{"CAS":"1096-72-6","Substance Name":"Hepzidine","IUPAC Name":"4-[(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)oxy]-1-methylpiperidine","Molecular Formula":"C21H25NO","SMILES":"CN1CCC(CC1)OC1C2=C(CCC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3","InChIKey":"MNIZCABHARMLFF-UHFFFAOYSA-N","Average Mass":307.437,"Monoisotopic Mass":307.19361}
{"CAS":"501951-42-4","Substance Name":"SB705498","IUPAC Name":"N-(2-Bromophenyl)-N'-{(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}urea","Molecular Formula":"C17H16BrF3N4O","SMILES":"FC(F)(F)C1=CN=C(C=C1)N1CC[C@H](C1)NC(=O)NC1=CC=CC=C1Br","InChI":"InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1","InChIKey":"JYILLRHXRVTRSH-GFCCVEGCSA-N","Average Mass":429.241,"Monoisotopic Mass":428.04596}
{"CAS":"95536-41-7","Substance Name":"Bacillibactin","Molecular Formula":"C39H42N6O18","SMILES":"C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)C2=C(O)C(O)=CC=C2)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)C2=C(O)C(O)=CC=C2)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)C1=C(O)C(O)=CC=C1","InChI":"InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1","InChIKey":"RCQTVEFBFUNTGM-BDVHUIKKSA-N","Average Mass":882.789,"Monoisotopic Mass":882.25556}
{"CAS":"71636-61-8","Substance Name":"SKF 81297","IUPAC Name":"6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol","Molecular Formula":"C16H16ClNO2","SMILES":"OC1=CC2=C(CCNCC2C2=CC=CC=C2)C(Cl)=C1O","InChI":"InChI=1/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2","InChIKey":"GHWJEDJMOVUXEC-UHFFFAOYSA-N","Average Mass":289.76,"Monoisotopic Mass":289.08696}
{"CAS":"NOCAS_1045358","Substance Name":"5-Hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)chromen-2-one","Molecular Formula":"C26H32O4","SMILES":"CCCCCCCC(C)(C)C1=CC(O)=C2C=C(CC3=C(O)C=CC=C3)C(=O)OC2=C1","InChI":"InChI=1S/C26H32O4/c1-4-5-6-7-10-13-26(2,3)20-16-23(28)21-15-19(25(29)30-24(21)17-20)14-18-11-8-9-12-22(18)27/h8-9,11-12,15-17,27-28H,4-7,10,13-14H2,1-3H3","InChIKey":"YNWOMOUVWNKICO-UHFFFAOYSA-N","Average Mass":408.538,"Monoisotopic Mass":408.23006}
{"CAS":"2208-51-7","Substance Name":"Pelanserin","IUPAC Name":"3-[3-(4-Phenylpiperazin-1-yl)propyl]quinazoline-2,4(1H,3H)-dione","Molecular Formula":"C21H24N4O2","SMILES":"O=C1NC2=CC=CC=C2C(=O)N1CCCN1CCN(CC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H24N4O2/c26-20-18-9-4-5-10-19(18)22-21(27)25(20)12-6-11-23-13-15-24(16-14-23)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,22,27)","InChIKey":"WPKPLSFHHBBLRY-UHFFFAOYSA-N","Average Mass":364.449,"Monoisotopic Mass":364.18993}
{"CAS":"1312-41-0","Substance Name":"Indium antimonide","Molecular Formula":"InSb","SMILES":"[In+3].[Sb-3]","InChI":"InChI=1S/In.Sb/q+3;-3","InChIKey":"BGIVRUQZVNIHKS-UHFFFAOYSA-N","Average Mass":236.578,"Monoisotopic Mass":235.80769}
{"CAS":"902143-01-5","Substance Name":"Florbetaben ((sup 18)F)","IUPAC Name":"4-{(E)-2-[4-(2-{2-[2-(~18~F)Fluoroethoxy]ethoxy}ethoxy)phenyl]ethenyl}-N-methylaniline","Molecular Formula":"C21H26[18F]NO3","SMILES":"CNC1=CC=C(\\C=C\\C2=CC=C(OCCOCCOCC[18F])C=C2)C=C1","InChI":"InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1","InChIKey":"NCWZOASIUQVOFA-FWZJPQCDSA-N","Average Mass":358.444,"Monoisotopic Mass":358.19221}
{"CAS":"7683-36-5","Substance Name":"Obidoxime","IUPAC Name":"[Oxybis(methylenepyridin-1-yl-4-ylidenemethanylylidene)]bis(oxoammonium)","Molecular Formula":"C14H16N4O3","SMILES":"O=[NH+]C=C1C=CN(COCN2C=CC(=C[NH+]=O)C=C2)C=C1","InChI":"InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2","InChIKey":"HIGRLDNHDGYWQJ-UHFFFAOYSA-P","Average Mass":288.306,"Monoisotopic Mass":288.12114}
{"CAS":"652978-45-5","Substance Name":"(1R,2S,3S,5S)-2-[3-(4-Chlorophenyl)-1,2-oxazol-5-yl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane","Molecular Formula":"C24H25ClN2O","SMILES":"[H][C@@]12CC[C@]([H])(N1C)[C@@]([H])(C1=CC(=NO1)C1=CC=C(Cl)C=C1)[C@]([H])(C2)C1=CC=C(C)C=C1","InChI":"InChI=1S/C24H25ClN2O/c1-15-3-5-16(6-4-15)20-13-19-11-12-22(27(19)2)24(20)23-14-21(26-28-23)17-7-9-18(25)10-8-17/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19-,20+,22+,24-/m0/s1","InChIKey":"MUVQRHMVRFZUGP-IKJKNFHUSA-N","Average Mass":392.93,"Monoisotopic Mass":392.16554}
{"CAS":"77-53-2","Substance Name":"(+)-Cedrol","IUPAC Name":"8alpha-Cedran-8-ol","Molecular Formula":"C15H26O","SMILES":"[H][C@@]12CC[C@@H](C)[C@]11C[C@]([H])(C2(C)C)[C@](C)(O)CC1","InChI":"InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1","InChIKey":"SVURIXNDRWRAFU-OGMFBOKVSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"426253-04-5","Substance Name":"Razupenem","Molecular Formula":"C18H21N3O4S2","SMILES":"[H][C@]12[C@@H](C)C(SC3=NC(=CS3)C3=C[C@H](C)NC3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O","InChI":"InChI=1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/t7-,8+,9+,12+,13+/m0/s1","InChIKey":"XFGOMLIRJYURLQ-GOKYHWASSA-N","Average Mass":407.5,"Monoisotopic Mass":407.09735}
{"CAS":"208255-80-5","Substance Name":"N-[N-(3,5-Difluorophenacetyl-L-alanyl)]-S-phenylglycine t-butyl ester","IUPAC Name":"tert-Butyl (2S)-({N-[(3,5-difluorophenyl)acetyl]-L-alanyl}amino)(phenyl)acetate","Molecular Formula":"C23H26F2N2O4","SMILES":"C[C@H](NC(=O)CC1=CC(F)=CC(F)=C1)C(=O)N[C@H](C(=O)OC(C)(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1","InChIKey":"DWJXYEABWRJFSP-XOBRGWDASA-N","Average Mass":432.468,"Monoisotopic Mass":432.18606}
{"CAS":"1484-85-1","Substance Name":"3,4-Methylenedioxyphenethylamine","IUPAC Name":"2-(2H-1,3-Benzodioxol-5-yl)ethan-1-amine","Molecular Formula":"C9H11NO2","SMILES":"NCCC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2","InChIKey":"RRIRDPSOCUCGBV-UHFFFAOYSA-N","Average Mass":165.192,"Monoisotopic Mass":165.07898}
{"CAS":"2873-14-5","Substance Name":"(1Z,3E,5Z,7E,9E,11Z,13E)-1,3,5,7,9,11,13-Cyclotetradecaheptaene","IUPAC Name":"(1Z,3E,5Z,7E,9Z,11E,13E)-Cyclotetradeca-1,3,5,7,9,11,13-heptaene","Molecular Formula":"C14H14","SMILES":"C1=CC=CC=CC=CC=CC=CC=C1","InChI":"InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2+,5-3+,6-4+,7-5+,8-6-,9-7-,10-8+,11-9+,12-10+,13-11+,14-12-,14-13-","InChIKey":"RYQWRHUSMUEYST-ILUIUFOYSA-N","Average Mass":182.266,"Monoisotopic Mass":182.10955}
{"CAS":"103-70-8","Substance Name":"Formanilide","IUPAC Name":"N-Phenylformamide","Molecular Formula":"C7H7NO","SMILES":"O=CNC1=CC=CC=C1","InChI":"InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)","InChIKey":"DYDNPESBYVVLBO-UHFFFAOYSA-N","Average Mass":121.139,"Monoisotopic Mass":121.05276}
{"CAS":"471-95-4","Substance Name":"Bufotalin","IUPAC Name":"16beta-(Acetyloxy)-3beta,14-dihydroxy-5beta-bufa-20,22-dienolide","Molecular Formula":"C26H36O6","SMILES":"[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=COC(=O)C=C3)[C@@]1(C)CC[C@H](O)C2","InChI":"InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1","InChIKey":"VOZHMAYHYHEWBW-NVOOAVKYSA-N","Average Mass":444.568,"Monoisotopic Mass":444.25119}
{"CAS":"110-63-4","Substance Name":"1,4-Butanediol","IUPAC Name":"Butane-1,4-diol","Molecular Formula":"C4H10O2","SMILES":"OCCCCO","InChI":"InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","InChIKey":"WERYXYBDKMZEQL-UHFFFAOYSA-N","Average Mass":90.122,"Monoisotopic Mass":90.06808}
{"CAS":"111-42-2","Substance Name":"Diethanolamine","IUPAC Name":"2,2'-Azanediyldi(ethan-1-ol)","Molecular Formula":"C4H11NO2","SMILES":"OCCNCCO","InChI":"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","InChIKey":"ZBCBWPMODOFKDW-UHFFFAOYSA-N","Average Mass":105.137,"Monoisotopic Mass":105.07898}
{"CAS":"1189246-68-1","Substance Name":"2,5-Dimethoxy-4-(methylseleno)benzeneethanamine","IUPAC Name":"2-[2,5-Dimethoxy-4-(methylselanyl)phenyl]ethan-1-amine","Molecular Formula":"C11H17NO2Se","SMILES":"COC1=CC(CCN)=C(OC)C=C1[Se]C","InChI":"InChI=1S/C11H17NO2Se/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5,12H2,1-3H3","InChIKey":"CXQUHXATPUFGMC-UHFFFAOYSA-N","Average Mass":274.233,"Monoisotopic Mass":275.04245}
{"CAS":"147-55-7","Substance Name":"Phenethicillin","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenoxypropanamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C17H20N2O5S","SMILES":"CC(OC1=CC=CC=C1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O","InChI":"InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1","InChIKey":"NONJJLVGHLVQQM-JHXYUMNGSA-N","Average Mass":364.42,"Monoisotopic Mass":364.10929}
{"CAS":"6476-36-4","Substance Name":"Triisopropylphosphine","IUPAC Name":"Tri(propan-2-yl)phosphane","Molecular Formula":"C9H21P","SMILES":"CC(C)P(C(C)C)C(C)C","InChI":"InChI=1S/C9H21P/c1-7(2)10(8(3)4)9(5)6/h7-9H,1-6H3","InChIKey":"IGNTWNVBGLNYDV-UHFFFAOYSA-N","Average Mass":160.241,"Monoisotopic Mass":160.13809}
{"CAS":"16721-80-5","Substance Name":"Sodium hydrosulfide","IUPAC Name":"Sodium hydrosulfide","Molecular Formula":"HNaS","SMILES":"[Na]S","InChI":"InChI=1S/Na.H2S/h;1H2/q+1;/p-1","InChIKey":"HYHCSLBZRBJJCH-UHFFFAOYSA-M","Average Mass":56.06,"Monoisotopic Mass":55.96966}
{"CAS":"965-90-2","Substance Name":"Ethylestrenol","IUPAC Name":"17alpha-19-Norpregn-4-en-17-ol","Molecular Formula":"C20H32O","SMILES":"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"AOXRBFRFYPMWLR-XGXHKTLJSA-N","Average Mass":288.475,"Monoisotopic Mass":288.24532}
{"CAS":"127191-97-3","Substance Name":"4-{2-[(Isoquinoline-5-sulfonyl)(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl}phenyl isoquinoline-5-sulfonate","IUPAC Name":"4-{2-[(Isoquinoline-5-sulfonyl)(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl}phenyl isoquinoline-5-sulfonate","Molecular Formula":"C38H35N5O6S2","SMILES":"CN(C(CC1=CC=C(OS(=O)(=O)C2=CC=CC3=CN=CC=C23)C=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC2=CN=CC=C12","InChI":"InChI=1/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3","InChIKey":"RJVLFQBBRSMWHX-UHFFFAOYSA-N","Average Mass":721.85,"Monoisotopic Mass":721.20288}
{"CAS":"52-24-4","Substance Name":"Thiotepa","IUPAC Name":"1,1',1''-Phosphorothioyltris(aziridine)","Molecular Formula":"C6H12N3PS","SMILES":"S=P(N1CC1)(N1CC1)N1CC1","InChI":"InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2","InChIKey":"FOCVUCIESVLUNU-UHFFFAOYSA-N","Average Mass":189.22,"Monoisotopic Mass":189.04896}
{"CAS":"102394-31-0","Substance Name":"AF-DX 116","IUPAC Name":"11-({2-[(Diethylamino)methyl]piperidin-1-yl}acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one","Molecular Formula":"C24H31N5O2","SMILES":"CCN(CC)CC1CCCCN1CC(=O)N1C2=C(C=CC=C2)C(=O)NC2=C1N=CC=C2","InChI":"InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)","InChIKey":"UBRKDAVQCKZSPO-UHFFFAOYSA-N","Average Mass":421.545,"Monoisotopic Mass":421.24777}
{"CAS":"NOCAS_1045668","Substance Name":"2β-((3,4-Methyl​enedioxy​phenoxy)methyl)-3α-(4-fluorophenyl)nortropane","Molecular Formula":"C21H22FNO3","SMILES":"FC1=CC=C(C=C1)C1CC2CCC(N2)C1COC1=CC=C2OCOC2=C1","InChI":"InChI=1/C21H22FNO3/c22-14-3-1-13(2-4-14)17-9-15-5-7-19(23-15)18(17)11-24-16-6-8-20-21(10-16)26-12-25-20/h1-4,6,8,10,15,17-19,23H,5,7,9,11-12H2","InChIKey":"HAHQKXHPHSTOFJ-UHFFFAOYNA-N","Average Mass":355.409,"Monoisotopic Mass":355.15837}
{"CAS":"24678-13-5","Substance Name":"Lenperone","IUPAC Name":"4-[4-(4-Fluorobenzoyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one","Molecular Formula":"C22H23F2NO2","SMILES":"FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(=O)C1=CC=C(F)C=C1","InChI":"InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2","InChIKey":"WCIBOXFOUGQLFC-UHFFFAOYSA-N","Average Mass":371.428,"Monoisotopic Mass":371.16969}
{"CAS":"53583-79-2","Substance Name":"Sultopride","IUPAC Name":"5-(Ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide","Molecular Formula":"C17H26N2O4S","SMILES":"CCN1CCCC1CNC(=O)C1=CC(=CC=C1OC)S(=O)(=O)CC","InChI":"InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)","InChIKey":"UNRHXEPDKXPRTM-UHFFFAOYSA-N","Average Mass":354.47,"Monoisotopic Mass":354.16133}
{"CAS":"621-44-3","Substance Name":"3-Nitro-L-tyrosine","Molecular Formula":"C9H10N2O5","SMILES":"N[C@@H](CC1=CC(=C(O)C=C1)[N+]([O-])=O)C(O)=O","InChI":"InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1","InChIKey":"FBTSQILOGYXGMD-LURJTMIESA-N","Average Mass":226.188,"Monoisotopic Mass":226.05897}
{"CAS":"938-73-8","Substance Name":"2-Ethoxybenzamide","IUPAC Name":"2-Ethoxybenzamide","Molecular Formula":"C9H11NO2","SMILES":"CCOC1=C(C=CC=C1)C(N)=O","InChI":"InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)","InChIKey":"SBNKFTQSBPKMBZ-UHFFFAOYSA-N","Average Mass":165.192,"Monoisotopic Mass":165.07898}
{"CAS":"854107-55-4","Substance Name":"Ponesimod","IUPAC Name":"(2Z,5Z)-5-({3-Chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl}methylidene)-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one","Molecular Formula":"C23H25ClN2O4S","SMILES":"CCC\\N=C1/S\\C(=C/C2=CC(Cl)=C(OC[C@H](O)CO)C=C2)C(=O)N1C1=CC=CC=C1C","InChI":"InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1","InChIKey":"LPAUOXUZGSBGDU-STDDISTJSA-N","Average Mass":460.97,"Monoisotopic Mass":460.12236}
{"CAS":"2508-19-2","Substance Name":"Trinitrobenzenesulfonic acid","IUPAC Name":"2,4,6-Trinitrobenzene-1-sulfonic acid","Molecular Formula":"C6H3N3O9S","SMILES":"OS(=O)(=O)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)","InChIKey":"NHJVRSWLHSJWIN-UHFFFAOYSA-N","Average Mass":293.16,"Monoisotopic Mass":292.959}
{"CAS":"68462-55-5","Substance Name":"Glutamate-1-semialdehyde","IUPAC Name":"(4S)-4-Amino-5-oxopentanoic acid","Molecular Formula":"C5H9NO3","SMILES":"[H]C(=O)[C@@H](N)CCC(O)=O","InChI":"InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1","InChIKey":"MPUUQNGXJSEWTF-BYPYZUCNSA-N","Average Mass":131.131,"Monoisotopic Mass":131.05824}
{"CAS":"17795-27-6","Substance Name":"3-(2-Propen-1-ylsulfinyl)alanine","IUPAC Name":"3-(Prop-2-ene-1-sulfinyl)alanine","Molecular Formula":"C6H11NO3S","SMILES":"NC(CS(=O)CC=C)C(O)=O","InChI":"InChI=1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)","InChIKey":"XUHLIQGRKRUKPH-UHFFFAOYSA-N","Average Mass":177.22,"Monoisotopic Mass":177.04596}
{"CAS":"626-77-7","Substance Name":"Propyl hexanoate","IUPAC Name":"Propyl hexanoate","Molecular Formula":"C9H18O2","SMILES":"CCCCCC(=O)OCCC","InChI":"InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3","InChIKey":"HTUIWRWYYVBCFT-UHFFFAOYSA-N","Average Mass":158.241,"Monoisotopic Mass":158.13068}
{"CAS":"95-70-5","Substance Name":"2-Methyl-1,4-benzenediamine","IUPAC Name":"2-Methylbenzene-1,4-diamine","Molecular Formula":"C7H10N2","SMILES":"CC1=C(N)C=CC(N)=C1","InChI":"InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3","InChIKey":"OBCSAIDCZQSFQH-UHFFFAOYSA-N","Average Mass":122.171,"Monoisotopic Mass":122.0844}
{"CAS":"168180-17-4","Substance Name":"Prymnesin 1","Molecular Formula":"C107H154Cl3NO44","SMILES":"[H][C@]1(O[C@@H](OC(C(O)C(O)CC(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)C[C@H]2O[C@]([H])([C@@H](O)[C@H](O)[C@@H]2O)[C@@]2([H])O[C@@]3([H])CC[C@@]([H])(O[C@]3([H])[C@@H](O)[C@H]2O)[C@@]2([H])O[C@@]3([H])[C@@H](Cl)C[C@@]([H])(O[C@]3([H])C[C@H]2O)[C@@]2([H])O[C@@]3([H])[C@@H](O)C[C@@]([H])(O[C@]3([H])C[C@@H]2O)[C@@]2([H])CC[C@]3([H])O[C@@]([H])([C@H](C)C[C@]3([H])O2)[C@]2([H])CC[C@@]3([H])O[C@@]4([H])C[C@@]5([H])O[C@@]6([H])CC[C@@H](O[C@]6([H])C[C@]5([H])O[C@]4([H])C[C@H](O)[C@]3([H])O2)\\C=C\\C=C\\CC(N)C\\C=C\\C=C\\C#CCCC#C\\C=C\\Cl)C(O)C(O)C(Cl)CC#CC#C)[C@H](O)[C@H]1O)[C@H](O)CO","InChI":"InChI=1S/C107H154Cl3NO44/c1-3-4-15-23-49(109)79(122)85(128)102(155-107-92(135)89(132)100(154-107)57(120)43-112)81(124)51(114)35-77(149-105-90(133)80(123)58(121)45-136-105)99(153-106-91(134)83(126)78(44-113)150-106)54(117)38-73-82(125)84(127)86(129)103(148-73)104-88(131)87(130)101-65(147-104)31-30-64(146-101)96-55(118)39-75-94(151-96)50(110)34-74(143-75)97-56(119)40-76-98(152-97)53(116)36-67(142-76)60-26-27-61-66(138-60)33-46(2)93(144-61)62-28-29-63-95(145-62)52(115)37-68-70(140-63)42-71-72(141-68)41-69-59(139-71)25-24-48(137-69)22-18-14-17-21-47(111)20-16-12-10-8-6-5-7-9-11-13-19-32-108/h1,8,10,12,14,16-19,22,32,46-107,112-135H,7,9,20-21,23-31,33-45,111H2,2H3/b10-8+,16-12+,17-14+,22-18+,32-19+/t46-,47?,48+,49?,50+,51?,52+,53+,54?,55-,56+,57-,58-,59+,60-,61+,62+,63-,64-,65+,66+,67-,68-,69-,70+,71-,72+,73-,74-,75-,76-,77?,78-,79?,80-,81?,82-,83-,84-,85?,86+,87+,88-,89-,90+,91-,92-,93+,94+,95+,96+,97+,98+,99?,100+,101+,102?,103-,104+,105+,106-,107+/m1/s1","InChIKey":"JWYXXCZNFFQYGQ-WLSXIHOXSA-N","Average Mass":2264.72,"Monoisotopic Mass":2261.89093}
{"CAS":"102067-84-5","Substance Name":"3-[(3,4-Dihydroxyphenyl)methylene]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"OC1=CC=C2C(=O)C(COC2=C1)=CC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C16H12O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-7,17-19H,8H2","InChIKey":"KVYZXXBTJHJISR-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"356057-34-6","Substance Name":"Darapladib","IUPAC Name":"N-[2-(Diethylamino)ethyl]-2-(2-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)-N-{[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl}acetamide","Molecular Formula":"C36H38F4N4O2S","SMILES":"CCN(CC)CCN(CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C(=O)CN1C2=C(CCC2)C(=O)N=C1SCC1=CC=C(F)C=C1","InChI":"InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3","InChIKey":"WDPFJWLDPVQCAJ-UHFFFAOYSA-N","Average Mass":666.78,"Monoisotopic Mass":666.26516}
{"CAS":"17795-26-5","Substance Name":"S-Allyl-L-cysteine sulfoxide","IUPAC Name":"3-(Prop-2-ene-1-sulfinyl)-L-alanine","Molecular Formula":"C6H11NO3S","SMILES":"N[C@@H](CS(=O)CC=C)C(O)=O","InChI":"InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1","InChIKey":"XUHLIQGRKRUKPH-ITZCMCNPSA-N","Average Mass":177.22,"Monoisotopic Mass":177.04596}
{"CAS":"14878-96-7","Substance Name":"Methanethiolatoirontricarbonyl dimer","Molecular Formula":"C8H6Fe2O6S2","SMILES":"C[S-].C[S-].[O]#C[Fe+](C#[O])C#[O].[O]#C[Fe+](C#[O])C#[O]","InChI":"InChI=1S/6CO.2CH4S.2Fe/c8*1-2;;/h;;;;;;2*2H,1H3;;/q;;;;;;;;2*+1/p-2","InChIKey":"QITXPTPNJGRGJZ-UHFFFAOYSA-L","Average Mass":373.94,"Monoisotopic Mass":373.83045}
{"CAS":"68555-08-8","Substance Name":"Sterols"}
{"CAS":"512-85-6","Substance Name":"1-Methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene","IUPAC Name":"(1S,4S)-1-Methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene","Molecular Formula":"C10H16O2","SMILES":"CC(C)[C@]12CC[C@](C)(OO1)C=C2","InChI":"InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m1/s1","InChIKey":"MGYMHQJELJYRQS-ZJUUUORDSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"593-50-0","Substance Name":"1-Triacontanol","IUPAC Name":"Triacontan-1-ol","Molecular Formula":"C30H62O","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3","InChIKey":"REZQBEBOWJAQKS-UHFFFAOYSA-N","Average Mass":438.825,"Monoisotopic Mass":438.48007}
{"CAS":"94317-64-3","Substance Name":"N-Butylphosphorothioic triamide","IUPAC Name":"N-Butylphosphorothioic triamide","Molecular Formula":"C4H14N3PS","SMILES":"CCCCNP(N)(N)=S","InChI":"InChI=1S/C4H14N3PS/c1-2-3-4-7-8(5,6)9/h2-4H2,1H3,(H5,5,6,7,9)","InChIKey":"HEPPIYNOUFWEPP-UHFFFAOYSA-N","Average Mass":167.21,"Monoisotopic Mass":167.06461}
{"CAS":"1093861-60-9","Substance Name":"Afoxolaner","IUPAC Name":"4-{5-[3-Chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}-N-{2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl}naphthalene-1-carboxamide","Molecular Formula":"C26H17ClF9N3O3","SMILES":"FC(F)(F)CNC(=O)CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12","InChI":"InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)","InChIKey":"OXDDDHGGRFRLEE-UHFFFAOYSA-N","Average Mass":625.88,"Monoisotopic Mass":625.08147}
{"CAS":"18979-61-8","Substance Name":"4-Butylresorcinol","IUPAC Name":"4-Butylbenzene-1,3-diol","Molecular Formula":"C10H14O2","SMILES":"CCCCC1=C(O)C=C(O)C=C1","InChI":"InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3","InChIKey":"CSHZYWUPJWVTMQ-UHFFFAOYSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"92448-22-1","Substance Name":"Sialyl Lewis a","IUPAC Name":"5-Acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucose","Molecular Formula":"C31H52N2O23","SMILES":"[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1","InChIKey":"INZOTETZQBPBCE-NYLDSJSYSA-N","Average Mass":820.748,"Monoisotopic Mass":820.29609}
{"CAS":"1346528-50-4","Substance Name":"JNJ-42165279","Molecular Formula":"C18H17ClF2N4O3","SMILES":"FC1(F)OC2=CC=C(CN3CCN(CC3)C(=O)NC3=CN=CC=C3Cl)C=C2O1","InChI":"InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)","InChIKey":"YWGYNGCRVZLMCS-UHFFFAOYSA-N","Average Mass":410.81,"Monoisotopic Mass":410.09572}
{"CAS":"65-45-2","Substance Name":"Salicylamide","IUPAC Name":"2-Hydroxybenzamide","Molecular Formula":"C7H7NO2","SMILES":"NC(=O)C1=CC=CC=C1O","InChI":"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","InChIKey":"SKZKKFZAGNVIMN-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"67-51-6","Substance Name":"3,5-Dimethylpyrazole","IUPAC Name":"3,5-Dimethyl-1H-pyrazole","Molecular Formula":"C5H8N2","SMILES":"CC1=CC(C)=NN1","InChI":"InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)","InChIKey":"SDXAWLJRERMRKF-UHFFFAOYSA-N","Average Mass":96.133,"Monoisotopic Mass":96.06875}
{"CAS":"8038-65-1","Substance Name":"Ambergris"}
{"CAS":"378-44-9","Substance Name":"Betamethasone","IUPAC Name":"9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H29FO5","SMILES":"[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1","InChIKey":"UREBDLICKHMUKA-DVTGEIKXSA-N","Average Mass":392.467,"Monoisotopic Mass":392.1999}
{"CAS":"29075-95-4","Substance Name":"Acetylide ion","Molecular Formula":"C2H","SMILES":"C#[C-]","InChI":"InChI=1S/C2H/c1-2/h1H/q-1","InChIKey":"BLRXYTIIKIPJQL-UHFFFAOYSA-N","Average Mass":25.031,"Monoisotopic Mass":25.00837}
{"CAS":"860-22-0","Substance Name":"C.I. Acid Blue 74","IUPAC Name":"Disodium 3-oxo-2-(3-oxo-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate","Molecular Formula":"C16H8N2Na2O8S2","SMILES":"[Na+].[Na+].[O-]S(=O)(=O)C1=CC=C2NC(C(=O)C2=C1)=C1NC2=CC=C(C=C2C1=O)S([O-])(=O)=O","InChI":"InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2","InChIKey":"KHLVKKOJDHCJMG-UHFFFAOYSA-L","Average Mass":466.35,"Monoisotopic Mass":465.95175}
{"CAS":"2252403-56-6","Substance Name":"6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(2-propanyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(2-propenoyl)-1-piperazinyl]pyrido[2,3-d]pyrimidin-2(1H)-one","Molecular Formula":"C30H30F2N6O3","SMILES":"CC(C)C1=C(N2C(=O)N=C(N3CCN(C[C@@H]3C)C(=O)C=C)C3=CC(F)=C(N=C23)C2=C(F)C=CC=C2O)C(C)=CC=N1","InChI":"InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1","InChIKey":"NXQKSXLFSAEQCZ-SFHVURJKSA-N","Average Mass":560.606,"Monoisotopic Mass":560.23474}
{"CAS":"313553-47-8","Substance Name":"N-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]benzamide--hydrogen chloride (1/1)","IUPAC Name":"N-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]benzamide--hydrogen chloride (1/1)","Molecular Formula":"C18H17ClN2OS","SMILES":"Cl.CC1=CC(C)=C(C=C1)C1=CSC(NC(=O)C2=CC=CC=C2)=N1","InChI":"InChI=1S/C18H16N2OS.ClH/c1-12-8-9-15(13(2)10-12)16-11-22-18(19-16)20-17(21)14-6-4-3-5-7-14;/h3-11H,1-2H3,(H,19,20,21);1H","InChIKey":"DYJVVODHGPIUPM-UHFFFAOYSA-N","Average Mass":344.86,"Monoisotopic Mass":344.07501}
{"CAS":"17014-71-0","Substance Name":"Dipotassium peroxide","IUPAC Name":"Dipotassium dioxidanediide","Molecular Formula":"K2O2","SMILES":"[K]OO[K]","InChI":"InChI=1S/2K.O2/c;;1-2/q2*+1;-2","InChIKey":"XXQBEVHPUKOQEO-UHFFFAOYSA-N","Average Mass":110.195,"Monoisotopic Mass":109.91724}
{"CAS":"113-38-2","Substance Name":"Estradiol dipropionate","IUPAC Name":"17beta-Estra-1(10),2,4-triene-3,17-diyl dipropanoate","Molecular Formula":"C24H32O4","SMILES":"[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)CC)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1","InChIKey":"JQIYNMYZKRGDFK-RUFWAXPRSA-N","Average Mass":384.516,"Monoisotopic Mass":384.23006}
{"CAS":"89943-82-8","Substance Name":"(+/-)-Cicletanine","IUPAC Name":"3-(4-Chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol","Molecular Formula":"C14H12ClNO2","SMILES":"CC1=NC=C2C(OCC2=C1O)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3","InChIKey":"CVKNDPRBJVBDSS-UHFFFAOYSA-N","Average Mass":261.71,"Monoisotopic Mass":261.05566}
{"CAS":"141-43-5","Substance Name":"Ethanolamine","IUPAC Name":"2-Aminoethan-1-ol","Molecular Formula":"C2H7NO","SMILES":"NCCO","InChI":"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","InChIKey":"HZAXFHJVJLSVMW-UHFFFAOYSA-N","Average Mass":61.084,"Monoisotopic Mass":61.05276}
{"CAS":"2387-71-5","Substance Name":"Argininosuccinic acid","IUPAC Name":"N-{N'-[(4S)-4-Amino-4-carboxybutyl]carbamimidoyl}-L-aspartic acid","Molecular Formula":"C10H18N4O6","SMILES":"N[C@@H](CCC\\N=C(/N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1","InChIKey":"KDZOASGQNOPSCU-WDSKDSINSA-N","Average Mass":290.276,"Monoisotopic Mass":290.12263}
{"CAS":"1821-02-9","Substance Name":"Alpha-Ketovaleric acid","IUPAC Name":"2-Oxopentanoic acid","Molecular Formula":"C5H8O3","SMILES":"CCCC(=O)C(O)=O","InChI":"InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","InChIKey":"KDVFRMMRZOCFLS-UHFFFAOYSA-N","Average Mass":116.116,"Monoisotopic Mass":116.04734}
{"CAS":"61622-34-2","Substance Name":"Cefotiam","IUPAC Name":"(6R,7R)-7-[2-(2-Amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C18H23N9O4S3","SMILES":"CN(C)CCN1N=NN=C1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC1=CSC(N)=N1)C2=O)C(O)=O","InChI":"InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1","InChIKey":"QYQDKDWGWDOFFU-IUODEOHRSA-N","Average Mass":525.62,"Monoisotopic Mass":525.10351}
{"CAS":"36703-88-5","Substance Name":"Inosine acedobene dimepranol","Molecular Formula":"C52H78N10O17","SMILES":"CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.CC(=O)NC1=CC=C(C=C1)C(O)=O.CC(=O)NC1=CC=C(C=C1)C(O)=O.CC(=O)NC1=CC=C(C=C1)C(O)=O.OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O","InChI":"InChI=1/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;;;/s2","InChIKey":"YLDCUKJMEKGGFI-CLMCIKHVNA-N","Average Mass":1115.249,"Monoisotopic Mass":1114.55464}
{"CAS":"65647-65-6","Substance Name":"5,5,5-Trichloro-4-methyl-2-[methyl(4,4,4-trichloro-3-methylbutanoyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]pentanimidic acid","IUPAC Name":"5,5,5-Trichloro-4-methyl-2-[methyl(4,4,4-trichloro-3-methylbutanoyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]pentanimidic acid","Molecular Formula":"C17H23Cl6N3O2S","SMILES":"CC(CC(N(C)C(=O)CC(C)C(Cl)(Cl)Cl)C(O)=NC(C)C1=NC=CS1)C(Cl)(Cl)Cl","InChI":"InChI=1/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)","InChIKey":"BFVRAKVNXYQMID-UHFFFAOYSA-N","Average Mass":546.15,"Monoisotopic Mass":542.96421}
{"CAS":"51-64-9","Substance Name":"Dextroamphetamine","IUPAC Name":"(2S)-1-Phenylpropan-2-amine","Molecular Formula":"C9H13N","SMILES":"C[C@H](N)CC1=CC=CC=C1","InChI":"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1","InChIKey":"KWTSXDURSIMDCE-QMMMGPOBSA-N","Average Mass":135.21,"Monoisotopic Mass":135.1048}
{"CAS":"2919-66-6","Substance Name":"Melengestrol acetate","IUPAC Name":"6-Methyl-16-methylidene-3,20-dioxopregna-4,6-dien-17-yl acetate","Molecular Formula":"C25H32O4","SMILES":"CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1","InChIKey":"UDKABVSQKJNZBH-DWNQPYOZSA-N","Average Mass":396.527,"Monoisotopic Mass":396.23006}
{"CAS":"7440-12-2","Substance Name":"Promethium","IUPAC Name":"Promethium","Molecular Formula":"Pm","SMILES":"[Pm]","InChI":"InChI=1S/Pm","InChIKey":"VQMWBBYLQSCNPO-UHFFFAOYSA-N","Average Mass":145,"Monoisotopic Mass":145}
{"CAS":"63659-18-7","Substance Name":"Betaxolol","IUPAC Name":"1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C18H29NO3","SMILES":"CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1","InChI":"InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3","InChIKey":"NWIUTZDMDHAVTP-UHFFFAOYSA-N","Average Mass":307.434,"Monoisotopic Mass":307.21474}
{"CAS":"25378-22-7","Substance Name":"Dodecene"}
{"CAS":"20427-56-9","Substance Name":"Ruthenium tetroxide","IUPAC Name":"Tetrakis(oxido)ruthenium","Molecular Formula":"O4Ru","SMILES":"O=[Ru](=O)(=O)=O","InChI":"InChI=1S/4O.Ru","InChIKey":"GJFMDWMEOCWXGJ-UHFFFAOYSA-N","Average Mass":165.07,"Monoisotopic Mass":165.884}
{"CAS":"142720-24-9","Substance Name":"2-(4-Fluorophenyl)-N,N-dihexyl-1H-indole-3-acetamide","IUPAC Name":"2-[2-(4-Fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide","Molecular Formula":"C28H37FN2O","SMILES":"CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=CC=CC=C12)C1=CC=C(F)C=C1","InChI":"InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3","InChIKey":"VUWXAQFLTSBUDB-UHFFFAOYSA-N","Average Mass":436.615,"Monoisotopic Mass":436.28899}
{"CAS":"13569-70-5","Substance Name":"Niobium chloride (NbCl4)","IUPAC Name":"Niobium(4+) tetrachloride","Molecular Formula":"Cl4Nb","SMILES":"Cl[Nb](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Nb/h4*1H;/q;;;;+4/p-4","InChIKey":"FCLAPXQWWIRXCV-UHFFFAOYSA-J","Average Mass":234.71,"Monoisotopic Mass":232.78178}
{"CAS":"1400742-66-6","Substance Name":"2-(1-Pyrrolidinyl)-1-(2-thienyl)-1-pentanone","IUPAC Name":"2-(Pyrrolidin-1-yl)-1-(thiophen-2-yl)pentan-1-one","Molecular Formula":"C13H19NOS","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC=CS1","InChI":"InChI=1/C13H19NOS/c1-2-6-11(14-8-3-4-9-14)13(15)12-7-5-10-16-12/h5,7,10-11H,2-4,6,8-9H2,1H3","InChIKey":"OOSRPGUQJAKBLV-UHFFFAOYSA-N","Average Mass":237.36,"Monoisotopic Mass":237.11873}
{"CAS":"1309-64-4","Substance Name":"Antimony trioxide","IUPAC Name":"Distiboxane-1,3-dione","Molecular Formula":"O3Sb2","SMILES":"O=[Sb]O[Sb]=O","InChI":"InChI=1S/3O.2Sb","InChIKey":"ADCOVFLJGNWWNZ-UHFFFAOYSA-N","Average Mass":291.517,"Monoisotopic Mass":289.79236}
{"CAS":"16574-43-9","Substance Name":"Spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthene]-3',4',5',6'-tetrol, 2',7'-dibromo-, 1,1-dioxide","IUPAC Name":"2',7'-Dibromo-3',4',5',6'-tetrahydroxy-1H-1lambda~6~-spiro[[2,1]benzoxathiole-3,9'-xanthene]-1,1-dione","Molecular Formula":"C19H10Br2O8S","SMILES":"OC1=C(Br)C=C2C(OC3=C(O)C(O)=C(Br)C=C3C22OS(=O)(=O)C3=CC=CC=C23)=C1O","InChI":"InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H","InChIKey":"QFXYYBXMARTXHI-UHFFFAOYSA-N","Average Mass":558.15,"Monoisotopic Mass":555.84631}
{"CAS":"5588-84-1","Substance Name":"Vanadyl triisopropoxide","IUPAC Name":"(Oxido)tris(propan-2-olato)vanadium","Molecular Formula":"C9H21O4V","SMILES":"CC(C)O[V](=O)(OC(C)C)OC(C)C","InChI":"InChI=1S/3C3H7O.O.V/c3*1-3(2)4;;/h3*3H,1-2H3;;/q3*-1;;+3","InChIKey":"DSGGJXAUQHKOGQ-UHFFFAOYSA-N","Average Mass":244.205,"Monoisotopic Mass":244.08794}
{"CAS":"53497-58-8","Substance Name":"1H-Indole-2-thiol","IUPAC Name":"1H-Indole-2-thiol","Molecular Formula":"C8H7NS","SMILES":"SC1=CC2=CC=CC=C2N1","InChI":"InChI=1S/C8H7NS/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5,9-10H","InChIKey":"FVRYCPZDHKLBNR-UHFFFAOYSA-N","Average Mass":149.21,"Monoisotopic Mass":149.02992}
{"CAS":"10237-77-1","Substance Name":"3-Hydroxypentanoic acid","IUPAC Name":"3-Hydroxypentanoic acid","Molecular Formula":"C5H10O3","SMILES":"CCC(O)CC(O)=O","InChI":"InChI=1/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","InChIKey":"REKYPYSUBKSCAT-UHFFFAOYSA-N","Average Mass":118.132,"Monoisotopic Mass":118.06299}
{"CAS":"2030-63-9","Substance Name":"Clofazimine","IUPAC Name":"N,5-Bis(4-chlorophenyl)-3-[(propan-2-yl)imino]-3,5-dihydrophenazin-2-amine","Molecular Formula":"C27H22Cl2N4","SMILES":"CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=CC=CC=C3N=C2C=C1NC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3","InChIKey":"WDQPAMHFFCXSNU-UHFFFAOYSA-N","Average Mass":473.4,"Monoisotopic Mass":472.12215}
{"CAS":"80-68-2","Substance Name":"DL-Threonine","IUPAC Name":"L-Threonine","Molecular Formula":"C4H9NO3","SMILES":"C[C@@H](O)[C@H](N)C(O)=O","InChI":"InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/s2","InChIKey":"AYFVYJQAPQTCCC-GBXIJSLDSA-N","Average Mass":119.12,"Monoisotopic Mass":119.05824}
{"CAS":"5266-20-6","Substance Name":"Lithium orotate","IUPAC Name":"Lithium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate","Molecular Formula":"C5H3LiN2O4","SMILES":"[Li+].[O-]C(=O)C1=CC(=O)NC(=O)N1","InChI":"InChI=1S/C5H4N2O4.Li/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);/q;+1/p-1","InChIKey":"IZJGDPULXXNWJP-UHFFFAOYSA-M","Average Mass":162.03,"Monoisotopic Mass":162.02528}
{"CAS":"587-63-3","Substance Name":"Dihydrokavain","IUPAC Name":"(6S)-4-Methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one","Molecular Formula":"C14H16O3","SMILES":"COC1=CC(=O)O[C@@H](CCC2=CC=CC=C2)C1","InChI":"InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1","InChIKey":"VOOYTQRREPYRIW-LBPRGKRZSA-N","Average Mass":232.279,"Monoisotopic Mass":232.10994}
{"CAS":"207-08-9","Substance Name":"Benzo[k]fluoranthene","IUPAC Name":"Benzo[k]fluoranthene","Molecular Formula":"C20H12","SMILES":"C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1","InChI":"InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H","InChIKey":"HAXBIWFMXWRORI-UHFFFAOYSA-N","Average Mass":252.316,"Monoisotopic Mass":252.0939}
{"CAS":"1569-69-3","Substance Name":"Cyclohexanethiol","IUPAC Name":"Cyclohexanethiol","Molecular Formula":"C6H12S","SMILES":"SC1CCCCC1","InChI":"InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","InChIKey":"CMKBCTPCXZNQKX-UHFFFAOYSA-N","Average Mass":116.22,"Monoisotopic Mass":116.06597}
{"CAS":"1344-57-6","Substance Name":"Uranium oxide (UO2)","IUPAC Name":"Uranium(4+) dioxide","Molecular Formula":"O2U","SMILES":"[O--].[O--].[U+4]","InChI":"InChI=1S/2O.U/q2*-2;+4","InChIKey":"OOAWCECZEHPMBX-UHFFFAOYSA-N","Average Mass":270.027,"Monoisotopic Mass":270.04062}
{"CAS":"65-85-0","Substance Name":"Benzoic acid","IUPAC Name":"Benzoic acid","Molecular Formula":"C7H6O2","SMILES":"OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","InChIKey":"WPYMKLBDIGXBTP-UHFFFAOYSA-N","Average Mass":122.123,"Monoisotopic Mass":122.03678}
{"CAS":"520-17-2","Substance Name":"Leucopelargonidin","IUPAC Name":"2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol","Molecular Formula":"C15H14O6","SMILES":"OC1C(O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1","InChI":"InChI=1/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H","InChIKey":"FSVMLWOLZHGCQX-UHFFFAOYSA-N","Average Mass":290.271,"Monoisotopic Mass":290.07904}
{"CAS":"37106-97-1","Substance Name":"Bentiromide","IUPAC Name":"4-[(N-Benzoyl-L-tyrosyl)amino]benzoic acid","Molecular Formula":"C23H20N2O5","SMILES":"OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1","InChIKey":"SPPTWHFVYKCNNK-FQEVSTJZSA-N","Average Mass":404.422,"Monoisotopic Mass":404.13722}
{"CAS":"56360-46-4","Substance Name":"4′,5′-Dibromo-3′,6′-dihydroxy-2′,7′-dinitrospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one","IUPAC Name":"4',5'-Dibromo-3',6'-dihydroxy-2',7'-dinitro-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one","Molecular Formula":"C20H8Br2N2O9","SMILES":"OC1=C(C=C2C(OC3=C(Br)C(O)=C(C=C3C22OC(=O)C3=CC=CC=C23)[N+]([O-])=O)=C1Br)[N+]([O-])=O","InChI":"InChI=1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H","InChIKey":"ZBQZBWKNGDEDOA-UHFFFAOYSA-N","Average Mass":580.097,"Monoisotopic Mass":577.85966}
{"CAS":"107-14-2","Substance Name":"Chloroacetonitrile","IUPAC Name":"Chloroacetonitrilato","Molecular Formula":"C2H2ClN","SMILES":"ClCC#N","InChI":"InChI=1S/C2H2ClN/c3-1-2-4/h1H2","InChIKey":"RENMDAKOXSCIGH-UHFFFAOYSA-N","Average Mass":75.5,"Monoisotopic Mass":74.98758}
{"CAS":"518-28-5","Substance Name":"Podofilox","IUPAC Name":"(5R,5aR,8aR,9R)-9-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one","Molecular Formula":"C22H22O8","SMILES":"[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O","InChI":"InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1","InChIKey":"YJGVMLPVUAXIQN-XVVDYKMHSA-N","Average Mass":414.41,"Monoisotopic Mass":414.13147}
{"CAS":"515-03-7","Substance Name":"Sclareol","IUPAC Name":"(1R,2R,4aS,8aS)-1-[(3R)-3-Hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol","Molecular Formula":"C20H36O2","SMILES":"C[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)C=C","InChI":"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1","InChIKey":"XVULBTBTFGYVRC-HHUCQEJWSA-N","Average Mass":308.506,"Monoisotopic Mass":308.27153}
{"CAS":"92-82-0","Substance Name":"Phenazine","IUPAC Name":"Phenazine","Molecular Formula":"C12H8N2","SMILES":"C1=CC2=NC3=CC=CC=C3N=C2C=C1","InChI":"InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H","InChIKey":"PCNDJXKNXGMECE-UHFFFAOYSA-N","Average Mass":180.21,"Monoisotopic Mass":180.06875}
{"CAS":"12012-95-2","Substance Name":"Allylpalladium chloride dimer","IUPAC Name":"Di-mu-chloridobis(eta~3~-prop-1-enato)dipalladium","Molecular Formula":"C6H10Cl2Pd2","SMILES":"[Cl-].[Cl-].[Pd++].[Pd++].[CH2-]C=C.[CH2-]C=C","InChI":"InChI=1S/2C3H5.2ClH.2Pd/c2*1-3-2;;;;/h2*3H,1-2H2;2*1H;;/q2*-1;;;2*+2/p-2","InChIKey":"PENAXHPKEVTBLF-UHFFFAOYSA-L","Average Mass":365.89,"Monoisotopic Mass":363.82292}
{"CAS":"3399-67-5","Substance Name":"Cholamine chloride hydrochloride","IUPAC Name":"2-Amino-N,N,N-trimethylethan-1-aminium chloride","Molecular Formula":"C5H15ClN2","SMILES":"[Cl-].C[N+](C)(C)CCN","InChI":"InChI=1S/C5H15N2.ClH/c1-7(2,3)5-4-6;/h4-6H2,1-3H3;1H/q+1;/p-1","InChIKey":"VSZWLDAGOXQHNB-UHFFFAOYSA-M","Average Mass":138.64,"Monoisotopic Mass":138.09238}
{"CAS":"72-57-1","Substance Name":"C.I. Direct Blue 14","IUPAC Name":"Tetrasodium 3,3'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonate)","Molecular Formula":"C34H24N6Na4O14S4","SMILES":"[Na+].[Na+].[Na+].[Na+].CC1=CC(=CC=C1N=NC1=C(C=C2C=C(C=C(N)C2=C1O)S([O-])(=O)=O)S([O-])(=O)=O)C1=CC(C)=C(C=C1)N=NC1=C(C=C2C=C(C=C(N)C2=C1O)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4","InChIKey":"GLNADSQYFUSGOU-UHFFFAOYSA-J","Average Mass":960.79,"Monoisotopic Mass":959.98241}
{"CAS":"2698-41-1","Substance Name":"(2-Chlorobenzylidene)propanedinitrile","IUPAC Name":"[(2-Chlorophenyl)methylidene]propanedinitrile","Molecular Formula":"C10H5ClN2","SMILES":"ClC1=CC=CC=C1C=C(C#N)C#N","InChI":"InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H","InChIKey":"JJNZXLAFIPKXIG-UHFFFAOYSA-N","Average Mass":188.61,"Monoisotopic Mass":188.01413}
{"CAS":"4682-48-8","Substance Name":"Lactosylceramide"}
{"CAS":"1657028-64-2","Substance Name":"AT-076","Molecular Formula":"C26H35N3O3","SMILES":"CC(C)[C@H](CN1CCC(CC1)C1=CC(O)=CC=C1)NC(=O)[C@H]1CC2=CC=C(O)C=C2CN1","InChI":"InChI=1S/C26H35N3O3/c1-17(2)25(16-29-10-8-18(9-11-29)19-4-3-5-22(30)12-19)28-26(32)24-14-20-6-7-23(31)13-21(20)15-27-24/h3-7,12-13,17-18,24-25,27,30-31H,8-11,14-16H2,1-2H3,(H,28,32)/t24-,25+/m1/s1","InChIKey":"LGYDWJJZDCXEOV-RPBOFIJWSA-N","Average Mass":437.584,"Monoisotopic Mass":437.26784}
{"CAS":"21259-20-1","Substance Name":"T-2 toxin","IUPAC Name":"4beta,15-Bis(acetyloxy)-3alpha-hydroxy-12,13-epoxytrichothec-9-en-8alpha-yl 3-methylbutanoate","Molecular Formula":"C24H34O9","SMILES":"CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]32CO2)C=C1C","InChI":"InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1","InChIKey":"BXFOFFBJRFZBQZ-QYWOHJEZSA-N","Average Mass":466.527,"Monoisotopic Mass":466.22028}
{"CAS":"NOCAS_866667","Substance Name":"6,6,9-Trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-yl 4-(azepan-1-yl)butanoate","IUPAC Name":"6,6,9-Trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-yl 4-(azepan-1-yl)butanoate","Molecular Formula":"C35H55NO3","SMILES":"CCCCCC(C)C(C)C1=CC2=C(C(OC(=O)CCCN3CCCCCC3)=C1)C1=C(CCC(C)C1)C(C)(C)O2","InChI":"InChI=1/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3","InChIKey":"DRVZFWZGQKGHQO-UHFFFAOYSA-N","Average Mass":537.829,"Monoisotopic Mass":537.41819}
{"CAS":"79-39-0","Substance Name":"Methacrylamide","IUPAC Name":"2-Methylprop-2-enamide","Molecular Formula":"C4H7NO","SMILES":"CC(=C)C(N)=O","InChI":"InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)","InChIKey":"FQPSGWSUVKBHSU-UHFFFAOYSA-N","Average Mass":85.106,"Monoisotopic Mass":85.05276}
{"CAS":"816-66-0","Substance Name":"alpha-Ketoisocaproic acid","IUPAC Name":"4-Methyl-2-oxopentanoic acid","Molecular Formula":"C6H10O3","SMILES":"CC(C)CC(=O)C(O)=O","InChI":"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)","InChIKey":"BKAJNAXTPSGJCU-UHFFFAOYSA-N","Average Mass":130.143,"Monoisotopic Mass":130.06299}
{"CAS":"1949774-69-9","Substance Name":"Synjardy","Molecular Formula":"C27H39Cl2N5O7","SMILES":"Cl.CN(C)C(=N)NC(N)=N.OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC(CC2=CC=C(O[C@H]3CCOC3)C=C2)=C(Cl)C=C1","InChI":"InChI=1S/C23H27ClO7.C4H11N5.ClH/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17;1-9(2)4(7)8-3(5)6;/h1-6,10,17,19-23,25-28H,7-9,11-12H2;1-2H3,(H5,5,6,7,8);1H/t17-,19+,20+,21-,22+,23-;;/m0../s1","InChIKey":"XMYSYFKKMVBVRH-JGSBEJNCSA-N","Average Mass":616.54,"Monoisotopic Mass":615.22265}
{"CAS":"590-36-3","Substance Name":"2-Methyl-2-pentanol","IUPAC Name":"2-Methylpentan-2-ol","Molecular Formula":"C6H14O","SMILES":"CCCC(C)(C)O","InChI":"InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3","InChIKey":"WFRBDWRZVBPBDO-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"6415-59-4","Substance Name":"Sedanolide","Molecular Formula":"C12H18O2","SMILES":"CCCCC1OC(=O)C2=CCCCC12","InChI":"InChI=1/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3","InChIKey":"UPJFTVFLSIQQAV-UHFFFAOYSA-N","Average Mass":194.274,"Monoisotopic Mass":194.13068}
{"CAS":"483-91-0","Substance Name":"Isofraxidin-7-glucoside","Molecular Formula":"C17H20O10","SMILES":"COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C2OC(=O)C=CC2=C1","InChI":"InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1","InChIKey":"IKUQEFGEUOOPGY-QSDFBURQSA-N","Average Mass":384.337,"Monoisotopic Mass":384.10565}
{"CAS":"12626-81-2","Substance Name":"Lead zirconate titanate","Molecular Formula":"O5PbTiZr","SMILES":"[O--].[O--].[O--].[O--].[O--].[Ti+4].[Zr+4].[Pb++]","InChI":"InChI=1S/5O.Pb.Ti.Zr/q5*-2;+2;2*+4","InChIKey":"HFGPZNIAWCZYJU-UHFFFAOYSA-N","Average Mass":426.3,"Monoisotopic Mass":425.80387}
{"CAS":"90319-06-5","Substance Name":"N-Acetyltalosaminuronic acid","IUPAC Name":"2-Acetamido-2-deoxy-alpha-L-talopyranuronic acid","Molecular Formula":"C8H13NO7","SMILES":"CC(=O)N[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4+,5+,6-,8-/m1/s1","InChIKey":"KSOXQRPSZKLEOR-USOLSPIOSA-N","Average Mass":235.192,"Monoisotopic Mass":235.0692}
{"CAS":"31323-50-9","Substance Name":"Oudenone","IUPAC Name":"2-[(5S)-5-Propyloxolan-2-ylidene]cyclopentane-1,3-dione","Molecular Formula":"C12H16O3","SMILES":"CCC[C@H]1CCC(O1)=C1C(=O)CCC1=O","InChI":"InChI=1S/C12H16O3/c1-2-3-8-4-7-11(15-8)12-9(13)5-6-10(12)14/h8H,2-7H2,1H3/t8-/m0/s1","InChIKey":"AFHDYMGMZUYZQT-QMMMGPOBSA-N","Average Mass":208.257,"Monoisotopic Mass":208.10994}
{"CAS":"60883-73-0","Substance Name":"(3beta,17beta)-17-Methyl-androst-5-ene-3,17-diol 3-propanoate","IUPAC Name":"17beta-Hydroxy-17alpha-methylandrost-5-en-3beta-yl propanoate","Molecular Formula":"C23H36O3","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CC","InChI":"InChI=1S/C23H36O3/c1-5-20(24)26-16-8-11-21(2)15(14-16)6-7-17-18(21)9-12-22(3)19(17)10-13-23(22,4)25/h6,16-19,25H,5,7-14H2,1-4H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1","InChIKey":"YAZVIHSCBXWIRW-ZGIWMXSJSA-N","Average Mass":360.538,"Monoisotopic Mass":360.26644}
{"CAS":"NOCAS_1045460","Substance Name":"Aurantiamine","Molecular Formula":"C16H22N4O2","SMILES":"[H]N1C=NC(\\C=C2/N([H])C(=O)[C@@H](N([H])C2=O)C(C)C)=C1C(C)(C)C=C","InChI":"InChI=1S/C16H22N4O2/c1-6-16(4,5)13-10(17-8-18-13)7-11-14(21)20-12(9(2)3)15(22)19-11/h6-9,12H,1H2,2-5H3,(H,17,18)(H,19,22)(H,20,21)/b11-7-/t12-/m0/s1","InChIKey":"RSGRSUVVCYUKLM-RDQDRAATSA-N","Average Mass":302.378,"Monoisotopic Mass":302.17428}
{"CAS":"53808-87-0","Substance Name":"Tetroxoprim","IUPAC Name":"5-{[3,5-Dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}pyrimidine-2,4-diamine","Molecular Formula":"C16H22N4O4","SMILES":"COCCOC1=C(OC)C=C(CC2=CN=C(N)N=C2N)C=C1OC","InChI":"InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)","InChIKey":"WSWJIZXMAUYHOE-UHFFFAOYSA-N","Average Mass":334.376,"Monoisotopic Mass":334.16411}
{"CAS":"17910-09-7","Substance Name":"Curzerene","Molecular Formula":"C15H22O","SMILES":"CC[C@]1(C)CC2=C(C[C@@H]1C(C)=C)C(C)=CO2","InChI":"InChI=1S/C15H22O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h9,13H,2,6-8H2,1,3-5H3/t13-,15-/m1/s1","InChIKey":"SLEDFMXZSQPLHT-UKRRQHHQSA-N","Average Mass":218.34,"Monoisotopic Mass":218.16707}
{"CAS":"94-74-6","Substance Name":"2-(4-Chloro-2-methylphenoxy)acetic acid","IUPAC Name":"(4-Chloro-2-methylphenoxy)acetic acid","Molecular Formula":"C9H9ClO3","SMILES":"CC1=C(OCC(O)=O)C=CC(Cl)=C1","InChI":"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)","InChIKey":"WHKUVVPPKQRRBV-UHFFFAOYSA-N","Average Mass":200.62,"Monoisotopic Mass":200.02402}
{"CAS":"7332-27-6","Substance Name":"Amcinafide","IUPAC Name":"(4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-8-phenyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol\n-2-one","Molecular Formula":"C29H33FO6","SMILES":"C[C@]1(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)C1=CC=CC=C1","InChI":"InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20-,21-,22-,24+,25-,26-,27+,28-,29+/m0/s1","InChIKey":"HCKFPALGXKOOBK-NRYMJLQJSA-N","Average Mass":496.575,"Monoisotopic Mass":496.22612}
{"CAS":"NOCAS_1045812","Substance Name":"3-(3-Benzyl-1,2,4-oxadiazol-5-yl)-1-[2-(1-pyrrolidinyl)ethyl]-1H-indole","Molecular Formula":"C23H24N4O","SMILES":"C(CN1C=C(C2=NC(CC3=CC=CC=C3)=NO2)C2=CC=CC=C12)N1CCCC1","InChI":"InChI=1S/C23H24N4O/c1-2-8-18(9-3-1)16-22-24-23(28-25-22)20-17-27(15-14-26-12-6-7-13-26)21-11-5-4-10-19(20)21/h1-5,8-11,17H,6-7,12-16H2","InChIKey":"RUVOQWMACBDQDK-UHFFFAOYSA-N","Average Mass":372.472,"Monoisotopic Mass":372.19501}
{"CAS":"1134-01-6","Substance Name":"N-Methylserotonin","IUPAC Name":"3-[2-(Methylamino)ethyl]-1H-indol-5-ol","Molecular Formula":"C11H14N2O","SMILES":"CNCCC1=CNC2=C1C=C(O)C=C2","InChI":"InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3","InChIKey":"ASUSBMNYRHGZIG-UHFFFAOYSA-N","Average Mass":190.246,"Monoisotopic Mass":190.11061}
{"CAS":"1068-63-9","Substance Name":"Ethanedioic acid cesium salt (1:2)","Molecular Formula":"C2Cs2O4","SMILES":"[Cs+].[Cs+].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.2Cs/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2","InChIKey":"HEQUOWMMDQTGCX-UHFFFAOYSA-L","Average Mass":353.829,"Monoisotopic Mass":353.79056}
{"CAS":"316-81-4","Substance Name":"Thioproperazine","IUPAC Name":"N,N-Dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine-2-sulfonamide","Molecular Formula":"C22H30N4O2S2","SMILES":"CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1","InChI":"InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3","InChIKey":"VZYCZNZBPPHOFY-UHFFFAOYSA-N","Average Mass":446.63,"Monoisotopic Mass":446.18102}
{"CAS":"11031-11-1","Substance Name":"Zeocin","Molecular Formula":"C55H86N20O21S2","SMILES":"C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=NC(=NC(N)=C1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=CN=CN1)C(=O)NCCC1=N[C@H](CS1)C1=NC(=CS1)C(=O)NCCCCNC(N)=N","InChI":"InChI=1S/C55H86N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16,18,20-24,27-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,17,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,27+,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1","InChIKey":"CWCMIVBLVUHDHK-ZSNHEYEWSA-N","Average Mass":1427.53,"Monoisotopic Mass":1426.57178}
{"CAS":"13445-63-1","Substance Name":"Itramin tosylate","IUPAC Name":"4-Methylbenzene-1-sulfonic acid--2-aminoethyl nitrate (1/1)","Molecular Formula":"C9H14N2O6S","SMILES":"NCCO[N+]([O-])=O.CC1=CC=C(C=C1)S(O)(=O)=O","InChI":"InChI=1S/C7H8O3S.C2H6N2O3/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-7-4(5)6/h2-5H,1H3,(H,8,9,10);1-3H2","InChIKey":"HPPBBWMYZVALRK-UHFFFAOYSA-N","Average Mass":278.28,"Monoisotopic Mass":278.05726}
{"CAS":"NOCAS_1045728","Substance Name":"Saquinavir-NO","Molecular Formula":"C38H49N7O7","SMILES":"[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O[N+]([O-])=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C3C=CC=CC3=N1)[C@@H](C2)C(=O)NC(C)(C)C","InChI":"InChI=1S/C38H49N7O7/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(52-45(50)51)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1","InChIKey":"SPHXNRBWPVEVAS-UGJKXSETSA-N","Average Mass":715.852,"Monoisotopic Mass":715.36935}
{"CAS":"872-05-9","Substance Name":"1-Decene","IUPAC Name":"Dec-1-ene","Molecular Formula":"C10H20","SMILES":"CCCCCCCCC=C","InChI":"InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChIKey":"AFFLGGQVNFXPEV-UHFFFAOYSA-N","Average Mass":140.27,"Monoisotopic Mass":140.1565}
{"CAS":"169590-42-5","Substance Name":"Celecoxib","IUPAC Name":"4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide","Molecular Formula":"C17H14F3N3O2S","SMILES":"CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F","InChI":"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)","InChIKey":"RZEKVGVHFLEQIL-UHFFFAOYSA-N","Average Mass":381.37,"Monoisotopic Mass":381.07588}
{"CAS":"1224731-00-3","Substance Name":"Org 28611"}
{"CAS":"14519-18-7","Substance Name":"Strontium bromate","IUPAC Name":"Strontium dibromate","Molecular Formula":"Br2O6Sr","SMILES":"[Sr++].[O-][Br](=O)=O.[O-][Br](=O)=O","InChI":"InChI=1S/2BrHO3.Sr/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2","InChIKey":"NAMOWWYAIVZKKA-UHFFFAOYSA-L","Average Mass":343.42,"Monoisotopic Mass":341.71178}
{"CAS":"101-80-4","Substance Name":"4,4'-Oxydianiline","IUPAC Name":"4,4'-Oxydianiline","Molecular Formula":"C12H12N2O","SMILES":"NC1=CC=C(OC2=CC=C(N)C=C2)C=C1","InChI":"InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2","InChIKey":"HLBLWEWZXPIGSM-UHFFFAOYSA-N","Average Mass":200.241,"Monoisotopic Mass":200.09496}
{"CAS":"931-87-3","Substance Name":"Cyclooctene, (1Z)-","IUPAC Name":"(1Z)-Cyclooctene","Molecular Formula":"C8H14","SMILES":"C1CCC\\C=C/CC1","InChI":"InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1-","InChIKey":"URYYVOIYTNXXBN-UPHRSURJSA-N","Average Mass":110.2,"Monoisotopic Mass":110.10955}
{"CAS":"3087-16-9","Substance Name":"Acid green 50","IUPAC Name":"Sodium 4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxynaphthalene-2,7-disulfonate","Molecular Formula":"C27H25N2NaO7S2","SMILES":"[Na+].CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C2C=CC(=CC2=CC(=C1O)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1","InChIKey":"WDPIZEKLJKBSOZ-UHFFFAOYSA-M","Average Mass":576.61,"Monoisotopic Mass":576.10009}
{"CAS":"33671-46-4","Substance Name":"Clotiazepam","IUPAC Name":"5-(2-Chlorophenyl)-7-ethyl-1-methyl-1,3-dihydro-2H-thieno[2,3-e][1,4]diazepin-2-one","Molecular Formula":"C16H15ClN2OS","SMILES":"CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl","InChI":"InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3","InChIKey":"CHBRHODLKOZEPZ-UHFFFAOYSA-N","Average Mass":318.82,"Monoisotopic Mass":318.05936}
{"CAS":"110-18-9","Substance Name":"N,N,N',N'-Tetramethylethylenediamine","IUPAC Name":"N~1~,N~1~,N~2~,N~2~-Tetramethylethane-1,2-diamine","Molecular Formula":"C6H16N2","SMILES":"CN(C)CCN(C)C","InChI":"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","InChIKey":"KWYHDKDOAIKMQN-UHFFFAOYSA-N","Average Mass":116.208,"Monoisotopic Mass":116.13135}
{"CAS":"37363-24-9","Substance Name":"Lithium platinate","Molecular Formula":"Li2O3Pt","SMILES":"[Li+].[Li+].[O-][Pt]([O-])=O","InChI":"InChI=1S/2Li.3O.Pt/q2*+1;;2*-1;","InChIKey":"CVMPVCBSFYSFDB-UHFFFAOYSA-N","Average Mass":256.96,"Monoisotopic Mass":256.98154}
{"CAS":"3129-42-8","Substance Name":"Testosterone 17-formate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl formate","Molecular Formula":"C20H28O3","SMILES":"[H][C@@]12CC[C@H](OC=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C20H28O3/c1-19-9-7-14(22)11-13(19)3-4-15-16-5-6-18(23-12-21)20(16,2)10-8-17(15)19/h11-12,15-18H,3-10H2,1-2H3/t15-,16-,17-,18-,19-,20-/m0/s1","InChIKey":"LMUMOFOWZKACOU-RABCQHRBSA-N","Average Mass":316.441,"Monoisotopic Mass":316.20385}
{"CAS":"111324-04-0","Substance Name":"P4-tert-Butyl superbase","IUPAC Name":"N'''-(N-tert-Butyl-P,P-bis{[tris(dimethylamino)-lambda~5~-phosphanylidene]amino}phosphorimidoyl)-N,N,N',N',N'',N''-hexamethylphosphorimidic triamide","Molecular Formula":"C22H63N13P4","SMILES":"CN(C)P(=NP(=NC(C)(C)C)(N=P(N(C)C)(N(C)C)N(C)C)N=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C","InChI":"InChI=1S/C22H63N13P4/c1-22(2,3)23-36(24-37(27(4)5,28(6)7)29(8)9,25-38(30(10)11,31(12)13)32(14)15)26-39(33(16)17,34(18)19)35(20)21/h1-21H3","InChIKey":"NSRBCQCXZAYQHF-UHFFFAOYSA-N","Average Mass":633.732,"Monoisotopic Mass":633.42799}
{"CAS":"5610-59-3","Substance Name":"Silver(1+) (oxo-lambda~5~-azanylidyne)methanide","IUPAC Name":"Silver(1+) (oxo-lambda~5~-azanylidyne)methanide","Molecular Formula":"CAgNO","SMILES":"[Ag+].[O-][N+]#[C-]","InChI":"InChI=1S/CNO.Ag/c1-2-3;/q-1;+1","InChIKey":"AZPZMMZIYMVPCK-UHFFFAOYSA-N","Average Mass":149.885,"Monoisotopic Mass":148.90308}
{"CAS":"155645-89-9","Substance Name":"Silver oxide","Molecular Formula":"Ag4O4","SMILES":"O1[Ag]O[Ag]O[Ag]O[Ag]1","InChI":"InChI=1S/4Ag.4O","InChIKey":"RARXNJBGGSMBMG-UHFFFAOYSA-N","Average Mass":495.469,"Monoisotopic Mass":491.60002}
{"CAS":"64297-64-9","Substance Name":"2-Iodoxybenzoic acid","IUPAC Name":"2-Iodylbenzoic acid","Molecular Formula":"C7H5IO4","SMILES":"OC(=O)C1=CC=CC=C1[I](=O)=O","InChI":"InChI=1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","InChIKey":"FIYYMXYOBLWYQO-UHFFFAOYSA-N","Average Mass":280.017,"Monoisotopic Mass":279.92325}
{"CAS":"21245-02-3","Substance Name":"2-Ethylhexyl 4-(dimethylamino)benzoate","IUPAC Name":"2-Ethylhexyl 4-(dimethylamino)benzoate","Molecular Formula":"C17H27NO2","SMILES":"CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3","InChIKey":"WYWZRNAHINYAEF-UHFFFAOYSA-N","Average Mass":277.408,"Monoisotopic Mass":277.20418}
{"CAS":"20493-41-8","Substance Name":"Quinolinium, 4-amino-6-[(1,2-dihydro-2-imino-1,6-dimethyl-4-pyrimidinyl)amino]-1,2-dimethyl-, conjugate acid (1:1)","Molecular Formula":"C17H22N6","SMILES":"[H+].CN1C(C)=CC(=NC2=CC3=C(C=C2)[N+](C)=C(C)C=C3N)N=C1N","InChI":"InChI=1S/C17H20N6/c1-10-7-14(18)13-9-12(5-6-15(13)22(10)3)20-16-8-11(2)23(4)17(19)21-16/h5-9,18H,1-4H3,(H2,19,20,21)/p+2","InChIKey":"KMJWBVJQFGRCEB-UHFFFAOYSA-P","Average Mass":310.404,"Monoisotopic Mass":310.1895}
{"CAS":"53472-37-0","Substance Name":"Laricitrin","IUPAC Name":"2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O8","SMILES":"COC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3","InChIKey":"CFYMYCCYMJIYAB-UHFFFAOYSA-N","Average Mass":332.264,"Monoisotopic Mass":332.05322}
{"CAS":"13981-52-7","Substance Name":"Polonium-210","IUPAC Name":"(~210~Po)Polonium","Molecular Formula":"[210Po]","SMILES":"[210Po]","InChI":"InChI=1S/Po/i1+1","InChIKey":"HZEBHPIOVYHPMT-OUBTZVSYSA-N","Average Mass":209.98286,"Monoisotopic Mass":209.98286}
{"CAS":"2122-48-7","Substance Name":"Ethynyl radical","IUPAC Name":"Ethynyl","Molecular Formula":"C2H","SMILES":"[C]#C","InChI":"InChI=1S/C2H/c1-2/h1H","InChIKey":"XEHVFKKSDRMODV-UHFFFAOYSA-N","Average Mass":25.03,"Monoisotopic Mass":25.00783}
{"CAS":"7789-69-7","Substance Name":"Phosphorane, pentabromo-","IUPAC Name":"Pentabromo-lambda~5~-phosphane","Molecular Formula":"Br5P","SMILES":"BrP(Br)(Br)(Br)Br","InChI":"InChI=1S/Br5P/c1-6(2,3,4)5","InChIKey":"QRKVRHZNLKTPGF-UHFFFAOYSA-N","Average Mass":430.494,"Monoisotopic Mass":425.56545}
{"CAS":"15573-38-3","Substance Name":"Tris(trimethylsilyl)phosphine","IUPAC Name":"1,1,1,3,3,3-Hexamethyl-2-(trimethylsilyl)disilaphosphane","Molecular Formula":"C9H27PSi3","SMILES":"C[Si](C)(C)P([Si](C)(C)C)[Si](C)(C)C","InChI":"InChI=1S/C9H27PSi3/c1-11(2,3)10(12(4,5)6)13(7,8)9/h1-9H3","InChIKey":"OUMZKMRZMVDEOF-UHFFFAOYSA-N","Average Mass":250.544,"Monoisotopic Mass":250.11582}
{"CAS":"2894-68-0","Substance Name":"2-Chlorodiazepam","IUPAC Name":"7-Chloro-5-(2-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H12Cl2N2O","SMILES":"CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3","InChIKey":"VPAYQWRBBOGGPY-UHFFFAOYSA-N","Average Mass":319.19,"Monoisotopic Mass":318.03267}
{"CAS":"9001-16-5","Substance Name":"Cytochrome oxidase"}
{"CAS":"10031-23-9","Substance Name":"Radium bromide","IUPAC Name":"Radium dibromide","Molecular Formula":"Br2Ra","SMILES":"[Br-].[Br-].[Ra++]","InChI":"InChI=1S/2BrH.Ra/h2*1H;/q;;+2/p-2","InChIKey":"GIKWXTHTIQCTIH-UHFFFAOYSA-L","Average Mass":385.808,"Monoisotopic Mass":383.837}
{"CAS":"597-49-9","Substance Name":"3-Pentanol, 3-ethyl-","IUPAC Name":"3-Ethylpentan-3-ol","Molecular Formula":"C7H16O","SMILES":"CCC(O)(CC)CC","InChI":"InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3","InChIKey":"XKIRHOWVQWCYBT-UHFFFAOYSA-N","Average Mass":116.204,"Monoisotopic Mass":116.12011}
{"CAS":"13774-92-0","Substance Name":"imidogen","Molecular Formula":"HN","SMILES":"[NH]","InChI":"InChI=1S/HN/h1H","InChIKey":"PDCKRJPYJMCOFO-UHFFFAOYSA-N","Average Mass":15.015,"Monoisotopic Mass":15.0109}
{"CAS":"742112-33-0","Substance Name":"AR-12","IUPAC Name":"N-{4-[5-(Phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide","Molecular Formula":"C26H19F3N4O","SMILES":"NCC(=O)NC1=CC=C(C=C1)N1N=C(C=C1C1=CC2=C(C=C1)C1=CC=CC=C1C=C2)C(F)(F)F","InChI":"InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)","InChIKey":"YULUCECVQOCQFQ-UHFFFAOYSA-N","Average Mass":460.46,"Monoisotopic Mass":460.1511}
{"CAS":"32492-74-3","Substance Name":"Myricanone","IUPAC Name":"3,15-Dihydroxy-16,17-dimethoxytricyclo[12.3.1.1~2,6~]nonadeca-1(18),2(19),3,5,14,16-hexaen-9-one","Molecular Formula":"C21H24O5","SMILES":"COC1=C(O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1","InChI":"InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3","InChIKey":"ZTSNTUQTNQSIDC-UHFFFAOYSA-N","Average Mass":356.418,"Monoisotopic Mass":356.16237}
{"CAS":"4602-84-0","Substance Name":"Farnesol","IUPAC Name":"3,7,11-Trimethyldodeca-2,6,10-trien-1-ol","Molecular Formula":"C15H26O","SMILES":"CC(C)=CCCC(C)=CCCC(C)=CCO","InChI":"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3","InChIKey":"CRDAMVZIKSXKFV-UHFFFAOYSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"7440-65-5","Substance Name":"Yttrium","IUPAC Name":"Yttrium","Molecular Formula":"Y","SMILES":"[Y]","InChI":"InChI=1S/Y","InChIKey":"VWQVUPCCIRVNHF-UHFFFAOYSA-N","Average Mass":88.90584,"Monoisotopic Mass":88.90584}
{"CAS":"5632-52-0","Substance Name":"Clofenciclan","IUPAC Name":"2-{[1-(4-Chlorophenyl)cyclohexyl]oxy}-N,N-diethylethan-1-amine","Molecular Formula":"C18H28ClNO","SMILES":"CCN(CC)CCOC1(CCCCC1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C18H28ClNO/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3","InChIKey":"FFCARBNHUSWRGK-UHFFFAOYSA-N","Average Mass":309.88,"Monoisotopic Mass":309.18594}
{"CAS":"103-90-2","Substance Name":"Acetaminophen","IUPAC Name":"N-(4-Hydroxyphenyl)acetamide","Molecular Formula":"C8H9NO2","SMILES":"CC(=O)NC1=CC=C(O)C=C1","InChI":"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)","InChIKey":"RZVAJINKPMORJF-UHFFFAOYSA-N","Average Mass":151.165,"Monoisotopic Mass":151.06333}
{"CAS":"791-35-5","Substance Name":"Chlophedianol","IUPAC Name":"1-(2-Chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol","Molecular Formula":"C17H20ClNO","SMILES":"CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl","InChI":"InChI=1/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3","InChIKey":"WRCHFMBCVFFYEQ-UHFFFAOYSA-N","Average Mass":289.8,"Monoisotopic Mass":289.12334}
{"CAS":"92-87-5","Substance Name":"C.I. Azoic Diazo Component 112","IUPAC Name":"[1,1'-Biphenyl]-4,4'-diamine","Molecular Formula":"C12H12N2","SMILES":"NC1=CC=C(C=C1)C1=CC=C(N)C=C1","InChI":"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","InChIKey":"HFACYLZERDEVSX-UHFFFAOYSA-N","Average Mass":184.242,"Monoisotopic Mass":184.10005}
{"CAS":"51168-26-4","Substance Name":"Methylliberine","Molecular Formula":"C9H12N4O3","SMILES":"COC1=NC2=C(N(C)C(=O)N2C)C(=O)N1C","InChI":"InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3","InChIKey":"ZVQXCXPGLSBNCX-UHFFFAOYSA-N","Average Mass":224.22,"Monoisotopic Mass":224.09094}
{"CAS":"608512-97-6","Substance Name":"GW 506033X","IUPAC Name":"8-[(1H-Imidazol-5-yl)methylidene]-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one","Molecular Formula":"C13H8N4OS","SMILES":"O=C1NC2=CC=C3N=CSC3=C2C1=CC1=CN=CN1","InChI":"InChI=1S/C13H8N4OS/c18-13-8(3-7-4-14-5-15-7)11-9(17-13)1-2-10-12(11)19-6-16-10/h1-6H,(H,14,15)(H,17,18)","InChIKey":"VFBGXTUGODTSPK-UHFFFAOYSA-N","Average Mass":268.29,"Monoisotopic Mass":268.04188}
{"CAS":"58493-48-4","Substance Name":"7-Decenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-9-methyl-, (7E)-","IUPAC Name":"(7E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide","Molecular Formula":"C19H29NO3","SMILES":"COC1=CC(CNC(=O)CCCCC\\C=C\\C(C)C)=CC=C1O","InChI":"InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+","InChIKey":"JKIHLSTUOQHAFF-VQHVLOKHSA-N","Average Mass":319.445,"Monoisotopic Mass":319.21474}
{"CAS":"747412-49-3","Substance Name":"Luminespib","Molecular Formula":"C26H31N3O5","SMILES":"CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(=C1)C(C)C","InChI":"InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)","InChIKey":"NDAZATDQFDPQBD-UHFFFAOYSA-N","Average Mass":465.55,"Monoisotopic Mass":465.22637}
{"CAS":"51-67-2","Substance Name":"Tyramine","IUPAC Name":"4-(2-Aminoethyl)phenol","Molecular Formula":"C8H11NO","SMILES":"NCCC1=CC=C(O)C=C1","InChI":"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","InChIKey":"DZGWFCGJZKJUFP-UHFFFAOYSA-N","Average Mass":137.182,"Monoisotopic Mass":137.08406}
{"CAS":"140-77-2","Substance Name":"Cypionic acid","IUPAC Name":"3-Cyclopentylpropanoic acid","Molecular Formula":"C8H14O2","SMILES":"OC(=O)CCC1CCCC1","InChI":"InChI=1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)","InChIKey":"ZRPLANDPDWYOMZ-UHFFFAOYSA-N","Average Mass":142.198,"Monoisotopic Mass":142.09938}
{"CAS":"12031-80-0","Substance Name":"Lithium peroxide (Li2(O2))","IUPAC Name":"Dilithium dioxidanediide","Molecular Formula":"Li2O2","SMILES":"[Li]OO[Li]","InChI":"InChI=1S/2Li.O2/c;;1-2/q2*+1;-2","InChIKey":"HPGPEWYJWRWDTP-UHFFFAOYSA-N","Average Mass":45.88,"Monoisotopic Mass":46.02184}
{"CAS":"96734-39-3","Substance Name":"Ethenol, polymer with .alpha.-hydro-.omega.-hydroxypoly(oxy-1,2-ethanediyl)"}
{"CAS":"69-81-8","Substance Name":"Carbazochrome","IUPAC Name":"2-(3-Hydroxy-1-methyl-6-oxo-1,2,3,6-tetrahydro-5H-indol-5-ylidene)hydrazine-1-carboxamide","Molecular Formula":"C10H12N4O3","SMILES":"CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C12","InChI":"InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)","InChIKey":"XSXCZNVKFKNLPR-UHFFFAOYSA-N","Average Mass":236.231,"Monoisotopic Mass":236.09094}
{"CAS":"4835-11-4","Substance Name":"N,N'-Dibutylhexane-1,6-diamine","IUPAC Name":"N~1~,N~6~-Dibutylhexane-1,6-diamine","Molecular Formula":"C14H32N2","SMILES":"CCCCNCCCCCCNCCCC","InChI":"InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3","InChIKey":"VZRUGPJUVWRHKM-UHFFFAOYSA-N","Average Mass":228.424,"Monoisotopic Mass":228.25655}
{"CAS":"1043-21-6","Substance Name":"Pirenoxine","IUPAC Name":"1-Hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid","Molecular Formula":"C16H8N2O5","SMILES":"OC(=O)C1=NC2=C(C(O)=C1)C1=NC3=C(OC1=CC2=O)C=CC=C3","InChI":"InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)","InChIKey":"OKPNYGAWTYOBFZ-UHFFFAOYSA-N","Average Mass":308.249,"Monoisotopic Mass":308.04332}
{"CAS":"99-32-1","Substance Name":"Chelidonic acid","IUPAC Name":"4-Oxo-4H-pyran-2,6-dicarboxylic acid","Molecular Formula":"C7H4O6","SMILES":"OC(=O)C1=CC(=O)C=C(O1)C(O)=O","InChI":"InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)","InChIKey":"PBAYDYUZOSNJGU-UHFFFAOYSA-N","Average Mass":184.103,"Monoisotopic Mass":184.00079}
{"CAS":"160521-72-2","Substance Name":"1-[5-(2-Thiophenylmethoxy)-1H-indol-3-yl]-2-propanamine hydrochloride (1:1)","IUPAC Name":"1-{5-[(Thiophen-2-yl)methoxy]-1H-indol-3-yl}propan-2-amine--hydrogen chloride (1/1)","Molecular Formula":"C16H19ClN2OS","SMILES":"Cl.CC(N)CC1=CNC2=CC=C(OCC3=CC=CS3)C=C12","InChI":"InChI=1/C16H18N2OS.ClH/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14;/h2-6,8-9,11,18H,7,10,17H2,1H3;1H","InChIKey":"PYJBJMIBANAOFJ-UHFFFAOYNA-N","Average Mass":322.85,"Monoisotopic Mass":322.09066}
{"CAS":"91421-42-0","Substance Name":"Rubitecan","IUPAC Name":"(4S)-4-Ethyl-4-hydroxy-10-nitro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione","Molecular Formula":"C20H15N3O6","SMILES":"CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC=C(C1=C3)[N+]([O-])=O)C2=O","InChI":"InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1","InChIKey":"VHXNKPBCCMUMSW-FQEVSTJZSA-N","Average Mass":393.355,"Monoisotopic Mass":393.09609}
{"CAS":"54471-59-9","Substance Name":"Perfluoro(dimethyldecalin)"}
{"CAS":"18868-43-4","Substance Name":"Molybdenum dioxide","IUPAC Name":"Bis(oxido)molybdenum","Molecular Formula":"MoO2","SMILES":"O=[Mo]=O","InChI":"InChI=1S/Mo.2O","InChIKey":"QXYJCZRRLLQGCR-UHFFFAOYSA-N","Average Mass":127.95,"Monoisotopic Mass":129.89523}
{"CAS":"2595-97-3","Substance Name":"D-​Allose","IUPAC Name":"D-Allose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1","InChIKey":"GZCGUPFRVQAUEE-BGPJRJDNSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"408332-79-6","Substance Name":"Buphedrone","IUPAC Name":"2-(Methylamino)-1-phenylbutan-1-one","Molecular Formula":"C11H15NO","SMILES":"CCC(NC)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C11H15NO/c1-3-10(12-2)11(13)9-7-5-4-6-8-9/h4-8,10,12H,3H2,1-2H3","InChIKey":"DDPMGIMJSRUULN-UHFFFAOYSA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"18976-85-7","Substance Name":"Radon fluoride (RnF2)","Molecular Formula":"F2Rn","SMILES":"F[Rn]F","InChI":"InChI=1S/F2Rn/c1-3-2","InChIKey":"UEHKUMAZJPZVMJ-UHFFFAOYSA-N","Average Mass":259.997,"Monoisotopic Mass":259.997}
{"CAS":"105565-56-8","Substance Name":"alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazinebutanol","IUPAC Name":"1-(4-Fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol","Molecular Formula":"C18H22F2N4O","SMILES":"OC(CCCN1CCN(CC1)C1=NC=C(F)C=N1)C1=CC=C(F)C=C1","InChI":"InChI=1/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2","InChIKey":"ZXUYYZPJUGQHLQ-UHFFFAOYSA-N","Average Mass":348.398,"Monoisotopic Mass":348.17617}
{"CAS":"213-46-7","Substance Name":"Picene","IUPAC Name":"Picene","Molecular Formula":"C22H14","SMILES":"C1=CC=C2C(C=CC3=C4C=CC5=CC=CC=C5C4=CC=C23)=C1","InChI":"InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","InChIKey":"GBROPGWFBFCKAG-UHFFFAOYSA-N","Average Mass":278.354,"Monoisotopic Mass":278.10955}
{"CAS":"13693-06-6","Substance Name":"Plutonium hexafluoride","IUPAC Name":"Plutonium(6+) hexafluoride","Molecular Formula":"F6Pu","SMILES":"F[Pu](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Pu/h6*1H;/q;;;;;;+6/p-6","InChIKey":"OJSBUHMRXCPOJV-UHFFFAOYSA-H","Average Mass":357.99,"Monoisotopic Mass":357.99}
{"CAS":"51-52-5","Substance Name":"6-Propyl-2-thiouracil","IUPAC Name":"6-Propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one","Molecular Formula":"C7H10N2OS","SMILES":"CCCC1=CC(=O)NC(=S)N1","InChI":"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)","InChIKey":"KNAHARQHSZJURB-UHFFFAOYSA-N","Average Mass":170.23,"Monoisotopic Mass":170.05138}
{"CAS":"79-07-2","Substance Name":"Chloroacetamide","IUPAC Name":"2-Chloroacetamide","Molecular Formula":"C2H4ClNO","SMILES":"NC(=O)CCl","InChI":"InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)","InChIKey":"VXIVSQZSERGHQP-UHFFFAOYSA-N","Average Mass":93.51,"Monoisotopic Mass":92.99814}
{"CAS":"653-63-4","Substance Name":"2'-Deoxy-5'-adenosine monophosphate","Molecular Formula":"C10H14N5O6P","SMILES":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","InChI":"InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1","InChIKey":"KHWCHTKSEGGWEX-RRKCRQDMSA-N","Average Mass":331.225,"Monoisotopic Mass":331.06817}
{"CAS":"1185282-03-4","Substance Name":"APP-FUBINACA","Molecular Formula":"C24H21FN4O2","SMILES":"NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12","InChI":"InChI=1S/C24H21FN4O2/c25-18-12-10-17(11-13-18)15-29-21-9-5-4-8-19(21)22(28-29)24(31)27-20(23(26)30)14-16-6-2-1-3-7-16/h1-13,20H,14-15H2,(H2,26,30)(H,27,31)/t20-/m0/s1","InChIKey":"TZXBEYFALIFOAG-FQEVSTJZSA-N","Average Mass":416.456,"Monoisotopic Mass":416.16485}
{"CAS":"71751-41-2","Substance Name":"Abamectin"}
{"CAS":"NOCAS_1027511","Substance Name":"(2R,3S)-2-Butyl-3-(4-methylphenyl)quinuclidine","Molecular Formula":"C18H27NV","SMILES":"[V].[H][C@]1(CCCC)N2CCC(CC2)[C@@]1([H])C1=CC=C(C)C=C1","InChI":"InChI=1S/C18H27N.V/c1-3-4-5-17-18(15-8-6-14(2)7-9-15)16-10-12-19(17)13-11-16;/h6-9,16-18H,3-5,10-13H2,1-2H3;/t17-,18-;/m1./s1","InChIKey":"UHERWHSIKUUPTH-JAXOOIEVSA-N","Average Mass":308.363,"Monoisotopic Mass":308.15831}
{"CAS":"98537-42-9","Substance Name":"2-(4-Bromo-2,5-dimethoxyphenyl)-2-methoxyethanamine","IUPAC Name":"2-(4-Bromo-2,5-dimethoxyphenyl)-2-methoxyethan-1-amine","Molecular Formula":"C11H16BrNO3","SMILES":"COC(CN)C1=CC(OC)=C(Br)C=C1OC","InChI":"InChI=1/C11H16BrNO3/c1-14-9-5-8(12)10(15-2)4-7(9)11(6-13)16-3/h4-5,11H,6,13H2,1-3H3","InChIKey":"FYTLQNZPDWLGNU-UHFFFAOYSA-N","Average Mass":290.157,"Monoisotopic Mass":289.03136}
{"CAS":"765-01-5","Substance Name":"10-Hydroxydec-2-enoic acid","IUPAC Name":"10-Hydroxydec-2-enoic acid","Molecular Formula":"C10H18O3","SMILES":"OCCCCCCCC=CC(O)=O","InChI":"InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)","InChIKey":"QHBZHVUGQROELI-UHFFFAOYSA-N","Average Mass":186.251,"Monoisotopic Mass":186.12559}
{"CAS":"1071-23-4","Substance Name":"2-Aminoethyl dihydrogen phosphate","IUPAC Name":"2-Aminoethyl dihydrogen phosphate","Molecular Formula":"C2H8NO4P","SMILES":"NCCOP(O)(O)=O","InChI":"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","InChIKey":"SUHOOTKUPISOBE-UHFFFAOYSA-N","Average Mass":141.063,"Monoisotopic Mass":141.01909}
{"CAS":"5614-37-9","Substance Name":"Cyclopentane, methoxy-","IUPAC Name":"Methoxycyclopentane","Molecular Formula":"C6H12O","SMILES":"COC1CCCC1","InChI":"InChI=1S/C6H12O/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3","InChIKey":"SKTCDJAMAYNROS-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"42408-82-2","Substance Name":"Butorphanol","IUPAC Name":"17-(Cyclobutylmethyl)morphinan-3,14-diol","Molecular Formula":"C21H29NO2","SMILES":"OC1=CC=C2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)C2=C1","InChI":"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1","InChIKey":"IFKLAQQSCNILHL-QHAWAJNXSA-N","Average Mass":327.468,"Monoisotopic Mass":327.21983}
{"CAS":"26239-55-4","Substance Name":"N-(2-Acetamido)iminodiacetic acid","IUPAC Name":"2,2'-[(2-Amino-2-oxoethyl)azanediyl]diacetic acid","Molecular Formula":"C6H10N2O5","SMILES":"NC(=O)CN(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)","InChIKey":"QZTKDVCDBIDYMD-UHFFFAOYSA-N","Average Mass":190.155,"Monoisotopic Mass":190.05897}
{"CAS":"520-11-6","Substance Name":"Eupafolin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O7","SMILES":"COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O","InChI":"InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3","InChIKey":"FHHSEFRSDKWJKJ-UHFFFAOYSA-N","Average Mass":316.265,"Monoisotopic Mass":316.0583}
{"CAS":"95-47-6","Substance Name":"o-Xylene","IUPAC Name":"1,2-Xylene","Molecular Formula":"C8H10","SMILES":"CC1=C(C)C=CC=C1","InChI":"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3","InChIKey":"CTQNGGLPUBDAKN-UHFFFAOYSA-N","Average Mass":106.168,"Monoisotopic Mass":106.07825}
{"CAS":"25447-66-9","Substance Name":"Dihydroergocryptine","IUPAC Name":"12'-Hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-10alpha-9,10-dihydroergotaman","Molecular Formula":"C32H43N5O5","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C","InChI":"InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1","InChIKey":"PBUNVLRHZGSROC-VTIMJTGVSA-N","Average Mass":577.726,"Monoisotopic Mass":577.32642}
{"CAS":"201407-56-9","Substance Name":"1,3-Dihydro-N,αlpha-dimethyl-5-isobenzofuranethanamine","IUPAC Name":"1-(1,3-Dihydro-2-benzofuran-5-yl)-N-methylpropan-2-amine","Molecular Formula":"C12H17NO","SMILES":"CNC(C)CC1=CC=C2COCC2=C1","InChI":"InChI=1/C12H17NO/c1-9(13-2)5-10-3-4-11-7-14-8-12(11)6-10/h3-4,6,9,13H,5,7-8H2,1-2H3","InChIKey":"RFIJNWGOFCMHHI-UHFFFAOYNA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"540-84-1","Substance Name":"2,2,4-Trimethylpentane","IUPAC Name":"2,2,4-Trimethylpentane","Molecular Formula":"C8H18","SMILES":"CC(C)CC(C)(C)C","InChI":"InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChIKey":"NHTMVDHEPJAVLT-UHFFFAOYSA-N","Average Mass":114.232,"Monoisotopic Mass":114.14085}
{"CAS":"3625-52-3","Substance Name":"Dotriacontanoic acid","IUPAC Name":"Dotriacontanoic acid","Molecular Formula":"C32H64O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34)","InChIKey":"ICAIHSUWWZJGHD-UHFFFAOYSA-N","Average Mass":480.862,"Monoisotopic Mass":480.49063}
{"CAS":"81-82-3","Substance Name":"Coumachlor","IUPAC Name":"3-[1-(4-Chlorophenyl)-3-oxobutyl]-4-hydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C19H15ClO4","SMILES":"CC(=O)CC(C1=CC=C(Cl)C=C1)C1=C(O)C2=C(OC1=O)C=CC=C2","InChI":"InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3","InChIKey":"DEKWZWCFHUABHE-UHFFFAOYSA-N","Average Mass":342.78,"Monoisotopic Mass":342.06589}
{"CAS":"490-02-8","Substance Name":"6-(Butan-2-yl)-1-hydroxy-3-(2-methylpropyl)pyrazin-2(1H)-one","IUPAC Name":"6-(Butan-2-yl)-1-hydroxy-3-(2-methylpropyl)pyrazin-2(1H)-one","Molecular Formula":"C12H20N2O2","SMILES":"CCC(C)C1=CN=C(CC(C)C)C(=O)N1O","InChI":"InChI=1/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3","InChIKey":"IUZCDJYHMMWBBE-UHFFFAOYSA-N","Average Mass":224.304,"Monoisotopic Mass":224.15248}
{"CAS":"10184-70-0","Substance Name":"Anecortave","IUPAC Name":"17,21-Dihydroxypregna-4,9(11)-diene-3,20-dione","Molecular Formula":"C21H28O4","SMILES":"C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11,15,17,22,25H,3-5,7-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1","InChIKey":"BCFCRXOJOFDUMZ-ONKRVSLGSA-N","Average Mass":344.451,"Monoisotopic Mass":344.19876}
{"CAS":"8003-20-1","Substance Name":"3a,4,7,7a-Tetrahydro-2-[(trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C9H8Cl3NO2S","SMILES":"ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O","InChI":"InChI=1/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2","InChIKey":"LDVVMCZRFWMZSG-UHFFFAOYSA-N","Average Mass":300.58,"Monoisotopic Mass":298.93413}
{"CAS":"105462-24-6","Substance Name":"Risedronic acid","IUPAC Name":"[1-Hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid)","Molecular Formula":"C7H11NO7P2","SMILES":"OC(CC1=CC=CN=C1)(P(O)(O)=O)P(O)(O)=O","InChI":"InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)","InChIKey":"IIDJRNMFWXDHID-UHFFFAOYSA-N","Average Mass":283.113,"Monoisotopic Mass":283.00108}
{"CAS":"NOCAS_1030153","Substance Name":"Punicacortein A","Molecular Formula":"C27H22O18","SMILES":"[H][C@](CO)(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](O)[C@]1([H])OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C3C(=O)O[C@@]1([H])[C@@H](O)C3=C(O)C(O)=C2O","InChI":"InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1","InChIKey":"TXPZOUVETLGUPE-MEZSAOBOSA-N","Average Mass":634.455,"Monoisotopic Mass":634.08061}
{"CAS":"479-61-8","Substance Name":"Chlorophyll a","IUPAC Name":"Magnesium (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-23,25-didehydrophorbine-23,25-dii\nde","Molecular Formula":"C55H72MgN4O5","SMILES":"[Mg++].CCC1=C(C)C2=N\\C\\1=C/C1=C(C)C3=C([N-]1)\\C([C@@H](C(=O)OC)C3=O)=C1/N=C(/C=C3\\[N-]/C(=C\\2)C(C=C)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C","InChI":"InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1","InChIKey":"ATNHDLDRLWWWCB-AENOIHSZSA-M","Average Mass":893.509,"Monoisotopic Mass":892.53531}
{"CAS":"NOCAS_1045654","Substance Name":"Asimilobine","Molecular Formula":"C17H17NO2","SMILES":"[H][C@]12CC3=C(C=CC=C3)C3=C1C(CCN2)=CC(O)=C3OC","InChI":"InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m0/s1","InChIKey":"NBDNEUOVIJYCGZ-ZDUSSCGKSA-N","Average Mass":267.328,"Monoisotopic Mass":267.12593}
{"CAS":"3458-06-8","Substance Name":"6-Deoxy-6-sulfo-D-glucose","IUPAC Name":"6-Deoxy-6-sulfo-D-glucosato","Molecular Formula":"C6H12O8S","SMILES":"O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C6H12O8S/c7-1-3(8)5(10)6(11)4(9)2-15(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1","InChIKey":"FHHZLHYDSYNQDK-SLPGGIOYSA-N","Average Mass":244.21,"Monoisotopic Mass":244.02529}
{"CAS":"84057-95-4","Substance Name":"Ropivacaine","IUPAC Name":"(2S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide","Molecular Formula":"C17H26N2O","SMILES":"CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C","InChI":"InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1","InChIKey":"ZKMNUMMKYBVTFN-HNNXBMFYSA-N","Average Mass":274.408,"Monoisotopic Mass":274.20451}
{"CAS":"65754-71-4","Substance Name":"Bicyclo[3.5.1]undeca-1,3,5,7,9-pentaene","Molecular Formula":"C11H10","SMILES":"C1C2=CC=CC1=CC=CC=C2","InChI":"InChI=1S/C11H10/c1-2-5-10-7-4-8-11(9-10)6-3-1/h1-8H,9H2/b2-1-,3-1?,5-2?,6-3-,10-5-,11-6?","InChIKey":"PVDVWMOTLDWVRK-MEFPHEAOSA-N","Average Mass":142.201,"Monoisotopic Mass":142.07825}
{"CAS":"126-52-3","Substance Name":"Ethinamate","IUPAC Name":"1-Ethynylcyclohexyl carbamate","Molecular Formula":"C9H13NO2","SMILES":"NC(=O)OC1(CCCCC1)C#C","InChI":"InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)","InChIKey":"GXRZIMHKGDIBEW-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"520-27-4","Substance Name":"Diosmin","IUPAC Name":"5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C28H32O15","SMILES":"COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O","InChI":"InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1","InChIKey":"GZSOSUNBTXMUFQ-YFAPSIMESA-N","Average Mass":608.549,"Monoisotopic Mass":608.17412}
{"CAS":"6004-98-4","Substance Name":"Hexocyclium","IUPAC Name":"4-(2-Cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium","Molecular Formula":"C20H33N2O","SMILES":"C[N+]1(C)CCN(CC(O)(C2CCCCC2)C2=CC=CC=C2)CC1","InChI":"InChI=1/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1","InChIKey":"ZRYHPQCHHOKSMD-UHFFFAOYSA-N","Average Mass":317.496,"Monoisotopic Mass":317.25874}
{"CAS":"35554-44-0","Substance Name":"Imazalil","IUPAC Name":"1-{2-(2,4-Dichlorophenyl)-2-[(prop-2-en-1-yl)oxy]ethyl}-1H-imidazole","Molecular Formula":"C14H14Cl2N2O","SMILES":"ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C","InChI":"InChI=1/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2","InChIKey":"PZBPKYOVPCNPJY-UHFFFAOYSA-N","Average Mass":297.18,"Monoisotopic Mass":296.04832}
{"CAS":"94885-44-6","Substance Name":"Amidorphin","Molecular Formula":"C131H200N30O43S2","SMILES":"[H]OC(=O)CC[C@H](N([H])C(=O)CN([H])C(=O)CN([H])C(=O)[C@H](CC(=O)N([H])[H])N([H])C(=O)[C@H](C)N([H])C(=O)[C@H](CCC(=O)O[H])N([H])C(=O)[C@H](CCC(=O)O[H])N([H])C(=O)[C@H](CCC(=O)O[H])N([H])C(=O)[C@@H](N([H])C(=O)[C@H](CCC(=O)O[H])N([H])C(=O)[C@H](CC(C)C)N([H])C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O[H])C=C1)N([H])C(=O)[C@H](CC(C)C)N([H])C(=O)[C@H](CCC(=O)O[H])N([H])C(=O)[C@H](CC(=O)O[H])N([H])C(=O)[C@H](CCSC)N([H])C(=O)[C@H](CCCCN([H])[H])N([H])C(=O)[C@H](CCCCN([H])[H])N([H])C(=O)[C@H](CCSC)N([H])C(=O)[C@H](CC1=CC=CC=C1)N([H])C(=O)CN([H])C(=O)CN([H])C(=O)[C@H](CC1=CC=C(O[H])C=C1)N([H])[H])C(C)C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[H]","InChI":"InChI=1S/C131H200N30O43S2/c1-66(2)54-88(110(136)183)153-130(203)109(70(9)10)159-122(195)80(35-41-101(169)170)142-99(167)64-137-98(166)63-140-113(186)92(60-96(135)164)154-111(184)71(11)141-114(187)81(36-42-102(171)172)146-117(190)82(37-43-103(173)174)147-118(191)84(39-45-105(177)178)152-129(202)108(69(7)8)160-123(196)85(40-46-106(179)180)149-124(197)90(56-68(5)6)157-128(201)95-26-21-51-161(95)131(204)94(59-74-29-33-76(163)34-30-74)158-125(198)89(55-67(3)4)155-119(192)83(38-44-104(175)176)148-127(200)93(61-107(181)182)156-121(194)87(48-53-206-13)150-116(189)79(25-18-20-50-133)144-115(188)78(24-17-19-49-132)145-120(193)86(47-52-205-12)151-126(199)91(58-72-22-15-14-16-23-72)143-100(168)65-138-97(165)62-139-112(185)77(134)57-73-27-31-75(162)32-28-73/h14-16,22-23,27-34,66-71,77-95,108-109,162-163H,17-21,24-26,35-65,132-134H2,1-13H3,(H2,135,164)(H2,136,183)(H,137,166)(H,138,165)(H,139,185)(H,140,186)(H,141,187)(H,142,167)(H,143,168)(H,144,188)(H,145,193)(H,146,190)(H,147,191)(H,148,200)(H,149,197)(H,150,189)(H,151,199)(H,152,202)(H,153,203)(H,154,184)(H,155,192)(H,156,194)(H,157,201)(H,158,198)(H,159,195)(H,160,196)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)/t71-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,108-,109-/m0/s1","InChIKey":"BRCPMMMERAGFCE-ZIFJQKEFSA-N","Average Mass":2947.33,"Monoisotopic Mass":2945.3827}
{"CAS":"121-73-3","Substance Name":"1-Chloro-3-nitrobenzene","IUPAC Name":"1-Chloro-3-nitrobenzene","Molecular Formula":"C6H4ClNO2","SMILES":"[O-][N+](=O)C1=CC=CC(Cl)=C1","InChI":"InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","InChIKey":"KMAQZIILEGKYQZ-UHFFFAOYSA-N","Average Mass":157.55,"Monoisotopic Mass":156.99306}
{"CAS":"122479-08-7","Substance Name":"2-(4-Aminophenyl)-3-methoxy-N-(3-methoxybenzyl)imidazo[1,2-b]pyridazin-6-amine","Molecular Formula":"C21H21N5O2","SMILES":"COC1=C(N=C2C=CC(NCC3=CC=CC(OC)=C3)=NN12)C1=CC=C(N)C=C1","InChI":"InChI=1S/C21H21N5O2/c1-27-17-5-3-4-14(12-17)13-23-18-10-11-19-24-20(21(28-2)26(19)25-18)15-6-8-16(22)9-7-15/h3-12H,13,22H2,1-2H3,(H,23,25)","InChIKey":"HQRHGSRWOHGIRI-UHFFFAOYSA-N","Average Mass":375.432,"Monoisotopic Mass":375.16953}
{"CAS":"8002-53-7","Substance Name":"Montan wax"}
{"CAS":"NOCAS_1336716","Substance Name":"Lambertianin C"}
{"CAS":"4104-14-7","Substance Name":"Phosacetim","IUPAC Name":"O,O-Bis(4-chlorophenyl) N-ethanimidoylphosphoramidothioate","Molecular Formula":"C14H13Cl2N2O2PS","SMILES":"CC(=N)NP(=S)(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22)","InChIKey":"XIBXUAZIZXDFTG-UHFFFAOYSA-N","Average Mass":375.2,"Monoisotopic Mass":373.98124}
{"CAS":"3567-08-6","Substance Name":"Glysobuzole","IUPAC Name":"4-Methoxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzene-1-sulfonamide","Molecular Formula":"C13H17N3O3S2","SMILES":"COC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(CC(C)C)S1","InChI":"InChI=1S/C13H17N3O3S2/c1-9(2)8-12-14-15-13(20-12)16-21(17,18)11-6-4-10(19-3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16)","InChIKey":"LZCBNYVJTNCPDR-UHFFFAOYSA-N","Average Mass":327.42,"Monoisotopic Mass":327.07113}
{"CAS":"7789-23-3","Substance Name":"Potassium fluoride","IUPAC Name":"Potassium fluoride","Molecular Formula":"FK","SMILES":"[F-].[K+]","InChI":"InChI=1S/FH.K/h1H;/q;+1/p-1","InChIKey":"NROKBHXJSPEDAR-UHFFFAOYSA-M","Average Mass":58.0967,"Monoisotopic Mass":57.96211}
{"CAS":"79770-24-4","Substance Name":"Iotrolan","IUPAC Name":"5,5'-[(1,3-Dioxopropane-1,3-diyl)bis(methylazanediyl)]bis[2,4,6-triiodo-N~1~,N~3~-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide]","Molecular Formula":"C37H48I6N6O18","SMILES":"CN(C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I","InChI":"InChI=1/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)","InChIKey":"XUHXFSYUBXNTHU-UHFFFAOYSA-N","Average Mass":1626.242,"Monoisotopic Mass":1625.72933}
{"CAS":"335160-53-7","Substance Name":"AM-1221","IUPAC Name":"{2-Methyl-1-[(1-methylpiperidin-2-yl)methyl]-6-nitro-1H-indol-3-yl}(naphthalen-1-yl)methanone","Molecular Formula":"C27H27N3O3","SMILES":"CN1CCCCC1CN1C(C)=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=C1C=C(C=C2)[N+]([O-])=O","InChI":"InChI=1/C27H27N3O3/c1-18-26(27(31)23-12-7-9-19-8-3-4-11-22(19)23)24-14-13-20(30(32)33)16-25(24)29(18)17-21-10-5-6-15-28(21)2/h3-4,7-9,11-14,16,21H,5-6,10,15,17H2,1-2H3","InChIKey":"QGNIEJBBHMMNOZ-UHFFFAOYSA-N","Average Mass":441.531,"Monoisotopic Mass":441.20524}
{"CAS":"493-10-7","Substance Name":"Quinolizidine","IUPAC Name":"Octahydro-2H-quinolizine","Molecular Formula":"C9H17N","SMILES":"C1CCN2CCCCC2C1","InChI":"InChI=1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2","InChIKey":"LJPZHJUSICYOIX-UHFFFAOYSA-N","Average Mass":139.242,"Monoisotopic Mass":139.1361}
{"CAS":"109-97-7","Substance Name":"Pyrrole","IUPAC Name":"1H-Pyrrole","Molecular Formula":"C4H5N","SMILES":"N1C=CC=C1","InChI":"InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H","InChIKey":"KAESVJOAVNADME-UHFFFAOYSA-N","Average Mass":67.091,"Monoisotopic Mass":67.0422}
{"CAS":"13450-95-8","Substance Name":"Germane, tetraiodo-","IUPAC Name":"Tetraiodogermane","Molecular Formula":"GeI4","SMILES":"I[Ge](I)(I)I","InChI":"InChI=1S/GeI4/c2-1(3,4)5","InChIKey":"CUDGTZJYMWAJFV-UHFFFAOYSA-N","Average Mass":580.248,"Monoisotopic Mass":581.53906}
{"CAS":"5836-29-3","Substance Name":"Coumatetralyl","IUPAC Name":"4-Hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-1-benzopyran-2-one","Molecular Formula":"C19H16O3","SMILES":"OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2","InChI":"InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2","InChIKey":"ULSLJYXHZDTLQK-UHFFFAOYSA-N","Average Mass":292.334,"Monoisotopic Mass":292.10994}
{"CAS":"50700-72-6","Substance Name":"Vecuronium bromide","IUPAC Name":"3alpha,17beta-Bis(acetyloxy)-16beta-(1-methylpiperidin-1-ium-1-yl)-2beta-(piperidin-1-yl)-5alpha-androstane bromide","Molecular Formula":"C34H57BrN2O4","SMILES":"[Br-].CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1","InChI":"InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1","InChIKey":"VEPSYABRBFXYIB-PWXDFCLTSA-M","Average Mass":637.744,"Monoisotopic Mass":636.35017}
{"CAS":"115-40-2","Substance Name":"Bromcresol Purple","IUPAC Name":"3,3-Bis(3-bromo-4-hydroxy-5-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione","Molecular Formula":"C21H16Br2O5S","SMILES":"CC1=C(O)C(Br)=CC(=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC(C)=C(O)C(Br)=C1","InChI":"InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3","InChIKey":"ABIUHPWEYMSGSR-UHFFFAOYSA-N","Average Mass":540.22,"Monoisotopic Mass":537.90852}
{"CAS":"127-19-5","Substance Name":"N,N-Dimethylacetamide","IUPAC Name":"N,N-Dimethylacetamide","Molecular Formula":"C4H9NO","SMILES":"CN(C)C(C)=O","InChI":"InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3","InChIKey":"FXHOOIRPVKKKFG-UHFFFAOYSA-N","Average Mass":87.122,"Monoisotopic Mass":87.06841}
{"CAS":"7664-41-7","Substance Name":"Ammonia","IUPAC Name":"Ammonia","Molecular Formula":"H3N","SMILES":"N","InChI":"InChI=1S/H3N/h1H3","InChIKey":"QGZKDVFQNNGYKY-UHFFFAOYSA-N","Average Mass":17.031,"Monoisotopic Mass":17.02655}
{"CAS":"341553-87-5","Substance Name":"Creatine methyl ester","IUPAC Name":"Methyl N-carbamimidoyl-N-methylglycinate","Molecular Formula":"C5H11N3O2","SMILES":"COC(=O)CN(C)C(N)=N","InChI":"InChI=1S/C5H11N3O2/c1-8(5(6)7)3-4(9)10-2/h3H2,1-2H3,(H3,6,7)","InChIKey":"JQIVVNGNZVUVJC-UHFFFAOYSA-N","Average Mass":145.162,"Monoisotopic Mass":145.08513}
{"CAS":"287937-12-6","Substance Name":"Virodhamine","IUPAC Name":"2-Aminoethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate","Molecular Formula":"C22H37NO2","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OCCN","InChI":"InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/b7-6-,10-9-,13-12-,16-15-","InChIKey":"DLHLOYYQQGSXCC-DOFZRALJSA-N","Average Mass":347.543,"Monoisotopic Mass":347.28243}
{"CAS":"75176-37-3","Substance Name":"Zofenoprilat","IUPAC Name":"(4S)-1-[(2S)-2-Methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)-L-proline","Molecular Formula":"C15H19NO3S2","SMILES":"C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)SC1=CC=CC=C1","InChI":"InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1","InChIKey":"UQWLOWFDKAFKAP-WXHSDQCUSA-N","Average Mass":325.44,"Monoisotopic Mass":325.08064}
{"CAS":"1350514-68-9","Substance Name":"Grazoprevir","IUPAC Name":"(1aR,5S,8S,10R,22aR)-5-tert-Butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocycloprop\na[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide","Molecular Formula":"C38H50N6O9S","SMILES":"COC1=CC2=C(C=C1)N=C1CCCCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)OC1=N2)C(C)(C)C","InChI":"InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1","InChIKey":"OBMNJSNZOWALQB-NCQNOWPTSA-N","Average Mass":766.91,"Monoisotopic Mass":766.336}
{"CAS":"2042-27-5","Substance Name":"L-Erythro-2-Pentulose","IUPAC Name":"L-Ribulose","Molecular Formula":"C5H10O5","SMILES":"OC[C@H](O)[C@H](O)C(=O)CO","InChI":"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1","InChIKey":"ZAQJHHRNXZUBTE-UCORVYFPSA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"54038-01-6","Substance Name":"Meitnerium"}
{"CAS":"210751-39-6","Substance Name":"1H,4H-(1,2,5)Thiadiazolo(4,3,2-ij)quinoline, 1-(2-(4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl)ethyl)-5,6-dihydro-, 2,2-dioxide","IUPAC Name":"1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}-5,6-dihydro-4H-2lambda~6~-[1,2,5]thiadiazolo[4,3,2-ij]quinoline-2,2(1H)-dione","Molecular Formula":"C24H25FN4O2S","SMILES":"FC1=CC=C2C(NC=C2C2=CCN(CCN3C4=C5N(CCCC5=CC=C4)S3(=O)=O)CC2)=C1","InChI":"InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2","InChIKey":"BJIPVHLRWSDKOS-UHFFFAOYSA-N","Average Mass":452.55,"Monoisotopic Mass":452.16823}
{"CAS":"NOCAS_1029307","Substance Name":"4-(Dicyanomethylene)-3,5-dioxo-1-cyclopentene-1,2-diolate","Molecular Formula":"C8N2O4","SMILES":"[O-]C1=C([O-])C(=O)C(=C(C#N)C#N)C1=O","InChI":"InChI=1S/C8H2N2O4/c9-1-3(2-10)4-5(11)7(13)8(14)6(4)12/h13-14H/p-2","InChIKey":"UOFODKSWJURJDQ-UHFFFAOYSA-L","Average Mass":188.099,"Monoisotopic Mass":187.9869}
{"CAS":"28947-50-4","Substance Name":"Fencamine","IUPAC Name":"1,3,7-Trimethyl-8-({2-[methyl(1-phenylpropan-2-yl)amino]ethyl}amino)-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C20H28N6O2","SMILES":"CC(CC1=CC=CC=C1)N(C)CCNC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C20H28N6O2/c1-14(13-15-9-7-6-8-10-15)23(2)12-11-21-19-22-17-16(24(19)3)18(27)26(5)20(28)25(17)4/h6-10,14H,11-13H2,1-5H3,(H,21,22)","InChIKey":"PDTADBTVZXKSJM-UHFFFAOYSA-N","Average Mass":384.484,"Monoisotopic Mass":384.22737}
{"CAS":"84087-01-4","Substance Name":"Quinclorac","IUPAC Name":"3,7-Dichloroquinoline-8-carboxylic acid","Molecular Formula":"C10H5Cl2NO2","SMILES":"OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12","InChI":"InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)","InChIKey":"FFSSWMQPCJRCRV-UHFFFAOYSA-N","Average Mass":242.06,"Monoisotopic Mass":240.96973}
{"CAS":"22232-64-0","Substance Name":"2-(4-Phenyl-1-piperidinyl)cyclohexanol","IUPAC Name":"(1S,2S)-2-(4-Phenylpiperidin-1-yl)cyclohexan-1-ol","Molecular Formula":"C17H25NO","SMILES":"O[C@H]1CCCC[C@@H]1N1CCC(CC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m0/s1","InChIKey":"YSSBJODGIYRAMI-IRXDYDNUSA-N","Average Mass":259.393,"Monoisotopic Mass":259.19361}
{"CAS":"85068-76-4","Substance Name":"Iofetamine hydrochloride I 123","Molecular Formula":"C12H19Cl[123I]N","SMILES":"Cl.CC(C)NC(C)CC1=CC=C([123I])C=C1","InChI":"InChI=1/C12H18IN.ClH/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11;/h4-7,9-10,14H,8H2,1-3H3;1H/i13-4;","InChIKey":"AFLDFEASYWNJGX-FOHXBPHZNA-N","Average Mass":335.65,"Monoisotopic Mass":335.0262}
{"CAS":"3313-26-6","Substance Name":"(Z)-Thiothixene","IUPAC Name":"(9Z)-N,N-Dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide","Molecular Formula":"C23H29N3O2S2","SMILES":"CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)\\C2=C\\CCN2CCN(C)CC2)C=C1","InChI":"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-","InChIKey":"GFBKORZTTCHDGY-UWVJOHFNSA-N","Average Mass":443.62,"Monoisotopic Mass":443.17012}
{"CAS":"4648-54-8","Substance Name":"Azidotrimethylsilane","IUPAC Name":"Azido(trimethyl)silane","Molecular Formula":"C3H9N3Si","SMILES":"C[Si](C)(C)N=[N]#N","InChI":"InChI=1S/C3H9N3Si/c1-7(2,3)6-5-4/h1-3H3","InChIKey":"SEDZOYHHAIAQIW-UHFFFAOYSA-N","Average Mass":115.211,"Monoisotopic Mass":115.05657}
{"CAS":"99-48-9","Substance Name":"Carveol","IUPAC Name":"2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol","Molecular Formula":"C10H16O","SMILES":"CC(=C)C1CC=C(C)C(O)C1","InChI":"InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3","InChIKey":"BAVONGHXFVOKBV-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"37686-84-3","Substance Name":"Terguride","IUPAC Name":"N,N-Diethyl-N'-(6-methylergolin-8alpha-yl)urea","Molecular Formula":"C20H28N4O","SMILES":"CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=C3C2=CC=C4)N(C)C1","InChI":"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1","InChIKey":"JOAHPSVPXZTVEP-YXJHDRRASA-N","Average Mass":340.471,"Monoisotopic Mass":340.22631}
{"CAS":"112-53-8","Substance Name":"1-Dodecanol","IUPAC Name":"Dodecan-1-ol","Molecular Formula":"C12H26O","SMILES":"CCCCCCCCCCCCO","InChI":"InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3","InChIKey":"LQZZUXJYWNFBMV-UHFFFAOYSA-N","Average Mass":186.339,"Monoisotopic Mass":186.19836}
{"CAS":"118702-11-7","Substance Name":"N-[2-(6-Chloro-5-methoxy-1H-indol-3-yl)propyl]ethanimidic acid","IUPAC Name":"N-[(2R)-2-(6-Chloro-5-methoxy-1H-indol-3-yl)propyl]ethanimidic acid","Molecular Formula":"C14H17ClN2O2","SMILES":"[H][C@](C)(CN=C(C)O)C1=CNC2=CC(Cl)=C(OC)C=C12","InChI":"InChI=1S/C14H17ClN2O2/c1-8(6-16-9(2)18)11-7-17-13-5-12(15)14(19-3)4-10(11)13/h4-5,7-8,17H,6H2,1-3H3,(H,16,18)/t8-/m0/s1","InChIKey":"RKHCTAKUYDTFHE-QMMMGPOBSA-N","Average Mass":280.75,"Monoisotopic Mass":280.09785}
{"CAS":"112733-06-9","Substance Name":"Zenarestat","IUPAC Name":"{3-[(4-Bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl}acetic acid","Molecular Formula":"C17H11BrClFN2O4","SMILES":"OC(=O)CN1C(=O)N(CC2=CC=C(Br)C=C2F)C(=O)C2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)","InChIKey":"SXONDGSPUVNZLO-UHFFFAOYSA-N","Average Mass":441.64,"Monoisotopic Mass":439.95748}
{"CAS":"689-99-6","Substance Name":"Difluoroacetylene","IUPAC Name":"Difluoroethyne","Molecular Formula":"C2F2","SMILES":"FC#CF","InChI":"InChI=1S/C2F2/c3-1-2-4","InChIKey":"BWTZYYGAOGUPFQ-UHFFFAOYSA-N","Average Mass":62.019,"Monoisotopic Mass":61.99681}
{"CAS":"1239729-06-6","Substance Name":"6-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-2H-1,4-benzoxazin-3(4H)-one","IUPAC Name":"6-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy}-2H-1,4-benzoxazin-3(4H)-one","Molecular Formula":"C22H25Cl2N3O3","SMILES":"ClC1=CC=CC(N2CCN(CCCCOC3=CC=C4OCC(=O)NC4=C3)CC2)=C1Cl","InChI":"InChI=1S/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)","InChIKey":"PMKMNTBZJOXTJW-UHFFFAOYSA-N","Average Mass":450.36,"Monoisotopic Mass":449.1273}
{"CAS":"414910-27-3","Substance Name":"Casopitant","IUPAC Name":"(2R,4S)-4-(4-Acetylpiperazin-1-yl)-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide","Molecular Formula":"C30H35F7N4O2","SMILES":"C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1C)N1CCN(CC1)C(C)=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1","InChIKey":"XGGTZCKQRWXCHW-WMTVXVAQSA-N","Average Mass":616.625,"Monoisotopic Mass":616.26482}
{"CAS":"3689-76-7","Substance Name":"Chlormidazole","IUPAC Name":"1-[(4-Chlorophenyl)methyl]-2-methyl-1H-benzimidazole","Molecular Formula":"C15H13ClN2","SMILES":"CC1=NC2=C(C=CC=C2)N1CC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3","InChIKey":"WNAQOLSMVPFGTE-UHFFFAOYSA-N","Average Mass":256.73,"Monoisotopic Mass":256.07673}
{"CAS":"54-31-9","Substance Name":"Furosemide","IUPAC Name":"4-Chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid","Molecular Formula":"C12H11ClN2O5S","SMILES":"NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O","InChI":"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)","InChIKey":"ZZUFCTLCJUWOSV-UHFFFAOYSA-N","Average Mass":330.74,"Monoisotopic Mass":330.00772}
{"CAS":"1228585-88-3","Substance Name":"GS-9620","IUPAC Name":"4-Amino-2-butoxy-8-({3-[(pyrrolidin-1-yl)methyl]phenyl}methyl)-7,8-dihydropteridin-6(5H)-one","Molecular Formula":"C22H30N6O2","SMILES":"CCCCOC1=NC(N)=C2NC(=O)CN(CC3=CC=CC(CN4CCCC4)=C3)C2=N1","InChI":"InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)","InChIKey":"VFOKSTCIRGDTBR-UHFFFAOYSA-N","Average Mass":410.522,"Monoisotopic Mass":410.24302}
{"CAS":"249296-44-4","Substance Name":"Varenicline","IUPAC Name":"(6R,10S)-7,8,9,10-Tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline","Molecular Formula":"C13H13N3","SMILES":"C1[C@H]2CNC[C@@H]1C1=CC3=C(C=C21)N=CC=N3","InChI":"InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+","InChIKey":"JQSHBVHOMNKWFT-DTORHVGOSA-N","Average Mass":211.268,"Monoisotopic Mass":211.11095}
{"CAS":"17250-28-1","Substance Name":"Caesium hexafluorocobaltate(IV)","Molecular Formula":"CoCs2F6","SMILES":"[F-].[F-].[F-].[F-].[F-].[F-].[Co+4].[Cs+].[Cs+]","InChI":"InChI=1S/Co.2Cs.6FH/h;;;6*1H/q+4;2*+1;;;;;;/p-6","InChIKey":"IITMDKZYVJQUEF-UHFFFAOYSA-H","Average Mass":438.73452,"Monoisotopic Mass":438.73452}
{"CAS":"5575-21-3","Substance Name":"Cefalonium","IUPAC Name":"(6R,7R)-3-[(4-Carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C20H18N4O5S2","SMILES":"NC(=O)C1=CC=[N+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)CC2=CC=CS2)C3=O)C([O-])=O)C=C1","InChI":"InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1","InChIKey":"FMZXNVLFJHCSAF-DNVCBOLYSA-N","Average Mass":458.51,"Monoisotopic Mass":458.07186}
{"CAS":"1185-33-7","Substance Name":"2,2-Dimethylbutanol","IUPAC Name":"2,2-Dimethylbutan-1-ol","Molecular Formula":"C6H14O","SMILES":"CCC(C)(C)CO","InChI":"InChI=1S/C6H14O/c1-4-6(2,3)5-7/h7H,4-5H2,1-3H3","InChIKey":"XRMVWAKMXZNZIL-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"1261113-96-5","Substance Name":"2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone","Molecular Formula":"C22H23F2N5O","SMILES":"CC1(C)N(CCN2C(NC3=CC=C(F)C=C3)=C(N=C12)C1=CC=C(F)C=C1)C(=O)CN","InChI":"InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3","InChIKey":"BUPRVECGWBHCQV-UHFFFAOYSA-N","Average Mass":411.457,"Monoisotopic Mass":411.18707}
{"CAS":"1257-08-5","Substance Name":"Epicatechin gallate","IUPAC Name":"(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate","Molecular Formula":"C22H18O10","SMILES":"OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1","InChIKey":"LSHVYAFMTMFKBA-TZIWHRDSSA-N","Average Mass":442.376,"Monoisotopic Mass":442.09}
{"CAS":"1240308-45-5","Substance Name":"1-(4-(3,4-Dichlorobenzyloxy)benzyl)azetidine-3-carboxylic acid","Molecular Formula":"C18H17Cl2NO3","SMILES":"OC(=O)C1CN(CC2=CC=C(OCC3=CC=C(Cl)C(Cl)=C3)C=C2)C1","InChI":"InChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23)","InChIKey":"WAAWETUDFSIYSD-UHFFFAOYSA-N","Average Mass":366.24,"Monoisotopic Mass":365.05855}
{"CAS":"1216-40-6","Substance Name":"Sigmodal","IUPAC Name":"5-(2-Bromoprop-2-en-1-yl)-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C12H17BrN2O3","SMILES":"CCCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)","InChIKey":"ZGVCLZRQOUEZHG-UHFFFAOYSA-N","Average Mass":317.183,"Monoisotopic Mass":316.04226}
{"CAS":"86-80-6","Substance Name":"Dimethisoquin","IUPAC Name":"2-[(3-Butylisoquinolin-1-yl)oxy]-N,N-dimethylethan-1-amine","Molecular Formula":"C17H24N2O","SMILES":"CCCCC1=CC2=C(C=CC=C2)C(OCCN(C)C)=N1","InChI":"InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3","InChIKey":"XNMYNYSCEJBRPZ-UHFFFAOYSA-N","Average Mass":272.392,"Monoisotopic Mass":272.18886}
{"CAS":"1059-14-9","Substance Name":"Urs-20(30)-en-3-ol","IUPAC Name":"19alpha-Urs-20(30)-en-3beta-ol","Molecular Formula":"C30H50O","SMILES":"[H][C@@]1(C)C(=C)CC[C@]2(C)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@]12[H]","InChI":"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1","InChIKey":"XWMMEBCFHUKHEX-CWFQSGEHSA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"543-20-4","Substance Name":"Butanedioyl dichloride","IUPAC Name":"Butanedioyl dichloride","Molecular Formula":"C4H4Cl2O2","SMILES":"ClC(=O)CCC(Cl)=O","InChI":"InChI=1S/C4H4Cl2O2/c5-3(7)1-2-4(6)8/h1-2H2","InChIKey":"IRXBNHGNHKNOJI-UHFFFAOYSA-N","Average Mass":154.97,"Monoisotopic Mass":153.95883}
{"CAS":"50-56-6","Substance Name":"Oxytocin","IUPAC Name":"1-{(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane\n-4-carbonyl}-L-prolyl-L-leucylglycinamide","Molecular Formula":"C43H66N12O12S2","SMILES":"[H][C@]1(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC","InChI":"InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1","InChIKey":"XNOPRXBHLZRZKH-DSZYJQQASA-N","Average Mass":1007.19,"Monoisotopic Mass":1006.43646}
{"CAS":"30007-47-7","Substance Name":"5-Bromo-5-nitro-1,3-dioxane","IUPAC Name":"5-Bromo-5-nitro-1,3-dioxane","Molecular Formula":"C4H6BrNO4","SMILES":"[O-][N+](=O)C1(Br)COCOC1","InChI":"InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2","InChIKey":"XVBRCOKDZVQYAY-UHFFFAOYSA-N","Average Mass":211.999,"Monoisotopic Mass":210.94802}
{"CAS":"624-65-7","Substance Name":"1-Propyne, 3-chloro-","IUPAC Name":"3-Chloroprop-1-yne","Molecular Formula":"C3H3Cl","SMILES":"ClCC#C","InChI":"InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2","InChIKey":"LJZPPWWHKPGCHS-UHFFFAOYSA-N","Average Mass":74.51,"Monoisotopic Mass":73.99233}
{"CAS":"31690-11-6","Substance Name":"Methylenetetrahydrofolic acid, L-(+)-","IUPAC Name":"N-{4-[(6aR)-3-Amino-1-oxo-1,4,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid","Molecular Formula":"C20H23N7O6","SMILES":"NC1=NC(=O)C2=C(NC[C@@H]3CN(CN23)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1","InChI":"InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1","InChIKey":"QYNUQALWYRSVHF-OLZOCXBDSA-N","Average Mass":457.447,"Monoisotopic Mass":457.17098}
{"CAS":"144-48-9","Substance Name":"Iodoacetamide","IUPAC Name":"2-Iodoacetamide","Molecular Formula":"C2H4INO","SMILES":"NC(=O)CI","InChI":"InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)","InChIKey":"PGLTVOMIXTUURA-UHFFFAOYSA-N","Average Mass":184.964,"Monoisotopic Mass":184.93376}
{"CAS":"75-87-6","Substance Name":"Chloral","IUPAC Name":"Trichloroacetaldehyde","Molecular Formula":"C2HCl3O","SMILES":"ClC(Cl)(Cl)C=O","InChI":"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H","InChIKey":"HFFLGKNGCAIQMO-UHFFFAOYSA-N","Average Mass":147.38,"Monoisotopic Mass":145.9093}
{"CAS":"34273-10-4","Substance Name":"Saralasin","IUPAC Name":"N-Methylglycyl-L-arginyl-L-valyl-L-tyrosyl-L-valyl-L-histidyl-L-prolyl-L-alanine","Molecular Formula":"C42H65N13O10","SMILES":"CNCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O","InChI":"InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1","InChIKey":"PFGWGEPQIUAZME-NXSMLHPHSA-N","Average Mass":912.063,"Monoisotopic Mass":911.49774}
{"CAS":"140-28-3","Substance Name":"N,N'-Dibenzylethane-1,2-diamine","IUPAC Name":"N~1~,N~2~-Dibenzylethane-1,2-diamine","Molecular Formula":"C16H20N2","SMILES":"C(CNCC1=CC=CC=C1)NCC1=CC=CC=C1","InChI":"InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2","InChIKey":"JUHORIMYRDESRB-UHFFFAOYSA-N","Average Mass":240.35,"Monoisotopic Mass":240.16265}
{"CAS":"4647-20-5","Substance Name":"Icometasone","IUPAC Name":"9-Chloro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H29ClO5","SMILES":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","InChI":"InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1","InChIKey":"NBMKJKDGKREAPL-CXSFZGCWSA-N","Average Mass":408.92,"Monoisotopic Mass":408.17035}
{"CAS":"768-94-5","Substance Name":"Amantadine","IUPAC Name":"Adamantan-1-amine","Molecular Formula":"C10H17N","SMILES":"NC12CC3CC(CC(C3)C1)C2","InChI":"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2","InChIKey":"DKNWSYNQZKUICI-UHFFFAOYSA-N","Average Mass":151.253,"Monoisotopic Mass":151.1361}
{"CAS":"159989-64-7","Substance Name":"Nelfinavir","IUPAC Name":"(3S,4aS,8aS)-N-tert-Butyl-2-[(2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide","Molecular Formula":"C32H45N3O4S","SMILES":"CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C","InChI":"InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1","InChIKey":"QAGYKUNXZHXKMR-HKWSIXNMSA-N","Average Mass":567.79,"Monoisotopic Mass":567.31308}
{"CAS":"56980-93-9","Substance Name":"Celiprolol","IUPAC Name":"N'-{3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N,N-diethylurea","Molecular Formula":"C20H33N3O4","SMILES":"CCN(CC)C(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)(C)C)C=C1","InChI":"InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)","InChIKey":"JOATXPAWOHTVSZ-UHFFFAOYSA-N","Average Mass":379.501,"Monoisotopic Mass":379.24711}
{"CAS":"248-58-8","Substance Name":"Indenoindene","IUPAC Name":"Indeno[2,1-a]indene","Molecular Formula":"C16H10","SMILES":"C1=C2C=CC=CC2=C2C=C3C=CC=CC3=C12","InChI":"InChI=1S/C16H10/c1-3-7-13-11(5-1)9-15-14-8-4-2-6-12(14)10-16(13)15/h1-10H","InChIKey":"OZEPXROCWSMGGM-UHFFFAOYSA-N","Average Mass":202.256,"Monoisotopic Mass":202.07825}
{"CAS":"14522-82-8","Substance Name":"Nitronium","IUPAC Name":"Nitrosooxidanium","Molecular Formula":"H2NO2","SMILES":"[OH2+]N=O","InChI":"InChI=1S/HNO2/c2-1-3/h(H,2,3)/p+1","InChIKey":"IOVCWXUNBOPUCH-UHFFFAOYSA-O","Average Mass":48.02,"Monoisotopic Mass":48.008}
{"CAS":"52232-67-4","Substance Name":"Teriparatide"}
{"CAS":"125314-64-9","Substance Name":"Ro-318220","IUPAC Name":"3-{3-[4-(1-Methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate","Molecular Formula":"C25H23N5O2S","SMILES":"CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(CCCSC(N)=N)C2=CC=CC=C12","InChI":"InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)","InChIKey":"DSXXEELGXBCYNQ-UHFFFAOYSA-N","Average Mass":457.55,"Monoisotopic Mass":457.15725}
{"CAS":"76060-34-9","Substance Name":"Endiandric acid C","IUPAC Name":"(1S,3S,3aR,6R,6aR,6bR,7R)-1-[(2E,4E)-5-Phenylpenta-2,4-dien-1-yl]-1,1a,2,3,3a,6,6a,6b-octahydro-3,6-methanocyclobuta[cd]indene-7-carboxylic acid","Molecular Formula":"C23H24O2","SMILES":"OC(=O)[C@@H]1[C@H]2CC3[C@H](C\\C=C\\C=C\\C4=CC=CC=C4)[C@@H]4[C@H]3C2C=CC14","InChI":"InChI=1S/C23H24O2/c24-23(25)22-17-12-11-16-19(22)13-18-15(20(17)21(16)18)10-6-2-5-9-14-7-3-1-4-8-14/h1-9,11-12,15-22H,10,13H2,(H,24,25)/b6-2+,9-5+/t15-,16?,17?,18?,19-,20-,21-,22-/m0/s1","InChIKey":"HBOLNRUBYUUVLM-SASDVCKXSA-N","Average Mass":332.443,"Monoisotopic Mass":332.17763}
{"CAS":"93221-48-8","Substance Name":"Levobetaxolol","IUPAC Name":"(2S)-1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C18H29NO3","SMILES":"CC(C)NC[C@H](O)COC1=CC=C(CCOCC2CC2)C=C1","InChI":"InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1","InChIKey":"NWIUTZDMDHAVTP-KRWDZBQOSA-N","Average Mass":307.434,"Monoisotopic Mass":307.21474}
{"CAS":"NOCAS_1336322","Substance Name":"Iridium trihydride (IrH3)"}
{"CAS":"542-56-3","Substance Name":"Isobutyl nitrite","IUPAC Name":"2-Methylpropyl nitrite","Molecular Formula":"C4H9NO2","SMILES":"CC(C)CON=O","InChI":"InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3","InChIKey":"APNSGVMLAYLYCT-UHFFFAOYSA-N","Average Mass":103.121,"Monoisotopic Mass":103.06333}
{"CAS":"39201-82-6","Substance Name":"Ethylamine, 3,5-dimethoxy-4-ethoxyphenyl-","IUPAC Name":"2-(4-Ethoxy-3,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C12H19NO3","SMILES":"CCOC1=C(OC)C=C(CCN)C=C1OC","InChI":"InChI=1S/C12H19NO3/c1-4-16-12-10(14-2)7-9(5-6-13)8-11(12)15-3/h7-8H,4-6,13H2,1-3H3","InChIKey":"RHOGRSKNWDNCDN-UHFFFAOYSA-N","Average Mass":225.288,"Monoisotopic Mass":225.13649}
{"CAS":"34758-83-3","Substance Name":"Zipeprol","IUPAC Name":"1-Methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol","Molecular Formula":"C23H32N2O3","SMILES":"COC(CN1CCN(CC(O)C(OC)C2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3","InChIKey":"VSTNNAYSCJQCQI-UHFFFAOYSA-N","Average Mass":384.52,"Monoisotopic Mass":384.24129}
{"CAS":"13746-98-0","Substance Name":"Thallium(III) nitrate","IUPAC Name":"Thallium(3+) trinitrate","Molecular Formula":"N3O9Tl","SMILES":"[Tl+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/3NO3.Tl/c3*2-1(3)4;/q3*-1;+3","InChIKey":"KLBIUKJOZFWCLW-UHFFFAOYSA-N","Average Mass":390.39,"Monoisotopic Mass":390.93788}
{"CAS":"106-30-9","Substance Name":"Ethyl heptanoate","IUPAC Name":"Ethyl heptanoate","Molecular Formula":"C9H18O2","SMILES":"CCCCCCC(=O)OCC","InChI":"InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3","InChIKey":"TVQGDYNRXLTQAP-UHFFFAOYSA-N","Average Mass":158.241,"Monoisotopic Mass":158.13068}
{"CAS":"549-23-5","Substance Name":"Sclerotiorin","Molecular Formula":"C21H23ClO5","SMILES":"CC[C@H](C)\\C=C(/C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1","InChI":"InChI=1/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/s2","InChIKey":"SWJLTKXURNHVHE-SARKRRRDNA-N","Average Mass":390.86,"Monoisotopic Mass":390.1234}
{"CAS":"13465-71-9","Substance Name":"Trifluorosilane","IUPAC Name":"Trifluorosilane","Molecular Formula":"F3HSi","SMILES":"F[SiH](F)F","InChI":"InChI=1S/F3HSi/c1-4(2)3/h4H","InChIKey":"WPPVEXTUHHUEIV-UHFFFAOYSA-N","Average Mass":86.088,"Monoisotopic Mass":85.97996}
{"CAS":"102767-28-2","Substance Name":"Levetiracetam","IUPAC Name":"(2S)-2-(2-Oxopyrrolidin-1-yl)butanamide","Molecular Formula":"C8H14N2O2","SMILES":"CC[C@H](N1CCCC1=O)C(N)=O","InChI":"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1","InChIKey":"HPHUVLMMVZITSG-LURJTMIESA-N","Average Mass":170.212,"Monoisotopic Mass":170.10553}
{"CAS":"57333-96-7","Substance Name":"Tacalcitol","IUPAC Name":"(1S,3R,5Z,7E,24R)-9,10-Secocholesta-5,7,10-triene-1,3,24-triol","Molecular Formula":"C27H44O3","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)C","InChI":"InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1","InChIKey":"BJYLYJCXYAMOFT-RSFVBTMBSA-N","Average Mass":416.646,"Monoisotopic Mass":416.32905}
{"CAS":"NOCAS_865788","Substance Name":"N,N-Dimethyl-3-[10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine","IUPAC Name":"N,N-Dimethyl-3-[10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine","Molecular Formula":"C21H24F3N","SMILES":"CC1C2=CC=CC=C2C(CCCN(C)C)C2=CC(=CC=C12)C(F)(F)F","InChI":"InChI=1/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3","InChIKey":"JTAJFHGSVCEPKC-UHFFFAOYSA-N","Average Mass":347.425,"Monoisotopic Mass":347.18608}
{"CAS":"1374006-96-8","Substance Name":"ERDRP-0519","Molecular Formula":"C23H30F3N5O4S","SMILES":"CN1N=C(C=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCCC[C@H]1CCN1CCOCC1)C(F)(F)F","InChI":"InChI=1/C23H30F3N5O4S/c1-29-20(16-21(28-29)23(24,25)26)22(32)27-17-5-7-19(8-6-17)36(33,34)31-10-3-2-4-18(31)9-11-30-12-14-35-15-13-30/h5-8,16,18H,2-4,9-15H2,1H3,(H,27,32)/t18-/s2","InChIKey":"JVZHTUQIMBYDSX-LGWFVXIRNA-N","Average Mass":529.58,"Monoisotopic Mass":529.19706}
{"CAS":"497-78-9","Substance Name":"Rhododendrin","IUPAC Name":"(2R)-4-(4-Hydroxyphenyl)butan-2-yl beta-D-glucopyranoside","Molecular Formula":"C16H24O7","SMILES":"[H][C@@](C)(CCC1=CC=C(O)C=C1)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1","InChIKey":"KLLYDTMVSVIJEH-YYMOATHLSA-N","Average Mass":328.361,"Monoisotopic Mass":328.1522}
{"CAS":"13762-83-9","Substance Name":"Barium metaphosphate (BaP2O6)","Molecular Formula":"BaO6P2","SMILES":"[Ba++].[O-]P(=O)=O.[O-]P(=O)=O","InChI":"InChI=1S/Ba.2HO3P/c;2*1-4(2)3/h;2*(H,1,2,3)/q+2;;/p-2","InChIKey":"XNJIKBGDNBEQME-UHFFFAOYSA-L","Average Mass":295.269,"Monoisotopic Mass":295.82226}
{"CAS":"13537-18-3","Substance Name":"Thulium chloride (TmCl3)","IUPAC Name":"Thulium trichloride","Molecular Formula":"Cl3Tm","SMILES":"Cl[Tm](Cl)Cl","InChI":"InChI=1S/3ClH.Tm/h3*1H;/q;;;+3/p-3","InChIKey":"ILOTUXNTERMOJL-UHFFFAOYSA-K","Average Mass":275.28,"Monoisotopic Mass":273.84078}
{"CAS":"1313-27-5","Substance Name":"Molybdenum trioxide","IUPAC Name":"Tris(oxido)molybdenum","Molecular Formula":"MoO3","SMILES":"O=[Mo](=O)=O","InChI":"InChI=1S/Mo.3O","InChIKey":"JKQOBWVOAYFWKG-UHFFFAOYSA-N","Average Mass":143.95,"Monoisotopic Mass":145.89015}
{"CAS":"54651-05-7","Substance Name":"Echinocandin B","Molecular Formula":"C52H81N7O16","SMILES":"[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)[C@@H](C)O","InChI":"InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1","InChIKey":"FAUOJMHVEYMQQG-HVYQDZECSA-N","Average Mass":1060.253,"Monoisotopic Mass":1059.57398}
{"CAS":"232925-18-7","Substance Name":"Thymectacin","IUPAC Name":"Methyl (2S)-2-{[{[(2R,3S,5R)-5-{5-[(E)-2-bromoethenyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}-3-hydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)","Molecular Formula":"C21H25BrN3O9P","SMILES":"COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(\\C=C\\Br)C(=O)NC1=O)OC1=CC=CC=C1","InChI":"InChI=1S/C21H25BrN3O9P/c1-13(20(28)31-2)24-35(30,34-15-6-4-3-5-7-15)32-12-17-16(26)10-18(33-17)25-11-14(8-9-22)19(27)23-21(25)29/h3-9,11,13,16-18,26H,10,12H2,1-2H3,(H,24,30)(H,23,27,29)/b9-8+/t13-,16-,17+,18+,35?/m0/s1","InChIKey":"CFBLUORPOFELCE-BACVZHSASA-N","Average Mass":574.321,"Monoisotopic Mass":573.05118}
{"CAS":"73640-09-2","Substance Name":"Cerium(III) methanesulfonate","Molecular Formula":"C3H9CeO9S3","SMILES":"[Ce+3].CS([O-])(=O)=O.CS([O-])(=O)=O.CS([O-])(=O)=O","InChI":"InChI=1S/3CH4O3S.Ce/c3*1-5(2,3)4;/h3*1H3,(H,2,3,4);/q;;;+3/p-3","InChIKey":"XPQVQIJYDXCEKC-UHFFFAOYSA-K","Average Mass":425.39,"Monoisotopic Mass":424.84631}
{"CAS":"17475-67-1","Substance Name":"Hafnium acetylacetonate","Molecular Formula":"C20H28HfO8","SMILES":"[Hf+4].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/4C5H7O2.Hf/c4*1-4(6)3-5(2)7;/h4*3H,1-2H3;/q4*-1;+4","InChIKey":"GXNMJQUZCICHBX-UHFFFAOYSA-N","Average Mass":574.93,"Monoisotopic Mass":576.12498}
{"CAS":"154130-99-1","Substance Name":"PD 144418","IUPAC Name":"5-[3-(4-Methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine","Molecular Formula":"C18H22N2O","SMILES":"CCCN1CCC=C(C1)C1=CC(=NO1)C1=CC=C(C)C=C1","InChI":"InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3","InChIKey":"FOQRKFCLRMMKAT-UHFFFAOYSA-N","Average Mass":282.387,"Monoisotopic Mass":282.17321}
{"CAS":"103-85-5","Substance Name":"1-Phenyl-2-thiourea","IUPAC Name":"N-Phenylthiourea","Molecular Formula":"C7H8N2S","SMILES":"NC(=S)NC1=CC=CC=C1","InChI":"InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)","InChIKey":"FULZLIGZKMKICU-UHFFFAOYSA-N","Average Mass":152.22,"Monoisotopic Mass":152.04082}
{"CAS":"81-84-5","Substance Name":"1H,3H-Naphtho(1,8-cd)pyran-1,3-dione","IUPAC Name":"1H,3H-Naphtho[1,8-cd]pyran-1,3-dione","Molecular Formula":"C12H6O3","SMILES":"O=C1OC(=O)C2=C3C(C=CC=C13)=CC=C2","InChI":"InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H","InChIKey":"GRSMWKLPSNHDHA-UHFFFAOYSA-N","Average Mass":198.177,"Monoisotopic Mass":198.03169}
{"CAS":"115575-11-6","Substance Name":"Liarozole","IUPAC Name":"6-[(3-Chlorophenyl)(1H-imidazol-1-yl)methyl]-1H-benzimidazole","Molecular Formula":"C17H13ClN4","SMILES":"ClC1=CC=CC(=C1)C(N1C=CN=C1)C1=CC=C2N=CNC2=C1","InChI":"InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)","InChIKey":"UGFHIPBXIWJXNA-UHFFFAOYSA-N","Average Mass":308.77,"Monoisotopic Mass":308.08287}
{"CAS":"739366-20-2","Substance Name":"Anagliptin","Molecular Formula":"C19H25N7O2","SMILES":"CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N","InChI":"InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1","InChIKey":"LDXYBEHACFJIEL-HNNXBMFYSA-N","Average Mass":383.456,"Monoisotopic Mass":383.20697}
{"CAS":"1195-08-0","Substance Name":"2,4-Dihydroxypyrimidine-5-carbaldehyde","IUPAC Name":"2,4-Dihydroxypyrimidine-5-carbaldehyde","Molecular Formula":"C5H4N2O3","SMILES":"OC1=NC=C(C=O)C(O)=N1","InChI":"InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)","InChIKey":"OHAMXGZMZZWRCA-UHFFFAOYSA-N","Average Mass":140.098,"Monoisotopic Mass":140.02219}
{"CAS":"250672-65-2","Substance Name":"3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-1H-indol-4-ol","IUPAC Name":"3-{[(2R)-1-Methylpyrrolidin-2-yl]methyl}-1H-indol-4-ol","Molecular Formula":"C14H18N2O","SMILES":"CN1CCC[C@@H]1CC1=CNC2=C1C(O)=CC=C2","InChI":"InChI=1S/C14H18N2O/c1-16-7-3-4-11(16)8-10-9-15-12-5-2-6-13(17)14(10)12/h2,5-6,9,11,15,17H,3-4,7-8H2,1H3/t11-/m1/s1","InChIKey":"XYRKPZYRLSWABB-LLVKDONJSA-N","Average Mass":230.311,"Monoisotopic Mass":230.14191}
{"CAS":"68506-86-5","Substance Name":"4-Amino-5-hexenoic acid","IUPAC Name":"4-Aminohex-5-enoic acid","Molecular Formula":"C6H11NO2","SMILES":"NC(CCC(O)=O)C=C","InChI":"InChI=1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)","InChIKey":"PJDFLNIOAUIZSL-UHFFFAOYSA-N","Average Mass":129.159,"Monoisotopic Mass":129.07898}
{"CAS":"1495-50-7","Substance Name":"Cyanogen fluoride","IUPAC Name":"Carbononitridic fluoride","Molecular Formula":"CFN","SMILES":"FC#N","InChI":"InChI=1S/CFN/c2-1-3","InChIKey":"CPPKAGUPTKIMNP-UHFFFAOYSA-N","Average Mass":45.016,"Monoisotopic Mass":45.00148}
{"CAS":"52757-95-6","Substance Name":"Sevelamer"}
{"CAS":"159912-53-5","Substance Name":"(2Z)-(3R)-1-Azabicyclo[2.2.2]oct-3-yl(methoxyimino)acetonitrile","Molecular Formula":"C10H15N3O","SMILES":"[H][C@@]1(CN2CCC1CC2)C(=N\\OC)\\C#N","InChI":"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/b12-10+/t9-/m0/s1","InChIKey":"IQWCBYSUUOFOMF-QTLFRQQHSA-N","Average Mass":193.25,"Monoisotopic Mass":193.12151}
{"CAS":"1113-38-8","Substance Name":"Ethanedioic acid, ammonium salt (1:2)","IUPAC Name":"Diammonium ethanedioate","Molecular Formula":"C2H8N2O4","SMILES":"[NH4+].[NH4+].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.2H3N/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H3","InChIKey":"VBIXEXWLHSRNKB-UHFFFAOYSA-N","Average Mass":124.096,"Monoisotopic Mass":124.04841}
{"CAS":"31610-87-4","Substance Name":"Methylatropine","IUPAC Name":"(1R,3r,5S)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium","Molecular Formula":"C18H26NO3","SMILES":"C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1","InChI":"InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17?","InChIKey":"PIPAJLPNWZMYQA-KNCRFDSUSA-N","Average Mass":304.409,"Monoisotopic Mass":304.19072}
{"CAS":"17406-45-0","Substance Name":"alpha-Tomatine","IUPAC Name":"(25S)-5alpha-Spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside","Molecular Formula":"C50H83NO21","SMILES":"C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)CN1","InChI":"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1","InChIKey":"REJLGAUYTKNVJM-SGXCCWNXSA-N","Average Mass":1034.2,"Monoisotopic Mass":1033.54576}
{"CAS":"6728-35-4","Substance Name":"Non-6-enal","IUPAC Name":"Non-6-enal","Molecular Formula":"C9H16O","SMILES":"CCC=CCCCCC=O","InChI":"InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3","InChIKey":"RTNPCOBSXBGDMO-UHFFFAOYSA-N","Average Mass":140.226,"Monoisotopic Mass":140.12011}
{"CAS":"5093-91-4","Substance Name":"1,4-Anhydro-6-O-octadecanoyl-D-glucitol","IUPAC Name":"1,4-Anhydro-6-O-octadecanoyl-D-glucitol","Molecular Formula":"C24H46O6","SMILES":"[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1","InChIKey":"HVUMOYIDDBPOLL-XWVZOOPGSA-N","Average Mass":430.626,"Monoisotopic Mass":430.32944}
{"CAS":"84-74-2","Substance Name":"Dibutyl 1,2-benzenedicarboxylate","IUPAC Name":"Dibutyl benzene-1,2-dicarboxylate","Molecular Formula":"C16H22O4","SMILES":"CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC","InChI":"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChIKey":"DOIRQSBPFJWKBE-UHFFFAOYSA-N","Average Mass":278.348,"Monoisotopic Mass":278.15181}
{"CAS":"504-75-6","Substance Name":"1H-Imidazole, 4,5-dihydro-","IUPAC Name":"4,5-Dihydro-1H-imidazole","Molecular Formula":"C3H6N2","SMILES":"C1CN=CN1","InChI":"InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)","InChIKey":"MTNDZQHUAFNZQY-UHFFFAOYSA-N","Average Mass":70.095,"Monoisotopic Mass":70.0531}
{"CAS":"7803-62-5","Substance Name":"Silane","IUPAC Name":"Silane","Molecular Formula":"H4Si","SMILES":"[SiH4]","InChI":"InChI=1S/H4Si/h1H4","InChIKey":"BLRPTPMANUNPDV-UHFFFAOYSA-N","Average Mass":32.117,"Monoisotopic Mass":32.00823}
{"CAS":"90-54-0","Substance Name":"Etafenone","IUPAC Name":"1-{2-[2-(Diethylamino)ethoxy]phenyl}-3-phenylpropan-1-one","Molecular Formula":"C21H27NO2","SMILES":"CCN(CC)CCOC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1","InChI":"InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3","InChIKey":"OEGDFSLNGABBKJ-UHFFFAOYSA-N","Average Mass":325.452,"Monoisotopic Mass":325.20418}
{"CAS":"13184-41-3","Substance Name":"(3S)-3,7-diaminoheptanoic acid","IUPAC Name":"(3S)-3,7-Diaminoheptanoic acid","Molecular Formula":"C7H16N2O2","SMILES":"NCCCC[C@H](N)CC(O)=O","InChI":"InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1","InChIKey":"PJDINCOFOROBQW-LURJTMIESA-N","Average Mass":160.217,"Monoisotopic Mass":160.12118}
{"CAS":"151096-09-2","Substance Name":"Moxifloxacin","IUPAC Name":"1-Cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C21H24FN3O4","SMILES":"[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O","InChI":"InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1","InChIKey":"FABPRXSRWADJSP-MEDUHNTESA-N","Average Mass":401.438,"Monoisotopic Mass":401.17508}
{"CAS":"88040-23-7","Substance Name":"Cefepime","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C19H24N6O5S2","SMILES":"[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\C1=CSC(N)=N1)C([O-])=O","InChI":"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1","InChIKey":"HVFLCNVBZFFHBT-ZKDACBOMSA-N","Average Mass":480.56,"Monoisotopic Mass":480.12496}
{"CAS":"1370003-76-1","Substance Name":"Methyl (17alpha,20E)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylate","Molecular Formula":"C25H34O6","SMILES":"[H][C@@]12CC[C@]3(OC(C)(OC)O\\C3=C\\C(=O)OC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C25H34O6/c1-23-11-9-18-17-8-6-16(26)13-15(17)5-7-19(18)20(23)10-12-25(23)21(14-22(27)28-3)30-24(2,29-4)31-25/h13-14,17-20H,5-12H2,1-4H3/b21-14+/t17-,18+,19+,20-,23-,24?,25+/m0/s1","InChIKey":"KCQHQCDHFVGNMK-PQUNLUOYSA-N","Average Mass":430.541,"Monoisotopic Mass":430.23554}
{"CAS":"12044-25-6","Substance Name":"Sodium arsenide (Na3As)","Molecular Formula":"AsNa3","SMILES":"[Na][As]([Na])[Na]","InChI":"InChI=1S/As.3Na","InChIKey":"MMQSOEGXVXPNSH-UHFFFAOYSA-N","Average Mass":143.8909,"Monoisotopic Mass":143.8909}
{"CAS":"867-33-4","Substance Name":"Dipropylphosphinic acid","IUPAC Name":"Dipropylphosphinic acid","Molecular Formula":"C6H15O2P","SMILES":"CCCP(O)(=O)CCC","InChI":"InChI=1S/C6H15O2P/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3,(H,7,8)","InChIKey":"WMDPJKZHARKRQI-UHFFFAOYSA-N","Average Mass":150.158,"Monoisotopic Mass":150.08097}
{"CAS":"5936-14-1","Substance Name":"Sodium oxalatoferrate(III) (Na3[Fe(C2O4)3])"}
{"CAS":"288-99-3","Substance Name":"1,3,4-Oxadiazole","IUPAC Name":"1,3,4-Oxadiazole","Molecular Formula":"C2H2N2O","SMILES":"O1C=NN=C1","InChI":"InChI=1S/C2H2N2O/c1-3-4-2-5-1/h1-2H","InChIKey":"FKASFBLJDCHBNZ-UHFFFAOYSA-N","Average Mass":70.051,"Monoisotopic Mass":70.01671}
{"CAS":"10025-82-8","Substance Name":"Indium trichloride","IUPAC Name":"Indium trichloride","Molecular Formula":"Cl3In","SMILES":"Cl[In](Cl)Cl","InChI":"InChI=1S/3ClH.In/h3*1H;/q;;;+3/p-3","InChIKey":"PSCMQHVBLHHWTO-UHFFFAOYSA-K","Average Mass":221.17,"Monoisotopic Mass":219.81044}
{"CAS":"83647-97-6","Substance Name":"Spirapril","IUPAC Name":"(8S)-7-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (non-preferred name)","Molecular Formula":"C22H30N2O5S2","SMILES":"CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2","InChI":"InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1","InChIKey":"HRWCVUIFMSZDJS-SZMVWBNQSA-N","Average Mass":466.61,"Monoisotopic Mass":466.15961}
{"CAS":"78771-13-8","Substance Name":"Sarmazenil","IUPAC Name":"Ethyl 7-chloro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate","Molecular Formula":"C15H14ClN3O3","SMILES":"CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC=C3Cl)N2C=N1","InChI":"InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3","InChIKey":"WSDBAFQWNWJTNG-UHFFFAOYSA-N","Average Mass":319.75,"Monoisotopic Mass":319.07237}
{"CAS":"475-81-0","Substance Name":"D-Glaucine","IUPAC Name":"(6aS)-1,2,9,10-Tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline","Molecular Formula":"C21H25NO4","SMILES":"COC1=CC2=C(C=C1OC)C1=C3[C@H](C2)N(C)CCC3=CC(OC)=C1OC","InChI":"InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1","InChIKey":"RUZIUYOSRDWYQF-HNNXBMFYSA-N","Average Mass":355.434,"Monoisotopic Mass":355.17836}
{"CAS":"84957-30-2","Substance Name":"Cefquinome","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(5,6,7,8-tetrahydroquinolin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C23H24N6O5S2","SMILES":"[H][C@]12SCC(C[N+]3=C4CCCCC4=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\C1=CSC(N)=N1)C([O-])=O","InChI":"InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/b27-16-/t17-,21-/m1/s1","InChIKey":"YWKJNRNSJKEFMK-PQFQYKRASA-N","Average Mass":528.6,"Monoisotopic Mass":528.12496}
{"CAS":"204656-20-2","Substance Name":"Liraglutide","Molecular Formula":"C172H265N43O51","SMILES":"CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O","InChI":"InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1","InChIKey":"YSDQQAXHVYUZIW-QCIJIYAXSA-N","Average Mass":3751.262,"Monoisotopic Mass":3748.94646}
{"CAS":"1428-67-7","Substance Name":"2,3-Bis(4-hydroxyphenyl)-propionitrile","IUPAC Name":"2,3-Bis(4-hydroxyphenyl)propanenitrile","Molecular Formula":"C15H13NO2","SMILES":"OC1=CC=C(CC(C#N)C2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2","InChIKey":"GHZHWDWADLAOIQ-UHFFFAOYSA-N","Average Mass":239.274,"Monoisotopic Mass":239.09463}
{"CAS":"184025-18-1","Substance Name":"Ciproxifan","IUPAC Name":"Cyclopropyl{4-[3-(1H-imidazol-5-yl)propoxy]phenyl}methanone","Molecular Formula":"C16H18N2O2","SMILES":"O=C(C1CC1)C1=CC=C(OCCCC2=CN=CN2)C=C1","InChI":"InChI=1S/C16H18N2O2/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14/h5-8,10-12H,1-4,9H2,(H,17,18)","InChIKey":"ACQBHJXEAYTHCY-UHFFFAOYSA-N","Average Mass":270.332,"Monoisotopic Mass":270.13683}
{"CAS":"14284-93-6","Substance Name":"Ruthenium acetylacetonate","IUPAC Name":"Ruthenium(3+) tris(2,4-dioxopentan-3-ide)","Molecular Formula":"C15H21O6Ru","SMILES":"[Ru+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Ru/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"YWXDOJFWAWFGEN-UHFFFAOYSA-N","Average Mass":398.4,"Monoisotopic Mass":399.03816}
{"CAS":"29841-69-8","Substance Name":"(1S,2S)-(-)-1,2-Diphenylethylenediamine","IUPAC Name":"(1S,2S)-1,2-Diphenylethane-1,2-diamine","Molecular Formula":"C14H16N2","SMILES":"N[C@H]([C@@H](N)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m0/s1","InChIKey":"PONXTPCRRASWKW-KBPBESRZSA-N","Average Mass":212.296,"Monoisotopic Mass":212.13135}
{"CAS":"76-94-8","Substance Name":"Phenylmethylbarbituric acid","IUPAC Name":"5-Methyl-5-phenyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C11H10N2O3","SMILES":"CC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)","InChIKey":"LSAOZCAKUIANSQ-UHFFFAOYSA-N","Average Mass":218.212,"Monoisotopic Mass":218.06914}
{"CAS":"7782-77-6","Substance Name":"Nitrous acid","IUPAC Name":"Nitrous acid","Molecular Formula":"HNO2","SMILES":"ON=O","InChI":"InChI=1S/HNO2/c2-1-3/h(H,2,3)","InChIKey":"IOVCWXUNBOPUCH-UHFFFAOYSA-N","Average Mass":47.013,"Monoisotopic Mass":47.00073}
{"CAS":"1173755-55-9","Substance Name":"Eteplirsen"}
{"CAS":"88-21-1","Substance Name":"Orthanilic acid","IUPAC Name":"2-Aminobenzene-1-sulfonic acid","Molecular Formula":"C6H7NO3S","SMILES":"NC1=CC=CC=C1S(O)(=O)=O","InChI":"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","InChIKey":"ZMCHBSMFKQYNKA-UHFFFAOYSA-N","Average Mass":173.19,"Monoisotopic Mass":173.01466}
{"CAS":"507-28-8","Substance Name":"Tetraphenylarsonium chloride","IUPAC Name":"Tetraphenylarsanium chloride","Molecular Formula":"C24H20AsCl","SMILES":"[Cl-].C1=CC=C(C=C1)[As+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H20As.ClH/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H;1H/q+1;/p-1","InChIKey":"NRZGVGVFPHPXEO-UHFFFAOYSA-M","Average Mass":418.8,"Monoisotopic Mass":418.04695}
{"CAS":"41717-30-0","Substance Name":"Befuraline","IUPAC Name":"(1-Benzofuran-2-yl)(4-benzylpiperazin-1-yl)methanone","Molecular Formula":"C20H20N2O2","SMILES":"O=C(N1CCN(CC2=CC=CC=C2)CC1)C1=CC2=C(O1)C=CC=C2","InChI":"InChI=1S/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2","InChIKey":"SRIJFPBZWUFLFD-UHFFFAOYSA-N","Average Mass":320.392,"Monoisotopic Mass":320.15248}
{"CAS":"NOCAS_863107","Substance Name":"21-Chloro-17-hydroxy-19-norpregna-4,9-dien-20-yn-3-one","IUPAC Name":"21-Chloro-17-hydroxy-19-norpregna-4,9-dien-20-yn-3-one","Molecular Formula":"C20H23ClO2","SMILES":"CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)C#CCl","InChI":"InChI=1/C20H23ClO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-9H2,1H3","InChIKey":"KEOBKPHJNAILCW-UHFFFAOYSA-N","Average Mass":330.85,"Monoisotopic Mass":330.13866}
{"CAS":"55-38-9","Substance Name":"Fenthion","IUPAC Name":"O,O-Dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate","Molecular Formula":"C10H15O3PS2","SMILES":"COP(=S)(OC)OC1=CC(C)=C(SC)C=C1","InChI":"InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3","InChIKey":"PNVJTZOFSHSLTO-UHFFFAOYSA-N","Average Mass":278.32,"Monoisotopic Mass":278.02002}
{"CAS":"153-61-7","Substance Name":"Cephalothin","IUPAC Name":"(6R,7R)-3-[(Acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H16N2O6S2","SMILES":"CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC1=CC=CS1)C2=O)C(O)=O","InChI":"InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1","InChIKey":"XIURVHNZVLADCM-IUODEOHRSA-N","Average Mass":396.43,"Monoisotopic Mass":396.04498}
{"CAS":"1317-61-9","Substance Name":"Iron oxide (Fe3O4)"}
{"CAS":"29799-22-2","Substance Name":"Diapocynin","Molecular Formula":"C18H18O6","SMILES":"COC1=C(O)C(=CC(=C1)C(C)=O)C1=CC(=CC(OC)=C1O)C(C)=O","InChI":"InChI=1S/C18H18O6/c1-9(19)11-5-13(17(21)15(7-11)23-3)14-6-12(10(2)20)8-16(24-4)18(14)22/h5-8,21-22H,1-4H3","InChIKey":"HLNDPICGHQGWSU-UHFFFAOYSA-N","Average Mass":330.336,"Monoisotopic Mass":330.11034}
{"CAS":"57615-42-6","Substance Name":"3,4-Dichlorobicyclo[3.2.1]oct-2-ene","IUPAC Name":"3,4-Dichlorobicyclo[3.2.1]oct-2-ene","Molecular Formula":"C8H10Cl2","SMILES":"ClC1C2CCC(C2)C=C1Cl","InChI":"InChI=1/C8H10Cl2/c9-7-4-5-1-2-6(3-5)8(7)10/h4-6,8H,1-3H2","InChIKey":"RQQXREWCMYDFMH-UHFFFAOYSA-N","Average Mass":177.07,"Monoisotopic Mass":176.01596}
{"CAS":"482-36-0","Substance Name":"2-(3,4-Dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C21H20O12","SMILES":"OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1","InChIKey":"OVSQVDMCBVZWGM-DTGCRPNFSA-N","Average Mass":464.379,"Monoisotopic Mass":464.09548}
{"CAS":"1302-01-8","Substance Name":"Silver fluoride (Ag2F)"}
{"CAS":"59-42-7","Substance Name":"Phenylephrine","IUPAC Name":"3-[(1R)-1-Hydroxy-2-(methylamino)ethyl]phenol","Molecular Formula":"C9H13NO2","SMILES":"CNC[C@H](O)C1=CC=CC(O)=C1","InChI":"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1","InChIKey":"SONNWYBIRXJNDC-VIFPVBQESA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"17804-35-2","Substance Name":"Benomyl","IUPAC Name":"Methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate","Molecular Formula":"C14H18N4O3","SMILES":"CCCCNC(=O)N1C(NC(=O)OC)=NC2=C1C=CC=C2","InChI":"InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)","InChIKey":"RIOXQFHNBCKOKP-UHFFFAOYSA-N","Average Mass":290.323,"Monoisotopic Mass":290.13789}
{"CAS":"NOCAS_1029309","Substance Name":"3,6-Dioxo-1,4-cyclohexadiene-1,2,4,5-tetracarboxylic acid","Molecular Formula":"C10H4O10","SMILES":"OC(=O)C1=C(C(O)=O)C(=O)C(C(O)=O)=C(C(O)=O)C1=O","InChI":"InChI=1S/C10H4O10/c11-5-1(7(13)14)2(8(15)16)6(12)4(10(19)20)3(5)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)","InChIKey":"DMCTUEIMZPODLV-UHFFFAOYSA-N","Average Mass":284.132,"Monoisotopic Mass":283.98045}
{"CAS":"24569-89-9","Substance Name":"1,3-Dehydroadamantane","IUPAC Name":"Tetracyclo[3.3.1.1~3,7~.0~1,3~]decane (non-preferred name)","Molecular Formula":"C10H14","SMILES":"C1C23CC4CC12CC(C3)C4","InChI":"InChI=1S/C10H14/c1-7-2-9-4-8(1)5-10(9,3-7)6-9/h7-8H,1-6H2","InChIKey":"YNLPLYJBYLQXCY-UHFFFAOYSA-N","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"1383436-40-5","Substance Name":"Ulocladium oudemansii"}
{"CAS":"1653-19-6","Substance Name":"2,3-Dichloro-1,3-butadiene","IUPAC Name":"2,3-Dichlorobuta-1,3-diene","Molecular Formula":"C4H4Cl2","SMILES":"ClC(=C)C(Cl)=C","InChI":"InChI=1S/C4H4Cl2/c1-3(5)4(2)6/h1-2H2","InChIKey":"LIFLRQVHKGGNSG-UHFFFAOYSA-N","Average Mass":122.98,"Monoisotopic Mass":121.969}
{"CAS":"2512-29-0","Substance Name":"C.I. Pigment Yellow 1","IUPAC Name":"2-[(4-Methyl-2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide","Molecular Formula":"C17H16N4O4","SMILES":"CC(=O)C(N=NC1=CC=C(C)C=C1[N+]([O-])=O)C(=O)NC1=CC=CC=C1","InChI":"InChI=1/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23)","InChIKey":"MFYSUUPKMDJYPF-UHFFFAOYSA-N","Average Mass":340.339,"Monoisotopic Mass":340.11716}
{"CAS":"536-33-4","Substance Name":"Ethionamide","IUPAC Name":"2-Ethylpyridine-4-carbothioamide","Molecular Formula":"C8H10N2S","SMILES":"CCC1=NC=CC(=C1)C(N)=S","InChI":"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)","InChIKey":"AEOCXXJPGCBFJA-UHFFFAOYSA-N","Average Mass":166.24,"Monoisotopic Mass":166.05647}
{"CAS":"55726-47-1","Substance Name":"Enocitabine","IUPAC Name":"1-beta-D-Arabinofuranosyl-4-(docosanoylamino)pyrimidin-2(1H)-one","Molecular Formula":"C31H55N3O6","SMILES":"CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1","InChIKey":"SAMRUMKYXPVKPA-VFKOLLTISA-N","Average Mass":565.796,"Monoisotopic Mass":565.40909}
{"CAS":"4548-99-6","Substance Name":"2,4-Hexadienedioicacid, 2-amino-","IUPAC Name":"2-Aminohexa-2,4-dienedioic acid","Molecular Formula":"C6H7NO4","SMILES":"NC(=CC=CC(O)=O)C(O)=O","InChI":"InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)","InChIKey":"ZRHONLCTYUYMIQ-UHFFFAOYSA-N","Average Mass":157.125,"Monoisotopic Mass":157.03751}
{"CAS":"79-63-0","Substance Name":"Lanosterol","IUPAC Name":"Lanosta-8,24-dien-3beta-ol","Molecular Formula":"C30H50O","SMILES":"C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3","InChI":"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1","InChIKey":"CAHGCLMLTWQZNJ-BQNIITSRSA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"32231-06-4","Substance Name":"1-Piperonylpiperazine","IUPAC Name":"1-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazine","Molecular Formula":"C12H16N2O2","SMILES":"C(N1CCNCC1)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2","InChIKey":"NBOOZXVYXHATOW-UHFFFAOYSA-N","Average Mass":220.272,"Monoisotopic Mass":220.12118}
{"CAS":"93-91-4","Substance Name":"1-Benzoylacetone","IUPAC Name":"1-Phenylbutane-1,3-dione","Molecular Formula":"C10H10O2","SMILES":"CC(=O)CC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChIKey":"CVBUKMMMRLOKQR-UHFFFAOYSA-N","Average Mass":162.188,"Monoisotopic Mass":162.06808}
{"CAS":"641-81-6","Substance Name":"Apocholic acid","IUPAC Name":"3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid","Molecular Formula":"C24H38O4","SMILES":"C[C@H](CCC(O)=O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","InChI":"InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1","InChIKey":"XWJTYEGVQBFZHI-IMPNNSMHSA-N","Average Mass":390.564,"Monoisotopic Mass":390.27701}
{"CAS":"23693-38-1","Substance Name":"7-Methoxybenzo-1,3-dioxole-5-ethylamine","IUPAC Name":"2-(7-Methoxy-2H-1,3-benzodioxol-5-yl)ethan-1-amine","Molecular Formula":"C10H13NO3","SMILES":"COC1=CC(CCN)=CC2=C1OCO2","InChI":"InChI=1S/C10H13NO3/c1-12-8-4-7(2-3-11)5-9-10(8)14-6-13-9/h4-5H,2-3,6,11H2,1H3","InChIKey":"ORXQUAPZHKCCAX-UHFFFAOYSA-N","Average Mass":195.218,"Monoisotopic Mass":195.08954}
{"CAS":"58-55-9","Substance Name":"Theophylline","IUPAC Name":"1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C7H8N4O2","SMILES":"CN1C2=C(NC=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","InChIKey":"ZFXYFBGIUFBOJW-UHFFFAOYSA-N","Average Mass":180.167,"Monoisotopic Mass":180.06473}
{"CAS":"14009-24-6","Substance Name":"Drotaverine","IUPAC Name":"(1Z)-1-[(3,4-Diethoxyphenyl)methylidene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline","Molecular Formula":"C24H31NO4","SMILES":"CCOC1=C(OCC)C=C(\\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1","InChI":"InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-","InChIKey":"OMFNSKIUKYOYRG-MOSHPQCFSA-N","Average Mass":397.515,"Monoisotopic Mass":397.22531}
{"CAS":"7277-98-7","Substance Name":"UDP-N-acetylgalactosamine","IUPAC Name":"(2R,3R,4R,5R,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred n\name)","Molecular Formula":"C17H27N3O17P2","SMILES":"CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1","InChIKey":"LFTYTUAZOPRMMI-NESSUJCYSA-N","Average Mass":607.355,"Monoisotopic Mass":607.08157}
{"CAS":"123045-72-7","Substance Name":"(+)-Alschomine","Molecular Formula":"C21H24N2O5","SMILES":"CO[C@H]1C[C@]23[C@@H]([C@H]4C[C@H]([N+]([O-])=C\\C4=C\\C)[C@]2(NC2=CC=CC=C32)O1)C(=O)OC","InChI":"InChI=1S/C21H24N2O5/c1-4-12-11-23(25)16-9-13(12)18(19(24)27-3)20-10-17(26-2)28-21(16,20)22-15-8-6-5-7-14(15)20/h4-8,11,13,16-18,22H,9-10H2,1-3H3/b12-4-/t13-,16-,17+,18-,20-,21-/m0/s1","InChIKey":"WHAYYXYTINYKPT-WGGBGCPLSA-N","Average Mass":384.432,"Monoisotopic Mass":384.16852}
{"CAS":"482-74-6","Substance Name":"Cryptopine","IUPAC Name":"2,3-Dimethoxy-13-methyl-12,13,14,15-tetrahydro-10H-[1,3]benzodioxolo[4,5-c]benzo[g]azecin-5(6H)-one","Molecular Formula":"C21H23NO5","SMILES":"COC1=C(OC)C=C2C(CCN(C)CC3=C4OCOC4=CC=C3CC2=O)=C1","InChI":"InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3","InChIKey":"XPOJSWHIKCNLEQ-UHFFFAOYSA-N","Average Mass":369.417,"Monoisotopic Mass":369.15762}
{"CAS":"9002-84-0","Substance Name":"Polytetrafluoroethylene","Molecular Formula":"(C2F4)n","SMILES":"FC(F)(-*)C(F)(F)-* |$;;;star_e;;;;star_e$,lp:0:3,2:3,5:3,6:3,Sg:n:6,7,5,2,0,3,4,1::ht|"}
{"CAS":"586-62-9","Substance Name":"Terpinolene","IUPAC Name":"1-Methyl-4-(propan-2-ylidene)cyclohex-1-ene","Molecular Formula":"C10H16","SMILES":"CC(C)=C1CCC(C)=CC1","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3","InChIKey":"MOYAFQVGZZPNRA-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"968-81-0","Substance Name":"Acetohexamide","IUPAC Name":"4-Acetyl-N-(cyclohexylcarbamoyl)benzene-1-sulfonamide","Molecular Formula":"C15H20N2O4S","SMILES":"CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1","InChI":"InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)","InChIKey":"VGZSUPCWNCWDAN-UHFFFAOYSA-N","Average Mass":324.4,"Monoisotopic Mass":324.11438}
{"CAS":"141895-08-1","Substance Name":"Salpichrolide A","IUPAC Name":"2,3-Anhydro-4,6,7-trideoxy-2,3-dimethyl-6-[(4aR,5aS,6aR,12aS,12bR)-12b-methyl-1-oxo-1,5a,6,6a,11,12,12a,12b-octahydro-4H-chryseno[6,6a-b]oxiren-9-yl]-beta-D-talo-heptopyranose","Molecular Formula":"C28H34O5","SMILES":"[H][C@]12C[C@@]3([H])C4=CC=C(C=C4CC[C@]3([H])[C@@]3(C)C(=O)C=CC[C@]13O2)[C@H](C)[C@@]1([H])C[C@]2(C)O[C@]2(C)[C@H](O)O1","InChI":"InChI=1S/C28H34O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21+,23-,24+,25-,26-,27+,28-/m0/s1","InChIKey":"CPHPTFZOHUSPRV-ZSVXBLANSA-N","Average Mass":450.575,"Monoisotopic Mass":450.24062}
{"CAS":"13114-27-7","Substance Name":"2-Methyl-4-(9H-purin-6-ylamino)-2-buten-1-ol","IUPAC Name":"2-Methyl-4-[(9H-purin-6-yl)amino]but-2-en-1-ol","Molecular Formula":"C10H13N5O","SMILES":"CC(CO)=CCNC1=C2N=CNC2=NC=N1","InChI":"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)","InChIKey":"UZKQTCBAMSWPJD-UHFFFAOYSA-N","Average Mass":219.248,"Monoisotopic Mass":219.11201}
{"CAS":"73764-72-4","Substance Name":"Etamestrol","IUPAC Name":"17-Hydroxy-7-methyl-7alpha,17alpha-19-norpregna-1,3,5(10)-trien-20-yne-1,3-diyl dibenzoate","Molecular Formula":"C35H34O5","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](C)[C@@]21[H])C=C(OC(=O)C1=CC=CC=C1)C=C3OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C35H34O5/c1-4-35(38)18-16-28-30-22(2)19-25-20-26(39-32(36)23-11-7-5-8-12-23)21-29(31(25)27(30)15-17-34(28,35)3)40-33(37)24-13-9-6-10-14-24/h1,5-14,20-22,27-28,30,38H,15-19H2,2-3H3/t22-,27+,28+,30-,34+,35+/m1/s1","InChIKey":"FMEKKTLRKMEQKJ-RCJJHWPHSA-N","Average Mass":534.652,"Monoisotopic Mass":534.24062}
{"CAS":"191219-80-4","Substance Name":"4-(3-Chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2(1H)-one","IUPAC Name":"4-(3-Chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2(1H)-one","Molecular Formula":"C17H16ClN3O","SMILES":"CCN1C(=O)N=C(C2=CC(Cl)=CC=C2)C2=C1N=C(CC)C=C2","InChI":"InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3","InChIKey":"MNHXYNNKDDXKNP-UHFFFAOYSA-N","Average Mass":313.79,"Monoisotopic Mass":313.09819}
{"CAS":"7758-23-8","Substance Name":"Calcium biphosphate","IUPAC Name":"Calcium bis(dihydrogen phosphate)","Molecular Formula":"CaH4O8P2","SMILES":"[Ca++].OP(O)([O-])=O.OP(O)([O-])=O","InChI":"InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2","InChIKey":"YYRMJZQKEFZXMX-UHFFFAOYSA-L","Average Mass":234.05,"Monoisotopic Mass":233.90073}
{"CAS":"7440-71-3","Substance Name":"Californium","IUPAC Name":"Californium","Molecular Formula":"Cf","SMILES":"[Cf]","InChI":"InChI=1S/Cf","InChIKey":"HGLDOAKPQXAFKI-UHFFFAOYSA-N","Average Mass":251,"Monoisotopic Mass":251}
{"CAS":"5581-35-1","Substance Name":"alpha-Methyl-N-(2,2,2-trichloroethylidene)-benzeneethanamine","IUPAC Name":"2,2,2-Trichloro-N-(1-phenylpropan-2-yl)ethan-1-imine","Molecular Formula":"C11H12Cl3N","SMILES":"CC(CC1=CC=CC=C1)N=CC(Cl)(Cl)Cl","InChI":"InChI=1/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3","InChIKey":"VBZDETYCYXPOAK-UHFFFAOYSA-N","Average Mass":264.57,"Monoisotopic Mass":263.00353}
{"CAS":"54-47-7","Substance Name":"Pyridoxal phosphate","IUPAC Name":"(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate","Molecular Formula":"C8H10NO6P","SMILES":"CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1","InChI":"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)","InChIKey":"NGVDGCNFYWLIFO-UHFFFAOYSA-N","Average Mass":247.143,"Monoisotopic Mass":247.02457}
{"CAS":"23128-74-7","Substance Name":"Antioxidant 1098","IUPAC Name":"N,N'-(Hexane-1,6-diyl)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanamide]","Molecular Formula":"C40H64N2O4","SMILES":"CC(C)(C)C1=CC(CCC(=O)NCCCCCCNC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C","InChI":"InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)","InChIKey":"OKOBUGCCXMIKDM-UHFFFAOYSA-N","Average Mass":636.962,"Monoisotopic Mass":636.48661}
{"CAS":"932-72-9","Substance Name":"Iodobenzene dichloride","IUPAC Name":"Dichloro(phenyl)-lambda~3~-iodane","Molecular Formula":"C6H5Cl2I","SMILES":"Cl[I](Cl)C1=CC=CC=C1","InChI":"InChI=1S/C6H5Cl2I/c7-9(8)6-4-2-1-3-5-6/h1-5H","InChIKey":"KSRHWBLHVZJTKV-UHFFFAOYSA-N","Average Mass":274.91,"Monoisotopic Mass":273.8813}
{"CAS":"12705-99-6","Substance Name":"Amavadin","IUPAC Name":"Bis{2,2'-[(hydroxy-kappaO)azanediyl-kappaN]di(propanoato-kappaO)(2-)}vanadium (non-preferred name)","Molecular Formula":"C12H18N2O10V","SMILES":"[V+4].CC(N(O)C(C)C([O-])=O)C([O-])=O.CC(N(O)C(C)C([O-])=O)C([O-])=O","InChI":"InChI=1/2C6H11NO5.V/c2*1-3(5(8)9)7(12)4(2)6(10)11;/h2*3-4,12H,1-2H3,(H,8,9)(H,10,11);/q;;+4/p-4","InChIKey":"KJVYZWGBSKNRTK-UHFFFAOYNA-J","Average Mass":401.222,"Monoisotopic Mass":401.0401}
{"CAS":"15045-43-9","Substance Name":"2,2,5,5-Tetramethyltetrahydrofuran","IUPAC Name":"2,2,5,5-Tetramethyloxolane","Molecular Formula":"C8H16O","SMILES":"CC1(C)CCC(C)(C)O1","InChI":"InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3","InChIKey":"BBLDTXFLAHKYFJ-UHFFFAOYSA-N","Average Mass":128.215,"Monoisotopic Mass":128.12011}
{"CAS":"55482-89-8","Substance Name":"Guacetisal","IUPAC Name":"2-Methoxyphenyl 2-(acetyloxy)benzoate","Molecular Formula":"C16H14O5","SMILES":"COC1=CC=CC=C1OC(=O)C1=CC=CC=C1OC(C)=O","InChI":"InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3","InChIKey":"HSJFYRYGGKLQBT-UHFFFAOYSA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"1445751-90-5","Substance Name":"NESS-040C5","IUPAC Name":"1-[(4-Methylphenyl)methyl]-N-[5-methyl-2-(propan-2-yl)cyclohexyl]-1,4-dihydrothieno[3',2':4,5]cyclopenta[1,2-c]pyrazole-3-carboxamide","Molecular Formula":"C27H33N3OS","SMILES":"CC(C)C1CCC(C)CC1NC(=O)C1=NN(CC2=CC=C(C)C=C2)C2=C1CC1=C2SC=C1","InChI":"InChI=1/C27H33N3OS/c1-16(2)21-10-7-18(4)13-23(21)28-27(31)24-22-14-20-11-12-32-26(20)25(22)30(29-24)15-19-8-5-17(3)6-9-19/h5-6,8-9,11-12,16,18,21,23H,7,10,13-15H2,1-4H3,(H,28,31)","InChIKey":"WUNMBICZGWWVBY-UHFFFAOYSA-N","Average Mass":447.64,"Monoisotopic Mass":447.23443}
{"CAS":"16774-21-3","Substance Name":"Ammonium ceric nitrate","Molecular Formula":"CeH12N8O18","SMILES":"[NH4+].[NH4+].[Ce+4].O[N+]([O-])=O.O[N+]([O-])=O.O[N+]([O-])=O.O[N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Ce.4HNO3.2NO3.2H3N/c;6*2-1(3)4;;/h;4*(H,2,3,4);;;2*1H3/q+4;;;;;2*-1;;/p+2","InChIKey":"TXYXECRCZXYKFM-UHFFFAOYSA-P","Average Mass":552.248,"Monoisotopic Mass":551.9302}
{"CAS":"55079-83-9","Substance Name":"Acitretin","IUPAC Name":"(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid","Molecular Formula":"C21H26O3","SMILES":"COC1=C(C)C(C)=C(\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C(O)=O)C(C)=C1","InChI":"InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+","InChIKey":"IHUNBGSDBOWDMA-AQFIFDHZSA-N","Average Mass":326.436,"Monoisotopic Mass":326.1882}
{"CAS":"3337-71-1","Substance Name":"Asulam","IUPAC Name":"Methyl (4-aminobenzene-1-sulfonyl)carbamate","Molecular Formula":"C8H10N2O4S","SMILES":"COC(=O)NS(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)","InChIKey":"VGPYEHKOIGNJKV-UHFFFAOYSA-N","Average Mass":230.24,"Monoisotopic Mass":230.03613}
{"CAS":"13710-19-5","Substance Name":"Tolfenamic acid","IUPAC Name":"2-(3-Chloro-2-methylanilino)benzoic acid","Molecular Formula":"C14H12ClNO2","SMILES":"CC1=C(Cl)C=CC=C1NC1=C(C=CC=C1)C(O)=O","InChI":"InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)","InChIKey":"YEZNLOUZAIOMLT-UHFFFAOYSA-N","Average Mass":261.71,"Monoisotopic Mass":261.05566}
{"CAS":"75-59-2","Substance Name":"Tetramethylammonium hydroxide","IUPAC Name":"N,N,N-Trimethylmethanaminium hydroxide","Molecular Formula":"C4H13NO","SMILES":"[OH-].C[N+](C)(C)C","InChI":"InChI=1S/C4H12N.H2O/c1-5(2,3)4;/h1-4H3;1H2/q+1;/p-1","InChIKey":"WGTYBPLFGIVFAS-UHFFFAOYSA-M","Average Mass":91.154,"Monoisotopic Mass":91.09971}
{"CAS":"28910-99-8","Substance Name":"Nitrazolam","Molecular Formula":"C17H13N5O2","SMILES":"CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(=C3)[N+]([O-])=O)N12","InChI":"InChI=1S/C17H13N5O2/c1-11-19-20-16-10-18-17(12-5-3-2-4-6-12)14-9-13(22(23)24)7-8-15(14)21(11)16/h2-9H,10H2,1H3","InChIKey":"OYRPNABWTHDOFK-UHFFFAOYSA-N","Average Mass":319.324,"Monoisotopic Mass":319.10692}
{"CAS":"593-71-5","Substance Name":"Chloroiodomethane","IUPAC Name":"Chloro(iodo)methane","Molecular Formula":"CH2ClI","SMILES":"ClCI","InChI":"InChI=1S/CH2ClI/c2-1-3/h1H2","InChIKey":"PJGJQVRXEUVAFT-UHFFFAOYSA-N","Average Mass":176.38,"Monoisotopic Mass":175.88897}
{"CAS":"NOCAS_1031468","Substance Name":"Plakoridine A","Molecular Formula":"C35H57NO5","SMILES":"CCCCCCCCCCCCCCCCC(=O)\\C=C1/[C@H](O)[C@H]([C@H](CCC)N1CCC1=CC=C(O)C=C1)C(=O)OC","InChI":"InChI=1S/C35H57NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(38)27-32-34(39)33(35(40)41-3)31(19-5-2)36(32)26-25-28-21-23-29(37)24-22-28/h21-24,27,31,33-34,37,39H,4-20,25-26H2,1-3H3/b32-27+/t31-,33-,34-/m0/s1","InChIKey":"ULFKEEJTLUNSEY-CWJJWNJISA-N","Average Mass":571.843,"Monoisotopic Mass":571.42367}
{"CAS":"901119-35-5","Substance Name":"Fostamatinib","IUPAC Name":"(6-{[5-Fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino}-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)methyl dihydrogen phosphate","Molecular Formula":"C23H26FN6O9P","SMILES":"COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC","InChI":"InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)","InChIKey":"GKDRMWXFWHEQQT-UHFFFAOYSA-N","Average Mass":580.466,"Monoisotopic Mass":580.14829}
{"CAS":"57-15-8","Substance Name":"1,1,1-Trichloro-2-methyl-2-propanol","IUPAC Name":"1,1,1-Trichloro-2-methylpropan-2-ol","Molecular Formula":"C4H7Cl3O","SMILES":"CC(C)(O)C(Cl)(Cl)Cl","InChI":"InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3","InChIKey":"OSASVXMJTNOKOY-UHFFFAOYSA-N","Average Mass":177.45,"Monoisotopic Mass":175.95625}
{"CAS":"3922-90-5","Substance Name":"Oleandomycin","IUPAC Name":"(3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-Hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadecan-12-yl 2,6-dideoxy\n-3-O-methyl-alpha-L-arabino-hexopyranoside","Molecular Formula":"C35H61NO12","SMILES":"[H][C@@]1(C[C@H](OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C","InChI":"InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35-/m0/s1","InChIKey":"RZPAKFUAFGMUPI-KGIGTXTPSA-N","Average Mass":687.868,"Monoisotopic Mass":687.41938}
{"CAS":"27741-01-1","Substance Name":"Geniposidic acid","IUPAC Name":"(1S,4aS,7aS)-1-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid","Molecular Formula":"C16H22O10","SMILES":"OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(CO)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1","InChIKey":"ZJDOESGVOWAULF-OGJQONSISA-N","Average Mass":374.342,"Monoisotopic Mass":374.1213}
{"CAS":"76-25-5","Substance Name":"Triamcinolone acetonide","IUPAC Name":"(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one","Molecular Formula":"C24H31FO6","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO","InChI":"InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1","InChIKey":"YNDXUCZADRHECN-JNQJZLCISA-N","Average Mass":434.504,"Monoisotopic Mass":434.21047}
{"CAS":"180002-83-9","Substance Name":"(2,3-Dichlorophenyl)[5-methoxy-2-methyl-3-[2-(4-morpholinyl)ethyl]-1H-indol-1-yl]methanone","IUPAC Name":"(2,3-Dichlorophenyl){5-methoxy-2-methyl-3-[2-(morpholin-4-yl)ethyl]-1H-indol-1-yl}methanone","Molecular Formula":"C23H24Cl2N2O3","SMILES":"COC1=CC2=C(C=C1)N(C(=O)C1=C(Cl)C(Cl)=CC=C1)C(C)=C2CCN1CCOCC1","InChI":"InChI=1S/C23H24Cl2N2O3/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25/h3-7,14H,8-13H2,1-2H3","InChIKey":"FSFZRNZSZYDVLI-UHFFFAOYSA-N","Average Mass":447.36,"Monoisotopic Mass":446.1164}
{"CAS":"109085-56-5","Substance Name":"(6S,10bR)-6-(4-ethynylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline","Molecular Formula":"C20H20ClN","SMILES":"Cl.[H][C@]12CCCN1C[C@@H](C1=CC=C(C=C1)C#C)C1=CC=CC=C21","InChI":"InChI=1/C20H19N.ClH/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19;/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2;1H/t19-,20+;/s2","InChIKey":"GXNNAZBBJFEWBN-GFGBCSLINA-N","Average Mass":309.84,"Monoisotopic Mass":309.12843}
{"CAS":"NOCAS_1336365","Substance Name":"4‐{4‐[3‐(2‐Hydroxyethoxy)‐4‐nitrobenzamido]‐3‐(2‐ methylpropoxy)benzamido}‐3‐(2‐ methylpropoxy)benzamide","Molecular Formula":"C31H36N4O9","SMILES":"CC(C)COC1=C(NC(=O)C2=CC(OCC(C)C)=C(NC(=O)C3=CC(OCCO)=C(C=C3)[N+]([O-])=O)C=C2)C=CC(=C1)C(N)=O","InChI":"InChI=1S/C31H36N4O9/c1-18(2)16-43-26-13-20(29(32)37)5-8-23(26)33-30(38)21-6-9-24(27(14-21)44-17-19(3)4)34-31(39)22-7-10-25(35(40)41)28(15-22)42-12-11-36/h5-10,13-15,18-19,36H,11-12,16-17H2,1-4H3,(H2,32,37)(H,33,38)(H,34,39)","InChIKey":"WJKGWRGQNXAVTA-UHFFFAOYSA-N","Average Mass":608.648,"Monoisotopic Mass":608.24823}
{"CAS":"2259-96-3","Substance Name":"Cyclothiazide","IUPAC Name":"3-(Bicyclo[2.2.1]hept-5-en-2-yl)-6-chloro-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C14H16ClN3O4S2","SMILES":"NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2","InChI":"InChI=1/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)","InChIKey":"BOCUKUHCLICSIY-UHFFFAOYSA-N","Average Mass":389.87,"Monoisotopic Mass":389.02708}
{"CAS":"37209-30-6","Substance Name":"Citromycin","IUPAC Name":"8,9-Dihydroxy-2-methyl-4H,5H-pyrano[3,2-c][1]benzopyran-4-one","Molecular Formula":"C13H10O5","SMILES":"CC1=CC(=O)C2=C(O1)C1=CC(O)=C(O)C=C1OC2","InChI":"InChI=1S/C13H10O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7(12)13(8)18-6/h2-4,15-16H,5H2,1H3","InChIKey":"QZZUHPUWIRSQPB-UHFFFAOYSA-N","Average Mass":246.218,"Monoisotopic Mass":246.05282}
{"CAS":"802-31-3","Substance Name":"PGE3","Molecular Formula":"C20H30O5","SMILES":"CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1","InChIKey":"CBOMORHDRONZRN-QLOYDKTKSA-N","Average Mass":350.455,"Monoisotopic Mass":350.20932}
{"CAS":"51-48-9","Substance Name":"Levothyroxine","IUPAC Name":"O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine","Molecular Formula":"C15H11I4NO4","SMILES":"N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O","InChI":"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1","InChIKey":"XUIIKFGFIJCVMT-LBPRGKRZSA-N","Average Mass":776.874,"Monoisotopic Mass":776.68669}
{"CAS":"99-84-3","Substance Name":"b-Terpinene","IUPAC Name":"4-Methylidene-1-(propan-2-yl)cyclohex-1-ene","Molecular Formula":"C10H16","SMILES":"CC(C)C1=CCC(=C)CC1","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3","InChIKey":"SCWPFSIZUZUCCE-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"103823-00-3","Substance Name":"Cadmium(I) tetrachloroaluminate","Molecular Formula":"Al2Cd2Cl8","SMILES":"[Cd+][Cd+].Cl[Al-](Cl)(Cl)Cl.Cl[Al-](Cl)(Cl)Cl","InChI":"InChI=1S/2Al.2Cd.8ClH/h;;;;8*1H/q2*+3;2*+1;;;;;;;;/p-8","InChIKey":"MVYUNQSYEKWWLE-UHFFFAOYSA-F","Average Mass":562.39,"Monoisotopic Mass":561.52063}
{"CAS":"35531-88-5","Substance Name":"Carbenicillin indanyl","IUPAC Name":"(2S,5R,6R)-6-{3-[(2,3-Dihydro-1H-inden-5-yl)oxy]-3-oxo-2-phenylpropanamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C26H26N2O6S","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OC3=CC4=C(CCC4)C=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1","InChIKey":"JIRBAUWICKGBFE-MNRDOXJOSA-N","Average Mass":494.56,"Monoisotopic Mass":494.15116}
{"CAS":"169939-94-0","Substance Name":"Ruboxistaurin","IUPAC Name":"(9S)-9-[(Dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione","Molecular Formula":"C28H28N4O3","SMILES":"CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C23)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=CC=CC=C21","InChI":"InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1","InChIKey":"ZCBUQCWBWNUWSU-SFHVURJKSA-N","Average Mass":468.557,"Monoisotopic Mass":468.21614}
{"CAS":"537-42-8","Substance Name":"Pterostilbene","IUPAC Name":"4-[(E)-2-(3,5-Dimethoxyphenyl)ethenyl]phenol","Molecular Formula":"C16H16O3","SMILES":"COC1=CC(\\C=C\\C2=CC=C(O)C=C2)=CC(OC)=C1","InChI":"InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+","InChIKey":"VLEUZFDZJKSGMX-ONEGZZNKSA-N","Average Mass":256.301,"Monoisotopic Mass":256.10994}
{"CAS":"925253-33-4","Substance Name":"Hyrtinadine A","IUPAC Name":"3,3'-(Pyrimidine-2,5-diyl)di(1H-indol-5-ol)","Molecular Formula":"C20H14N4O2","SMILES":"OC1=CC2=C(NC=C2C2=CN=C(N=C2)C2=CNC3=C2C=C(O)C=C3)C=C1","InChI":"InChI=1S/C20H14N4O2/c25-12-1-3-18-14(5-12)16(9-21-18)11-7-23-20(24-8-11)17-10-22-19-4-2-13(26)6-15(17)19/h1-10,21-22,25-26H","InChIKey":"BCHVDGBLKXHBKK-UHFFFAOYSA-N","Average Mass":342.358,"Monoisotopic Mass":342.11168}
{"CAS":"171500-79-1","Substance Name":"Dalbavancin","IUPAC Name":"(2S,3S,4R,5R,6S)-6-{[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-Dichloro-21-{[3-(dimethylamino)propyl]carbamoyl}-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-{[(2R,3S,4S,5S,6R\n)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,12,45-trioxa-20,34,37,53,55,59-hexaazaundecacyclo[37.14.2.2~2,5~.2~13,16~.2~18,33~.1~7,11~.1~28,32~.1~40,44~.1~46,50~.0~9,36~.0~22,27~]pentahexacon\nta-2,4,7(63),8,10,13,15,22,24,26,28(60),29,31,40(57),41,43,46(56),47,49,61,64-henicosaen-63-yl]oxy}-3,4-dihydroxy-5-[(10-methylundecanoyl)amino]oxane-2-carboxylic acid (non-preferred name)","Molecular Formula":"C87H98Cl2N10O28","SMILES":"[H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@@]4([H])NC(=O)[C@]([H])(NC(=O)[C@H](NC)C5=CC(OC6=CC4=C(Cl)C(O)=C6)=C(O)C=C5)C4=CC=C(OC5=CC3=CC(OC3=CC=C(C=C3Cl)[C@H]1O)=C5O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)CCCCCCCCC(C)C)C(O)=O)C=C4)C1=CC=C(O)C(=C1)C1=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C=C(O)C=C1[C@]([H])(NC2=O)C(=O)NCCCN(C)C","InChI":"InChI=1S/C87H98Cl2N10O28/c1-37(2)13-10-8-6-7-9-11-14-59(105)92-69-72(108)74(110)77(85(119)120)127-86(69)126-76-56-30-42-31-57(76)123-53-24-19-41(28-49(53)88)70(106)68-84(118)96-66(78(112)91-25-12-26-99(4)5)47-32-43(101)33-55(124-87-75(111)73(109)71(107)58(36-100)125-87)60(47)46-27-39(17-22-50(46)102)64(81(115)98-68)94-82(116)65(42)95-83(117)67-48-34-45(35-52(104)61(48)89)122-54-29-40(18-23-51(54)103)62(90-3)79(113)93-63(80(114)97-67)38-15-20-44(121-56)21-16-38/h15-24,27-35,37,58,62-75,77,86-87,90,100-104,106-111H,6-14,25-26,36H2,1-5H3,(H,91,112)(H,92,105)(H,93,113)(H,94,116)(H,95,117)(H,96,118)(H,97,114)(H,98,115)(H,119,120)/t58-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,73+,74+,75+,77+,86-,87+/m1/s1","InChIKey":"UWBOWHZDAGJFKZ-GSMHSJTGSA-N","Average Mass":1802.68,"Monoisotopic Mass":1800.59291}
{"CAS":"88495-63-0","Substance Name":"Artesunate","IUPAC Name":"4-Oxo-4-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]oxy}butanoic acid","Molecular Formula":"C19H28O8","SMILES":"C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(O)=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4","InChI":"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1","InChIKey":"FIHJKUPKCHIPAT-AHIGJZGOSA-N","Average Mass":384.425,"Monoisotopic Mass":384.17842}
{"CAS":"51037-30-0","Substance Name":"Acipimox","IUPAC Name":"5-Methyl-4-oxo-4lambda~5~-pyrazine-2-carboxylic acid","Molecular Formula":"C6H6N2O3","SMILES":"CC1=[N+]([O-])C=C(N=C1)C(O)=O","InChI":"InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)","InChIKey":"DJQOOSBJCLSSEY-UHFFFAOYSA-N","Average Mass":154.125,"Monoisotopic Mass":154.03784}
{"CAS":"2092-17-3","Substance Name":"Barium thiocyanate","IUPAC Name":"Barium bis(thiocyanate)","Molecular Formula":"C2BaN2S2","SMILES":"[Ba++].[S-]C#N.[S-]C#N","InChI":"InChI=1S/2CHNS.Ba/c2*2-1-3;/h2*3H;/q;;+2/p-2","InChIKey":"LKZCRGABYQYUFX-UHFFFAOYSA-L","Average Mass":253.48,"Monoisotopic Mass":253.85554}
{"CAS":"1292765-18-4","Substance Name":"JWH-398","IUPAC Name":"(4-Chloronaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C24H22ClNO","SMILES":"CCCCCN1C=C(C(=O)C2=CC=C(Cl)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3","InChIKey":"IUWBHGFOHXVVKV-UHFFFAOYSA-N","Average Mass":375.9,"Monoisotopic Mass":375.13899}
{"CAS":"27664-65-9","Substance Name":"(15Z)-Phytofluene","IUPAC Name":"(15cis)-7,7',8,8',11',12'-Hexahydro-psi,psi-carotene","Molecular Formula":"C40H62","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(\\C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+","InChIKey":"OVSVTCFNLSGAMM-DGFSHVNOSA-N","Average Mass":542.936,"Monoisotopic Mass":542.48515}
{"CAS":"104987-12-4","Substance Name":"Immunomycin","IUPAC Name":"(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,\n17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone","Molecular Formula":"C43H69NO12","SMILES":"[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC)\\C=C(C)\\C[C@H](C)C[C@@H]2OC)C(\\C)=C\\[C@@H]1CC[C@@H](O)[C@@H](C1)OC","InChI":"InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1","InChIKey":"ZDQSOHOQTUFQEM-NURRSENYSA-N","Average Mass":792.02,"Monoisotopic Mass":791.48198}
{"CAS":"562-94-7","Substance Name":"Allophanic acid, 1-ethynylcyclohexyl ester","IUPAC Name":"1-Ethynylcyclohexyl carbamoylcarbamate","Molecular Formula":"C10H14N2O3","SMILES":"NC(=O)NC(=O)OC1(CCCCC1)C#C","InChI":"InChI=1S/C10H14N2O3/c1-2-10(6-4-3-5-7-10)15-9(14)12-8(11)13/h1H,3-7H2,(H3,11,12,13,14)","InChIKey":"CQVLNDZXTPGTFD-UHFFFAOYSA-N","Average Mass":210.233,"Monoisotopic Mass":210.10044}
{"CAS":"627-93-0","Substance Name":"Dimethyl adipate","IUPAC Name":"Dimethyl hexanedioate","Molecular Formula":"C8H14O4","SMILES":"COC(=O)CCCCC(=O)OC","InChI":"InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3","InChIKey":"UDSFAEKRVUSQDD-UHFFFAOYSA-N","Average Mass":174.196,"Monoisotopic Mass":174.08921}
{"CAS":"NOCAS_1045758","Substance Name":"4-((Diphenylmethyl)amino)-2-phenylquinazoline","Molecular Formula":"C27H21N3","SMILES":"[H]N(C(C1=CC=CC=C1)C1=CC=CC=C1)C1=NC(=NC2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1S/C27H21N3/c1-4-12-20(13-5-1)25(21-14-6-2-7-15-21)29-27-23-18-10-11-19-24(23)28-26(30-27)22-16-8-3-9-17-22/h1-19,25H,(H,28,29,30)","InChIKey":"LJIQXEUCYVPWRY-UHFFFAOYSA-N","Average Mass":387.486,"Monoisotopic Mass":387.17355}
{"CAS":"24526-64-5","Substance Name":"Nomifensine","IUPAC Name":"2-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine","Molecular Formula":"C16H18N2","SMILES":"CN1CC(C2=CC=CC=C2)C2=CC=CC(N)=C2C1","InChI":"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3","InChIKey":"XXPANQJNYNUNES-UHFFFAOYSA-N","Average Mass":238.334,"Monoisotopic Mass":238.147}
{"CAS":"28340-21-8","Substance Name":"Alchorneine","IUPAC Name":"(2R)-1-Methoxy-7,7-dimethyl-2-(prop-1-en-2-yl)-1,2,3,7-tetrahydroimidazo[1,2-a]pyrimidine","Molecular Formula":"C12H19N3O","SMILES":"CON1[C@@H](CN2C=CC(C)(C)N=C12)C(C)=C","InChI":"InChI=1S/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3/t10-/m0/s1","InChIKey":"RCNXAKUMTKVCLL-JTQLQIEISA-N","Average Mass":221.304,"Monoisotopic Mass":221.15281}
{"CAS":"822-35-5","Substance Name":"Cyclobutene","IUPAC Name":"Cyclobutene","Molecular Formula":"C4H6","SMILES":"C1CC=C1","InChI":"InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2","InChIKey":"CFBGXYDUODCMNS-UHFFFAOYSA-N","Average Mass":54.092,"Monoisotopic Mass":54.04695}
{"CAS":"3105-97-3","Substance Name":"Hycanthone","IUPAC Name":"1-{[2-(Diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one","Molecular Formula":"C20H24N2O2S","SMILES":"CCN(CC)CCNC1=CC=C(CO)C2=C1C(=O)C1=CC=CC=C1S2","InChI":"InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3","InChIKey":"MFZWMTSUNYWVBU-UHFFFAOYSA-N","Average Mass":356.48,"Monoisotopic Mass":356.15585}
{"CAS":"99522-79-9","Substance Name":"PRANIDIPINE","IUPAC Name":"Methyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C25H24N2O6","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OC\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3/b11-8+","InChIKey":"XTFPDGZNWTZCMF-DHZHZOJOSA-N","Average Mass":448.475,"Monoisotopic Mass":448.16344}
{"CAS":"91-15-6","Substance Name":"1,2-Benzenedicarbonitrile","IUPAC Name":"Benzene-1,2-dicarbonitrile","Molecular Formula":"C8H4N2","SMILES":"N#CC1=CC=CC=C1C#N","InChI":"InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H","InChIKey":"XQZYPMVTSDWCCE-UHFFFAOYSA-N","Average Mass":128.134,"Monoisotopic Mass":128.03745}
{"CAS":"113775-47-6","Substance Name":"Dexmedetomidine","IUPAC Name":"5-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole","Molecular Formula":"C13H16N2","SMILES":"C[C@H](C1=CN=CN1)C1=C(C)C(C)=CC=C1","InChI":"InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1","InChIKey":"CUHVIMMYOGQXCV-NSHDSACASA-N","Average Mass":200.285,"Monoisotopic Mass":200.13135}
{"CAS":"26125-40-6","Substance Name":"Benzene, 1,4-dichloro-, polymer with sodium sulfide (Na2S)"}
{"CAS":"24937-16-4","Substance Name":"Nylon 12","Molecular Formula":"(C12H23NO)n","SMILES":"*-CCCCCCCCCCCC(=O)N-* |$star_e;;;;;;;;;;;;;;;star_e$,lp:13:2,14:1,Sg:n:9,10,8,11,7,12,6,14,13,5,15,4,3,2,1,0::ht|"}
{"CAS":"97-44-9","Substance Name":"Acetarsol","IUPAC Name":"(3-Acetamido-4-hydroxyphenyl)arsonic acid","Molecular Formula":"C8H10AsNO5","SMILES":"CC(=O)NC1=C(O)C=CC(=C1)[As](O)(O)=O","InChI":"InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)","InChIKey":"ODFJOVXVLFUVNQ-UHFFFAOYSA-N","Average Mass":275.092,"Monoisotopic Mass":274.97749}
{"CAS":"1028969-49-4","Substance Name":"1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]-1H-benzimidazole","IUPAC Name":"1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]-1H-benzimidazole","Molecular Formula":"C26H40N4","SMILES":"[H][C@]1(CCCNC1)C1=NC2=CC=CC=C2N1C1CCN(CC1)C1(C)CCCCCCC1","InChI":"InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m1/s1","InChIKey":"CYYNMPPFEJPBJD-OAQYLSRUSA-N","Average Mass":408.634,"Monoisotopic Mass":408.3253}
{"CAS":"23130-31-6","Substance Name":"3,4′,7-Trihydroxyflavylium","IUPAC Name":"3,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium","Molecular Formula":"C15H11O4","SMILES":"OC1=CC=C(C=C1)C1=C(O)C=C2C=CC(O)=CC2=[O+]1","InChI":"InChI=1S/C15H10O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-8H,(H2-,16,17,18)/p+1","InChIKey":"ZGQPDIBIQDDUNF-UHFFFAOYSA-O","Average Mass":255.248,"Monoisotopic Mass":255.06519}
{"CAS":"93-55-0","Substance Name":"1-Phenylpropan-1-one","IUPAC Name":"1-Phenylpropan-1-one","Molecular Formula":"C9H10O","SMILES":"CCC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChIKey":"KRIOVPPHQSLHCZ-UHFFFAOYSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"6624-79-9","Substance Name":"1-Dotriacontanol","IUPAC Name":"Dotriacontan-1-ol","Molecular Formula":"C32H66O","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3","InChIKey":"QOEHNLSDMADWEF-UHFFFAOYSA-N","Average Mass":466.879,"Monoisotopic Mass":466.51137}
{"CAS":"35046-68-5","Substance Name":"Dihydro-3,3,4,4-tetramethyl-2,5-furandione","IUPAC Name":"3,3,4,4-Tetramethyloxolane-2,5-dione","Molecular Formula":"C8H12O3","SMILES":"CC1(C)C(=O)OC(=O)C1(C)C","InChI":"InChI=1S/C8H12O3/c1-7(2)5(9)11-6(10)8(7,3)4/h1-4H3","InChIKey":"KYZIXHLDWJBHDI-UHFFFAOYSA-N","Average Mass":156.181,"Monoisotopic Mass":156.07864}
{"CAS":"23103-98-2","Substance Name":"Pirimicarb","IUPAC Name":"2-(Dimethylamino)-5,6-dimethylpyrimidin-4-yl dimethylcarbamate","Molecular Formula":"C11H18N4O2","SMILES":"CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C","InChI":"InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3","InChIKey":"YFGYUFNIOHWBOB-UHFFFAOYSA-N","Average Mass":238.291,"Monoisotopic Mass":238.14298}
{"CAS":"5638-76-6","Substance Name":"Betahistine","IUPAC Name":"N-Methyl-2-(pyridin-2-yl)ethan-1-amine","Molecular Formula":"C8H12N2","SMILES":"CNCCC1=NC=CC=C1","InChI":"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3","InChIKey":"UUQMNUMQCIQDMZ-UHFFFAOYSA-N","Average Mass":136.198,"Monoisotopic Mass":136.10005}
{"CAS":"56775-88-3","Substance Name":"Zimeldine","IUPAC Name":"(2Z)-3-(4-Bromophenyl)-N,N-dimethyl-3-(pyridin-3-yl)prop-2-en-1-amine","Molecular Formula":"C16H17BrN2","SMILES":"CN(C)C\\C=C(\\C1=CC=C(Br)C=C1)C1=CN=CC=C1","InChI":"InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-","InChIKey":"OYPPVKRFBIWMSX-SXGWCWSVSA-N","Average Mass":317.23,"Monoisotopic Mass":316.05751}
{"CAS":"1632-68-4","Substance Name":"2-Norbornanol","Molecular Formula":"C7H12O","SMILES":"OC1CC2CCC1C2","InChI":"InChI=1/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2","InChIKey":"ZQTYQMYDIHMKQB-UHFFFAOYSA-N","Average Mass":112.172,"Monoisotopic Mass":112.08881}
{"CAS":"138402-11-6","Substance Name":"Irbesartan","IUPAC Name":"2-Butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one","Molecular Formula":"C25H28N6O","SMILES":"CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1","InChI":"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)","InChIKey":"YOSHYTLCDANDAN-UHFFFAOYSA-N","Average Mass":428.54,"Monoisotopic Mass":428.23246}
{"CAS":"15621-60-0","Substance Name":"Isobutyryl CoA","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} 2-methylpropanethioate (non-preferred name)","Molecular Formula":"C25H42N7O17P3S","SMILES":"CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N","InChI":"InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1","InChIKey":"AEWHYWSPVRZHCT-NDZSKPAWSA-N","Average Mass":837.62,"Monoisotopic Mass":837.15707}
{"CAS":"39999-42-3","Substance Name":"1,4-Anhydroribitol","IUPAC Name":"1,4-Anhydro-D-ribitol","Molecular Formula":"C5H10O4","SMILES":"OC[C@H]1OC[C@H](O)[C@@H]1O","InChI":"InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2/t3-,4+,5-/m0/s1","InChIKey":"KZVAAIRBJJYZOW-LMVFSUKVSA-N","Average Mass":134.131,"Monoisotopic Mass":134.05791}
{"CAS":"104375-45-3","Substance Name":"Fullerene-C20","IUPAC Name":"Undecacyclo[9.9.0.0~2,9~.0~3,7~.0~4,20~.0~5,18~.0~6,16~.0~8,15~.0~10,14~.0~12,19~.0~13,17~]icosa-1,3(7),4(20),5,8,10,12,14,16,18-decaene (non-preferred name)","Molecular Formula":"C20","SMILES":"C12=C3C4=C5C6=C3C3=C1C1=C7C3=C6C3=C7C6=C1C2=C4C6=C53","InChI":"InChI=1S/C20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19","InChIKey":"YWTJPECLEYUXJE-UHFFFAOYSA-N","Average Mass":240.22,"Monoisotopic Mass":240}
{"CAS":"12172-73-5","Substance Name":"Amosite"}
{"CAS":"144-82-1","Substance Name":"Sulfamethizole","IUPAC Name":"4-Amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzene-1-sulfonamide","Molecular Formula":"C9H10N4O2S2","SMILES":"CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1","InChI":"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)","InChIKey":"VACCAVUAMIDAGB-UHFFFAOYSA-N","Average Mass":270.33,"Monoisotopic Mass":270.02452}
{"CAS":"132-06-9","Substance Name":"Inosine triphosphate","IUPAC Name":"9-{5-O-[(S)-Hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-ol","Molecular Formula":"C10H15N4O14P3","SMILES":"O[C@@H]1[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(O)N=CN=C12","InChI":"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","InChIKey":"HAEJPQIATWHALX-KQYNXXCUSA-N","Average Mass":508.165,"Monoisotopic Mass":507.97976}
{"CAS":"925434-55-5","Substance Name":"N-[2-[3-(1-Piperazinylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]-2-quinoxalinecarboxamide","IUPAC Name":"N-(2-{3-[(Piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)quinoxaline-2-carboxamide","Molecular Formula":"C25H23N7OS","SMILES":"O=C(NC1=CC=CC=C1C1=CN2C(CN3CCNCC3)=CSC2=N1)C1=NC2=CC=CC=C2N=C1","InChI":"InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)","InChIKey":"IASPBORHOMBZMY-UHFFFAOYSA-N","Average Mass":469.57,"Monoisotopic Mass":469.16848}
{"CAS":"3922-86-9","Substance Name":"2-(Butanoyloxy)-N,N,N-trimethylethan-1-aminium","IUPAC Name":"2-(Butanoyloxy)-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C9H20NO2","SMILES":"CCCC(=O)OCC[N+](C)(C)C","InChI":"InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1","InChIKey":"YRIBGSCJIMXMPJ-UHFFFAOYSA-N","Average Mass":174.263,"Monoisotopic Mass":174.14885}
{"CAS":"480-26-2","Substance Name":"Cryptolepine","IUPAC Name":"5-Methyl-5H-indolo[3,2-b]quinoline","Molecular Formula":"C16H12N2","SMILES":"CN1C2=C3C=CC=CC3=NC2=CC2=C1C=CC=C2","InChI":"InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3","InChIKey":"KURWKDDWCJELSV-UHFFFAOYSA-N","Average Mass":232.286,"Monoisotopic Mass":232.10005}
{"CAS":"7447-41-8","Substance Name":"Lithium chloride","IUPAC Name":"Lithium chloride","Molecular Formula":"ClLi","SMILES":"[Li+].[Cl-]","InChI":"InChI=1S/ClH.Li/h1H;/q;+1/p-1","InChIKey":"KWGKDLIKAYFUFQ-UHFFFAOYSA-M","Average Mass":42.39,"Monoisotopic Mass":41.98486}
{"CAS":"219655-56-8","Substance Name":"5'-Guanidinonaltrindole","IUPAC Name":"N-[(4bS,8R,8aS,14bR)-7-(Cyclopropylmethyl)-1,8a-dihydroxy-5,6,7,8,8a,9,14,14b-octahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazol-11-yl]guanidine","Molecular Formula":"C27H29N5O3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CC1=C2NC2=C1C=C(NC(N)=N)C=C2","InChI":"InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1","InChIKey":"VLNHDKDBGWXJEE-GYHUNEDQSA-N","Average Mass":471.561,"Monoisotopic Mass":471.22704}
{"CAS":"15875-18-0","Substance Name":"Plumbane","IUPAC Name":"Plumbane","Molecular Formula":"H4Pb","SMILES":"[H][Pb]([H])([H])[H]","InChI":"InChI=1S/Pb.4H","InChIKey":"XRCKXJLUPOKIPF-UHFFFAOYSA-N","Average Mass":211.2,"Monoisotopic Mass":212.00795}
{"CAS":"90132-53-9","Substance Name":"3,4-Diethoxy-5-(ethylthio)benzeneethanamine","IUPAC Name":"2-[3,4-Diethoxy-5-(ethylsulfanyl)phenyl]ethan-1-amine","Molecular Formula":"C14H23NO2S","SMILES":"CCOC1=C(OCC)C(SCC)=CC(CCN)=C1","InChI":"InChI=1S/C14H23NO2S/c1-4-16-12-9-11(7-8-15)10-13(18-6-3)14(12)17-5-2/h9-10H,4-8,15H2,1-3H3","InChIKey":"JSWFZFXPKROBKR-UHFFFAOYSA-N","Average Mass":269.4,"Monoisotopic Mass":269.14495}
{"CAS":"624-61-3","Substance Name":"Dibromoacetylene","IUPAC Name":"Dibromoethyne","Molecular Formula":"C2Br2","SMILES":"BrC#CBr","InChI":"InChI=1S/C2Br2/c3-1-2-4","InChIKey":"JNFBOWNNNAHVNZ-UHFFFAOYSA-N","Average Mass":183.83,"Monoisotopic Mass":181.83668}
{"CAS":"571-20-0","Substance Name":"3beta,17beta-Androstanediol","IUPAC Name":"5alpha-Androstane-3beta,17beta-diol","Molecular Formula":"C19H32O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"CBMYJHIOYJEBSB-YSZCXEEOSA-N","Average Mass":292.463,"Monoisotopic Mass":292.24023}
{"CAS":"111-30-8","Substance Name":"Glutaraldehyde","IUPAC Name":"Pentanedial","Molecular Formula":"C5H8O2","SMILES":"O=CCCCC=O","InChI":"InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2","InChIKey":"SXRSQZLOMIGNAQ-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"847-75-6","Substance Name":"(-)-(3beta,17beta)-Spiro(androst-5-ene-17,2'-oxiran)-3-ol","Molecular Formula":"C20H30O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@]21CO1","InChI":"InChI=1S/C20H30O2/c1-18-8-5-14(21)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19)12-22-20/h3,14-17,21H,4-12H2,1-2H3/t14-,15+,16-,17-,18-,19-,20+/m0/s1","InChIKey":"LKDLANDMNIFZOI-IJMQKCTASA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"131069-91-5","Substance Name":"Gadoversetamide","IUPAC Name":"Gadolinium 8,11-bis(carboxylatomethyl)-14-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-6-oxo-2-oxa-5,8,11,14-tetraazahexadecan-16-oate (non-preferred name)","Molecular Formula":"C20H34GdN5O10","SMILES":"COCCNC(=O)CN1CCN2CCN(CC(=O)NCCOC)CC(=O)[O-][Gd+3]([O-]C(=O)C1)[O-]C(=O)C2","InChI":"InChI=1/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3","InChIKey":"HBEAOBRDTOXWRZ-UHFFFAOYNA-K","Average Mass":661.77,"Monoisotopic Mass":662.15468}
{"CAS":"17578-13-1","Substance Name":"Lactic acid O-carboxyanhydride","Molecular Formula":"C4H4O4","SMILES":"CC1OC(=O)OC1=O","InChI":"InChI=1/C4H4O4/c1-2-3(5)8-4(6)7-2/h2H,1H3","InChIKey":"JLXQJNCZXSYXAK-UHFFFAOYSA-N","Average Mass":116.072,"Monoisotopic Mass":116.01096}
{"CAS":"3724-43-4","Substance Name":"N-(Chloromethylidene)-N-methylmethanaminium chloride","IUPAC Name":"Chloro-N,N-dimethylmethaniminium chloride","Molecular Formula":"C3H7Cl2N","SMILES":"[Cl-].C[N+](C)=CCl","InChI":"InChI=1S/C3H7ClN.ClH/c1-5(2)3-4;/h3H,1-2H3;1H/q+1;/p-1","InChIKey":"QQVDYSUDFZZPSU-UHFFFAOYSA-M","Average Mass":128,"Monoisotopic Mass":126.99555}
{"CAS":"172152-36-2","Substance Name":"Ilaprazole","IUPAC Name":"2-[(4-Methoxy-3-methylpyridin-2-yl)methanesulfinyl]-6-(1H-pyrrol-1-yl)-1H-benzimidazole","Molecular Formula":"C19H18N4O2S","SMILES":"COC1=CC=NC(CS(=O)C2=NC3=CC=C(C=C3N2)N2C=CC=C2)=C1C","InChI":"InChI=1/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)","InChIKey":"HRRXCXABAPSOCP-UHFFFAOYSA-N","Average Mass":366.44,"Monoisotopic Mass":366.11505}
{"CAS":"58-72-0","Substance Name":"Triphenylethylene","IUPAC Name":"1,1',1''-(Ethene-1,1,2-triyl)tribenzene","Molecular Formula":"C20H16","SMILES":"C(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H","InChIKey":"MKYQPGPNVYRMHI-UHFFFAOYSA-N","Average Mass":256.348,"Monoisotopic Mass":256.1252}
{"CAS":"280-64-8","Substance Name":"9-Borabicyclo[3.3.1]nonane","IUPAC Name":"9-Borabicyclo[3.3.1]nonane","Molecular Formula":"C8H15B","SMILES":"B1C2CCCC1CCC2","InChI":"InChI=1S/C8H15B/c1-3-7-5-2-6-8(4-1)9-7/h7-9H,1-6H2","InChIKey":"FEJUGLKDZJDVFY-UHFFFAOYSA-N","Average Mass":122.02,"Monoisotopic Mass":122.12668}
{"CAS":"460746-46-7","Substance Name":"ABT-239","IUPAC Name":"4-(2-{2-[(2R)-2-Methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile","Molecular Formula":"C22H22N2O","SMILES":"C[C@@H]1CCCN1CCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(C=C1)C#N","InChI":"InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1","InChIKey":"KFHYZKCRXNRKRC-MRXNPFEDSA-N","Average Mass":330.431,"Monoisotopic Mass":330.17321}
{"CAS":"919797-25-4","Substance Name":"N-[2-(4-Iodo-2,5-dimethoxyphenyl)ethyl]-1,3-benzodioxole-4-methanamine","IUPAC Name":"N-[(2H-1,3-Benzodioxol-4-yl)methyl]-2-(4-iodo-2,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C18H20INO4","SMILES":"COC1=CC(I)=C(OC)C=C1CCNCC1=C2OCOC2=CC=C1","InChI":"InChI=1S/C18H20INO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3","InChIKey":"NJNMIPDEUMTYNV-UHFFFAOYSA-N","Average Mass":441.265,"Monoisotopic Mass":441.0437}
{"CAS":"181816-48-8","Substance Name":"N-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl}-L-serinamide","IUPAC Name":"N-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl}-L-serinamide","Molecular Formula":"C21H26N2O6","SMILES":"COC1=CC=C(\\C=C/C2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)[C@@H](N)CO","InChI":"InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1","InChIKey":"IXWNTLSTOZFSCM-YVACAVLKSA-N","Average Mass":402.447,"Monoisotopic Mass":402.17909}
{"CAS":"7677-24-9","Substance Name":"Silanecarbonitrile, trimethyl-","IUPAC Name":"Trimethylsilanecarbonitrile","Molecular Formula":"C4H9NSi","SMILES":"C[Si](C)(C)C#N","InChI":"InChI=1S/C4H9NSi/c1-6(2,3)4-5/h1-3H3","InChIKey":"LEIMLDGFXIOXMT-UHFFFAOYSA-N","Average Mass":99.208,"Monoisotopic Mass":99.05043}
{"CAS":"265652-72-0","Substance Name":"Amurensin E","Molecular Formula":"C70H50O15","SMILES":"OC1=CC=C(C=C1)[C@H]1OC2=CC3=C(C(=C(O3)C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)C(C=CC3=CC([C@@H]4[C@@H](C5=CC=C(O)C=C5)C5=C(C=C(O)C=C5O)[C@@H]5[C@H](OC6=CC(O)=CC4=C56)C4=CC=C(O)C=C4)=C(O)C=C3)=C2[C@@H]1C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C70H50O15/c71-40-11-3-34(4-12-40)59-62(52-29-49(80)31-56-66(52)67(53-28-48(79)30-55(82)63(53)59)69(83-56)37-9-17-43(74)18-10-37)51-21-33(2-20-54(51)81)1-19-50-64-57(85-70(39-24-46(77)27-47(78)25-39)60(64)35-5-13-41(72)14-6-35)32-58-65(50)61(38-22-44(75)26-45(76)23-38)68(84-58)36-7-15-42(73)16-8-36/h1-32,59,61-62,67-69,71-82H/b19-1+/t59-,61+,62+,67+,68-,69-/m1/s1","InChIKey":"ZRYWKQSYNPQLCT-CTMVSHEZSA-N","Average Mass":1131.155,"Monoisotopic Mass":1130.31497}
{"CAS":"64603-91-4","Substance Name":"Gaboxadol","IUPAC Name":"4,5,6,7-Tetrahydro[1,2]oxazolo[5,4-c]pyridin-3(2H)-one","Molecular Formula":"C6H8N2O2","SMILES":"O=C1NOC2=C1CCNC2","InChI":"InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)","InChIKey":"ZXRVKCBLGJOCEE-UHFFFAOYSA-N","Average Mass":140.142,"Monoisotopic Mass":140.05858}
{"CAS":"13478-28-9","Substance Name":"Chromium(II) iodide","IUPAC Name":"Chromium(2+) diiodide","Molecular Formula":"CrI2","SMILES":"[Cr++].[I-].[I-]","InChI":"InChI=1S/Cr.2HI/h;2*1H/q+2;;/p-2","InChIKey":"BMSDTRMGXCBBBH-UHFFFAOYSA-L","Average Mass":305.805,"Monoisotopic Mass":305.74945}
{"CAS":"1201913-82-7","Substance Name":"Tofogliflozin monohydrate","IUPAC Name":"(1S,3'R,4'S,5'S,6'R)-6-[(4-Ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[[2]benzofuran-1,2'-oxane]-3',4',5'-triol--water (1/1)","Molecular Formula":"C22H28O7","SMILES":"O.CCC1=CC=C(CC2=CC3=C(CO[C@]33O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1","InChI":"InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1","InChIKey":"ZXOCGDDVNPDRIW-NHFZGCSJSA-N","Average Mass":404.459,"Monoisotopic Mass":404.1835}
{"CAS":"498-07-7","Substance Name":"Levoglucosan","IUPAC Name":"(1R,2R,3S,4S,5R)-6,8-Dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)","Molecular Formula":"C6H10O5","SMILES":"O[C@H]1[C@H]2CO[C@H](O2)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4+,5+,6-/m1/s1","InChIKey":"TWNIBLMWSKIRAT-QBFJYBIGSA-N","Average Mass":162.141,"Monoisotopic Mass":162.05282}
{"CAS":"1984-15-2","Substance Name":"Medronic acid","IUPAC Name":"Methylenebis(phosphonic acid)","Molecular Formula":"CH6O6P2","SMILES":"OP(O)(=O)CP(O)(O)=O","InChI":"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","InChIKey":"MBKDYNNUVRNNRF-UHFFFAOYSA-N","Average Mass":176.001,"Monoisotopic Mass":175.96396}
{"CAS":"13520-59-7","Substance Name":"Molybdenum tetrabromide","IUPAC Name":"Molybdenum(4+) tetrabromide","Molecular Formula":"Br4Mo","SMILES":"Br[Mo](Br)(Br)Br","InChI":"InChI=1S/4BrH.Mo/h4*1H;/q;;;;+4/p-4","InChIKey":"WWJBJTBTXOHQAZ-UHFFFAOYSA-J","Average Mass":415.57,"Monoisotopic Mass":413.57876}
{"CAS":"615258-40-7","Substance Name":"Denosumab"}
{"CAS":"151-69-9","Substance Name":"(6alpha)-17-(Acetyloxy)-6-chloropregna-1,4-diene-3,20-dione","IUPAC Name":"6alpha-Chloro-3,20-dioxopregna-1,4-dien-17-yl acetate","Molecular Formula":"C23H29ClO4","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@]([H])(Cl)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11,16-18,20H,6-7,9-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1","InChIKey":"AQDNTKZTMCWYDA-WXLIAARGSA-N","Average Mass":404.93,"Monoisotopic Mass":404.17544}
{"CAS":"827322-48-5","Substance Name":"Globoidnan A","IUPAC Name":"(2R)-3-(3,4-Dihydroxyphenyl)-2-{[5-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyl]oxy}propanoic acid","Molecular Formula":"C26H20O10","SMILES":"OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)C1=CC2=C(C=C1)C(=C(O)C(O)=C2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C26H20O10/c27-17-5-1-12(7-19(17)29)8-22(25(33)34)36-26(35)14-2-4-16-15(9-14)11-21(31)24(32)23(16)13-3-6-18(28)20(30)10-13/h1-7,9-11,22,27-32H,8H2,(H,33,34)/t22-/m1/s1","InChIKey":"IXPVUKNJYOWTCT-JOCHJYFZSA-N","Average Mass":492.436,"Monoisotopic Mass":492.10565}
{"CAS":"1315-05-5","Substance Name":"Antimony triselenide","IUPAC Name":"Bicyclo[1.1.1]distibaselenane","Molecular Formula":"Sb2Se3","SMILES":"[Se]1[Sb]2[Se][Sb]1[Se]2","InChI":"InChI=1S/2Sb.3Se","InChIKey":"GNZJTRGEKSBAAS-UHFFFAOYSA-N","Average Mass":480.433,"Monoisotopic Mass":481.55719}
{"CAS":"991-42-4","Substance Name":"Norbormide","IUPAC Name":"5-[Hydroxy(phenyl)(pyridin-2-yl)methyl]-8-[phenyl(pyridin-2-yl)methylidene]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione","Molecular Formula":"C33H25N3O3","SMILES":"OC(C1=CC2C3C(C1C2=C(C1=CC=CC=C1)C1=CC=CC=N1)C(=O)NC3=O)(C1=CC=CC=C1)C1=NC=CC=C1","InChI":"InChI=1/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)","InChIKey":"DNTHHIVFNQZZRD-UHFFFAOYSA-N","Average Mass":511.581,"Monoisotopic Mass":511.18959}
{"CAS":"140-31-8","Substance Name":"1-(2-Aminoethyl)piperazine","IUPAC Name":"2-(Piperazin-1-yl)ethan-1-amine","Molecular Formula":"C6H15N3","SMILES":"NCCN1CCNCC1","InChI":"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2","InChIKey":"IMUDHTPIFIBORV-UHFFFAOYSA-N","Average Mass":129.207,"Monoisotopic Mass":129.1266}
{"CAS":"65995-64-4","Substance Name":"Punicalin","Molecular Formula":"C34H22O22","SMILES":"OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](O)[C@H]1O","InChI":"InChI=1/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/s2","InChIKey":"IQHIEHIKNWLKFB-NSZRJHMLNA-N","Average Mass":782.528,"Monoisotopic Mass":782.06027}
{"CAS":"12798-57-1","Substance Name":"Procyanidin B5","IUPAC Name":"(2R,2'R,3R,3'R,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,6'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol","Molecular Formula":"C30H26O12","SMILES":"O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O","InChI":"InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1","InChIKey":"GMISZFQPFDAPGI-CVJZBMGUSA-N","Average Mass":578.526,"Monoisotopic Mass":578.14243}
{"CAS":"6027-13-0","Substance Name":"Homocysteine","IUPAC Name":"L-Homocysteine","Molecular Formula":"C4H9NO2S","SMILES":"N[C@@H](CCS)C(O)=O","InChI":"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1","InChIKey":"FFFHZYDWPBMWHY-VKHMYHEASA-N","Average Mass":135.18,"Monoisotopic Mass":135.0354}
{"CAS":"16872-09-6","Substance Name":"o-Carborane","IUPAC Name":"Dodecahydro[1,2,3]triborolo[4,5-h][1,2,3,4,5,6,7]heptaboronine","Molecular Formula":"C2H12B10","SMILES":"[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123[H]","InChI":"InChI=1S/C2H12B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H","InChIKey":"PPDYBWGWYRHTPJ-UHFFFAOYSA-N","Average Mass":144.22,"Monoisotopic Mass":146.18695}
{"CAS":"468-10-0","Substance Name":"Morphinan","IUPAC Name":"9alpha,13alpha-Morphinan","Molecular Formula":"C16H21N","SMILES":"C1CC[C@@]23CCN[C@@H](CC4=CC=CC=C24)[C@@H]3C1","InChI":"InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15-,16-/m0/s1","InChIKey":"INAXVFBXDYWQFN-JYJNAYRXSA-N","Average Mass":227.351,"Monoisotopic Mass":227.1674}
{"CAS":"643-12-9","Substance Name":"D-chiro-Inositol"}
{"CAS":"9026-43-1","Substance Name":"Threonine kinase"}
{"CAS":"638-68-6","Substance Name":"Triacontane","IUPAC Name":"Triacontane","Molecular Formula":"C30H62","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3","InChIKey":"JXTPJDDICSTXJX-UHFFFAOYSA-N","Average Mass":422.826,"Monoisotopic Mass":422.48515}
{"CAS":"739-71-9","Substance Name":"Trimipramine","IUPAC Name":"3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine","Molecular Formula":"C20H26N2","SMILES":"CC(CN(C)C)CN1C2=C(CCC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3","InChIKey":"ZSCDBOWYZJWBIY-UHFFFAOYSA-N","Average Mass":294.442,"Monoisotopic Mass":294.2096}
{"CAS":"170969-73-0","Substance Name":"5,7-Dimethyl-2-ethyl-3-[[2′-([butyloxycarbonyl) aminosulfonyl]-5′-(3-methyoxybenzyl)-[1,1′-biphenyl]-4-yl]methyl]-3H-imidazo[4,5-b]pyridine","Molecular Formula":"C36H40N4O5S","SMILES":"CCCCOC(=O)NS(=O)(=O)C1=C(C=C(CC2=CC(OC)=CC=C2)C=C1)C1=CC=C(CN2C(CC)=NC3=C(C)C=C(C)N=C23)C=C1","InChI":"InChI=1S/C36H40N4O5S/c1-6-8-18-45-36(41)39-46(42,43)32-17-14-28(20-27-10-9-11-30(21-27)44-5)22-31(32)29-15-12-26(13-16-29)23-40-33(7-2)38-34-24(3)19-25(4)37-35(34)40/h9-17,19,21-22H,6-8,18,20,23H2,1-5H3,(H,39,41)","InChIKey":"SRCIRAKBWHTYIX-UHFFFAOYSA-N","Average Mass":640.8,"Monoisotopic Mass":640.27194}
{"CAS":"156161-89-6","Substance Name":"BQ 788","IUPAC Name":"Sodium (2R)-2-{[(2S)-2-{[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino}-4,4-dimethylpentanoyl][1-(methoxycarbonyl)-D-tryptophyl]amino}hexanoate","Molecular Formula":"C34H50N5NaO7","SMILES":"[Na+].CCCC[C@@H](N(C(=O)[C@H](N)CC1=CN(C(=O)OC)C2=CC=CC=C12)C(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C([O-])=O","InChI":"InChI=1S/C34H51N5O7.Na/c1-8-9-16-28(31(42)43)39(29(40)25(35)18-23-20-37(33(45)46-7)27-17-11-10-15-24(23)27)30(41)26(19-34(4,5)6)36-32(44)38-21(2)13-12-14-22(38)3;/h10-11,15,17,20-22,25-26,28H,8-9,12-14,16,18-19,35H2,1-7H3,(H,36,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26+,28-;/m1./s1","InChIKey":"JFIJJAJAXSAGIH-IVZJRGRDSA-M","Average Mass":663.792,"Monoisotopic Mass":663.36079}
{"CAS":"122-48-5","Substance Name":"4-(4-Hydroxy-3-methoxyphenyl)-2-butanone","IUPAC Name":"4-(4-Hydroxy-3-methoxyphenyl)butan-2-one","Molecular Formula":"C11H14O3","SMILES":"COC1=CC(CCC(C)=O)=CC=C1O","InChI":"InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3","InChIKey":"OJYLAHXKWMRDGS-UHFFFAOYSA-N","Average Mass":194.23,"Monoisotopic Mass":194.09429}
{"CAS":"96-82-2","Substance Name":"Lactobionic acid","IUPAC Name":"4-O-beta-D-Galactopyranosyl-D-gluconic acid","Molecular Formula":"C12H22O12","SMILES":"OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O","InChI":"InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1","InChIKey":"JYTUSYBCFIZPBE-AMTLMPIISA-N","Average Mass":358.296,"Monoisotopic Mass":358.11113}
{"CAS":"13569-62-5","Substance Name":"Plutonium(III) chloride","Molecular Formula":"Cl3Pu","SMILES":"[Cl-].[Cl-].[Cl-].[Pu]","InChI":"InChI=1S/3ClH.Pu/h3*1H;/p-3","InChIKey":"DSWLJVREUUMRLB-UHFFFAOYSA-K","Average Mass":350.35,"Monoisotopic Mass":348.908}
{"CAS":"100-47-0","Substance Name":"Benzonitrile","IUPAC Name":"Benzonitrile","Molecular Formula":"C7H5N","SMILES":"N#CC1=CC=CC=C1","InChI":"InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H","InChIKey":"JFDZBHWFFUWGJE-UHFFFAOYSA-N","Average Mass":103.124,"Monoisotopic Mass":103.0422}
{"CAS":"7782-91-4","Substance Name":"Molybdic(VI) acid (H2MoO4)","IUPAC Name":"Dihydrogen tetrakis(oxido)molybdate(2-)","Molecular Formula":"H2MoO4","SMILES":"[H+].[H+].O=[Mo--](=O)(=O)=O","InChI":"InChI=1S/Mo.4O/q-2;;;;/p+2","InChIKey":"LYKAEQVYSKEMBJ-UHFFFAOYSA-P","Average Mass":161.96,"Monoisotopic Mass":163.90071}
{"CAS":"9002-68-0","Substance Name":"Follicle stimulating hormone"}
{"CAS":"23255-59-6","Substance Name":"Lunularic acid","IUPAC Name":"2-Hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid","Molecular Formula":"C15H14O4","SMILES":"OC(=O)C1=C(CCC2=CC=C(O)C=C2)C=CC=C1O","InChI":"InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)","InChIKey":"GFSQDOUEUWXRSL-UHFFFAOYSA-N","Average Mass":258.273,"Monoisotopic Mass":258.08921}
{"CAS":"72869-69-3","Substance Name":"Apricot kernel oil"}
{"CAS":"6247-73-0","Substance Name":"3-Methylglutaconyl CoA","IUPAC Name":"(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8,21-trimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-di\nphosphatricos-20-en-23-oic acid (non-preferred name)","Molecular Formula":"C27H42N7O19P3S","SMILES":"CC(CC(O)=O)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1","InChIKey":"GXKSHRDAHFLWPN-BIEWRJSYSA-N","Average Mass":893.64,"Monoisotopic Mass":893.1469}
{"CAS":"98-88-4","Substance Name":"Benzoyl chloride","IUPAC Name":"Benzoyl chloride","Molecular Formula":"C7H5ClO","SMILES":"ClC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H","InChIKey":"PASDCCFISLVPSO-UHFFFAOYSA-N","Average Mass":140.57,"Monoisotopic Mass":140.00289}
{"CAS":"17455-13-9","Substance Name":"18-Crown-6","IUPAC Name":"1,4,7,10,13,16-Hexaoxacyclooctadecane","Molecular Formula":"C12H24O6","SMILES":"C1COCCOCCOCCOCCOCCO1","InChI":"InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2","InChIKey":"XEZNGIUYQVAUSS-UHFFFAOYSA-N","Average Mass":264.318,"Monoisotopic Mass":264.15729}
{"CAS":"6106-07-6","Substance Name":"Sodium L-thyroxine pentahydrate","IUPAC Name":"Sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate--water (1/1/5)","Molecular Formula":"C15H20I4NNaO9","SMILES":"O.O.O.O.O.[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O","InChI":"InChI=1S/C15H11I4NO4.Na.5H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;;;;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;5*1H2/q;+1;;;;;/p-1/t12-;;;;;;/m0....../s1","InChIKey":"JMHCCAYJTTWMCX-QWPJCUCISA-M","Average Mass":888.931,"Monoisotopic Mass":888.72146}
{"CAS":"64241-34-5","Substance Name":"Cadralazine","IUPAC Name":"Ethyl 2-{6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl}hydrazine-1-carboxylate","Molecular Formula":"C12H21N5O3","SMILES":"CCOC(=O)NNC1=CC=C(N=N1)N(CC)CC(C)O","InChI":"InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)","InChIKey":"QLTVVOATEHFXLT-UHFFFAOYSA-N","Average Mass":283.332,"Monoisotopic Mass":283.16444}
{"CAS":"7681-14-3","Substance Name":"Prednisolone tebutate","IUPAC Name":"11beta,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate","Molecular Formula":"C27H38O6","SMILES":"[H][C@@]12CC[C@](O)(C(=O)COC(=O)CC(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1","InChIKey":"HUMXXHTVHHLNRO-KAJVQRHHSA-N","Average Mass":458.595,"Monoisotopic Mass":458.26684}
{"CAS":"NOCAS_1336123","Substance Name":"Lactocillin","Molecular Formula":"C51H45N13O10S7","SMILES":"C\\C=C1/NC(=O)C(NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C2=NC(=CS2)C(=O)NC(C)C(O)=O)C2=CSC(=N2)C(CSC(=O)C2=CNC3=CC=CC=C23)NC(=O)C2CSC(=N2)C(NC(=O)C2=CSC1=N2)C(C)O)C(C)O","InChI":"InChI=1/C51H45N13O10S7/c1-5-26-45-59-33(16-77-45)42(70)64-37(22(4)66)49-61-31(17-80-49)40(68)56-34(19-81-51(74)25-12-52-27-9-7-6-8-23(25)27)47-57-29(13-76-47)38-24(44-58-32(14-75-44)41(69)63-36(21(3)65)43(71)55-26)10-11-28(54-38)46-62-35(18-79-46)48-60-30(15-78-48)39(67)53-20(2)50(72)73/h5-16,18,20-22,31,34,36-37,52,65-66H,17,19H2,1-4H3,(H,53,67)(H,55,71)(H,56,68)(H,63,69)(H,64,70)(H,72,73)/b26-5-","InChIKey":"WTPCCOAKKCTBIB-PLYROHNONA-N","Average Mass":1224.42,"Monoisotopic Mass":1223.14573}
{"CAS":"839712-12-8","Substance Name":"Cariprazine","IUPAC Name":"N'-[(1r,4r)-4-{2-[4-(2,3-Dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl]-N,N-dimethylurea","Molecular Formula":"C21H32Cl2N4O","SMILES":"CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1","InChI":"InChI=1/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-","InChIKey":"KPWSJANDNDDRMB-QAQDUYKDNA-N","Average Mass":427.41,"Monoisotopic Mass":426.19532}
{"CAS":"108-47-4","Substance Name":"2,4-Dimethylpyridine","IUPAC Name":"2,4-Dimethylpyridine","Molecular Formula":"C7H9N","SMILES":"CC1=CC=NC(C)=C1","InChI":"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","InChIKey":"JYYNAJVZFGKDEQ-UHFFFAOYSA-N","Average Mass":107.156,"Monoisotopic Mass":107.0735}
{"CAS":"6226-79-5","Substance Name":"C.I. Acid Red 112, tetrasodium salt","IUPAC Name":"Tetrasodium 3-hydroxy-4-({2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonate","Molecular Formula":"C22H12N4Na4O13S4","SMILES":"[Na+].[Na+].[Na+].[Na+].OC1=C(N=NC2=CC=C(C=C2S([O-])(=O)=O)N=NC2=CC=C(C=C2)S([O-])(=O)=O)C2=C(C=C(C=C2)S([O-])(=O)=O)C=C1S([O-])(=O)=O","InChI":"InChI=1S/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4","InChIKey":"KQHKSGRIBYJYFX-UHFFFAOYSA-J","Average Mass":760.55,"Monoisotopic Mass":759.88745}
{"CAS":"651321-95-8","Substance Name":"3-Phenylglutamic acid 1,5-dimethyl ester hydrochloride (1:1)","IUPAC Name":"Dimethyl 3-phenylglutamate--hydrogen chloride (1/1)","Molecular Formula":"C13H18ClNO4","SMILES":"Cl.COC(=O)CC(C(N)C(=O)OC)C1=CC=CC=C1","InChI":"InChI=1/C13H17NO4.ClH/c1-17-11(15)8-10(12(14)13(16)18-2)9-6-4-3-5-7-9;/h3-7,10,12H,8,14H2,1-2H3;1H","InChIKey":"YYGZEJCVUMTAMY-UHFFFAOYNA-N","Average Mass":287.74,"Monoisotopic Mass":287.09244}
{"CAS":"30516-87-1","Substance Name":"3'-Azido-3'-deoxythymidine","IUPAC Name":"3'-Azido-3'-deoxythymidine","Molecular Formula":"C10H13N5O4","SMILES":"CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O","InChI":"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1","InChIKey":"HBOMLICNUCNMMY-XLPZGREQSA-N","Average Mass":267.245,"Monoisotopic Mass":267.09675}
{"CAS":"17846-68-3","Substance Name":"TRIBUTYLTIN AZIDE","IUPAC Name":"3-(Tributylstannyl)triaza-1,2-dien-2-ium-1-ide","Molecular Formula":"C12H27N3Sn","SMILES":"CCCC[Sn](CCCC)(CCCC)N=[N+]=[N-]","InChI":"InChI=1S/3C4H9.N3.Sn/c3*1-3-4-2;1-3-2;/h3*1,3-4H2,2H3;;/q;;;-1;+1","InChIKey":"JKVRTUCVPZTEQZ-UHFFFAOYSA-N","Average Mass":332.079,"Monoisotopic Mass":333.1227}
{"CAS":"98-11-3","Substance Name":"Benzenesulfonic acid","IUPAC Name":"Benzenesulfonic acid","Molecular Formula":"C6H6O3S","SMILES":"OS(=O)(=O)C1=CC=CC=C1","InChI":"InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)","InChIKey":"SRSXLGNVWSONIS-UHFFFAOYSA-N","Average Mass":158.17,"Monoisotopic Mass":158.00376}
{"CAS":"274-40-8","Substance Name":"Indolizine","IUPAC Name":"Indolizine","Molecular Formula":"C8H7N","SMILES":"C1=CN2C=CC=CC2=C1","InChI":"InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H","InChIKey":"HOBCFUWDNJPFHB-UHFFFAOYSA-N","Average Mass":117.151,"Monoisotopic Mass":117.05785}
{"CAS":"79-54-9","Substance Name":"Levopimaric acid","IUPAC Name":"Abieta-8(14),12-dien-18-oic acid","Molecular Formula":"C20H30O2","SMILES":"CC(C)C1=CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1","InChI":"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1","InChIKey":"RWWVEQKPFPXLGL-ONCXSQPRSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"77-27-0","Substance Name":"Thiamylal","IUPAC Name":"5-(Pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione","Molecular Formula":"C12H18N2O2S","SMILES":"CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O","InChI":"InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)","InChIKey":"XLOMZPUITCYLMJ-UHFFFAOYSA-N","Average Mass":254.35,"Monoisotopic Mass":254.1089}
{"CAS":"56073-10-0","Substance Name":"Brodifacoum","IUPAC Name":"3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C31H23BrO3","SMILES":"OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)OC2=CC=CC=C12","InChI":"InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2","InChIKey":"VEUZZDOCACZPRY-UHFFFAOYSA-N","Average Mass":523.426,"Monoisotopic Mass":522.08306}
{"CAS":"17912-85-5","Substance Name":"Hopeaphenol","Molecular Formula":"C56H42O12","SMILES":"[H][C@]12[C@@H](OC3=CC(O)=CC(=C13)[C@]([H])([C@H](C1=CC=C(O)C=C1)C1=C(O)C=C(O)C=C21)[C@@]1([H])[C@H](C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2[C@@]2([H])[C@@H](OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53-,54-,55+,56+/m1/s1","InChIKey":"YQQUILZPDYJDQJ-KGDQSQJYSA-N","Average Mass":906.94,"Monoisotopic Mass":906.26763}
{"CAS":"150208-44-9","Substance Name":"(8aR)-2-[2-(3,4-Dichlorophenyl)ethyl]octahydropyrrolo[1,2-a]pyrazine","Molecular Formula":"C15H20Cl2N2","SMILES":"[H][C@]12CCCN1CCN(CCC1=CC=C(Cl)C(Cl)=C1)C2","InChI":"InChI=1S/C15H20Cl2N2/c16-14-4-3-12(10-15(14)17)5-7-18-8-9-19-6-1-2-13(19)11-18/h3-4,10,13H,1-2,5-9,11H2/t13-/m1/s1","InChIKey":"IGVDQXLOMXGWKN-CYBMUJFWSA-N","Average Mass":299.24,"Monoisotopic Mass":298.10035}
{"CAS":"17902-23-7","Substance Name":"Tegafur","IUPAC Name":"5-Fluoro-1-(oxolan-2-yl)pyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C8H9FN2O3","SMILES":"FC1=CN(C2CCCO2)C(=O)NC1=O","InChI":"InChI=1/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)","InChIKey":"WFWLQNSHRPWKFK-UHFFFAOYSA-N","Average Mass":200.169,"Monoisotopic Mass":200.05972}
{"CAS":"3155-57-5","Substance Name":"Dihydromethysticin","IUPAC Name":"6-[2-(2H-1,3-Benzodioxol-5-yl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one","Molecular Formula":"C15H16O5","SMILES":"COC1=CC(=O)OC(CCC2=CC3=C(OCO3)C=C2)C1","InChI":"InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3","InChIKey":"RSIWXFIBHXYNFM-UHFFFAOYSA-N","Average Mass":276.288,"Monoisotopic Mass":276.09977}
{"CAS":"592-42-7","Substance Name":"1,5-Hexadiene","IUPAC Name":"Hexa-1,5-diene","Molecular Formula":"C6H10","SMILES":"C=CCCC=C","InChI":"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2","InChIKey":"PYGSKMBEVAICCR-UHFFFAOYSA-N","Average Mass":82.146,"Monoisotopic Mass":82.07825}
{"CAS":"289-95-2","Substance Name":"Pyrimidine","IUPAC Name":"Pyrimidine","Molecular Formula":"C4H4N2","SMILES":"C1=CN=CN=C1","InChI":"InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H","InChIKey":"CZPWVGJYEJSRLH-UHFFFAOYSA-N","Average Mass":80.09,"Monoisotopic Mass":80.03745}
{"CAS":"640-79-9","Substance Name":"Glycochenodeoxycholic acid","Molecular Formula":"C26H43NO5","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCC(O)=O","InChI":"InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1","InChIKey":"GHCZAUBVMUEKKP-GYPHWSFCSA-N","Average Mass":449.632,"Monoisotopic Mass":449.31412}
{"CAS":"501-94-0","Substance Name":"4-Hydroxybenzeneethanol","IUPAC Name":"4-(2-Hydroxyethyl)phenol","Molecular Formula":"C8H10O2","SMILES":"OCCC1=CC=C(O)C=C1","InChI":"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2","InChIKey":"YCCILVSKPBXVIP-UHFFFAOYSA-N","Average Mass":138.166,"Monoisotopic Mass":138.06808}
{"CAS":"NOCAS_1337624","Substance Name":"Black Carbon"}
{"CAS":"5153-67-3","Substance Name":"(E)-beta-Nitrostyrene","IUPAC Name":"[(E)-2-Nitroethenyl]benzene","Molecular Formula":"C8H7NO2","SMILES":"[O-][N+](=O)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+","InChIKey":"PIAOLBVUVDXHHL-VOTSOKGWSA-N","Average Mass":149.149,"Monoisotopic Mass":149.04768}
{"CAS":"13768-86-0","Substance Name":"Selenium trioxide","IUPAC Name":"Trioxo-lambda~6~-selane","Molecular Formula":"O3Se","SMILES":"O=[Se](=O)=O","InChI":"InChI=1S/O3Se/c1-4(2)3","InChIKey":"VFLXBUJKRRJAKY-UHFFFAOYSA-N","Average Mass":126.968,"Monoisotopic Mass":127.90127}
{"CAS":"28387-44-2","Substance Name":"Germacrene A","Molecular Formula":"C15H24","SMILES":"CC(=C)[C@H]1CCC(C)=CCC\\C(C)=C\\C1","InChI":"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6-,14-9+/t15-/m0/s1","InChIKey":"XMRKUJJDDKYUHV-GNVJXCABSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"1210-83-9","Substance Name":"N-Acetylserotonin","IUPAC Name":"N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]acetamide","Molecular Formula":"C12H14N2O2","SMILES":"CC(=O)NCCC1=CNC2=C1C=C(O)C=C2","InChI":"InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)","InChIKey":"MVAWJSIDNICKHF-UHFFFAOYSA-N","Average Mass":218.256,"Monoisotopic Mass":218.10553}
{"CAS":"1263-57-6","Substance Name":"Estra-1(10),2,4-triene-3,17-diyl diundecanoate","IUPAC Name":"17beta-Estra-1(10),2,4-triene-3,17-diyl diundecanoate","Molecular Formula":"C40H64O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)CCCCCCCCCC)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCC","InChI":"InChI=1S/C40H64O4/c1-4-6-8-10-12-14-16-18-20-38(41)43-32-23-25-33-31(30-32)22-24-35-34(33)28-29-40(3)36(35)26-27-37(40)44-39(42)21-19-17-15-13-11-9-7-5-2/h23,25,30,34-37H,4-22,24,26-29H2,1-3H3/t34-,35-,36+,37+,40+/m1/s1","InChIKey":"PWQIMJUJIMPDSQ-OBRFQGJBSA-N","Average Mass":608.948,"Monoisotopic Mass":608.48046}
{"CAS":"548-98-1","Substance Name":"Cholane","IUPAC Name":"Cholane","Molecular Formula":"C24H42","SMILES":"CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1","InChIKey":"QSHQKIURKJITMZ-BRPMRXRMSA-N","Average Mass":330.6,"Monoisotopic Mass":330.32865}
{"CAS":"114088-58-3","Substance Name":"9-((2-Phosphonylmethoxy)ethyl)guanine","IUPAC Name":"{[2-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethoxy]methyl}phosphonic acid","Molecular Formula":"C8H12N5O5P","SMILES":"NC1=NC(=O)C2=C(N1)N(CCOCP(O)(O)=O)C=N2","InChI":"InChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)","InChIKey":"NZVORGQIEFTOQZ-UHFFFAOYSA-N","Average Mass":289.188,"Monoisotopic Mass":289.05761}
{"CAS":"8030-97-5","Substance Name":"Pyroligneous acids"}
{"CAS":"14965-49-2","Substance Name":"Methanamine--hydrogen iodide (1/1)","IUPAC Name":"Methanamine--hydrogen iodide (1/1)","Molecular Formula":"CH6IN","SMILES":"I.CN","InChI":"InChI=1S/CH5N.HI/c1-2;/h2H2,1H3;1H","InChIKey":"LLWRXQXPJMPHLR-UHFFFAOYSA-N","Average Mass":158.97,"Monoisotopic Mass":158.95449}
{"CAS":"290297-26-6","Substance Name":"Netupitant","IUPAC Name":"2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide","Molecular Formula":"C30H32F6N4O","SMILES":"CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1","InChI":"InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3","InChIKey":"WAXQNWCZJDTGBU-UHFFFAOYSA-N","Average Mass":578.603,"Monoisotopic Mass":578.24803}
{"CAS":"914458-20-1","Substance Name":"(1-Hexyl-5-phenyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone","IUPAC Name":"(1-Hexyl-5-phenyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone","Molecular Formula":"C27H27NO","SMILES":"CCCCCCN1C=C(C=C1C1=CC=CC=C1)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C27H27NO/c1-2-3-4-10-18-28-20-23(19-26(28)22-13-6-5-7-14-22)27(29)25-17-11-15-21-12-8-9-16-24(21)25/h5-9,11-17,19-20H,2-4,10,18H2,1H3","InChIKey":"FRMYAMAGHYHNKF-UHFFFAOYSA-N","Average Mass":381.519,"Monoisotopic Mass":381.20926}
{"CAS":"14055-75-5","Substance Name":"Molybdenum(III) iodide","Molecular Formula":"I3Mo","SMILES":"[Mo+3].[I-].[I-].[I-]","InChI":"InChI=1S/3HI.Mo/h3*1H;/q;;;+3/p-3","InChIKey":"MMQODXFIGCNBIM-UHFFFAOYSA-K","Average Mass":476.66,"Monoisotopic Mass":478.61882}
{"CAS":"178918-96-2","Substance Name":"SYBR Green I","IUPAC Name":"2-{[3-(Dimethylamino)propyl](propyl)amino}-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolin-1-ium","Molecular Formula":"C32H37N4S","SMILES":"CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2)C2=CC=CC=C2C(C=C2SC3=CC=CC=C3N2C)=C1","InChI":"InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1","InChIKey":"CGNLCCVKSWNSDG-UHFFFAOYSA-N","Average Mass":509.74,"Monoisotopic Mass":509.27335}
{"CAS":"872045-91-5","Substance Name":"AZD1305","Molecular Formula":"C22H31FN4O4","SMILES":"CC(C)(C)OC(=O)NCCN1CC2CN(CCOC3=C(F)C=C(C=C3)C#N)CC(C1)O2","InChI":"InChI=1/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)","InChIKey":"BLLNYXOLLAVTRF-UHFFFAOYNA-N","Average Mass":434.512,"Monoisotopic Mass":434.23293}
{"CAS":"725676-94-8","Substance Name":"Ethyl(1-(3-fluorophenyl)propan-2-yl)amine","Molecular Formula":"C11H16FN","SMILES":"CCNC(C)CC1=CC(F)=CC=C1","InChI":"InChI=1/C11H16FN/c1-3-13-9(2)7-10-5-4-6-11(12)8-10/h4-6,8-9,13H,3,7H2,1-2H3","InChIKey":"CKPWHLGHHXSVJI-UHFFFAOYNA-N","Average Mass":181.254,"Monoisotopic Mass":181.12668}
{"CAS":"851636-83-4","Substance Name":"Cysmethynil","IUPAC Name":"2-[5-(3-Methylphenyl)-1-octyl-1H-indol-3-yl]acetamide","Molecular Formula":"C25H32N2O","SMILES":"CCCCCCCCN1C=C(CC(N)=O)C2=C1C=CC(=C2)C1=CC=CC(C)=C1","InChI":"InChI=1S/C25H32N2O/c1-3-4-5-6-7-8-14-27-18-22(17-25(26)28)23-16-21(12-13-24(23)27)20-11-9-10-19(2)15-20/h9-13,15-16,18H,3-8,14,17H2,1-2H3,(H2,26,28)","InChIKey":"QIXBOOVPFRZHQQ-UHFFFAOYSA-N","Average Mass":376.544,"Monoisotopic Mass":376.25146}
{"CAS":"34262-84-5","Substance Name":"Mesocarb","IUPAC Name":"N-(Phenylcarbamoyl)-3-(1-phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium-5-aminide","Molecular Formula":"C18H18N4O2","SMILES":"CC(CC1=CC=CC=C1)[N+]1=NOC([N-]C(=O)NC2=CC=CC=C2)=C1","InChI":"InChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23)","InChIKey":"OWFUPROYPKGHMH-UHFFFAOYSA-N","Average Mass":322.368,"Monoisotopic Mass":322.14298}
{"CAS":"106-51-4","Substance Name":"1,4-Benzoquinone","IUPAC Name":"Cyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C6H4O2","SMILES":"O=C1C=CC(=O)C=C1","InChI":"InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H","InChIKey":"AZQWKYJCGOJGHM-UHFFFAOYSA-N","Average Mass":108.096,"Monoisotopic Mass":108.02113}
{"CAS":"120144-90-3","Substance Name":"Methylaluminoxane","Molecular Formula":"(CH3AlO)n","SMILES":"C[Al](-*)O-* |$;;star_e;;star_e$,lp:3:2,Sg:n:1,3,2,0,4::ht|"}
{"CAS":"16568-02-8","Substance Name":"Acetaldehyde methylformylhydrazone","IUPAC Name":"N'-Ethylidene-N-methylformohydrazide","Molecular Formula":"C4H8N2O","SMILES":"CC=NN(C)C=O","InChI":"InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3","InChIKey":"IMAGWKUTFZRWSB-UHFFFAOYSA-N","Average Mass":100.121,"Monoisotopic Mass":100.06366}
{"CAS":"22688-79-5","Substance Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl hexopyranosiduronic acid","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C21H18O13","SMILES":"[H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1","InChIKey":"DUBCCGAQYVUYEU-ZUGPOPFOSA-N","Average Mass":478.362,"Monoisotopic Mass":478.07474}
{"CAS":"313998-81-1","Substance Name":"(5Z,8Z,11Z,14Z)-N-(4-Hydroxy-2-methylphenyl)-5,8,11,14-icosatetraenamide","IUPAC Name":"(5Z,8Z,11Z,14Z)-N-(4-Hydroxy-2-methylphenyl)icosa-5,8,11,14-tetraenamide","Molecular Formula":"C27H39NO2","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NC1=C(C)C=C(O)C=C1","InChI":"InChI=1S/C27H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)28-26-22-21-25(29)23-24(26)2/h7-8,10-11,13-14,16-17,21-23,29H,3-6,9,12,15,18-20H2,1-2H3,(H,28,30)/b8-7-,11-10-,14-13-,17-16-","InChIKey":"WUZWFRWVRHLXHZ-ZKWNWVNESA-N","Average Mass":409.614,"Monoisotopic Mass":409.29808}
{"CAS":"236754-02-2","Substance Name":"(1R,2S,3S,5S)-3-(4-Chlorophenyl)-8-methyl-2-[3-(4-methylphenyl)-5-isoxazolyl]-8-azabicyclo[3.2.1]octane","IUPAC Name":"(1R,2S,3S,5S)-3-(4-Chlorophenyl)-8-methyl-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-8-azabicyclo[3.2.1]octane","Molecular Formula":"C24H25ClN2O","SMILES":"CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C1=CC=C(Cl)C=C1)C1=CC(=NO1)C1=CC=C(C)C=C1","InChI":"InChI=1S/C24H25ClN2O/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19-,20+,22+,24-/m0/s1","InChIKey":"AUXUFNHAVGIVDC-IKJKNFHUSA-N","Average Mass":392.93,"Monoisotopic Mass":392.16554}
{"CAS":"NOCAS_1029954","Substance Name":"Vitisin B","Molecular Formula":"C56H42O12","SMILES":"[H][C@]1(OC2=C(C=C(\\C=C\\C3=C4C(O[C@@]([H])(C5=CC=C(O)C=C5)[C@]4([H])C4=CC(O)=CC(O)=C4)=CC(O)=C3)C=C2)[C@@]1([H])C1=CC2=C(C(O)=C1)[C@@]([H])(C1=CC(O)=CC(O)=C1)[C@@]([H])(O2)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C56H42O12/c57-36-10-4-29(5-11-36)54-49(35-23-45(65)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H/b3-1+/t49-,51-,52-,54+,55+,56+/m1/s1","InChIKey":"SPRFPODGXUUTIB-APEUUSFDSA-N","Average Mass":906.94,"Monoisotopic Mass":906.26763}
{"CAS":"7697-37-2","Substance Name":"Nitric acid","IUPAC Name":"Nitric acid","Molecular Formula":"HNO3","SMILES":"O[N+]([O-])=O","InChI":"InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)","InChIKey":"GRYLNZFGIOXLOG-UHFFFAOYSA-N","Average Mass":63.012,"Monoisotopic Mass":62.99564}
{"CAS":"68038-60-8","Substance Name":"Bacillus amyloliquefaciens"}
{"CAS":"10447-39-9","Substance Name":"Quifenadine","IUPAC Name":"(1-Azabicyclo[2.2.2]octan-3-yl)(diphenyl)methanol","Molecular Formula":"C20H23NO","SMILES":"OC(C1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2","InChIKey":"PZMAHNDJABQWGS-UHFFFAOYSA-N","Average Mass":293.41,"Monoisotopic Mass":293.17796}
{"CAS":"3878-19-1","Substance Name":"Fuberidazole","IUPAC Name":"2-(Furan-2-yl)-1H-benzimidazole","Molecular Formula":"C11H8N2O","SMILES":"N1C2=CC=CC=C2N=C1C1=CC=CO1","InChI":"InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","InChIKey":"UYJUZNLFJAWNEZ-UHFFFAOYSA-N","Average Mass":184.198,"Monoisotopic Mass":184.06366}
{"CAS":"18046-77-0","Substance Name":"(11beta,17beta)-17-Hydroxy-11-methylestr-4-en-3-one","IUPAC Name":"17beta-Hydroxy-11beta-methylestr-4-en-3-one","Molecular Formula":"C19H28O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)C[C@H](C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H28O2/c1-11-10-19(2)16(7-8-17(19)21)15-5-3-12-9-13(20)4-6-14(12)18(11)15/h9,11,14-18,21H,3-8,10H2,1-2H3/t11-,14-,15-,16-,17-,18+,19-/m0/s1","InChIKey":"QCNNHARIRLYUAB-CTPXPINYSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"13520-79-1","Substance Name":"Tungsten fluoride oxide (WF4O)","IUPAC Name":"Tetrafluorido(oxido)tungsten","Molecular Formula":"F4OW","SMILES":"F[W](F)(F)(F)=O","InChI":"InChI=1S/4FH.O.W/h4*1H;;/q;;;;;+4/p-4","InChIKey":"UZQPVNLRTKDHNK-UHFFFAOYSA-J","Average Mass":275.83,"Monoisotopic Mass":275.93946}
{"CAS":"957-75-5","Substance Name":"5-Bromouridine","IUPAC Name":"5-Bromouridine","Molecular Formula":"C9H11BrN2O6","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(Br)C(=O)NC1=O","InChI":"InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1","InChIKey":"AGFIRQJZCNVMCW-UAKXSSHOSA-N","Average Mass":323.099,"Monoisotopic Mass":321.98005}
{"CAS":"141801-26-5","Substance Name":"Endomorphin 2","IUPAC Name":"L-Tyrosyl-L-prolyl-L-phenylalanyl-L-phenylalaninamide","Molecular Formula":"C32H37N5O5","SMILES":"N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","InChI":"InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1","InChIKey":"XIJHWXXXIMEHKW-LJWNLINESA-N","Average Mass":571.678,"Monoisotopic Mass":571.27947}
{"CAS":"110267-81-7","Substance Name":"Amrubicin","IUPAC Name":"3-Acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2-deoxypentopyranoside","Molecular Formula":"C25H25NO9","SMILES":"CC(=O)C1(N)CC(OC2CC(O)C(O)CO2)C2=C(C1)C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O","InChI":"InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3","InChIKey":"VJZITPJGSQKZMX-UHFFFAOYSA-N","Average Mass":483.473,"Monoisotopic Mass":483.15293}
{"CAS":"161715-21-5","Substance Name":"Tebipenem","IUPAC Name":"(4R,5S,6S)-3-{[1-(4,5-Dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid ","Molecular Formula":"C16H21N3O4S2","SMILES":"C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3CN(C3)C3=NCCS3)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1","InChIKey":"GXXLUDOKHXEFBQ-YJFSRANCSA-N","Average Mass":383.48,"Monoisotopic Mass":383.09735}
{"CAS":"2294-61-3","Substance Name":"Ichthyothereol","Molecular Formula":"C12H14O2","SMILES":"CC#CC#C\\C=C\\[C@@H]1OCCC[C@H]1O","InChI":"InChI=1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1","InChIKey":"DTZGSVQZSHOFEV-FIRGKKCLSA-N","Average Mass":190.242,"Monoisotopic Mass":190.09938}
{"CAS":"110883-46-0","Substance Name":"Giracodazole","IUPAC Name":"(1S,2S)-3-Amino-1-(2-amino-1H-imidazol-5-yl)-2-chloropropan-1-ol","Molecular Formula":"C6H11ClN4O","SMILES":"NC[C@H](Cl)[C@@H](O)C1=CN=C(N)N1","InChI":"InChI=1S/C6H11ClN4O/c7-3(1-8)5(12)4-2-10-6(9)11-4/h2-3,5,12H,1,8H2,(H3,9,10,11)/t3-,5+/m0/s1","InChIKey":"YILCGOCHVFQMTC-WVZVXSGGSA-N","Average Mass":190.63,"Monoisotopic Mass":190.06214}
{"CAS":"325715-02-4","Substance Name":"Indiplon","IUPAC Name":"N-Methyl-N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide","Molecular Formula":"C20H16N4O2S","SMILES":"CN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C(=O)C1=CC=CS1","InChI":"InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3","InChIKey":"CBIAWPMZSFFRGN-UHFFFAOYSA-N","Average Mass":376.43,"Monoisotopic Mass":376.0994}
{"CAS":"15590-23-5","Substance Name":"Sodium methylsulfinylmethylide","IUPAC Name":"Sodium (methanesulfinyl)methanide","Molecular Formula":"C2H5NaOS","SMILES":"[Na+].CS([CH2-])=O","InChI":"InChI=1S/C2H5OS.Na/c1-4(2)3;/h1H2,2H3;/q-1;+1","InChIKey":"CWXOAQXKPAENDI-UHFFFAOYSA-N","Average Mass":100.11,"Monoisotopic Mass":99.99588}
{"CAS":"99-34-3","Substance Name":"3,5-Dinitrobenzoic acid","IUPAC Name":"3,5-Dinitrobenzoic acid","Molecular Formula":"C7H4N2O6","SMILES":"OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)","InChIKey":"VYWYYJYRVSBHJQ-UHFFFAOYSA-N","Average Mass":212.117,"Monoisotopic Mass":212.00694}
{"CAS":"79787-43-2","Substance Name":"3-Hydroxyphencyclidine","IUPAC Name":"3-[1-(Piperidin-1-yl)cyclohexyl]phenol","Molecular Formula":"C17H25NO","SMILES":"OC1=CC=CC(=C1)C1(CCCCC1)N1CCCCC1","InChI":"InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2","InChIKey":"AMSXTZUCNOKUEN-UHFFFAOYSA-N","Average Mass":259.393,"Monoisotopic Mass":259.19361}
{"CAS":"578-95-0","Substance Name":"9(10H)-Acridinone","IUPAC Name":"Acridin-9(10H)-one","Molecular Formula":"C13H9NO","SMILES":"O=C1C2=CC=CC=C2NC2=CC=CC=C12","InChI":"InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)","InChIKey":"FZEYVTFCMJSGMP-UHFFFAOYSA-N","Average Mass":195.221,"Monoisotopic Mass":195.06841}
{"CAS":"56038-13-2","Substance Name":"Sucralose","IUPAC Name":"1,6-Dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside","Molecular Formula":"C12H19Cl3O8","SMILES":"OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl","InChI":"InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1","InChIKey":"BAQAVOSOZGMPRM-QBMZZYIRSA-N","Average Mass":397.63,"Monoisotopic Mass":396.01455}
{"CAS":"846-48-0","Substance Name":"Boldenone","IUPAC Name":"17beta-Hydroxyandrosta-1,4-dien-3-one","Molecular Formula":"C19H26O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"RSIHSRDYCUFFLA-DYKIIFRCSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"7732-18-5","Substance Name":"Water","IUPAC Name":"Water","Molecular Formula":"H2O","SMILES":"O","InChI":"InChI=1S/H2O/h1H2","InChIKey":"XLYOFNOQVPJJNP-UHFFFAOYSA-N","Average Mass":18.015,"Monoisotopic Mass":18.01056}
{"CAS":"131575-03-6","Substance Name":"3-Hydroxy-14-methoxy-5,17-dimethyl-4,5-epoxymorphinan-6-one","IUPAC Name":"3-Hydroxy-14-methoxy-5beta,17-dimethyl-4,5-epoxymorphinan-6-one","Molecular Formula":"C19H23NO4","SMILES":"[H][C@@]12CC3=C4C(O[C@@]5(C)C(=O)CC[C@]1(OC)[C@@]45CCN2C)=C(O)C=C3","InChI":"InChI=1S/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13-,17+,18+,19-/m1/s1","InChIKey":"DENICFHULARDRG-WEZQJLTASA-N","Average Mass":329.396,"Monoisotopic Mass":329.16271}
{"CAS":"142-28-9","Substance Name":"1,3-Dichloropropane","IUPAC Name":"1,3-Dichloropropane","Molecular Formula":"C3H6Cl2","SMILES":"ClCCCCl","InChI":"InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2","InChIKey":"YHRUOJUYPBUZOS-UHFFFAOYSA-N","Average Mass":112.98,"Monoisotopic Mass":111.98466}
{"CAS":"12125-22-3","Substance Name":"Palladium sulfide (PdS)","IUPAC Name":"(Sulfido)palladium","Molecular Formula":"PdS","SMILES":"S=[Pd]","InChI":"InChI=1S/Pd.S","InChIKey":"NRUVOKMCGYWODZ-UHFFFAOYSA-N","Average Mass":138.48,"Monoisotopic Mass":137.87555}
{"CAS":"874631-37-5","Substance Name":"6-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-6-methyl-1-(morpholin-4-yl)heptan-1-oneethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-6-methyl-1-(4-morpholinyl)-1-heptanone","Molecular Formula":"C28H41NO4","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCC(=O)N1CCOCC1","InChI":"InChI=1S/C28H41NO4/c1-19-9-10-22-21(16-19)26-23(30)17-20(18-24(26)33-28(22,4)5)27(2,3)11-7-6-8-25(31)29-12-14-32-15-13-29/h9,17-18,21-22,30H,6-8,10-16H2,1-5H3/t21-,22-/m1/s1","InChIKey":"ASKNFEPPYVJXIA-FGZHOGPDSA-N","Average Mass":455.639,"Monoisotopic Mass":455.30356}
{"CAS":"737789-87-6","Substance Name":"TAK 385","IUPAC Name":"N-(4-{1-[(2,6-Difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl}phenyl)-N'-methoxyurea","Molecular Formula":"C29H27F2N7O5S","SMILES":"CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)C)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=NN=C(OC)C=C1","InChI":"InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)","InChIKey":"AOMXMOCNKJTRQP-UHFFFAOYSA-N","Average Mass":623.64,"Monoisotopic Mass":623.17624}
{"CAS":"73891-84-6","Substance Name":"7-Carboxymethylguanine","IUPAC Name":"(2-Amino-6-oxo-3,6-dihydro-7H-purin-7-yl)acetic acid","Molecular Formula":"C7H7N5O3","SMILES":"NC1=NC(=O)C2=C(N1)N=CN2CC(O)=O","InChI":"InChI=1S/C7H7N5O3/c8-7-10-5-4(6(15)11-7)12(2-9-5)1-3(13)14/h2H,1H2,(H,13,14)(H3,8,10,11,15)","InChIKey":"DUXOREVYDYHYSJ-UHFFFAOYSA-N","Average Mass":209.165,"Monoisotopic Mass":209.05489}
{"CAS":"135575-42-7","Substance Name":"Pneumocandin B(0)","Molecular Formula":"C50H80N8O17","SMILES":"CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O","InChI":"InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38+,39-,40-,41-,42-,43-,46+/m0/s1","InChIKey":"DQXPFAADCTZLNL-QMPCFUEBSA-N","Average Mass":1065.229,"Monoisotopic Mass":1064.56414}
{"CAS":"79-62-9","Substance Name":"Dihydrolanosterol","IUPAC Name":"Lanost-8-en-3beta-ol","Molecular Formula":"C30H52O","SMILES":"[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1","InChIKey":"MBZYKEVPFYHDOH-BQNIITSRSA-N","Average Mass":428.745,"Monoisotopic Mass":428.40182}
{"CAS":"67889-72-9","Substance Name":"Acetaminophen mixture with codeine phosphate","Molecular Formula":"C26H33N2O9P","SMILES":"OP(O)(O)=O.CC(=O)NC1=CC=C(O)C=C1.[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)C(C4)[C@]1([H])C=C[C@@H]2O","InChI":"InChI=1S/C18H21NO3.C8H9NO2.H3O4P/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-6(10)9-7-2-4-8(11)5-3-7;1-5(2,3)4/h3-6,11-13,17,20H,7-9H2,1-2H3;2-5,11H,1H3,(H,9,10);(H3,1,2,3,4)/t11-,12?,13-,17-,18-;;/m0../s1","InChIKey":"ZCZQDTUCMRSEAS-DHDLBFDBSA-N","Average Mass":548.529,"Monoisotopic Mass":548.19237}
{"CAS":"115066-14-3","Substance Name":"6-Cyano-7-nitroquinoxaline-2,3-dioneCNQX","IUPAC Name":"7-Nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile","Molecular Formula":"C9H4N4O4","SMILES":"[O-][N+](=O)C1=CC2=C(NC(=O)C(=O)N2)C=C1C#N","InChI":"InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)","InChIKey":"RPXVIAFEQBNEAX-UHFFFAOYSA-N","Average Mass":232.155,"Monoisotopic Mass":232.02326}
{"CAS":"595-33-5","Substance Name":"Megestrol acetate","IUPAC Name":"6-Methyl-3,20-dioxopregna-4,6-dien-17-yl acetate","Molecular Formula":"C24H32O4","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1","InChIKey":"RQZAXGRLVPAYTJ-GQFGMJRRSA-N","Average Mass":384.516,"Monoisotopic Mass":384.23006}
{"CAS":"143-62-4","Substance Name":"Digitoxigenin","IUPAC Name":"3beta,14-Dihydroxy-5beta-card-20(22)-enolide","Molecular Formula":"C23H34O4","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1","InChI":"InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1","InChIKey":"XZTUSOXSLKTKJQ-CESUGQOBSA-N","Average Mass":374.521,"Monoisotopic Mass":374.24571}
{"CAS":"6082-44-6","Substance Name":"Dactylifric acid","Molecular Formula":"C16H16O8","SMILES":"O[C@H]1CC(=C[C@H](OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O","InChI":"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/t12-,13-,15+/m0/s1","InChIKey":"MRDAXWGGWWDUKL-KCQAQPDRSA-N","Average Mass":336.296,"Monoisotopic Mass":336.08452}
{"CAS":"1069-54-1","Substance Name":"Bis(1,2-dimethylpropyl)borane","IUPAC Name":"Bis(3-methylbutan-2-yl)borane","Molecular Formula":"C10H23B","SMILES":"CC(C)C(C)BC(C)C(C)C","InChI":"InChI=1/C10H23B/c1-7(2)9(5)11-10(6)8(3)4/h7-11H,1-6H3","InChIKey":"HXJFQNUWPUICNY-UHFFFAOYNA-N","Average Mass":154.1,"Monoisotopic Mass":154.18928}
{"CAS":"71550-12-4","Substance Name":"Poly(allylamine hydrochloride)"}
{"CAS":"563-80-4","Substance Name":"3-Methyl-2-butanone","IUPAC Name":"3-Methylbutan-2-one","Molecular Formula":"C5H10O","SMILES":"CC(C)C(C)=O","InChI":"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3","InChIKey":"SYBYTAAJFKOIEJ-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"498-59-9","Substance Name":"Djenkolic acid","IUPAC Name":"(2R,2'R)-3,3'-[Methylenebis(sulfanediyl)]bis(2-aminopropanoic acid) (non-preferred name)","Molecular Formula":"C7H14N2O4S2","SMILES":"N[C@@H](CSCSC[C@H](N)C(O)=O)C(O)=O","InChI":"InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1","InChIKey":"JMQMNWIBUCGUDO-WHFBIAKZSA-N","Average Mass":254.32,"Monoisotopic Mass":254.0395}
{"CAS":"53-85-0","Substance Name":"Dichlororibofuranosylbenzimidazole","IUPAC Name":"5,6-Dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole","Molecular Formula":"C12H12Cl2N2O4","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=CC(Cl)=C(Cl)C=C12","InChI":"InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1","InChIKey":"XHSQDZXAVJRBMX-DDHJBXDOSA-N","Average Mass":319.14,"Monoisotopic Mass":318.01741}
{"CAS":"12569-38-9","Substance Name":"Calcium glubionate","IUPAC Name":"(4-O-beta-D-Galactopyranosyl-D-gluconato-kappaO~1~)(D-gluconato-kappaO~1~)calcium--water (1/1)","Molecular Formula":"C18H34CaO20","SMILES":"O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO","InChI":"InChI=1S/C12H22O12.C6H12O7.Ca.H2O/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;;/m11../s1","InChIKey":"OKRXSXDSNLJCRS-NLOQLBMISA-L","Average Mass":610.528,"Monoisotopic Mass":610.12693}
{"CAS":"1317-42-6","Substance Name":"Cobalt monosulfide","IUPAC Name":"(Sulfido)cobalt","Molecular Formula":"CoS","SMILES":"S=[Co]","InChI":"InChI=1S/Co.S","InChIKey":"VRRFSFYSLSPWQY-UHFFFAOYSA-N","Average Mass":90.99,"Monoisotopic Mass":90.90526}
{"CAS":"140-29-4","Substance Name":"Benzyl cyanide","IUPAC Name":"Phenylacetonitrile","Molecular Formula":"C8H7N","SMILES":"N#CCC1=CC=CC=C1","InChI":"InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2","InChIKey":"SUSQOBVLVYHIEX-UHFFFAOYSA-N","Average Mass":117.151,"Monoisotopic Mass":117.05785}
{"CAS":"565-59-3","Substance Name":"Pentane, 2,3-dimethyl-","IUPAC Name":"2,3-Dimethylpentane","Molecular Formula":"C7H16","SMILES":"CCC(C)C(C)C","InChI":"InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3","InChIKey":"WGECXQBGLLYSFP-UHFFFAOYSA-N","Average Mass":100.205,"Monoisotopic Mass":100.1252}
{"CAS":"95-44-3","Substance Name":"L-Threose","IUPAC Name":"(2R,3S)-2,3,4-Trihydroxybutanal","Molecular Formula":"C4H8O4","SMILES":"OC[C@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","InChIKey":"YTBSYETUWUMLBZ-IMJSIDKUSA-N","Average Mass":120.104,"Monoisotopic Mass":120.04226}
{"CAS":"13497-91-1","Substance Name":"Disphosphorus tetrachloride","IUPAC Name":"Tetrachlorodiphosphane","Molecular Formula":"Cl4P2","SMILES":"ClP(Cl)P(Cl)Cl","InChI":"InChI=1S/Cl4P2/c1-5(2)6(3)4","InChIKey":"SWRNIYAQKATHDJ-UHFFFAOYSA-N","Average Mass":203.75,"Monoisotopic Mass":201.82294}
{"CAS":"1586-73-8","Substance Name":"Silanamine, 1,1,1-trimethyl-N,N-bis(trimethylsilyl)-","IUPAC Name":"1,1,1-Trimethyl-N,N-bis(trimethylsilyl)silanamine","Molecular Formula":"C9H27NSi3","SMILES":"C[Si](C)(C)N([Si](C)(C)C)[Si](C)(C)C","InChI":"InChI=1S/C9H27NSi3/c1-11(2,3)10(12(4,5)6)13(7,8)9/h1-9H3","InChIKey":"PEGHITPVRNZWSI-UHFFFAOYSA-N","Average Mass":233.577,"Monoisotopic Mass":233.14513}
{"CAS":"150-39-0","Substance Name":"(2-Hydroxyethyl)ethylenediaminetriacetic acid","IUPAC Name":"N-{2-[Bis(carboxymethyl)amino]ethyl}-N-(2-hydroxyethyl)glycine","Molecular Formula":"C10H18N2O7","SMILES":"OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O","InChI":"InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)","InChIKey":"URDCARMUOSMFFI-UHFFFAOYSA-N","Average Mass":278.261,"Monoisotopic Mass":278.1114}
{"CAS":"1531-12-0","Substance Name":"Norlevorphanol","IUPAC Name":"9alpha-Morphinan-3-ol","Molecular Formula":"C16H21NO","SMILES":"[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13[H])CCN2","InChI":"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1","InChIKey":"IYNWSQDZXMGGGI-NUEKZKHPSA-N","Average Mass":243.35,"Monoisotopic Mass":243.16231}
{"CAS":"1110813-31-4","Substance Name":"Dacomitinib","IUPAC Name":"(2E)-N-[4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide","Molecular Formula":"C24H25ClFN5O2","SMILES":"COC1=C(NC(=O)\\C=C\\CN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1","InChI":"InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+","InChIKey":"LVXJQMNHJWSHET-AATRIKPKSA-N","Average Mass":469.95,"Monoisotopic Mass":469.16808}
{"CAS":"62499-27-8","Substance Name":"Gastrodin","IUPAC Name":"4-(Hydroxymethyl)phenyl beta-D-glucopyranoside","Molecular Formula":"C13H18O7","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C(CO)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1","InChIKey":"PUQSUZTXKPLAPR-UJPOAAIJSA-N","Average Mass":286.28,"Monoisotopic Mass":286.10525}
{"CAS":"17487-74-0","Substance Name":"1′,3′,3′,7-Tetramethylspiro[2H-1-benzopyran-2,2′-indoline]","Molecular Formula":"C20H21NO","SMILES":"CN1C2=CC=CC=C2C(C)(C)C11OC2=CC(C)=CC=C2C=C1","InChI":"InChI=1/C20H21NO/c1-14-9-10-15-11-12-20(22-18(15)13-14)19(2,3)16-7-5-6-8-17(16)21(20)4/h5-13H,1-4H3","InChIKey":"ACKZHSXKHSMTCV-UHFFFAOYNA-N","Average Mass":291.394,"Monoisotopic Mass":291.16231}
{"CAS":"30843-56-2","Substance Name":"Ro 7-9749","IUPAC Name":"5-(2-Fluorophenyl)-7-iodo-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H10FIN2O","SMILES":"FC1=CC=CC=C1C1=NCC(=O)NC2=C1C=C(I)C=C2","InChI":"InChI=1S/C15H10FIN2O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8H2,(H,19,20)","InChIKey":"UBSKLVILVGEEON-UHFFFAOYSA-N","Average Mass":380.161,"Monoisotopic Mass":379.98219}
{"CAS":"521-40-4","Substance Name":"Narcotoline","IUPAC Name":"(3S)-3-[(5R)-4-Hydroxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-2-benzofuran-1(3H)-one","Molecular Formula":"C21H21NO7","SMILES":"COC1=C(OC)C2=C(C=C1)[C@H](OC2=O)[C@@H]1N(C)CCC2=CC3=C(OCO3)C(O)=C12","InChI":"InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1","InChIKey":"LMGZCSKYOKDBES-AEFFLSMTSA-N","Average Mass":399.399,"Monoisotopic Mass":399.1318}
{"CAS":"85-44-9","Substance Name":"Phthalic anhydride","IUPAC Name":"2-Benzofuran-1,3-dione","Molecular Formula":"C8H4O3","SMILES":"O=C1OC(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","InChIKey":"LGRFSURHDFAFJT-UHFFFAOYSA-N","Average Mass":148.117,"Monoisotopic Mass":148.01604}
{"CAS":"26048-05-5","Substance Name":"Beauvericin","IUPAC Name":"(3S,6R,9S,12R,15S,18R)-3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone","Molecular Formula":"C45H57N3O9","SMILES":"[H][C@@]1(OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C)C(C)C","InChI":"InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1","InChIKey":"GYSCAQFHASJXRS-FFCOJMSVSA-N","Average Mass":783.963,"Monoisotopic Mass":783.40948}
{"CAS":"25524-95-2","Substance Name":"Tetrahydro-6-(2Z)-2-penten-1-yl-2H-pyran-2-one","IUPAC Name":"6-[(2Z)-Pent-2-en-1-yl]oxan-2-one","Molecular Formula":"C10H16O2","SMILES":"CC\\C=C/CC1CCCC(=O)O1","InChI":"InChI=1/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-","InChIKey":"XPPALVZZCMPTIV-ARJAWSKDSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"2235-90-7","Substance Name":"Etryptamine","IUPAC Name":"1-(1H-Indol-3-yl)butan-2-amine","Molecular Formula":"C12H16N2","SMILES":"CCC(N)CC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3","InChIKey":"ZXUMUPVQYAFTLF-UHFFFAOYSA-N","Average Mass":188.274,"Monoisotopic Mass":188.13135}
{"CAS":"49863-47-0","Substance Name":"Antibiotic G 418","IUPAC Name":"(1R,2S,3S,4R,6S)-4,6-Diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranoside","Molecular Formula":"C20H40N4O10","SMILES":"CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O","InChI":"InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1","InChIKey":"BRZYSWJRSDMWLG-DJWUNRQOSA-N","Average Mass":496.558,"Monoisotopic Mass":496.27444}
{"CAS":"141632-15-7","Substance Name":"Caffeic aldehyde","Molecular Formula":"C9H8O3","SMILES":"OC1=C(O)C=C(\\C=C\\C=O)C=C1","InChI":"InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+","InChIKey":"AXMVYSVVTMKQSL-OWOJBTEDSA-N","Average Mass":164.16,"Monoisotopic Mass":164.04734}
{"CAS":"60311-02-6","Substance Name":"1H,5H,11H,15H-Xantheno(2,3,4-ij:5,6,7-i'j')diquinolizin-18-ium, 9-(2,4-disulfophenyl)-2,3,6,7,12,13,16,17-octahydro-, inner salt","IUPAC Name":"2-(2,3,6,7,12,13,16,17-Octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]pyrido[1'',2'',3'':1',8']quinolino[6',5':5,6]pyrano[2,3-f]quinolin-18-ium-9-yl)-5-sulfobenzene-1-sulfonate","Molecular Formula":"C31H30N2O7S2","SMILES":"OS(=O)(=O)C1=CC(=C(C=C1)C1=C2C=C3CCCN4CCCC(C2=[O+]C2=C1C=C1CCCN5CCCC2=C15)=C34)S([O-])(=O)=O","InChI":"InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)","InChIKey":"COIVODZMVVUETJ-UHFFFAOYSA-N","Average Mass":606.71,"Monoisotopic Mass":606.14944}
{"CAS":"16662-47-8","Substance Name":"Gallopamil","IUPAC Name":"5-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile","Molecular Formula":"C28H40N2O5","SMILES":"COC1=CC(=CC(OC)=C1OC)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C","InChI":"InChI=1/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3","InChIKey":"XQLWNAFCTODIRK-UHFFFAOYSA-N","Average Mass":484.637,"Monoisotopic Mass":484.29372}
{"CAS":"10476-86-5","Substance Name":"Strontium diiodide","IUPAC Name":"Strontium diiodide","Molecular Formula":"I2Sr","SMILES":"[Sr++].[I-].[I-]","InChI":"InChI=1S/2HI.Sr/h2*1H;/q;;+2/p-2","InChIKey":"KRIJWFBRWPCESA-UHFFFAOYSA-L","Average Mass":341.43,"Monoisotopic Mass":341.71455}
{"CAS":"121-43-7","Substance Name":"Trimethyl borate","IUPAC Name":"Trimethyl borate","Molecular Formula":"C3H9BO3","SMILES":"COB(OC)OC","InChI":"InChI=1S/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3","InChIKey":"WRECIMRULFAWHA-UHFFFAOYSA-N","Average Mass":103.91,"Monoisotopic Mass":104.06447}
{"CAS":"78216-32-7","Substance Name":"(1S-cis)-4-[3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-Benzenediol","IUPAC Name":"(1'S,2'R)-5'-Methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol","Molecular Formula":"C21H30O2","SMILES":"CCCCCC1=CC(O)=CC(O)=C1[C@H]1C=C(C)CC[C@H]1C(C)=C","InChI":"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19-/m0/s1","InChIKey":"YWEZXUNAYVCODW-OALUTQOASA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"63039-90-7","Substance Name":"4-Piperidinol, 3-ethyl-1-methyl-4-phenyl-, propionate, hydrochloride","IUPAC Name":"3-Ethyl-1-methyl-4-phenylpiperidin-4-yl propanoate--hydrogen chloride (1/1)","Molecular Formula":"C17H26ClNO2","SMILES":"Cl.CCC1CN(C)CCC1(OC(=O)CC)C1=CC=CC=C1","InChI":"InChI=1/C17H25NO2.ClH/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15;/h6-10,14H,4-5,11-13H2,1-3H3;1H","InChIKey":"MHZBPWPPBRJQTI-UHFFFAOYSA-N","Average Mass":311.85,"Monoisotopic Mass":311.16521}
{"CAS":"25853-85-4","Substance Name":"Polyethylene naphthalate"}
{"CAS":"25765-47-3","Substance Name":"1,3-Benzenedicarbonyl dichloride, polymer with 1,3-benzenediamine"}
{"CAS":"3968-19-2","Substance Name":"(R)-Reticuline","IUPAC Name":"(1R)-1-[(3-Hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol","Molecular Formula":"C19H23NO4","SMILES":"COC1=C(O)C=C(C[C@H]2N(C)CCC3=CC(OC)=C(O)C=C23)C=C1","InChI":"InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1","InChIKey":"BHLYRWXGMIUIHG-OAHLLOKOSA-N","Average Mass":329.396,"Monoisotopic Mass":329.16271}
{"CAS":"100-40-3","Substance Name":"4-Vinylcyclohexene","IUPAC Name":"4-Ethenylcyclohex-1-ene","Molecular Formula":"C8H12","SMILES":"C=CC1CCC=CC1","InChI":"InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2","InChIKey":"BBDKZWKEPDTENS-UHFFFAOYSA-N","Average Mass":108.184,"Monoisotopic Mass":108.0939}
{"CAS":"465-16-7","Substance Name":"Oleandrin","IUPAC Name":"16beta-(Acetyloxy)-3beta-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-hydroxy-5beta,8alpha,9beta-card-20(22)-enolide","Molecular Formula":"C32H48O9","SMILES":"[H][C@@]1(C[C@H](OC)[C@@H](O)[C@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@@]3([H])[C@@]2([H])CC[C@]2(C)[C@H]([C@H](C[C@]32O)OC(C)=O)C2=CC(=O)OC2)C1","InChI":"InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22+,23-,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1","InChIKey":"JLPDBLFIVFSOCC-WBDODDFWSA-N","Average Mass":576.727,"Monoisotopic Mass":576.32983}
{"CAS":"3711-50-0","Substance Name":"O,S-Dimethyl phosphorochloridothioate","IUPAC Name":"O,S-Dimethyl phosphorochloridothioate","Molecular Formula":"C2H6ClO2PS","SMILES":"COP(Cl)(=O)SC","InChI":"InChI=1/C2H6ClO2PS/c1-5-6(3,4)7-2/h1-2H3","InChIKey":"NBAUXRCSDWYKRP-UHFFFAOYNA-N","Average Mass":160.55,"Monoisotopic Mass":159.95147}
{"CAS":"7681-38-1","Substance Name":"Sodium hydrogen sulfate","IUPAC Name":"Sodium hydrogen sulfate","Molecular Formula":"HNaO4S","SMILES":"[Na+].OS([O-])(=O)=O","InChI":"InChI=1S/Na.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1","InChIKey":"WBHQBSYUUJJSRZ-UHFFFAOYSA-M","Average Mass":120.05,"Monoisotopic Mass":119.94932}
{"CAS":"524684-52-4","Substance Name":"Prinaberel","Molecular Formula":"C15H10FNO3","SMILES":"OC1=CC(C=C)=C2OC(=NC2=C1)C1=CC=C(O)C(F)=C1","InChI":"InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2","InChIKey":"MQIMZDXIAHJKQP-UHFFFAOYSA-N","Average Mass":271.247,"Monoisotopic Mass":271.06447}
{"CAS":"2385-81-1","Substance Name":"Ethyl 1-{2-[(oxolan-2-yl)methoxy]ethyl}-4-phenylpiperidine-4-carboxylate","IUPAC Name":"Ethyl 1-{2-[(oxolan-2-yl)methoxy]ethyl}-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C21H31NO4","SMILES":"CCOC(=O)C1(CCN(CCOCC2CCCO2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3","InChIKey":"NNCOZXNZFLUYGG-UHFFFAOYSA-N","Average Mass":361.482,"Monoisotopic Mass":361.22531}
{"CAS":"5072-26-4","Substance Name":"Buthionine sulfoximine","IUPAC Name":"2-Amino-4-[S-(butane-1-)sulfonimidoyl]butanoic acid","Molecular Formula":"C8H18N2O3S","SMILES":"CCCCS(=N)(=O)CCC(N)C(O)=O","InChI":"InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)","InChIKey":"KJQFBVYMGADDTQ-UHFFFAOYSA-N","Average Mass":222.3,"Monoisotopic Mass":222.10381}
{"CAS":"126-19-2","Substance Name":"Sarsagenin","IUPAC Name":"(25S)-5beta-Spirostan-3beta-ol","Molecular Formula":"C27H44O3","SMILES":"[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2","InChI":"InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1","InChIKey":"GMBQZIIUCVWOCD-WWASVFFGSA-N","Average Mass":416.646,"Monoisotopic Mass":416.32905}
{"CAS":"13446-10-1","Substance Name":"Ammonium permanganate","Molecular Formula":"H4MnNO4","SMILES":"[NH4+].[O-][Mn](=O)(=O)=O","InChI":"InChI=1S/Mn.H3N.4O/h;1H3;;;;/q;;;;;-1/p+1","InChIKey":"PASCZIGWJWZUOV-UHFFFAOYSA-O","Average Mass":136.973,"Monoisotopic Mass":136.95208}
{"CAS":"471-53-4","Substance Name":"Glycyrrhetinic acid","IUPAC Name":"3beta-Hydroxy-11-oxoolean-12-en-30-oic acid","Molecular Formula":"C30H46O4","SMILES":"[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O","InChI":"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1","InChIKey":"MPDGHEJMBKOTSU-YKLVYJNSSA-N","Average Mass":470.694,"Monoisotopic Mass":470.33961}
{"CAS":"111188-56-8","Substance Name":"6-O-alpha-D-Galactopyranosyl-D-fructofuranose","Molecular Formula":"C12H22O11","SMILES":"[H][C@]1(CO[C@@]2([H])O[C@]([H])(CO)[C@H](O)[C@H](O)[C@H]2O)OC(O)(CO)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11+,12?/m1/s1","InChIKey":"PVXPPJIGRGXGCY-XIOYNQKVSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"36875-25-9","Substance Name":"Dimethyl pimelimidate","IUPAC Name":"Dimethyl heptanediimidate","Molecular Formula":"C9H18N2O2","SMILES":"COC(=N)CCCCCC(=N)OC","InChI":"InChI=1S/C9H18N2O2/c1-12-8(10)6-4-3-5-7-9(11)13-2/h10-11H,3-7H2,1-2H3","InChIKey":"LRPQMNYCTSPGCX-UHFFFAOYSA-N","Average Mass":186.255,"Monoisotopic Mass":186.13683}
{"CAS":"59708-52-0","Substance Name":"Carfentanil","IUPAC Name":"Methyl 1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate","Molecular Formula":"C24H30N2O3","SMILES":"CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C(=O)OC","InChI":"InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3","InChIKey":"YDSDEBIZUNNPOB-UHFFFAOYSA-N","Average Mass":394.515,"Monoisotopic Mass":394.22564}
{"CAS":"25394-57-4","Substance Name":"(E,Z,E)-N-(2-Methylpropyl)-2,6,8-decatrienamide","IUPAC Name":"(2E,6Z,8E)-N-(2-Methylpropyl)deca-2,6,8-trienamide","Molecular Formula":"C14H23NO","SMILES":"C\\C=C\\C=C/CC\\C=C\\C(=O)NCC(C)C","InChI":"InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6-,11-10+","InChIKey":"BXOCHUWSGYYSFW-HVWOQQCMSA-N","Average Mass":221.344,"Monoisotopic Mass":221.17796}
{"CAS":"1310-82-3","Substance Name":"Rubidium hydroxide (Rb(OH))","IUPAC Name":"Rubidium hydroxide","Molecular Formula":"HORb","SMILES":"O[Rb]","InChI":"InChI=1S/H2O.Rb/h1H2;/q;+1/p-1","InChIKey":"CPRMKOQKXYSDML-UHFFFAOYSA-M","Average Mass":102.475,"Monoisotopic Mass":101.91453}
{"CAS":"55-56-1","Substance Name":"1,6-Di(N-p-chlorophenylbiguanidino)hexane","IUPAC Name":"N,N''''-Hexane-1,6-diylbis[N'-(4-chlorophenyl)triimidodicarbonic diamide]","Molecular Formula":"C22H30Cl2N10","SMILES":"ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)","InChIKey":"GHXZTYHSJHQHIJ-UHFFFAOYSA-N","Average Mass":505.45,"Monoisotopic Mass":504.2032}
{"CAS":"536-80-1","Substance Name":"Benzene, iodosyl-","IUPAC Name":"Iodosylbenzene","Molecular Formula":"C6H5IO","SMILES":"O=[I]C1=CC=CC=C1","InChI":"InChI=1S/C6H5IO/c8-7-6-4-2-1-3-5-6/h1-5H","InChIKey":"JYJVVHFRSFVEJM-UHFFFAOYSA-N","Average Mass":220.009,"Monoisotopic Mass":219.93851}
{"CAS":"156897-06-2","Substance Name":"Licofelone","IUPAC Name":"[6-(4-Chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid","Molecular Formula":"C23H22ClNO2","SMILES":"CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)","InChIKey":"UAWXGRJVZSAUSZ-UHFFFAOYSA-N","Average Mass":379.88,"Monoisotopic Mass":379.13391}
{"CAS":"3812-32-6","Substance Name":"Carbonate","IUPAC Name":"Carbonate","Molecular Formula":"CO3","SMILES":"[O-]C([O-])=O","InChI":"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2","InChIKey":"BVKZGUZCCUSVTD-UHFFFAOYSA-L","Average Mass":60.009,"Monoisotopic Mass":59.98584}
{"CAS":"51-92-3","Substance Name":"Tetramethylammonium","IUPAC Name":"N,N,N-Trimethylmethanaminium","Molecular Formula":"C4H12N","SMILES":"C[N+](C)(C)C","InChI":"InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1","InChIKey":"QEMXHQIAXOOASZ-UHFFFAOYSA-N","Average Mass":74.146,"Monoisotopic Mass":74.09643}
{"CAS":"80-08-0","Substance Name":"Dapsone","IUPAC Name":"4,4'-Sulfonyldianiline","Molecular Formula":"C12H12N2O2S","SMILES":"NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2","InChIKey":"MQJKPEGWNLWLTK-UHFFFAOYSA-N","Average Mass":248.3,"Monoisotopic Mass":248.06195}
{"CAS":"NOCAS_859558","Substance Name":"1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one","IUPAC Name":"1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one","Molecular Formula":"C15H12O4","SMILES":"OC1=CC=C(C=CC(=O)C2=CC=C(O)C=C2O)C=C1","InChI":"InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H","InChIKey":"DXDRHHKMWQZJHT-UHFFFAOYSA-N","Average Mass":256.257,"Monoisotopic Mass":256.07356}
{"CAS":"90961-53-8","Substance Name":"Tedisamil","IUPAC Name":"3,7-Bis(cyclopropylmethyl)-3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane]","Molecular Formula":"C19H32N2","SMILES":"[H]C12CN(CC3CC3)CC([H])(CN(CC3CC3)C1)C21CCCC1","InChI":"InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2","InChIKey":"CTIRHWCPXYGDGF-UHFFFAOYSA-N","Average Mass":288.479,"Monoisotopic Mass":288.25655}
{"CAS":"12024-14-5","Substance Name":"Gallium telluride (GaTe)","Molecular Formula":"GaTe","SMILES":"[Ga+3].[Te--]","InChI":"InChI=1S/Ga.Te/q+3;-2","InChIKey":"OMBGKKGPBKFOPT-UHFFFAOYSA-N","Average Mass":197.32,"Monoisotopic Mass":198.83125}
{"CAS":"2537-36-2","Substance Name":"Tetramethylammonium perchlorate","IUPAC Name":"N,N,N-Trimethylmethanaminium perchlorate","Molecular Formula":"C4H12ClNO4","SMILES":"C[N+](C)(C)C.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/C4H12N.ClHO4/c1-5(2,3)4;2-1(3,4)5/h1-4H3;(H,2,3,4,5)/q+1;/p-1","InChIKey":"ZCWKIFAQRXNZCH-UHFFFAOYSA-M","Average Mass":173.59,"Monoisotopic Mass":173.04549}
{"CAS":"74050-20-7","Substance Name":"21-(Acetyloxy)-11-hydroxy-3,20-dioxopregn-4-en-17-yl propanoate","Molecular Formula":"C26H37O7","SMILES":"[H].[H][C@@]12CC[C@](OC(=O)CC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1/C26H36O7.H/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4;/h12,18-20,23,29H,5-11,13-14H2,1-4H3;/t18-,19-,20-,23+,24-,25-,26-;/s2","InChIKey":"MXNPVEWKUGBRDI-XLMAVYRWSA-N","Average Mass":461.575,"Monoisotopic Mass":461.25393}
{"CAS":"73138-26-8","Substance Name":"Manganocene","IUPAC Name":"Bis(eta~5~-cyclopentadienylato)manganese","Molecular Formula":"C10H10Mn","SMILES":"[Mn++]123456789[C-]%10([H])[C]1([H])=[C]2([H])[C]3([H])=[C]4%10[H].[H][C-]51[C]6([H])=[C]7([H])[C]8([H])=[C]91[H]","InChI":"InChI=1S/2C5H5.Mn/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2","InChIKey":"IMSPRWXXRYFLEJ-UHFFFAOYSA-N","Average Mass":185.128,"Monoisotopic Mass":185.01629}
{"CAS":"487-24-1","Substance Name":"Pratol","IUPAC Name":"7-Hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O4","SMILES":"COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2","InChI":"InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3","InChIKey":"SQVXWIUVAILQRH-UHFFFAOYSA-N","Average Mass":268.268,"Monoisotopic Mass":268.07356}
{"CAS":"65423-26-9","Substance Name":"17-Hydroxycyproterone acetate","Molecular Formula":"C24H29ClO5","SMILES":"[H][C@@]12C[C@]1([H])[C@]1(C)[C@H]3CC[C@@]4(C)[C@@]([H])([C@H](O)C[C@]4(OC(C)=O)C(C)=O)[C@@H]3C=C(Cl)C1=CC2=O","InChI":"InChI=1S/C24H29ClO5/c1-11(26)24(30-12(2)27)10-20(29)21-14-8-18(25)17-9-19(28)13-7-16(13)23(17,4)15(14)5-6-22(21,24)3/h8-9,13-16,20-21,29H,5-7,10H2,1-4H3/t13-,14-,15+,16+,20-,21-,22+,23+,24+/m1/s1","InChIKey":"HRANPRDGABOKNQ-ORGXEYTDSA-N","Average Mass":432.94,"Monoisotopic Mass":432.17035}
{"CAS":"162042-44-6","Substance Name":"1-[1-[4-[(1-Acetyl-4-piperidinyl)oxy]-2-methoxybenzoyl]-4-piperidinyl]-1,4-dihydro-2H-3,1-benzoxazin-2-one","IUPAC Name":"1-(1-{4-[(1-Acetylpiperidin-4-yl)oxy]-2-methoxybenzoyl}piperidin-4-yl)-1,4-dihydro-2H-3,1-benzoxazin-2-one","Molecular Formula":"C28H33N3O6","SMILES":"COC1=C(C=CC(OC2CCN(CC2)C(C)=O)=C1)C(=O)N1CCC(CC1)N1C(=O)OCC2=CC=CC=C12","InChI":"InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3","InChIKey":"WDERJSQJYIJOPD-UHFFFAOYSA-N","Average Mass":507.587,"Monoisotopic Mass":507.23694}
{"CAS":"53994-73-3","Substance Name":"Cefaclor","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C15H14ClN3O4S","SMILES":"[H][C@]12SCC(Cl)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1","InChIKey":"QYIYFLOTGYLRGG-GPCCPHFNSA-N","Average Mass":367.8,"Monoisotopic Mass":367.03936}
{"CAS":"562-10-7","Substance Name":"Doxylamine succinate","IUPAC Name":"Butanedioic acid--N,N-dimethyl-2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethan-1-amine (1/1)","Molecular Formula":"C21H28N2O5","SMILES":"OC(=O)CCC(O)=O.CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1","InChI":"InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)","InChIKey":"KBAUFVUYFNWQFM-UHFFFAOYSA-N","Average Mass":388.464,"Monoisotopic Mass":388.19982}
{"CAS":"122-11-2","Substance Name":"Sulfadimethoxine","IUPAC Name":"4-Amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide","Molecular Formula":"C12H14N4O4S","SMILES":"COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1","InChI":"InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)","InChIKey":"ZZORFUFYDOWNEF-UHFFFAOYSA-N","Average Mass":310.33,"Monoisotopic Mass":310.07358}
{"CAS":"89752-84-1","Substance Name":"Urea perchlorate","IUPAC Name":"Amino(oxo)methanaminium perchlorate","Molecular Formula":"CH5ClN2O5","SMILES":"NC([NH3+])=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/CH4N2O.ClHO4/c2-1(3)4;2-1(3,4)5/h(H4,2,3,4);(H,2,3,4,5)","InChIKey":"CLXPQCKVAYIJQB-UHFFFAOYSA-N","Average Mass":160.51,"Monoisotopic Mass":159.9887}
{"CAS":"68130-14-3","Substance Name":"Starch, hydrogen phosphate acetate"}
{"CAS":"6693-90-9","Substance Name":"11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate--2-{[2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole (1/1)","IUPAC Name":"11beta,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate--2-{[2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole (1/1)","Molecular Formula":"C34H47N2O9P","SMILES":"CC(C)C1=CC=CC=C1OCC1=NCCN1.[H][C@@]12CC[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C21H29O8P.C13H18N2O/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);3-6,10H,7-9H2,1-2H3,(H,14,15)/t14-,15-,16-,18+,19-,20-,21-;/m0./s1","InChIKey":"WBNNIURTBZHJTI-WDCKKOMHSA-N","Average Mass":658.729,"Monoisotopic Mass":658.30192}
{"CAS":"72-17-3","Substance Name":"Sodium DL-lactate","IUPAC Name":"Sodium 2-hydroxypropanoate","Molecular Formula":"C3H5NaO3","SMILES":"[Na+].CC(O)C([O-])=O","InChI":"InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1","InChIKey":"NGSFWBMYFKHRBD-UHFFFAOYSA-M","Average Mass":112.06,"Monoisotopic Mass":112.01364}
{"CAS":"9030-09-5","Substance Name":"Glycosyltransferase, cyclodextrin"}
{"CAS":"2059148-82-0","Substance Name":"1-(5-{3,4-Difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine","Molecular Formula":"C25H29F2N5O","SMILES":"CN(C)CC1=NN(C)C2=CC=C(C=C12)C1=C(OCCC2=C(C)N(C)N=C2C)C(F)=C(F)C=C1","InChI":"InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3","InChIKey":"SOXNKJCQBRQUMS-UHFFFAOYSA-N","Average Mass":453.538,"Monoisotopic Mass":453.23402}
{"CAS":"39404-03-0","Substance Name":"Magnesium silicide"}
{"CAS":"106-28-5","Substance Name":"trans,trans-Farnesol","IUPAC Name":"(2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-ol","Molecular Formula":"C15H26O","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CO","InChI":"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+","InChIKey":"CRDAMVZIKSXKFV-YFVJMOTDSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"99-76-3","Substance Name":"Methylparaben","IUPAC Name":"Methyl 4-hydroxybenzoate","Molecular Formula":"C8H8O3","SMILES":"COC(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3","InChIKey":"LXCFILQKKLGQFO-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"83805-11-2","Substance Name":"(+)-(5Z,7E)-26,26,26,27,27,27-Hexafluoro-9,10-secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol","Molecular Formula":"C27H38F6O3","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1","InChIKey":"XPYGGHVSFMUHLH-UUSULHAXSA-N","Average Mass":524.588,"Monoisotopic Mass":524.27251}
{"CAS":"60560-33-0","Substance Name":"Pinacidil","IUPAC Name":"N''-Cyano-N-(3,3-dimethylbutan-2-yl)-N'-pyridin-4-ylguanidine","Molecular Formula":"C13H19N5","SMILES":"CC(NC(NC1=CC=NC=C1)=NC#N)C(C)(C)C","InChI":"InChI=1/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)","InChIKey":"IVVNZDGDKPTYHK-UHFFFAOYSA-N","Average Mass":245.33,"Monoisotopic Mass":245.16405}
{"CAS":"120041-06-7","Substance Name":"Beryllium aluminate","Molecular Formula":"Al2BeO4","SMILES":"[Be++].[O-][Al]=O.[O-][Al]=O","InChI":"InChI=1S/2Al.Be.4O/q;;+2;;;2*-1","InChIKey":"HMTCCKKVZOGDKA-UHFFFAOYSA-N","Average Mass":126.971,"Monoisotopic Mass":126.95492}
{"CAS":"574013-66-4","Substance Name":"Fexaramine","IUPAC Name":"Methyl (2E)-3-{3-[(cyclohexanecarbonyl){[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]methyl}amino]phenyl}prop-2-enoate","Molecular Formula":"C32H36N2O3","SMILES":"COC(=O)\\C=C\\C1=CC=CC(=C1)N(CC1=CC=C(C=C1)C1=CC=C(C=C1)N(C)C)C(=O)C1CCCCC1","InChI":"InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+","InChIKey":"VLQTUNDJHLEFEQ-KGENOOAVSA-N","Average Mass":496.651,"Monoisotopic Mass":496.27259}
{"CAS":"813-94-5","Substance Name":"Tricalcium dicitrate","IUPAC Name":"Calcium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)","Molecular Formula":"C12H10Ca3O14","SMILES":"[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6","InChIKey":"FNAQSUUGMSOBHW-UHFFFAOYSA-H","Average Mass":498.432,"Monoisotopic Mass":497.89483}
{"CAS":"82793-84-8","Substance Name":"1-(3-Chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one","IUPAC Name":"1-(3-Chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one","Molecular Formula":"C13H18ClNO2","SMILES":"CC(NC(C)(C)CO)C(=O)C1=CC(Cl)=CC=C1","InChI":"InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3","InChIKey":"AKOAEVOSDHIVFX-UHFFFAOYSA-N","Average Mass":255.74,"Monoisotopic Mass":255.10261}
{"CAS":"108-64-5","Substance Name":"Ethyl isovalerate","IUPAC Name":"Ethyl 3-methylbutanoate","Molecular Formula":"C7H14O2","SMILES":"CCOC(=O)CC(C)C","InChI":"InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3","InChIKey":"PPXUHEORWJQRHJ-UHFFFAOYSA-N","Average Mass":130.187,"Monoisotopic Mass":130.09938}
{"CAS":"12024-11-2","Substance Name":"Gallium selenide (GaSe)","Molecular Formula":"GaHSe","SMILES":"[GaH]=[Se]","InChI":"InChI=1S/Ga.Se.H","InChIKey":"HDBJXFMVKCGIKP-UHFFFAOYSA-N","Average Mass":149.702,"Monoisotopic Mass":149.84992}
{"CAS":"1617-53-4","Substance Name":"Amentoflavone","IUPAC Name":"8-[5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C30H18O10","SMILES":"OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(=C(O)C=C2O)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H","InChIKey":"YUSWMAULDXZHPY-UHFFFAOYSA-N","Average Mass":538.464,"Monoisotopic Mass":538.09}
{"CAS":"NOCAS_1336951","Substance Name":"(3beta)-17-Acetoxy-6-methyl-20-oxopregna-4,6-dien-3-yl butyrate","Molecular Formula":"C28H40O5","SMILES":"CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(OC(C)=O)C(C)=O)[C@@H]3C=C(C)C2=C1","InChI":"InChI=1S/C28H40O5/c1-7-8-25(31)32-20-9-12-26(5)22-10-13-27(6)23(21(22)15-17(2)24(26)16-20)11-14-28(27,18(3)29)33-19(4)30/h15-16,20-23H,7-14H2,1-6H3/t20-,21+,22-,23-,26+,27-,28-/m0/s1","InChIKey":"VWKIFEBMJRFARL-NAEKRLSBSA-N","Average Mass":456.623,"Monoisotopic Mass":456.28757}
{"CAS":"497-18-7","Substance Name":"Carbonic dihydrazide","IUPAC Name":"Hydrazinecarbohydrazide","Molecular Formula":"CH6N4O","SMILES":"NNC(=O)NN","InChI":"InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)","InChIKey":"XEVRDFDBXJMZFG-UHFFFAOYSA-N","Average Mass":90.086,"Monoisotopic Mass":90.05416}
{"CAS":"14970-71-9","Substance Name":"Dithionic acid","IUPAC Name":"Dithionic acid","Molecular Formula":"H2O6S2","SMILES":"OS(=O)(=O)S(O)(=O)=O","InChI":"InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)","InChIKey":"RMGVZKRVHHSUIM-UHFFFAOYSA-N","Average Mass":162.13,"Monoisotopic Mass":161.92928}
{"CAS":"19473-49-5","Substance Name":"Monopotassium L-glutamate","IUPAC Name":"Potassium (2S)-2-amino-4-carboxybutanoate","Molecular Formula":"C5H8KNO4","SMILES":"[K+].N[C@@H](CCC(O)=O)C([O-])=O","InChI":"InChI=1S/C5H9NO4.K/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1","InChIKey":"HQEROMHPIOLGCB-DFWYDOINSA-M","Average Mass":185.22,"Monoisotopic Mass":185.00904}
{"CAS":"15492-38-3","Substance Name":"Rhodium(III) iodide","IUPAC Name":"Rhodium(3+) triiodide","Molecular Formula":"I3Rh","SMILES":"I[Rh](I)I","InChI":"InChI=1S/3HI.Rh/h3*1H;/q;;;+3/p-3","InChIKey":"KXAHUXSHRWNTOD-UHFFFAOYSA-K","Average Mass":483.61891,"Monoisotopic Mass":483.61891}
{"CAS":"6899-04-3","Substance Name":"DL-Glutamine","IUPAC Name":"Glutamine","Molecular Formula":"C5H10N2O3","SMILES":"NC(CCC(N)=O)C(O)=O","InChI":"InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","InChIKey":"ZDXPYRJPNDTMRX-UHFFFAOYSA-N","Average Mass":146.146,"Monoisotopic Mass":146.06914}
{"CAS":"NOCAS_1336957","Substance Name":"Testosterone phenylbutyrate","Molecular Formula":"C29H38O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCCC1=CC=CC=C1","InChI":"InChI=1S/C29H38O3/c1-28-17-15-22(30)19-21(28)11-12-23-24-13-14-26(29(24,2)18-16-25(23)28)32-27(31)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,19,23-26H,6,9-18H2,1-2H3/t23-,24-,25-,26-,28-,29-/m0/s1","InChIKey":"KPKRHHWUOMEERQ-MPZZESAYSA-N","Average Mass":434.62,"Monoisotopic Mass":434.2821}
{"CAS":"62473-79-4","Substance Name":"Teniloxazine","IUPAC Name":"2-({2-[(Thiophen-2-yl)methyl]phenoxy}methyl)morpholine","Molecular Formula":"C16H19NO2S","SMILES":"C(OC1=CC=CC=C1CC1=CC=CS1)C1CNCCO1","InChI":"InChI=1/C16H19NO2S/c1-2-6-16(19-12-14-11-17-7-8-18-14)13(4-1)10-15-5-3-9-20-15/h1-6,9,14,17H,7-8,10-12H2","InChIKey":"OILWWIVKIDXCIB-UHFFFAOYSA-N","Average Mass":289.39,"Monoisotopic Mass":289.11365}
{"CAS":"7791-13-1","Substance Name":"Cobalt(2+) chloride--water (1/2/6)","IUPAC Name":"Cobalt(2+) chloride--water (1/2/6)","Molecular Formula":"Cl2CoH12O6","SMILES":"O.O.O.O.O.O.[Cl-].[Cl-].[Co++]","InChI":"InChI=1S/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2","InChIKey":"GFHNAMRJFCEERV-UHFFFAOYSA-L","Average Mass":237.92,"Monoisotopic Mass":236.93429}
{"CAS":"14380-61-1","Substance Name":"Hypochlorite","IUPAC Name":"Hypochlorite","Molecular Formula":"ClO","SMILES":"[O-]Cl","InChI":"InChI=1S/ClO/c1-2/q-1","InChIKey":"WQYVRQLZKVEZGA-UHFFFAOYSA-N","Average Mass":51.45,"Monoisotopic Mass":50.96432}
{"CAS":"524-30-1","Substance Name":"Fraxin","IUPAC Name":"7-Hydroxy-6-methoxy-2-oxo-2H-1-benzopyran-8-yl beta-D-glucopyranoside","Molecular Formula":"C16H18O10","SMILES":"COC1=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2OC(=O)C=CC2=C1","InChI":"InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1","InChIKey":"CRSFLLTWRCYNNX-QBNNUVSCSA-N","Average Mass":370.31,"Monoisotopic Mass":370.09}
{"CAS":"16921-30-5","Substance Name":"Platinate(2-), hexachloro-, potassium (1:2)","IUPAC Name":"Dipotassium hexachloridoplatinate(2-)","Molecular Formula":"Cl6K2Pt","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[K+].[Pt+4]","InChI":"InChI=1S/6ClH.2K.Pt/h6*1H;;;/q;;;;;;2*+1;+4/p-6","InChIKey":"DPAIVKJGTXERIM-UHFFFAOYSA-H","Average Mass":485.98,"Monoisotopic Mass":482.70532}
{"CAS":"4403-72-9","Substance Name":"Phenylmethanediol","IUPAC Name":"Phenylmethanediol","Molecular Formula":"C7H8O2","SMILES":"OC(O)C1=CC=CC=C1","InChI":"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-5,7-9H","InChIKey":"SNGARVZXPNQWEY-UHFFFAOYSA-N","Average Mass":124.139,"Monoisotopic Mass":124.05243}
{"CAS":"1307-96-6","Substance Name":"Cobalt(II) oxide","IUPAC Name":"Cobalt(2+) oxide","Molecular Formula":"CoO","SMILES":"[O--].[Co++]","InChI":"InChI=1S/Co.O/q+2;-2","InChIKey":"IUYLTEAJCNAMJK-UHFFFAOYSA-N","Average Mass":74.932,"Monoisotopic Mass":74.92811}
{"CAS":"557-59-5","Substance Name":"Tetracosanoic acid","IUPAC Name":"Tetracosanoic acid","Molecular Formula":"C24H48O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)","InChIKey":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","Average Mass":368.646,"Monoisotopic Mass":368.36543}
{"CAS":"596-54-3","Substance Name":"(-)-Isovoacangine","IUPAC Name":"Methyl 13-methoxyibogamine-18-carboxylate","Molecular Formula":"C22H28N2O3","SMILES":"[H][C@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=CC(OC)=CC=C14)[C@@]3(C2)C(=O)OC","InChI":"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1","InChIKey":"FPUHKQMDWMVBRI-PHKAQXKASA-N","Average Mass":368.477,"Monoisotopic Mass":368.20999}
{"CAS":"176669-18-4","Substance Name":"Samarium Sm 153 lexidronam pentasodium","IUPAC Name":"Pentasodium {ethane-1,2-diylbis[(nitrilo-kappaN)bis(methylene)]}tetrakis[phosphonato(8-)-kappaO](~153~Sm)samarate(5-)","Molecular Formula":"C6H12N2Na5O12P4[153Sm]","SMILES":"[Na+].[Na+].[Na+].[Na+].[Na+].[153Sm+3].[O-]P([O-])(=O)CN(CCN(CP([O-])([O-])=O)CP([O-])([O-])=O)CP([O-])([O-])=O","InChI":"InChI=1S/C6H20N2O12P4.5Na.Sm/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;;;/q;5*+1;+3/p-8/i;;;;;;1+3","InChIKey":"SZZACTGRBZTAKY-NKNBZPHVSA-F","Average Mass":695.93,"Monoisotopic Mass":695.80501}
{"CAS":"3604-90-8","Substance Name":"3,5,7,9,11,13,15,17,19-Eicosanonaen-2-one, 5,9,14,18-tetramethyl-20-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E,5E,7E,9E,11E,13E,15E,17E,19E)-","IUPAC Name":"(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-Tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one","Molecular Formula":"C33H44O","SMILES":"CC(=O)\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+","InChIKey":"PRDJTOVRIHGKNU-ZWERVMMHSA-N","Average Mass":456.714,"Monoisotopic Mass":456.33922}
{"CAS":"9002-83-9","Substance Name":"Ethene, 1-chloro-1,2,2-trifluoro-, homopolymer","Molecular Formula":"(C2ClF3)n","SMILES":"FC(F)(-*)C(F)(Cl)-* |$;;;star_e;;;;star_e$,lp:0:3,2:3,5:3,6:3,Sg:n:3,7,5,6,2,0,1,4::ht|"}
{"CAS":"14452-93-8","Substance Name":"Oxoazanide","IUPAC Name":"Oxoazanide","Molecular Formula":"NO","SMILES":"[N-]=O","InChI":"InChI=1S/NO/c1-2/q-1","InChIKey":"FZRKAZHKEDOPNN-UHFFFAOYSA-N","Average Mass":30.007,"Monoisotopic Mass":29.99854}
{"CAS":"628-99-9","Substance Name":"2-Nonanol","IUPAC Name":"Nonan-2-ol","Molecular Formula":"C9H20O","SMILES":"CCCCCCCC(C)O","InChI":"InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3","InChIKey":"NGDNVOAEIVQRFH-UHFFFAOYSA-N","Average Mass":144.258,"Monoisotopic Mass":144.15141}
{"CAS":"10024-93-8","Substance Name":"Neodymium(III) chloride","IUPAC Name":"Neodymium trichloride","Molecular Formula":"Cl3Nd","SMILES":"Cl[Nd](Cl)Cl","InChI":"InChI=1S/3ClH.Nd/h3*1H;/q;;;+3/p-3","InChIKey":"ATINCSYRHURBSP-UHFFFAOYSA-K","Average Mass":250.59,"Monoisotopic Mass":246.81429}
{"CAS":"1400742-42-8","Substance Name":"Quinolin-8-yl 1-(cyclohexylmethyl)-1H-indole-3-carboxylate","IUPAC Name":"Quinolin-8-yl 1-(cyclohexylmethyl)-1H-indole-3-carboxylate","Molecular Formula":"C25H24N2O2","SMILES":"O=C(OC1=CC=CC2=C1N=CC=C2)C1=CN(CC2CCCCC2)C2=CC=CC=C12","InChI":"InChI=1S/C25H24N2O2/c28-25(29-23-14-6-10-19-11-7-15-26-24(19)23)21-17-27(16-18-8-2-1-3-9-18)22-13-5-4-12-20(21)22/h4-7,10-15,17-18H,1-3,8-9,16H2","InChIKey":"RHYGTJXOHOGQGI-UHFFFAOYSA-N","Average Mass":384.479,"Monoisotopic Mass":384.18378}
{"CAS":"92481-94-2","Substance Name":"5,6,7,8-Tetrahydromethanopterin","IUPAC Name":"1-(4-{[1-(2-Amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)ethyl]amino}phenyl)-1-deoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol","Molecular Formula":"C30H45N6O16P","SMILES":"CC(NC1=CC=C(CC(O)C(O)C(O)COC2OC(COP(O)(=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)C=C1)C1NC2=C(NC1C)NC(N)=NC2=O","InChI":"InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)","InChIKey":"SCBIBGUJSMHIAI-UHFFFAOYSA-N","Average Mass":776.69,"Monoisotopic Mass":776.26297}
{"CAS":"17021-26-0","Substance Name":"Calusterone","IUPAC Name":"17beta-Hydroxy-7beta,17alpha-dimethylandrost-4-en-3-one","Molecular Formula":"C21H32O2","SMILES":"C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12","InChI":"InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1","InChIKey":"IVFYLRMMHVYGJH-PVPPCFLZSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"122841-10-5","Substance Name":"Cefoselis","IUPAC Name":"(6R,7R)-3-{[5-Amino-1-(2-hydroxyethyl)-1H-pyrazol-2-ium-2-yl]methyl}-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C19H22N8O6S2","SMILES":"CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=C(N)N3CCO)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1","InChI":"InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H4,21,22,23,29,31,32)/b24-12-/t13-,17-/m1/s1","InChIKey":"BHXLLRXDAYEMPP-SBGRAJFYSA-N","Average Mass":522.56,"Monoisotopic Mass":522.11037}
{"CAS":"519-67-5","Substance Name":"Atromentin","IUPAC Name":"1~4~,2~3~,2~6~,3~4~-Tetrahydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione","Molecular Formula":"C18H12O6","SMILES":"OC1=CC=C(C=C1)C1=C(O)C(=O)C(=C(O)C1=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H","InChIKey":"FKQQKMGWCJGUCS-UHFFFAOYSA-N","Average Mass":324.288,"Monoisotopic Mass":324.06339}
{"CAS":"36413-60-2","Substance Name":"Quinic acid","Molecular Formula":"C7H12O6","SMILES":"O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/s2","InChIKey":"AAWZDTNXLSGCEK-QLAIBGQYNA-N","Average Mass":192.167,"Monoisotopic Mass":192.06339}
{"CAS":"13450-91-4","Substance Name":"Gallium iodide (GaI3)","IUPAC Name":"Gallium triiodide","Molecular Formula":"GaI3","SMILES":"I[Ga](I)I","InChI":"InChI=1S/Ga.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"DWRNSCDYNYYYHT-UHFFFAOYSA-K","Average Mass":450.436,"Monoisotopic Mass":449.63898}
{"CAS":"50657-31-3","Substance Name":"Lichesterol","Molecular Formula":"C28H44O","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3)[C@H](C)\\C=C\\[C@H](C)C(C)C","InChI":"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1","InChIKey":"VILFZDAFELACSG-CMNOFMQQSA-N","Average Mass":396.659,"Monoisotopic Mass":396.33922}
{"CAS":"1744-22-5","Substance Name":"6-(Trifluoromethoxy)-2-Benzothiazolamine","IUPAC Name":"6-(Trifluoromethoxy)-1,3-benzothiazol-2-amine","Molecular Formula":"C8H5F3N2OS","SMILES":"NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2","InChI":"InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)","InChIKey":"FTALBRSUTCGOEG-UHFFFAOYSA-N","Average Mass":234.2,"Monoisotopic Mass":234.00747}
{"CAS":"NOCAS_864609","Substance Name":"S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-methylpropanethioate","IUPAC Name":"S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-meth\nylpropanethioate (non-preferred name)","Molecular Formula":"C25H42N7O17P3S","SMILES":"CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)","InChIKey":"AEWHYWSPVRZHCT-UHFFFAOYSA-N","Average Mass":837.62,"Monoisotopic Mass":837.15707}
{"CAS":"78994-23-7","Substance Name":"(-)-Centchroman","IUPAC Name":"1-(2-{4-[(3R,4R)-7-Methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenoxy}ethyl)pyrrolidine","Molecular Formula":"C30H35NO3","SMILES":"COC1=CC=C2[C@H]([C@H](C3=CC=CC=C3)C(C)(C)OC2=C1)C1=CC=C(OCCN2CCCC2)C=C1","InChI":"InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m1/s1","InChIKey":"XZEUAXYWNKYKPL-WDYNHAJCSA-N","Average Mass":457.614,"Monoisotopic Mass":457.26169}
{"CAS":"134379-77-4","Substance Name":"Dexelvucitabine","IUPAC Name":"4-Amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2(1H)-one","Molecular Formula":"C9H10FN3O3","SMILES":"NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](CO)C=C1","InChI":"InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m0/s1","InChIKey":"HSBKFSPNDWWPSL-CAHLUQPWSA-N","Average Mass":227.195,"Monoisotopic Mass":227.07062}
{"CAS":"12154-95-9","Substance Name":"Cyclopentadienyliron dicarbonyl dimer","Molecular Formula":"C14H10Fe2O4","SMILES":"[C--]=O.[C--]=O.[Fe+3]C#[O].[Fe+3]C#[O].[CH-]1C=CC=C1.[CH-]1C=CC=C1","InChI":"InChI=1S/2C5H5.4CO.2Fe/c2*1-2-4-5-3-1;4*1-2;;/h2*1-5H;;;;;;/q2*-1;;;2*-2;2*+3","InChIKey":"CIDIJZKXTFILKY-UHFFFAOYSA-N","Average Mass":353.92,"Monoisotopic Mass":353.92778}
{"CAS":"928-45-0","Substance Name":"Butyl nitrate","IUPAC Name":"Butyl nitrate","Molecular Formula":"C4H9NO3","SMILES":"CCCCO[N+]([O-])=O","InChI":"InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3","InChIKey":"QQHZPQUHCAKSOL-UHFFFAOYSA-N","Average Mass":119.12,"Monoisotopic Mass":119.05824}
{"CAS":"17334-58-6","Substance Name":"5-(Hexopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl hexopyranoside","IUPAC Name":"5-(Hexopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl hexopyranoside","Molecular Formula":"C27H31O15","SMILES":"OCC1OC(OC2=CC(O)=CC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C(=[O+]3)C2=CC=C(O)C=C2)C(O)C(O)C1O","InChI":"InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1","InChIKey":"SLCKJKWFULXZBD-UHFFFAOYSA-O","Average Mass":595.529,"Monoisotopic Mass":595.16575}
{"CAS":"103213-17-8","Substance Name":"Coke (coal), brown coal"}
{"CAS":"8007-18-9","Substance Name":"C.I. Pigment Yellow 53"}
{"CAS":"9031-11-2","Substance Name":"beta-Galactosidase"}
{"CAS":"31348-80-8","Substance Name":"4-Amino-4,6-dideoxy-D-mannose","IUPAC Name":"4-Amino-4,6-dideoxy-D-mannose","Molecular Formula":"C6H13NO4","SMILES":"C[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)C=O","InChI":"InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1","InChIKey":"UEHGPSGGFKLPTD-KVTDHHQDSA-N","Average Mass":163.173,"Monoisotopic Mass":163.08446}
{"CAS":"33860-73-0","Substance Name":"2-Methyl-3,3-diphenyl-3-propanolamine","IUPAC Name":"3-Amino-2-methyl-1,1-diphenylpropan-1-ol","Molecular Formula":"C16H19NO","SMILES":"CC(CN)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C16H19NO/c1-13(12-17)16(18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,18H,12,17H2,1H3","InChIKey":"XGYCHIPEPHYUIH-UHFFFAOYSA-N","Average Mass":241.334,"Monoisotopic Mass":241.14666}
{"CAS":"6001-14-5","Substance Name":"4-Carboxy-5-aminoimidazole ribonucleotide","IUPAC Name":"5-Amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid","Molecular Formula":"C9H14N3O9P","SMILES":"NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1","InChIKey":"XFVULMDJZXYMSG-ZIYNGMLESA-N","Average Mass":339.197,"Monoisotopic Mass":339.04677}
{"CAS":"NOCAS_1045720","Substance Name":"Phellinstatin","Molecular Formula":"C39H26O15","SMILES":"OC1=CC(=O)OC(=C1)[C@@H]1[C@H](OC2=C1C(=O)OC(\\C=C\\C1=C(C=C(O)C(O)=C1)C1=C(O)C=C(OC1=O)\\C=C\\C1=CC=C(O)C(O)=C1)=C2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H/b5-1+,6-3+/t35-,37+/m0/s1","InChIKey":"KAEWYNFUJFCGQA-UPSVAIHWSA-N","Average Mass":734.622,"Monoisotopic Mass":734.12717}
{"CAS":"122-14-5","Substance Name":"Fenitrothion","IUPAC Name":"O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate","Molecular Formula":"C9H12NO5PS","SMILES":"COP(=S)(OC)OC1=CC=C(C(C)=C1)[N+]([O-])=O","InChI":"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3","InChIKey":"ZNOLGFHPUIJIMJ-UHFFFAOYSA-N","Average Mass":277.23,"Monoisotopic Mass":277.01738}
{"CAS":"625-78-5","Substance Name":"Allophanic acid","IUPAC Name":"Carbamoylcarbamic acid","Molecular Formula":"C2H4N2O3","SMILES":"NC(=O)NC(O)=O","InChI":"InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)","InChIKey":"AVWRKZWQTYIKIY-UHFFFAOYSA-N","Average Mass":104.065,"Monoisotopic Mass":104.02219}
{"CAS":"28781-64-8","Substance Name":"Menitrazepam [INN:DCF]","IUPAC Name":"5-(Cyclohex-1-en-1-yl)-1-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H17N3O3","SMILES":"CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CCCCC1","InChI":"InChI=1S/C16H17N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3","InChIKey":"CMFUDRPCXZQTOM-UHFFFAOYSA-N","Average Mass":299.33,"Monoisotopic Mass":299.12699}
{"CAS":"NOCAS_42676","Substance Name":"Gamendazole","IUPAC Name":"(2E)-3-{1-[(2,4-Dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-3-yl}prop-2-enoic acid","Molecular Formula":"C18H11Cl2F3N2O2","SMILES":"OC(=O)\\C=C\\C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC(=CC=C12)C(F)(F)F","InChI":"InChI=1S/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+","InChIKey":"KYYQMVUKYQCSQY-AATRIKPKSA-N","Average Mass":415.19,"Monoisotopic Mass":414.01497}
{"CAS":"12184-52-0","Substance Name":"Bis(cyclooctatetraene)iron","Molecular Formula":"C16H16Fe","SMILES":"[Fe].C1=C/C=C\\C=C/C=C\\1.C1=C/C=C\\C=C/C=C\\1","InChI":"InChI=1S/2C8H8.Fe/c2*1-2-4-6-8-7-5-3-1;/h2*1-8H;/b2*2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-;","InChIKey":"MXSLSXKBFNCQNV-OGVMWVNQSA-N","Average Mass":264.149,"Monoisotopic Mass":264.06014}
{"CAS":"358-71-4","Substance Name":"Isopentenyl pyrophosphate","IUPAC Name":"3-Methylbut-3-en-1-yl trihydrogen diphosphate","Molecular Formula":"C5H12O7P2","SMILES":"CC(=C)CCOP(O)(=O)OP(O)(O)=O","InChI":"InChI=1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)","InChIKey":"NUHSROFQTUXZQQ-UHFFFAOYSA-N","Average Mass":246.092,"Monoisotopic Mass":246.00583}
{"CAS":"57477-39-1","Substance Name":"BRL-54443","IUPAC Name":"3-(1-Methylpiperidin-4-yl)-1H-indol-5-ol","Molecular Formula":"C14H18N2O","SMILES":"CN1CCC(CC1)C1=CNC2=C1C=C(O)C=C2","InChI":"InChI=1S/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3","InChIKey":"WKNFADCGOAHBPG-UHFFFAOYSA-N","Average Mass":230.311,"Monoisotopic Mass":230.14191}
{"CAS":"75-88-7","Substance Name":"2-Chloro-1,1,1-trifluoroethane","IUPAC Name":"2-Chloro-1,1,1-trifluoroethane","Molecular Formula":"C2H2ClF3","SMILES":"FC(F)(F)CCl","InChI":"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2","InChIKey":"CYXIKYKBLDZZNW-UHFFFAOYSA-N","Average Mass":118.48,"Monoisotopic Mass":117.97971}
{"CAS":"83654-05-1","Substance Name":"(Hexane-1,6-diyldiimino)bis{[(cyclohexylideneamino)oxy]methanone}","IUPAC Name":"[Hexane-1,6-diylbis(azanediyl)]bis{[(cyclohexylideneamino)oxy]methanone}","Molecular Formula":"C20H34N4O4","SMILES":"O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1","InChI":"InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)","InChIKey":"RXSVYGIGWRDVQC-UHFFFAOYSA-N","Average Mass":394.516,"Monoisotopic Mass":394.25801}
{"CAS":"18156-25-7","Substance Name":"Bis(trimethylsilyl)sulfur diimide","IUPAC Name":"1,3-Bis(trimethylsilyl)-2lambda~4~-diazathia-1,2-diene","Molecular Formula":"C6H18N2SSi2","SMILES":"C[Si](C)(C)N=S=N[Si](C)(C)C","InChI":"InChI=1S/C6H18N2SSi2/c1-10(2,3)7-9-8-11(4,5)6/h1-6H3","InChIKey":"JPAGRRHKURYWAM-UHFFFAOYSA-N","Average Mass":206.45,"Monoisotopic Mass":206.07292}
{"CAS":"1415-77-6","Substance Name":"Solauricidine","IUPAC Name":"Spirosol-5-en-3-ol","Molecular Formula":"C27H43NO2","SMILES":"CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1","InChI":"InChI=1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3","InChIKey":"KWVISVAMQJWJSZ-UHFFFAOYSA-N","Average Mass":413.646,"Monoisotopic Mass":413.32938}
{"CAS":"342882-77-3","Substance Name":"(5Z,8Z,11Z,14Z)-20-Cyano-N-[(2R)-1-hydroxy-2-propanyl]-16,16-dimethyl-5,8,11,14-icosatetraenamide","IUPAC Name":"(5Z,8Z,11Z,14Z)-20-Cyano-N-[(2R)-1-hydroxypropan-2-yl]-16,16-dimethylicosa-5,8,11,14-tetraenamide","Molecular Formula":"C26H42N2O2","SMILES":"C[C@H](CO)NC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C(C)(C)CCCCC#N","InChI":"InChI=1S/C26H42N2O2/c1-24(23-29)28-25(30)19-15-12-10-8-6-4-5-7-9-11-13-16-20-26(2,3)21-17-14-18-22-27/h4-5,8-11,16,20,24,29H,6-7,12-15,17-19,21,23H2,1-3H3,(H,28,30)/b5-4-,10-8-,11-9-,20-16-/t24-/m1/s1","InChIKey":"WZQHSBKOWZOASP-QLZKPENWSA-N","Average Mass":414.634,"Monoisotopic Mass":414.32463}
{"CAS":"21963-95-1","Substance Name":"Deoxygedunin","IUPAC Name":"(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(Furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-3,4b,5,6,6a,7,8,10a,10b,11,12,12a-dodecahydro-1H-phenanthro[2,1-c]pyran-5-yl acetate","Molecular Formula":"C28H34O6","SMILES":"[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C=C3[C@]1(C)[C@@H](C[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C)OC(C)=O)C1=COC=C1","InChI":"InChI=1S/C28H34O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,22,24H,7,10,13H2,1-6H3/t18-,19+,22-,24+,26-,27-,28-/m1/s1","InChIKey":"VOUDTVRGPAGHGA-SQIPALKSSA-N","Average Mass":466.574,"Monoisotopic Mass":466.23554}
{"CAS":"63527-53-7","Substance Name":"(6R,7R)-3-[(Acetyloxy)methyl]-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H17N5O7S2","SMILES":"CO\\N=C(\\C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1","InChI":"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m1/s1","InChIKey":"GPRBEKHLDVQUJE-VINNURBNSA-N","Average Mass":455.46,"Monoisotopic Mass":455.05694}
{"CAS":"31479-18-2","Substance Name":"Neptunium fluoride (NpF5)","IUPAC Name":"Neptunium(5+) pentafluoride","Molecular Formula":"F5Np","SMILES":"F[Np](F)(F)(F)F","InChI":"InChI=1S/5FH.Np/h5*1H;/q;;;;;+5/p-5","InChIKey":"QROYIGAVOZBRHJ-UHFFFAOYSA-I","Average Mass":331.992,"Monoisotopic Mass":331.992}
{"CAS":"1026511-90-9","Substance Name":"2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","IUPAC Name":"2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C18H22BrNO3","SMILES":"COC1=CC=CC=C1CNCCC1=CC(OC)=C(Br)C=C1OC","InChI":"InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3","InChIKey":"SUXGNJVVBGJEFB-UHFFFAOYSA-N","Average Mass":380.282,"Monoisotopic Mass":379.07831}
{"CAS":"491-97-4","Substance Name":"Thymidine 5′-(trihydrogen diphosphate)","Molecular Formula":"C10H16N2O11P2","SMILES":"[H][C@@]1(C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1)N1C=C(C)C(=O)NC1=O","InChI":"InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1","InChIKey":"UJLXYODCHAELLY-XLPZGREQSA-N","Average Mass":402.189,"Monoisotopic Mass":402.02293}
{"CAS":"523-50-2","Substance Name":"Isopsoralen","IUPAC Name":"2H-Furo[2,3-h][1]benzopyran-2-one","Molecular Formula":"C11H6O3","SMILES":"O=C1OC2=C(C=CC3=C2C=CO3)C=C1","InChI":"InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H","InChIKey":"XDROKJSWHURZGO-UHFFFAOYSA-N","Average Mass":186.166,"Monoisotopic Mass":186.03169}
{"CAS":"4163-15-9","Substance Name":"Cyclorphan","IUPAC Name":"17-(Cyclopropylmethyl)morphinan-3-ol","Molecular Formula":"C20H27NO","SMILES":"OC1=CC2=C(C[C@@H]3[C@@H]4CCCC[C@]24CCN3CC2CC2)C=C1","InChI":"InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1","InChIKey":"NLBUEDSBXVNAPB-DFQSSKMNSA-N","Average Mass":297.442,"Monoisotopic Mass":297.20926}
{"CAS":"1024603-93-7","Substance Name":"Olaratumab"}
{"CAS":"53267-01-9","Substance Name":"Cifenline","IUPAC Name":"2-(2,2-Diphenylcyclopropyl)-4,5-dihydro-1H-imidazole","Molecular Formula":"C18H18N2","SMILES":"C1C(C2=NCCN2)C1(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)","InChIKey":"IPOBOOXFSRWSHL-UHFFFAOYSA-N","Average Mass":262.356,"Monoisotopic Mass":262.147}
{"CAS":"34184-77-5","Substance Name":"Promegestone","IUPAC Name":"(1S,3aS,3bS,11aS)-1,11a-Dimethyl-1-propanoyl-1,2,3,3a,3b,4,5,8,9,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C22H30O2","SMILES":"CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C","InChI":"InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1","InChIKey":"QFFCYTLOTYIJMR-XMGTWHOFSA-N","Average Mass":326.48,"Monoisotopic Mass":326.22458}
{"CAS":"19120-01-5","Substance Name":"4-Dehydrostanozolol","IUPAC Name":"(1S,3aS,3bR,10aR,10bS,12aS)-1,10a,12a-Trimethyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol","Molecular Formula":"C21H30N2O","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NN3","InChI":"InChI=1S/C21H30N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h10,12,15-17,24H,4-9,11H2,1-3H3,(H,22,23)/t15-,16+,17+,19+,20+,21+/m1/s1","InChIKey":"OIIHTRLQCQVVQC-OBQKJFGGSA-N","Average Mass":326.484,"Monoisotopic Mass":326.23581}
{"CAS":"88377-68-8","Substance Name":"Adrenorphin","IUPAC Name":"L-Tyrosylglycylglycyl-L-phenylalanyl-L-methionyl-N~5~-(diaminomethylidene)-L-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-L-valinamide","Molecular Formula":"C44H69N15O9S","SMILES":"CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(N)=O","InChI":"InChI=1S/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/t29-,30-,31+,32-,33-,36-/m0/s1","InChIKey":"XJOQRTJDYAHKPY-YVWIMRNGSA-N","Average Mass":984.19,"Monoisotopic Mass":983.51234}
{"CAS":"NOCAS_871688","Substance Name":"2,5,8-Trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol","IUPAC Name":"2,5,8-Trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol","Molecular Formula":"C28H42O2","SMILES":"CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCC2=C(O1)C(C)=CC(O)=C2C","InChI":"InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3","InChIKey":"FGYKUFVNYVMTAM-UHFFFAOYSA-N","Average Mass":410.642,"Monoisotopic Mass":410.31848}
{"CAS":"12031-12-8","Substance Name":"Lanthanum manganese oxide (LaMnO3)"}
{"CAS":"24981-14-4","Substance Name":"Polyvinyl fluoride","Molecular Formula":"(C2H3F)n","SMILES":"FC(-*)C-* |$;;star_e;;star_e$,lp:0:3,Sg:n:2,0,1,4,3::ht|"}
{"CAS":"8004-87-3","Substance Name":"C.I. Basic Violet 1"}
{"CAS":"78756-61-3","Substance Name":"Alifedrine","IUPAC Name":"1-Cyclohexyl-3-{[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino}propan-1-one","Molecular Formula":"C18H27NO2","SMILES":"C[C@H](NCCC(=O)C1CCCCC1)[C@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C18H27NO2/c1-14(18(21)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15/h3,6-7,10-11,14-15,18-19,21H,2,4-5,8-9,12-13H2,1H3/t14-,18-/m0/s1","InChIKey":"UEELVIXXTBPOCF-KSSFIOAISA-N","Average Mass":289.419,"Monoisotopic Mass":289.20418}
{"CAS":"116-09-6","Substance Name":"Hydroxyacetone","IUPAC Name":"1-Hydroxypropan-2-one","Molecular Formula":"C3H6O2","SMILES":"CC(=O)CO","InChI":"InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3","InChIKey":"XLSMFKSTNGKWQX-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"37081-76-8","Substance Name":"7-Hydroxyamoxapine","IUPAC Name":"2-Chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepin-7-ol","Molecular Formula":"C17H16ClN3O2","SMILES":"OC1=CC2=C(C=C1)N=C(N1CCNCC1)C1=C(O2)C=CC(Cl)=C1","InChI":"InChI=1S/C17H16ClN3O2/c18-11-1-4-15-13(9-11)17(21-7-5-19-6-8-21)20-14-3-2-12(22)10-16(14)23-15/h1-4,9-10,19,22H,5-8H2","InChIKey":"MEUGUMOVYNSGEW-UHFFFAOYSA-N","Average Mass":329.78,"Monoisotopic Mass":329.0931}
{"CAS":"119-26-6","Substance Name":"2,4-Dinitrophenylhydrazine","IUPAC Name":"(2,4-Dinitrophenyl)hydrazine","Molecular Formula":"C6H6N4O4","SMILES":"NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2","InChIKey":"HORQAOAYAYGIBM-UHFFFAOYSA-N","Average Mass":198.138,"Monoisotopic Mass":198.0389}
{"CAS":"4314-63-0","Substance Name":"4-Lysergic acid morpholide","IUPAC Name":"(6-Methyl-9,10-didehydroergolin-8beta-yl)(morpholin-4-yl)methanone","Molecular Formula":"C20H23N3O2","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N1CCOCC1","InChI":"InChI=1S/C20H23N3O2/c1-22-12-14(20(24)23-5-7-25-8-6-23)9-16-15-3-2-4-17-19(15)13(11-21-17)10-18(16)22/h2-4,9,11,14,18,21H,5-8,10,12H2,1H3/t14-,18-/m1/s1","InChIKey":"OTQWCDNEJVKXKG-RDTXWAMCSA-N","Average Mass":337.423,"Monoisotopic Mass":337.17903}
{"CAS":"8002-03-7","Substance Name":"Peanut oil"}
{"CAS":"1305-84-6","Substance Name":"Calcium selenide (CaSe)","IUPAC Name":"(Selenido)calcium","Molecular Formula":"CaSe","SMILES":"[Ca]=[Se]","InChI":"InChI=1S/Ca.Se","InChIKey":"AHMCFSORHHSTSB-UHFFFAOYSA-N","Average Mass":119.049,"Monoisotopic Mass":119.87911}
{"CAS":"180916-16-9","Substance Name":"Lasofoxifene","IUPAC Name":"(5R,6S)-6-Phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-ol","Molecular Formula":"C28H31NO2","SMILES":"OC1=CC2=C(C=C1)[C@H]([C@H](CC2)C1=CC=CC=C1)C1=CC=C(OCCN2CCCC2)C=C1","InChI":"InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1","InChIKey":"GXESHMAMLJKROZ-IAPPQJPRSA-N","Average Mass":413.561,"Monoisotopic Mass":413.23548}
{"CAS":"107008-28-6","Substance Name":"5-Methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole butanedioate (1:1)","IUPAC Name":"Butanedioic acid--5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole (1/1)","Molecular Formula":"C18H22N2O5","SMILES":"OC(=O)CCC(O)=O.COC1=CC2=C(NC=C2C2=CCNCC2)C=C1","InChI":"InChI=1S/C14H16N2O.C4H6O4/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10;5-3(6)1-2-4(7)8/h2-4,8-9,15-16H,5-7H2,1H3;1-2H2,(H,5,6)(H,7,8)","InChIKey":"AFNQSRYIQUAMNM-UHFFFAOYSA-N","Average Mass":346.383,"Monoisotopic Mass":346.15287}
{"CAS":"32361-10-7","Substance Name":"4-Chlorotestosterone caproate","Molecular Formula":"C25H37ClO3","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(Cl)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCC","InChI":"InChI=1S/C25H37ClO3/c1-4-5-6-7-22(28)29-21-11-10-17-16-8-9-19-23(26)20(27)13-15-24(19,2)18(16)12-14-25(17,21)3/h16-18,21H,4-15H2,1-3H3/t16-,17-,18-,21-,24+,25-/m0/s1","InChIKey":"OMNUNHQDARKLSM-HXLKARCQSA-N","Average Mass":421.02,"Monoisotopic Mass":420.24312}
{"CAS":"434-16-2","Substance Name":"7,8-Didehydrocholesterol","IUPAC Name":"Cholesta-5,7-dien-3beta-ol","Molecular Formula":"C27H44O","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1","InChIKey":"UCTLRSWJYQTBFZ-DDPQNLDTSA-N","Average Mass":384.648,"Monoisotopic Mass":384.33922}
{"CAS":"485-47-2","Substance Name":"Ninhydrin","IUPAC Name":"2,2-Dihydroxy-1H-indene-1,3(2H)-dione","Molecular Formula":"C9H6O4","SMILES":"OC1(O)C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H","InChIKey":"FEMOMIGRRWSMCU-UHFFFAOYSA-N","Average Mass":178.143,"Monoisotopic Mass":178.02661}
{"CAS":"20830-75-5","Substance Name":"Digoxin","IUPAC Name":"3beta-{[2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide","Molecular Formula":"C41H64O14","SMILES":"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C","InChI":"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1","InChIKey":"LTMHDMANZUZIPE-PUGKRICDSA-N","Average Mass":780.949,"Monoisotopic Mass":780.42961}
{"CAS":"23132-17-4","Substance Name":"6H-Dibenzo[b,d]pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, 1-acetate, (6aR,10aR)-","IUPAC Name":"(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-yl acetate","Molecular Formula":"C23H32O3","SMILES":"[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(OC2(C)C)C=C(CCCCC)C=C1OC(C)=O","InChI":"InChI=1S/C23H32O3/c1-6-7-8-9-17-13-20(25-16(3)24)22-18-12-15(2)10-11-19(18)23(4,5)26-21(22)14-17/h12-14,18-19H,6-11H2,1-5H3/t18-,19-/m1/s1","InChIKey":"DEWSJDIJFWQLOA-RTBURBONSA-N","Average Mass":356.506,"Monoisotopic Mass":356.23514}
{"CAS":"4613-38-1","Substance Name":"cis-Geranic acid","IUPAC Name":"(2Z)-3,7-Dimethylocta-2,6-dienoic acid","Molecular Formula":"C10H16O2","SMILES":"CC(C)=CCC\\C(C)=C/C(O)=O","InChI":"InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-","InChIKey":"ZHYZQXUYZJNEHD-CLFYSBASSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"67-56-1","Substance Name":"Methanol","IUPAC Name":"Methanol","Molecular Formula":"CH4O","SMILES":"CO","InChI":"InChI=1S/CH4O/c1-2/h2H,1H3","InChIKey":"OKKJLVBELUTLKV-UHFFFAOYSA-N","Average Mass":32.042,"Monoisotopic Mass":32.02622}
{"CAS":"134-03-2","Substance Name":"Sodium L-ascorbate","IUPAC Name":"Sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate (non-preferred name)","Molecular Formula":"C6H7NaO6","SMILES":"[Na+].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-]","InChI":"InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1","InChIKey":"PPASLZSBLFJQEF-RXSVEWSESA-M","Average Mass":198.106,"Monoisotopic Mass":198.01403}
{"CAS":"120-71-8","Substance Name":"2-Methoxy-5-methylaniline","IUPAC Name":"2-Methoxy-5-methylaniline","Molecular Formula":"C8H11NO","SMILES":"COC1=CC=C(C)C=C1N","InChI":"InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3","InChIKey":"WXWCDTXEKCVRRO-UHFFFAOYSA-N","Average Mass":137.182,"Monoisotopic Mass":137.08406}
{"CAS":"NOCAS_1337130","Substance Name":"Triangulene","Molecular Formula":"C22H12","SMILES":"[CH]1C2=CC=CC3=C2C2=C4C([CH]3)=CC=CC4=CC3=CC=CC1=C23","InChI":"InChI=1S/C22H12/c1-4-13-10-15-6-2-8-17-12-18-9-3-7-16-11-14(5-1)19(13)22(20(15)17)21(16)18/h1-12H","InChIKey":"YUXIWEBPPQSVAK-UHFFFAOYSA-N","Average Mass":276.338,"Monoisotopic Mass":276.0939}
{"CAS":"7783-52-0","Substance Name":"Indium fluoride (InF3)","IUPAC Name":"Indium trifluoride","Molecular Formula":"F3In","SMILES":"F[In](F)F","InChI":"InChI=1S/3FH.In/h3*1H;/q;;;+3/p-3","InChIKey":"JNLSTWIBJFIVHZ-UHFFFAOYSA-K","Average Mass":171.813,"Monoisotopic Mass":171.89909}
{"CAS":"70050-78-1","Substance Name":"Protostane","Molecular Formula":"C30H54","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28+,29+,30+/m1/s1","InChIKey":"OORMXZNMRWBSTK-XJIBWFFZSA-N","Average Mass":414.762,"Monoisotopic Mass":414.42255}
{"CAS":"1613-51-0","Substance Name":"Thiane","IUPAC Name":"Thiane","Molecular Formula":"C5H10S","SMILES":"C1CCSCC1","InChI":"InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2","InChIKey":"YPWFISCTZQNZAU-UHFFFAOYSA-N","Average Mass":102.2,"Monoisotopic Mass":102.05032}
{"CAS":"133407-82-6","Substance Name":"MG132","IUPAC Name":"N-[(Benzyloxy)carbonyl]-L-leucyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-L-leucinamide","Molecular Formula":"C26H41N3O5","SMILES":"CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O","InChI":"InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1","InChIKey":"TZYWCYJVHRLUCT-VABKMULXSA-N","Average Mass":475.63,"Monoisotopic Mass":475.30462}
{"CAS":"693-13-0","Substance Name":"Diisopropylcarbodiimide","IUPAC Name":"N,N'-Di(propan-2-yl)methanediimine","Molecular Formula":"C7H14N2","SMILES":"CC(C)N=C=NC(C)C","InChI":"InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3","InChIKey":"BDNKZNFMNDZQMI-UHFFFAOYSA-N","Average Mass":126.203,"Monoisotopic Mass":126.1157}
{"CAS":"24959-67-9","Substance Name":"Bromide","IUPAC Name":"Bromide","Molecular Formula":"Br","SMILES":"[Br-]","InChI":"InChI=1S/BrH/h1H/p-1","InChIKey":"CPELXLSAUQHCOX-UHFFFAOYSA-M","Average Mass":79.905,"Monoisotopic Mass":78.91889}
{"CAS":"30377-37-8","Substance Name":"2,8-Dihydroxyadenine","IUPAC Name":"6-Amino-1H-purine-2,8(7H,9H)-dione","Molecular Formula":"C5H5N5O2","SMILES":"NC1=C2NC(=O)NC2=NC(=O)N1","InChI":"InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)","InChIKey":"XFBOJHLYDJZYSP-UHFFFAOYSA-N","Average Mass":167.128,"Monoisotopic Mass":167.04432}
{"CAS":"852626-89-2","Substance Name":"Samidorphan","Molecular Formula":"C21H26N2O4","SMILES":"NC(=O)C1=C(O)C2=C(C[C@H]3N(CC4CC4)CC[C@@]22CC(=O)CC[C@@]32O)C=C1","InChI":"InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1","InChIKey":"RYIDHLJADOKWFM-MAODMQOUSA-N","Average Mass":370.449,"Monoisotopic Mass":370.18926}
{"CAS":"72-03-7","Substance Name":"Propanoate","IUPAC Name":"Propanoate","Molecular Formula":"C3H5O2","SMILES":"CCC([O-])=O","InChI":"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1","InChIKey":"XBDQKXXYIPTUBI-UHFFFAOYSA-M","Average Mass":73.072,"Monoisotopic Mass":73.0295}
{"CAS":"17575-22-3","Substance Name":"Lanatoside C","IUPAC Name":"3beta-{[beta-D-Glucopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy\n-5beta-card-20(22)-enolide","Molecular Formula":"C49H76O20","SMILES":"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1","InChI":"InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1","InChIKey":"JAYAGJDXJIDEKI-PTGWOZRBSA-N","Average Mass":985.127,"Monoisotopic Mass":984.49299}
{"CAS":"754-10-9","Substance Name":"Propanamide, 2,2-dimethyl-","IUPAC Name":"2,2-Dimethylpropanamide","Molecular Formula":"C5H11NO","SMILES":"CC(C)(C)C(N)=O","InChI":"InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)","InChIKey":"XIPFMBOWZXULIA-UHFFFAOYSA-N","Average Mass":101.149,"Monoisotopic Mass":101.08406}
{"CAS":"54995-24-3","Substance Name":"4,5-Dimercapto-1,3-dithiole-2-thione sodium salt (1:2)","Molecular Formula":"C3Na2S5","SMILES":"[Na+].[Na+].[S-]C1=C([S-])SC(=S)S1","InChI":"InChI=1S/C3H2S5.2Na/c4-1-2(5)8-3(6)7-1;;/h4-5H;;/q;2*+1/p-2","InChIKey":"GWQKWWNXXIROOM-UHFFFAOYSA-L","Average Mass":242.31,"Monoisotopic Mass":241.83989}
{"CAS":"1259305-29-7","Substance Name":"Aripiprazole lauroxil","IUPAC Name":"[7-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methyl dodecanoate","Molecular Formula":"C36H51Cl2N3O4","SMILES":"CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(OCCCCN1CCN(CC1)C1=C(Cl)C(Cl)=CC=C1)C=C2","InChI":"InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3","InChIKey":"DDINXHAORAAYAD-UHFFFAOYSA-N","Average Mass":660.72,"Monoisotopic Mass":659.32566}
{"CAS":"NOCAS_1027487","Substance Name":"(1S)-1-(furan-2-yl)undecan-1-ol","Molecular Formula":"C15H26O2","SMILES":"CCCCCCCCCC[C@H](O)C1=CC=CO1","InChI":"InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-11-14(16)15-12-10-13-17-15/h10,12-14,16H,2-9,11H2,1H3/t14-/m0/s1","InChIKey":"XDKMPPWBMLMXLH-AWEZNQCLSA-N","Average Mass":238.371,"Monoisotopic Mass":238.19328}
{"CAS":"5785-58-0","Substance Name":"Methylclostebol","IUPAC Name":"4-Chloro-17beta-hydroxy-17alpha-methylandrost-4-en-3-one","Molecular Formula":"C20H29ClO2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Cl)C(=O)CC[C@]12C","InChI":"InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1","InChIKey":"SOMOGWLYTLQJGT-XMUHMHRVSA-N","Average Mass":336.9,"Monoisotopic Mass":336.18561}
{"CAS":"468712-10-9","Substance Name":"O-Butyl S-[2-(diethylamino)ethyl] methylphosphonothioate","Molecular Formula":"C11H26NO2PS","SMILES":"CCCCOP(C)(=O)SCCN(CC)CC","InChI":"InChI=1/C11H26NO2PS/c1-5-8-10-14-15(4,13)16-11-9-12(6-2)7-3/h5-11H2,1-4H3","InChIKey":"BTVFLPKWKJBKNN-UHFFFAOYNA-N","Average Mass":267.37,"Monoisotopic Mass":267.14219}
{"CAS":"3688-53-7","Substance Name":"AF-2","IUPAC Name":"(2Z)-2-(Furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide","Molecular Formula":"C11H8N2O5","SMILES":"NC(=O)C(=C/C1=CC=C(O1)[N+]([O-])=O)\\C1=CC=CO1","InChI":"InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-","InChIKey":"LYAHJFZLDZDIOH-VURMDHGXSA-N","Average Mass":248.194,"Monoisotopic Mass":248.04332}
{"CAS":"84-01-5","Substance Name":"Chlorproethazine","IUPAC Name":"3-(2-Chloro-10H-phenothiazin-10-yl)-N,N-diethylpropan-1-amine","Molecular Formula":"C19H23ClN2S","SMILES":"CCN(CC)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3","InChIKey":"DBOUGBAQLIXZLV-UHFFFAOYSA-N","Average Mass":346.92,"Monoisotopic Mass":346.12705}
{"CAS":"632-22-4","Substance Name":"Tetramethylurea","IUPAC Name":"N,N,N',N'-Tetramethylurea","Molecular Formula":"C5H12N2O","SMILES":"CN(C)C(=O)N(C)C","InChI":"InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3","InChIKey":"AVQQQNCBBIEMEU-UHFFFAOYSA-N","Average Mass":116.164,"Monoisotopic Mass":116.09496}
{"CAS":"25122-46-7","Substance Name":"Clobetasol propionate","IUPAC Name":"21-Chloro-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate","Molecular Formula":"C25H32ClFO5","SMILES":"CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl","InChI":"InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1","InChIKey":"CBGUOGMQLZIXBE-XGQKBEPLSA-N","Average Mass":466.97,"Monoisotopic Mass":466.19223}
{"CAS":"101-62-2","Substance Name":"Phenamidine","IUPAC Name":"4,4'-Oxydi(benzene-1-carboximidamide)","Molecular Formula":"C14H14N4O","SMILES":"NC(=N)C1=CC=C(OC2=CC=C(C=C2)C(N)=N)C=C1","InChI":"InChI=1S/C14H14N4O/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)","InChIKey":"DMABBVCVVXMJDH-UHFFFAOYSA-N","Average Mass":254.293,"Monoisotopic Mass":254.11676}
{"CAS":"140-67-0","Substance Name":"Estragole","IUPAC Name":"1-Methoxy-4-(prop-2-en-1-yl)benzene","Molecular Formula":"C10H12O","SMILES":"COC1=CC=C(CC=C)C=C1","InChI":"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3","InChIKey":"ZFMSMUAANRJZFM-UHFFFAOYSA-N","Average Mass":148.205,"Monoisotopic Mass":148.08882}
{"CAS":"920-46-7","Substance Name":"Methacryloyl chloride","IUPAC Name":"2-Methylprop-2-enoyl chloride","Molecular Formula":"C4H5ClO","SMILES":"CC(=C)C(Cl)=O","InChI":"InChI=1S/C4H5ClO/c1-3(2)4(5)6/h1H2,2H3","InChIKey":"VHRYZQNGTZXDNX-UHFFFAOYSA-N","Average Mass":104.53,"Monoisotopic Mass":104.00289}
{"CAS":"755037-03-7","Substance Name":"Regorafenib","IUPAC Name":"4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide","Molecular Formula":"C21H15ClF4N4O3","SMILES":"CNC(=O)C1=NC=CC(OC2=CC(F)=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1","InChI":"InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)","InChIKey":"FNHKPVJBJVTLMP-UHFFFAOYSA-N","Average Mass":482.82,"Monoisotopic Mass":482.07688}
{"CAS":"483-44-3","Substance Name":"9-Methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-8-ol","IUPAC Name":"(6aS)-9-Methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-8-ol","Molecular Formula":"C19H19NO4","SMILES":"[H][C@@]12CC3=C(CN1CCC1=CC(OC)=C(O)C=C21)C1=C(OCO1)C=C3","InChI":"InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1","InChIKey":"FVXCQULKSPVRPK-HNNXBMFYSA-N","Average Mass":325.364,"Monoisotopic Mass":325.13141}
{"CAS":"541-46-8","Substance Name":"Butanamide, 3-methyl-","IUPAC Name":"3-Methylbutanamide","Molecular Formula":"C5H11NO","SMILES":"CC(C)CC(N)=O","InChI":"InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)","InChIKey":"SANOUVWGPVYVAV-UHFFFAOYSA-N","Average Mass":101.149,"Monoisotopic Mass":101.08406}
{"CAS":"7791-26-6","Substance Name":"Uranium chloride oxide (UO2Cl2)","IUPAC Name":"Uranium(6+) chloride oxide (1/2/2)","Molecular Formula":"Cl2O2U","SMILES":"[O--].[O--].[Cl-].[Cl-].[U+6]","InChI":"InChI=1S/2ClH.2O.U/h2*1H;;;/q;;2*-2;+6/p-2","InChIKey":"GVVUANRQJSIMNB-UHFFFAOYSA-L","Average Mass":340.93,"Monoisotopic Mass":339.97832}
{"CAS":"2948-76-7","Substance Name":"Fisetinidin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-1-benzopyran-1-ium chloride","Molecular Formula":"C15H11ClO5","SMILES":"[Cl-].OC1=CC2=[O+]C(=C(O)C=C2C=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O5.ClH/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9;/h1-7H,(H3-,16,17,18,19);1H","InChIKey":"GLSBVYMMIPVYDC-UHFFFAOYSA-N","Average Mass":306.7,"Monoisotopic Mass":306.0295}
{"CAS":"7440-63-3","Substance Name":"Xenon","IUPAC Name":"Xenon","Molecular Formula":"Xe","SMILES":"[Xe]","InChI":"InChI=1S/Xe","InChIKey":"FHNFHKCVQCLJFQ-UHFFFAOYSA-N","Average Mass":131.293,"Monoisotopic Mass":131.90416}
{"CAS":"10124-36-4","Substance Name":"Cadmium sulfate (1:1)","IUPAC Name":"Cadmium sulfate","Molecular Formula":"CdO4S","SMILES":"[Cd++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"QCUOBSQYDGUHHT-UHFFFAOYSA-L","Average Mass":208.47,"Monoisotopic Mass":209.8551}
{"CAS":"170847-18-4","Substance Name":"1-Amino-5-phosphono-1-indanecarboxylic acid","Molecular Formula":"C10H12NO5P","SMILES":"NC1(CCC2=CC(=CC=C12)P(O)(O)=O)C(O)=O","InChI":"InChI=1/C10H12NO5P/c11-10(9(12)13)4-3-6-5-7(17(14,15)16)1-2-8(6)10/h1-2,5H,3-4,11H2,(H,12,13)(H2,14,15,16)","InChIKey":"ZNQZXIHSJUDIKL-UHFFFAOYSA-N","Average Mass":257.182,"Monoisotopic Mass":257.04531}
{"CAS":"13598-22-6","Substance Name":"Beryllium sulfide (BeS)","IUPAC Name":"(Sulfido)beryllium","Molecular Formula":"BeS","SMILES":"[Be]=S","InChI":"InChI=1S/Be.S","InChIKey":"FQDSYGKTHDFFCM-UHFFFAOYSA-N","Average Mass":41.07,"Monoisotopic Mass":40.98425}
{"CAS":"7262-75-1","Substance Name":"Lefetamine","IUPAC Name":"(1R)-N,N-Dimethyl-1,2-diphenylethan-1-amine","Molecular Formula":"C16H19N","SMILES":"CN(C)[C@H](CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3/t16-/m1/s1","InChIKey":"YEJZJVJJPVZXGX-MRXNPFEDSA-N","Average Mass":225.335,"Monoisotopic Mass":225.15175}
{"CAS":"27174-07-8","Substance Name":"trans-Coutaric acid","IUPAC Name":"(2R,3R)-2-Hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid","Molecular Formula":"C13H12O8","SMILES":"O[C@H]([C@@H](OC(=O)\\C=C\\C1=CC=C(O)C=C1)C(O)=O)C(O)=O","InChI":"InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+/t10-,11-/m1/s1","InChIKey":"INYJZRKTYXTZHP-NNPIPJJVSA-N","Average Mass":296.231,"Monoisotopic Mass":296.05322}
{"CAS":"1109-15-5","Substance Name":"Tris(pentafluorophenyl)borane","IUPAC Name":"Tris(pentafluorophenyl)borane","Molecular Formula":"C18BF15","SMILES":"FC1=C(F)C(F)=C(B(C2=C(F)C(F)=C(F)C(F)=C2F)C2=C(F)C(F)=C(F)C(F)=C2F)C(F)=C1F","InChI":"InChI=1S/C18BF15/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25","InChIKey":"OBAJXDYVZBHCGT-UHFFFAOYSA-N","Average Mass":511.98,"Monoisotopic Mass":511.98535}
{"CAS":"919-86-8","Substance Name":"Demeton-S-methyl","IUPAC Name":"S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl phosphorothioate","Molecular Formula":"C6H15O3PS2","SMILES":"CCSCCSP(=O)(OC)OC","InChI":"InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3","InChIKey":"WEBQKRLKWNIYKK-UHFFFAOYSA-N","Average Mass":230.28,"Monoisotopic Mass":230.02002}
{"CAS":"488-17-5","Substance Name":"3-Methyl-1,2-benzenediol","IUPAC Name":"3-Methylbenzene-1,2-diol","Molecular Formula":"C7H8O2","SMILES":"CC1=C(O)C(O)=CC=C1","InChI":"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","InChIKey":"PGSWEKYNAOWQDF-UHFFFAOYSA-N","Average Mass":124.139,"Monoisotopic Mass":124.05243}
{"CAS":"38391-29-6","Substance Name":"15-Hydroxydehydroisoandrosterone","IUPAC Name":"3beta,15alpha-Dihydroxyandrost-5-en-17-one","Molecular Formula":"C19H28O3","SMILES":"[H][C@@]12[C@@H](O)CC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h3,12-15,17,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,17+,18-,19+/m0/s1","InChIKey":"SWXQUEHVFFSZOW-CRYRVXFVSA-N","Average Mass":304.43,"Monoisotopic Mass":304.20385}
{"CAS":"764-05-6","Substance Name":"Cyanogen azide ((CN)(N3))","IUPAC Name":"Carbononitridic azide","Molecular Formula":"CN4","SMILES":"[N-]=[N+]=NC#N","InChI":"InChI=1S/CN4/c2-1-4-5-3","InChIKey":"KWEDUNSJJZVRKR-UHFFFAOYSA-N","Average Mass":68.039,"Monoisotopic Mass":68.0123}
{"CAS":"2088321-44-0","Substance Name":"β-D-Glucopyranose, cyclic 3,6-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)","Molecular Formula":"C27H22O18","SMILES":"O[C@@H]1[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2","InChI":"InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1","InChIKey":"TUSDEZXZIZRFGC-XIGLUPEJSA-N","Average Mass":634.455,"Monoisotopic Mass":634.08061}
{"CAS":"639-48-5","Substance Name":"Nicomorphine","IUPAC Name":"17-Methyl-5alpha,6alpha-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dipyridine-3-carboxylate","Molecular Formula":"C29H25N3O5","SMILES":"CN1CC[C@]23[C@H]4OC5=C(OC(=O)C6=CN=CC=C6)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4OC(=O)C1=CN=CC=C1)=C35","InChI":"InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1","InChIKey":"HNDXBGYRMHRUFN-CIVUWBIHSA-N","Average Mass":495.535,"Monoisotopic Mass":495.17942}
{"CAS":"112-06-1","Substance Name":"Heptyl acetate","IUPAC Name":"Heptyl acetate","Molecular Formula":"C9H18O2","SMILES":"CCCCCCCOC(C)=O","InChI":"InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3","InChIKey":"ZCZSIDMEHXZRLG-UHFFFAOYSA-N","Average Mass":158.241,"Monoisotopic Mass":158.13068}
{"CAS":"1498978-47-4","Substance Name":"2C-iP","Molecular Formula":"C13H21NO2","SMILES":"COC1=CC(CCN)=C(OC)C=C1C(C)C","InChI":"InChI=1S/C13H21NO2/c1-9(2)11-8-12(15-3)10(5-6-14)7-13(11)16-4/h7-9H,5-6,14H2,1-4H3","InChIKey":"XUGPCRRUMVWELT-UHFFFAOYSA-N","Average Mass":223.316,"Monoisotopic Mass":223.15723}
{"CAS":"101312-92-9","Substance Name":"Valnemulin","IUPAC Name":"(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-methyl-1-(D-valylamino)propan-2-yl]sulfanyl}acetate","Molecular Formula":"C31H52N2O5S","SMILES":"CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3","InChI":"InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1","InChIKey":"LLYYNOVSVPBRGV-MVNKZKPCSA-N","Average Mass":564.83,"Monoisotopic Mass":564.35969}
{"CAS":"14542-23-5","Substance Name":"Fluorite (CaF2)"}
{"CAS":"13776-58-4","Substance Name":"Xenone trioxide","IUPAC Name":"Tris(oxido)xenon","Molecular Formula":"O3Xe","SMILES":"O=[Xe](=O)=O","InChI":"InChI=1S/O3Xe/c1-4(2)3","InChIKey":"ZWAWYSBJNBVQHP-UHFFFAOYSA-N","Average Mass":179.29,"Monoisotopic Mass":179.8889}
{"CAS":"133208-93-2","Substance Name":"Ibrolipim","IUPAC Name":"Diethyl ({4-[(4-bromo-2-cyanophenyl)carbamoyl]phenyl}methyl)phosphonate","Molecular Formula":"C19H20BrN2O4P","SMILES":"CCOP(=O)(CC1=CC=C(C=C1)C(=O)NC1=C(C=C(Br)C=C1)C#N)OCC","InChI":"InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)","InChIKey":"KPRTURMJVWXURQ-UHFFFAOYSA-N","Average Mass":451.257,"Monoisotopic Mass":450.03441}
{"CAS":"12770-97-7","Substance Name":"2,4-Oxazolidinedione","IUPAC Name":"1,3-Oxazolidine-2,4-dione","Molecular Formula":"C3H3NO3","SMILES":"O=C1COC(=O)N1","InChI":"InChI=1S/C3H3NO3/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)","InChIKey":"COWNFYYYZFRNOY-UHFFFAOYSA-N","Average Mass":101.061,"Monoisotopic Mass":101.01129}
{"CAS":"312606-87-4","Substance Name":"8-Quinolinyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate","Molecular Formula":"C22H22N2O4S","SMILES":"CC1=C(C=C(C=C1)C(=O)OC1=CC=CC2=C1N=CC=C2)S(=O)(=O)N1CCCCC1","InChI":"InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3","InChIKey":"WORIMYADZQJWOU-UHFFFAOYSA-N","Average Mass":410.49,"Monoisotopic Mass":410.13003}
{"CAS":"103-30-0","Substance Name":"trans-Stilbene","IUPAC Name":"1,1'-[(E)-Ethene-1,2-diyl]dibenzene","Molecular Formula":"C14H12","SMILES":"C(=C/C1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+","InChIKey":"PJANXHGTPQOBST-VAWYXSNFSA-N","Average Mass":180.25,"Monoisotopic Mass":180.0939}
{"CAS":"139-13-9","Substance Name":"Nitrilotriacetic acid","IUPAC Name":"2,2',2''-Nitrilotriacetic acid","Molecular Formula":"C6H9NO6","SMILES":"OC(=O)CN(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)","InChIKey":"MGFYIUFZLHCRTH-UHFFFAOYSA-N","Average Mass":191.139,"Monoisotopic Mass":191.04299}
{"CAS":"56749-84-9","Substance Name":"Magnapen","IUPAC Name":"(2S,5R,6R)-6-{[(2S)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid--(2S,5R,6R)-6-{[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]ami\nno}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (1/1)","Molecular Formula":"C35H36ClFN6O9S2","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@@H](N)C1=CC=CC=C1)C(O)=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1F)C(O)=O","InChI":"InChI=1S/C19H17ClFN3O5S.C16H19N3O4S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t13-,14+,17-;9-,10+,11-,14+/m10/s1","InChIKey":"MRHKOEQOYWPVKY-LGHZNYKCSA-N","Average Mass":803.27,"Monoisotopic Mass":802.16578}
{"CAS":"65847-85-0","Substance Name":"Morniflumate","IUPAC Name":"2-(Morpholin-4-yl)ethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate","Molecular Formula":"C19H20F3N3O3","SMILES":"FC(F)(F)C1=CC(NC2=NC=CC=C2C(=O)OCCN2CCOCC2)=CC=C1","InChI":"InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)","InChIKey":"LDXSPUSKBDTEKA-UHFFFAOYSA-N","Average Mass":395.382,"Monoisotopic Mass":395.14568}
{"CAS":"119302-91-9","Substance Name":"Rocuronium bromide","IUPAC Name":"17beta-(Acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5alpha-androstane bromide","Molecular Formula":"C32H53BrN2O4","SMILES":"[Br-].CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1","InChI":"InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1","InChIKey":"OYTJKRAYGYRUJK-FMCCZJBLSA-M","Average Mass":609.69,"Monoisotopic Mass":608.31887}
{"CAS":"55130-03-5","Substance Name":"Xenon monochloride","Molecular Formula":"ClXe","SMILES":"Cl[Xe]","InChI":"InChI=1S/ClXe/c1-2","InChIKey":"HGCGQDMQKGRJNO-UHFFFAOYSA-N","Average Mass":166.74,"Monoisotopic Mass":166.87301}
{"CAS":"219963-52-7","Substance Name":"N-(2,5-Dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide","Molecular Formula":"C17H18Br2FN3O3S","SMILES":"COC1=C(C=C(C=C1)S(=O)(=O)NC1=C(Br)C(F)=CC(Br)=C1)N1CCNCC1","InChI":"InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3","InChIKey":"BLWHAZZXRHTFJE-UHFFFAOYSA-N","Average Mass":523.22,"Monoisotopic Mass":520.94197}
{"CAS":"8032-32-4","Substance Name":"Ligroine"}
{"CAS":"96-09-3","Substance Name":"Styrene oxide","IUPAC Name":"2-Phenyloxirane","Molecular Formula":"C8H8O","SMILES":"C1OC1C1=CC=CC=C1","InChI":"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","InChIKey":"AWMVMTVKBNGEAK-UHFFFAOYSA-N","Average Mass":120.151,"Monoisotopic Mass":120.05751}
{"CAS":"358-52-1","Substance Name":"Hexapropymate [INN:BAN:DCF]","IUPAC Name":"1-(Prop-2-yn-1-yl)cyclohexyl carbamate","Molecular Formula":"C10H15NO2","SMILES":"NC(=O)OC1(CC#C)CCCCC1","InChI":"InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)","InChIKey":"MIRHIEAGDGUXKL-UHFFFAOYSA-N","Average Mass":181.235,"Monoisotopic Mass":181.11028}
{"CAS":"2492423-29-5","Substance Name":"Molnupiravir","Molecular Formula":"C13H19N3O7","SMILES":"CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C\\C(NC1=O)=N\\O","InChI":"InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1","InChIKey":"HTNPEHXGEKVIHG-QCNRFFRDSA-N","Average Mass":329.309,"Monoisotopic Mass":329.1223}
{"CAS":"NOCAS_1337144","Substance Name":"N-Methyl-1,2,3,4,9,9a-hexahydro-4aH-fluoren-4a-amine","Molecular Formula":"C14H19N","SMILES":"CNC12CCCCC1CC1=C2C=CC=C1","InChI":"InChI=1/C14H19N/c1-15-14-9-5-4-7-12(14)10-11-6-2-3-8-13(11)14/h2-3,6,8,12,15H,4-5,7,9-10H2,1H3","InChIKey":"KQLIVVYSTDBTMZ-UHFFFAOYNA-N","Average Mass":201.313,"Monoisotopic Mass":201.15175}
{"CAS":"77-65-6","Substance Name":"Carbromal","IUPAC Name":"2-Bromo-N-carbamoyl-2-ethylbutanamide","Molecular Formula":"C7H13BrN2O2","SMILES":"CCC(Br)(CC)C(=O)NC(N)=O","InChI":"InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)","InChIKey":"OPNPQXLQERQBBV-UHFFFAOYSA-N","Average Mass":237.097,"Monoisotopic Mass":236.01604}
{"CAS":"14737-89-4","Substance Name":"(E)-3,4-Dimethoxycinnamic acid","IUPAC Name":"(2E)-3-(3,4-Dimethoxyphenyl)prop-2-enoic acid","Molecular Formula":"C11H12O4","SMILES":"COC1=CC=C(\\C=C\\C(O)=O)C=C1OC","InChI":"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+","InChIKey":"HJBWJAPEBGSQPR-GQCTYLIASA-N","Average Mass":208.213,"Monoisotopic Mass":208.07356}
{"CAS":"137-86-0","Substance Name":"Octotiamine","IUPAC Name":"Methyl 6-(acetylsulfanyl)-8-{[(2E)-2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-hydroxypent-2-en-3-yl]disulfanyl}octanoate","Molecular Formula":"C23H36N4O5S3","SMILES":"COC(=O)CCCCC(CCSS\\C(CCO)=C(/C)N(CC1=C(N)N=C(C)N=C1)C=O)SC(C)=O","InChI":"InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16+","InChIKey":"VJTXQHYNRDGLON-LTGZKZEYSA-N","Average Mass":544.74,"Monoisotopic Mass":544.18478}
{"CAS":"37091-66-0","Substance Name":"Azlocillin","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-({(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C20H23N5O6S","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1","InChIKey":"JTWOMNBEOCYFNV-NFFDBFGFSA-N","Average Mass":461.49,"Monoisotopic Mass":461.13691}
{"CAS":"672-13-9","Substance Name":"m-Anisaldehyde, 6-hydroxy-","IUPAC Name":"2-Hydroxy-5-methoxybenzaldehyde","Molecular Formula":"C8H8O3","SMILES":"COC1=CC(C=O)=C(O)C=C1","InChI":"InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3","InChIKey":"FZHSPPYCNDYIKD-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"745055-91-8","Substance Name":"UBP-302","IUPAC Name":"2-({3-[(2S)-2-Amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid","Molecular Formula":"C15H15N3O6","SMILES":"N[C@@H](CN1C=CC(=O)N(CC2=CC=CC=C2C(O)=O)C1=O)C(O)=O","InChI":"InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1","InChIKey":"UUIYULWYHDSXHL-NSHDSACASA-N","Average Mass":333.3,"Monoisotopic Mass":333.09609}
{"CAS":"542-05-2","Substance Name":"3-Ketoglutaric acid","IUPAC Name":"3-Oxopentanedioic acid","Molecular Formula":"C5H6O5","SMILES":"OC(=O)CC(=O)CC(O)=O","InChI":"InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)","InChIKey":"OXTNCQMOKLOUAM-UHFFFAOYSA-N","Average Mass":146.098,"Monoisotopic Mass":146.02152}
{"CAS":"205110-48-1","Substance Name":"Cethromycin","IUPAC Name":"(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-11-{[3-(quinolin-3-yl)prop-2-en-1-yl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-tr\nideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside","Molecular Formula":"C42H59N3O10","SMILES":"[H][C@@]1(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@@]1(C)OCC=CC1=CN=C2C=CC=CC2=C1","InChI":"InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1","InChIKey":"PENDGIOBPJLVBT-AMXFZXBBSA-N","Average Mass":765.945,"Monoisotopic Mass":765.42004}
{"CAS":"NOCAS_1016916","Substance Name":"N-alpha-[1-(5-fluoropentyl)-1H-indole-3-carbonyl]-L-phenylalaninamide","IUPAC Name":"Nalpha-[1-(5-Fluoropentyl)-1H-indole-3-carbonyl]-L-phenylalaninamide","Molecular Formula":"C23H26FN3O2","SMILES":"[H]C(CC1=CC=CC=C1)(NC(=O)C1=CN(CCCCCF)C2=C1C=CC=C2)C(N)=O","InChI":"InChI=1S/C23H26FN3O2/c24-13-7-2-8-14-27-16-19(18-11-5-6-12-21(18)27)23(29)26-20(22(25)28)15-17-9-3-1-4-10-17/h1,3-6,9-12,16,20H,2,7-8,13-15H2,(H2,25,28)(H,26,29)/t20-/m0/s1","InChIKey":"DDVANTXQCRMRFF-FQEVSTJZSA-N","Average Mass":395.478,"Monoisotopic Mass":395.2009}
{"CAS":"529-39-5","Substance Name":"(S)-5-(beta-D-Glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one","IUPAC Name":"(2S)-2-(4-Hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside","Molecular Formula":"C22H24O10","SMILES":"COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C[C@H](OC2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1","InChIKey":"NEPMMBQHELYZIW-YMTXFHFDSA-N","Average Mass":448.424,"Monoisotopic Mass":448.13695}
{"CAS":"NOCAS_1336092","Substance Name":"Xenon nitrate","Molecular Formula":"H2N2O6Xe","SMILES":"[XeH2].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/2NO3.H2Xe/c2*2-1(3)4;/h;;1H2/q2*-1;","InChIKey":"MONZUHXDKHZBPH-UHFFFAOYSA-N","Average Mass":257.318,"Monoisotopic Mass":257.89654}
{"CAS":"7580-59-8","Substance Name":"Dioxosuccinic acid","IUPAC Name":"Dioxobutanedioic acid","Molecular Formula":"C4H2O6","SMILES":"OC(=O)C(=O)C(=O)C(O)=O","InChI":"InChI=1S/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)","InChIKey":"BLNNXYDKWOJQGK-UHFFFAOYSA-N","Average Mass":146.054,"Monoisotopic Mass":145.98514}
{"CAS":"288-16-4","Substance Name":"Isothiazole","IUPAC Name":"1,2-Thiazole","Molecular Formula":"C3H3NS","SMILES":"S1C=CC=N1","InChI":"InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H","InChIKey":"ZLTPDFXIESTBQG-UHFFFAOYSA-N","Average Mass":85.12,"Monoisotopic Mass":84.99862}
{"CAS":"180698-18-4","Substance Name":"1-(2-Biphenylyl)piperazine","Molecular Formula":"C16H18N2","SMILES":"C1CN(CCN1)C1=C(C=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H18N2/c1-2-6-14(7-3-1)15-8-4-5-9-16(15)18-12-10-17-11-13-18/h1-9,17H,10-13H2","InChIKey":"RKRVRTJVCWZOQS-UHFFFAOYSA-N","Average Mass":238.334,"Monoisotopic Mass":238.147}
{"CAS":"936015-60-0","Substance Name":"4-Acetoxy-DiPT","IUPAC Name":"3-{2-[Di(propan-2-yl)amino]ethyl}-1H-indol-4-yl acetate","Molecular Formula":"C18H26N2O2","SMILES":"CC(C)N(CCC1=CNC2=C1C(OC(C)=O)=CC=C2)C(C)C","InChI":"InChI=1S/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3","InChIKey":"ZPAOVGZYDSXCPK-UHFFFAOYSA-N","Average Mass":302.418,"Monoisotopic Mass":302.19943}
{"CAS":"220620-09-7","Substance Name":"Tigecycline","IUPAC Name":"(4S,4aS,5aR,12aS)-9-[(N-tert-Butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C29H39N5O8","SMILES":"CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=C(NC(=O)CNC(C)(C)C)C=C4N(C)C)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O","InChI":"InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1","InChIKey":"FPZLLRFZJZRHSY-HJYUBDRYSA-N","Average Mass":585.658,"Monoisotopic Mass":585.27986}
{"CAS":"7787-33-9","Substance Name":"Barium iodide--water (1/2/2)","IUPAC Name":"Barium iodide--water (1/2/2)","Molecular Formula":"BaH4I2O2","SMILES":"O.O.[I-].[I-].[Ba++]","InChI":"InChI=1S/Ba.2HI.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2","InChIKey":"LRUCFPBOVNFNMO-UHFFFAOYSA-L","Average Mass":427.166,"Monoisotopic Mass":427.73532}
{"CAS":"NOCAS_1045911","Substance Name":"Luteophanol"}
{"CAS":"288150-92-5","Substance Name":"SB-408124","IUPAC Name":"N-(6,8-Difluoro-2-methylquinolin-4-yl)-N'-[4-(dimethylamino)phenyl]urea","Molecular Formula":"C19H18F2N4O","SMILES":"CN(C)C1=CC=C(NC(=O)NC2=C3C=C(F)C=C(F)C3=NC(C)=C2)C=C1","InChI":"InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)","InChIKey":"JTARFZSNUAGHRB-UHFFFAOYSA-N","Average Mass":356.377,"Monoisotopic Mass":356.14487}
{"CAS":"28274-57-9","Substance Name":"Methylselenic acid","IUPAC Name":"Methaneseleninic acid","Molecular Formula":"CH4O2Se","SMILES":"C[Se](O)=O","InChI":"InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)","InChIKey":"UEQANLFPOFICBH-UHFFFAOYSA-N","Average Mass":127.012,"Monoisotopic Mass":127.93765}
{"CAS":"201742-79-2","Substance Name":"Bipinnatin J","Molecular Formula":"C20H24O4","SMILES":"CC(=C)[C@@H]1CCC2=C[C@H](C\\C(C)=C/C3=CC(C)=C(O3)[C@H]1O)OC2=O","InChI":"InChI=1S/C20H24O4/c1-11(2)17-6-5-14-10-16(24-20(14)22)8-12(3)7-15-9-13(4)19(23-15)18(17)21/h7,9-10,16-18,21H,1,5-6,8H2,2-4H3/b12-7-/t16-,17-,18-/m0/s1","InChIKey":"RCFMTOJVVOOMTO-PVUOXGCVSA-N","Average Mass":328.408,"Monoisotopic Mass":328.16746}
{"CAS":"50-37-3","Substance Name":"Lysergide","IUPAC Name":"N,N-Diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C20H25N3O","SMILES":"CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1","InChI":"InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1","InChIKey":"VAYOSLLFUXYJDT-RDTXWAMCSA-N","Average Mass":323.44,"Monoisotopic Mass":323.19976}
{"CAS":"168967-99-5","Substance Name":"1-(1,3-Benzodioxol-4-yl)-N-methylpropan-2-amine","Molecular Formula":"C11H15NO2","SMILES":"CNC(C)CC1=C2OCOC2=CC=C1","InChI":"InChI=1/C11H15NO2/c1-8(12-2)6-9-4-3-5-10-11(9)14-7-13-10/h3-5,8,12H,6-7H2,1-2H3","InChIKey":"RTZIIFGBTSUSEL-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"137397-56-9","Substance Name":"Heme O","Molecular Formula":"C49H58FeN4O5","SMILES":"[Fe++].CC(C)=CCCC(C)=CCCC(C)=CCCC(O)C1=C(C)/C2=C/C3=N/C(=C\\C4=C(CCC(O)=O)C(C)=C([N-]4)/C=C4\\N=C(\\C=C\\1/[N-]\\2)C(C)=C4C=C)/C(CCC(O)=O)=C3C","InChI":"InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16?,30-18?,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;","InChIKey":"FISPASSVCDRERW-QUWIYVBDNA-L","Average Mass":838.871,"Monoisotopic Mass":838.37566}
{"CAS":"109-64-8","Substance Name":"1,3-Dibromopropane","IUPAC Name":"1,3-Dibromopropane","Molecular Formula":"C3H6Br2","SMILES":"BrCCCBr","InChI":"InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2","InChIKey":"VEFLKXRACNJHOV-UHFFFAOYSA-N","Average Mass":201.889,"Monoisotopic Mass":199.88363}
{"CAS":"13566-12-6","Substance Name":"Yttrium hydroxide--vanadium--water (1/3/1/1)","IUPAC Name":"Yttrium hydroxide--vanadium--water (1/3/1/1)","Molecular Formula":"H5O4VY","SMILES":"O.[OH-].[OH-].[OH-].[V].[Y+3]","InChI":"InChI=1S/4H2O.V.Y/h4*1H2;;/q;;;;;+3/p-3","InChIKey":"BJYLUBUMFUJZKI-UHFFFAOYSA-K","Average Mass":208.883,"Monoisotopic Mass":208.86858}
{"CAS":"13451-17-7","Substance Name":"Tellurium monoxide","Molecular Formula":"OTe","SMILES":"O=[Te]","InChI":"InChI=1S/OTe/c1-2","InChIKey":"QGMWCJPYHVWVRR-UHFFFAOYSA-N","Average Mass":143.6,"Monoisotopic Mass":145.90114}
{"CAS":"1350900-26-3","Substance Name":"8,19,30,41-Tetrakis[3,5-bis(1,1-dimethylethyl)phenyl]-45H,47H-tetraanthra[2,3-b:2′,3′-g:2′′,3′′-l:2′′′,3′′′-q]porphine","Molecular Formula":"C124H118N4","SMILES":"CC(C)(C)C1=CC(=CC(=C1)C1=C2/N=C(C3=CC4=CC5=CC=CC=C5C=C4C=C23)/C(=C2\\N\\C(\\C3=C2C=C2C=C4C=CC=CC4=CC2=C3)=C(/C2=N/C(/C3=CC4=CC5=CC=CC=C5C=C4C=C23)=C(\\C2=C3C=C4C=C5C=CC=CC5=CC4=CC3=C\\1N2)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)/C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C124H118N4/c1-117(2,3)89-49-85(50-90(65-89)118(4,5)6)105-109-97-57-77-41-69-33-25-27-35-71(69)43-79(77)59-99(97)111(125-109)106(86-51-91(119(7,8)9)66-92(52-86)120(10,11)12)113-101-61-81-45-73-37-29-31-39-75(73)47-83(81)63-103(101)115(127-113)108(88-55-95(123(19,20)21)68-96(56-88)124(22,23)24)116-104-64-84-48-76-40-32-30-38-74(76)46-82(84)62-102(104)114(128-116)107(87-53-93(121(13,14)15)67-94(54-87)122(16,17)18)112-100-60-80-44-72-36-28-26-34-70(72)42-78(80)58-98(100)110(105)126-112/h25-68,125,128H,1-24H3/b109-105-,110-105-,111-106-,112-107-,113-106-,114-107-,115-108-,116-108-","InChIKey":"CHCZXJUGGBUYQC-OZVBBUKYSA-N","Average Mass":1664.336,"Monoisotopic Mass":1662.93565}
{"CAS":"109713-79-3","Substance Name":"Neldazosin","IUPAC Name":"1-[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-hydroxybutan-1-one","Molecular Formula":"C18H25N5O4","SMILES":"COC1=CC2=NC(=NC(N)=C2C=C1OC)N1CCN(CC1)C(=O)CC(C)O","InChI":"InChI=1/C18H25N5O4/c1-11(24)8-16(25)22-4-6-23(7-5-22)18-20-13-10-15(27-3)14(26-2)9-12(13)17(19)21-18/h9-11,24H,4-8H2,1-3H3,(H2,19,20,21)","InChIKey":"IOSMPEJNAQZKJT-UHFFFAOYSA-N","Average Mass":375.429,"Monoisotopic Mass":375.19065}
{"CAS":"NOCAS_1045389","Substance Name":"Compound NJ2","Molecular Formula":"C32H25O13","SMILES":"O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C1=C(C(O)=O)C3=C4OC([C@@H](O)CC4=C(O)C=C3[O+]=C1C=C2O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C32H24O13/c33-15-3-1-11(5-19(15)37)28-21(39)7-13-17(35)9-23-25(30(13)44-28)27(32(41)42)26-24(43-23)10-18(36)14-8-22(40)29(45-31(14)26)12-2-4-16(34)20(38)6-12/h1-6,9-10,21-22,28-29,39-40H,7-8H2,(H6-,33,34,35,36,37,38,41,42)/p+1/t21-,22-,28+,29?/m0/s1","InChIKey":"VVMHZAVGHYVZHM-CBKONRTBSA-O","Average Mass":617.538,"Monoisotopic Mass":617.12897}
{"CAS":"3579-62-2","Substance Name":"Denaverine","IUPAC Name":"2-(Dimethylamino)ethyl (2-ethylbutoxy)(diphenyl)acetate","Molecular Formula":"C24H33NO3","SMILES":"CCC(CC)COC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3","InChIKey":"FPTOUQZVCUIPHY-UHFFFAOYSA-N","Average Mass":383.532,"Monoisotopic Mass":383.24604}
{"CAS":"175865-60-8","Substance Name":"Valganciclovir","IUPAC Name":"2-[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl L-valinate","Molecular Formula":"C14H22N6O5","SMILES":"CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O","InChI":"InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1","InChIKey":"WPVFJKSGQUFQAP-GKAPJAKFSA-N","Average Mass":354.367,"Monoisotopic Mass":354.16517}
{"CAS":"524-14-1","Substance Name":"Malonyl coenzyme A","IUPAC Name":"(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphos\nphahenicosan-21-oic acid (non-preferred name)","Molecular Formula":"C24H38N7O19P3S","SMILES":"CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O","InChI":"InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1","InChIKey":"LTYOQGRJFJAKNA-DVVLENMVSA-N","Average Mass":853.58,"Monoisotopic Mass":853.1156}
{"CAS":"53008-15-4","Substance Name":"alpha-D-Galactopyranuronic acid, O-6-methyl-alpha-D-galactopyranuronosyl-(1→4)-O-6-methyl-αlpha-D-galactopyranuronosyl-(1→4)-O-6-methyl-αlpha-D-galactopyranuronosyl-(1→4)-, methyl ester","Molecular Formula":"C28H42O25","SMILES":"[H][C@]1(O[C@@H]2[C@H](O)[C@@H](O)[C@@]([H])(O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@]4([H])[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4C(=O)OC)O[C@@H]3C(=O)OC)O[C@@H]2C(=O)OC)O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)OC","InChI":"InChI=1S/C28H42O25/c1-43-22(39)17-6(30)5(29)11(35)26(51-17)49-15-8(32)13(37)28(53-19(15)24(41)45-3)50-16-9(33)12(36)27(52-20(16)25(42)46-4)48-14-7(31)10(34)21(38)47-18(14)23(40)44-2/h5-21,26-38H,1-4H3/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1","InChIKey":"PHKOCTCUZMQEOT-LRVJTQDXSA-N","Average Mass":778.619,"Monoisotopic Mass":778.20152}
{"CAS":"4292-10-8","Substance Name":"Lauramidopropyl betaine","IUPAC Name":"{[3-(Dodecanoylamino)propyl](dimethyl)azaniumyl}acetate","Molecular Formula":"C19H38N2O3","SMILES":"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O","InChI":"InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)","InChIKey":"MRUAUOIMASANKQ-UHFFFAOYSA-N","Average Mass":342.524,"Monoisotopic Mass":342.28824}
{"CAS":"959-26-2","Substance Name":"bis(Hydroxyethyl) terephthalate","IUPAC Name":"Bis(2-hydroxyethyl) benzene-1,4-dicarboxylate","Molecular Formula":"C12H14O6","SMILES":"OCCOC(=O)C1=CC=C(C=C1)C(=O)OCCO","InChI":"InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2","InChIKey":"QPKOBORKPHRBPS-UHFFFAOYSA-N","Average Mass":254.238,"Monoisotopic Mass":254.07904}
{"CAS":"1084-65-7","Substance Name":"Meticrane","IUPAC Name":"6-Methyl-1,1-dioxo-1,2,3,4-tetrahydro-1-benzothiopyran-7-sulfonamide","Molecular Formula":"C10H13NO4S2","SMILES":"CC1=CC2=C(C=C1S(N)(=O)=O)S(=O)(=O)CCC2","InChI":"InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)","InChIKey":"FNQQBFNIYODEMB-UHFFFAOYSA-N","Average Mass":275.34,"Monoisotopic Mass":275.0286}
{"CAS":"50847-11-5","Substance Name":"Ibudilast","IUPAC Name":"2-Methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one","Molecular Formula":"C14H18N2O","SMILES":"CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C","InChI":"InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3","InChIKey":"ZJVFLBOZORBYFE-UHFFFAOYSA-N","Average Mass":230.311,"Monoisotopic Mass":230.14191}
{"CAS":"194798-83-9","Substance Name":"Fosfluconazole","IUPAC Name":"2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl dihydrogen phosphate","Molecular Formula":"C13H13F2N6O4P","SMILES":"OP(O)(=O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F","InChI":"InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)","InChIKey":"GHJWNRRCRIGGIO-UHFFFAOYSA-N","Average Mass":386.256,"Monoisotopic Mass":386.0704}
{"CAS":"118292-40-3","Substance Name":"Tazarotene","IUPAC Name":"Ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate","Molecular Formula":"C21H21NO2S","SMILES":"CCOC(=O)C1=CC=C(N=C1)C#CC1=CC=C2SCCC(C)(C)C2=C1","InChI":"InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3","InChIKey":"OGQICQVSFDPSEI-UHFFFAOYSA-N","Average Mass":351.46,"Monoisotopic Mass":351.1293}
{"CAS":"54063-31-9","Substance Name":"(6alpha)-6-Chloro-17-hydroxypregna-1,4-diene-3,20-dione","IUPAC Name":"6alpha-Chloro-17-hydroxypregna-1,4-diene-3,20-dione","Molecular Formula":"C21H27ClO3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@]([H])(Cl)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h4,7,10,14-16,18,25H,5-6,8-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1","InChIKey":"RNSISAJHBSCDGC-SCUQKFFVSA-N","Average Mass":362.89,"Monoisotopic Mass":362.16487}
{"CAS":"13470-26-3","Substance Name":"Vanadium bromide (VBr3)","IUPAC Name":"Vanadium(3+) tribromide","Molecular Formula":"Br3V","SMILES":"Br[V](Br)Br","InChI":"InChI=1S/3BrH.V/h3*1H;/q;;;+3/p-3","InChIKey":"ZOYIPGHJSALYPY-UHFFFAOYSA-K","Average Mass":290.654,"Monoisotopic Mass":287.69897}
{"CAS":"77-52-1","Substance Name":"(+)-Ursolic acid","IUPAC Name":"3beta-Hydroxyurs-12-en-28-oic acid","Molecular Formula":"C30H48O3","SMILES":"[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O","InChI":"InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1","InChIKey":"WCGUUGGRBIKTOS-GPOJBZKASA-N","Average Mass":456.711,"Monoisotopic Mass":456.36034}
{"CAS":"23693-42-7","Substance Name":"1-(2,4,5-Triethoxyphenyl)-2-propanamine","IUPAC Name":"1-(2,4,5-Triethoxyphenyl)propan-2-amine","Molecular Formula":"C15H25NO3","SMILES":"CCOC1=CC(OCC)=C(OCC)C=C1CC(C)N","InChI":"InChI=1/C15H25NO3/c1-5-17-13-10-15(19-7-3)14(18-6-2)9-12(13)8-11(4)16/h9-11H,5-8,16H2,1-4H3","InChIKey":"PVOHHXSVHWUAMS-UHFFFAOYSA-N","Average Mass":267.369,"Monoisotopic Mass":267.18344}
{"CAS":"26009-03-0","Substance Name":"Poly(oxycarbonylmethylene)","Molecular Formula":"(C2H2O2)n","SMILES":"*-CC(=O)O-* |$star_e;;;;;star_e$,lp:3:2,4:2,Sg:n:4,2,1,3,0,5::ht|"}
{"CAS":"78491-02-8","Substance Name":"Diazolidinyl urea","IUPAC Name":"N-[1,3-Bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-N,N'-bis(hydroxymethyl)urea","Molecular Formula":"C8H14N4O7","SMILES":"OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O","InChI":"InChI=1/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)","InChIKey":"SOROIESOUPGGFO-UHFFFAOYSA-N","Average Mass":278.221,"Monoisotopic Mass":278.08625}
{"CAS":"120373-36-6","Substance Name":"Unoprostone","IUPAC Name":"(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid (non-preferred name)","Molecular Formula":"C22H38O5","SMILES":"CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1","InChIKey":"TVHAZVBUYQMHBC-SNHXEXRGSA-N","Average Mass":382.541,"Monoisotopic Mass":382.27192}
{"CAS":"7487-88-9","Substance Name":"Magnesium sulfate anhydrous","IUPAC Name":"Magnesium sulfate","Molecular Formula":"MgO4S","SMILES":"[Mg++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"CSNNHWWHGAXBCP-UHFFFAOYSA-L","Average Mass":120.36,"Monoisotopic Mass":119.93677}
{"CAS":"590-27-2","Substance Name":"(E)-1,2-Diiodoethylene","IUPAC Name":"(E)-1,2-Diiodoethene","Molecular Formula":"C2H2I2","SMILES":"I\\C=C\\I","InChI":"InChI=1S/C2H2I2/c3-1-2-4/h1-2H/b2-1+","InChIKey":"CVOGMKGEVNGRSK-OWOJBTEDSA-N","Average Mass":279.847,"Monoisotopic Mass":279.82459}
{"CAS":"26926-09-0","Substance Name":"(S)-3-Hydroxy-3-methylglutaryl coenzyme A","IUPAC Name":"(9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lam\nbda~5~-diphosphatricosan-23-oic acid (non-preferred name)","Molecular Formula":"C27H44N7O20P3S","SMILES":"[H][C@]1(O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1","InChIKey":"CABVTRNMFUVUDM-VRHQGPGLSA-N","Average Mass":911.66,"Monoisotopic Mass":911.15747}
{"CAS":"134381-21-8","Substance Name":"Epoxomicin","IUPAC Name":"N-Acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-{(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}-L-threoninamide","Molecular Formula":"C28H50N4O7","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1","InChI":"InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1","InChIKey":"DOGIDQKFVLKMLQ-JTHVHQAWSA-N","Average Mass":554.729,"Monoisotopic Mass":554.36795}
{"CAS":"69239-40-3","Substance Name":"Cyclopenta-1,3-diene-1,2,3,4,5-pentacarbonitrile","IUPAC Name":"Cyclopenta-1,3-diene-1,2,3,4,5-pentacarbonitrile","Molecular Formula":"C10HN5","SMILES":"N#CC1C(C#N)=C(C#N)C(C#N)=C1C#N","InChI":"InChI=1S/C10HN5/c11-1-6-7(2-12)9(4-14)10(5-15)8(6)3-13/h6H","InChIKey":"SZRONZXSOSCLOK-UHFFFAOYSA-N","Average Mass":191.153,"Monoisotopic Mass":191.02319}
{"CAS":"188032-53-3","Substance Name":"2-[(2-Amino-9H-purin-6-yl)oxy]acetic acid","Molecular Formula":"C7H7N5O3","SMILES":"NC1=NC(OCC(O)=O)=C2NC=NC2=N1","InChI":"InChI=1S/C7H7N5O3/c8-7-11-5-4(9-2-10-5)6(12-7)15-1-3(13)14/h2H,1H2,(H,13,14)(H3,8,9,10,11,12)","InChIKey":"VUQLGLITEIMSRO-UHFFFAOYSA-N","Average Mass":209.165,"Monoisotopic Mass":209.05489}
{"CAS":"1314-15-4","Substance Name":"Platinic oxide","IUPAC Name":"Bis(oxido)platinum","Molecular Formula":"O2Pt","SMILES":"O=[Pt]=O","InChI":"InChI=1S/2O.Pt","InChIKey":"YKIOKAURTKXMSB-UHFFFAOYSA-N","Average Mass":227.082,"Monoisotopic Mass":226.95462}
{"CAS":"90402-40-7","Substance Name":"Abanoquil","IUPAC Name":"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-6,7-dimethoxyquinolin-4-amine","Molecular Formula":"C22H25N3O4","SMILES":"COC1=C(OC)C=C2CN(CCC2=C1)C1=NC2=CC(OC)=C(OC)C=C2C(N)=C1","InChI":"InChI=1S/C22H25N3O4/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27-2)22-10-16(23)15-9-20(28-3)21(29-4)11-17(15)24-22/h7-11H,5-6,12H2,1-4H3,(H2,23,24)","InChIKey":"ANZIISNSHPKVRV-UHFFFAOYSA-N","Average Mass":395.459,"Monoisotopic Mass":395.18451}
{"CAS":"173584-44-6","Substance Name":"Indoxacarb","IUPAC Name":"Methyl (4aS)-7-chloro-2-{(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]carbamoyl}-2,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate","Molecular Formula":"C22H17ClF3N3O7","SMILES":"COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1","InChI":"InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1","InChIKey":"VBCVPMMZEGZULK-NRFANRHFSA-N","Average Mass":527.84,"Monoisotopic Mass":527.07071}
{"CAS":"531-29-3","Substance Name":"4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl β-glucopyranoside","Molecular Formula":"C16H22O8","SMILES":"COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(C=CCO)=C1","InChI":"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1","InChIKey":"SFLMUHDGSQZDOW-IBEHDNSVSA-N","Average Mass":342.344,"Monoisotopic Mass":342.13147}
{"CAS":"2605-67-6","Substance Name":"Methyl (triphenylphosphoranylidene)acetate","IUPAC Name":"Methyl (triphenyl-lambda~5~-phosphanylidene)acetate","Molecular Formula":"C21H19O2P","SMILES":"COC(=O)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3","InChIKey":"NTNUDYROPUKXNA-UHFFFAOYSA-N","Average Mass":334.355,"Monoisotopic Mass":334.11227}
{"CAS":"1400-62-0","Substance Name":"Orcein","IUPAC Name":"2,8-Bis(2,4-dihydroxy-6-methylanilino)-1,9-dimethyldibenzo[b,d]furan-3,7-dione","Molecular Formula":"C28H24N2O7","SMILES":"CC1=CC(O)=CC(O)=C1NC1=C(C)C2=C3C(OC2=CC1=O)=CC(=O)C(NC1=C(O)C=C(O)C=C1C)=C3C","InChI":"InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3","InChIKey":"VPEASJIRGSVXBF-UHFFFAOYSA-N","Average Mass":500.507,"Monoisotopic Mass":500.15835}
{"CAS":"9004-73-3","Substance Name":"Methylpolysilicone"}
{"CAS":"2255-39-2","Substance Name":"Muscazone","IUPAC Name":"Amino(2-oxo-2,3-dihydro-1,3-oxazol-5-yl)acetic acid","Molecular Formula":"C5H6N2O4","SMILES":"NC(C(O)=O)C1=CNC(=O)O1","InChI":"InChI=1S/C5H6N2O4/c6-3(4(8)9)2-1-7-5(10)11-2/h1,3H,6H2,(H,7,10)(H,8,9)","InChIKey":"ASBGWPLVVIASBE-UHFFFAOYSA-N","Average Mass":158.113,"Monoisotopic Mass":158.03276}
{"CAS":"2634-33-5","Substance Name":"1,2-Benzisothiazolin-3-one","IUPAC Name":"1,2-Benzothiazol-3(2H)-one","Molecular Formula":"C7H5NOS","SMILES":"O=C1NSC2=C1C=CC=C2","InChI":"InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)","InChIKey":"DMSMPAJRVJJAGA-UHFFFAOYSA-N","Average Mass":151.18,"Monoisotopic Mass":151.00919}
{"CAS":"628-48-8","Substance Name":"Glutaconic acid, trans","IUPAC Name":"(2E)-Pent-2-enedioic acid","Molecular Formula":"C5H6O4","SMILES":"OC(=O)C\\C=C\\C(O)=O","InChI":"InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+","InChIKey":"XVOUMQNXTGKGMA-OWOJBTEDSA-N","Average Mass":130.099,"Monoisotopic Mass":130.02661}
{"CAS":"24160-36-9","Substance Name":"Trametenolic acid","IUPAC Name":"3beta-Hydroxylanosta-8,24-dien-21-oic acid","Molecular Formula":"C30H48O3","SMILES":"[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(O)=O","InChI":"InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1","InChIKey":"NBSBUIQBEPROBM-GIICLEHTSA-N","Average Mass":456.711,"Monoisotopic Mass":456.36034}
{"CAS":"82-98-4","Substance Name":"Piperidolate","IUPAC Name":"1-Ethylpiperidin-3-yl diphenylacetate","Molecular Formula":"C21H25NO2","SMILES":"CCN1CCCC(C1)OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3","InChIKey":"KTHVBAZBLKXIHZ-UHFFFAOYSA-N","Average Mass":323.436,"Monoisotopic Mass":323.18853}
{"CAS":"122290-50-0","Substance Name":"7-O-Methylluteone","IUPAC Name":"3-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one","Molecular Formula":"C21H20O6","SMILES":"COC1=C(CC=C(C)C)C(O)=C2C(=O)C(=COC2=C1)C1=C(O)C=C(O)C=C1","InChI":"InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3","InChIKey":"AZPLXDBZIQMMMT-UHFFFAOYSA-N","Average Mass":368.385,"Monoisotopic Mass":368.12599}
{"CAS":"83-98-7","Substance Name":"Orphenadrine","IUPAC Name":"N,N-Dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethan-1-amine","Molecular Formula":"C18H23NO","SMILES":"CN(C)CCOC(C1=CC=CC=C1)C1=C(C)C=CC=C1","InChI":"InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3","InChIKey":"QVYRGXJJSLMXQH-UHFFFAOYSA-N","Average Mass":269.388,"Monoisotopic Mass":269.17796}
{"CAS":"526-87-4","Substance Name":"Conduritol A","IUPAC Name":"(1R,2S,3R,4S)-Cyclohex-5-ene-1,2,3,4-tetrol","Molecular Formula":"C6H10O4","SMILES":"O[C@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5+,6-","InChIKey":"LRUBQXAKGXQBHA-GUCUJZIJSA-N","Average Mass":146.142,"Monoisotopic Mass":146.05791}
{"CAS":"13462-91-4","Substance Name":"Aluminium arsenate","Molecular Formula":"AlAsO4","SMILES":"[Al+3].[O-][As]([O-])([O-])=O","InChI":"InChI=1S/Al.AsH3O4/c;2-1(3,4)5/h;(H3,2,3,4,5)/q+3;/p-3","InChIKey":"RCJAOTMBSRLOJZ-UHFFFAOYSA-K","Average Mass":165.899,"Monoisotopic Mass":165.88279}
{"CAS":"681-84-5","Substance Name":"Tetramethyl orthosilicate","IUPAC Name":"Tetramethyl orthosilicate","Molecular Formula":"C4H12O4Si","SMILES":"CO[Si](OC)(OC)OC","InChI":"InChI=1S/C4H12O4Si/c1-5-9(6-2,7-3)8-4/h1-4H3","InChIKey":"LFQCEHFDDXELDD-UHFFFAOYSA-N","Average Mass":152.221,"Monoisotopic Mass":152.05049}
{"CAS":"70-40-6","Substance Name":"3,3'-Diiodothyronine","IUPAC Name":"O-(4-Hydroxy-3-iodophenyl)-3-iodotyrosine","Molecular Formula":"C15H13I2NO4","SMILES":"NC(CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(O)=O","InChI":"InChI=1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)","InChIKey":"CPCJBZABTUOGNM-UHFFFAOYSA-N","Average Mass":525.081,"Monoisotopic Mass":524.8934}
{"CAS":"39345-89-6","Substance Name":"Lithium yttrium fluoride (1/1/4)","IUPAC Name":"Lithium yttrium fluoride (1/1/4)","Molecular Formula":"F4LiY","SMILES":"[Li+].[F-].[F-].[F-].[F-].[Y+3]","InChI":"InChI=1S/4FH.Li.Y/h4*1H;;/q;;;;+1;+3/p-4","InChIKey":"HIQSCMNRKRMPJT-UHFFFAOYSA-J","Average Mass":171.84,"Monoisotopic Mass":171.91546}
{"CAS":"9001-37-0","Substance Name":"Glucose oxidase"}
{"CAS":"120225-54-9","Substance Name":"CGS 21680","IUPAC Name":"3-{4-[2-({6-Amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid (non-preferred name)","Molecular Formula":"C23H29N7O6","SMILES":"CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N","InChI":"InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1","InChIKey":"PAOANWZGLPPROA-RQXXJAGISA-N","Average Mass":499.528,"Monoisotopic Mass":499.21793}
{"CAS":"10534-88-0","Substance Name":"Nickel hexammine dichloride","IUPAC Name":"Hexaamminenickel(2+) dichloride","Molecular Formula":"Cl2H18N6Ni","SMILES":"N.N.N.N.N.N.[Cl-].[Cl-].[Ni++]","InChI":"InChI=1S/2ClH.6H3N.Ni/h2*1H;6*1H3;/q;;;;;;;;+2/p-2","InChIKey":"ZXZMQWZQMZHFOR-UHFFFAOYSA-L","Average Mass":231.78,"Monoisotopic Mass":230.03234}
{"CAS":"14101-61-2","Substance Name":"gamma-Tocotrienol","IUPAC Name":"(2R)-2,7,8-Trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol","Molecular Formula":"C28H42O2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1","InChI":"InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1","InChIKey":"OTXNTMVVOOBZCV-WAZJVIJMSA-N","Average Mass":410.642,"Monoisotopic Mass":410.31848}
{"CAS":"930-21-2","Substance Name":"2-Azetidinone","IUPAC Name":"Azetidin-2-one","Molecular Formula":"C3H5NO","SMILES":"O=C1CCN1","InChI":"InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)","InChIKey":"MNFORVFSTILPAW-UHFFFAOYSA-N","Average Mass":71.079,"Monoisotopic Mass":71.03711}
{"CAS":"145216-43-9","Substance Name":"Forasartan","IUPAC Name":"5-[(3,5-Dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine","Molecular Formula":"C23H28N8","SMILES":"CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1","InChI":"InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)","InChIKey":"YONOBYIBNBCDSJ-UHFFFAOYSA-N","Average Mass":416.533,"Monoisotopic Mass":416.24369}
{"CAS":"862505-00-8","Substance Name":"Ralimetinib","IUPAC Name":"5-[2-tert-Butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine","Molecular Formula":"C24H29FN6","SMILES":"CC(C)(C)CN1C(N)=NC2=C1N=C(C=C2)C1=C(N=C(N1)C(C)(C)C)C1=CC=C(F)C=C1","InChI":"InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)","InChIKey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","Average Mass":420.536,"Monoisotopic Mass":420.24377}
{"CAS":"83625-35-8","Substance Name":"Amebucort","IUPAC Name":"21-(Acetyloxy)-11-hydroxy-6alpha-methyl-3,20-dioxopregn-4-en-17-yl butanoate","Molecular Formula":"C28H40O7","SMILES":"CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(C)=O","InChI":"InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3/t16-,19-,20-,22-,25+,26-,27-,28-/m0/s1","InChIKey":"QRRVOCXLQYLNEC-PPJDWOAVSA-N","Average Mass":488.621,"Monoisotopic Mass":488.2774}
{"CAS":"73625-11-3","Substance Name":"RU 28306","IUPAC Name":"N,N-Dimethyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine","Molecular Formula":"C13H16N2","SMILES":"CN(C)C1CC2=CNC3=CC=CC(C1)=C23","InChI":"InChI=1/C13H16N2/c1-15(2)11-6-9-4-3-5-12-13(9)10(7-11)8-14-12/h3-5,8,11,14H,6-7H2,1-2H3","InChIKey":"BQOANWOQEHVATQ-UHFFFAOYSA-N","Average Mass":200.285,"Monoisotopic Mass":200.13135}
{"CAS":"5001-32-1","Substance Name":"Guanoclor","IUPAC Name":"N''-[2-(2,6-Dichlorophenoxy)ethyl]carbonohydrazonic diamide","Molecular Formula":"C9H12Cl2N4O","SMILES":"NC(N)=NNCCOC1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)","InChIKey":"XIHXRRMCNSMUET-UHFFFAOYSA-N","Average Mass":263.12,"Monoisotopic Mass":262.03882}
{"CAS":"124-63-0","Substance Name":"Methanesulfonyl chloride","IUPAC Name":"Methanesulfonyl chlorido","Molecular Formula":"CH3ClO2S","SMILES":"CS(Cl)(=O)=O","InChI":"InChI=1S/CH3ClO2S/c1-5(2,3)4/h1H3","InChIKey":"QARBMVPHQWIHKH-UHFFFAOYSA-N","Average Mass":114.54,"Monoisotopic Mass":113.95423}
{"CAS":"1607-57-4","Substance Name":"1-Bromo-1,2,2-triphenylethene","IUPAC Name":"1,1',1''-(2-Bromoethene-1,1,2-triyl)tribenzene","Molecular Formula":"C20H15Br","SMILES":"BrC(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H15Br/c21-20(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15H","InChIKey":"VUQVJIUBUPPCDB-UHFFFAOYSA-N","Average Mass":335.244,"Monoisotopic Mass":334.03571}
{"CAS":"59-26-7","Substance Name":"N,N-Diethylnicotinamide","IUPAC Name":"N,N-Diethylpyridine-3-carboxamide","Molecular Formula":"C10H14N2O","SMILES":"CCN(CC)C(=O)C1=CC=CN=C1","InChI":"InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3","InChIKey":"NCYVXEGFNDZQCU-UHFFFAOYSA-N","Average Mass":178.235,"Monoisotopic Mass":178.11061}
{"CAS":"2252-83-7","Substance Name":"1,2,3,3,3-Pentafluoropropene","IUPAC Name":"1,2,3,3,3-Pentafluoroprop-1-ene","Molecular Formula":"C3HF5","SMILES":"FC=C(F)C(F)(F)F","InChI":"InChI=1S/C3HF5/c4-1-2(5)3(6,7)8/h1H","InChIKey":"DMUPYMORYHFFCT-UHFFFAOYSA-N","Average Mass":132.033,"Monoisotopic Mass":131.99984}
{"CAS":"1596-84-5","Substance Name":"Daminozide","IUPAC Name":"4-(2,2-Dimethylhydrazinyl)-4-oxobutanoic acid","Molecular Formula":"C6H12N2O3","SMILES":"CN(C)NC(=O)CCC(O)=O","InChI":"InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)","InChIKey":"NOQGZXFMHARMLW-UHFFFAOYSA-N","Average Mass":160.173,"Monoisotopic Mass":160.08479}
{"CAS":"12036-41-8","Substance Name":"Terbium oxide (Tb2O3)","IUPAC Name":"Terbium(3+) oxide (2/3)","Molecular Formula":"O3Tb2","SMILES":"[O--].[O--].[O--].[Tb+3].[Tb+3]","InChI":"InChI=1S/3O.2Tb/q3*-2;2*+3","InChIKey":"SCRZPWWVSXWCMC-UHFFFAOYSA-N","Average Mass":365.848,"Monoisotopic Mass":365.83544}
{"CAS":"21087-64-9","Substance Name":"Metribuzin","IUPAC Name":"4-Amino-6-tert-butyl-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one","Molecular Formula":"C8H14N4OS","SMILES":"CSC1=NN=C(C(=O)N1N)C(C)(C)C","InChI":"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3","InChIKey":"FOXFZRUHNHCZPX-UHFFFAOYSA-N","Average Mass":214.29,"Monoisotopic Mass":214.08883}
{"CAS":"1309682-69-6","Substance Name":"N-{1-(Cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]-1H-benzimidazol-5-yl}-N-methyl-2-thiophenesulfonamide","Molecular Formula":"C27H32N4O3S2","SMILES":"CCOC1=CN=C(CC2=NC3=C(C=CC(=C3)N(C)S(=O)(=O)C3=CC=CS3)N2CC2CCCCC2)C=C1","InChI":"InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3","InChIKey":"YIEVWZCZMDYKQH-UHFFFAOYSA-N","Average Mass":524.7,"Monoisotopic Mass":524.19158}
{"CAS":"470454-73-0","Substance Name":"F15845","IUPAC Name":"(3R)-N-{(2S)-3-[(2-Methoxyphenyl)sulfanyl]-2-methylpropyl}-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine","Molecular Formula":"C20H25NO2S2","SMILES":"COC1=CC=CC=C1SC[C@@H](C)CN[C@@H]1COC2=CC=CC=C2SC1","InChI":"InChI=1S/C20H25NO2S2/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16/h3-10,15-16,21H,11-14H2,1-2H3/t15-,16+/m0/s1","InChIKey":"HZQHAAFWVRDHMZ-JKSUJKDBSA-N","Average Mass":375.55,"Monoisotopic Mass":375.13267}
{"CAS":"127910-31-0","Substance Name":"CGP 37849","IUPAC Name":"(3E)-2-Amino-4-methyl-5-phosphonopent-3-enoic acid","Molecular Formula":"C6H12NO5P","SMILES":"C\\C(CP(O)(O)=O)=C/C(N)C(O)=O","InChI":"InChI=1/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/b4-2+","InChIKey":"BDYHNCZIGYIOGJ-DUXPYHPUSA-N","Average Mass":209.138,"Monoisotopic Mass":209.04531}
{"CAS":"214-63-1","Substance Name":"Dibenzo[de,mn]tetracene","IUPAC Name":"Dibenzo[de,mn]tetracene","Molecular Formula":"C24H14","SMILES":"C1=CC2=C3C(=C1)C=C1C4=CC=CC5=C4C(=CC=C5)C=C1C3=CC=C2","InChI":"InChI=1S/C24H14/c1-5-15-7-3-11-19-22-14-18-10-2-6-16-8-4-12-20(24(16)18)21(22)13-17(9-1)23(15)19/h1-14H","InChIKey":"UXUXNGMSDNTZEC-UHFFFAOYSA-N","Average Mass":302.376,"Monoisotopic Mass":302.10955}
{"CAS":"60-29-7","Substance Name":"Diethyl ether","IUPAC Name":"Ethoxyethane","Molecular Formula":"C4H10O","SMILES":"CCOCC","InChI":"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChIKey":"RTZKZFJDLAIYFH-UHFFFAOYSA-N","Average Mass":74.123,"Monoisotopic Mass":74.07317}
{"CAS":"608141-41-9","Substance Name":"Apremilast","IUPAC Name":"N-{2-[(1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methanesulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide","Molecular Formula":"C22H24N2O7S","SMILES":"CCOC1=C(OC)C=CC(=C1)[C@@H](CS(C)(=O)=O)N1C(=O)C2=CC=CC(NC(C)=O)=C2C1=O","InChI":"InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1","InChIKey":"IMOZEMNVLZVGJZ-QGZVFWFLSA-N","Average Mass":460.5,"Monoisotopic Mass":460.13042}
{"CAS":"1629618-98-9","Substance Name":"(1S,3aS,3bS,11aS)-11a-Methyl-7-oxo-2,3,3a,3b,4,5,7,8,9,11a-decahydro-1H-cyclopenta[a]phenanthren-1-yl heptanoate","Molecular Formula":"C25H34O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/m1/s1","InChIKey":"HGSFRISGULOJBX-FVEXOFTDSA-N","Average Mass":382.544,"Monoisotopic Mass":382.25079}
{"CAS":"39517-80-1","Substance Name":"Borirane","IUPAC Name":"Borirane","Molecular Formula":"C2H5B","SMILES":"B1CC1","InChI":"InChI=1S/C2H5B/c1-2-3-1/h3H,1-2H2","InChIKey":"OGVHYCXTHGZYKN-UHFFFAOYSA-N","Average Mass":39.87,"Monoisotopic Mass":40.04843}
{"CAS":"10290-12-7","Substance Name":"Copper Arsenite","IUPAC Name":"Copper(2+) arsonate","Molecular Formula":"AsCuHO3","SMILES":"[Cu++].[O-][AsH]([O-])=O","InChI":"InChI=1S/AsH3O3.Cu/c2-1(3)4;/h1H,(H2,2,3,4);/q;+2/p-2","InChIKey":"FTVYLATZUPRNKI-UHFFFAOYSA-L","Average Mass":187.473,"Monoisotopic Mass":186.84376}
{"CAS":"12057-71-5","Substance Name":"Magnesium nitride (Mg3N2)","Molecular Formula":"Mg3N2","SMILES":"[N-3].[N-3].[Mg++].[Mg++].[Mg++]","InChI":"InChI=1S/3Mg.2N/q3*+2;2*-3","InChIKey":"QPYUARQCGTYKFP-UHFFFAOYSA-N","Average Mass":100.929,"Monoisotopic Mass":99.96127}
{"CAS":"60672-19-7","Substance Name":"Palladium(IV) selenide"}
{"CAS":"912-57-2","Substance Name":"Nandrolone cyclohexylpropionate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl 3-cyclohexylpropanoate","Molecular Formula":"C27H40O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1","InChI":"InChI=1S/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1","InChIKey":"TXLCJMHILCSZJG-QNTYDACNSA-N","Average Mass":412.614,"Monoisotopic Mass":412.29775}
{"CAS":"14707-00-7","Substance Name":"Monocopper cyanurate"}
{"CAS":"342-10-9","Substance Name":"Kallidin","IUPAC Name":"L-Lysyl-L-arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine","Molecular Formula":"C56H85N17O12","SMILES":"NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O","InChI":"InChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1","InChIKey":"FYSKZKQBTVLYEQ-FSLKYBNLSA-N","Average Mass":1188.403,"Monoisotopic Mass":1187.65636}
{"CAS":"298-55-5","Substance Name":"1-(p-Chloro-alpha-phenylbenzyl)-4-cinnamylpiperazine","Molecular Formula":"C26H27ClN2","SMILES":"ClC1=CC=C(C=C1)C(N1CCN(CC=CC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2","InChIKey":"ZSQANMZWGKYDER-UHFFFAOYSA-N","Average Mass":402.97,"Monoisotopic Mass":402.18628}
{"CAS":"145918-75-8","Substance Name":"Troxacitabine","IUPAC Name":"4-Amino-1-[(2S,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2(1H)-one","Molecular Formula":"C8H11N3O4","SMILES":"NC1=NC(=O)N(C=C1)C1CO[C@H](CO)O1","InChI":"InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6?,7-/m0/s1","InChIKey":"RXRGZNYSEHTMHC-MLWJPKLSSA-N","Average Mass":213.193,"Monoisotopic Mass":213.07496}
{"CAS":"510-35-0","Substance Name":"Santonic acid","IUPAC Name":"2-(3a,5-Dimethyl-6,8-dioxooctahydro-1H-1,4-methanoinden-1-yl)propanoic acid","Molecular Formula":"C15H20O4","SMILES":"CC(C(O)=O)C12CCC3(C)C1CC(=O)C(C)C3C2=O","InChI":"InChI=1S/C15H20O4/c1-7-9(16)6-10-14(3)4-5-15(10,8(2)13(18)19)12(17)11(7)14/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)","InChIKey":"UNPYYTKZOHYHMZ-UHFFFAOYSA-N","Average Mass":264.321,"Monoisotopic Mass":264.13616}
{"CAS":"463-73-0","Substance Name":"Chlorocarbonic acid","IUPAC Name":"Carbonochloridic acid","Molecular Formula":"CHClO2","SMILES":"OC(Cl)=O","InChI":"InChI=1S/CHClO2/c2-1(3)4/h(H,3,4)","InChIKey":"AOGYCOYQMAVAFD-UHFFFAOYSA-N","Average Mass":80.47,"Monoisotopic Mass":79.96651}
{"CAS":"123955-10-2","Substance Name":"Almokalant","IUPAC Name":"4-(3-{Ethyl[3-(propane-1-sulfinyl)propyl]amino}-2-hydroxypropoxy)benzonitrile","Molecular Formula":"C18H28N2O3S","SMILES":"CCCS(=O)CCCN(CC)CC(O)COC1=CC=C(C=C1)C#N","InChI":"InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3","InChIKey":"ZMHOBBKJBYLXFR-UHFFFAOYSA-N","Average Mass":352.49,"Monoisotopic Mass":352.18206}
{"CAS":"10138-01-9","Substance Name":"Europium(III) nitrate","IUPAC Name":"Europium(3+) trinitrate","Molecular Formula":"EuN3O9","SMILES":"[Eu+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Eu.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"GAGGCOKRLXYWIV-UHFFFAOYSA-N","Average Mass":337.976,"Monoisotopic Mass":338.88469}
{"CAS":"12055-62-8","Substance Name":"Holmium oxide","IUPAC Name":"Holmium oxide (2/3)","Molecular Formula":"Ho2O3","SMILES":"[O--].[O--].[O--].[Ho+3].[Ho+3]","InChI":"InChI=1S/2Ho.3O/q2*+3;3*-2","InChIKey":"OWCYYNSBGXMRQN-UHFFFAOYSA-N","Average Mass":377.858,"Monoisotopic Mass":377.8454}
{"CAS":"919797-21-0","Substance Name":"N-[(2-Fluorophenyl)methyl]-2-(4-iodo-2,5-dimethoxyphenyl)ethan-1-amine","IUPAC Name":"N-[(2-Fluorophenyl)methyl]-2-(4-iodo-2,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C17H19FINO2","SMILES":"COC1=CC(I)=C(OC)C=C1CCNCC1=CC=CC=C1F","InChI":"InChI=1S/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3","InChIKey":"LPBKNBHMWRBPHT-UHFFFAOYSA-N","Average Mass":415.247,"Monoisotopic Mass":415.04445}
{"CAS":"42504-83-6","Substance Name":"(E)-N,N-Dimethyl-3-thieno[2,3-c][2]benzothiepin-4(9H)-ylidene-1-propanamine","Molecular Formula":"C17H19NS2","SMILES":"CN(C)CC\\C=C1\\C2=C(SC=C2)SCC2=CC=CC=C12","InChI":"InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8+","InChIKey":"ZLJLUTCIUOCIQM-OVCLIPMQSA-N","Average Mass":301.47,"Monoisotopic Mass":301.09589}
{"CAS":"77372-73-7","Substance Name":"6-Nitroquipazine","IUPAC Name":"6-Nitro-2-(piperazin-1-yl)quinoline","Molecular Formula":"C13H14N4O2","SMILES":"[O-][N+](=O)C1=CC2=CC=C(N=C2C=C1)N1CCNCC1","InChI":"InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2","InChIKey":"GGDBEAVVGFNWIA-UHFFFAOYSA-N","Average Mass":258.281,"Monoisotopic Mass":258.11168}
{"CAS":"34256-82-1","Substance Name":"Acetochlor","IUPAC Name":"2-Chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide","Molecular Formula":"C14H20ClNO2","SMILES":"CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C","InChI":"InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3","InChIKey":"VTNQPKFIQCLBDU-UHFFFAOYSA-N","Average Mass":269.77,"Monoisotopic Mass":269.11826}
{"CAS":"7187-62-4","Substance Name":"Pyrvinium","IUPAC Name":"6-(Dimethylamino)-2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-1-methylquinolin-1-ium","Molecular Formula":"C26H28N3","SMILES":"CN(C)C1=CC=C2C(C=CC(\\C=C\\C3=C(C)N(C(C)=C3)C3=CC=CC=C3)=[N+]2C)=C1","InChI":"InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1","InChIKey":"QMHSXPLYMTVAMK-UHFFFAOYSA-N","Average Mass":382.53,"Monoisotopic Mass":382.22777}
{"CAS":"524-17-4","Substance Name":"Dauricine","IUPAC Name":"4-{[(1R)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol","Molecular Formula":"C38H44N2O6","SMILES":"COC1=CC2=C(C=C1OC)[C@@H](CC1=CC=C(OC3=C(O)C=CC(C[C@H]4N(C)CCC5=C4C=C(OC)C(OC)=C5)=C3)C=C1)N(C)CC2","InChI":"InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1","InChIKey":"AQASRZOCERRGBL-ROJLCIKYSA-N","Average Mass":624.778,"Monoisotopic Mass":624.31994}
{"CAS":"13597-20-1","Substance Name":"Niobium chloride oxide (NbOCl3)","Molecular Formula":"Cl3NbO","SMILES":"[O--].[Cl-].[Cl-].[Cl-].[Nb+5]","InChI":"InChI=1S/3ClH.Nb.O/h3*1H;;/q;;;+5;-2/p-3","InChIKey":"ILCYHDMHFQZUOG-UHFFFAOYSA-K","Average Mass":215.26,"Monoisotopic Mass":213.80784}
{"CAS":"304-52-9","Substance Name":"3-(2-Aminopropyl)-1H-indol-5-ol","IUPAC Name":"3-(2-Aminopropyl)-1H-indol-5-ol","Molecular Formula":"C11H14N2O","SMILES":"CC(N)CC1=CNC2=C1C=C(O)C=C2","InChI":"InChI=1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3","InChIKey":"LYPCGXKCQDYTFV-UHFFFAOYSA-N","Average Mass":190.246,"Monoisotopic Mass":190.11061}
{"CAS":"113806-05-6","Substance Name":"Olopatadine","IUPAC Name":"{(11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenzo[b,e]oxepin-2-yl}acetic acid","Molecular Formula":"C21H23NO3","SMILES":"CN(C)CC\\C=C1\\C2=C(COC3=C1C=C(CC(O)=O)C=C3)C=CC=C2","InChI":"InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-","InChIKey":"JBIMVDZLSHOPLA-LSCVHKIXSA-N","Average Mass":337.419,"Monoisotopic Mass":337.16779}
{"CAS":"139402-18-9","Substance Name":"Alestramustine","Molecular Formula":"C26H36Cl2N2O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(OC(=O)N(CCCl)CCCl)=C4)[C@@]3([H])CC[C@]12C)OC(=O)[C@H](C)N","InChI":"InChI=1S/C26H36Cl2N2O4/c1-16(29)24(31)34-23-8-7-22-21-5-3-17-15-18(33-25(32)30(13-11-27)14-12-28)4-6-19(17)20(21)9-10-26(22,23)2/h4,6,15-16,20-23H,3,5,7-14,29H2,1-2H3/t16-,20+,21+,22-,23-,26-/m0/s1","InChIKey":"NRUFLTXGIPFVSH-KBVRNWHJSA-N","Average Mass":511.48,"Monoisotopic Mass":510.20521}
{"CAS":"20039-37-6","Substance Name":"Chromic acid (H2Cr2O7), compd. with pyridine (1:2)","IUPAC Name":"Dipyridin-1-ium mu-oxido(hexaoxido)dichromate(4-)","Molecular Formula":"C10H12Cr2N2O7","SMILES":"C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O","InChI":"InChI=1S/2C5H5N.2Cr.7O/c2*1-2-4-6-5-3-1;;;;;;;;;/h2*1-5H;;;;;;;;;/q;;;;;;;;;2*-1/p+2","InChIKey":"LMYWWPCAXXPJFF-UHFFFAOYSA-P","Average Mass":376.205,"Monoisotopic Mass":375.94546}
{"CAS":"136-77-6","Substance Name":"4-Hexylresorcinol","IUPAC Name":"4-Hexylbenzene-1,3-diol","Molecular Formula":"C12H18O2","SMILES":"CCCCCCC1=C(O)C=C(O)C=C1","InChI":"InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3","InChIKey":"WFJIVOKAWHGMBH-UHFFFAOYSA-N","Average Mass":194.274,"Monoisotopic Mass":194.13068}
{"CAS":"37558-16-0","Substance Name":"Phorbol 12,13-dibutyrate","IUPAC Name":"(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate","Molecular Formula":"C28H40O8","SMILES":"[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)CCC)[C@@]1(OC(=O)CCC)C2(C)C","InChI":"InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1","InChIKey":"BQJRUJTZSGYBEZ-YVQNUNKESA-N","Average Mass":504.62,"Monoisotopic Mass":504.27232}
{"CAS":"1223-36-5","Substance Name":"Clofexamide","IUPAC Name":"2-(4-Chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide","Molecular Formula":"C14H21ClN2O2","SMILES":"CCN(CC)CCNC(=O)COC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H21ClN2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)","InChIKey":"UORGKWWJEQDTGX-UHFFFAOYSA-N","Average Mass":284.78,"Monoisotopic Mass":284.12916}
{"CAS":"131-70-4","Substance Name":"Monobutyl phthalate","IUPAC Name":"2-(Butoxycarbonyl)benzoic acid","Molecular Formula":"C12H14O4","SMILES":"CCCCOC(=O)C1=C(C=CC=C1)C(O)=O","InChI":"InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)","InChIKey":"YZBOVSFWWNVKRJ-UHFFFAOYSA-N","Average Mass":222.24,"Monoisotopic Mass":222.08921}
{"CAS":"526-83-0","Substance Name":"2,3-Dihydroxybutanedioic acid","Molecular Formula":"C4H6O6","SMILES":"OC(C(O)C(O)=O)C(O)=O","InChI":"InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","InChIKey":"FEWJPZIEWOKRBE-UHFFFAOYSA-N","Average Mass":150.086,"Monoisotopic Mass":150.01644}
{"CAS":"646-31-1","Substance Name":"n-Tetracosane","IUPAC Name":"Tetracosane","Molecular Formula":"C24H50","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3","InChIKey":"POOSGDOYLQNASK-UHFFFAOYSA-N","Average Mass":338.664,"Monoisotopic Mass":338.39125}
{"CAS":"4103-17-7","Substance Name":"3,3-Bis(1,1-dimethylethyl)-2,2,4,4-tetramethylpentane","IUPAC Name":"3,3-Di-tert-butyl-2,2,4,4-tetramethylpentane","Molecular Formula":"C17H36","SMILES":"CC(C)(C)C(C(C)(C)C)(C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C17H36/c1-13(2,3)17(14(4,5)6,15(7,8)9)16(10,11)12/h1-12H3","InChIKey":"CHNAIAPYMXIYRV-UHFFFAOYSA-N","Average Mass":240.475,"Monoisotopic Mass":240.2817}
{"CAS":"410528-02-8","Substance Name":"4-((1E)-2-(5,5,8,8-Tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl)benzoic acid","Molecular Formula":"C27H30N2O2","SMILES":"CC1(C)CCC(C)(C)C2=C1C=C(CN1C=CC=N1)C(\\C=C\\C1=CC=C(C=C1)C(O)=O)=C2","InChI":"InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+","InChIKey":"YTFHCXIPDIHOIA-DHZHZOJOSA-N","Average Mass":414.549,"Monoisotopic Mass":414.23073}
{"CAS":"116229-13-1","Substance Name":"14,21-Cyclo-19-norpregna-1,3,5(10)-triene-3,17-diol","IUPAC Name":"(14xi,17xi)-14,21-Cyclo-19-norpregna-1(10),2,4-triene-3,17-diol","Molecular Formula":"C20H26O2","SMILES":"[H][C@]12CC[C@]3(C)C4(O)CCC3(CC4)[C@]1([H])CCC1=CC(O)=CC=C21","InChI":"InChI=1S/C20H26O2/c1-18-7-6-16-15-4-3-14(21)12-13(15)2-5-17(16)19(18)8-10-20(18,22)11-9-19/h3-4,12,16-17,21-22H,2,5-11H2,1H3/t16-,17-,18+,19?,20?/m1/s1","InChIKey":"YGXXZMDWSWSCSI-UYUJGIFYSA-N","Average Mass":298.426,"Monoisotopic Mass":298.19328}
{"CAS":"65761-24-2","Substance Name":"alpha-(p-((6-Methoxy-3-pyridazinyl)sulfamoyl)anilino)-2,3-dimethyl-5-oxo-1-phenyl-3-pyrazoline-4-methanesulfonic acid","IUPAC Name":"(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid","Molecular Formula":"C23H24N6O7S2","SMILES":"[H]OS(=O)(=O)C(N([H])C1=CC=C(C=C1)S(=O)(=O)N([H])C1=NN=C(OC)C=C1)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1","InChI":"InChI=1/C23H24N6O7S2/c1-15-21(23(30)29(28(15)2)17-7-5-4-6-8-17)22(38(33,34)35)24-16-9-11-18(12-10-16)37(31,32)27-19-13-14-20(36-3)26-25-19/h4-14,22,24H,1-3H3,(H,25,27)(H,33,34,35)","InChIKey":"BGLHAKAJGYLSOX-UHFFFAOYSA-N","Average Mass":560.6,"Monoisotopic Mass":560.11479}
{"CAS":"926037-48-1","Substance Name":"Radotinib","IUPAC Name":"4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyrazin-2-yl)pyrimidin-2-yl]amino}benzamide","Molecular Formula":"C27H21F3N8O","SMILES":"CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=NC=CN=C3)=C(C)C=C2)=C1)C(F)(F)F","InChI":"InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)","InChIKey":"DUPWHXBITIZIKZ-UHFFFAOYSA-N","Average Mass":530.515,"Monoisotopic Mass":530.17904}
{"CAS":"2009-64-5","Substance Name":"Neopterin","IUPAC Name":"2-Amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one","Molecular Formula":"C9H11N5O4","SMILES":"NC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1","InChI":"InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1","InChIKey":"BMQYVXCPAOLZOK-XINAWCOVSA-N","Average Mass":253.218,"Monoisotopic Mass":253.0811}
{"CAS":"103-23-1","Substance Name":"Bis(2-ethylhexyl)hexanedioate","IUPAC Name":"Bis(2-ethylhexyl) hexanedioate","Molecular Formula":"C22H42O4","SMILES":"CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC","InChI":"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChIKey":"SAOKZLXYCUGLFA-UHFFFAOYSA-N","Average Mass":370.574,"Monoisotopic Mass":370.30831}
{"CAS":"134605-64-4","Substance Name":"Butafenacil","IUPAC Name":"2-Methyl-1-oxo-1-[(prop-2-en-1-yl)oxy]propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoate","Molecular Formula":"C20H18ClF3N2O6","SMILES":"CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(C(=O)OC(C)(C)C(=O)OCC=C)=C(Cl)C=C1","InChI":"InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3","InChIKey":"JEDYYFXHPAIBGR-UHFFFAOYSA-N","Average Mass":474.82,"Monoisotopic Mass":474.08055}
{"CAS":"180580-73-8","Substance Name":"Vitisin C","IUPAC Name":"5-[(2S,3S)-4-{(E)-2-[(2R,2'S,3S,3'S)-3'-(3,5-Dihydroxyphenyl)-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro[3,4'-bi-1-benzofuran]-5-yl]ethenyl}-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-\nbenzofuran-3-yl]benzene-1,3-diol","Molecular Formula":"C56H42O12","SMILES":"OC1=CC=C(C=C1)[C@@H]1OC2=C(C=C(\\C=C\\C3=C4[C@@H]([C@H](OC4=CC(O)=C3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C=C2)[C@@H]1C1=CC(O)=CC2=C1[C@@H]([C@H](O2)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55+,56-/m0/s1","InChIKey":"WZKKRZSJTLGPHH-WHSOPTDBSA-N","Average Mass":906.94,"Monoisotopic Mass":906.26763}
{"CAS":"88671-89-0","Substance Name":"Myclobutanil","IUPAC Name":"2-(4-Chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile","Molecular Formula":"C15H17ClN4","SMILES":"CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3","InChIKey":"HZJKXKUJVSEEFU-UHFFFAOYSA-N","Average Mass":288.78,"Monoisotopic Mass":288.11417}
{"CAS":"4363-45-5","Substance Name":"1,1,2,2-Ethenetetramine","IUPAC Name":"Ethene-1,1,2,2-tetraminato","Molecular Formula":"C2H8N4","SMILES":"NC(N)=C(N)N","InChI":"InChI=1S/C2H8N4/c3-1(4)2(5)6/h3-6H2","InChIKey":"XXWSZMQKQLNDLC-UHFFFAOYSA-N","Average Mass":88.114,"Monoisotopic Mass":88.0749}
{"CAS":"14292-26-3","Substance Name":"3-Hydroxydecanoic acid","IUPAC Name":"3-Hydroxydecanoic acid","Molecular Formula":"C10H20O3","SMILES":"CCCCCCCC(O)CC(O)=O","InChI":"InChI=1/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)","InChIKey":"FYSSBMZUBSBFJL-UHFFFAOYSA-N","Average Mass":188.267,"Monoisotopic Mass":188.14124}
{"CAS":"40957-92-4","Substance Name":"Surugatoxin","IUPAC Name":"(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl (3S,6'aR,7'S,9'R)-6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-1,1',2,2',3',4',5',6',6'a,7',9',10'-dodecahydrospiro[indole-3,8'-pyrido[1\n,2-f]pteridine]-7'-carboxylate","Molecular Formula":"C25H26BrN5O13","SMILES":"C[C@]1(O)C(=O)N2C3=C(NC[C@]2(O)[C@@H](C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@@]11C(=O)NC2=CC(Br)=CC=C12)NC(=O)NC3=O","InChI":"InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,10-16,32-36,42-43H,5H2,1H3,(H,28,39)(H3,27,29,30,37,41)/t10-,11-,12-,13+,14-,15-,16-,23+,24+,25+/m1/s1","InChIKey":"BYUCWVNHAZPTMA-CRUFWYLASA-N","Average Mass":684.409,"Monoisotopic Mass":683.07105}
{"CAS":"20205-91-8","Substance Name":"Boron phosphide (BP)","IUPAC Name":"Boranylidynephosphane","Molecular Formula":"BP","SMILES":"B#P","InChI":"InChI=1S/BP/c1-2","InChIKey":"FFBGYFUYJVKRNV-UHFFFAOYSA-N","Average Mass":41.78,"Monoisotopic Mass":41.98307}
{"CAS":"1315-11-3","Substance Name":"Zinc telluride (ZnTe)","IUPAC Name":"(Tellurido)zinc","Molecular Formula":"TeZn","SMILES":"[Zn]=[Te]","InChI":"InChI=1S/Te.Zn","InChIKey":"NSRBDSZKIKAZHT-UHFFFAOYSA-N","Average Mass":192.98,"Monoisotopic Mass":193.83536}
{"CAS":"372-66-7","Substance Name":"Heptaminol","IUPAC Name":"6-Amino-2-methylheptan-2-ol","Molecular Formula":"C8H19NO","SMILES":"CC(N)CCCC(C)(C)O","InChI":"InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3","InChIKey":"LREQLEBVOXIEOM-UHFFFAOYSA-N","Average Mass":145.246,"Monoisotopic Mass":145.14666}
{"CAS":"96-22-0","Substance Name":"3-Pentanone","IUPAC Name":"Pentan-3-one","Molecular Formula":"C5H10O","SMILES":"CCC(=O)CC","InChI":"InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3","InChIKey":"FDPIMTJIUBPUKL-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"58503-82-5","Substance Name":"Azipramine","IUPAC Name":"N-Benzyl-2-(6,7-dihydroindolo[1,7-ab][1]benzazepin-1-yl)-N-methylethan-1-amine","Molecular Formula":"C26H26N2","SMILES":"CN(CCC1=CC2=CC=CC3=C2N1C1=CC=CC=C1CC3)CC1=CC=CC=C1","InChI":"InChI=1S/C26H26N2/c1-27(19-20-8-3-2-4-9-20)17-16-24-18-23-12-7-11-22-15-14-21-10-5-6-13-25(21)28(24)26(22)23/h2-13,18H,14-17,19H2,1H3","InChIKey":"GMJAPDJBIOQXSW-UHFFFAOYSA-N","Average Mass":366.508,"Monoisotopic Mass":366.2096}
{"CAS":"138117-50-7","Substance Name":"Leteprinim","IUPAC Name":"4-[3-(6-Oxo-3,6-dihydro-9H-purin-9-yl)propanamido]benzoic acid","Molecular Formula":"C15H13N5O4","SMILES":"OC(=O)C1=CC=C(NC(=O)CCN2C=NC3=C2NC=NC3=O)C=C1","InChI":"InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)","InChIKey":"JMPOIZCOJJMTHI-UHFFFAOYSA-N","Average Mass":327.3,"Monoisotopic Mass":327.09675}
{"CAS":"77-75-8","Substance Name":"3-Methyl-1-pentyn-3-ol","IUPAC Name":"3-Methylpent-1-yn-3-ol","Molecular Formula":"C6H10O","SMILES":"CCC(C)(O)C#C","InChI":"InChI=1/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3","InChIKey":"QXLPXWSKPNOQLE-UHFFFAOYSA-N","Average Mass":98.145,"Monoisotopic Mass":98.07317}
{"CAS":"98-13-5","Substance Name":"Trichlorophenylsilane","IUPAC Name":"Trichloro(phenyl)silane","Molecular Formula":"C6H5Cl3Si","SMILES":"Cl[Si](Cl)(Cl)C1=CC=CC=C1","InChI":"InChI=1S/C6H5Cl3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H","InChIKey":"ORVMIVQULIKXCP-UHFFFAOYSA-N","Average Mass":211.54,"Monoisotopic Mass":209.92261}
{"CAS":"125392-76-9","Substance Name":"Acylfulvene","IUPAC Name":"(6'R)-6'-Hydroxy-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one","Molecular Formula":"C14H16O2","SMILES":"CC1=CC2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1","InChI":"InChI=1S/C14H16O2/c1-8-6-10-9(2)14(4-5-14)13(3,16)12(15)11(10)7-8/h6-7,16H,4-5H2,1-3H3/t13-/m0/s1","InChIKey":"HLAKJNQXUARACO-ZDUSSCGKSA-N","Average Mass":216.28,"Monoisotopic Mass":216.11503}
{"CAS":"30392-40-6","Substance Name":"Bitolterol","IUPAC Name":"4-[2-(tert-Butylamino)-1-hydroxyethyl]-1,2-phenylene bis(4-methylbenzoate)","Molecular Formula":"C28H31NO5","SMILES":"CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C","InChI":"InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3","InChIKey":"FZGVEKPRDOIXJY-UHFFFAOYSA-N","Average Mass":461.558,"Monoisotopic Mass":461.22022}
{"CAS":"12315-57-0","Substance Name":"Sodium decavanadate (Na6V10O28) octadecahydrate"}
{"CAS":"6471-78-9","Substance Name":"4-Amino-5-methoxy-2-methylbenzenesulfonic acid","IUPAC Name":"4-Amino-5-methoxy-2-methylbenzene-1-sulfonic acid","Molecular Formula":"C8H11NO4S","SMILES":"COC1=C(N)C=C(C)C(=C1)S(O)(=O)=O","InChI":"InChI=1S/C8H11NO4S/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)","InChIKey":"JBAVAJIXZVRJHT-UHFFFAOYSA-N","Average Mass":217.24,"Monoisotopic Mass":217.04088}
{"CAS":"59122-55-3","Substance Name":"Dodecyl glucoside","IUPAC Name":"Dodecyl beta-D-glucopyranoside","Molecular Formula":"C18H36O6","SMILES":"CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1","InChIKey":"PYIDGJJWBIBVIA-UYTYNIKBSA-N","Average Mass":348.48,"Monoisotopic Mass":348.25119}
{"CAS":"9002-85-1","Substance Name":"Polyvinylidene chloride","Molecular Formula":"(C2H2Cl2)n","SMILES":"ClC(Cl)(-*)C-* |$;;;star_e;;star_e$,lp:0:3,2:3,Sg:n:2,0,3,1,4,5::ht|"}
{"CAS":"110-04-3","Substance Name":"1,2-Ethanedisulfonic acid","IUPAC Name":"Ethane-1,2-disulfonic acid","Molecular Formula":"C2H6O6S2","SMILES":"OS(=O)(=O)CCS(O)(=O)=O","InChI":"InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)","InChIKey":"AFAXGSQYZLGZPG-UHFFFAOYSA-N","Average Mass":190.18,"Monoisotopic Mass":189.96058}
{"CAS":"NOCAS_1025003","Substance Name":"Tetramethyl‐1,2,4,5‐tetraoxane","Molecular Formula":"C6H12O4","SMILES":"CC1(C)OOC(C)(C)OO1","InChI":"InChI=1S/C6H12O4/c1-5(2)7-9-6(3,4)10-8-5/h1-4H3","InChIKey":"SJQITXILEOCXGI-UHFFFAOYSA-N","Average Mass":148.158,"Monoisotopic Mass":148.07356}
{"CAS":"556-75-2","Substance Name":"V-sub x","IUPAC Name":"O-Ethyl S-[2-(ethylsulfanyl)ethyl] methylphosphonothioate","Molecular Formula":"C7H17O2PS2","SMILES":"CCOP(C)(=O)SCCSCC","InChI":"InChI=1/C7H17O2PS2/c1-4-9-10(3,8)12-7-6-11-5-2/h4-7H2,1-3H3","InChIKey":"FSBPLRBNEBOJLL-UHFFFAOYSA-N","Average Mass":228.3,"Monoisotopic Mass":228.04076}
{"CAS":"138356-08-8","Substance Name":"BD 1008","IUPAC Name":"2-(3,4-Dichlorophenyl)-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]ethan-1-amine","Molecular Formula":"C15H22Cl2N2","SMILES":"CN(CCN1CCCC1)CCC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3","InChIKey":"ASGIQUHBAVIOTI-UHFFFAOYSA-N","Average Mass":301.26,"Monoisotopic Mass":300.116}
{"CAS":"3424-98-4","Substance Name":"Telbivudine","IUPAC Name":"1-(2-Deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C10H14N2O5","SMILES":"CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O","InChI":"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1","InChIKey":"IQFYYKKMVGJFEH-CSMHCCOUSA-N","Average Mass":242.231,"Monoisotopic Mass":242.09027}
{"CAS":"1434-85-1","Substance Name":"17beta-Hydroxy-5alpha-estran-3-one","IUPAC Name":"17beta-Hydroxy-5alpha-estran-3-one","Molecular Formula":"C18H28O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H]","InChI":"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1","InChIKey":"RHVBIEJVJWNXBU-PNOKGRBDSA-N","Average Mass":276.42,"Monoisotopic Mass":276.20893}
{"CAS":"19872-52-7","Substance Name":"4-Mercapto-4-methylpentan-2-one","IUPAC Name":"4-Methyl-4-sulfanylpentan-2-one","Molecular Formula":"C6H12OS","SMILES":"CC(=O)CC(C)(C)S","InChI":"InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3","InChIKey":"QRNZMFDCKKEPSX-UHFFFAOYSA-N","Average Mass":132.22,"Monoisotopic Mass":132.06089}
{"CAS":"60-10-6","Substance Name":"(Phenylazo)thioformic acid 2-phenylhydrazide","IUPAC Name":"N',2-Diphenyldiazene-1-carbothiohydrazide","Molecular Formula":"C13H12N4S","SMILES":"S=C(NNC1=CC=CC=C1)N=NC1=CC=CC=C1","InChI":"InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)","InChIKey":"UOFGSWVZMUXXIY-UHFFFAOYSA-N","Average Mass":256.33,"Monoisotopic Mass":256.07827}
{"CAS":"579-21-5","Substance Name":"Lobelanine","IUPAC Name":"2,2'-[(2R,6S)-1-Methylpiperidine-2,6-diyl]bis(1-phenylethan-1-one)","Molecular Formula":"C22H25NO2","SMILES":"CN1[C@@H](CC(=O)C2=CC=CC=C2)CCC[C@H]1CC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+","InChIKey":"IDEMKXUAULKYJV-BGYRXZFFSA-N","Average Mass":335.447,"Monoisotopic Mass":335.18853}
{"CAS":"104041-75-0","Substance Name":"Moroidin","Molecular Formula":"C47H66N14O10","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(NC4=C3C[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC1=CN4C=N1)C([O-])=O)=C2","InChI":"InChI=1S/C47H66N14O10/c1-21(2)14-31-43(67)59-37(23(5)6)44(68)58-32-17-27-26-10-9-24(36(22(3)4)38(45(69)57-31)60-41(65)29-11-12-34(62)53-29)15-30(26)55-39(27)61-19-25(52-20-61)16-33(46(70)71)54-35(63)18-51-40(64)28(56-42(32)66)8-7-13-50-47(48)49/h9-10,15,19-23,28-29,31-33,36-38,55H,7-8,11-14,16-18H2,1-6H3,(H,51,64)(H,53,62)(H,54,63)(H,56,66)(H,57,69)(H,58,68)(H,59,67)(H,60,65)(H,70,71)(H4,48,49,50)/t28-,29-,31-,32-,33-,36+,37-,38-/m0/s1","InChIKey":"UCSHFBQCLZMAJY-QFMFBHDYSA-N","Average Mass":987.133,"Monoisotopic Mass":986.50863}
{"CAS":"NOCAS_1027033","Substance Name":"Neodymium aluminium borate","Molecular Formula":"Al3B4NdO12","SMILES":"[Al+3].[Al+3].[Al+3].[Nd+3].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]","InChI":"InChI=1S/3Al.4BO3.Nd/c;;;4*2-1(3)4;/q3*+3;4*-3;+3","InChIKey":"SHACWCBKHOKZKU-UHFFFAOYSA-N","Average Mass":460.41,"Monoisotopic Mass":458.82854}
{"CAS":"13194-48-4","Substance Name":"Ethoprop","IUPAC Name":"O-Ethyl S,S-dipropyl phosphorodithioate","Molecular Formula":"C8H19O2PS2","SMILES":"CCCSP(=O)(OCC)SCCC","InChI":"InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3","InChIKey":"VJYFKVYYMZPMAB-UHFFFAOYSA-N","Average Mass":242.33,"Monoisotopic Mass":242.05641}
{"CAS":"2766-77-0","Substance Name":"Ponceau 6R","Molecular Formula":"C20H14N2Na2O7S2","SMILES":"[NaH+].[NaH+].OC1=C(N=NC2=CC=CC3=CC=CC=C23)C2=C(C=C(C=C2C=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C20H14N2O7S2.2Na.2H/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16;;;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;;;/q;2*+1;;/p-2","InChIKey":"LYPFNWCSWHCQBH-UHFFFAOYSA-L","Average Mass":504.44,"Monoisotopic Mass":504.00378}
{"CAS":"38070-93-8","Substance Name":"3-Methoxy-8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-f]chromen-4-one","Molecular Formula":"C21H18O4","SMILES":"COC1=C(OC2=C3C=CC(C)(C)OC3=CC=C2C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C21H18O4/c1-21(2)12-11-14-16(25-21)10-9-15-17(22)20(23-3)18(24-19(14)15)13-7-5-4-6-8-13/h4-12H,1-3H3","InChIKey":"QCLBGWSAIHOGCA-UHFFFAOYSA-N","Average Mass":334.371,"Monoisotopic Mass":334.12051}
{"CAS":"34562-29-3","Substance Name":"αlpha-Tocopherol palmitate","IUPAC Name":"2-Hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl hexadecanoate","Molecular Formula":"C45H80O3","SMILES":"CCCCCCCCCCCCCCCCC1(C)CCC2=C(C)C(OC(=O)CCCCCCCCCCCCCCC)=C(C)C(C)=C2O1","InChI":"InChI=1/C45H80O3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-45(6)37-35-41-40(5)43(38(3)39(4)44(41)48-45)47-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-37H2,1-6H3","InChIKey":"HNWBPMDFXRYUGL-UHFFFAOYSA-N","Average Mass":669.132,"Monoisotopic Mass":668.61075}
{"CAS":"1308-06-1","Substance Name":"Cobalt oxide (Co3O4)"}
{"CAS":"4529-04-8","Substance Name":"1-Propynyllithium","IUPAC Name":"Lithium prop-1-yn-1-ide","Molecular Formula":"C3H3Li","SMILES":"[Li+].CC#[C-]","InChI":"InChI=1S/C3H3.Li/c1-3-2;/h1H3;/q-1;+1","InChIKey":"ATKCLEUSJFRRKA-UHFFFAOYSA-N","Average Mass":46,"Monoisotopic Mass":46.03948}
{"CAS":"616-45-5","Substance Name":"2-Pyrrolidinone","IUPAC Name":"Pyrrolidin-2-one","Molecular Formula":"C4H7NO","SMILES":"O=C1CCCN1","InChI":"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)","InChIKey":"HNJBEVLQSNELDL-UHFFFAOYSA-N","Average Mass":85.106,"Monoisotopic Mass":85.05276}
{"CAS":"120410-24-4","Substance Name":"Biapenem","IUPAC Name":"(4R,5S,6S)-3-[(6,7-Dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate","Molecular Formula":"C15H18N4O4S","SMILES":"C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3CN4C=NC=[N+]4C3)=C(N2C1=O)C([O-])=O","InChI":"InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1","InChIKey":"MRMBZHPJVKCOMA-YJFSRANCSA-N","Average Mass":350.39,"Monoisotopic Mass":350.10488}
{"CAS":"16039-52-4","Substance Name":"Copper lactate","IUPAC Name":"Copper(2+) bis(2-hydroxypropanoate)","Molecular Formula":"C6H10CuO6","SMILES":"[Cu++].CC(O)C([O-])=O.CC(O)C([O-])=O","InChI":"InChI=1S/2C3H6O3.Cu/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2","InChIKey":"DYROSKSLMAPFBZ-UHFFFAOYSA-L","Average Mass":241.686,"Monoisotopic Mass":240.97734}
{"CAS":"5118-29-6","Substance Name":"Melitracen","IUPAC Name":"3-(10,10-Dimethylanthracen-9(10H)-ylidene)-N,N-dimethylpropan-1-amine","Molecular Formula":"C21H25N","SMILES":"CN(C)CCC=C1C2=C(C=CC=C2)C(C)(C)C2=C1C=CC=C2","InChI":"InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3","InChIKey":"GWWLWDURRGNSRS-UHFFFAOYSA-N","Average Mass":291.438,"Monoisotopic Mass":291.1987}
{"CAS":"24356-94-3","Substance Name":"Deladroxone","IUPAC Name":"(4aR,4bS,6aS,6bS,8R,9aR,10aS,10bR)-6b-Acetyl-4a,6a,8-trimethyl-8-phenyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one","Molecular Formula":"C29H36O4","SMILES":"CC(=O)[C@@]12O[C@@](C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C1=CC=CC=C1","InChI":"InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1","InChIKey":"AHBKIEXBQNRDNL-FVCOMRFXSA-N","Average Mass":448.603,"Monoisotopic Mass":448.26136}
{"CAS":"12069-94-2","Substance Name":"Niobium carbide"}
{"CAS":"930-27-8","Substance Name":"3-Methylfuran","IUPAC Name":"3-Methylfuran","Molecular Formula":"C5H6O","SMILES":"CC1=COC=C1","InChI":"InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3","InChIKey":"KJRRQXYWFQKJIP-UHFFFAOYSA-N","Average Mass":82.102,"Monoisotopic Mass":82.04187}
{"CAS":"89686-69-1","Substance Name":"2,2'-isopropylidenebis(tetrahydrofuran)","IUPAC Name":"2,2'-(Propane-2,2-diyl)bis(oxolane)","Molecular Formula":"C11H20O2","SMILES":"CC(C)(C1CCCO1)C1CCCO1","InChI":"InChI=1/C11H20O2/c1-11(2,9-5-3-7-12-9)10-6-4-8-13-10/h9-10H,3-8H2,1-2H3","InChIKey":"FZLHAQMQWDDWFI-UHFFFAOYSA-N","Average Mass":184.279,"Monoisotopic Mass":184.14633}
{"CAS":"13242-44-9","Substance Name":"N,N-Dimethylcysteamine hydrochloride","IUPAC Name":"2-(Dimethylamino)ethane-1-thiol--hydrogen chloride (1/1)","Molecular Formula":"C4H12ClNS","SMILES":"Cl.CN(C)CCS","InChI":"InChI=1S/C4H11NS.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H","InChIKey":"NRVFDGZJTPCULU-UHFFFAOYSA-N","Average Mass":141.66,"Monoisotopic Mass":141.0379}
{"CAS":"3025-30-7","Substance Name":"Ethyl (2E,4Z)-deca-2,4-dienoate","IUPAC Name":"Ethyl (2E,4Z)-deca-2,4-dienoate","Molecular Formula":"C12H20O2","SMILES":"CCCCC\\C=C/C=C/C(=O)OCC","InChI":"InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+","InChIKey":"OPCRGEVPIBLWAY-QNRZBPGKSA-N","Average Mass":196.29,"Monoisotopic Mass":196.14633}
{"CAS":"115029-33-9","Substance Name":"1,3,4,5,7,8-Hexanitrooctahydrodiimidazo[4,5-b:4',5'-e]pyrazine-2,6(1H,3H)-dione","Molecular Formula":"C6H4N12O14","SMILES":"[O-][N+](=O)N1C2C(N(C1=O)[N+]([O-])=O)N(C1C(N(C(=O)N1[N+]([O-])=O)[N+]([O-])=O)N2[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1/C6H4N12O14/c19-5-9(15(25)26)1-2(10(5)16(27)28)8(14(23)24)4-3(7(1)13(21)22)11(17(29)30)6(20)12(4)18(31)32/h1-4H","InChIKey":"ZFBXJPJQJKATGM-UHFFFAOYNA-N","Average Mass":468.168,"Monoisotopic Mass":467.99699}
{"CAS":"77-42-9","Substance Name":"beta-Santalol","IUPAC Name":"(2Z)-2-Methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol","Molecular Formula":"C15H24O","SMILES":"C\\C(CO)=C\\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C","InChI":"InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1","InChIKey":"OJYKYCDSGQGTRJ-GQYWAMEOSA-N","Average Mass":220.356,"Monoisotopic Mass":220.18272}
{"CAS":"13232-74-1","Substance Name":"Hexanitrobenzene","IUPAC Name":"Hexanitrobenzene","Molecular Formula":"C6N6O12","SMILES":"[O-][N+](=O)C1=C(C(=C(C(=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6N6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18","InChIKey":"BVKZIAODKDJPLW-UHFFFAOYSA-N","Average Mass":348.096,"Monoisotopic Mass":347.95742}
{"CAS":"912444-00-9","Substance Name":"Veliparib","IUPAC Name":"2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide","Molecular Formula":"C13H16N4O","SMILES":"C[C@@]1(CCCN1)C1=NC2=C(C=CC=C2N1)C(N)=O","InChI":"InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1","InChIKey":"JNAHVYVRKWKWKQ-CYBMUJFWSA-N","Average Mass":244.298,"Monoisotopic Mass":244.13241}
{"CAS":"633-03-4","Substance Name":"Brilliant Green","IUPAC Name":"4-{[4-(Diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate","Molecular Formula":"C27H34N2O4S","SMILES":"OS([O-])(=O)=O.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC","InChI":"InChI=1S/C27H33N2.H2O4S/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-5(2,3)4/h9-21H,5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1","InChIKey":"NNBFNNNWANBMTI-UHFFFAOYSA-M","Average Mass":482.64,"Monoisotopic Mass":482.22393}
{"CAS":"3836-23-5","Substance Name":"Noristerat","IUPAC Name":"3-Oxo-17alpha-19-norpregn-4-en-20-yn-17-yl heptanoate","Molecular Formula":"C27H38O3","SMILES":"[H][C@@]12CC[C@@](OC(=O)CCCCCC)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1","InChIKey":"APTGJECXMIKIET-WOSSHHRXSA-N","Average Mass":410.598,"Monoisotopic Mass":410.2821}
{"CAS":"535-26-2","Substance Name":"Aposcopolamine","Molecular Formula":"C17H19NO3","SMILES":"CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(=C)C1=CC=CC=C1","InChI":"InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13-,14+,15-,16+","InChIKey":"JJNVDCBKBUSUII-JGPUMOJJSA-N","Average Mass":285.343,"Monoisotopic Mass":285.13649}
{"CAS":"97400-76-5","Substance Name":"Oreobeiline","Molecular Formula":"C19H27NO4","SMILES":"[H][C@@]12C[C@@H](O)[C@@H](C[C@]11CCN(C)[C@H]2CC2=CC(O)=C(OC)C=C12)OC","InChI":"InChI=1S/C19H27NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7,9,13-14,16,18,21-22H,4-6,8,10H2,1-3H3/t13-,14-,16+,18+,19-/m0/s1","InChIKey":"CARXYYOGTFJDBP-LBCSOOOPSA-N","Average Mass":333.428,"Monoisotopic Mass":333.19401}
{"CAS":"60895-85-4","Substance Name":"Testosterone furoate","Molecular Formula":"C24H30O4","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)C1=CC=CO1","InChI":"InChI=1S/C24H30O4/c1-23-11-9-16(25)14-15(23)5-6-17-18-7-8-21(24(18,2)12-10-19(17)23)28-22(26)20-4-3-13-27-20/h3-4,13-14,17-19,21H,5-12H2,1-2H3/t17-,18-,19-,21-,23-,24-/m0/s1","InChIKey":"GGOXAZFFJDKPQA-QRPBXLKNSA-N","Average Mass":382.5,"Monoisotopic Mass":382.21441}
{"CAS":"554-18-7","Substance Name":"Glucosulfone sodium","IUPAC Name":"Disodium (2R,3S,4R,5R,2'R,3'S,4'R,5'R)-1,1'-{sulfonylbis[(4,1-phenylene)azanediyl]}bis(2,3,4,5,6-pentahydroxyhexane-1-sulfonate) (non-preferred name)","Molecular Formula":"C24H34N2Na2O18S3","SMILES":"[Na+].[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S([O-])(=O)=O)C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C24H36N2O18S3.2Na/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28;;/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/t15-,16-,17-,18-,19+,20+,21-,22-,23?,24?;;/m1../s1","InChIKey":"NLLGJEMIZSAJFN-AAFOHLTDSA-L","Average Mass":780.69,"Monoisotopic Mass":780.07641}
{"CAS":"6804-07-5","Substance Name":"Carbadox","IUPAC Name":"Methyl (2E)-2-[(1,4-dioxo-1lambda~5~,4lambda~5~-quinoxalin-2-yl)methylidene]hydrazine-1-carboxylate","Molecular Formula":"C11H10N4O4","SMILES":"COC(=O)N\\N=C\\C1=[N+]([O-])C2=C(C=CC=C2)[N+]([O-])=C1","InChI":"InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+","InChIKey":"OVGGLBAWFMIPPY-WUXMJOGZSA-N","Average Mass":262.225,"Monoisotopic Mass":262.0702}
{"CAS":"331-39-5","Substance Name":"3,4-Dihydroxycinnamic acid","IUPAC Name":"3-(3,4-Dihydroxyphenyl)prop-2-enoic acid","Molecular Formula":"C9H8O4","SMILES":"OC(=O)C=CC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)","InChIKey":"QAIPRVGONGVQAS-UHFFFAOYSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"42863-81-0","Substance Name":"7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-2H-pyrido[3,2-e][1,4]diazepin-2-one","IUPAC Name":"7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-2H-pyrido[3,2-e][1,4]diazepin-2-one","Molecular Formula":"C14H9Cl2N3O2","SMILES":"OC1N=C(C2=CC=CC=C2Cl)C2=NC(Cl)=CC=C2NC1=O","InChI":"InChI=1/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)","InChIKey":"JEJOFYTVMFVKQA-UHFFFAOYSA-N","Average Mass":322.15,"Monoisotopic Mass":321.00718}
{"CAS":"1335331-46-8","Substance Name":"2-({[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]amino}methyl)phenol","IUPAC Name":"2-({[2-(4-Bromo-2,5-dimethoxyphenyl)ethyl]amino}methyl)phenol","Molecular Formula":"C17H20BrNO3","SMILES":"COC1=CC(CCNCC2=C(O)C=CC=C2)=C(OC)C=C1Br","InChI":"InChI=1S/C17H20BrNO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3","InChIKey":"RSUNJYKZRKIBNB-UHFFFAOYSA-N","Average Mass":366.255,"Monoisotopic Mass":365.06266}
{"CAS":"32665-36-4","Substance Name":"Eprozinol","IUPAC Name":"3-[4-(2-Methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-1-ol","Molecular Formula":"C22H30N2O2","SMILES":"COC(CN1CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3","InChIKey":"QSRHLIUOSXVKTG-UHFFFAOYSA-N","Average Mass":354.494,"Monoisotopic Mass":354.23073}
{"CAS":"1445-79-0","Substance Name":"Trimethylgallium","IUPAC Name":"Trimethylgallane","Molecular Formula":"C3H9Ga","SMILES":"C[Ga](C)C","InChI":"InChI=1S/3CH3.Ga/h3*1H3;","InChIKey":"XCZXGTMEAKBVPV-UHFFFAOYSA-N","Average Mass":114.828,"Monoisotopic Mass":113.996}
{"CAS":"883031-03-6","Substance Name":"HC 067047","IUPAC Name":"2-Methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide","Molecular Formula":"C26H28F3N3O2","SMILES":"CC1=C(C=C(N1CCCN1CCOCC1)C1=CC=CC=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F","InChI":"InChI=1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)","InChIKey":"NCZYSQOTAYFTNM-UHFFFAOYSA-N","Average Mass":471.524,"Monoisotopic Mass":471.21336}
{"CAS":"802906-73-6","Substance Name":"Basimglurant","Molecular Formula":"C18H13ClFN3","SMILES":"CC1=NC(C#CC2=CC(Cl)=NC=C2)=C(C)N1C1=CC=C(F)C=C1","InChI":"InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3","InChIKey":"UPZWINBEAHDTLA-UHFFFAOYSA-N","Average Mass":325.77,"Monoisotopic Mass":325.0782}
{"CAS":"4731-88-8","Substance Name":"3,3',5-Triiodothyronamine","IUPAC Name":"4-[4-(2-Aminoethyl)-2,6-diiodophenoxy]-2-iodophenol","Molecular Formula":"C14H12I3NO2","SMILES":"NCCC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1","InChI":"InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2","InChIKey":"KIXGKGGCXPSNDX-UHFFFAOYSA-N","Average Mass":606.968,"Monoisotopic Mass":606.80021}
{"CAS":"15676-16-1","Substance Name":"Sulpiride","IUPAC Name":"N-[(1-Ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide","Molecular Formula":"C15H23N3O4S","SMILES":"CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O","InChI":"InChI=1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)","InChIKey":"BGRJTUBHPOOWDU-UHFFFAOYSA-N","Average Mass":341.43,"Monoisotopic Mass":341.14093}
{"CAS":"1009119-64-5","Substance Name":"Daclatasvir","Molecular Formula":"C40H50N8O6","SMILES":"[H]C(NC(=O)OC)(C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@]1([H])CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C","InChI":"InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1","InChIKey":"FKRSSPOQAMALKA-CUPIEXAXSA-N","Average Mass":738.89,"Monoisotopic Mass":738.38533}
{"CAS":"161416-43-9","Substance Name":"3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine","IUPAC Name":"3-{[(2S)-1-Methylpyrrolidin-2-yl]methoxy}pyridine","Molecular Formula":"C11H16N2O","SMILES":"CN1CCC[C@H]1COC1=CN=CC=C1","InChI":"InChI=1S/C11H16N2O/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11/h2,5-6,8,10H,3-4,7,9H2,1H3/t10-/m0/s1","InChIKey":"MVLJPWPLDPHKST-JTQLQIEISA-N","Average Mass":192.262,"Monoisotopic Mass":192.12626}
{"CAS":"593-95-3","Substance Name":"Carbonyl bromide","IUPAC Name":"Carbonyl dibromide","Molecular Formula":"CBr2O","SMILES":"BrC(Br)=O","InChI":"InChI=1S/CBr2O/c2-1(3)4","InChIKey":"MOIPGXQKZSZOQX-UHFFFAOYSA-N","Average Mass":187.818,"Monoisotopic Mass":185.83159}
{"CAS":"263717-53-9","Substance Name":"Propylpyrazoletriol","IUPAC Name":"4,4',4''-(4-Propyl-1H-pyrazole-1,3,5-triyl)triphenol","Molecular Formula":"C24H22N2O3","SMILES":"CCCC1=C(N(N=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3","InChIKey":"IOTXSIGGFRQYKW-UHFFFAOYSA-N","Average Mass":386.451,"Monoisotopic Mass":386.16304}
{"CAS":"1079-66-9","Substance Name":"Diphenylphosphinous chloride","IUPAC Name":"Diphenylphosphinous chloride","Molecular Formula":"C12H10ClP","SMILES":"ClP(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10ClP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","InChIKey":"XGRJZXREYAXTGV-UHFFFAOYSA-N","Average Mass":220.64,"Monoisotopic Mass":220.02086}
{"CAS":"54789-92-3","Substance Name":"2,3-Dihydroxybutanedihydrazonic acid","IUPAC Name":"2,3-Dihydroxybutanedihydrazonic acid","Molecular Formula":"C4H10N4O4","SMILES":"NN=C(O)C(O)C(O)C(O)=NN","InChI":"InChI=1S/C4H10N4O4/c5-7-3(11)1(9)2(10)4(12)8-6/h1-2,9-10H,5-6H2,(H,7,11)(H,8,12)","InChIKey":"MDJZGXRFYKPSIM-UHFFFAOYSA-N","Average Mass":178.148,"Monoisotopic Mass":178.0702}
{"CAS":"116103-86-7","Substance Name":"Katanosin A","Molecular Formula":"C57H95N15O17","SMILES":"CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC1C(OC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(NC1=O)C(O)C(C)C)C(C)C)C(C)O)C(O)C(N)=O)C1=CC=CC=C1","InChI":"InChI=1/C57H95N15O17/c1-25(2)20-32(58)47(79)65-35(22-27(5)6)50(82)72-42-45(31-16-13-12-14-17-31)89-56(88)36(24-73)67-54(86)41(44(77)46(59)78)68-37(75)23-63-51(83)39(30(11)74)70-52(84)38(28(7)8)69-48(80)33(18-15-19-62-57(60)61)64-49(81)34(21-26(3)4)66-53(85)40(71-55(42)87)43(76)29(9)10/h12-14,16-17,25-30,32-36,38-45,73-74,76-77H,15,18-24,58H2,1-11H3,(H2,59,78)(H,63,83)(H,64,81)(H,65,79)(H,66,85)(H,67,86)(H,68,75)(H,69,80)(H,70,84)(H,71,87)(H,72,82)(H4,60,61,62)","InChIKey":"SHQGVBSYOMBSEU-UHFFFAOYNA-N","Average Mass":1262.475,"Monoisotopic Mass":1261.70304}
{"CAS":"35142-68-8","Substance Name":"Homopipramol","IUPAC Name":"2-{4-[3-(5H-Dibenzo[b,f]azepin-5-yl)propyl]-1,4-diazepan-1-yl}ethan-1-ol","Molecular Formula":"C24H31N3O","SMILES":"OCCN1CCCN(CCCN2C3=CC=CC=C3C=CC3=CC=CC=C23)CC1","InChI":"InChI=1S/C24H31N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-4,7-12,28H,5-6,13-20H2","InChIKey":"AXJPNVUUDXTSOL-UHFFFAOYSA-N","Average Mass":377.532,"Monoisotopic Mass":377.24671}
{"CAS":"2198-94-9","Substance Name":"(4beta)-12,13-Epoxytrichothec-9-ene-4,15-diyl diacetate","IUPAC Name":"2alpha,4alpha-12,13-Epoxytrichothec-9-ene-4,15-diyl diacetate","Molecular Formula":"C19H26O6","SMILES":"[H][C@]1(C[C@]2([H])O[C@]3([H])C=C(C)CC[C@]3(COC(C)=O)[C@]1(C)C21CO1)OC(C)=O","InChI":"InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-8-14(24-13(3)21)17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15-,16+,17-,18-,19?/m1/s1","InChIKey":"CVJVDRZXGYXIET-FIVDJWHLSA-N","Average Mass":350.411,"Monoisotopic Mass":350.17294}
{"CAS":"33745-21-0","Substance Name":"Cannabivarin","IUPAC Name":"6,6,9-Trimethyl-3-propyl-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C19H22O2","SMILES":"CCCC1=CC(O)=C2C(OC(C)(C)C3=C2C=C(C)C=C3)=C1","InChI":"InChI=1S/C19H22O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h7-11,20H,5-6H2,1-4H3","InChIKey":"SVTKBAIRFMXQQF-UHFFFAOYSA-N","Average Mass":282.383,"Monoisotopic Mass":282.16198}
{"CAS":"95-48-7","Substance Name":"o-Cresol","IUPAC Name":"2-Methylphenol","Molecular Formula":"C7H8O","SMILES":"CC1=C(O)C=CC=C1","InChI":"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","InChIKey":"QWVGKYWNOKOFNN-UHFFFAOYSA-N","Average Mass":108.14,"Monoisotopic Mass":108.05751}
{"CAS":"1028-33-7","Substance Name":"Pentifylline","IUPAC Name":"1-Hexyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C13H20N4O2","SMILES":"CCCCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O","InChI":"InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3","InChIKey":"MRWQRJMESRRJJB-UHFFFAOYSA-N","Average Mass":264.329,"Monoisotopic Mass":264.15863}
{"CAS":"1224-94-8","Substance Name":"Androsta-5,16-dien-3-ol","IUPAC Name":"Androsta-5,16-dien-3beta-ol","Molecular Formula":"C19H28O","SMILES":"[H][C@@]12CC=C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,5,9,14-17,20H,4,6-8,10-12H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"QVHPTAJAHUONLV-DYKIIFRCSA-N","Average Mass":272.432,"Monoisotopic Mass":272.21402}
{"CAS":"4312-99-6","Substance Name":"1-Octen-3-one","IUPAC Name":"Oct-1-en-3-one","Molecular Formula":"C8H14O","SMILES":"CCCCCC(=O)C=C","InChI":"InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3","InChIKey":"KLTVSWGXIAYTHO-UHFFFAOYSA-N","Average Mass":126.199,"Monoisotopic Mass":126.10447}
{"CAS":"2043-43-8","Substance Name":"2-Hydroxypropanamide","IUPAC Name":"2-Hydroxypropanamide","Molecular Formula":"C3H7NO2","SMILES":"CC(O)C(N)=O","InChI":"InChI=1/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)","InChIKey":"SXQFCVDSOLSHOQ-UHFFFAOYSA-N","Average Mass":89.094,"Monoisotopic Mass":89.04768}
{"CAS":"16128-88-4","Substance Name":"2,5-Dimethoxy-4-ethoxyamphetamine","IUPAC Name":"1-(4-Ethoxy-2,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C13H21NO3","SMILES":"CCOC1=C(OC)C=C(CC(C)N)C(OC)=C1","InChI":"InChI=1S/C13H21NO3/c1-5-17-13-8-11(15-3)10(6-9(2)14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3","InChIKey":"ITZLAXJQDMGDEO-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"492-97-7","Substance Name":"2,2'-Bithiophene","IUPAC Name":"2,2'-Bithiophene","Molecular Formula":"C8H6S2","SMILES":"S1C=CC=C1C1=CC=CS1","InChI":"InChI=1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H","InChIKey":"OHZAHWOAMVVGEL-UHFFFAOYSA-N","Average Mass":166.26,"Monoisotopic Mass":165.99109}
{"CAS":"1050-79-9","Substance Name":"Moperone","IUPAC Name":"1-(4-Fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one","Molecular Formula":"C22H26FNO2","SMILES":"CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1","InChI":"InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3","InChIKey":"AGAHNABIDCTLHW-UHFFFAOYSA-N","Average Mass":355.453,"Monoisotopic Mass":355.19476}
{"CAS":"1445-75-6","Substance Name":"Bis(1-methylethyl) methylphosphonate","IUPAC Name":"Dipropan-2-yl methylphosphonate","Molecular Formula":"C7H17O3P","SMILES":"CC(C)OP(C)(=O)OC(C)C","InChI":"InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3","InChIKey":"WOAFDHWYKSOANX-UHFFFAOYSA-N","Average Mass":180.184,"Monoisotopic Mass":180.09153}
{"CAS":"1246264-45-8","Substance Name":"Bezlotoxumab"}
{"CAS":"NOCAS_870112","Substance Name":"1-Amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-1,2,3,9,12,15-hexahydro-10H,13H-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione","IUPAC Name":"1-Amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-1,2,3,9,12,15-hexahydro-10H,13H-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione","Molecular Formula":"C24H22FN3O4","SMILES":"CCC1(O)C(=O)OCC2=C1C=C1N(CC3=C4C(N)CCC5=C4C(=CC(F)=C5C)N=C13)C2=O","InChI":"InChI=1/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3","InChIKey":"ZVYVPGLRVWUPMP-UHFFFAOYSA-N","Average Mass":435.455,"Monoisotopic Mass":435.15943}
{"CAS":"195-19-7","Substance Name":"Benzo[c]phenanthrene","IUPAC Name":"Benzo[c]phenanthrene","Molecular Formula":"C18H12","SMILES":"C1=CC=C2C(C=CC3=C2C2=CC=CC=C2C=C3)=C1","InChI":"InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H","InChIKey":"TUAHORSUHVUKBD-UHFFFAOYSA-N","Average Mass":228.294,"Monoisotopic Mass":228.0939}
{"CAS":"32993-05-8","Substance Name":"Ruthenium(2+) chloride 1,3-cyclopentadienide - triphenylphosphine (1:1:1:2)","Molecular Formula":"C41H37ClP2Ru","SMILES":"[Cl-].[RuH2++].C1C=CC=[C-]1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C18H15P.C5H5.ClH.Ru.2H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;;;/h2*1-15H;1-3H,4H2;1H;;;/q;;-1;;+2;;/p-1","InChIKey":"IESHSCPIXWHROM-UHFFFAOYSA-M","Average Mass":728.21,"Monoisotopic Mass":728.11025}
{"CAS":"7648-98-8","Substance Name":"Ambenonium","IUPAC Name":"N,N'-[(1,2-Dioxoethane-1,2-diyl)bis(azanediylethane-2,1-diyl)]bis{N-[(2-chlorophenyl)methyl]-N-ethylethan-1-aminium}","Molecular Formula":"C28H42Cl2N4O2","SMILES":"CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=C(Cl)C=CC=C1)CC1=C(Cl)C=CC=C1","InChI":"InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2","InChIKey":"OMHBPUNFVFNHJK-UHFFFAOYSA-P","Average Mass":537.57,"Monoisotopic Mass":536.26738}
{"CAS":"607-80-7","Substance Name":"Sesamin","Molecular Formula":"C20H18O6","SMILES":"C1OC2=CC=C(C=C2O1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC=C2OCOC2=C1","InChI":"InChI=1/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/s2","InChIKey":"PEYUIKBAABKQKQ-FSXZITTHNA-N","Average Mass":354.358,"Monoisotopic Mass":354.11034}
{"CAS":"1271-19-8","Substance Name":"Titanocene dichloride","IUPAC Name":"Titanium(4+) chloride cyclopenta-2,4-dien-1-ide (1/2/2)","Molecular Formula":"C10H10Cl2Ti","SMILES":"Cl[Ti]Cl.c1cccc1.c1cccc1","Average Mass":248.96,"Monoisotopic Mass":247.9639}
{"CAS":"8052-42-4","Substance Name":"Asphalt"}
{"CAS":"81226-60-0","Substance Name":"3-(4-(4-Chlorophenyl-4-hydroxypiperidino)methyl)indole","IUPAC Name":"4-(4-Chlorophenyl)-1-[(1H-indol-3-yl)methyl]piperidin-4-ol","Molecular Formula":"C20H21ClN2O","SMILES":"OC1(CCN(CC2=CNC3=CC=CC=C23)CC1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2","InChIKey":"LLBLNMUONVVVPG-UHFFFAOYSA-N","Average Mass":340.85,"Monoisotopic Mass":340.13424}
{"CAS":"106777-19-9","Substance Name":"2-C-[(Phosphonooxy)methyl]-D-ribonic acid","IUPAC Name":"2-C-[(Phosphonooxy)methyl]pentonic acid","Molecular Formula":"C6H13O10P","SMILES":"OCC(O)C(O)C(O)(COP(O)(O)=O)C(O)=O","InChI":"InChI=1/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)","InChIKey":"UJTMIRNFEXKGMS-UHFFFAOYSA-N","Average Mass":276.134,"Monoisotopic Mass":276.02463}
{"CAS":"148-82-3","Substance Name":"Melphalan","IUPAC Name":"4-[Bis(2-chloroethyl)amino]-L-phenylalanine","Molecular Formula":"C13H18Cl2N2O2","SMILES":"N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O","InChI":"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1","InChIKey":"SGDBTWWWUNNDEQ-LBPRGKRZSA-N","Average Mass":305.2,"Monoisotopic Mass":304.07453}
{"CAS":"76956-02-0","Substance Name":"Loxtidine","IUPAC Name":"{1-Methyl-5-[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)amino]-1H-1,2,4-triazol-3-yl}methanol","Molecular Formula":"C19H29N5O2","SMILES":"CN1N=C(CO)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1","InChI":"InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)","InChIKey":"VTLNPNNUIJHJQB-UHFFFAOYSA-N","Average Mass":359.474,"Monoisotopic Mass":359.23212}
{"CAS":"110-93-0","Substance Name":"6-Methyl-5-hepten-2-one","IUPAC Name":"6-Methylhept-5-en-2-one","Molecular Formula":"C8H14O","SMILES":"CC(C)=CCCC(C)=O","InChI":"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3","InChIKey":"UHEPJGULSIKKTP-UHFFFAOYSA-N","Average Mass":126.199,"Monoisotopic Mass":126.10447}
{"CAS":"23246-96-0","Substance Name":"Riddelliine","IUPAC Name":"(15Z)-12,18-Dihydroxy-13,19-didehydrosenecionan-11,16-dione","Molecular Formula":"C18H23NO6","SMILES":"C\\C=C1\\CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23","InChI":"InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1","InChIKey":"SVCNNZDUGWLODJ-RAYFHMIRSA-N","Average Mass":349.383,"Monoisotopic Mass":349.15254}
{"CAS":"67-47-0","Substance Name":"5-(Hydroxymethyl)-2-furfural","IUPAC Name":"5-(Hydroxymethyl)furan-2-carbaldehyde","Molecular Formula":"C6H6O3","SMILES":"OCC1=CC=C(O1)C=O","InChI":"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","InChIKey":"NOEGNKMFWQHSLB-UHFFFAOYSA-N","Average Mass":126.111,"Monoisotopic Mass":126.03169}
{"CAS":"303-47-9","Substance Name":"Ochratoxin A","IUPAC Name":"N-[(3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalanine","Molecular Formula":"C20H18ClNO6","SMILES":"C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1","InChIKey":"RWQKHEORZBHNRI-BMIGLBTASA-N","Average Mass":403.82,"Monoisotopic Mass":403.08227}
{"CAS":"1115-99-7","Substance Name":"Gallium, triethyl-","IUPAC Name":"Triethylgallane","Molecular Formula":"C6H15Ga","SMILES":"CC[Ga](CC)CC","InChI":"InChI=1S/3C2H5.Ga/c3*1-2;/h3*1H2,2H3;","InChIKey":"RGGPNXQUMRMPRA-UHFFFAOYSA-N","Average Mass":156.909,"Monoisotopic Mass":156.04295}
{"CAS":"13842-83-6","Substance Name":"Plutonium(3+) trifluoride","IUPAC Name":"Plutonium(3+) trifluoride","Molecular Formula":"F3Pu","SMILES":"[F-].[F-].[F-].[Pu+3]","InChI":"InChI=1S/3FH.Pu/h3*1H;/q;;;+3/p-3","InChIKey":"DBYIUAMLRDFZJJ-UHFFFAOYSA-K","Average Mass":300.995,"Monoisotopic Mass":300.995}
{"CAS":"76-54-0","Substance Name":"2′,7′-Dichlorofluorescein","IUPAC Name":"2',7'-Dichloro-3',6'-dihydroxy-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one","Molecular Formula":"C20H10Cl2O5","SMILES":"OC1=C(Cl)C=C2C(OC3=CC(O)=C(Cl)C=C3C22OC(=O)C3=C2C=CC=C3)=C1","InChI":"InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H","InChIKey":"VFNKZQNIXUFLBC-UHFFFAOYSA-N","Average Mass":401.2,"Monoisotopic Mass":399.99053}
{"CAS":"74698-44-5","Substance Name":"1-(1,3-Benzodioxol-5-yl)-N-(2-methoxyethyl)propan-2-amine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-(2-methoxyethyl)propan-2-amine","Molecular Formula":"C13H19NO3","SMILES":"COCCNC(C)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C13H19NO3/c1-10(14-5-6-15-2)7-11-3-4-12-13(8-11)17-9-16-12/h3-4,8,10,14H,5-7,9H2,1-2H3","InChIKey":"LOZJEWOZOKSOKA-UHFFFAOYSA-N","Average Mass":237.299,"Monoisotopic Mass":237.13649}
{"CAS":"257-24-9","Substance Name":"heptalene","IUPAC Name":"Heptalene","Molecular Formula":"C12H10","SMILES":"C1=CC=C2C=CC=CC=C2C=C1","InChI":"InChI=1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H","InChIKey":"DDTGNKBZWQHIEH-UHFFFAOYSA-N","Average Mass":154.212,"Monoisotopic Mass":154.07825}
{"CAS":"98629-43-7","Substance Name":"Gusperimus","IUPAC Name":"N-[2-({4-[(3-Aminopropyl)amino]butyl}amino)-1-hydroxy-2-oxoethyl]-7-carbamimidamidoheptanamide","Molecular Formula":"C17H37N7O3","SMILES":"NCCCNCCCCNC(=O)C(O)NC(=O)CCCCCCNC(N)=N","InChI":"InChI=1/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)","InChIKey":"IDINUJSAMVOPCM-UHFFFAOYSA-N","Average Mass":387.529,"Monoisotopic Mass":387.29579}
{"CAS":"128-60-9","Substance Name":"Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16-nitro-","IUPAC Name":"16-Nitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione","Molecular Formula":"C34H15NO4","SMILES":"[O-][N+](=O)C1=C2C3=C4C(=CC=C5C(=O)C6=C(C=CC=C6)C(C=C3)=C45)C3=C2C2=C(C=C3)C(=O)C3=C(C=CC=C3)C2=C1","InChI":"InChI=1S/C34H15NO4/c36-33-21-7-3-1-5-16(21)18-9-12-23-28-19(10-13-24(33)29(18)28)20-11-14-25-30-26(15-27(35(38)39)31(23)32(20)30)17-6-2-4-8-22(17)34(25)37/h1-15H","InChIKey":"LNNHYUOWYOSHPH-UHFFFAOYSA-N","Average Mass":501.497,"Monoisotopic Mass":501.10011}
{"CAS":"18309-32-5","Substance Name":"Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1R,5R)-","IUPAC Name":"(1R,5R)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one","Molecular Formula":"C10H14O","SMILES":"CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C","InChI":"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1","InChIKey":"DCSCXTJOXBUFGB-SFYZADRCSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"123-72-8","Substance Name":"Butyraldehyde","IUPAC Name":"Butanal","Molecular Formula":"C4H8O","SMILES":"CCCC=O","InChI":"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3","InChIKey":"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","Average Mass":72.107,"Monoisotopic Mass":72.05751}
{"CAS":"3481-12-7","Substance Name":"Sodium naphthalide","IUPAC Name":"Sodium naphthalen-1-ide","Molecular Formula":"C10H7Na","SMILES":"[Na+].C1=CC=C2[C-]=CC=CC2=C1","InChI":"InChI=1S/C10H7.Na/c1-2-6-10-8-4-3-7-9(10)5-1;/h1-7H;/q-1;+1","InChIKey":"QLUMLEDLZDMGDW-UHFFFAOYSA-N","Average Mass":150.156,"Monoisotopic Mass":150.04454}
{"CAS":"110-57-6","Substance Name":"(2E)-1,4-Dichlorobut-2-ene","IUPAC Name":"(2E)-1,4-Dichlorobut-2-ene","Molecular Formula":"C4H6Cl2","SMILES":"ClC\\C=C\\CCl","InChI":"InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+","InChIKey":"FQDIANVAWVHZIR-OWOJBTEDSA-N","Average Mass":124.99,"Monoisotopic Mass":123.98466}
{"CAS":"12013-56-8","Substance Name":"Calcium disilicide"}
{"CAS":"2508-47-6","Substance Name":"(16alpha, 17beta)-Estra-1,3,5(10)-triene-3,16,17-triol 16,17-diacetate 3-benzoate","IUPAC Name":"16alpha,17beta-Bis(acetyloxy)estra-1(10),2,4-trien-3-yl benzoate","Molecular Formula":"C29H32O6","SMILES":"[H][C@@]12C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)C4=CC=CC=C4)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23-,24-,25+,26-,27+,29+/m1/s1","InChIKey":"VQHGRIUWSVCJPX-HSZAMCLRSA-N","Average Mass":476.569,"Monoisotopic Mass":476.21989}
{"CAS":"11066-49-2","Substance Name":"Isononylphenol"}
{"CAS":"66-81-9","Substance Name":"Cycloheximide","IUPAC Name":"4-{(2R)-2-[(1S,3S,5S)-3,5-Dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione","Molecular Formula":"C15H23NO4","SMILES":"[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1","InChI":"InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1","InChIKey":"YPHMISFOHDHNIV-FSZOTQKASA-N","Average Mass":281.352,"Monoisotopic Mass":281.16271}
{"CAS":"761423-87-4","Substance Name":"Ipragliflozin","Molecular Formula":"C21H21FO5S","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(F)C(CC2=CC3=C(S2)C=CC=C3)=C1","InChI":"InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1","InChIKey":"AHFWIQIYAXSLBA-RQXATKFSSA-N","Average Mass":404.45,"Monoisotopic Mass":404.10937}
{"CAS":"203-33-8","Substance Name":"Benzo[a]fluoranthene","IUPAC Name":"Benzo[a]aceanthrylene","Molecular Formula":"C20H12","SMILES":"C1=CC=C2C(=C1)C1=CC=CC3=CC4=CC=CC=C4C2=C13","InChI":"InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H","InChIKey":"OQDXASJSCOTNQS-UHFFFAOYSA-N","Average Mass":252.316,"Monoisotopic Mass":252.0939}
{"CAS":"7280-37-7","Substance Name":"Estropipate","IUPAC Name":"17-Oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate--piperazine (1/1)","Molecular Formula":"C22H32N2O5S","SMILES":"C1CNCCN1.C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O","InChI":"InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1","InChIKey":"HZEQBCVBILBTEP-ZFINNJDLSA-N","Average Mass":436.57,"Monoisotopic Mass":436.20319}
{"CAS":"366789-02-8","Substance Name":"Rivaroxaban","IUPAC Name":"5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide","Molecular Formula":"C19H18ClN3O5S","SMILES":"ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O","InChI":"InChI=1/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/s2","InChIKey":"KGFYHTZWPPHNLQ-YQTOOIBONA-N","Average Mass":435.88,"Monoisotopic Mass":435.06557}
{"CAS":"17739-47-8","Substance Name":"Phosphorous nitride","IUPAC Name":"Nitrilophosphane","Molecular Formula":"NP","SMILES":"N#P","InChI":"InChI=1S/NP/c1-2","InChIKey":"AOPJVJYWEDDOBI-UHFFFAOYSA-N","Average Mass":44.981,"Monoisotopic Mass":44.97684}
{"CAS":"133040-01-4","Substance Name":"Eprosartan","IUPAC Name":"4-({2-Butyl-5-[(1E)-2-carboxy-3-(thiophen-2-yl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid","Molecular Formula":"C23H24N2O4S","SMILES":"CCCCC1=NC=C(\\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+","InChIKey":"OROAFUQRIXKEMV-LDADJPATSA-N","Average Mass":424.52,"Monoisotopic Mass":424.14568}
{"CAS":"2234-26-6","Substance Name":"2-Norbornanecarbonitrile","Molecular Formula":"C8H11N","SMILES":"N#CC1CC2CCC1C2","InChI":"InChI=1/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2","InChIKey":"GAHKEUUHTHVKEA-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"759-05-7","Substance Name":"2-Ketoisovaleric acid","IUPAC Name":"3-Methyl-2-oxobutanoic acid","Molecular Formula":"C5H8O3","SMILES":"CC(C)C(=O)C(O)=O","InChI":"InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)","InChIKey":"QHKABHOOEWYVLI-UHFFFAOYSA-N","Average Mass":116.116,"Monoisotopic Mass":116.04734}
{"CAS":"650-42-0","Substance Name":"Prismane","IUPAC Name":"Tetracyclo[2.2.0.0~2,6~.0~3,5~]hexane","Molecular Formula":"C6H6","SMILES":"C12C3C1C1C2C31","InChI":"InChI=1S/C6H6/c1-2-3(1)6-4(1)5(2)6/h1-6H","InChIKey":"RCJOMOPNGOSMJU-UHFFFAOYSA-N","Average Mass":78.114,"Monoisotopic Mass":78.04695}
{"CAS":"32828-81-2","Substance Name":"4-Methoxy-N,N'-bis(3-pyridinylmethyl)-1,3-benzenedicarboxamide","IUPAC Name":"4-Methoxy-N~1~,N~3~-bis[(pyridin-3-yl)methyl]benzene-1,3-dicarboxamide","Molecular Formula":"C21H20N4O3","SMILES":"COC1=C(C=C(C=C1)C(=O)NCC1=CN=CC=C1)C(=O)NCC1=CN=CC=C1","InChI":"InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)","InChIKey":"KYWCWBXGRWWINE-UHFFFAOYSA-N","Average Mass":376.416,"Monoisotopic Mass":376.15354}
{"CAS":"70636-86-1","Substance Name":"tert-Butyl bicyclo[2 2 2]phosphorothionate","IUPAC Name":"4-tert-Butyl-2,6,7-trioxa-1lambda~5~-phosphabicyclo[2.2.2]octane-1-thione","Molecular Formula":"C8H15O3PS","SMILES":"CC(C)(C)C12COP(=S)(OC1)OC2","InChI":"InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3","InChIKey":"VTBHBNXGFPTBJL-UHFFFAOYSA-N","Average Mass":222.24,"Monoisotopic Mass":222.04795}
{"CAS":"20350-15-6","Substance Name":"Brefeldin A","IUPAC Name":"(1R,2E,6S,10E,11aS,13S,14aR)-1,13-Dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one","Molecular Formula":"C16H24O4","SMILES":"[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\\C=C\\C(=O)O[C@@H](C)CCC\\C=C\\2","InChI":"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1","InChIKey":"KQNZDYYTLMIZCT-KQPMLPITSA-N","Average Mass":280.364,"Monoisotopic Mass":280.16746}
{"CAS":"55-21-0","Substance Name":"Benzamide","IUPAC Name":"Benzamide","Molecular Formula":"C7H7NO","SMILES":"NC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)","InChIKey":"KXDAEFPNCMNJSK-UHFFFAOYSA-N","Average Mass":121.139,"Monoisotopic Mass":121.05276}
{"CAS":"102-37-4","Substance Name":"Ethyl 3,4-dihydroxycinnamate","IUPAC Name":"Ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate","Molecular Formula":"C11H12O4","SMILES":"CCOC(=O)\\C=C\\C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+","InChIKey":"WDKYDMULARNCIS-GQCTYLIASA-N","Average Mass":208.213,"Monoisotopic Mass":208.07356}
{"CAS":"201851-20-9","Substance Name":"(1R,2R)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropanecarboxylic acid","Molecular Formula":"C20H19NO5","SMILES":"NC(CC1C2=CC=CC=C2OC2=CC=CC=C12)([C@@H]1C[C@H]1C(O)=O)C(O)=O","InChI":"InChI=1/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20+/s2","InChIKey":"VLZBRVJVCCNPRJ-UTFXJLKENA-N","Average Mass":353.374,"Monoisotopic Mass":353.12632}
{"CAS":"87857-41-8","Substance Name":"Desmethylsertraline","IUPAC Name":"(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine","Molecular Formula":"C16H15Cl2N","SMILES":"N[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12","InChI":"InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1","InChIKey":"SRPXSILJHWNFMK-ZBEGNZNMSA-N","Average Mass":292.2,"Monoisotopic Mass":291.05815}
{"CAS":"3952-98-5","Substance Name":"Sinigrin","IUPAC Name":"Potassium 1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose","Molecular Formula":"C10H16KNO9S2","SMILES":"[K+].[H][C@]1(CO)O[C@@]([H])(SC(CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/t5-,7-,8+,9-,10+;/m1./s1","InChIKey":"QKFAFSGJTMHRRY-XNTWFIRCSA-M","Average Mass":397.45,"Monoisotopic Mass":396.99036}
{"CAS":"506-82-1","Substance Name":"Dimethylcadmium","IUPAC Name":"Dimethylcadmium","Molecular Formula":"C2H6Cd","SMILES":"C[Cd]C","InChI":"InChI=1S/2CH3.Cd/h2*1H3;","InChIKey":"KVVGSXJGEUULNM-UHFFFAOYSA-N","Average Mass":142.484,"Monoisotopic Mass":143.95031}
{"CAS":"300-85-6","Substance Name":"3-Hydroxybutyric acid","IUPAC Name":"3-Hydroxybutanoic acid","Molecular Formula":"C4H8O3","SMILES":"CC(O)CC(O)=O","InChI":"InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)","InChIKey":"WHBMMWSBFZVSSR-UHFFFAOYSA-N","Average Mass":104.105,"Monoisotopic Mass":104.04734}
{"CAS":"354-23-4","Substance Name":"1,2-Dichloro-1,1,2-trifluoroethane","IUPAC Name":"1,2-Dichloro-1,1,2-trifluoroethane","Molecular Formula":"C2HCl2F3","SMILES":"FC(Cl)C(F)(F)Cl","InChI":"InChI=1S/C2HCl2F3/c3-1(5)2(4,6)7/h1H","InChIKey":"YMRMDGSNYHCUCL-UHFFFAOYSA-N","Average Mass":152.93,"Monoisotopic Mass":151.94074}
{"CAS":"1191-99-7","Substance Name":"Furan, 2,3-dihydro-","IUPAC Name":"2,3-Dihydrofuran","Molecular Formula":"C4H6O","SMILES":"C1CC=CO1","InChI":"InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2","InChIKey":"JKTCBAGSMQIFNL-UHFFFAOYSA-N","Average Mass":70.091,"Monoisotopic Mass":70.04187}
{"CAS":"14940-65-9","Substance Name":"Water-T2","IUPAC Name":"(~3~H_2_)Water","Molecular Formula":"T2O","SMILES":"[3H]O[3H]","InChI":"InChI=1S/H2O/h1H2/i/hT2","InChIKey":"XLYOFNOQVPJJNP-PWCQTSIFSA-N","Average Mass":22.031,"Monoisotopic Mass":22.02701}
{"CAS":"74-55-5","Substance Name":"Ethambutol","IUPAC Name":"(2S,2'S)-2,2'-[Ethane-1,2-diylbis(azanediyl)]di(butan-1-ol)","Molecular Formula":"C10H24N2O2","SMILES":"CC[C@@H](CO)NCCN[C@@H](CC)CO","InChI":"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1","InChIKey":"AEUTYOVWOVBAKS-UWVGGRQHSA-N","Average Mass":204.314,"Monoisotopic Mass":204.18378}
{"CAS":"4205-90-7","Substance Name":"Clonidine","IUPAC Name":"N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine","Molecular Formula":"C9H9Cl2N3","SMILES":"ClC1=CC=CC(Cl)=C1NC1=NCCN1","InChI":"InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)","InChIKey":"GJSURZIOUXUGAL-UHFFFAOYSA-N","Average Mass":230.09,"Monoisotopic Mass":229.01735}
{"CAS":"826-36-8","Substance Name":"2,2,6,6-Tetramethyl-4-piperidone","IUPAC Name":"2,2,6,6-Tetramethylpiperidin-4-one","Molecular Formula":"C9H17NO","SMILES":"CC1(C)CC(=O)CC(C)(C)N1","InChI":"InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3","InChIKey":"JWUXJYZVKZKLTJ-UHFFFAOYSA-N","Average Mass":155.241,"Monoisotopic Mass":155.13101}
{"CAS":"70641-51-9","Substance Name":"Edelfosine","IUPAC Name":"2-Methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate","Molecular Formula":"C27H58NO6P","SMILES":"CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC","InChI":"InChI=1/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3","InChIKey":"MHFRGQHAERHWKZ-UHFFFAOYSA-N","Average Mass":523.736,"Monoisotopic Mass":523.40018}
{"CAS":"92499-19-9","Substance Name":"Camfetamine","IUPAC Name":"N-Methyl-3-phenylbicyclo[2.2.1]heptan-2-amine","Molecular Formula":"C14H19N","SMILES":"CNC1C2CCC(C2)C1C1=CC=CC=C1","InChI":"InChI=1/C14H19N/c1-15-14-12-8-7-11(9-12)13(14)10-5-3-2-4-6-10/h2-6,11-15H,7-9H2,1H3","InChIKey":"CTVMYAZECFXZLN-UHFFFAOYSA-N","Average Mass":201.313,"Monoisotopic Mass":201.15175}
{"CAS":"83-70-5","Substance Name":"Vitamin K5","IUPAC Name":"4-Amino-2-methylnaphthalen-1-ol","Molecular Formula":"C11H11NO","SMILES":"CC1=CC(N)=C2C=CC=CC2=C1O","InChI":"InChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3","InChIKey":"UGQFCTZXVAPVCS-UHFFFAOYSA-N","Average Mass":173.215,"Monoisotopic Mass":173.08406}
{"CAS":"147-90-0","Substance Name":"2-Hydroxybenzoic acid--morpholine (1/1)","IUPAC Name":"2-Hydroxybenzoic acid--morpholine (1/1)","Molecular Formula":"C11H15NO4","SMILES":"C1COCCN1.OC(=O)C1=CC=CC=C1O","InChI":"InChI=1S/C7H6O3.C4H9NO/c8-6-4-2-1-3-5(6)7(9)10;1-3-6-4-2-5-1/h1-4,8H,(H,9,10);5H,1-4H2","InChIKey":"MECVOSKQBMPUFG-UHFFFAOYSA-N","Average Mass":225.244,"Monoisotopic Mass":225.10011}
{"CAS":"526-94-3","Substance Name":"Sodium hydrogen tartrate","IUPAC Name":"Sodium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate","Molecular Formula":"C4H5NaO6","SMILES":"[Na+].O[C@H]([C@@H](O)C([O-])=O)C(O)=O","InChI":"InChI=1S/C4H6O6.Na/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1","InChIKey":"NKAAEMMYHLFEFN-ZVGUSBNCSA-M","Average Mass":172.068,"Monoisotopic Mass":171.99838}
{"CAS":"272451-65-7","Substance Name":"Flubendiamide","IUPAC Name":"N~1~-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-N~2~-[1-(methanesulfonyl)-2-methylpropan-2-yl]benzene-1,2-dicarboxamide","Molecular Formula":"C23H22F7IN2O4S","SMILES":"CC1=CC(=CC=C1NC(=O)C1=CC=CC(I)=C1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)","InChIKey":"ZGNITFSDLCMLGI-UHFFFAOYSA-N","Average Mass":682.39,"Monoisotopic Mass":682.02332}
{"CAS":"382607-39-8","Substance Name":"Spiruchostatin A (reduced)","Molecular Formula":"C20H33N3O6S2","SMILES":"CC(C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)C[C@H](OC(=O)C[C@@H]1O)\\C=C\\CCS","InChI":"InChI=1S/C20H33N3O6S2/c1-11(2)18-15(24)9-17(26)29-13(6-4-5-7-30)8-16(25)21-12(3)19(27)22-14(10-31)20(28)23-18/h4,6,11-15,18,24,30-31H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1","InChIKey":"YTOHLXIXCGJIOG-HDXRNPEWSA-N","Average Mass":475.62,"Monoisotopic Mass":475.18108}
{"CAS":"1174130-61-0","Substance Name":"LY-2456302","IUPAC Name":"4-(4-{[(2S)-2-(3,5-Dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzamide","Molecular Formula":"C26H27FN2O2","SMILES":"CC1=CC(=CC(C)=C1)[C@@H]1CCCN1CC1=CC=C(OC2=C(F)C=C(C=C2)C(N)=O)C=C1","InChI":"InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1","InChIKey":"ZHPMYDSXGRRERG-DEOSSOPVSA-N","Average Mass":418.512,"Monoisotopic Mass":418.20566}
{"CAS":"7334-23-8","Substance Name":"(Azodi-4,1-phenylene)bis-arsonic acid","Molecular Formula":"C12H12As2N2O6","SMILES":"O[As](O)(=O)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[As](O)(O)=O","InChI":"InChI=1S/C12H12As2N2O6/c17-13(18,19)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)","InChIKey":"ITRMROGJSNWFKO-UHFFFAOYSA-N","Average Mass":430.079,"Monoisotopic Mass":429.91273}
{"CAS":"3625-06-7","Substance Name":"Mebeverine","IUPAC Name":"4-{Ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-dimethoxybenzoate","Molecular Formula":"C25H35NO5","SMILES":"CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1","InChI":"InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3","InChIKey":"VYVKHNNGDFVQGA-UHFFFAOYSA-N","Average Mass":429.557,"Monoisotopic Mass":429.25152}
{"CAS":"56195-50-7","Substance Name":"Nalodeine","IUPAC Name":"3-Methoxy-17-(prop-2-en-1-yl)-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol","Molecular Formula":"C20H23NO3","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(CC=C)[C@H](C4)[C@]1([H])C=C[C@@H]2O","InChI":"InChI=1S/C20H23NO3/c1-3-9-21-10-8-20-13-5-6-15(22)19(20)24-18-16(23-2)7-4-12(17(18)20)11-14(13)21/h3-7,13-15,19,22H,1,8-11H2,2H3/t13-,14+,15-,19-,20-/m0/s1","InChIKey":"XAOWELGMJQTJQR-WYIOCLOVSA-N","Average Mass":325.408,"Monoisotopic Mass":325.16779}
{"CAS":"12441-09-7","Substance Name":"Sorbitan"}
{"CAS":"68993-46-4","Substance Name":"Dysprosium titanium oxide"}
{"CAS":"552-66-9","Substance Name":"7,4′-Dihydroxyisoflavone 7-glucoside","IUPAC Name":"3-(4-Hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C21H20O9","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1","InChIKey":"KYQZWONCHDNPDP-QNDFHXLGSA-N","Average Mass":416.382,"Monoisotopic Mass":416.11073}
{"CAS":"846-49-1","Substance Name":"Lorazepam","IUPAC Name":"7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H10Cl2N2O2","SMILES":"OC1N=C(C2=CC=CC=C2Cl)C2=CC(Cl)=CC=C2NC1=O","InChI":"InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)","InChIKey":"DIWRORZWFLOCLC-UHFFFAOYSA-N","Average Mass":321.16,"Monoisotopic Mass":320.01193}
{"CAS":"13709-61-0","Substance Name":"Xenon tetrafluoride","IUPAC Name":"Xenon(4+) tetrafluoride","Molecular Formula":"F4Xe","SMILES":"F[Xe](F)(F)F","InChI":"InChI=1S/F4Xe/c1-5(2,3)4","InChIKey":"RPSSQXXJRBEGEE-UHFFFAOYSA-N","Average Mass":207.287,"Monoisotopic Mass":207.89777}
{"CAS":"334-88-3","Substance Name":"Diazomethane","IUPAC Name":"Diazomethane","Molecular Formula":"CH2N2","SMILES":"C=[N+]=[N-]","InChI":"InChI=1S/CH2N2/c1-3-2/h1H2","InChIKey":"YXHKONLOYHBTNS-UHFFFAOYSA-N","Average Mass":42.041,"Monoisotopic Mass":42.0218}
{"CAS":"104202-96-2","Substance Name":"Estriol 3,17-dihexanoate","IUPAC Name":"16-Hydroxy-16alpha,17beta-estra-1(10),2,4-triene-3,17-diyl dihexanoate","Molecular Formula":"C30H44O5","SMILES":"CCCCCC(=O)O[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(OC(=O)CCCCC)=CC=C4[C@H]3CC[C@]12C","InChI":"InChI=1S/C30H44O5/c1-4-6-8-10-27(32)34-21-13-15-22-20(18-21)12-14-24-23(22)16-17-30(3)25(24)19-26(31)29(30)35-28(33)11-9-7-5-2/h13,15,18,23-26,29,31H,4-12,14,16-17,19H2,1-3H3/t23-,24-,25+,26-,29+,30+/m1/s1","InChIKey":"ZOVABFBGAYSQTL-AECPDVIXSA-N","Average Mass":484.677,"Monoisotopic Mass":484.31887}
{"CAS":"139180-30-6","Substance Name":"4-[2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl]phenol","IUPAC Name":"4-(2-{[7-Amino-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol","Molecular Formula":"C16H15N7O2","SMILES":"NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1","InChI":"InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)","InChIKey":"PWTBZOIUWZOPFT-UHFFFAOYSA-N","Average Mass":337.343,"Monoisotopic Mass":337.12872}
{"CAS":"22298-29-9","Substance Name":"Betamethasone benzoate","IUPAC Name":"9-Fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl benzoate","Molecular Formula":"C29H33FO6","SMILES":"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CC=C1)C(=O)CO","InChI":"InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1","InChIKey":"SOQJPQZCPBDOMF-YCUXZELOSA-N","Average Mass":496.575,"Monoisotopic Mass":496.22612}
{"CAS":"67227-56-9","Substance Name":"Fenoldopam","IUPAC Name":"6-Chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol","Molecular Formula":"C16H16ClNO3","SMILES":"OC1=CC=C(C=C1)C1CNCCC2=C1C=C(O)C(O)=C2Cl","InChI":"InChI=1/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2","InChIKey":"TVURRHSHRRELCG-UHFFFAOYSA-N","Average Mass":305.76,"Monoisotopic Mass":305.08187}
{"CAS":"90-49-3","Substance Name":"Ethylphenylacetylurea","IUPAC Name":"N-Carbamoyl-2-phenylbutanamide","Molecular Formula":"C11H14N2O2","SMILES":"CCC(C(=O)NC(N)=O)C1=CC=CC=C1","InChI":"InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)","InChIKey":"AJOQSQHYDOFIOX-UHFFFAOYSA-N","Average Mass":206.245,"Monoisotopic Mass":206.10553}
{"CAS":"107-13-1","Substance Name":"Acrylonitrile","IUPAC Name":"Prop-2-enenitrile","Molecular Formula":"C3H3N","SMILES":"C=CC#N","InChI":"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2","InChIKey":"NLHHRLWOUZZQLW-UHFFFAOYSA-N","Average Mass":53.064,"Monoisotopic Mass":53.02655}
{"CAS":"847353-30-4","Substance Name":"Arbaclofen placarbil","IUPAC Name":"(3R)-3-(4-Chlorophenyl)-4-[({(1S)-2-methyl-1-[(2-methylpropanoyl)oxy]propoxy}carbonyl)amino]butanoic acid","Molecular Formula":"C19H26ClNO6","SMILES":"CC(C)[C@H](OC(=O)NC[C@H](CC(O)=O)C1=CC=C(Cl)C=C1)OC(=O)C(C)C","InChI":"InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1","InChIKey":"JXTAALBWJQJLGN-KSSFIOAISA-N","Average Mass":399.87,"Monoisotopic Mass":399.14486}
{"CAS":"7789-18-6","Substance Name":"Cesium nitrate","IUPAC Name":"Caesium nitrate","Molecular Formula":"CsNO3","SMILES":"[Cs+].[O-][N+]([O-])=O","InChI":"InChI=1S/Cs.NO3/c;2-1(3)4/q+1;-1","InChIKey":"NLSCHDZTHVNDCP-UHFFFAOYSA-N","Average Mass":194.909,"Monoisotopic Mass":194.89327}
{"CAS":"24634-61-5","Substance Name":"Potassium (E,E)-hexa-2,4-dienoate","IUPAC Name":"Potassium (2E,4E)-hexa-2,4-dienoate","Molecular Formula":"C6H7KO2","SMILES":"[K+].C\\C=C\\C=C\\C([O-])=O","InChI":"InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;","InChIKey":"CHHHXKFHOYLYRE-STWYSWDKSA-M","Average Mass":150.218,"Monoisotopic Mass":150.00831}
{"CAS":"627525-33-1","Substance Name":"5-[3-(Difluoromethyl)-4-fluorophenyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]pyridazine","IUPAC Name":"5-[3-(Difluoromethyl)-4-fluorophenyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]pyridazine","Molecular Formula":"C16H13F3N4","SMILES":"CC1=NC=CN1CC1=CC(=CN=N1)C1=CC=C(F)C(=C1)C(F)F","InChI":"InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3","InChIKey":"BOVUHBFXPNLTKF-UHFFFAOYSA-N","Average Mass":318.303,"Monoisotopic Mass":318.10923}
{"CAS":"179756-85-5","Substance Name":"Eptapirone","IUPAC Name":"4-Methyl-2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-1,2,4-triazine-3,5(2H,4H)-dione","Molecular Formula":"C16H23N7O2","SMILES":"CN1C(=O)C=NN(CCCCN2CCN(CC2)C2=NC=CC=N2)C1=O","InChI":"InChI=1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3","InChIKey":"NMYAHEULKSYAPP-UHFFFAOYSA-N","Average Mass":345.407,"Monoisotopic Mass":345.19132}
{"CAS":"146-91-8","Substance Name":"Guanosine diphosphate","IUPAC Name":"Guanosine 5'-(trihydrogen diphosphate)","Molecular Formula":"C10H15N5O11P2","SMILES":"NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","InChIKey":"QGWNDRXFNXRZMB-UUOKFMHZSA-N","Average Mass":443.202,"Monoisotopic Mass":443.02433}
{"CAS":"66097-68-5","Substance Name":"Arabinosylthymine 5'-triphosphate","IUPAC Name":"1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-arabinofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C10H17N2O15P3","SMILES":"CC1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@@H]2O)C(=O)NC1=O","InChI":"InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7+,9-/m1/s1","InChIKey":"RZCIEJXAILMSQK-JAGXHNFQSA-N","Average Mass":498.166,"Monoisotopic Mass":497.98418}
{"CAS":"871840-07-2","Substance Name":"(17beta)-10-Ethenyl-3-methylestra-3,5-dien-17-ol","IUPAC Name":"(1S,3aS,3bR,9aS,9bS,11aS)-9a-Ethenyl-7,11a-dimethyl-2,3,3a,3b,4,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol (non-preferred name)","Molecular Formula":"C21H30O","SMILES":"CC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C","InChI":"InChI=1S/C21H30O/c1-4-21-12-9-14(2)13-15(21)5-6-16-17-7-8-19(22)20(17,3)11-10-18(16)21/h4-5,13,16-19,22H,1,6-12H2,2-3H3/t16-,17-,18-,19-,20-,21-/m0/s1","InChIKey":"PPGVWCDLIZEUNC-PXQJOHHUSA-N","Average Mass":298.47,"Monoisotopic Mass":298.22967}
{"CAS":"37414-03-2","Substance Name":"Iodocholesterol","IUPAC Name":"19-Iodocholest-5-en-3beta-ol","Molecular Formula":"C27H45IO","SMILES":"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@H]3CC[C@]12C","InChI":"InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1","InChIKey":"FIOAEFCJGZJUPW-FTLVODPJSA-N","Average Mass":512.56,"Monoisotopic Mass":512.25151}
{"CAS":"2545-00-8","Substance Name":"(2R,3S)-2-(4-Hydroxyphenyl)-3,5,7-chromanetriol","IUPAC Name":"(2R,3S)-2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol","Molecular Formula":"C15H14O5","SMILES":"O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1","InChI":"InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1","InChIKey":"RSYUFYQTACJFML-DZGCQCFKSA-N","Average Mass":274.272,"Monoisotopic Mass":274.08412}
{"CAS":"105-46-4","Substance Name":"Butan-2-yl acetate","IUPAC Name":"Butan-2-yl acetate","Molecular Formula":"C6H12O2","SMILES":"CCC(C)OC(C)=O","InChI":"InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3","InChIKey":"DCKVNWZUADLDEH-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"137-26-8","Substance Name":"Bis(dimethylaminothiocarbonyl) disulfide","Molecular Formula":"C6H12N2S4","SMILES":"CN(C)C(=S)SSC(=S)N(C)C","InChI":"InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3","InChIKey":"KUAZQDVKQLNFPE-UHFFFAOYSA-N","Average Mass":240.42,"Monoisotopic Mass":239.98833}
{"CAS":"81-48-1","Substance Name":"D&C Violet 2","IUPAC Name":"1-Hydroxy-4-(4-methylanilino)anthracene-9,10-dione","Molecular Formula":"C21H15NO3","SMILES":"CC1=CC=C(NC2=C3C(=O)C4=C(C=CC=C4)C(=O)C3=C(O)C=C2)C=C1","InChI":"InChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3","InChIKey":"LJFWQNJLLOFIJK-UHFFFAOYSA-N","Average Mass":329.355,"Monoisotopic Mass":329.10519}
{"CAS":"117570-53-3","Substance Name":"5,6-Dimethylxanthenone-4-acetic acid","IUPAC Name":"(5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid","Molecular Formula":"C17H14O4","SMILES":"CC1=CC=C2C(=O)C3=C(OC2=C1C)C(CC(O)=O)=CC=C3","InChI":"InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)","InChIKey":"XGOYIMQSIKSOBS-UHFFFAOYSA-N","Average Mass":282.295,"Monoisotopic Mass":282.08921}
{"CAS":"50-65-7","Substance Name":"5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide","IUPAC Name":"5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide","Molecular Formula":"C13H8Cl2N2O4","SMILES":"OC1=C(C=C(Cl)C=C1)C(=O)NC1=CC=C(C=C1Cl)[N+]([O-])=O","InChI":"InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)","InChIKey":"RJMUSRYZPJIFPJ-UHFFFAOYSA-N","Average Mass":327.12,"Monoisotopic Mass":325.98611}
{"CAS":"90-19-7","Substance Name":"Rhamnetin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O7","SMILES":"COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3","InChIKey":"JGUZGNYPMHHYRK-UHFFFAOYSA-N","Average Mass":316.265,"Monoisotopic Mass":316.0583}
{"CAS":"13966-79-5","Substance Name":"Chromium hydride (CrH)","Molecular Formula":"CrH","SMILES":"[Cr][H]","InChI":"InChI=1S/Cr.H","InChIKey":"SEGIELJIHJYODU-UHFFFAOYSA-N","Average Mass":53.004,"Monoisotopic Mass":52.94833}
{"CAS":"83162-82-7","Substance Name":"2-(2,4-Dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one","IUPAC Name":"2-(2,4-Dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O8","SMILES":"COC1=C(O)C=C(O)C(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1","InChI":"InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3","InChIKey":"IZWKTABKAJGBFW-UHFFFAOYSA-N","Average Mass":360.318,"Monoisotopic Mass":360.08452}
{"CAS":"16409-43-1","Substance Name":"4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran","IUPAC Name":"4-Methyl-2-(2-methylprop-1-en-1-yl)oxane","Molecular Formula":"C10H18O","SMILES":"CC1CCOC(C1)C=C(C)C","InChI":"InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3","InChIKey":"CZCBTSFUTPZVKJ-UHFFFAOYSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"15793-40-5","Substance Name":"Terodiline","IUPAC Name":"N-tert-Butyl-4,4-diphenylbutan-2-amine","Molecular Formula":"C20H27N","SMILES":"CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C)(C)C","InChI":"InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3","InChIKey":"UISARWKNNNHPGI-UHFFFAOYSA-N","Average Mass":281.443,"Monoisotopic Mass":281.21435}
{"CAS":"460-19-5","Substance Name":"Cyanogen","IUPAC Name":"Ethanedinitrilato","Molecular Formula":"C2N2","SMILES":"N#CC#N","InChI":"InChI=1S/C2N2/c3-1-2-4","InChIKey":"JMANVNJQNLATNU-UHFFFAOYSA-N","Average Mass":52.036,"Monoisotopic Mass":52.00615}
{"CAS":"6699-20-3","Substance Name":"Geranylgeranyl pyrophosphate","IUPAC Name":"(2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate","Molecular Formula":"C20H36O7P2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O","InChI":"InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+","InChIKey":"OINNEUNVOZHBOX-QIRCYJPOSA-N","Average Mass":450.449,"Monoisotopic Mass":450.19363}
{"CAS":"886-86-2","Substance Name":"Ethyl 3-aminobenzoate methanesulfonic acid salt","IUPAC Name":"Methanesulfonic acid--ethyl 3-aminobenzoate (1/1)","Molecular Formula":"C10H15NO5S","SMILES":"CS(O)(=O)=O.CCOC(=O)C1=CC(N)=CC=C1","InChI":"InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)","InChIKey":"FQZJYWMRQDKBQN-UHFFFAOYSA-N","Average Mass":261.29,"Monoisotopic Mass":261.06709}
{"CAS":"380221-63-6","Substance Name":"UK-432,097","IUPAC Name":"6-[(2,2-Diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide (non-preferred name)","Molecular Formula":"C40H47N11O6","SMILES":"CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC(C3=CC=CC=C3)C3=CC=CC=C3)N=C(N=C12)C(=O)NCCNC(=O)NC1CCN(CC1)C1=CC=CC=N1","InChI":"InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1","InChIKey":"ZOTHAEBAWXWVID-HXEFRTELSA-N","Average Mass":777.887,"Monoisotopic Mass":777.37108}
{"CAS":"7092-01-5","Substance Name":"1,2-Dithiete","IUPAC Name":"1,2-Dithiete","Molecular Formula":"C2H2S2","SMILES":"S1SC=C1","InChI":"InChI=1S/C2H2S2/c1-2-4-3-1/h1-2H","InChIKey":"CTGHONDBXRRMRC-UHFFFAOYSA-N","Average Mass":90.16,"Monoisotopic Mass":89.95979}
{"CAS":"61128-46-9","Substance Name":"1,3-Isobenzofurandione, 5,5'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-, polymer with 1,3-benzenediamine"}
{"CAS":"32226-54-3","Substance Name":"Sobrepin","IUPAC Name":"(1S)-5-(2-Hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol","Molecular Formula":"C10H18O2","SMILES":"CC1=CCC(C[C@@H]1O)C(C)(C)O","InChI":"InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8?,9-/m0/s1","InChIKey":"OMDMTHRBGUBUCO-GKAPJAKFSA-N","Average Mass":170.252,"Monoisotopic Mass":170.13068}
{"CAS":"15392-92-4","Substance Name":"Pentaamine(dinitrogen)ruthenium(II) chloride","Molecular Formula":"Cl2H15N7Ru","SMILES":"[Cl-].[Cl-].[NH3+][Ru-4]([NH3+])([NH3+])([NH3+])([NH3+])[N+]#N","InChI":"InChI=1S/2ClH.N2.5H3N.Ru/c;;1-2;;;;;;/h2*1H;;5*1H3;/q;;;;;;;;+2/p-2","InChIKey":"VLZPOOHIDLPMKN-UHFFFAOYSA-L","Average Mass":285.14,"Monoisotopic Mass":284.98094}
{"CAS":"191-30-0","Substance Name":"Dibenzo[a,l]pyrene","IUPAC Name":"Naphtho[1,2,3,4-pqr]tetraphene","Molecular Formula":"C24H14","SMILES":"C1=CC=C2C(=C1)C=C1C=CC3=C4C(=CC=C3)C3=CC=CC=C3C2=C14","InChI":"InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H","InChIKey":"JNTHRSHGARDABO-UHFFFAOYSA-N","Average Mass":302.376,"Monoisotopic Mass":302.10955}
{"CAS":"6880-50-8","Substance Name":"Vomilenine","Molecular Formula":"C21H22N2O3","SMILES":"[H][C@]12CC34[C@H](OC(C)=O)C1C1C[C@]([H])(N2[C@H](O)\\C1=C\\C)C3=NC1=CC=CC=C41","InChI":"InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12?,15-,16-,17?,19+,20+,21?/m0/s1","InChIKey":"BERYBAUEDCRDKM-NJHCIDPMSA-N","Average Mass":350.418,"Monoisotopic Mass":350.16304}
{"CAS":"77862-94-3","Substance Name":"Methanesulfonic acid 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[3-(4-fluorophenyl)propyl]piperazine (2:1)","IUPAC Name":"1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-[3-(4-fluorophenyl)propyl]piperazine-1,4-diium dimethanesulfonate","Molecular Formula":"C30H39F3N2O7S2","SMILES":"CS([O-])(=O)=O.CS([O-])(=O)=O.FC1=CC=C(CCC[NH+]2CC[NH+](CCOC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2)C=C1","InChI":"InChI=1S/C28H31F3N2O.2CH4O3S/c29-25-9-3-22(4-10-25)2-1-15-32-16-18-33(19-17-32)20-21-34-28(23-5-11-26(30)12-6-23)24-7-13-27(31)14-8-24;2*1-5(2,3)4/h3-14,28H,1-2,15-21H2;2*1H3,(H,2,3,4)","InChIKey":"HDZUAWFACXESQE-UHFFFAOYSA-N","Average Mass":660.76,"Monoisotopic Mass":660.21508}
{"CAS":"108-38-3","Substance Name":"m-Xylene","IUPAC Name":"1,3-Xylene","Molecular Formula":"C8H10","SMILES":"CC1=CC(C)=CC=C1","InChI":"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3","InChIKey":"IVSZLXZYQVIEFR-UHFFFAOYSA-N","Average Mass":106.168,"Monoisotopic Mass":106.07825}
{"CAS":"595-03-9","Substance Name":"Cyclopentanedecol","IUPAC Name":"Cyclopentane-1,1,2,2,3,3,4,4,5,5-decol","Molecular Formula":"C5H10O10","SMILES":"OC1(O)C(O)(O)C(O)(O)C(O)(O)C1(O)O","InChI":"InChI=1S/C5H10O10/c6-1(7)2(8,9)4(12,13)5(14,15)3(1,10)11/h6-15H","InChIKey":"DYYJKUCFQJABMU-UHFFFAOYSA-N","Average Mass":230.125,"Monoisotopic Mass":230.0274}
{"CAS":"3270-02-8","Substance Name":"D-1-Acetyl lysergic acid diethylamide","IUPAC Name":"1-Acetyl-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C22H27N3O2","SMILES":"CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2CC3=CN(C(C)=O)C4=CC=CC(=C34)C2=C1","InChI":"InChI=1S/C22H27N3O2/c1-5-24(6-2)22(27)16-10-18-17-8-7-9-19-21(17)15(13-25(19)14(3)26)11-20(18)23(4)12-16/h7-10,13,16,20H,5-6,11-12H2,1-4H3/t16-,20-/m1/s1","InChIKey":"FJOWXGYLIWJFCH-OXQOHEQNSA-N","Average Mass":365.477,"Monoisotopic Mass":365.21033}
{"CAS":"143443-90-7","Substance Name":"Ifetroban","IUPAC Name":"3-[2-({(1S,2R,3S,4R)-3-[4-(Pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl}methyl)phenyl]propanoic acid","Molecular Formula":"C25H32N2O5","SMILES":"CCCCCNC(=O)C1=COC(=N1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1CC1=C(CCC(O)=O)C=CC=C1","InChI":"InChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1","InChIKey":"BBPRUNPUJIUXSE-DXKRWKNPSA-N","Average Mass":440.54,"Monoisotopic Mass":440.23112}
{"CAS":"598-60-7","Substance Name":"Aziridinedione","IUPAC Name":"Aziridine-2,3-dione","Molecular Formula":"C2HNO2","SMILES":"O=C1NC1=O","InChI":"InChI=1S/C2HNO2/c4-1-2(5)3-1/h(H,3,4,5)","InChIKey":"MEVHTHLQPUQANE-UHFFFAOYSA-N","Average Mass":71.035,"Monoisotopic Mass":71.00073}
{"CAS":"1354632-01-1","Substance Name":"NBOMe-mescaline","Molecular Formula":"C19H25NO4","SMILES":"COC1=CC(CCNCC2=C(OC)C=CC=C2)=CC(OC)=C1OC","InChI":"InChI=1S/C19H25NO4/c1-21-16-8-6-5-7-15(16)13-20-10-9-14-11-17(22-2)19(24-4)18(12-14)23-3/h5-8,11-12,20H,9-10,13H2,1-4H3","InChIKey":"USPSMWCGHVXKMN-UHFFFAOYSA-N","Average Mass":331.412,"Monoisotopic Mass":331.17836}
{"CAS":"31282-04-9","Substance Name":"Hygromycin B","IUPAC Name":"(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-Amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)tetrahydro-4H-spiro[[1,3]dioxolo[4,5-c]py\nran-2,2'-oxane]-3',4',5',7-tetrol (non-preferred name)","Molecular Formula":"C20H37N3O13","SMILES":"[H][C@@]12OC3(O[C@]1([H])[C@H](O[C@]1([H])[C@@H](O)[C@H](N)C[C@H](NC)[C@H]1O)O[C@H](CO)[C@@H]2O)O[C@]([H])([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]3O","InChI":"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1","InChIKey":"GRRNUXAQVGOGFE-HUCHGKBZSA-N","Average Mass":527.524,"Monoisotopic Mass":527.23264}
{"CAS":"32609-19-1","Substance Name":"1-(2-Hydroxy-3-bornyl)-3-(p-tolylsulfonyl)urea","IUPAC Name":"N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)carbamoyl]-4-methylbenzene-1-sulfonamide","Molecular Formula":"C18H26N2O4S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1C(O)C2(C)CCC1C2(C)C","InChI":"InChI=1/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)","InChIKey":"RMTYNAPTNBJHQI-UHFFFAOYSA-N","Average Mass":366.48,"Monoisotopic Mass":366.16133}
{"CAS":"11023-94-2","Substance Name":"(1S)-1,5-Anhydro-1-{2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]phenyl}-D-glucitol","Molecular Formula":"C21H24O10","SMILES":"[H][C@]1(CO)O[C@]([H])([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C=C1O","InChI":"InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1","InChIKey":"VZBPTZZTCBNBOZ-VJXVFPJBSA-N","Average Mass":436.413,"Monoisotopic Mass":436.13695}
{"CAS":"112-66-3","Substance Name":"Dodecyl acetate","IUPAC Name":"Dodecyl acetate","Molecular Formula":"C14H28O2","SMILES":"CCCCCCCCCCCCOC(C)=O","InChI":"InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3","InChIKey":"VZWGRQBCURJOMT-UHFFFAOYSA-N","Average Mass":228.376,"Monoisotopic Mass":228.20893}
{"CAS":"88167-26-4","Substance Name":"Ciceritol","IUPAC Name":"2,3,4,6-Tetrahydroxy-5-methoxycyclohexyl 6-O-hexopyranosylhexopyranoside","Molecular Formula":"C19H34O16","SMILES":"COC1C(O)C(O)C(O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C1O","InChI":"InChI=1/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3","InChIKey":"ATDWJHOSZLOQDJ-UHFFFAOYSA-N","Average Mass":518.465,"Monoisotopic Mass":518.18468}
{"CAS":"86-54-4","Substance Name":"Hydralazine","IUPAC Name":"1-Hydrazinylphthalazine","Molecular Formula":"C8H8N4","SMILES":"NNC1=NN=CC2=CC=CC=C12","InChI":"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)","InChIKey":"RPTUSVTUFVMDQK-UHFFFAOYSA-N","Average Mass":160.18,"Monoisotopic Mass":160.0749}
{"CAS":"36945-98-9","Substance Name":"Icilin","IUPAC Name":"3-(2-Hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one","Molecular Formula":"C16H13N3O4","SMILES":"OC1=CC=CC=C1N1CC=C(NC1=O)C1=CC(=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)","InChIKey":"RCEFMOGVOYEGJN-UHFFFAOYSA-N","Average Mass":311.297,"Monoisotopic Mass":311.09061}
{"CAS":"22224-92-6","Substance Name":"Fenamiphos","IUPAC Name":"Ethyl 3-methyl-4-(methylsulfanyl)phenyl N-propan-2-ylphosphoramidate","Molecular Formula":"C13H22NO3PS","SMILES":"CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1","InChI":"InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)","InChIKey":"ZCJPOPBZHLUFHF-UHFFFAOYSA-N","Average Mass":303.36,"Monoisotopic Mass":303.1058}
{"CAS":"106-44-5","Substance Name":"p-Cresol","IUPAC Name":"4-Methylphenol","Molecular Formula":"C7H8O","SMILES":"CC1=CC=C(O)C=C1","InChI":"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","InChIKey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","Average Mass":108.14,"Monoisotopic Mass":108.05751}
{"CAS":"7732-97-0","Substance Name":"Estradiol dienanthate","Molecular Formula":"C32H48O4","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)CCCCCC)C=C3","InChI":"InChI=1S/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3/t26-,27-,28+,29+,32+/m1/s1","InChIKey":"OVAHZPTYWMWNKO-CAHAWPIUSA-N","Average Mass":496.732,"Monoisotopic Mass":496.35526}
{"CAS":"NOCAS_1045442","Substance Name":"Yunnanin A","Molecular Formula":"C34H41N7O8","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@]1([H])CCCN1C(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)CNC2=O","InChI":"InChI=1S/C34H41N7O8/c42-23-12-10-22(11-13-23)16-24-31(46)37-20-30(45)40-14-4-9-27(40)33(48)39-25(17-21-6-2-1-3-7-21)34(49)41-15-5-8-26(41)32(47)36-18-28(43)35-19-29(44)38-24/h1-3,6-7,10-13,24-27,42H,4-5,8-9,14-20H2,(H,35,43)(H,36,47)(H,37,46)(H,38,44)(H,39,48)/t24-,25-,26-,27-/m0/s1","InChIKey":"GIKMZVPXQPZWDF-FWEHEUNISA-N","Average Mass":675.743,"Monoisotopic Mass":675.30166}
{"CAS":"29679-58-1","Substance Name":"Fenoprofen","IUPAC Name":"2-(3-Phenoxyphenyl)propanoic acid","Molecular Formula":"C15H14O3","SMILES":"CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1","InChI":"InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)","InChIKey":"RDJGLLICXDHJDY-UHFFFAOYSA-N","Average Mass":242.274,"Monoisotopic Mass":242.09429}
{"CAS":"77-86-1","Substance Name":"Tromethamine","IUPAC Name":"2-Amino-2-(hydroxymethyl)propane-1,3-diol","Molecular Formula":"C4H11NO3","SMILES":"NC(CO)(CO)CO","InChI":"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","InChIKey":"LENZDBCJOHFCAS-UHFFFAOYSA-N","Average Mass":121.136,"Monoisotopic Mass":121.07389}
{"CAS":"163709-59-9","Substance Name":"Borate(1-), tetraphenyl-","Molecular Formula":"C24H20B","SMILES":"C1=CC=C(C=C1)[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H20B/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q-1","InChIKey":"SVHQOIWIRUVWII-UHFFFAOYSA-N","Average Mass":319.23,"Monoisotopic Mass":319.16635}
{"CAS":"362-29-8","Substance Name":"Propiomazine","IUPAC Name":"1-{10-[2-(Dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one","Molecular Formula":"C20H24N2OS","SMILES":"CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1","InChI":"InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3","InChIKey":"UVOIBTBFPOZKGP-UHFFFAOYSA-N","Average Mass":340.49,"Monoisotopic Mass":340.16093}
{"CAS":"1162-60-3","Substance Name":"delta4-Tibolone","IUPAC Name":"17-Hydroxy-7alpha-methyl-17alpha-19-norpregn-4-en-20-yn-3-one","Molecular Formula":"C21H28O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,12-13,16-19,23H,5-11H2,2-3H3/t13-,16+,17-,18+,19-,20+,21+/m1/s1","InChIKey":"WAOKMNBZWBGYIK-KIURNNQRSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"142-96-1","Substance Name":"Butyl ether","IUPAC Name":"1-Butoxybutane","Molecular Formula":"C8H18O","SMILES":"CCCCOCCCC","InChI":"InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChIKey":"DURPTKYDGMDSBL-UHFFFAOYSA-N","Average Mass":130.231,"Monoisotopic Mass":130.13576}
{"CAS":"604-59-1","Substance Name":"alpha-Naphthoflavone","IUPAC Name":"2-Phenyl-4H-naphtho[1,2-b]pyran-4-one","Molecular Formula":"C19H12O2","SMILES":"O=C1C=C(OC2=C1C=CC1=C2C=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H","InChIKey":"VFMMPHCGEFXGIP-UHFFFAOYSA-N","Average Mass":272.303,"Monoisotopic Mass":272.08373}
{"CAS":"13463-41-7","Substance Name":"Zinc pyrithione","IUPAC Name":"Bis[1-(hydroxy-kappaO)pyridine-2(1H)-thionato-kappaS]zinc","Molecular Formula":"C10H8N2O2S2Zn","SMILES":"[O-]1N2C=CC=CC2=[S][Zn++]11[O-]N2C=CC=CC2=[S]1","InChI":"InChI=1S/2C5H4NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2","InChIKey":"PICXIOQBANWBIZ-UHFFFAOYSA-N","Average Mass":317.69,"Monoisotopic Mass":315.93186}
{"CAS":"96-18-4","Substance Name":"1,2,3-Trichloropropane","IUPAC Name":"1,2,3-Trichloropropane","Molecular Formula":"C3H5Cl3","SMILES":"ClCC(Cl)CCl","InChI":"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2","InChIKey":"CFXQEHVMCRXUSD-UHFFFAOYSA-N","Average Mass":147.42,"Monoisotopic Mass":145.94568}
{"CAS":"493-78-7","Substance Name":"Methaphenilene","IUPAC Name":"N~1~,N~1~-Dimethyl-N~2~-phenyl-N~2~-[(thiophen-2-yl)methyl]ethane-1,2-diamine","Molecular Formula":"C15H20N2S","SMILES":"CN(C)CCN(CC1=CC=CS1)C1=CC=CC=C1","InChI":"InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3","InChIKey":"LDYJXVUOVPVZKA-UHFFFAOYSA-N","Average Mass":260.4,"Monoisotopic Mass":260.13472}
{"CAS":"467-02-7","Substance Name":"Morphinone","IUPAC Name":"3-Hydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6-one","Molecular Formula":"C17H17NO3","SMILES":"[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5([H])C=CC2=O)=CC=C3O","InChI":"InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1","InChIKey":"PFBSOANQDDTNGJ-YNHQPCIGSA-N","Average Mass":283.327,"Monoisotopic Mass":283.12084}
{"CAS":"14014-06-3","Substance Name":"Sodium deuteroxide","IUPAC Name":"Sodium (~2~H)hydroxide","Molecular Formula":"DNaO","SMILES":"[Na+].[O-][2H]","InChI":"InChI=1S/Na.H2O/h;1H2/q+1;/p-1/i/hD","InChIKey":"HEMHJVSKTPXQMS-DYCDLGHISA-M","Average Mass":41.003,"Monoisotopic Mass":40.99879}
{"CAS":"5957-80-2","Substance Name":"Carnosol","IUPAC Name":"11,12-Dihydroxy-7beta-7,20-epoxyabieta-8(14),9(11),12-trien-20-one","Molecular Formula":"C20H26O4","SMILES":"[H][C@@]12C[C@@]3([H])C(C)(C)CCC[C@]3(C(=O)O1)C1=C(O)C(O)=C(C=C21)C(C)C","InChI":"InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1","InChIKey":"XUSYGBPHQBWGAD-PJSUUKDQSA-N","Average Mass":330.424,"Monoisotopic Mass":330.18311}
{"CAS":"7784-19-2","Substance Name":"Ammonium hexafluoroaluminate","IUPAC Name":"Aluminium ammonium fluoride (1/3/6)","Molecular Formula":"AlF6H12N3","SMILES":"[NH4+].[NH4+].[NH4+].[F-].[F-].[F-].[F-].[F-].[F-].[Al+3]","InChI":"InChI=1S/Al.6FH.3H3N/h;6*1H;3*1H3/q+3;;;;;;;;;/p-3","InChIKey":"OYHBNKHFKHBTRQ-UHFFFAOYSA-K","Average Mass":195.089,"Monoisotopic Mass":195.07508}
{"CAS":"82115-62-6","Substance Name":"Interferon-gamma"}
{"CAS":"188-94-3","Substance Name":"Diindeno(1,2,3-cd:1',2',3'-lm)perylene","IUPAC Name":"Diindeno[1,2,3-cd:1',2',3'-lm]perylene","Molecular Formula":"C32H16","SMILES":"C1=CC=C2C(=C1)C1=CC=C3C4=CC=C5C6=CC=CC=C6C6=CC=C(C7=CC=C2C1=C37)C4=C56","InChI":"InChI=1S/C32H16/c1-2-6-18-17(5-1)21-9-13-25-27-15-11-23-19-7-3-4-8-20(19)24-12-16-28(32(27)30(23)24)26-14-10-22(18)29(21)31(25)26/h1-16H","InChIKey":"BKMIWBZIQAAZBD-UHFFFAOYSA-N","Average Mass":400.48,"Monoisotopic Mass":400.1252}
{"CAS":"95-20-5","Substance Name":"1H-Indole, 2-methyl-","IUPAC Name":"2-Methyl-1H-indole","Molecular Formula":"C9H9N","SMILES":"CC1=CC2=CC=CC=C2N1","InChI":"InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3","InChIKey":"BHNHHSOHWZKFOX-UHFFFAOYSA-N","Average Mass":131.178,"Monoisotopic Mass":131.0735}
{"CAS":"170493-66-0","Substance Name":"(2S)-1-(7-methoxyindeno[1,2-b]pyrrol-1(4H)-yl)propan-2-amine","IUPAC Name":"(2S)-1-(7-Methoxyindeno[1,2-b]pyrrol-1(4H)-yl)propan-2-amine","Molecular Formula":"C15H18N2O","SMILES":"COC1=CC2=C(CC3=C2N(C[C@H](C)N)C=C3)C=C1","InChI":"InChI=1S/C15H18N2O/c1-10(16)9-17-6-5-12-7-11-3-4-13(18-2)8-14(11)15(12)17/h3-6,8,10H,7,9,16H2,1-2H3/t10-/m0/s1","InChIKey":"OTCPUISFVUWAGR-JTQLQIEISA-N","Average Mass":242.322,"Monoisotopic Mass":242.14191}
{"CAS":"63675-72-9","Substance Name":"Nisoldipine","IUPAC Name":"Methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C20H24N2O6","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C","InChI":"InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3","InChIKey":"VKQFCGNPDRICFG-UHFFFAOYSA-N","Average Mass":388.42,"Monoisotopic Mass":388.16344}
{"CAS":"470-43-9","Substance Name":"[2,2-Di(propan-2-yl)-1,3-dioxolan-4-yl]methanol","IUPAC Name":"[2,2-Di(propan-2-yl)-1,3-dioxolan-4-yl]methanol","Molecular Formula":"C10H20O3","SMILES":"CC(C)C1(OCC(CO)O1)C(C)C","InChI":"InChI=1/C10H20O3/c1-7(2)10(8(3)4)12-6-9(5-11)13-10/h7-9,11H,5-6H2,1-4H3","InChIKey":"HHFOOWPWAXNJNY-UHFFFAOYSA-N","Average Mass":188.267,"Monoisotopic Mass":188.14124}
{"CAS":"77472-71-0","Substance Name":"Phenylpiracetam hydrazide","Molecular Formula":"C12H15N3O2","SMILES":"NNC(=O)CN1CC(CC1=O)C1=CC=CC=C1","InChI":"InChI=1/C12H15N3O2/c13-14-11(16)8-15-7-10(6-12(15)17)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,16)","InChIKey":"AXQUMNYYLGUJIZ-UHFFFAOYNA-N","Average Mass":233.271,"Monoisotopic Mass":233.11643}
{"CAS":"98-50-0","Substance Name":"(4-Aminophenyl)arsonic acid","IUPAC Name":"(4-Aminophenyl)arsonic acid","Molecular Formula":"C6H8AsNO3","SMILES":"NC1=CC=C(C=C1)[As](O)(O)=O","InChI":"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","InChIKey":"XKNKHVGWJDPIRJ-UHFFFAOYSA-N","Average Mass":217.056,"Monoisotopic Mass":216.97201}
{"CAS":"1314795-11-3","Substance Name":"Radalbuvir","Molecular Formula":"C30H41NO6S","SMILES":"CC1=CC[C@@H](CC1)C(=O)N([C@H]1CC[C@](O)(CO[C@H]2CCOC2)CC1)C1=C(SC(=C1)C#CC(C)(C)C)C(O)=O","InChI":"InChI=1/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22-,23-,30+/s2","InChIKey":"MUICUPWICXUNRS-SLXVHGEANA-N","Average Mass":543.72,"Monoisotopic Mass":543.26546}
{"CAS":"57773-63-4","Substance Name":"Triptorelin","IUPAC Name":"5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-L-prolylglycinamide","Molecular Formula":"C64H82N18O13","SMILES":"CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O","InChI":"InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1","InChIKey":"VXKHXGOKWPXYNA-PGBVPBMZSA-N","Average Mass":1311.473,"Monoisotopic Mass":1310.63088}
{"CAS":"485-71-2","Substance Name":"Cinchonidine","IUPAC Name":"(9R)-8alpha-Cinchonan-9-ol","Molecular Formula":"C19H22N2O","SMILES":"[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=CC=C12","InChI":"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1","InChIKey":"KMPWYEUPVWOPIM-KODHJQJWSA-N","Average Mass":294.398,"Monoisotopic Mass":294.17321}
{"CAS":"28166-41-8","Substance Name":"(2E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid","IUPAC Name":"(2E)-2-Cyano-3-(4-hydroxyphenyl)prop-2-enoic acid","Molecular Formula":"C10H7NO3","SMILES":"OC(=O)C(=C\\C1=CC=C(O)C=C1)\\C#N","InChI":"InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+","InChIKey":"AFVLVVWMAFSXCK-VMPITWQZSA-N","Average Mass":189.17,"Monoisotopic Mass":189.04259}
{"CAS":"1306-06-5","Substance Name":"Hydroxylapatite (Ca5(OH)(PO4)3)"}
{"CAS":"359-83-1","Substance Name":"dl-Pentazocine","IUPAC Name":"(2S,6S,11S)-6,11-Dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C19H27NO","SMILES":"C[C@@H]1[C@@H]2CC3=C(C=C(O)C=C3)[C@@]1(C)CCN2CC=C(C)C","InChI":"InChI=1/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/s2","InChIKey":"VOKSWYLNZZRQPF-GDIGMMSISA-N","Average Mass":285.431,"Monoisotopic Mass":285.20926}
{"CAS":"81992-85-0","Substance Name":"4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-D-galactopyranosyl]oxy]-7-[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-","IUPAC Name":"7-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-L-mannopyranosyl)-D-galactopyranoside","Molecular Formula":"C33H40O19","SMILES":"C[C@@H]1OC(OC[C@H]2OC(OC3=C(OC4=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31?,32-,33?/m0/s1","InChIKey":"PEFASEPMJYRQBW-LNSONUEDSA-N","Average Mass":740.664,"Monoisotopic Mass":740.21638}
{"CAS":"651-06-9","Substance Name":"Sulfameter","IUPAC Name":"4-Amino-N-(5-methoxypyrimidin-2-yl)benzene-1-sulfonamide","Molecular Formula":"C11H12N4O3S","SMILES":"COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1","InChI":"InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)","InChIKey":"GPTONYMQFTZPKC-UHFFFAOYSA-N","Average Mass":280.3,"Monoisotopic Mass":280.06301}
{"CAS":"27678-82-6","Substance Name":"3-(3-Hydroxy-4-oxopyridin-1(4H)-yl)alanine","IUPAC Name":"3-(3-Hydroxy-4-oxopyridin-1(4H)-yl)alanine","Molecular Formula":"C8H10N2O4","SMILES":"NC(CN1C=CC(=O)C(O)=C1)C(O)=O","InChI":"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)","InChIKey":"WZNJWVWKTVETCG-UHFFFAOYSA-N","Average Mass":198.178,"Monoisotopic Mass":198.06406}
{"CAS":"1961308-67-7","Substance Name":"Caldoramide","IUPAC Name":"(2S)-2-Benzyl-1-(N,N-dimethyl-L-valyl-L-valyl-N-methyl-L-valyl-N-methyl-L-isoleucyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrole","Molecular Formula":"C37H59N5O6","SMILES":"CC[C@H](C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N1[C@@H](CC2=CC=CC=C2)C(OC)=CC1=O","InChI":"InChI=1S/C37H59N5O6/c1-14-25(8)33(37(47)42-27(28(48-13)21-29(42)43)20-26-18-16-15-17-19-26)41(12)36(46)32(24(6)7)40(11)35(45)30(22(2)3)38-34(44)31(23(4)5)39(9)10/h15-19,21-25,27,30-33H,14,20H2,1-13H3,(H,38,44)/t25-,27-,30-,31-,32-,33-/m0/s1","InChIKey":"MQACVRQXFMGXAV-VAJPBVADSA-N","Average Mass":669.908,"Monoisotopic Mass":669.44654}
{"CAS":"3078-39-5","Substance Name":"3-Iodotyrosine","IUPAC Name":"3-Iodotyrosine","Molecular Formula":"C9H10INO3","SMILES":"NC(CC1=CC(I)=C(O)C=C1)C(O)=O","InChI":"InChI=1/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","InChIKey":"UQTZMGFTRHFAAM-UHFFFAOYSA-N","Average Mass":307.087,"Monoisotopic Mass":306.97054}
{"CAS":"6960-30-1","Substance Name":"5-Hydroxyisourate","IUPAC Name":"5-Hydroxy-5,7-dihydro-1H-purine-2,6,8(3H)-trione","Molecular Formula":"C5H4N4O4","SMILES":"OC12NC(=O)N=C1NC(=O)NC2=O","InChI":"InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)","InChIKey":"LTQYPAVLAYVKTK-UHFFFAOYSA-N","Average Mass":184.111,"Monoisotopic Mass":184.02326}
{"CAS":"2170-03-8","Substance Name":"2,5-Furandione, dihydro-3-methylene-","IUPAC Name":"3-Methylideneoxolane-2,5-dione","Molecular Formula":"C5H4O3","SMILES":"C=C1CC(=O)OC1=O","InChI":"InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2","InChIKey":"OFNISBHGPNMTMS-UHFFFAOYSA-N","Average Mass":112.084,"Monoisotopic Mass":112.01604}
{"CAS":"603-32-7","Substance Name":"Arsine, triphenyl-","IUPAC Name":"Triphenylarsane","Molecular Formula":"C18H15As","SMILES":"C1=CC=C(C=C1)[As](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15As/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"BPLUKJNHPBNVQL-UHFFFAOYSA-N","Average Mass":306.24,"Monoisotopic Mass":306.03897}
{"CAS":"534-82-7","Substance Name":"(4-Hydroxy-3-methoxyphenyl)ethylene glycol","IUPAC Name":"1-(4-Hydroxy-3-methoxyphenyl)ethane-1,2-diol","Molecular Formula":"C9H12O4","SMILES":"COC1=CC(=CC=C1O)C(O)CO","InChI":"InChI=1/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3","InChIKey":"FBWPWWWZWKPJFL-UHFFFAOYSA-N","Average Mass":184.191,"Monoisotopic Mass":184.07356}
{"CAS":"4371-20-4","Substance Name":"Difucol","Molecular Formula":"C12H10O6","SMILES":"OC1=CC(O)=C(C(O)=C1)C1=C(O)C=C(O)C=C1O","InChI":"InChI=1S/C12H10O6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4,13-18H","InChIKey":"PHDPNHJFOMABOA-UHFFFAOYSA-N","Average Mass":250.206,"Monoisotopic Mass":250.04774}
{"CAS":"10236-47-2","Substance Name":"Naringin","IUPAC Name":"(2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C27H32O14","SMILES":"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(=O)C[C@H](O3)C3=CC=C(O)C=C3)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1","InChIKey":"DFPMSGMNTNDNHN-ZPHOTFPESA-N","Average Mass":580.539,"Monoisotopic Mass":580.17921}
{"CAS":"537-21-3","Substance Name":"Chlorproguanil","IUPAC Name":"N-(3,4-Dichlorophenyl)-N'-propan-2-yltriimidodicarbonic diamide","Molecular Formula":"C11H15Cl2N5","SMILES":"CC(C)NC(=N)NC(=N)NC1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)","InChIKey":"ISZNZKHCRKXXAU-UHFFFAOYSA-N","Average Mass":288.18,"Monoisotopic Mass":287.07045}
{"CAS":"13618-93-4","Substance Name":"Indolizidine","IUPAC Name":"Octahydroindolizine","Molecular Formula":"C8H15N","SMILES":"C1CC2CCCCN2C1","InChI":"InChI=1/C8H15N/c1-2-6-9-7-3-5-8(9)4-1/h8H,1-7H2","InChIKey":"HAJKHJOABGFIGP-UHFFFAOYSA-N","Average Mass":125.215,"Monoisotopic Mass":125.12045}
{"CAS":"141-46-8","Substance Name":"Acetaldehyde, hydroxy-","IUPAC Name":"Hydroxyacetaldehyde","Molecular Formula":"C2H4O2","SMILES":"OCC=O","InChI":"InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2","InChIKey":"WGCNASOHLSPBMP-UHFFFAOYSA-N","Average Mass":60.052,"Monoisotopic Mass":60.02113}
{"CAS":"1948-33-0","Substance Name":"tert-Butylhydroquinone","IUPAC Name":"2-tert-Butylbenzene-1,4-diol","Molecular Formula":"C10H14O2","SMILES":"CC(C)(C)C1=CC(O)=CC=C1O","InChI":"InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3","InChIKey":"BGNXCDMCOKJUMV-UHFFFAOYSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"3344-18-1","Substance Name":"Trimagnesium dicitrate","IUPAC Name":"Magnesium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)","Molecular Formula":"C12H10Mg3O14","SMILES":"[Mg++].[Mg++].[Mg++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6","InChIKey":"PLSARIKBYIPYPF-UHFFFAOYSA-H","Average Mass":451.113,"Monoisotopic Mass":449.96218}
{"CAS":"1025967-78-5","Substance Name":"Lifitegrast","IUPAC Name":"N-[2-(1-Benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl]-3-(methanesulfonyl)-L-phenylalanine","Molecular Formula":"C29H24Cl2N2O7S","SMILES":"CS(=O)(=O)C1=CC=CC(C[C@H](NC(=O)C2=C(Cl)C=C3CN(CCC3=C2Cl)C(=O)C2=CC3=C(C=CO3)C=C2)C(O)=O)=C1","InChI":"InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1","InChIKey":"JFOZKMSJYSPYLN-QHCPKHFHSA-N","Average Mass":615.48,"Monoisotopic Mass":614.06813}
{"CAS":"7440-31-5","Substance Name":"Tin","IUPAC Name":"Tin","Molecular Formula":"Sn","SMILES":"[Sn]","InChI":"InChI=1S/Sn","InChIKey":"ATJFFYVFTNAWJD-UHFFFAOYSA-N","Average Mass":118.71,"Monoisotopic Mass":119.9022}
{"CAS":"357-56-2","Substance Name":"Dextromoramide","IUPAC Name":"(3S)-3-Methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one","Molecular Formula":"C25H32N2O2","SMILES":"C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1","InChIKey":"INUNXTSAACVKJS-OAQYLSRUSA-N","Average Mass":392.543,"Monoisotopic Mass":392.24638}
{"CAS":"1693-74-9","Substance Name":"(2H4)Tetrahydro(2H4)furan","IUPAC Name":"(~2~H_8_)Oxolane","Molecular Formula":"C4D8O","SMILES":"[2H]C1([2H])OC([2H])([2H])C([2H])([2H])C1([2H])[2H]","InChI":"InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2/i1D2,2D2,3D2,4D2","InChIKey":"WYURNTSHIVDZCO-SVYQBANQSA-N","Average Mass":80.156,"Monoisotopic Mass":80.10773}
{"CAS":"1039775-34-2","Substance Name":"CataCXium F sulf","IUPAC Name":"9-(Dicyclohexylphosphanyl)-9-[3-(4-sulfophenyl)propyl]-9H-fluorene-2-sulfonic acid--sulfuric acid (1/1)","Molecular Formula":"C34H43O10PS3","SMILES":"OS(O)(=O)=O.OS(=O)(=O)C1=CC=C(CCCC2(P(C3CCCCC3)C3CCCCC3)C3=CC=CC=C3C3=CC=C(C=C23)S(O)(=O)=O)C=C1","InChI":"InChI=1/C34H41O6PS2.H2O4S/c35-42(36,37)28-19-17-25(18-20-28)10-9-23-34(41(26-11-3-1-4-12-26)27-13-5-2-6-14-27)32-16-8-7-15-30(32)31-22-21-29(24-33(31)34)43(38,39)40;1-5(2,3)4/h7-8,15-22,24,26-27H,1-6,9-14,23H2,(H,35,36,37)(H,38,39,40);(H2,1,2,3,4)","InChIKey":"HNJNDGZFLWQSEG-UHFFFAOYNA-N","Average Mass":738.86,"Monoisotopic Mass":738.1756}
{"CAS":"14284-86-7","Substance Name":"Europium acetylacetonate","Molecular Formula":"C15H21EuO6","SMILES":"[Eu+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Eu/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"YMTKZYSHNNXTIJ-UHFFFAOYSA-N","Average Mass":449.291,"Monoisotopic Mass":450.05505}
{"CAS":"96-12-8","Substance Name":"1,2-Dibromo-3-chloropropane","IUPAC Name":"1,2-Dibromo-3-chloropropane","Molecular Formula":"C3H5Br2Cl","SMILES":"ClCC(Br)CBr","InChI":"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2","InChIKey":"WBEJYOJJBDISQU-UHFFFAOYSA-N","Average Mass":236.33,"Monoisotopic Mass":233.84465}
{"CAS":"104383-17-7","Substance Name":"Sabeluzole","IUPAC Name":"1-{4-[(1,3-Benzothiazol-2-yl)(methyl)amino]piperidin-1-yl}-3-(4-fluorophenoxy)propan-2-ol","Molecular Formula":"C22H26FN3O2S","SMILES":"CN(C1CCN(CC(O)COC2=CC=C(F)C=C2)CC1)C1=NC2=CC=CC=C2S1","InChI":"InChI=1/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3","InChIKey":"IGMKTIJBFUMVIN-UHFFFAOYSA-N","Average Mass":415.53,"Monoisotopic Mass":415.17298}
{"CAS":"638-66-4","Substance Name":"Octadecanal","IUPAC Name":"Octadecanal","Molecular Formula":"C18H36O","SMILES":"CCCCCCCCCCCCCCCCCC=O","InChI":"InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3","InChIKey":"FWWQKRXKHIRPJY-UHFFFAOYSA-N","Average Mass":268.485,"Monoisotopic Mass":268.27662}
{"CAS":"604-98-8","Substance Name":"S-Succinoylcoenzyme A","IUPAC Name":"(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphos\nphadocosan-22-oic acid (non-preferred name)","Molecular Formula":"C25H40N7O19P3S","SMILES":"[H][C@]1(O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1","InChIKey":"VNOYUJKHFWYWIR-ITIYDSSPSA-N","Average Mass":867.61,"Monoisotopic Mass":867.13125}
{"CAS":"11034-66-5","Substance Name":"Methyl 2-hydroxy-6,7-didehydro-3,20-epoxyaspidospermidine-3-carboxylate","IUPAC Name":"Methyl (20S)-2-hydroxy-2beta,5alpha,12beta,19alpha-6,7-didehydro-3,20-epoxyaspidospermidine-3alpha-carboxylate","Molecular Formula":"C21H24N2O4","SMILES":"[H][C@@]1(C)O[C@@]2(C[C@@]11C=CCN3CC[C@@]4(C5=CC=CC=C5N[C@@]24O)[C@]13[H])C(=O)OC","InChI":"InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23-11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(19,25)20(12-18,27-13)17(24)26-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13-,16-,18-,19+,20-,21-/m0/s1","InChIKey":"YOQNZWXFGROKGY-KVKBDHCBSA-N","Average Mass":368.433,"Monoisotopic Mass":368.17361}
{"CAS":"1366068-04-3","Substance Name":"JWH-424","IUPAC Name":"(8-Bromonaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C24H22BrNO","SMILES":"CCCCCN1C=C(C(=O)C2=CC=CC3=C2C(Br)=CC=C3)C2=CC=CC=C12","InChI":"InChI=1S/C24H22BrNO/c1-2-3-6-15-26-16-20(18-11-4-5-14-22(18)26)24(27)19-12-7-9-17-10-8-13-21(25)23(17)19/h4-5,7-14,16H,2-3,6,15H2,1H3","InChIKey":"QXZYVJRMQVOOEQ-UHFFFAOYSA-N","Average Mass":420.35,"Monoisotopic Mass":419.08848}
{"CAS":"41517-05-9","Substance Name":"Rhodium, tetra-mu-fluorohexadecafluorotetra-, cyclo","Molecular Formula":"F20Rh4","SMILES":"[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[Rh+5].[Rh+5].[Rh+5].[Rh+5]","InChI":"InChI=1S/20FH.4Rh/h20*1H;;;;/q;;;;;;;;;;;;;;;;;;;;4*+5/p-20","InChIKey":"QADQNHPLQKJNHY-UHFFFAOYSA-A","Average Mass":791.59006,"Monoisotopic Mass":791.59006}
{"CAS":"824955-99-9","Substance Name":"JWH 148","IUPAC Name":"(4-Methylnaphthalen-1-yl)(2-methyl-1-propyl-1H-indol-3-yl)methanone","Molecular Formula":"C24H23NO","SMILES":"CCCN1C(C)=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C24H23NO/c1-4-15-25-17(3)23(21-11-7-8-12-22(21)25)24(26)20-14-13-16(2)18-9-5-6-10-19(18)20/h5-14H,4,15H2,1-3H3","InChIKey":"WRIOMNWYCFMMEY-UHFFFAOYSA-N","Average Mass":341.454,"Monoisotopic Mass":341.17796}
{"CAS":"672-87-7","Substance Name":"Metyrosine","IUPAC Name":"alpha-Methyl-L-tyrosine","Molecular Formula":"C10H13NO3","SMILES":"C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1","InChIKey":"NHTGHBARYWONDQ-JTQLQIEISA-N","Average Mass":195.218,"Monoisotopic Mass":195.08954}
{"CAS":"93515-00-5","Substance Name":"2-Iodomelatonin","IUPAC Name":"N-[2-(2-Iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide","Molecular Formula":"C13H15IN2O2","SMILES":"COC1=CC2=C(NC(I)=C2CCNC(C)=O)C=C1","InChI":"InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)","InChIKey":"FJDDSMSDZHURBJ-UHFFFAOYSA-N","Average Mass":358.179,"Monoisotopic Mass":358.01782}
{"CAS":"73697-35-5","Substance Name":"Oxymorphazone","IUPAC Name":"(6E)-6-Hydrazinylidene-17-methyl-5alpha-4,5-epoxymorphinan-3,14-diol","Molecular Formula":"C17H21N3O3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1(O)CC\\C2=N/N","InChI":"InChI=1/C17H21N3O3/c1-20-7-6-16-13-9-2-3-11(21)14(13)23-15(16)10(19-18)4-5-17(16,22)12(20)8-9/h2-3,12,15,21-22H,4-8,18H2,1H3/b19-10+/t12-,15+,16+,17-/s2","InChIKey":"VOFTYIFRRWVMOO-FDUMSJNMSA-N","Average Mass":315.373,"Monoisotopic Mass":315.15829}
{"CAS":"16924-00-8","Substance Name":"Potassium fluorotantalate (K2TaF7)","IUPAC Name":"Dipotassium heptafluoridotantalate(2-)","Molecular Formula":"F7K2Ta","SMILES":"[K+].[K+].F[Ta--](F)(F)(F)(F)(F)F","InChI":"InChI=1S/7FH.2K.Ta/h7*1H;;;/q;;;;;;;2*+1;+5/p-7","InChIKey":"DPXAUKPQZOAHGF-UHFFFAOYSA-G","Average Mass":392.1333,"Monoisotopic Mass":391.86424}
{"CAS":"32222-06-3","Substance Name":"Calcitriol","IUPAC Name":"(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol","Molecular Formula":"C27H44O3","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O","InChI":"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1","InChIKey":"GMRQFYUYWCNGIN-NKMMMXOESA-N","Average Mass":416.646,"Monoisotopic Mass":416.32905}
{"CAS":"22037-28-1","Substance Name":"3-Bromofuran","IUPAC Name":"3-Bromofuran","Molecular Formula":"C4H3BrO","SMILES":"BrC1=COC=C1","InChI":"InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H","InChIKey":"LXWLEQZDXOQZGW-UHFFFAOYSA-N","Average Mass":146.971,"Monoisotopic Mass":145.93673}
{"CAS":"5392-40-5","Substance Name":"3,7-Dimethyl-2,6-octadienal","IUPAC Name":"3,7-Dimethylocta-2,6-dienal","Molecular Formula":"C10H16O","SMILES":"CC(C)=CCCC(C)=CC=O","InChI":"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3","InChIKey":"WTEVQBCEXWBHNA-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"16449-60-8","Substance Name":"Lonsdaleite"}
{"CAS":"12184-88-2","Substance Name":"Hydride","IUPAC Name":"Hydride","Molecular Formula":"H","SMILES":"[H-]","InChI":"InChI=1S/H/q-1","InChIKey":"KLGZELKXQMTEMM-UHFFFAOYSA-N","Average Mass":1.009,"Monoisotopic Mass":1.00837}
{"CAS":"1187-42-4","Substance Name":"DAMN","IUPAC Name":"(2Z)-2,3-Diaminobut-2-enedinitrile","Molecular Formula":"C4H4N4","SMILES":"N\\C(C#N)=C(/N)C#N","InChI":"InChI=1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3-","InChIKey":"DPZSNGJNFHWQDC-ARJAWSKDSA-N","Average Mass":108.104,"Monoisotopic Mass":108.0436}
{"CAS":"64-19-7","Substance Name":"Acetic acid","IUPAC Name":"Acetic acid","Molecular Formula":"C2H4O2","SMILES":"CC(O)=O","InChI":"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","InChIKey":"QTBSBXVTEAMEQO-UHFFFAOYSA-N","Average Mass":60.052,"Monoisotopic Mass":60.02113}
{"CAS":"6249-65-6","Substance Name":"3-[(Dimethylcarbamoyl)oxy]-N,N-diethyl-N-methylanilinium iodide","IUPAC Name":"3-[(Dimethylcarbamoyl)oxy]-N,N-diethyl-N-methylanilinium iodide","Molecular Formula":"C14H23IN2O2","SMILES":"[I-].CC[N+](C)(CC)C1=CC(OC(=O)N(C)C)=CC=C1","InChI":"InChI=1S/C14H23N2O2.HI/c1-6-16(5,7-2)12-9-8-10-13(11-12)18-14(17)15(3)4;/h8-11H,6-7H2,1-5H3;1H/q+1;/p-1","InChIKey":"HBVVWBFVSLUJNP-UHFFFAOYSA-M","Average Mass":378.254,"Monoisotopic Mass":378.08042}
{"CAS":"474103-25-8","Substance Name":"Iridium tetroxide","Molecular Formula":"IrO4","SMILES":"O=[Ir](=O)(=O)=O","InChI":"InChI=1S/Ir.4O","InChIKey":"WIFDYPVIKSJTTM-UHFFFAOYSA-N","Average Mass":256.213,"Monoisotopic Mass":256.94258}
{"CAS":"6961-46-2","Substance Name":"Idrocilamide","IUPAC Name":"N-(2-Hydroxyethyl)-3-phenylprop-2-enamide","Molecular Formula":"C11H13NO2","SMILES":"OCCNC(=O)C=CC1=CC=CC=C1","InChI":"InChI=1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)","InChIKey":"OSCTXCOERRNGLW-UHFFFAOYSA-N","Average Mass":191.23,"Monoisotopic Mass":191.09463}
{"CAS":"114012-12-3","Substance Name":"P-​[3-​Amino-​2-​(4-​chlorophenyl)​propyl]​-Phosphonic acid","IUPAC Name":"[3-Amino-2-(4-chlorophenyl)propyl]phosphonic acid","Molecular Formula":"C9H13ClNO3P","SMILES":"NCC(CP(O)(O)=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)","InChIKey":"VSGNGLJPOGUDON-UHFFFAOYSA-N","Average Mass":249.63,"Monoisotopic Mass":249.03216}
{"CAS":"1259933-16-8","Substance Name":"Funapide","Molecular Formula":"C22H14F3NO5","SMILES":"FC(F)(F)C1=CC=C(CN2C(=O)[C@]3(COC4=CC5=C(OCO5)C=C34)C3=CC=CC=C23)O1","InChI":"InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m1/s1","InChIKey":"NEBUOXBYNAHKFV-OAQYLSRUSA-N","Average Mass":429.351,"Monoisotopic Mass":429.08241}
{"CAS":"316-23-4","Substance Name":"Diethylstilbestrol disulfate","Molecular Formula":"C18H20O8S2","SMILES":"CC\\C(=C(\\CC)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1","InChI":"InChI=1S/C18H20O8S2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H,19,20,21)(H,22,23,24)/b18-17+","InChIKey":"JQFXYBUUBRTZSR-ISLYRVAYSA-N","Average Mass":428.47,"Monoisotopic Mass":428.05996}
{"CAS":"106-48-9","Substance Name":"4-Chlorophenol","IUPAC Name":"4-Chlorophenol","Molecular Formula":"C6H5ClO","SMILES":"OC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","InChIKey":"WXNZTHHGJRFXKQ-UHFFFAOYSA-N","Average Mass":128.56,"Monoisotopic Mass":128.00289}
{"CAS":"72172-64-6","Substance Name":"Cadmium dihydride","Molecular Formula":"CdH2","SMILES":"[H-].[H-].[Cd++]","InChI":"InChI=1S/Cd.2H/q+2;2*-1","InChIKey":"IVRSYBKJJXDUEX-UHFFFAOYSA-N","Average Mass":114.43,"Monoisotopic Mass":115.91902}
{"CAS":"64-00-6","Substance Name":"m-Cumenyl methylcarbamate","IUPAC Name":"3-(Propan-2-yl)phenyl methylcarbamate","Molecular Formula":"C11H15NO2","SMILES":"CNC(=O)OC1=CC=CC(=C1)C(C)C","InChI":"InChI=1S/C11H15NO2/c1-8(2)9-5-4-6-10(7-9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)","InChIKey":"GYKXQTKSWLAUIT-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"38676-20-9","Substance Name":"24-Norcholestane","Molecular Formula":"C26H46","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(C)C","InChI":"InChI=1S/C26H46/c1-18(2)9-10-19(3)22-13-14-23-21-12-11-20-8-6-7-16-25(20,4)24(21)15-17-26(22,23)5/h18-24H,6-17H2,1-5H3/t19-,20?,21+,22-,23+,24+,25+,26-/m1/s1","InChIKey":"OSKAUJPRHJFGLQ-LBSJJPSCSA-N","Average Mass":358.654,"Monoisotopic Mass":358.35995}
{"CAS":"1141777-14-1","Substance Name":"Emixustat","IUPAC Name":"(1R)-3-Amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol","Molecular Formula":"C16H25NO2","SMILES":"NCC[C@@H](O)C1=CC(OCC2CCCCC2)=CC=C1","InChI":"InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1","InChIKey":"WJIGGYYSZBWCGC-MRXNPFEDSA-N","Average Mass":263.381,"Monoisotopic Mass":263.18853}
{"CAS":"33650-66-7","Substance Name":"Osladin","Molecular Formula":"C45H74O17","SMILES":"[H][C@]12CCC([C@H](C)[C@@]3([H])CC[C@H](C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)O3)[C@@]1(C)CC[C@]1([H])[C@]2([H])CC(=O)[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19-,20-,21-,22+,23+,24?,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44+,45+/m0/s1","InChIKey":"QZOALWMSYRBZSA-PDSBIMDKSA-N","Average Mass":887.07,"Monoisotopic Mass":886.4926}
{"CAS":"93148-46-0","Substance Name":"Isopropylphenidate","Molecular Formula":"C16H23NO2","SMILES":"CC(C)OC(=O)C(C1CCCCN1)C1=CC=CC=C1","InChI":"InChI=1/C16H23NO2/c1-12(2)19-16(18)15(13-8-4-3-5-9-13)14-10-6-7-11-17-14/h3-5,8-9,12,14-15,17H,6-7,10-11H2,1-2H3","InChIKey":"AZVPADMEIMLODT-UHFFFAOYNA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"133042-40-7","Substance Name":"Methanaminium, N,N,N-trimethyl-, pentafluoroxenonate(1-)","Molecular Formula":"C4H12F5NXe","SMILES":"[F-].[F-].[F-].[F-].[F-].[Xe+4].C[N+](C)(C)C","InChI":"InChI=1S/C4H12N.5FH.Xe/c1-5(2,3)4;;;;;;/h1-4H3;5*1H;/q+1;;;;;;+4/p-5","InChIKey":"OSWOITBRBSBEMP-UHFFFAOYSA-I","Average Mass":300.432,"Monoisotopic Mass":300.99315}
{"CAS":"91-48-5","Substance Name":"(E)-alpha-Phenylcinnamic acid","Molecular Formula":"C15H12O2","SMILES":"OC(=O)C(=C\\C1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+","InChIKey":"BIDDLDNGQCUOJQ-SDNWHVSQSA-N","Average Mass":224.259,"Monoisotopic Mass":224.08373}
{"CAS":"952016-59-0","Substance Name":"1-(5-Ethoxy-2-methoxy-4-methylphenyl)-2-propanamine","IUPAC Name":"1-(5-Ethoxy-2-methoxy-4-methylphenyl)propan-2-amine","Molecular Formula":"C13H21NO2","SMILES":"CCOC1=C(C)C=C(OC)C(CC(C)N)=C1","InChI":"InChI=1/C13H21NO2/c1-5-16-12-8-11(7-10(3)14)13(15-4)6-9(12)2/h6,8,10H,5,7,14H2,1-4H3","InChIKey":"IPJRCKIREPMKNE-UHFFFAOYSA-N","Average Mass":223.316,"Monoisotopic Mass":223.15723}
{"CAS":"1861-40-1","Substance Name":"Benfluralin","IUPAC Name":"N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline","Molecular Formula":"C13H16F3N3O4","SMILES":"CCCCN(CC)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O","InChI":"InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","InChIKey":"SMDHCQAYESWHAE-UHFFFAOYSA-N","Average Mass":335.283,"Monoisotopic Mass":335.10929}
{"CAS":"7693-26-7","Substance Name":"Potassium hydride","IUPAC Name":"Potassium hydride","Molecular Formula":"HK","SMILES":"[K][H]","InChI":"InChI=1S/K.H","InChIKey":"NTTOTNSKUYCDAV-UHFFFAOYSA-N","Average Mass":40.106,"Monoisotopic Mass":39.97153}
{"CAS":"103-95-7","Substance Name":"Cyclamen aldehyde","IUPAC Name":"2-Methyl-3-[4-(propan-2-yl)phenyl]propanal","Molecular Formula":"C13H18O","SMILES":"CC(CC1=CC=C(C=C1)C(C)C)C=O","InChI":"InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3","InChIKey":"ZFNVDHOSLNRHNN-UHFFFAOYSA-N","Average Mass":190.286,"Monoisotopic Mass":190.13576}
{"CAS":"1689-82-3","Substance Name":"4-Hydroxyazobenzene","IUPAC Name":"4-(Phenyldiazenyl)phenol","Molecular Formula":"C12H10N2O","SMILES":"OC1=CC=C(C=C1)N=NC1=CC=CC=C1","InChI":"InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H","InChIKey":"BEYOBVMPDRKTNR-UHFFFAOYSA-N","Average Mass":198.225,"Monoisotopic Mass":198.07931}
{"CAS":"125267-18-7","Substance Name":"Miraculin"}
{"CAS":"7782-78-7","Substance Name":"Nitrosylsulfuric acid","IUPAC Name":"Hydroxy(nitrosooxy)dioxo-lambda~6~-sulfane","Molecular Formula":"HNO5S","SMILES":"OS(=O)(=O)ON=O","InChI":"InChI=1S/HNO5S/c2-1-6-7(3,4)5/h(H,3,4,5)","InChIKey":"VQTGUFBGYOIUFS-UHFFFAOYSA-N","Average Mass":127.07,"Monoisotopic Mass":126.95754}
{"CAS":"1018448-65-1","Substance Name":"Trastuzumab emtansine"}
{"CAS":"444731-52-6","Substance Name":"Pazopanib","IUPAC Name":"5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide","Molecular Formula":"C21H23N7O2S","SMILES":"CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=NC(NC2=CC(=C(C)C=C2)S(N)(=O)=O)=NC=C1","InChI":"InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)","InChIKey":"CUIHSIWYWATEQL-UHFFFAOYSA-N","Average Mass":437.52,"Monoisotopic Mass":437.16339}
{"CAS":"25990-43-6","Substance Name":"Mepenzolate","IUPAC Name":"3-{[Hydroxy(diphenyl)acetyl]oxy}-1,1-dimethylpiperidin-1-ium","Molecular Formula":"C21H26NO3","SMILES":"C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1","InChIKey":"GKNPSSNBBWDAGH-UHFFFAOYSA-N","Average Mass":340.442,"Monoisotopic Mass":340.19072}
{"CAS":"1541206-05-6","Substance Name":"BU09059","Molecular Formula":"C28H37N3O5","SMILES":"CCOC(=O)C(CN1CC[C@](C)([C@@H](C)C1)C1=CC=CC(O)=C1)NC(=O)[C@H]1CC2=C(CN1)C=C(O)C=C2","InChI":"InChI=1S/C28H37N3O5/c1-4-36-27(35)25(30-26(34)24-13-19-8-9-23(33)12-20(19)15-29-24)17-31-11-10-28(3,18(2)16-31)21-6-5-7-22(32)14-21/h5-9,12,14,18,24-25,29,32-33H,4,10-11,13,15-17H2,1-3H3,(H,30,34)/t18-,24+,25?,28+/m0/s1","InChIKey":"RKGRJMYCISUSNK-XTNINKNLSA-N","Average Mass":495.62,"Monoisotopic Mass":495.27332}
{"CAS":"503-64-0","Substance Name":"(2Z)-2-Butenoic acid","IUPAC Name":"(2Z)-But-2-enoic acid","Molecular Formula":"C4H6O2","SMILES":"C\\C=C/C(O)=O","InChI":"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-","InChIKey":"LDHQCZJRKDOVOX-IHWYPQMZSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"1271-55-2","Substance Name":"1-Acetylferrocene","IUPAC Name":"Iron(2+) 1-acetylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide (1/1/1)","Molecular Formula":"C12H12FeO","SMILES":"[Fe].c1cccc1.CC(=O)c1cccc1","Average Mass":228.072,"Monoisotopic Mass":228.02375}
{"CAS":"517-25-9","Substance Name":"Methane, trinitro-","IUPAC Name":"Trinitromethane","Molecular Formula":"CHN3O6","SMILES":"[O-][N+](=O)C([N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H","InChIKey":"LZGVDNRJCGPNDS-UHFFFAOYSA-N","Average Mass":151.034,"Monoisotopic Mass":150.98654}
{"CAS":"113-00-8","Substance Name":"Guanidine","IUPAC Name":"Guanidine","Molecular Formula":"CH5N3","SMILES":"NC(N)=N","InChI":"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)","InChIKey":"ZRALSGWEFCBTJO-UHFFFAOYSA-N","Average Mass":59.072,"Monoisotopic Mass":59.04835}
{"CAS":"911-65-9","Substance Name":"Etonitazene","IUPAC Name":"2-{2-[(4-Ethoxyphenyl)methyl]-5-nitro-1H-benzimidazol-1-yl}-N,N-diethylethan-1-amine","Molecular Formula":"C22H28N4O3","SMILES":"CCOC1=CC=C(CC2=NC3=C(C=CC(=C3)[N+]([O-])=O)N2CCN(CC)CC)C=C1","InChI":"InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3","InChIKey":"PXDBZSCGSQSKST-UHFFFAOYSA-N","Average Mass":396.491,"Monoisotopic Mass":396.21614}
{"CAS":"352513-83-8","Substance Name":"N~1~,N~10~-Bis(3,5-bis{1-[(diaminomethylidene)hydrazinylidene]ethyl}phenyl)decanediamide","IUPAC Name":"N~1~,N~10~-Bis(3,5-bis{1-[(diaminomethylidene)hydrazinylidene]ethyl}phenyl)decanediamide","Molecular Formula":"C34H52N18O2","SMILES":"CC(=NN=C(N)N)C1=CC(=CC(NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)C(C)=NN=C(N)N)C(C)=NN=C(N)N)=C1)C(C)=NN=C(N)N","InChI":"InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)","InChIKey":"PWDYHMBTPGXCSN-UHFFFAOYSA-N","Average Mass":744.914,"Monoisotopic Mass":744.45206}
{"CAS":"51649-34-4","Substance Name":"4,7-Dihydroisoindole","Molecular Formula":"C8H9N","SMILES":"C1C=CCC2=CNC=C12","InChI":"InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,5-6,9H,3-4H2","InChIKey":"DTLYTLITBQNWIL-UHFFFAOYSA-N","Average Mass":119.167,"Monoisotopic Mass":119.0735}
{"CAS":"102-36-3","Substance Name":"3,4-Dichlorophenyl isocyanate","IUPAC Name":"1,2-Dichloro-4-isocyanatobenzene","Molecular Formula":"C7H3Cl2NO","SMILES":"ClC1=C(Cl)C=C(C=C1)N=C=O","InChI":"InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H","InChIKey":"MFUVCHZWGSJKEQ-UHFFFAOYSA-N","Average Mass":188.01,"Monoisotopic Mass":186.95917}
{"CAS":"205652-95-5","Substance Name":"5-(Trifluoromethyl)-2-indanamine","Molecular Formula":"C10H10F3N","SMILES":"NC1CC2=C(C1)C=C(C=C2)C(F)(F)F","InChI":"InChI=1/C10H10F3N/c11-10(12,13)8-2-1-6-4-9(14)5-7(6)3-8/h1-3,9H,4-5,14H2","InChIKey":"UBDQCUBRYLGYCL-UHFFFAOYNA-N","Average Mass":201.192,"Monoisotopic Mass":201.07653}
{"CAS":"507-25-5","Substance Name":"Methane, tetraiodo-","IUPAC Name":"Tetraiodomethane","Molecular Formula":"CI4","SMILES":"IC(I)(I)I","InChI":"InChI=1S/CI4/c2-1(3,4)5","InChIKey":"JOHCVVJGGSABQY-UHFFFAOYSA-N","Average Mass":519.629,"Monoisotopic Mass":519.61788}
{"CAS":"60646-36-8","Substance Name":"Arsenic oxychloride","IUPAC Name":"Arsoric trichloride","Molecular Formula":"AsCl3O","SMILES":"Cl[As](Cl)(Cl)=O","InChI":"InChI=1S/AsCl3O/c2-1(3,4)5","InChIKey":"ACPUVNIGVWZMRX-UHFFFAOYSA-N","Average Mass":197.27,"Monoisotopic Mass":195.82307}
{"CAS":"486-55-5","Substance Name":"Daphnin","IUPAC Name":"8-Hydroxy-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C15H16O9","SMILES":"OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=CC(=O)O3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1","InChIKey":"HOIXTKAYCMNVMY-PVOAASPHSA-N","Average Mass":340.284,"Monoisotopic Mass":340.07943}
{"CAS":"6542-88-7","Substance Name":"2-Aminoacetaldehyde","IUPAC Name":"Aminoacetaldehyde","Molecular Formula":"C2H5NO","SMILES":"NCC=O","InChI":"InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2","InChIKey":"LYIIBVSRGJSHAV-UHFFFAOYSA-N","Average Mass":59.068,"Monoisotopic Mass":59.03711}
{"CAS":"20734-58-1","Substance Name":"1,8-Bis(dimethylamino)naphthalene","IUPAC Name":"N~1~,N~1~,N~8~,N~8~-Tetramethylnaphthalene-1,8-diamine","Molecular Formula":"C14H18N2","SMILES":"CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C","InChI":"InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3","InChIKey":"GJFNRSDCSTVPCJ-UHFFFAOYSA-N","Average Mass":214.312,"Monoisotopic Mass":214.147}
{"CAS":"136706-33-7","Substance Name":"2,4,5-Trihydroxyamphetamine","IUPAC Name":"5-(2-Aminopropyl)benzene-1,2,4-triol","Molecular Formula":"C9H13NO3","SMILES":"CC(N)CC1=C(O)C=C(O)C(O)=C1","InChI":"InChI=1S/C9H13NO3/c1-5(10)2-6-3-8(12)9(13)4-7(6)11/h3-5,11-13H,2,10H2,1H3","InChIKey":"FWNNQQDQXAMXMK-UHFFFAOYSA-N","Average Mass":183.207,"Monoisotopic Mass":183.08954}
{"CAS":"12024-10-1","Substance Name":"Gallium sulfide (GaS)","Molecular Formula":"GaS","SMILES":"S=[Ga]","InChI":"InChI=1S/Ga.S","InChIKey":"HLVRMBHKGAMNOI-UHFFFAOYSA-N","Average Mass":101.78,"Monoisotopic Mass":100.89764}
{"CAS":"205701-85-5","Substance Name":"5-(Ethoxymethyl)-7-fluoro-N-(2-fluorophenyl)-1,2,3,5-tetrahydro-3-oxopyrido[1,2-a]benzimidazole-4-carboxamide","IUPAC Name":"5-(Ethoxymethyl)-7-fluoro-N-(2-fluorophenyl)-3-oxo-1,2,3,5-tetrahydropyrido[1,2-a]benzimidazole-4-carboxamide","Molecular Formula":"C21H19F2N3O3","SMILES":"CCOCN1C2=C(C=CC(F)=C2)N2CCC(=O)C(C(=O)NC3=CC=CC=C3F)=C12","InChI":"InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)","InChIKey":"VQOQDABVGWLROX-UHFFFAOYSA-N","Average Mass":399.398,"Monoisotopic Mass":399.13945}
{"CAS":"593-51-1","Substance Name":"Methylammonium chloride (1:1)","IUPAC Name":"Methanaminium chloride","Molecular Formula":"CH6ClN","SMILES":"[Cl-].C[NH3+]","InChI":"InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H","InChIKey":"NQMRYBIKMRVZLB-UHFFFAOYSA-N","Average Mass":67.52,"Monoisotopic Mass":67.01888}
{"CAS":"101828-21-1","Substance Name":"Butenafine","IUPAC Name":"1-(4-tert-Butylphenyl)-N-methyl-N-[(naphthalen-1-yl)methyl]methanamine","Molecular Formula":"C23H27N","SMILES":"CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=C1C=CC=C2","InChI":"InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3","InChIKey":"ABJKWBDEJIDSJZ-UHFFFAOYSA-N","Average Mass":317.476,"Monoisotopic Mass":317.21435}
{"CAS":"22994-85-0","Substance Name":"Benznidazole","IUPAC Name":"N-Benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide","Molecular Formula":"C12H12N4O3","SMILES":"[O-][N+](=O)C1=NC=CN1CC(=O)NCC1=CC=CC=C1","InChI":"InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)","InChIKey":"CULUWZNBISUWAS-UHFFFAOYSA-N","Average Mass":260.253,"Monoisotopic Mass":260.09094}
{"CAS":"115-29-7","Substance Name":"Endosulfan","IUPAC Name":"6,7,8,9,10,10-Hexachloro-1,5,5a,6,9,9a-hexahydro-3H-6,9-methano-3lambda~4~-2,4,3lambda~4~-benzodioxathiepin-3-one","Molecular Formula":"C9H6Cl6O3S","SMILES":"ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl","InChI":"InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2","InChIKey":"RDYMFSUJUZBWLH-UHFFFAOYSA-N","Average Mass":406.9,"Monoisotopic Mass":403.81688}
{"CAS":"863-61-6","Substance Name":"Menatetrenone","IUPAC Name":"2-Methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]naphthalene-1,4-dione","Molecular Formula":"C31H40O2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+","InChIKey":"DKHGMERMDICWDU-GHDNBGIDSA-N","Average Mass":444.659,"Monoisotopic Mass":444.30283}
{"CAS":"77-85-0","Substance Name":"2-(Hydroxymethyl)-2-methyl-1,3-propanediol","IUPAC Name":"2-(Hydroxymethyl)-2-methylpropane-1,3-diol","Molecular Formula":"C5H12O3","SMILES":"CC(CO)(CO)CO","InChI":"InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3","InChIKey":"QXJQHYBHAIHNGG-UHFFFAOYSA-N","Average Mass":120.148,"Monoisotopic Mass":120.07864}
{"CAS":"760930-59-4","Substance Name":"Crotonyl fentanyl","Molecular Formula":"C23H28N2O","SMILES":"C\\C=C\\C(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C23H28N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h2-13,22H,14-19H2,1H3/b9-2+","InChIKey":"VDYXGPCGBKLRDA-XNWCZRBMSA-N","Average Mass":348.49,"Monoisotopic Mass":348.22016}
{"CAS":"84-58-2","Substance Name":"2,3-Dichloro-5,6-dicyano-p-benzoquinone","IUPAC Name":"4,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile","Molecular Formula":"C8Cl2N2O2","SMILES":"ClC1=C(Cl)C(=O)C(C#N)=C(C#N)C1=O","InChI":"InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13","InChIKey":"HZNVUJQVZSTENZ-UHFFFAOYSA-N","Average Mass":227,"Monoisotopic Mass":225.93368}
{"CAS":"57640-36-5","Substance Name":"3-{[Ethoxy(methyl)phosphoryl]oxy}-N,N,N-trimethyl-5-{3-[3-(trimethylazaniumyl)phenoxy]propoxy}anilinium bis[tetrakis(benzenato-kappaC1)borate(1-)]","Molecular Formula":"C72H79B2N2O5P","SMILES":"[B+3].[B+3].C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.CCOP(C)(=O)OC1=CC(=CC(OCCCOC2=CC=CC(=C2)[N+](C)(C)C)=C1)[N+](C)(C)C","InChI":"InChI=1/C24H39N2O5P.8C6H5.2B/c1-9-30-32(8,27)31-24-18-21(26(5,6)7)17-23(19-24)29-15-11-14-28-22-13-10-12-20(16-22)25(2,3)4;8*1-2-4-6-5-3-1;;/h10,12-13,16-19H,9,11,14-15H2,1-8H3;8*1-5H;;/q+2;8*-1;2*+3","InChIKey":"NMFNCHOXYYFXJH-UHFFFAOYNA-N","Average Mass":1105.03,"Monoisotopic Mass":1104.59127}
{"CAS":"53005-05-3","Substance Name":"4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid","Molecular Formula":"C16H10N2O6S4","SMILES":"OS(=O)(=O)C1=C(C=CC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S","InChI":"InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)","InChIKey":"YSCNMFDFYJUPEF-UHFFFAOYSA-N","Average Mass":454.5,"Monoisotopic Mass":453.94217}
{"CAS":"308068-56-6","Substance Name":"Carbon nanotubes"}
{"CAS":"82801-81-8","Substance Name":"3,4-Methylenedioxyethamphetamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-ethylpropan-2-amine","Molecular Formula":"C12H17NO2","SMILES":"CCNC(C)CC1=CC=C2OCOC2=C1","InChI":"InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3","InChIKey":"PVXVWWANJIWJOO-UHFFFAOYSA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"54814-64-1","Substance Name":"6-Pentyl-5,6-dihydro-2H-pyran-2-one","IUPAC Name":"6-Pentyl-5,6-dihydro-2H-pyran-2-one","Molecular Formula":"C10H16O2","SMILES":"CCCCCC1CC=CC(=O)O1","InChI":"InChI=1/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3","InChIKey":"NEDIAPMWNCQWNW-UHFFFAOYSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"NOCAS_1017265","Substance Name":"Isoleukotoxin","IUPAC Name":"(9Z)-11-(3-Pentyloxiran-2-yl)undec-9-enoic acid","Molecular Formula":"C18H32O3","SMILES":"CCCCCC1OC1C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","InChIKey":"CCPPLLJZDQAOHD-FLIBITNWSA-N","Average Mass":296.451,"Monoisotopic Mass":296.23514}
{"CAS":"120-73-0","Substance Name":"Purine","IUPAC Name":"9H-Purine","Molecular Formula":"C5H4N4","SMILES":"N1C=NC2=CN=CN=C12","InChI":"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","InChIKey":"KDCGOANMDULRCW-UHFFFAOYSA-N","Average Mass":120.115,"Monoisotopic Mass":120.0436}
{"CAS":"NOCAS_1018241","Substance Name":"BU-48","IUPAC Name":"(1R,4aS,9aR,10R,10aR,11S,14aR,14bS)-2-(Cyclopropylmethyl)-10-methoxy-1,2,3,4,9a,10,10a,11,12,13,14,14a-dodecahydro-10,14b-etheno-1,5-methano[1]benzofuro[3,2-e]benzo[h]isoquinoline-8,11-diol","Molecular Formula":"C27H33NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@H](C4)[C@]11C=C[C@@]2(OC)[C@@]2([H])[C@@H](O)CCC[C@@]12[H]","InChI":"InChI=1S/C27H33NO4/c1-31-27-10-9-25(17-3-2-4-18(29)22(17)27)20-13-16-7-8-19(30)23-21(16)26(25,24(27)32-23)11-12-28(20)14-15-5-6-15/h7-10,15,17-18,20,22,24,29-30H,2-6,11-14H2,1H3/t17-,18+,20-,22-,24-,25-,26+,27-/m1/s1","InChIKey":"LMFRYUPWVALVRA-QDFTYCMYSA-N","Average Mass":435.564,"Monoisotopic Mass":435.24096}
{"CAS":"7440-53-1","Substance Name":"Europium","IUPAC Name":"Europium","Molecular Formula":"Eu","SMILES":"[Eu]","InChI":"InChI=1S/Eu","InChIKey":"OGPBJKLSAFTDLK-UHFFFAOYSA-N","Average Mass":151.964,"Monoisotopic Mass":152.92124}
{"CAS":"915190-84-0","Substance Name":"Aurantiomide B","Molecular Formula":"C18H22N4O4","SMILES":"CC(C)C[C@]1(O)NC(=O)[C@H](CCC(N)=O)N2C(=O)C3=C(C=CC=C3)N=C12","InChI":"InChI=1S/C18H22N4O4/c1-10(2)9-18(26)17-20-12-6-4-3-5-11(12)16(25)22(17)13(15(24)21-18)7-8-14(19)23/h3-6,10,13,26H,7-9H2,1-2H3,(H2,19,23)(H,21,24)/t13-,18+/m0/s1","InChIKey":"VZHFOIYILDANRZ-SCLBCKFNSA-N","Average Mass":358.398,"Monoisotopic Mass":358.16411}
{"CAS":"1937-54-8","Substance Name":"Solanone","Molecular Formula":"C13H22O","SMILES":"CC(C)[C@H](CCC(C)=O)\\C=C\\C(C)=C","InChI":"InChI=1/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/s2","InChIKey":"PQDRXUSSKFWCFA-LXUYPKMXNA-N","Average Mass":194.318,"Monoisotopic Mass":194.16707}
{"CAS":"87-51-4","Substance Name":"Indole-3-acetic acid","IUPAC Name":"(1H-Indol-3-yl)acetic acid","Molecular Formula":"C10H9NO2","SMILES":"OC(=O)CC1=CNC2=C1C=CC=C2","InChI":"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)","InChIKey":"SEOVTRFCIGRIMH-UHFFFAOYSA-N","Average Mass":175.187,"Monoisotopic Mass":175.06333}
{"CAS":"912342-23-5","Substance Name":"1-(5-Bromo-4,7-dimethoxy-2,3-dihydro-1H-inden-1-yl)methanamine","IUPAC Name":"1-(5-Bromo-4,7-dimethoxy-2,3-dihydro-1H-inden-1-yl)methanamine","Molecular Formula":"C12H16BrNO2","SMILES":"COC1=C2C(CN)CCC2=C(OC)C(Br)=C1","InChI":"InChI=1/C12H16BrNO2/c1-15-10-5-9(13)12(16-2)8-4-3-7(6-14)11(8)10/h5,7H,3-4,6,14H2,1-2H3","InChIKey":"HCLPGYNQMVSQIM-UHFFFAOYSA-N","Average Mass":286.169,"Monoisotopic Mass":285.03644}
{"CAS":"72035-36-0","Substance Name":"1-Ethyl-2,4-dimethyl-8-sulfanyl-7,9-diazaspiro(4.5)decane-6,10-dione","Molecular Formula":"C12H20N2O2S","SMILES":"CCC1C(C)CC(C)C11C(=O)NC(S)NC1=O","InChI":"InChI=1/C12H20N2O2S/c1-4-8-6(2)5-7(3)12(8)9(15)13-11(17)14-10(12)16/h6-8,11,17H,4-5H2,1-3H3,(H,13,15)(H,14,16)","InChIKey":"MBSDENFZBBIVCM-UHFFFAOYNA-N","Average Mass":256.36,"Monoisotopic Mass":256.12455}
{"CAS":"12653-56-4","Substance Name":"Cobalt sulfide"}
{"CAS":"439087-18-0","Substance Name":"Elobixibat","IUPAC Name":"N-[(2R)-2-(2-{[3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-1lambda~6~,5-benzothiazepin-8-yl]oxy}acetamido)-2-phenylacetyl]glycine","Molecular Formula":"C36H45N3O7S2","SMILES":"CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N[C@@H](C(=O)NCC(O)=O)C3=CC=CC=C3)C=C2S(=O)(=O)C1","InChI":"InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1","InChIKey":"XFLQIRAKKLNXRQ-UUWRZZSWSA-N","Average Mass":695.89,"Monoisotopic Mass":695.26989}
{"CAS":"50264-69-2","Substance Name":"1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylic acid","IUPAC Name":"1-[(2,4-Dichlorophenyl)methyl]-1H-indazole-3-carboxylic acid","Molecular Formula":"C15H10Cl2N2O2","SMILES":"OC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=C1C=CC=C2","InChI":"InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)","InChIKey":"WDRYRZXSPDWGEB-UHFFFAOYSA-N","Average Mass":321.16,"Monoisotopic Mass":320.01193}
{"CAS":"86-43-1","Substance Name":"Propoxycaine","IUPAC Name":"2-(Diethylamino)ethyl 4-amino-2-propoxybenzoate","Molecular Formula":"C16H26N2O3","SMILES":"CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC","InChI":"InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3","InChIKey":"CAJIGINSTLKQMM-UHFFFAOYSA-N","Average Mass":294.395,"Monoisotopic Mass":294.19434}
{"CAS":"13825-90-6","Substance Name":"Silicon dihydride","IUPAC Name":"Silylidene","Molecular Formula":"H2Si","InChI":"InChI=1S/H2Si/h1H2","InChIKey":"XMIJDTGORVPYLW-UHFFFAOYSA-N","Average Mass":30.101,"Monoisotopic Mass":29.99258}
{"CAS":"485391-74-0","Substance Name":"Micardis HCT","IUPAC Name":"4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzimidazol]-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid--6-chloro-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide (1/1)","Molecular Formula":"C40H38ClN7O6S2","SMILES":"NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl.CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O","InChI":"InChI=1S/C33H30N4O2.C7H8ClN3O4S2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);1-2,10-11H,3H2,(H2,9,12,13)","InChIKey":"OZCVMXDGSSXWFT-UHFFFAOYSA-N","Average Mass":812.36,"Monoisotopic Mass":811.20135}
{"CAS":"69558-55-0","Substance Name":"Thymopentin","IUPAC Name":"L-Arginyl-L-lysyl-L-alpha-aspartyl-L-valyl-L-tyrosine","Molecular Formula":"C30H49N9O9","SMILES":"CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1","InChIKey":"PSWFFKRAVBDQEG-YGQNSOCVSA-N","Average Mass":679.776,"Monoisotopic Mass":679.36532}
{"CAS":"131-57-7","Substance Name":"2-Hydroxy-4-methoxybenzophenone","IUPAC Name":"(2-Hydroxy-4-methoxyphenyl)(phenyl)methanone","Molecular Formula":"C14H12O3","SMILES":"COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1","InChI":"InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","InChIKey":"DXGLGDHPHMLXJC-UHFFFAOYSA-N","Average Mass":228.247,"Monoisotopic Mass":228.07864}
{"CAS":"106-93-4","Substance Name":"1,2-Dibromoethane","IUPAC Name":"1,2-Dibromoethane","Molecular Formula":"C2H4Br2","SMILES":"BrCCBr","InChI":"InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2","InChIKey":"PAAZPARNPHGIKF-UHFFFAOYSA-N","Average Mass":187.862,"Monoisotopic Mass":185.86798}
{"CAS":"52214-84-3","Substance Name":"Ciprofibrate","IUPAC Name":"2-[4-(2,2-Dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid","Molecular Formula":"C13H14Cl2O3","SMILES":"CC(C)(OC1=CC=C(C=C1)C1CC1(Cl)Cl)C(O)=O","InChI":"InChI=1/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)","InChIKey":"KPSRODZRAIWAKH-UHFFFAOYSA-N","Average Mass":289.15,"Monoisotopic Mass":288.032}
{"CAS":"85166-31-0","Substance Name":"Inositol 1,4,5-trisphosphate","IUPAC Name":"(1R,2R,3S,4R,5R,6S)-3,5,6-Trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]","Molecular Formula":"C6H15O15P3","SMILES":"O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O","InChI":"InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1","InChIKey":"MMWCIQZXVOZEGG-XJTPDSDZSA-N","Average Mass":420.092,"Monoisotopic Mass":419.96238}
{"CAS":"13364-32-4","Substance Name":"Clobenzorex","IUPAC Name":"N-[(2-Chlorophenyl)methyl]-1-phenylpropan-2-amine","Molecular Formula":"C16H18ClN","SMILES":"CC(CC1=CC=CC=C1)NCC1=CC=CC=C1Cl","InChI":"InChI=1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3","InChIKey":"LRXXRIXDSAEIOR-UHFFFAOYSA-N","Average Mass":259.78,"Monoisotopic Mass":259.11278}
{"CAS":"98570-83-3","Substance Name":"Benzenepentanoic acid, beta,3,4-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (betaS)-","IUPAC Name":"(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate","Molecular Formula":"C26H26O10","SMILES":"O[C@@H](CCC1=CC(O)=C(O)C=C1)CC(=O)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C26H26O10/c27-15(4-1-13-2-5-18(29)21(32)7-13)11-25(34)35-24-12-17-20(31)9-16(28)10-23(17)36-26(24)14-3-6-19(30)22(33)8-14/h2-3,5-10,15,24,26-33H,1,4,11-12H2/t15-,24-,26+/m0/s1","InChIKey":"FKDRTLFRRHQTGU-TYFWRAIDSA-N","Average Mass":498.484,"Monoisotopic Mass":498.1526}
{"CAS":"289-77-0","Substance Name":"Silabenzene","IUPAC Name":"Siline","Molecular Formula":"C5H6Si","SMILES":"[H][Si]1=CC=CC=C1","InChI":"InChI=1S/C5H6Si/c1-2-4-6-5-3-1/h1-6H","InChIKey":"YJHHPIHPAJYNFT-UHFFFAOYSA-N","Average Mass":94.188,"Monoisotopic Mass":94.02388}
{"CAS":"70-10-0","Substance Name":"Ticlatone","IUPAC Name":"6-Chloro-1,2-benzothiazol-3(2H)-one","Molecular Formula":"C7H4ClNOS","SMILES":"ClC1=CC2=C(C=C1)C(=O)NS2","InChI":"InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)","InChIKey":"POPOYOKQQAEISW-UHFFFAOYSA-N","Average Mass":185.63,"Monoisotopic Mass":184.97021}
{"CAS":"29806-73-3","Substance Name":"2-Ethylhexyl hexadecanoate","IUPAC Name":"2-Ethylhexyl hexadecanoate","Molecular Formula":"C24H48O2","SMILES":"CCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC","InChI":"InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-22-23(6-3)20-8-5-2/h23H,4-22H2,1-3H3","InChIKey":"SFAAOBGYWOUHLU-UHFFFAOYSA-N","Average Mass":368.646,"Monoisotopic Mass":368.36543}
{"CAS":"2218-68-0","Substance Name":"Chloral betaine [USAN:NF]","IUPAC Name":"(Trimethylazaniumyl)acetate--2,2,2-trichloroethane-1,1-diol (1/1)","Molecular Formula":"C7H14Cl3NO4","SMILES":"OC(O)C(Cl)(Cl)Cl.C[N+](C)(C)CC([O-])=O","InChI":"InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H","InChIKey":"ONAOIDNSINNZOA-UHFFFAOYSA-N","Average Mass":282.54,"Monoisotopic Mass":280.99884}
{"CAS":"72496-41-4","Substance Name":"Pirarubicin","IUPAC Name":"(1S,3S)-3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-4-O-[(2R)-oxan-2-yl]-alpha-L-lyxo-hexopyranoside","Molecular Formula":"C32H37NO12","SMILES":"[H][C@]1(CCCCO1)O[C@H]1[C@@H](N)C[C@]([H])(O[C@H]2C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC=C2OC)C4=O)C(=O)CO)O[C@H]1C","InChI":"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1","InChIKey":"KMSKQZKKOZQFFG-YXRRJAAWSA-N","Average Mass":627.643,"Monoisotopic Mass":627.23158}
{"CAS":"53-33-8","Substance Name":"Paramethasone","IUPAC Name":"6alpha-Fluoro-11,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H29FO5","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","InChI":"InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1","InChIKey":"MKPDWECBUAZOHP-AFYJWTTESA-N","Average Mass":392.467,"Monoisotopic Mass":392.1999}
{"CAS":"3818-50-6","Substance Name":"Bephenium hydroxynaphthoate","IUPAC Name":"N-Benzyl-N,N-dimethyl-2-phenoxyethan-1-aminium 3-hydroxynaphthalene-2-carboxylate","Molecular Formula":"C28H29NO4","SMILES":"OC1=CC2=CC=CC=C2C=C1C([O-])=O.C[N+](C)(CCOC1=CC=CC=C1)CC1=CC=CC=C1","InChI":"InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1","InChIKey":"PMPQCPQAHTXCDK-UHFFFAOYSA-M","Average Mass":443.543,"Monoisotopic Mass":443.20966}
{"CAS":"6873-13-8","Substance Name":"Phellodendrine","IUPAC Name":"(7S,13aS)-2,11-Dihydroxy-3,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-7-ium","Molecular Formula":"C20H24NO4","SMILES":"COC1=C(O)C=C2C[C@H]3C4=CC(O)=C(OC)C=C4CC[N@@+]3(C)CC2=C1","InChI":"InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1","InChIKey":"RBBVPNQTBKHOEQ-KKSFZXQISA-O","Average Mass":342.414,"Monoisotopic Mass":342.16998}
{"CAS":"4378-06-7","Substance Name":"Butanoyl dihydrogen phosphate","IUPAC Name":"Butanoyl dihydrogen phosphate","Molecular Formula":"C4H9O5P","SMILES":"CCCC(=O)OP(O)(O)=O","InChI":"InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)","InChIKey":"JSHMCUNOMIZJDJ-UHFFFAOYSA-N","Average Mass":168.085,"Monoisotopic Mass":168.01876}
{"CAS":"633698-99-4","Substance Name":"Safotibant","IUPAC Name":"N-{[4-(4,5-Dihydro-1H-imidazol-2-yl)phenyl]methyl}-2-{2-[(4-methoxy-2,6-dimethylbenzene-1-sulfonyl)(methyl)amino]ethoxy}-N-methylacetamide","Molecular Formula":"C25H34N4O5S","SMILES":"COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)CC1=CC=C(C=C1)C1=NCCN1","InChI":"InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)","InChIKey":"AMTQCENHQIDBHQ-UHFFFAOYSA-N","Average Mass":502.63,"Monoisotopic Mass":502.22499}
{"CAS":"13450-88-9","Substance Name":"Gallium bromide (GaBr3)","IUPAC Name":"Gallium tribromide","Molecular Formula":"Br3Ga","SMILES":"Br[Ga](Br)Br","InChI":"InChI=1S/3BrH.Ga/h3*1H;/q;;;+3/p-3","InChIKey":"SRVXDMYFQIODQI-UHFFFAOYSA-K","Average Mass":309.435,"Monoisotopic Mass":305.68059}
{"CAS":"96556-05-7","Substance Name":"1,4,7-Trimethyl-1,4,7-triazacyclononane","IUPAC Name":"1,4,7-Trimethyl-1,4,7-triazonane","Molecular Formula":"C9H21N3","SMILES":"CN1CCN(C)CCN(C)CC1","InChI":"InChI=1S/C9H21N3/c1-10-4-6-11(2)8-9-12(3)7-5-10/h4-9H2,1-3H3","InChIKey":"WLDGDTPNAKWAIR-UHFFFAOYSA-N","Average Mass":171.288,"Monoisotopic Mass":171.17355}
{"CAS":"856190-47-1","Substance Name":"Sulfoaildenafil","IUPAC Name":"5-{5-[(3R,5S)-3,5-Dimethylpiperazine-1-sulfonyl]-2-ethoxyphenyl}-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidine-7-thione","Molecular Formula":"C23H32N6O3S2","SMILES":"CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1","InChI":"InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+","InChIKey":"SCLUKEPFXXPARW-GASCZTMLSA-N","Average Mass":504.67,"Monoisotopic Mass":504.19773}
{"CAS":"478243-09-3","Substance Name":"1-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)-1-propanone","Molecular Formula":"C14H19NO2","SMILES":"COC1=CC=C(C=C1)C(=O)C(C)N1CCCC1","InChI":"InChI=1/C14H19NO2/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3","InChIKey":"QJWOQBGBEFNYKB-UHFFFAOYNA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"371163-96-1","Substance Name":"Epicocconone","Molecular Formula":"C23H22O7","SMILES":"C\\C=C\\C=C\\C=C\\C(=O)\\C=C(/O)C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O","InChI":"InChI=1/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3/b4-3+,6-5+,8-7+,19-11-/t16-,23-/s2","InChIKey":"JKMBMIMLVFMXRW-LVKOGPTINA-N","Average Mass":410.422,"Monoisotopic Mass":410.13655}
{"CAS":"1071-93-8","Substance Name":"Hexanedihydrazide","IUPAC Name":"Hexanedihydrazide","Molecular Formula":"C6H14N4O2","SMILES":"NNC(=O)CCCCC(=O)NN","InChI":"InChI=1S/C6H14N4O2/c7-9-5(11)3-1-2-4-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12)","InChIKey":"IBVAQQYNSHJXBV-UHFFFAOYSA-N","Average Mass":174.204,"Monoisotopic Mass":174.11168}
{"CAS":"2210-77-7","Substance Name":"Pyrrocaine","IUPAC Name":"N-(2,6-Dimethylphenyl)-2-(pyrrolidin-1-yl)acetamide","Molecular Formula":"C14H20N2O","SMILES":"CC1=CC=CC(C)=C1NC(=O)CN1CCCC1","InChI":"InChI=1S/C14H20N2O/c1-11-6-5-7-12(2)14(11)15-13(17)10-16-8-3-4-9-16/h5-7H,3-4,8-10H2,1-2H3,(H,15,17)","InChIKey":"OYCGKECKIVYHTN-UHFFFAOYSA-N","Average Mass":232.327,"Monoisotopic Mass":232.15756}
{"CAS":"5527-71-9","Substance Name":"Methylclonazepam","IUPAC Name":"5-(2-Chlorophenyl)-1-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H12ClN3O3","SMILES":"CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C16H12ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3","InChIKey":"AZVBJJDUDXZLTM-UHFFFAOYSA-N","Average Mass":329.74,"Monoisotopic Mass":329.05672}
{"CAS":"2526-64-9","Substance Name":"Dichlorotriphenylphosphorane","IUPAC Name":"Dichloro(triphenyl)-lambda~5~-phosphane","Molecular Formula":"C18H15Cl2P","SMILES":"ClP(Cl)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15Cl2P/c19-21(20,16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"ASWXNYNXAOQCCD-UHFFFAOYSA-N","Average Mass":333.19,"Monoisotopic Mass":332.02884}
{"CAS":"202409-33-4","Substance Name":"Etoricoxib","IUPAC Name":"5-Chloro-3-[4-(methanesulfonyl)phenyl]-6'-methyl-2,3'-bipyridine","Molecular Formula":"C18H15ClN2O2S","SMILES":"CC1=NC=C(C=C1)C1=NC=C(Cl)C=C1C1=CC=C(C=C1)S(C)(=O)=O","InChI":"InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3","InChIKey":"MNJVRJDLRVPLFE-UHFFFAOYSA-N","Average Mass":358.84,"Monoisotopic Mass":358.05428}
{"CAS":"157-26-6","Substance Name":"Dioxirane","IUPAC Name":"Dioxirane","Molecular Formula":"CH2O2","SMILES":"C1OO1","InChI":"InChI=1S/CH2O2/c1-2-3-1/h1H2","InChIKey":"ASQQEOXYFGEFKQ-UHFFFAOYSA-N","Average Mass":46.025,"Monoisotopic Mass":46.00548}
{"CAS":"17000-78-1","Substance Name":"(7alpha)-7-Methylestr-4-ene-3,17-dione","IUPAC Name":"7alpha-Methylestr-4-ene-3,17-dione","Molecular Formula":"C19H26O2","SMILES":"[H][C@]12[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]1[C@H]1CCC(=O)C=C1C[C@H]2C","InChI":"InChI=1S/C19H26O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-16,18H,3-9H2,1-2H3/t11-,14+,15-,16+,18-,19+/m1/s1","InChIKey":"IHFREKJAIFEZMQ-ARTWWJDJSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"545-47-1","Substance Name":"Lupeol","Molecular Formula":"C30H50O","SMILES":"[H][C@]12[C@@H](CC[C@]1(C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C","InChI":"InChI=1/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/s2","InChIKey":"MQYXUWHLBZFQQO-ZAEXXZHRNA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"64670-94-6","Substance Name":"Diosmetinidin chloride","IUPAC Name":"5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-benzopyran-1-ium chloride","Molecular Formula":"C16H13ClO5","SMILES":"[Cl-].COC1=C(O)C=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1","InChI":"InChI=1S/C16H12O5.ClH/c1-20-15-4-2-9(6-13(15)19)14-5-3-11-12(18)7-10(17)8-16(11)21-14;/h2-8H,1H3,(H2-,17,18,19);1H","InChIKey":"OXTYCUBGMFGOAX-UHFFFAOYSA-N","Average Mass":320.73,"Monoisotopic Mass":320.04515}
{"CAS":"60-49-1","Substance Name":"Tridihexethyl","IUPAC Name":"3-Cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium","Molecular Formula":"C21H36NO","SMILES":"CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1","InChIKey":"NPRHVSBSZMAEIN-UHFFFAOYSA-N","Average Mass":318.524,"Monoisotopic Mass":318.27914}
{"CAS":"25637-99-4","Substance Name":"Hexabromocyclododecane","Molecular Formula":"C12H18Br6","SMILES":"Br*.Br*.Br*.Br*.Br*.BrC1CCCCCCCCCCC1 |lp:0:3,2:3,4:3,6:3,8:3,10:3,m:1:22.21.11.17.18.19.20,3:22.21.11.12.13.15.14.16.17.18.19.20,5:22.21.11.12.13.15.14.16.17.18.19.20,7:22.21.11.12.13.15.14.16.17.18.19.20,9:22.21.11.12.13.15.14.16.17.18.19.20|","Average Mass":641.7,"Monoisotopic Mass":635.65088}
{"CAS":"12063-19-3","Substance Name":"Iron zinc oxide (Fe2ZnO4)","Molecular Formula":"Fe2O4Zn","SMILES":"[O--].[O--].[O--].[O--].[Fe+3].[Fe+3].[Zn++]","InChI":"InChI=1S/2Fe.4O.Zn/q2*+3;4*-2;+2","InChIKey":"CPYIZQLXMGRKSW-UHFFFAOYSA-N","Average Mass":241.07,"Monoisotopic Mass":239.77867}
{"CAS":"45127-11-5","Substance Name":"2,2'-Dithiodiethanesulfonic acid","IUPAC Name":"2,2'-Disulfanediyldi(ethane-1-sulfonic acid)","Molecular Formula":"C4H10O6S4","SMILES":"OS(=O)(=O)CCSSCCS(O)(=O)=O","InChI":"InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)","InChIKey":"BYUKOOOZTSTOOH-UHFFFAOYSA-N","Average Mass":282.36,"Monoisotopic Mass":281.93602}
{"CAS":"51-73-0","Substance Name":"Tremorine","IUPAC Name":"1,1'-(But-2-yne-1,4-diyl)dipyrrolidine","Molecular Formula":"C12H20N2","SMILES":"C(C#CCN1CCCC1)N1CCCC1","InChI":"InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h1-4,7-12H2","InChIKey":"JSUAJTLKVREZHV-UHFFFAOYSA-N","Average Mass":192.306,"Monoisotopic Mass":192.16265}
{"CAS":"7446-18-6","Substance Name":"Thallium (I) sulfate","IUPAC Name":"Dithallium(1+) sulfate","Molecular Formula":"O4STl2","SMILES":"[Tl+].[Tl+].[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S.2Tl/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;2*+1/p-2","InChIKey":"YTQVHRVITVLIRD-UHFFFAOYSA-L","Average Mass":504.82,"Monoisotopic Mass":505.90059}
{"CAS":"135463-81-9","Substance Name":"Coluracetam","IUPAC Name":"N-(2,3-Dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl)-2-(2-oxopyrrolidin-1-yl)acetamide","Molecular Formula":"C19H23N3O3","SMILES":"CC1=C(C)C2=C(NC(=O)CN3CCCC3=O)C3=C(CCCC3)N=C2O1","InChI":"InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)","InChIKey":"PSPGQHXMUKWNDI-UHFFFAOYSA-N","Average Mass":341.411,"Monoisotopic Mass":341.17394}
{"CAS":"12084-29-6","Substance Name":"Barium acetylacetonate","Molecular Formula":"C10H14BaO4","SMILES":"[Ba++].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/2C5H7O2.Ba/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2","InChIKey":"PCCXJFCCJLNBDF-UHFFFAOYSA-N","Average Mass":335.545,"Monoisotopic Mass":335.99446}
{"CAS":"359844-69-2","Substance Name":"Phomoxanthone A","Molecular Formula":"C38H38O16","SMILES":"C[C@@H]1CC(O)=C2C(=O)C3=C(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)C(=CC=C3O)C1=C2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)C2=C(O)C=C1","InChI":"InChI=1S/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1","InChIKey":"OHHXJWHRQGZQJM-ACMZUNAXSA-N","Average Mass":750.706,"Monoisotopic Mass":750.21599}
{"CAS":"7722-88-5","Substance Name":"Tetrasodium pyrophosphate","IUPAC Name":"Tetrasodium diphosphate","Molecular Formula":"Na4O7P2","SMILES":"[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O","InChI":"InChI=1S/4Na.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4","InChIKey":"FQENQNTWSFEDLI-UHFFFAOYSA-J","Average Mass":265.9,"Monoisotopic Mass":265.871}
{"CAS":"376348-65-1","Substance Name":"Maraviroc","IUPAC Name":"4,4-Difluoro-N-[(1S)-3-{(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-phenylpropyl]cyclohexane-1-carboxamide","Molecular Formula":"C29H41F2N5O","SMILES":"CC(C)C1=NN=C(C)N1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25+,26-/m0/s1","InChIKey":"GSNHKUDZZFZSJB-QUMGSSFMSA-N","Average Mass":513.678,"Monoisotopic Mass":513.32792}
{"CAS":"82691-33-6","Substance Name":"Iofetamine","IUPAC Name":"1-(4-Iodophenyl)-N-(propan-2-yl)propan-2-amine","Molecular Formula":"C12H18IN","SMILES":"CC(C)NC(C)CC1=CC=C(I)C=C1","InChI":"InChI=1/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3","InChIKey":"ISEHJSHTIVKELA-UHFFFAOYSA-N","Average Mass":303.187,"Monoisotopic Mass":303.04839}
{"CAS":"66960-34-7","Substance Name":"Metkefamide","IUPAC Name":"(2S)-N-[N-(2-{[(2R)-2-{[(2S)-2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxyethylidene)-L-phenylalanyl]-2-(methylamino)-4-(methylsulfanyl)butanimidic acid","Molecular Formula":"C29H40N6O6S","SMILES":"[H][C@](N)(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(C)C(O)=NCC(O)=N[C@@]([H])(CC1=CC=CC=C1)C(=O)N=C(O)[C@]([H])(CCSC)NC","InChI":"InChI=1S/C29H40N6O6S/c1-18(33-27(39)22(30)15-20-9-11-21(36)12-10-20)26(38)32-17-25(37)34-24(16-19-7-5-4-6-8-19)29(41)35-28(40)23(31-2)13-14-42-3/h4-12,18,22-24,31,36H,13-17,30H2,1-3H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40,41)/t18-,22+,23+,24+/m1/s1","InChIKey":"SVEWNGAVTOVJOT-JMBSJVKXSA-N","Average Mass":600.74,"Monoisotopic Mass":600.273}
{"CAS":"321-64-2","Substance Name":"Tacrine","IUPAC Name":"1,2,3,4-Tetrahydroacridin-9-amine","Molecular Formula":"C13H14N2","SMILES":"NC1=C2CCCCC2=NC2=C1C=CC=C2","InChI":"InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)","InChIKey":"YLJREFDVOIBQDA-UHFFFAOYSA-N","Average Mass":198.269,"Monoisotopic Mass":198.1157}
{"CAS":"201688-00-8","Substance Name":"Gadofosveset","Molecular Formula":"C33H41Gd2N3O14P","SMILES":"[H+].[H+].[H+].[Gd+3].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)C[C@H](COP([O-])(=O)OC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC([O-])=O)CC([O-])=O","InChI":"InChI=1/C33H44N3O14P.2Gd/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;/q;2*+3/p-3/t26-;;/s2","InChIKey":"ZEWLXJLJALVUNK-UYGPHMHBNA-K","Average Mass":1049.17,"Monoisotopic Mass":1050.07919}
{"CAS":"7789-42-6","Substance Name":"Cadmium bromide","IUPAC Name":"Cadmium dibromide","Molecular Formula":"Br2Cd","SMILES":"[Br-].[Br-].[Cd++]","InChI":"InChI=1S/2BrH.Cd/h2*1H;/q;;+2/p-2","InChIKey":"KPWJBEFBFLRCLH-UHFFFAOYSA-L","Average Mass":272.222,"Monoisotopic Mass":271.74004}
{"CAS":"751-38-2","Substance Name":"Naphthalene, 1,2,3,4-tetraphenyl-","IUPAC Name":"1,2,3,4-Tetraphenylnaphthalene","Molecular Formula":"C34H24","SMILES":"C1=CC=C(C=C1)C1=C(C2=CC=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C34H24/c1-5-15-25(16-6-1)31-29-23-13-14-24-30(29)32(26-17-7-2-8-18-26)34(28-21-11-4-12-22-28)33(31)27-19-9-3-10-20-27/h1-24H","InChIKey":"UCTTYTFENYGAPP-UHFFFAOYSA-N","Average Mass":432.566,"Monoisotopic Mass":432.1878}
{"CAS":"1184-64-1","Substance Name":"Copper(II) carbonate","IUPAC Name":"Copper(2+) carbonate","Molecular Formula":"CCuO3","SMILES":"[Cu++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Cu/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"GEZOTWYUIKXWOA-UHFFFAOYSA-L","Average Mass":123.554,"Monoisotopic Mass":122.91434}
{"CAS":"76-13-1","Substance Name":"1,1,2-Trichloro-1,2,2-trifluoroethane","IUPAC Name":"1,1,2-Trichloro-1,2,2-trifluoroethane","Molecular Formula":"C2Cl3F3","SMILES":"FC(F)(Cl)C(F)(Cl)Cl","InChI":"InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8","InChIKey":"AJDIZQLSFPQPEY-UHFFFAOYSA-N","Average Mass":187.37,"Monoisotopic Mass":185.90177}
{"CAS":"NOCAS_1336213","Substance Name":"Indium trihydride (InH3)"}
{"CAS":"141902-24-1","Substance Name":"Acarviosine","IUPAC Name":"Methyl 4,6-dideoxy-4-{[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranoside","Molecular Formula":"C14H25NO8","SMILES":"CO[C@H]1O[C@H](C)[C@@H](N[C@@H]2C=C(CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7-,8-,9+,10-,11+,12-,13-,14+/m1/s1","InChIKey":"KFHKERRGDZTZQJ-HHHVGSORSA-N","Average Mass":335.353,"Monoisotopic Mass":335.15802}
{"CAS":"22255-40-9","Substance Name":"1-(Hexopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid","IUPAC Name":"(1S,4aS,6S,7R,7aS)-1-(beta-D-Glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid","Molecular Formula":"C16H24O10","SMILES":"[H][C@]1(O)C[C@]2([H])C(=CO[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]2([H])[C@@]1([H])C)C(O)=O","InChI":"InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1","InChIKey":"JNNGEAWILNVFFD-CDJYTOATSA-N","Average Mass":376.358,"Monoisotopic Mass":376.13695}
{"CAS":"139-02-6","Substance Name":"Sodium phenolate","IUPAC Name":"Sodium phenoxide","Molecular Formula":"C6H5NaO","SMILES":"[Na+].[O-]C1=CC=CC=C1","InChI":"InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1","InChIKey":"NESLWCLHZZISNB-UHFFFAOYSA-M","Average Mass":116.095,"Monoisotopic Mass":116.02381}
{"CAS":"146436-22-8","Substance Name":"Terpestacin","IUPAC Name":"(3aR,5Z,7S,10Z,14Z,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxypropan-2-yl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one","Molecular Formula":"C25H38O4","SMILES":"[H][C@]12C\\C=C(C)/[C@@H](O)CC\\C(C)=C/CC\\C(C)=C/C[C@]1(C)C(=O)C(O)=C2[C@H](C)CO","InChI":"InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7-,17-13-,18-10-/t19-,20-,21+,25+/m1/s1","InChIKey":"UTGBBPSEQPITLF-QMDQJFAJSA-N","Average Mass":402.575,"Monoisotopic Mass":402.27701}
{"CAS":"16112-96-2","Substance Name":"2-(1-Aminopropyl)-2,3-dihydro-1H-inden-2-ol","IUPAC Name":"2-(1-Aminopropyl)-2,3-dihydro-1H-inden-2-ol","Molecular Formula":"C12H17NO","SMILES":"CCC(N)C1(O)CC2=CC=CC=C2C1","InChI":"InChI=1S/C12H17NO/c1-2-11(13)12(14)7-9-5-3-4-6-10(9)8-12/h3-6,11,14H,2,7-8,13H2,1H3","InChIKey":"QTZFSVVIXMRRLW-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"480-64-8","Substance Name":"o-Orsellinic acid","IUPAC Name":"2,4-Dihydroxy-6-methylbenzoic acid","Molecular Formula":"C8H8O4","SMILES":"CC1=CC(O)=CC(O)=C1C(O)=O","InChI":"InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)","InChIKey":"AMKYESDOVDKZKV-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"209394-27-4","Substance Name":"Ladostigil","Molecular Formula":"C16H20N2O2","SMILES":"CCN(C)C(=O)OC1=CC2=C(CC[C@H]2NCC#C)C=C1","InChI":"InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1","InChIKey":"LHXOCOHMBFOVJS-OAHLLOKOSA-N","Average Mass":272.348,"Monoisotopic Mass":272.15248}
{"CAS":"31083-74-6","Substance Name":"Rubidium sulfide","Molecular Formula":"Rb2S","SMILES":"[S--].[Rb+].[Rb+]","InChI":"InChI=1S/2Rb.S/q2*+1;-2","InChIKey":"AHKSSQDILPRNLA-UHFFFAOYSA-N","Average Mass":203,"Monoisotopic Mass":201.79565}
{"CAS":"14866-68-3","Substance Name":"Chlorate","IUPAC Name":"Chlorate","Molecular Formula":"ClO3","SMILES":"[O-][Cl](=O)=O","InChI":"InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1","InChIKey":"XTEGARKTQYYJKE-UHFFFAOYSA-M","Average Mass":83.45,"Monoisotopic Mass":82.95414}
{"CAS":"7803-58-9","Substance Name":"Sulfamide","IUPAC Name":"Sulfuric diamide","Molecular Formula":"H4N2O2S","SMILES":"NS(N)(=O)=O","InChI":"InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)","InChIKey":"NVBFHJWHLNUMCV-UHFFFAOYSA-N","Average Mass":96.1,"Monoisotopic Mass":95.99935}
{"CAS":"167221-71-8","Substance Name":"Clevidipine","IUPAC Name":"(Butanoyloxy)methyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C21H23Cl2NO6","SMILES":"CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC","InChI":"InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3","InChIKey":"KPBZROQVTHLCDU-UHFFFAOYSA-N","Average Mass":456.32,"Monoisotopic Mass":455.09024}
{"CAS":"16457-30-0","Substance Name":"Pentacarbonylhydridorhenium","Molecular Formula":"C5HO5Re","SMILES":"[H-][Re+](C#[O])(C#[O])(C#[O])(C#[O])C#[O]","InChI":"InChI=1S/5CO.Re.H/c5*1-2;;","InChIKey":"CNPMTNYPOCHKNC-UHFFFAOYSA-N","Average Mass":327.265,"Monoisotopic Mass":327.93815}
{"CAS":"101975-10-4","Substance Name":"Zardaverine","IUPAC Name":"6-[4-(Difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one","Molecular Formula":"C12H10F2N2O3","SMILES":"COC1=CC(=CC=C1OC(F)F)C1=NNC(=O)C=C1","InChI":"InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)","InChIKey":"HJMQDJPMQIHLPB-UHFFFAOYSA-N","Average Mass":268.22,"Monoisotopic Mass":268.06595}
{"CAS":"53716-82-8","Substance Name":"(1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one","IUPAC Name":"(1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one","Molecular Formula":"C6H8O3","SMILES":"[H][C@]12CO[C@]([H])(O1)C(=O)CC2","InChI":"InChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h4,6H,1-3H2/t4-,6+/m0/s1","InChIKey":"WHIRALQRTSITMI-UJURSFKZSA-N","Average Mass":128.127,"Monoisotopic Mass":128.04734}
{"CAS":"118-08-1","Substance Name":"Hydrastine","IUPAC Name":"(3S)-6,7-Dimethoxy-3-[(5R)-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one","Molecular Formula":"C21H21NO6","SMILES":"[H][C@@]1(OC(=O)C2=C1C=CC(OC)=C2OC)[C@]1([H])N(C)CCC2=C1C=C1OCOC1=C2","InChI":"InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1","InChIKey":"JZUTXVTYJDCMDU-MOPGFXCFSA-N","Average Mass":383.4,"Monoisotopic Mass":383.13689}
{"CAS":"3598-26-3","Substance Name":"4-[(1E)-3-Hydroxy-1-propen-1-yl]-1,2-benzenediol","Molecular Formula":"C9H10O3","SMILES":"OC\\C=C\\C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+","InChIKey":"ZCKDCRKBURQZPT-OWOJBTEDSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"73252-01-4","Substance Name":"4-Phenylazepane","IUPAC Name":"4-Phenylazepane","Molecular Formula":"C12H17N","SMILES":"C1CNCCC(C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H17N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h1-3,5-6,12-13H,4,7-10H2","InChIKey":"AHKQOPMYYACTFC-UHFFFAOYSA-N","Average Mass":175.275,"Monoisotopic Mass":175.1361}
{"CAS":"16949-15-8","Substance Name":"Lithium tetrahydroborate","IUPAC Name":"Lithium tetrahydroborate","Molecular Formula":"BH4Li","SMILES":"[Li+].[BH4-]","InChI":"InChI=1S/BH4.Li/h1H4;/q-1;+1","InChIKey":"UUKMSDRCXNLYOO-UHFFFAOYSA-N","Average Mass":21.78,"Monoisotopic Mass":22.05661}
{"CAS":"23052-81-5","Substance Name":"(2S)-2-Amino-4-phosphonobutanoic acid","IUPAC Name":"(2S)-2-Amino-4-phosphonobutanoic acid","Molecular Formula":"C4H10NO5P","SMILES":"N[C@@H](CCP(O)(O)=O)C(O)=O","InChI":"InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1","InChIKey":"DDOQBQRIEWHWBT-VKHMYHEASA-N","Average Mass":183.1,"Monoisotopic Mass":183.02966}
{"CAS":"91-18-9","Substance Name":"Pteridine","IUPAC Name":"Pteridine","Molecular Formula":"C6H4N4","SMILES":"C1=CN=C2N=CN=CC2=N1","InChI":"InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H","InChIKey":"CPNGPNLZQNNVQM-UHFFFAOYSA-N","Average Mass":132.126,"Monoisotopic Mass":132.0436}
{"CAS":"101626-70-4","Substance Name":"Talipexole","IUPAC Name":"6-(Prop-2-en-1-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-amine","Molecular Formula":"C10H15N3S","SMILES":"NC1=NC2=C(CCN(CC=C)CC2)S1","InChI":"InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)","InChIKey":"DHSSDEDRBUKTQY-UHFFFAOYSA-N","Average Mass":209.31,"Monoisotopic Mass":209.09867}
{"CAS":"347396-82-1","Substance Name":"Ranibizumab"}
{"CAS":"119-93-7","Substance Name":"3,3'-Dimethylbenzidine","IUPAC Name":"3,3'-Dimethyl[1,1'-biphenyl]-4,4'-diamine","Molecular Formula":"C14H16N2","SMILES":"CC1=CC(=CC=C1N)C1=CC=C(N)C(C)=C1","InChI":"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3","InChIKey":"NUIURNJTPRWVAP-UHFFFAOYSA-N","Average Mass":212.296,"Monoisotopic Mass":212.13135}
{"CAS":"2134-76-1","Substance Name":"Dihydropteroate","IUPAC Name":"4-{[(2-Amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid","Molecular Formula":"C14H14N6O3","SMILES":"NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(O)=O)=N2)N1","InChI":"InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)","InChIKey":"WBFYVDCHGVNRBH-UHFFFAOYSA-N","Average Mass":314.305,"Monoisotopic Mass":314.11274}
{"CAS":"646-07-1","Substance Name":"Pentanoic acid, 4-methyl-","IUPAC Name":"4-Methylpentanoic acid","Molecular Formula":"C6H12O2","SMILES":"CC(C)CCC(O)=O","InChI":"InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","InChIKey":"FGKJLKRYENPLQH-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"13401-40-6","Substance Name":"Phaseolin","Molecular Formula":"C20H18O4","SMILES":"[H][C@@]12COC3=CC(O)=CC=C3[C@]1([H])OC1=C2C=CC2=C1C=CC(C)(C)O2","InChI":"InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1","InChIKey":"LWTDZKXXJRRKDG-KXBFYZLASA-N","Average Mass":322.36,"Monoisotopic Mass":322.12051}
{"CAS":"14531-53-4","Substance Name":"Methylium","IUPAC Name":"Methylium","Molecular Formula":"CH3","SMILES":"[CH3+]","InChI":"InChI=1S/CH3/h1H3/q+1","InChIKey":"JUHDUIDUEUEQND-UHFFFAOYSA-N","Average Mass":15.034,"Monoisotopic Mass":15.02293}
{"CAS":"2265-64-7","Substance Name":"Dexamethasone isonicotinate","IUPAC Name":"9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl pyridine-4-carboxylate","Molecular Formula":"C28H32FNO6","SMILES":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C1=CC=NC=C1","InChI":"InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1","InChIKey":"BQTXJHAJMDGOFI-NJLPOHDGSA-N","Average Mass":497.563,"Monoisotopic Mass":497.22137}
{"CAS":"1193-79-9","Substance Name":"5-Methyl-2-furylmethylketone","IUPAC Name":"1-(5-Methylfuran-2-yl)ethan-1-one","Molecular Formula":"C7H8O2","SMILES":"CC(=O)C1=CC=C(C)O1","InChI":"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","InChIKey":"KEFJLCGVTHRGAH-UHFFFAOYSA-N","Average Mass":124.139,"Monoisotopic Mass":124.05243}
{"CAS":"5881-77-6","Substance Name":"1-(4-Chlorophenyl)-2-(1-pyrrolidinyl)-1-pentanone","IUPAC Name":"1-(4-Chlorophenyl)-2-(pyrrolidin-1-yl)pentan-1-one","Molecular Formula":"C15H20ClNO","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C15H20ClNO/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11H2,1H3","InChIKey":"NIGBFBTVONRYQN-UHFFFAOYSA-N","Average Mass":265.78,"Monoisotopic Mass":265.12334}
{"CAS":"69906-85-0","Substance Name":"(+-)-Cyanopindolol","Molecular Formula":"C16H21N3O2","SMILES":"CC(C)(C)NCC(O)COC1=CC=CC2=C1C=C(N2)C#N","InChI":"InChI=1/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3","InChIKey":"QXIUMMLTJVHILT-UHFFFAOYNA-N","Average Mass":287.363,"Monoisotopic Mass":287.16338}
{"CAS":"56-88-2","Substance Name":"S-(2-Amino-2-carboxyethyl)homocysteine","IUPAC Name":"S-[(2R)-2-Amino-2-carboxyethyl]-L-homocysteine","Molecular Formula":"C7H14N2O4S","SMILES":"[H][C@](N)(CCSC[C@]([H])(N)C(O)=O)C(O)=O","InChI":"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1","InChIKey":"ILRYLPWNYFXEMH-WHFBIAKZSA-N","Average Mass":222.26,"Monoisotopic Mass":222.06743}
{"CAS":"50-89-5","Substance Name":"Thymidine","IUPAC Name":"Thymidine","Molecular Formula":"C10H14N2O5","SMILES":"CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O","InChI":"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1","InChIKey":"IQFYYKKMVGJFEH-XLPZGREQSA-N","Average Mass":242.231,"Monoisotopic Mass":242.09027}
{"CAS":"578-07-4","Substance Name":"4-Aminoacridine","IUPAC Name":"Acridin-4-amine","Molecular Formula":"C13H10N2","SMILES":"NC1=CC=CC2=CC3=CC=CC=C3N=C12","InChI":"InChI=1S/C13H10N2/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,14H2","InChIKey":"QWAGALBSTFENEE-UHFFFAOYSA-N","Average Mass":194.237,"Monoisotopic Mass":194.0844}
{"CAS":"5707-55-1","Substance Name":"3,4-Dihydroxyphenylacetaldehyde","IUPAC Name":"(3,4-Dihydroxyphenyl)acetaldehyde","Molecular Formula":"C8H8O3","SMILES":"OC1=C(O)C=C(CC=O)C=C1","InChI":"InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2","InChIKey":"IADQVXRMSNIUEL-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"28956-89-0","Substance Name":"Benzodrocortisone","IUPAC Name":"11beta,21-Dihydroxy-3,20-dioxopregn-4-en-17-yl benzoate","Molecular Formula":"C28H34O6","SMILES":"[H][C@@]12CC[C@](OC(=O)C3=CC=CC=C3)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C28H34O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,14,20-22,24,29,31H,8-13,15-16H2,1-2H3/t20-,21-,22-,24+,26-,27-,28-/m0/s1","InChIKey":"LPEYMYDYPGRLBU-YGZHYJPASA-N","Average Mass":466.574,"Monoisotopic Mass":466.23554}
{"CAS":"1085-12-7","Substance Name":"Heptyl p-hydroxybenzoate","IUPAC Name":"Heptyl 4-hydroxybenzoate","Molecular Formula":"C14H20O3","SMILES":"CCCCCCCOC(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3","InChIKey":"ZTJORNVITHUQJA-UHFFFAOYSA-N","Average Mass":236.311,"Monoisotopic Mass":236.14124}
{"CAS":"27060-91-9","Substance Name":"Flutazolam","IUPAC Name":"10-Chloro-11b-(2-fluorophenyl)-7-(2-hydroxyethyl)-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one","Molecular Formula":"C19H18ClFN2O3","SMILES":"OCCN1C2=CC=C(Cl)C=C2C2(OCCN2CC1=O)C1=CC=CC=C1F","InChI":"InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2","InChIKey":"WMFSSTNVXWNLKI-UHFFFAOYSA-N","Average Mass":376.81,"Monoisotopic Mass":376.099}
{"CAS":"105618-27-7","Substance Name":"7,12-Bis(cyclopropylmethyl)-20-methyl-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol","IUPAC Name":"(4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-7,12-Bis(cyclopropylmethyl)-20-methyl-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carb\nazole-1,8a,10a,18-tetrol","Molecular Formula":"C41H45N3O6","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CC1=C2N(C)C2=C1C[C@@]1(O)[C@@]3([H])CC4=C5C(O[C@]2([H])[C@@]15CCN3CC1CC1)=C(O)C=C4","InChI":"InChI=1S/C41H45N3O6/c1-42-32-24(16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,36(32)49-34)10-12-43(28)18-20-2-3-20)25-17-41(48)29-15-23-7-9-27(46)35-31(23)39(41,37(50-35)33(25)42)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,45-48H,2-5,10-19H2,1H3/t28-,29-,36+,37+,38+,39+,40-,41-/m1/s1","InChIKey":"DKIVQMBUHVYDFC-IWRYZOJTSA-N","Average Mass":675.826,"Monoisotopic Mass":675.33084}
{"CAS":"28772-56-7","Substance Name":"Bromadiolone","IUPAC Name":"3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C30H23BrO4","SMILES":"OC(CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2)C1=CC=C(C=C1)C1=CC=C(Br)C=C1","InChI":"InChI=1/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2","InChIKey":"OWNRRUFOJXFKCU-UHFFFAOYSA-N","Average Mass":527.414,"Monoisotopic Mass":526.07797}
{"CAS":"82855-09-2","Substance Name":"3-Hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)benzeneethanol","IUPAC Name":"5-[(2R)-2-Hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol","Molecular Formula":"C18H22O6","SMILES":"COC1=CC=C(C[C@@H](O)C2=CC(OC)=C(OC)C(OC)=C2)C=C1O","InChI":"InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1","InChIKey":"LGZKGOGODCLQHG-CYBMUJFWSA-N","Average Mass":334.368,"Monoisotopic Mass":334.14164}
{"CAS":"470-42-8","Substance Name":"Marinobufagenin","IUPAC Name":"3beta,5-Dihydroxy-5beta,15beta-14,15-epoxybufa-20,22-dienolide","Molecular Formula":"C24H32O5","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]11O[C@@H]1C[C@@H]2C1=COC(=O)C=C1","InChI":"InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1","InChIKey":"JMNQTHQLNRILMH-OBBGIPBRSA-N","Average Mass":400.515,"Monoisotopic Mass":400.22497}
{"CAS":"166599-76-4","Substance Name":"JWH-198","IUPAC Name":"(4-Methoxynaphthalen-1-yl){1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}methanone","Molecular Formula":"C26H26N2O3","SMILES":"COC1=CC=C(C(=O)C2=CN(CCN3CCOCC3)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3","InChIKey":"QWHSUXWDDKWTOG-UHFFFAOYSA-N","Average Mass":414.505,"Monoisotopic Mass":414.19434}
{"CAS":"475-38-7","Substance Name":"Naphthazarin","IUPAC Name":"5,8-Dihydroxynaphthalene-1,4-dione","Molecular Formula":"C10H6O4","SMILES":"OC1=C2C(=O)C=CC(=O)C2=C(O)C=C1","InChI":"InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H","InChIKey":"RQNVIKXOOKXAJQ-UHFFFAOYSA-N","Average Mass":190.154,"Monoisotopic Mass":190.02661}
{"CAS":"41094-88-6","Substance Name":"Tracazolate","IUPAC Name":"Ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate","Molecular Formula":"C16H24N4O2","SMILES":"CCCCNC1=C(C(=O)OCC)C(C)=NC2=C1C=NN2CC","InChI":"InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)","InChIKey":"PCTRYMLLRKWXGF-UHFFFAOYSA-N","Average Mass":304.394,"Monoisotopic Mass":304.18993}
{"CAS":"1195765-45-7","Substance Name":"Dabrafenib","IUPAC Name":"N-{3-[5-(2-Aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide","Molecular Formula":"C23H20F3N5O2S2","SMILES":"CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1","InChI":"InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)","InChIKey":"BFSMGDJOXZAERB-UHFFFAOYSA-N","Average Mass":519.56,"Monoisotopic Mass":519.10105}
{"CAS":"543906-09-8","Substance Name":"Mavoglurant","IUPAC Name":"Methyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate","Molecular Formula":"C19H23NO3","SMILES":"COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#CC1=CC=CC(C)=C1","InChI":"InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1","InChIKey":"ZFPZEYHRWGMJCV-ZHALLVOQSA-N","Average Mass":313.397,"Monoisotopic Mass":313.16779}
{"CAS":"28608-75-5","Substance Name":"Orientin","IUPAC Name":"(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol","Molecular Formula":"C21H20O11","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1","InChIKey":"PLAPMLGJVGLZOV-VPRICQMDSA-N","Average Mass":448.38,"Monoisotopic Mass":448.10056}
{"CAS":"51481-65-3","Substance Name":"Mezlocillin","IUPAC Name":"(2S,5R,6R)-6-{[(2R)-2-{[3-(Methanesulfonyl)-2-oxoimidazolidine-1-carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C21H25N5O8S2","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(C)(=O)=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1","InChIKey":"YPBATNHYBCGSSN-VWPFQQQWSA-N","Average Mass":539.58,"Monoisotopic Mass":539.11446}
{"CAS":"159277-07-3","Substance Name":"1-[2,5-Dimethoxy-4-(trifluoromethyl)phenyl]-2-propanamine","IUPAC Name":"1-[2,5-Dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine","Molecular Formula":"C12H16F3NO2","SMILES":"COC1=CC(=C(OC)C=C1CC(C)N)C(F)(F)F","InChI":"InChI=1/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6-10(8)17-2/h5-7H,4,16H2,1-3H3","InChIKey":"WPGOTSORDNBMHP-UHFFFAOYSA-N","Average Mass":263.26,"Monoisotopic Mass":263.11331}
{"CAS":"25067-59-8","Substance Name":"9H-Carbazole, 9-ethenyl-, homopolymer"}
{"CAS":"989-38-8","Substance Name":"Rhodamine 6G","IUPAC Name":"9-[2-(Ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthen-10-ium chloride","Molecular Formula":"C28H31ClN2O3","SMILES":"[Cl-].CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC","InChI":"InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1","InChIKey":"XFKVYXCRNATCOO-UHFFFAOYSA-M","Average Mass":479.02,"Monoisotopic Mass":478.20232}
{"CAS":"630-76-2","Substance Name":"Methane, tetraphenyl-","IUPAC Name":"1,1',1'',1'''-Methanetetrayltetrabenzene","Molecular Formula":"C25H20","SMILES":"C1=CC=C(C=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C25H20/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H","InChIKey":"PEQHIRFAKIASBK-UHFFFAOYSA-N","Average Mass":320.435,"Monoisotopic Mass":320.1565}
{"CAS":"359845-21-9","Substance Name":"1-Butyl-3-methylimidazolium tetrachloroferrate (III)","Molecular Formula":"C8H15Cl4FeN2","SMILES":"[Cl-][Fe+3]([Cl-])([Cl-])[Cl-].CCCCN1C=C[N+](C)=C1","InChI":"InChI=1S/C8H15N2.4ClH.Fe/c1-3-4-5-10-7-6-9(2)8-10;;;;;/h6-8H,3-5H2,1-2H3;4*1H;/q+1;;;;;+3/p-4","InChIKey":"FYHLFBVHUIJIII-UHFFFAOYSA-J","Average Mass":336.87,"Monoisotopic Mass":334.93387}
{"CAS":"557-20-0","Substance Name":"Diethylzinc","IUPAC Name":"Diethylzinc","Molecular Formula":"C4H10Zn","SMILES":"CC[Zn]CC","InChI":"InChI=1S/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;","InChIKey":"HQWPLXHWEZZGKY-UHFFFAOYSA-N","Average Mass":123.5,"Monoisotopic Mass":122.00739}
{"CAS":"8006-54-0","Substance Name":"Lanolin"}
{"CAS":"24243-97-8","Substance Name":"Tymazoline","IUPAC Name":"2-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole","Molecular Formula":"C14H20N2O","SMILES":"CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1","InChI":"InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)","InChIKey":"QRORCRWSRPKEHR-UHFFFAOYSA-N","Average Mass":232.327,"Monoisotopic Mass":232.15756}
{"CAS":"124-58-3","Substance Name":"Methylarsonic acid","IUPAC Name":"Methylarsonic acid","Molecular Formula":"CH5AsO3","SMILES":"C[As](O)(O)=O","InChI":"InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)","InChIKey":"QYPPRTNMGCREIM-UHFFFAOYSA-N","Average Mass":139.97,"Monoisotopic Mass":139.94546}
{"CAS":"19407-12-6","Substance Name":"(-)-Abietane","IUPAC Name":"Abietane","Molecular Formula":"C20H36","SMILES":"[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C","InChI":"InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1","InChIKey":"STIVVCHBLMGYSL-ZYNAIFEFSA-N","Average Mass":276.508,"Monoisotopic Mass":276.2817}
{"CAS":"135-49-9","Substance Name":"2,7-Dimethylacridin-3,6-yldiamine hydrochloride","IUPAC Name":"2,7-Dimethylacridine-3,6-diamine--hydrogen chloride (1/1)","Molecular Formula":"C15H16ClN3","SMILES":"Cl.CC1=CC2=CC3=CC(C)=C(N)C=C3N=C2C=C1N","InChI":"InChI=1S/C15H15N3.ClH/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16;/h3-7H,16-17H2,1-2H3;1H","InChIKey":"BGLGAKMTYHWWKW-UHFFFAOYSA-N","Average Mass":273.76,"Monoisotopic Mass":273.10327}
{"CAS":"13597-99-4","Substance Name":"Beryllium nitrate (Be(NO3)2)","IUPAC Name":"Beryllium dinitrate","Molecular Formula":"BeN2O6","SMILES":"[Be++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Be.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"RFVVBBUVWAIIBT-UHFFFAOYSA-N","Average Mass":133.02,"Monoisotopic Mass":132.98782}
{"CAS":"165538-40-9","Substance Name":"Terutroban","IUPAC Name":"3-{(6R)-6-[(4-Chlorobenzene-1-sulfonyl)amino]-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl}propanoic acid","Molecular Formula":"C20H22ClNO4S","SMILES":"CC1=CC=C2C[C@@H](CCC2=C1CCC(O)=O)NS(=O)(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/s2","InChIKey":"HWEOXFSBSQIWSY-XISACWJONA-N","Average Mass":407.91,"Monoisotopic Mass":407.09581}
{"CAS":"497223-25-3","Substance Name":"Cenicriviroc","IUPAC Name":"8-[4-(2-Butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide","Molecular Formula":"C41H52N4O4S","SMILES":"CCCCOCCOC1=CC=C(C=C1)C1=CC=C2N(CC(C)C)CCCC(=CC2=C1)C(=O)NC1=CC=C(C=C1)[S@@](=O)CC1=CN=CN1CCC","InChI":"InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/t50-/m0/s1","InChIKey":"PNDKCRDVVKJPKG-DPDRHGIRSA-N","Average Mass":696.95,"Monoisotopic Mass":696.37093}
{"CAS":"122898-67-3","Substance Name":"Itopride","IUPAC Name":"N-({4-[2-(Dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide","Molecular Formula":"C20H26N2O4","SMILES":"COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1","InChI":"InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)","InChIKey":"QQQIECGTIMUVDS-UHFFFAOYSA-N","Average Mass":358.438,"Monoisotopic Mass":358.18926}
{"CAS":"131556-11-1","Substance Name":"8a-Phenyldecahydroquinoline","IUPAC Name":"8a-Phenyldecahydroquinoline","Molecular Formula":"C15H21N","SMILES":"C1CCC2(NCCCC2C1)C1=CC=CC=C1","InChI":"InChI=1/C15H21N/c1-2-7-13(8-3-1)15-11-5-4-9-14(15)10-6-12-16-15/h1-3,7-8,14,16H,4-6,9-12H2","InChIKey":"QEXADSRMRUUCQJ-UHFFFAOYSA-N","Average Mass":215.34,"Monoisotopic Mass":215.1674}
{"CAS":"115898-30-1","Substance Name":"Cp-76593","IUPAC Name":"5-(3-{[(1S,2S,4R)-Bicyclo[2.2.1]heptan-2-yl]oxy}-4-methoxyphenyl)-1,3-diazinan-2-one","Molecular Formula":"C18H24N2O3","SMILES":"COC1=C(O[C@H]2C[C@@H]3CC[C@H]2C3)C=C(C=C1)C1CNC(=O)NC1","InChI":"InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1","InChIKey":"LITNEAPWQHVPOK-FFSVYQOJSA-N","Average Mass":316.401,"Monoisotopic Mass":316.17869}
{"CAS":"73984-05-1","Substance Name":"Beefy meaty peptide","Molecular Formula":"C34H57N9O16","SMILES":"CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(O)=O","InChI":"InChI=1S/C34H57N9O16/c1-16(2)12-21(31(55)38-17(3)34(58)59)42-33(57)23(15-44)43-30(54)20(8-10-26(48)49)40-29(53)19(7-9-25(46)47)41-32(56)22(13-27(50)51)39-24(45)14-37-28(52)18(36)6-4-5-11-35/h16-23,44H,4-15,35-36H2,1-3H3,(H,37,52)(H,38,55)(H,39,45)(H,40,53)(H,41,56)(H,42,57)(H,43,54)(H,46,47)(H,48,49)(H,50,51)(H,58,59)/t17-,18-,19-,20-,21-,22-,23-/m0/s1","InChIKey":"JYGRAOYMDDFOSM-FQJIPJFPSA-N","Average Mass":847.877,"Monoisotopic Mass":847.39233}
{"CAS":"102-31-8","Substance Name":"1-(3,4-Dimethylphenyl)-2-aminopropane","IUPAC Name":"1-(3,4-Dimethylphenyl)propan-2-amine","Molecular Formula":"C11H17N","SMILES":"CC(N)CC1=CC=C(C)C(C)=C1","InChI":"InChI=1S/C11H17N/c1-8-4-5-11(6-9(8)2)7-10(3)12/h4-6,10H,7,12H2,1-3H3","InChIKey":"ZSZUWPRERIPUBM-UHFFFAOYSA-N","Average Mass":163.264,"Monoisotopic Mass":163.1361}
{"CAS":"104807-46-7","Substance Name":"Methoctramine tetrahydrochloride","IUPAC Name":"N~1~,N~8~-Bis(6-{[(2-methoxyphenyl)methyl]amino}hexyl)octane-1,8-diamine--hydrogen chloride--water (1/4/1)","Molecular Formula":"C36H68Cl4N4O3","SMILES":"O.Cl.Cl.Cl.Cl.COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC1=CC=CC=C1OC","InChI":"InChI=1S/C36H62N4O2.4ClH.H2O/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2;;;;;/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3;4*1H;1H2","InChIKey":"UXAJCHUHTUCCCM-UHFFFAOYSA-N","Average Mass":746.77,"Monoisotopic Mass":744.40455}
{"CAS":"161172-51-6","Substance Name":"Etalocib","IUPAC Name":"2-(3-{3-[(5-Ethyl-4'-fluoro-2-hydroxy[1,1'-biphenyl]-4-yl)oxy]propoxy}-2-propylphenoxy)benzoic acid","Molecular Formula":"C33H33FO6","SMILES":"CCCC1=C(OCCCOC2=CC(O)=C(C=C2CC)C2=CC=C(F)C=C2)C=CC=C1OC1=CC=CC=C1C(O)=O","InChI":"InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)","InChIKey":"YFIZRWPXUYFCSN-UHFFFAOYSA-N","Average Mass":544.619,"Monoisotopic Mass":544.22612}
{"CAS":"50700-49-7","Substance Name":"Acetimidoquinone","IUPAC Name":"N-(4-Oxocyclohexa-2,5-dien-1-ylidene)acetamide","Molecular Formula":"C8H7NO2","SMILES":"CC(=O)N=C1C=CC(=O)C=C1","InChI":"InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3","InChIKey":"URNSECGXFRDEDC-UHFFFAOYSA-N","Average Mass":149.149,"Monoisotopic Mass":149.04768}
{"CAS":"79786-01-9","Substance Name":"Casuarinin","IUPAC Name":"(7R,8R)-7-[(7S,8R,15S)-1,2,3,12,13,14,15-Heptahydroxy-5,10-dioxo-5,7,8,10-tetrahydro-4,7-methanodibenzo[f,h][1,4]dioxecin-8-yl]-1,2,3,13,14,15-hexahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i\n][1,5]dioxacycloundecin-8-yl 3,4,5-trihydroxybenzoate","Molecular Formula":"C41H28O26","SMILES":"[H][C@]1(O)C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32+,34-,35+,36+/m1/s1","InChIKey":"MMQXBTULXAEKQE-VSLJGAQWSA-N","Average Mass":936.649,"Monoisotopic Mass":936.08688}
{"CAS":"NOCAS_1015608","Substance Name":"Hornblende"}
{"CAS":"129476-58-0","Substance Name":"1-(4-Ethoxyphenyl)propan-2-amine","IUPAC Name":"1-(4-Ethoxyphenyl)propan-2-amine","Molecular Formula":"C11H17NO","SMILES":"CCOC1=CC=C(CC(C)N)C=C1","InChI":"InChI=1/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3","InChIKey":"CCAMEVFYMFXHEN-UHFFFAOYSA-N","Average Mass":179.263,"Monoisotopic Mass":179.13101}
{"CAS":"5103-42-4","Substance Name":"[2,2'-Bi-1H-indene]-1,1',3,3'(2H,2'H)-tetrone, 2,2'-dihydroxy-","IUPAC Name":"2,2'-Dihydroxy-1H,1'H-[2,2'-biindene]-1,1',3,3'(2H,2'H)-tetrone","Molecular Formula":"C18H10O6","SMILES":"OC1(C(=O)C2=CC=CC=C2C1=O)C1(O)C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C18H10O6/c19-13-9-5-1-2-6-10(9)14(20)17(13,23)18(24)15(21)11-7-3-4-8-12(11)16(18)22/h1-8,23-24H","InChIKey":"LWFPYLZOVOCBPZ-UHFFFAOYSA-N","Average Mass":322.272,"Monoisotopic Mass":322.04774}
{"CAS":"7761-88-8","Substance Name":"Silver nitrate","IUPAC Name":"Silver(1+) nitrate","Molecular Formula":"AgNO3","SMILES":"[Ag+].[O-][N+]([O-])=O","InChI":"InChI=1S/Ag.NO3/c;2-1(3)4/q+1;-1","InChIKey":"SQGYOTSLMSWVJD-UHFFFAOYSA-N","Average Mass":169.872,"Monoisotopic Mass":168.89291}
{"CAS":"90-82-4","Substance Name":"Pseudoephedrine","IUPAC Name":"(1S,2S)-2-(Methylamino)-1-phenylpropan-1-ol","Molecular Formula":"C10H15NO","SMILES":"CN[C@@H](C)[C@@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1","InChIKey":"KWGRBVOPPLSCSI-WCBMZHEXSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"176161-24-3","Substance Name":"Maribavir","IUPAC Name":"5,6-Dichloro-N-(propan-2-yl)-1-beta-L-ribofuranosyl-1H-benzimidazol-2-amine","Molecular Formula":"C15H19Cl2N3O4","SMILES":"CC(C)NC1=NC2=CC(Cl)=C(Cl)C=C2N1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1","InChIKey":"KJFBVJALEQWJBS-XUXIUFHCSA-N","Average Mass":376.23,"Monoisotopic Mass":375.07526}
{"CAS":"92-12-6","Substance Name":"Phenyltoloxamine","IUPAC Name":"2-(2-Benzylphenoxy)-N,N-dimethylethan-1-amine","Molecular Formula":"C17H21NO","SMILES":"CN(C)CCOC1=C(CC2=CC=CC=C2)C=CC=C1","InChI":"InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3","InChIKey":"IZRPKIZLIFYYKR-UHFFFAOYSA-N","Average Mass":255.361,"Monoisotopic Mass":255.16231}
{"CAS":"428-37-5","Substance Name":"3-(1-Methyl-3-propylpyrrolidin-3-yl)phenol","IUPAC Name":"3-(1-Methyl-3-propylpyrrolidin-3-yl)phenol","Molecular Formula":"C14H21NO","SMILES":"CCCC1(CCN(C)C1)C1=CC=CC(O)=C1","InChI":"InChI=1/C14H21NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h4-6,10,16H,3,7-9,11H2,1-2H3","InChIKey":"VFUGCQKESINERB-UHFFFAOYSA-N","Average Mass":219.328,"Monoisotopic Mass":219.16231}
{"CAS":"NOCAS_1029676","Substance Name":"(1R,2S,3S,5S)-8-Methyl-2-(3-methyl-1,2-oxazol-5-yl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane","Molecular Formula":"C19H24N2O","SMILES":"[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C1=CC(C)=NO1)[C@]([H])(C2)C1=CC=C(C)C=C1","InChI":"InChI=1S/C19H24N2O/c1-12-4-6-14(7-5-12)16-11-15-8-9-17(21(15)3)19(16)18-10-13(2)20-22-18/h4-7,10,15-17,19H,8-9,11H2,1-3H3/t15-,16+,17+,19-/m0/s1","InChIKey":"JWOFBAPJYPWTNI-FAJBIJEISA-N","Average Mass":296.414,"Monoisotopic Mass":296.18886}
{"CAS":"3376-94-1","Substance Name":"Norpropoxyphene","IUPAC Name":"3-Methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate","Molecular Formula":"C21H27NO2","SMILES":"CCC(=O)OC(CC1=CC=CC=C1)(C(C)CNC)C1=CC=CC=C1","InChI":"InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3","InChIKey":"IKACRWYHQXOSGM-UHFFFAOYSA-N","Average Mass":325.452,"Monoisotopic Mass":325.20418}
{"CAS":"748806-39-5","Substance Name":"8-Chloro-5-methyl-1-[1-(2-pyridinyl)-4-piperidinyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","Molecular Formula":"C21H23ClN6","SMILES":"CN1CC2=NN=C(C3CCN(CC3)C3=CC=CC=N3)N2C2=C(C1)C=C(Cl)C=C2","InChI":"InChI=1S/C21H23ClN6/c1-26-13-16-12-17(22)5-6-18(16)28-20(14-26)24-25-21(28)15-7-10-27(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3","InChIKey":"LXHAZNJVVVBJIF-UHFFFAOYSA-N","Average Mass":394.91,"Monoisotopic Mass":394.16727}
{"CAS":"28221-20-7","Substance Name":"Butanoic acid, 3-methyl-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester","IUPAC Name":"(1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl 3-methylbutanoate","Molecular Formula":"C15H28O2","SMILES":"CC(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C","InChI":"InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1","InChIKey":"VYQSSWZYPCCBRN-HZSPNIEDSA-N","Average Mass":240.387,"Monoisotopic Mass":240.20893}
{"CAS":"19622-55-0","Substance Name":"Megazol","IUPAC Name":"5-(1-Methyl-5-nitro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine","Molecular Formula":"C6H6N6O2S","SMILES":"CN1C(=NC=C1[N+]([O-])=O)C1=NN=C(N)S1","InChI":"InChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3,(H2,7,10)","InChIKey":"VDZZTXBMKRQEPO-UHFFFAOYSA-N","Average Mass":226.21,"Monoisotopic Mass":226.0273}
{"CAS":"492-41-1","Substance Name":"Benzenemethanol, .alpha.-[(1S)-1-aminoethyl]-, (.alpha.R)-","IUPAC Name":"(1R,2S)-2-Amino-1-phenylpropan-1-ol","Molecular Formula":"C9H13NO","SMILES":"C[C@H](N)[C@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1","InChIKey":"DLNKOYKMWOXYQA-CBAPKCEASA-N","Average Mass":151.209,"Monoisotopic Mass":151.09971}
{"CAS":"NOCAS_1335990","Substance Name":"Diborene","Molecular Formula":"B2H2","SMILES":"B=B","InChI":"InChI=1S/B2H2/c1-2/h1-2H","InChIKey":"HWGHUECIBSMKRW-UHFFFAOYSA-N","Average Mass":23.64,"Monoisotopic Mass":24.03426}
{"CAS":"87721-62-8","Substance Name":"3-{[1-(Carbamoylamino)-2-methylpropan-2-yl]amino}-2-hydroxypropyl 2-fluorobenzoate","IUPAC Name":"3-{[1-(Carbamoylamino)-2-methylpropan-2-yl]amino}-2-hydroxypropyl 2-fluorobenzoate","Molecular Formula":"C15H22FN3O4","SMILES":"CC(C)(CNC(N)=O)NCC(O)COC(=O)C1=C(F)C=CC=C1","InChI":"InChI=1/C15H22FN3O4/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22)","InChIKey":"ZPLOQFLCMVIWRY-UHFFFAOYSA-N","Average Mass":327.356,"Monoisotopic Mass":327.15943}
{"CAS":"135-07-9","Substance Name":"Methyclothiazide","IUPAC Name":"6-Chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C9H11Cl2N3O4S2","SMILES":"CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O","InChI":"InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)","InChIKey":"CESYKOGBSMNBPD-UHFFFAOYSA-N","Average Mass":360.22,"Monoisotopic Mass":358.9568}
{"CAS":"543-49-7","Substance Name":"2-Heptanol","IUPAC Name":"Heptan-2-ol","Molecular Formula":"C7H16O","SMILES":"CCCCCC(C)O","InChI":"InChI=1/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3","InChIKey":"CETWDUZRCINIHU-UHFFFAOYSA-N","Average Mass":116.204,"Monoisotopic Mass":116.12011}
{"CAS":"37116-80-6","Substance Name":"Lunularin","IUPAC Name":"3-[2-(4-Hydroxyphenyl)ethyl]phenol","Molecular Formula":"C14H14O2","SMILES":"OC1=CC=C(CCC2=CC(O)=CC=C2)C=C1","InChI":"InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2","InChIKey":"ILEYXPCRQKRNIJ-UHFFFAOYSA-N","Average Mass":214.264,"Monoisotopic Mass":214.09938}
{"CAS":"552-70-5","Substance Name":"Pseudopelletierine","IUPAC Name":"9-Methyl-9-azabicyclo[3.3.1]nonan-3-one","Molecular Formula":"C9H15NO","SMILES":"CN1C2CCCC1CC(=O)C2","InChI":"InChI=1/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3","InChIKey":"RHWSKVCZXBAWLZ-UHFFFAOYSA-N","Average Mass":153.225,"Monoisotopic Mass":153.11536}
{"CAS":"1124-11-4","Substance Name":"Tetramethylpyrazine","IUPAC Name":"Tetramethylpyrazine","Molecular Formula":"C8H12N2","SMILES":"CC1=NC(C)=C(C)N=C1C","InChI":"InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3","InChIKey":"FINHMKGKINIASC-UHFFFAOYSA-N","Average Mass":136.198,"Monoisotopic Mass":136.10005}
{"CAS":"57-85-2","Substance Name":"Testosterone propionate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl propanoate","Molecular Formula":"C22H32O3","SMILES":"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1","InChIKey":"PDMMFKSKQVNJMI-BLQWBTBKSA-N","Average Mass":344.495,"Monoisotopic Mass":344.23514}
{"CAS":"529-34-0","Substance Name":"1,2,3,4-Tetrahydronaphthalen-1-one","IUPAC Name":"3,4-Dihydronaphthalen-1(2H)-one","Molecular Formula":"C10H10O","SMILES":"O=C1CCCC2=C1C=CC=C2","InChI":"InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2","InChIKey":"XHLHPRDBBAGVEG-UHFFFAOYSA-N","Average Mass":146.189,"Monoisotopic Mass":146.07316}
{"CAS":"82410-32-0","Substance Name":"Ganciclovir","IUPAC Name":"2-Amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one","Molecular Formula":"C9H13N5O4","SMILES":"NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1","InChI":"InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)","InChIKey":"IRSCQMHQWWYFCW-UHFFFAOYSA-N","Average Mass":255.234,"Monoisotopic Mass":255.09675}
{"CAS":"24445-44-1","Substance Name":"N-methyl-2,3-dihydro-1H-inden-2-amine","IUPAC Name":"N-Methyl-2,3-dihydro-1H-inden-2-amine","Molecular Formula":"C10H13N","SMILES":"CNC1CC2=CC=CC=C2C1","InChI":"InChI=1S/C10H13N/c1-11-10-6-8-4-2-3-5-9(8)7-10/h2-5,10-11H,6-7H2,1H3","InChIKey":"SXWZQUCTTOBHJT-UHFFFAOYSA-N","Average Mass":147.221,"Monoisotopic Mass":147.1048}
{"CAS":"2179-59-1","Substance Name":"Allyl propyl disulfide","IUPAC Name":"3-(Propyldisulfanyl)prop-1-ene","Molecular Formula":"C6H12S2","SMILES":"CCCSSCC=C","InChI":"InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3","InChIKey":"FCSSPCOFDUKHPV-UHFFFAOYSA-N","Average Mass":148.28,"Monoisotopic Mass":148.03804}
{"CAS":"13453-37-7","Substance Name":"Thallium(3+) triiodide","IUPAC Name":"Thallium(3+) triiodide","Molecular Formula":"I3Tl","SMILES":"[I-].[I-].[I-].[Tl+3]","InChI":"InChI=1S/3HI.Tl/h3*1H;/q;;;+3/p-3","InChIKey":"SFRFZGGTKJZREP-UHFFFAOYSA-K","Average Mass":585.09,"Monoisotopic Mass":585.68784}
{"CAS":"NOCAS_1015630","Substance Name":"Ferrierite"}
{"CAS":"21500-98-1","Substance Name":"Tenocyclidine","IUPAC Name":"1-[1-(Thiophen-2-yl)cyclohexyl]piperidine","Molecular Formula":"C15H23NS","SMILES":"C1CCN(CC1)C1(CCCCC1)C1=CC=CS1","InChI":"InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2","InChIKey":"JUZZEWSCNBCFRL-UHFFFAOYSA-N","Average Mass":249.42,"Monoisotopic Mass":249.15512}
{"CAS":"529-17-9","Substance Name":"Tropane","IUPAC Name":"8-Methyl-8-azabicyclo[3.2.1]octane","Molecular Formula":"C8H15N","SMILES":"CN1C2CCC1CCC2","InChI":"InChI=1/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3","InChIKey":"XLRPYZSEQKXZAA-UHFFFAOYSA-N","Average Mass":125.215,"Monoisotopic Mass":125.12045}
{"CAS":"3785-21-5","Substance Name":"Butanilicaine","IUPAC Name":"N~2~-Butyl-N-(2-chloro-6-methylphenyl)glycinamide","Molecular Formula":"C13H19ClN2O","SMILES":"CCCCNCC(=O)NC1=C(C)C=CC=C1Cl","InChI":"InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)","InChIKey":"VWYQKFLLGRBICZ-UHFFFAOYSA-N","Average Mass":254.76,"Monoisotopic Mass":254.11859}
{"CAS":"302-40-9","Substance Name":"Benactyzine","IUPAC Name":"2-(Diethylamino)ethyl hydroxy(diphenyl)acetate","Molecular Formula":"C20H25NO3","SMILES":"CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3","InChIKey":"IVQOFBKHQCTVQV-UHFFFAOYSA-N","Average Mass":327.424,"Monoisotopic Mass":327.18344}
{"CAS":"12672-71-8","Substance Name":"Indium oxide"}
{"CAS":"484-23-1","Substance Name":"Dihydralazine","IUPAC Name":"1,4-Dihydrazinylphthalazine","Molecular Formula":"C8H10N6","SMILES":"NNC1=C2C=CC=CC2=C(NN)N=N1","InChI":"InChI=1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)","InChIKey":"VQKLRVZQQYVIJW-UHFFFAOYSA-N","Average Mass":190.21,"Monoisotopic Mass":190.09669}
{"CAS":"27762-78-3","Substance Name":"3-Ethoxy-1,1-dihydroxybutan-2-one","IUPAC Name":"3-Ethoxy-1,1-dihydroxybutan-2-one","Molecular Formula":"C6H12O4","SMILES":"CCOC(C)C(=O)C(O)O","InChI":"InChI=1/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3","InChIKey":"YRCRRHNVYVFNTM-UHFFFAOYSA-N","Average Mass":148.158,"Monoisotopic Mass":148.07356}
{"CAS":"72076-37-0","Substance Name":"Diazen-2-ium-1-ide","IUPAC Name":"Diazen-2-ium-1-ide","Molecular Formula":"H2N2","SMILES":"[NH2+]=[N-]","InChI":"InChI=1S/H2N2/c1-2/h1H2","InChIKey":"CREXVNNSNOKDHW-UHFFFAOYSA-N","Average Mass":30.03,"Monoisotopic Mass":30.0218}
{"CAS":"10138-94-0","Substance Name":"Uranyl zinc acetate","Molecular Formula":"C4H6O6UZn","SMILES":"[Zn++].O=[U]=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.2O.U.Zn/c2*1-2(3)4;;;;/h2*1H3,(H,3,4);;;;/q;;;;;+2/p-2","InChIKey":"BZEGOLSGLHGDBF-UHFFFAOYSA-L","Average Mass":453.49,"Monoisotopic Mass":451.99637}
{"CAS":"65953-87-9","Substance Name":"N,N-Dimethyl-1,3-benzodioxole-5-ethanamine","Molecular Formula":"C11H15NO2","SMILES":"CN(C)CCC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C11H15NO2/c1-12(2)6-5-9-3-4-10-11(7-9)14-8-13-10/h3-4,7H,5-6,8H2,1-2H3","InChIKey":"GWQGGJKNIBZRAG-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"145-63-1","Substance Name":"Suramin","IUPAC Name":"8,8'-{Carbonylbis[azanediyl-3,1-phenylenecarbonylazanediyl(4-methyl-3,1-phenylene)carbonylazanediyl]}di(naphthalene-1,3,5-trisulfonic acid)","Molecular Formula":"C51H40N6O23S6","SMILES":"CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC(=CC=C2)C(=O)NC2=C(C)C=CC(=C2)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=C1C(=CC(=C2)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O","InChI":"InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)","InChIKey":"FIAFUQMPZJWCLV-UHFFFAOYSA-N","Average Mass":1297.26,"Monoisotopic Mass":1296.04691}
{"CAS":"23135-22-0","Substance Name":"Oxamyl","IUPAC Name":"Methyl 2-(dimethylamino)-N-[(methylcarbamoyl)oxy]-2-oxoethanimidothioate","Molecular Formula":"C7H13N3O3S","SMILES":"CNC(=O)ON=C(SC)C(=O)N(C)C","InChI":"InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)","InChIKey":"KZAUOCCYDRDERY-UHFFFAOYSA-N","Average Mass":219.26,"Monoisotopic Mass":219.06776}
{"CAS":"82413-20-5","Substance Name":"Droloxifene","IUPAC Name":"3-[(1E)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol","Molecular Formula":"C26H29NO2","SMILES":"CC\\C(=C(\\C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC(O)=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+","InChIKey":"ZQZFYGIXNQKOAV-OCEACIFDSA-N","Average Mass":387.523,"Monoisotopic Mass":387.21983}
{"CAS":"96914-39-5","Substance Name":"Actisomide","Molecular Formula":"C23H35N3O","SMILES":"[H][C@]12CCCCN1C(C)=NC(=O)[C@]2(CCN(C(C)C)C(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3/t21-,23-/m1/s1","InChIKey":"QAHRRCMLXFLZTF-FYYLOGMGSA-N","Average Mass":369.553,"Monoisotopic Mass":369.27801}
{"CAS":"107-89-1","Substance Name":"3-Hydroxybutyraldehyde","IUPAC Name":"3-Hydroxybutanal","Molecular Formula":"C4H8O2","SMILES":"CC(O)CC=O","InChI":"InChI=1/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3","InChIKey":"HSJKGGMUJITCBW-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"127-08-2","Substance Name":"Potassium acetate","IUPAC Name":"Potassium acetate","Molecular Formula":"C2H3KO2","SMILES":"[K+].CC([O-])=O","InChI":"InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1","InChIKey":"SCVFZCLFOSHCOH-UHFFFAOYSA-M","Average Mass":98.142,"Monoisotopic Mass":97.97701}
{"CAS":"186692-46-6","Substance Name":"Seliciclib","IUPAC Name":"(2R)-2-{[6-(Benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol","Molecular Formula":"C19H26N6O","SMILES":"CC[C@H](CO)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1","InChI":"InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1","InChIKey":"BTIHMVBBUGXLCJ-OAHLLOKOSA-N","Average Mass":354.458,"Monoisotopic Mass":354.21681}
{"CAS":"53230-10-7","Substance Name":"Mefloquine","IUPAC Name":"(S)-[2,8-Bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol","Molecular Formula":"C17H16F6N2O","SMILES":"[H][C@@]1(CCCCN1)[C@@H](O)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F","InChI":"InChI=1/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/s2","InChIKey":"XEEQGYMUWCZPDN-DOMZBBRYSA-N","Average Mass":378.318,"Monoisotopic Mass":378.11668}
{"CAS":"10381-36-9","Substance Name":"Phosphoric acid, nickel(2+) salt (2:3)","IUPAC Name":"Nickel(2+) phosphate (3/2)","Molecular Formula":"Ni3O8P2","SMILES":"[Ni++].[Ni++].[Ni++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/3Ni.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6","InChIKey":"AFYAQDWVUWAENU-UHFFFAOYSA-H","Average Mass":366.02,"Monoisotopic Mass":363.71287}
{"CAS":"58769-17-8","Substance Name":"Gestadienol","IUPAC Name":"17-Hydroxy-19-norpregna-4,6-diene-3,20-dione","Molecular Formula":"C20H26O3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C=C[C@@]21[H]","InChI":"InChI=1S/C20H26O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h3,5,11,15-18,23H,4,6-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"GDTZPEHTYWXYAR-XGXHKTLJSA-N","Average Mass":314.425,"Monoisotopic Mass":314.1882}
{"CAS":"39800-16-3","Substance Name":"4-Hydroperoxy cyclophosphamide","IUPAC Name":"2-[Bis(2-chloroethyl)amino]-4-hydroperoxy-1,3,2lambda~5~-oxazaphosphinan-2-one","Molecular Formula":"C7H15Cl2N2O4P","SMILES":"OOC1CCOP(=O)(N1)N(CCCl)CCCl","InChI":"InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)","InChIKey":"VPAWVRUHMJVRHU-UHFFFAOYSA-N","Average Mass":293.08,"Monoisotopic Mass":292.01465}
{"CAS":"64189-50-0","Substance Name":"Sarcophagine","IUPAC Name":"3,6,10,13,16,19-Hexaazabicyclo[6.6.6]icosane","Molecular Formula":"C14H32N6","SMILES":"C1CNCC2CNCCNCC(CN1)CNCCNC2","InChI":"InChI=1S/C14H32N6/c1-2-16-8-14-11-19-5-3-17-9-13(7-15-1)10-18-4-6-20-12-14/h13-20H,1-12H2","InChIKey":"NVOVSXGZALWAFS-UHFFFAOYSA-N","Average Mass":284.452,"Monoisotopic Mass":284.26884}
{"CAS":"2364-75-2","Substance Name":"Emoxipine","IUPAC Name":"2-Ethyl-6-methylpyridin-3-ol","Molecular Formula":"C8H11NO","SMILES":"CCC1=C(O)C=CC(C)=N1","InChI":"InChI=1S/C8H11NO/c1-3-7-8(10)5-4-6(2)9-7/h4-5,10H,3H2,1-2H3","InChIKey":"JPGDYIGSCHWQCC-UHFFFAOYSA-N","Average Mass":137.182,"Monoisotopic Mass":137.08406}
{"CAS":"8024-22-4","Substance Name":"Grape seed oil"}
{"CAS":"55013-32-6","Substance Name":"cis-(+)-5-Butyl-4-methyldihydro-2(3H)-furanone","IUPAC Name":"(4R,5R)-5-Butyl-4-methyloxolan-2-one","Molecular Formula":"C9H16O2","SMILES":"CCCC[C@H]1OC(=O)C[C@H]1C","InChI":"InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1","InChIKey":"WNVCMFHPRIBNCW-HTQZYQBOSA-N","Average Mass":156.225,"Monoisotopic Mass":156.11503}
{"CAS":"130209-82-4","Substance Name":"Latanoprost","IUPAC Name":"Propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate","Molecular Formula":"C26H40O5","SMILES":"CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1","InChI":"InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1","InChIKey":"GGXICVAJURFBLW-CEYXHVGTSA-N","Average Mass":432.601,"Monoisotopic Mass":432.28757}
{"CAS":"20497-42-1","Substance Name":"Majdine","Molecular Formula":"C23H28N2O6","SMILES":"[H][C@@]12C[C@]3([H])C(=CO[C@@H](C)[C@]3([H])CN1CC[C@]21C(=O)NC2=C1C=CC(OC)=C2OC)C(=O)OC","InChI":"InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23+/m0/s1","InChIKey":"TTZWEOINXHJHCY-UHJVZONPSA-N","Average Mass":428.485,"Monoisotopic Mass":428.19474}
{"CAS":"13842-93-8","Substance Name":"Technetium fluoride (99TcF6), (OC-6-11)-","Molecular Formula":"F6[99Tc]","SMILES":"F[99Tc](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Tc/h6*1H;/q;;;;;;+6/p-6/i;;;;;;1+2","InChIKey":"PRVOBRCYHYXCMU-ZKPGHZHMSA-H","Average Mass":212.89667,"Monoisotopic Mass":212.89667}
{"CAS":"58131-40-1","Substance Name":"Dihydrocuscohygrine","Molecular Formula":"C13H26N2O","SMILES":"CN1CCC[C@H]1CC(O)C[C@@H]1CCCN1C","InChI":"InChI=1S/C13H26N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-13,16H,3-10H2,1-2H3/t11-,12-/m0/s1","InChIKey":"UOJNOOLFFFFKNA-RYUDHWBXSA-N","Average Mass":226.364,"Monoisotopic Mass":226.20451}
{"CAS":"1675-54-3","Substance Name":"Bisphenol A diglycidyl ether","IUPAC Name":"2,2'-{Propane-2,2-diylbis[(4,1-phenylene)oxymethylene]}bis(oxirane)","Molecular Formula":"C21H24O4","SMILES":"CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1","InChI":"InChI=1/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3","InChIKey":"LCFVJGUPQDGYKZ-UHFFFAOYSA-N","Average Mass":340.419,"Monoisotopic Mass":340.16746}
{"CAS":"27113-22-0","Substance Name":"6-Paradol","IUPAC Name":"1-(4-Hydroxy-3-methoxyphenyl)decan-3-one","Molecular Formula":"C17H26O3","SMILES":"CCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3","InChIKey":"CZNLTCTYLMYLHL-UHFFFAOYSA-N","Average Mass":278.392,"Monoisotopic Mass":278.1882}
{"CAS":"10539-19-2","Substance Name":"Moxaverine","IUPAC Name":"1-Benzyl-3-ethyl-6,7-dimethoxyisoquinoline","Molecular Formula":"C20H21NO2","SMILES":"CCC1=NC(CC2=CC=CC=C2)=C2C=C(OC)C(OC)=CC2=C1","InChI":"InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3","InChIKey":"MYCMTMIGRXJNSO-UHFFFAOYSA-N","Average Mass":307.393,"Monoisotopic Mass":307.15723}
{"CAS":"58239-89-7","Substance Name":"(-)-Moxazocine","IUPAC Name":"(2R,6S,11R)-3-(Cyclopropylmethyl)-11-methoxy-6-methyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C18H25NO2","SMILES":"CO[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC1CC1","InChI":"InChI=1S/C18H25NO2/c1-18-7-8-19(11-12-3-4-12)16(17(18)21-2)9-13-5-6-14(20)10-15(13)18/h5-6,10,12,16-17,20H,3-4,7-9,11H2,1-2H3/t16-,17+,18+/m1/s1","InChIKey":"IOZWXJXXVLARQC-SQNIBIBYSA-N","Average Mass":287.403,"Monoisotopic Mass":287.18853}
{"CAS":"112-37-8","Substance Name":"Undecanoic acid","IUPAC Name":"Undecanoic acid","Molecular Formula":"C11H22O2","SMILES":"CCCCCCCCCCC(O)=O","InChI":"InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)","InChIKey":"ZDPHROOEEOARMN-UHFFFAOYSA-N","Average Mass":186.295,"Monoisotopic Mass":186.16198}
{"CAS":"84-13-9","Substance Name":"Promethestrol dipropionate","IUPAC Name":"(Hexane-3,4-diyl)bis(2-methyl-4,1-phenylene) dipropanoate","Molecular Formula":"C26H34O4","SMILES":"CCC(C(CC)C1=CC(C)=C(OC(=O)CC)C=C1)C1=CC(C)=C(OC(=O)CC)C=C1","InChI":"InChI=1/C26H34O4/c1-7-21(19-11-13-23(17(5)15-19)29-25(27)9-3)22(8-2)20-12-14-24(18(6)16-20)30-26(28)10-4/h11-16,21-22H,7-10H2,1-6H3","InChIKey":"ORHVFDBDWJTZIN-UHFFFAOYSA-N","Average Mass":410.554,"Monoisotopic Mass":410.24571}
{"CAS":"559-52-4","Substance Name":"Pleiocarpine","Molecular Formula":"C23H28N2O4","SMILES":"COC(=O)[C@H]1C[C@@]23CCCN4CC[C@@]5([C@@H]24)C2=CC=CC=C2N(C(=O)OC)[C@@]15CC3","InChI":"InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,21+,22+,23+/m1/s1","InChIKey":"SQVLFJQJOPEBAA-XTNBEGJDSA-N","Average Mass":396.487,"Monoisotopic Mass":396.20491}
{"CAS":"725254-09-1","Substance Name":"Atrop-abyssomicin C","Molecular Formula":"C19H22O6","SMILES":"C[C@@H]1C[C@]23OC(=O)C4=C2O[C@H]1[C@H](O)[C@H]3\\C=C\\C(=O)[C@@H](C)C[C@@H](C)C4=O","InChI":"InChI=1/C19H22O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-11,15-16,22H,6-7H2,1-3H3/b5-4+/t8-,9+,10+,11+,15+,16+,19+/s2","InChIKey":"FNEADFUPWHAVTA-RNHHMMPANA-N","Average Mass":346.379,"Monoisotopic Mass":346.14164}
{"CAS":"21679-31-2","Substance Name":"Chromic acetylacetonate","IUPAC Name":"Chromium(3+) tris(2,4-dioxopentan-3-ide)","Molecular Formula":"C15H21CrO6","SMILES":"[Cr+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"GMJCSPGGZSWVKI-UHFFFAOYSA-N","Average Mass":349.323,"Monoisotopic Mass":349.07432}
{"CAS":"166173-78-0","Substance Name":"5-(3-Fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]benzamide","IUPAC Name":"5-(3-Fluoropropyl)-2,3-dimethoxy-N-{[(2S)-1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}benzamide","Molecular Formula":"C20H29FN2O3","SMILES":"COC1=CC(CCCF)=CC(C(=O)NC[C@@H]2CCCN2CC=C)=C1OC","InChI":"InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1","InChIKey":"OABRYNHZQBZDMG-INIZCTEOSA-N","Average Mass":364.461,"Monoisotopic Mass":364.21622}
{"CAS":"2390-99-0","Substance Name":"Chanoclavine","IUPAC Name":"(2E)-2-Methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol","Molecular Formula":"C16H20N2O","SMILES":"CN[C@@H]1CC2=CNC3=CC=CC([C@H]1\\C=C(/C)CO)=C23","InChI":"InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1","InChIKey":"SAHHMCVYMGARBT-HEESEWQSSA-N","Average Mass":256.349,"Monoisotopic Mass":256.15756}
{"CAS":"476322-70-0","Substance Name":"NGD-4715","IUPAC Name":"1-(5-Bromo-6-methoxypyridin-2-yl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine","Molecular Formula":"C19H24BrN3O3","SMILES":"COC1=C(OC)C=C(CN2CCN(CC2)C2=NC(OC)=C(Br)C=C2)C=C1","InChI":"InChI=1S/C19H24BrN3O3/c1-24-16-6-4-14(12-17(16)25-2)13-22-8-10-23(11-9-22)18-7-5-15(20)19(21-18)26-3/h4-7,12H,8-11,13H2,1-3H3","InChIKey":"VAKYVNYLCIABRV-UHFFFAOYSA-N","Average Mass":422.323,"Monoisotopic Mass":421.1001}
{"CAS":"42045-86-3","Substance Name":"3-Methylfentanyl","IUPAC Name":"N-[3-Methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide","Molecular Formula":"C23H30N2O","SMILES":"CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1","InChI":"InChI=1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3","InChIKey":"MLQRZXNZHAOCHQ-UHFFFAOYSA-N","Average Mass":350.506,"Monoisotopic Mass":350.23581}
{"CAS":"1480724-61-5","Substance Name":"Vosoritide","Molecular Formula":"C176H290N56O51S3","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)CNC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1","InChI":"InChI=1S/C176H290N56O51S3/c1-14-95(10)143-172(280)201-84-138(245)209-125(86-234)168(276)221-113(54-65-284-13)159(267)229-124(85-233)152(260)200-81-135(242)206-114(66-91(2)3)150(258)198-83-140(247)211-128(174(282)283)89-286-285-88-127(170(278)224-118(70-98-34-16-15-17-35-98)151(259)199-80-137(244)207-115(67-92(4)5)162(270)217-108(41-23-29-60-182)155(263)223-117(69-94(8)9)164(272)226-122(75-142(250)251)167(275)219-110(160(268)231-143)44-32-63-193-176(188)189)210-139(246)82-197-149(257)105(38-20-26-57-179)215-169(277)126(87-235)230-163(271)116(68-93(6)7)208-136(243)79-196-147(255)103(36-18-24-55-177)213-153(261)106(39-21-27-58-180)218-166(274)121(74-132(185)239)222-144(252)96(11)203-133(240)77-195-148(256)104(37-19-25-56-178)214-165(273)119(71-99-46-48-101(236)49-47-99)225-156(264)107(40-22-28-59-181)216-154(262)109(43-31-62-192-175(186)187)212-145(253)97(12)204-161(269)120(73-131(184)238)227-171(279)129-45-33-64-232(129)173(281)123(72-100-76-190-90-202-100)228-158(266)112(51-53-141(248)249)220-157(265)111(50-52-130(183)237)205-134(241)78-194-146(254)102-42-30-61-191-102/h15-17,34-35,46-49,76,90-97,102-129,143,191,233-236H,14,18-33,36-45,50-75,77-89,177-182H2,1-13H3,(H2,183,237)(H2,184,238)(H2,185,239)(H,190,202)(H,194,254)(H,195,256)(H,196,255)(H,197,257)(H,198,258)(H,199,259)(H,200,260)(H,201,280)(H,203,240)(H,204,269)(H,205,241)(H,206,242)(H,207,244)(H,208,243)(H,209,245)(H,210,246)(H,211,247)(H,212,253)(H,213,261)(H,214,273)(H,215,277)(H,216,262)(H,217,270)(H,218,274)(H,219,275)(H,220,265)(H,221,276)(H,222,252)(H,223,263)(H,224,278)(H,225,264)(H,226,272)(H,227,279)(H,228,266)(H,229,267)(H,230,271)(H,231,268)(H,248,249)(H,250,251)(H,282,283)(H4,186,187,192)(H4,188,189,193)/t95-,96-,97-,102-,103-,104-,105-,106-,107-,108-,109-,110?,111-,112-,113-,114?,115?,116-,117?,118?,119-,120-,121-,122-,123-,124?,125?,126-,127?,128?,129-,143-/m0/s1","InChIKey":"IGYWDDBBJPSOTG-HKKAGTEGSA-N","Average Mass":4102.78,"Monoisotopic Mass":4100.09826}
{"CAS":"486460-32-6","Substance Name":"Sitagliptin","IUPAC Name":"(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one","Molecular Formula":"C16H15F6N5O","SMILES":"N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F","InChI":"InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1","InChIKey":"MFFMDFFZMYYVKS-SECBINFHSA-N","Average Mass":407.32,"Monoisotopic Mass":407.11808}
{"CAS":"479-98-1","Substance Name":"Aucubin","IUPAC Name":"(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside","Molecular Formula":"C15H22O9","SMILES":"[H][C@@]12C=CO[C@@]([H])(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])C(CO)=C[C@H]2O","InChI":"InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1","InChIKey":"RJWJHRPNHPHBRN-FKVJWERZSA-N","Average Mass":346.332,"Monoisotopic Mass":346.12638}
{"CAS":"2453-03-4","Substance Name":"Trimethylene carbonate","IUPAC Name":"1,3-Dioxan-2-one","Molecular Formula":"C4H6O3","SMILES":"O=C1OCCCO1","InChI":"InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2","InChIKey":"YFHICDDUDORKJB-UHFFFAOYSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"5588-16-9","Substance Name":"Althiazide","IUPAC Name":"6-Chloro-1,1-dioxo-3-{[(prop-2-en-1-yl)sulfanyl]methyl}-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C11H14ClN3O4S3","SMILES":"NS(=O)(=O)C1=CC2=C(NC(CSCC=C)NS2(=O)=O)C=C1Cl","InChI":"InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)","InChIKey":"VGLGVJVUHYTIIU-UHFFFAOYSA-N","Average Mass":383.88,"Monoisotopic Mass":382.9835}
{"CAS":"20729-41-3","Substance Name":"Ethanimine","IUPAC Name":"Ethanimine","Molecular Formula":"C2H5N","SMILES":"CC=N","InChI":"InChI=1S/C2H5N/c1-2-3/h2-3H,1H3","InChIKey":"MPAYEWNVIPXRDP-UHFFFAOYSA-N","Average Mass":43.069,"Monoisotopic Mass":43.0422}
{"CAS":"16698-35-4","Substance Name":"(R,R,R)-beta-Tocopherol","IUPAC Name":"(2R)-2,5,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol","Molecular Formula":"C28H48O2","SMILES":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2C","InChI":"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1","InChIKey":"WGVKWNUPNGFDFJ-DQCZWYHMSA-N","Average Mass":416.69,"Monoisotopic Mass":416.36543}
{"CAS":"9001-12-1","Substance Name":"Collagenase"}
{"CAS":"15351-13-0","Substance Name":"Nicofuranose","IUPAC Name":"1,3,4,6-Tetra-O-(pyridine-3-carbonyl)-beta-D-fructofuranose","Molecular Formula":"C30H24N4O10","SMILES":"O[C@]1(COC(=O)C2=CN=CC=C2)O[C@H](COC(=O)C2=CN=CC=C2)[C@@H](OC(=O)C2=CN=CC=C2)[C@@H]1OC(=O)C1=CN=CC=C1","InChI":"InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1","InChIKey":"FUWFSXZKBMCSKF-ZASNTINBSA-N","Average Mass":600.54,"Monoisotopic Mass":600.14924}
{"CAS":"1123-95-1","Substance Name":"5-Hydroxymethylcytosine","IUPAC Name":"6-Amino-5-(hydroxymethyl)pyrimidin-2(1H)-one","Molecular Formula":"C5H7N3O2","SMILES":"NC1=C(CO)C=NC(=O)N1","InChI":"InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)","InChIKey":"RYVNIFSIEDRLSJ-UHFFFAOYSA-N","Average Mass":141.13,"Monoisotopic Mass":141.05383}
{"CAS":"14484-47-0","Substance Name":"Deflazacort","IUPAC Name":"2-[(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-Hydroxy-4a,6a,8-trimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-6b-yl]-2-oxoethyl acetate","Molecular Formula":"C25H31NO6","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O","InChI":"InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1","InChIKey":"FBHSPRKOSMHSIF-GRMWVWQJSA-N","Average Mass":441.524,"Monoisotopic Mass":441.21514}
{"CAS":"164656-23-9","Substance Name":"Dutasteride","IUPAC Name":"(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2,5-Bis(trifluoromethyl)phenyl]-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide","Molecular Formula":"C27H30F6N2O2","SMILES":"[H][C@@]12CC[C@H](C(=O)NC3=CC(=CC=C3C(F)(F)F)C(F)(F)F)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C","InChI":"InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1","InChIKey":"JWJOTENAMICLJG-QWBYCMEYSA-N","Average Mass":528.539,"Monoisotopic Mass":528.22115}
{"CAS":"97614-65-8","Substance Name":"Lamellarin D","Molecular Formula":"C28H21NO8","SMILES":"COC1=C(O)C=CC(=C1)C1=C2N(C=CC3=CC(O)=C(OC)C=C23)C2=C1C1=CC(OC)=C(O)C=C1OC2=O","InChI":"InChI=1S/C28H21NO8/c1-34-21-9-14(4-5-17(21)30)24-25-16-11-23(36-3)19(32)12-20(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)10-15(13)26(24)29/h4-12,30-32H,1-3H3","InChIKey":"ATHLLZUXVPNPAW-UHFFFAOYSA-N","Average Mass":499.475,"Monoisotopic Mass":499.12672}
{"CAS":"91-82-7","Substance Name":"Pyrrobutamine","IUPAC Name":"1-[4-(4-Chlorophenyl)-3-phenylbut-2-en-1-yl]pyrrolidine","Molecular Formula":"C20H22ClN","SMILES":"ClC1=CC=C(CC(=CCN2CCCC2)C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2","InChIKey":"WDYYVNNRTDZKAZ-UHFFFAOYSA-N","Average Mass":311.85,"Monoisotopic Mass":311.14408}
{"CAS":"514-65-8","Substance Name":"Biperiden","IUPAC Name":"1-(Bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol","Molecular Formula":"C21H29NO","SMILES":"OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1","InChI":"InChI=1/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2","InChIKey":"YSXKPIUOCJLQIE-UHFFFAOYSA-N","Average Mass":311.469,"Monoisotopic Mass":311.22492}
{"CAS":"132367-76-1","Substance Name":"5-Iodo-2-aminoindan","IUPAC Name":"5-Iodo-2,3-dihydro-1H-inden-2-amine","Molecular Formula":"C9H10IN","SMILES":"NC1CC2=CC=C(I)C=C2C1","InChI":"InChI=1/C9H10IN/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,9H,4-5,11H2","InChIKey":"BIHPYCDDPGNWQO-UHFFFAOYSA-N","Average Mass":259.09,"Monoisotopic Mass":258.98579}
{"CAS":"1306-25-8","Substance Name":"Cadmium telluride","IUPAC Name":"(Tellurido)cadmium","Molecular Formula":"CdTe","SMILES":"[Cd]=[Te]","InChI":"InChI=1S/Cd.Te","InChIKey":"RPPBZEBXAAZZJH-UHFFFAOYSA-N","Average Mass":240.01,"Monoisotopic Mass":243.80959}
{"CAS":"636-58-8","Substance Name":"gamma-Glutamylcysteine","IUPAC Name":"L-gamma-Glutamyl-L-cysteine","Molecular Formula":"C8H14N2O5S","SMILES":"N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O","InChI":"InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1","InChIKey":"RITKHVBHSGLULN-WHFBIAKZSA-N","Average Mass":250.27,"Monoisotopic Mass":250.06234}
{"CAS":"20311-78-8","Substance Name":"2,8,10-Heptadecatriene-4,6-diyne-1,14-diol","IUPAC Name":"(2E,8E,10E,14R)-Heptadeca-2,8,10-triene-4,6-diyne-1,14-diol","Molecular Formula":"C17H22O2","SMILES":"CCC[C@@H](O)CC\\C=C\\C=C\\C#CC#C\\C=C\\CO","InChI":"InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1","InChIKey":"UPXPHJXYZGEBCW-SRFVWEJJSA-N","Average Mass":258.361,"Monoisotopic Mass":258.16198}
{"CAS":"28721-07-5","Substance Name":"Oxcarbazepine","IUPAC Name":"10-Oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide","Molecular Formula":"C15H12N2O2","SMILES":"NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12","InChI":"InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)","InChIKey":"CTRLABGOLIVAIY-UHFFFAOYSA-N","Average Mass":252.273,"Monoisotopic Mass":252.08988}
{"CAS":"27025-49-6","Substance Name":"Carfecillin","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(3-oxo-3-phenoxy-2-phenylpropanamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C23H22N2O6S","SMILES":"[H][C@@]1(NC(=O)C(C(=O)OC2=CC=CC=C2)C2=CC=CC=C2)C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]","InChI":"InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1","InChIKey":"NZDASSHFKWDBBU-KVMCETHSSA-N","Average Mass":454.5,"Monoisotopic Mass":454.11986}
{"CAS":"NOCAS_1027579","Substance Name":"5-(3-Furyl)-1-[3-(1H-imidazol-1-yl)phenyl]-1H-benzimidazole","Molecular Formula":"C20H14N4O","SMILES":"O1C=CC(=C1)C1=CC2=C(C=C1)N(C=N2)C1=CC(=CC=C1)N1C=CN=C1","InChI":"InChI=1S/C20H14N4O/c1-2-17(23-8-7-21-13-23)11-18(3-1)24-14-22-19-10-15(4-5-20(19)24)16-6-9-25-12-16/h1-14H","InChIKey":"QMKRPSVBKKEAKS-UHFFFAOYSA-N","Average Mass":326.359,"Monoisotopic Mass":326.11676}
{"CAS":"16950-06-4","Substance Name":"Hexafluoroantimonyic acid","IUPAC Name":"Antimony(5+) hydrogen fluoride (1/1/6)","Molecular Formula":"F6HSb","SMILES":"[H+].[F-].[F-].[F-].[F-].[F-].[F-].[Sb+5]","InChI":"InChI=1S/6FH.Sb/h6*1H;/q;;;;;;+5/p-5","InChIKey":"MBAKFIZHTUAVJN-UHFFFAOYSA-I","Average Mass":236.758,"Monoisotopic Mass":235.90205}
{"CAS":"76567-26-5","Substance Name":"3-{2-[4-(3-Methylbut-2-en-1-yl)piperazin-1-yl]-2-phenylethyl}phenol","IUPAC Name":"3-{2-[4-(3-Methylbut-2-en-1-yl)piperazin-1-yl]-2-phenylethyl}phenol","Molecular Formula":"C23H30N2O","SMILES":"CC(C)=CCN1CCN(CC1)C(CC1=CC(O)=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C23H30N2O/c1-19(2)11-12-24-13-15-25(16-14-24)23(21-8-4-3-5-9-21)18-20-7-6-10-22(26)17-20/h3-11,17,23,26H,12-16,18H2,1-2H3","InChIKey":"WLHCNEPBQJOHKW-UHFFFAOYSA-N","Average Mass":350.506,"Monoisotopic Mass":350.23581}
{"CAS":"1072-63-5","Substance Name":"1H-Imidazole, 1-ethenyl-","IUPAC Name":"1-Ethenyl-1H-imidazole","Molecular Formula":"C5H6N2","SMILES":"C=CN1C=CN=C1","InChI":"InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2","InChIKey":"OSSNTDFYBPYIEC-UHFFFAOYSA-N","Average Mass":94.117,"Monoisotopic Mass":94.0531}
{"CAS":"7787-71-5","Substance Name":"Bromine trifluoride","IUPAC Name":"Trifluoro-lambda~3~-bromane","Molecular Formula":"BrF3","SMILES":"F[Br](F)F","InChI":"InChI=1S/BrF3/c2-1(3)4","InChIKey":"FQFKTKUFHWNTBN-UHFFFAOYSA-N","Average Mass":136.899,"Monoisotopic Mass":135.91355}
{"CAS":"12052-19-6","Substance Name":"Tungsten(II) chloride hexamer (W6Cl12)"}
{"CAS":"952234-37-6","Substance Name":"1H-Imidazole-1-sulfonyl azide","IUPAC Name":"1H-Imidazole-1-sulfonyl azide","Molecular Formula":"C3H3N5O2S","SMILES":"[N-]=[N+]=NS(=O)(=O)N1C=CN=C1","InChI":"InChI=1S/C3H3N5O2S/c4-6-7-11(9,10)8-2-1-5-3-8/h1-3H","InChIKey":"GFRDSYFROJUKBF-UHFFFAOYSA-N","Average Mass":173.15,"Monoisotopic Mass":173.00075}
{"CAS":"3687-18-1","Substance Name":"Tramiprosate","IUPAC Name":"3-Aminopropane-1-sulfonic acid","Molecular Formula":"C3H9NO3S","SMILES":"NCCCS(O)(=O)=O","InChI":"InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)","InChIKey":"SNKZJIOFVMKAOJ-UHFFFAOYSA-N","Average Mass":139.17,"Monoisotopic Mass":139.03031}
{"CAS":"55-92-5","Substance Name":"Methacholine","IUPAC Name":"2-(Acetyloxy)-N,N,N-trimethylpropan-1-aminium","Molecular Formula":"C8H18NO2","SMILES":"CC(C[N+](C)(C)C)OC(C)=O","InChI":"InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1","InChIKey":"NZWOPGCLSHLLPA-UHFFFAOYSA-N","Average Mass":160.236,"Monoisotopic Mass":160.13321}
{"CAS":"114-63-6","Substance Name":"Benzoic acid, 4-hydroxy-, monosodium salt","IUPAC Name":"Sodium 4-hydroxybenzoate","Molecular Formula":"C7H5NaO3","SMILES":"[Na+].OC1=CC=C(C=C1)C([O-])=O","InChI":"InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1","InChIKey":"ZLVSYODPTJZFMK-UHFFFAOYSA-M","Average Mass":160.104,"Monoisotopic Mass":160.01364}
{"CAS":"4225-32-5","Substance Name":"5,7-Dimethoxy-2-(4-methoxyphenyl)chromane","IUPAC Name":"5,7-Dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran","Molecular Formula":"C18H20O4","SMILES":"COC1=CC=C(C=C1)C1CCC2=C(O1)C=C(OC)C=C2OC","InChI":"InChI=1/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3","InChIKey":"NODOVAFZWHOGIU-UHFFFAOYSA-N","Average Mass":300.354,"Monoisotopic Mass":300.13616}
{"CAS":"110-15-6","Substance Name":"Butanedioic acid","IUPAC Name":"Butanedioic acid","Molecular Formula":"C4H6O4","SMILES":"OC(=O)CCC(O)=O","InChI":"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","InChIKey":"KDYFGRWQOYBRFD-UHFFFAOYSA-N","Average Mass":118.088,"Monoisotopic Mass":118.02661}
{"CAS":"62755-21-9","Substance Name":"Magnesium laureth 2-sulfate","Molecular Formula":"(C2H4O)n(C2H4)nC24H50MgO9S2","SMILES":"[Mg++].CCCCCCCCCCCCOCCOS([O-])(=O)=O.CCCCCCCCCCCCOCCOS([O-])(=O)=O |lp:13:2,16:2,18:3,19:2,20:2,33:2,36:2,38:3,39:2,40:2,Sg:n:34,35::eu,Sg:n:14,15,16::eu|","InChI":"InChI=1S/2C14H30O5S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2*2-14H2,1H3,(H,15,16,17);/q;;+2/p-2"}
{"CAS":"108333-82-0","Substance Name":"beta-Alanylhistidine","IUPAC Name":"beta-Alanylhistidine","Molecular Formula":"C9H14N4O3","SMILES":"NCCC(=O)NC(CC1=CN=CN1)C(O)=O","InChI":"InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)","InChIKey":"CQOVPNPJLQNMDC-UHFFFAOYSA-N","Average Mass":226.236,"Monoisotopic Mass":226.10659}
{"CAS":"495399-09-2","Substance Name":"Saroglitazar","IUPAC Name":"(2S)-2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid","Molecular Formula":"C25H29NO4S","SMILES":"CCO[C@@H](CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C(O)=O","InChI":"InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1","InChIKey":"MRWFZSLZNUJVQW-DEOSSOPVSA-N","Average Mass":439.57,"Monoisotopic Mass":439.18173}
{"CAS":"335148-45-3","Substance Name":"Budiodarone","Molecular Formula":"C27H31I2NO5","SMILES":"CC[C@H](C)OC(=O)CC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2","InChI":"InChI=1/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/s2","InChIKey":"ZXOSVKYCXLTVGS-AGDOHHJYNA-N","Average Mass":703.356,"Monoisotopic Mass":703.02916}
{"CAS":"2551-62-4","Substance Name":"Sulfur fluoride (SF6)","IUPAC Name":"Hexafluoro-lambda~6~-sulfane","Molecular Formula":"F6S","SMILES":"FS(F)(F)(F)(F)F","InChI":"InChI=1S/F6S/c1-7(2,3,4,5)6","InChIKey":"SFZCNBIFKDRMGX-UHFFFAOYSA-N","Average Mass":146.05,"Monoisotopic Mass":145.96249}
{"CAS":"143-52-2","Substance Name":"Metopon","IUPAC Name":"3-Hydroxy-5beta,17-dimethyl-4,5-epoxymorphinan-6-one","Molecular Formula":"C18H21NO3","SMILES":"CN1CC[C@@]23[C@H]4CCC(=O)[C@]2(C)OC2=C(O)C=CC(C[C@@H]14)=C32","InChI":"InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1","InChIKey":"NPZXCTIHHUUEEJ-CMKMFDCUSA-N","Average Mass":299.37,"Monoisotopic Mass":299.15214}
{"CAS":"103129-82-4","Substance Name":"Levamlodipine","IUPAC Name":"3-Ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C20H25ClN2O5","SMILES":"CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1C1=C(Cl)C=CC=C1)C(=O)OC","InChI":"InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1","InChIKey":"HTIQEAQVCYTUBX-KRWDZBQOSA-N","Average Mass":408.88,"Monoisotopic Mass":408.1452}
{"CAS":"509-67-1","Substance Name":"Pholcodine","IUPAC Name":"17-Methyl-3-[2-(morpholin-4-yl)ethoxy]-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol","Molecular Formula":"C23H30N2O4","SMILES":"CN1CC[C@]23[C@H]4OC5=C(OCCN6CCOCC6)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35","InChI":"InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1","InChIKey":"GPFAJKDEDBRFOS-FKQDBXSBSA-N","Average Mass":398.503,"Monoisotopic Mass":398.22056}
{"CAS":"488-11-9","Substance Name":"Mucobromic acid","IUPAC Name":"(2Z)-2,3-Dibromo-4-oxobut-2-enoic acid","Molecular Formula":"C4H2Br2O3","SMILES":"OC(=O)C(\\Br)=C(\\Br)C=O","InChI":"InChI=1S/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-","InChIKey":"NCNYEGJDGNOYJX-IHWYPQMZSA-N","Average Mass":257.865,"Monoisotopic Mass":255.83707}
{"CAS":"467459-31-0","Substance Name":"2-(6-Fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine","Molecular Formula":"C20H19F5N2O","SMILES":"FC(F)C(F)(F)COC1=CC=CC(CNCCC2=CNC3=C2C=CC(F)=C3)=C1","InChI":"InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2","InChIKey":"YBAWYTYNMZWMMJ-UHFFFAOYSA-N","Average Mass":398.377,"Monoisotopic Mass":398.14175}
{"CAS":"3615-41-6","Substance Name":"L-Rhamnose","IUPAC Name":"6-Deoxy-L-mannose","Molecular Formula":"C6H12O5","SMILES":"C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1","InChIKey":"PNNNRSAQSRJVSB-BXKVDMCESA-N","Average Mass":164.157,"Monoisotopic Mass":164.06847}
{"CAS":"109944-15-2","Substance Name":"Kifunensine","IUPAC Name":"(5R,6R,7S,8R,8aS)-6,7,8-Trihydroxy-5-(hydroxymethyl)hexahydroimidazo[1,2-a]pyridine-2,3-dione","Molecular Formula":"C8H12N2O6","SMILES":"[H][C@]12NC(=O)C(=O)N1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O","InChI":"InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1","InChIKey":"OIURYJWYVIAOCW-PQMKYFCFSA-N","Average Mass":232.192,"Monoisotopic Mass":232.06954}
{"CAS":"22350-70-5","Substance Name":"(S)-N-(4-((Aminoiminomethyl)amino)-1-carboxybutyl)-D-glutamic acid","IUPAC Name":"N-[(1S)-4-Carbamimidamido-1-carboxybutyl]-D-glutamic acid","Molecular Formula":"C11H20N4O6","SMILES":"NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1","InChIKey":"LMKYZBGVKHTLTN-NKWVEPMBSA-N","Average Mass":304.303,"Monoisotopic Mass":304.13828}
{"CAS":"1273-89-8","Substance Name":"Ethylferrocene","IUPAC Name":"Iron(2+) cyclopenta-2,4-dien-1-ide 2-ethylcyclopenta-2,4-dien-1-ide (1/1/1)","Molecular Formula":"C12H14Fe","SMILES":"[Fe++].[CH-]1C=CC=C1.CCC1=CC=C[CH-]1","InChI":"InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;/q2*-1;+2","InChIKey":"FCNXGBYXGSKCDG-UHFFFAOYSA-N","Average Mass":214.089,"Monoisotopic Mass":214.04449}
{"CAS":"8050-81-5","Substance Name":"Simethicone"}
{"CAS":"1037624-75-1","Substance Name":"Bemcentinib","IUPAC Name":"1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N~3~-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine","Molecular Formula":"C30H34N8","SMILES":"NC1=NC(NC2=CC3=C(CC[C@@H](CC3)N3CCCC3)C=C2)=NN1C1=NN=C2C(CCCC3=CC=CC=C23)=C1","InChI":"InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1","InChIKey":"KXMZDGSRSGHMMK-VWLOTQADSA-N","Average Mass":506.658,"Monoisotopic Mass":506.29064}
{"CAS":"5567-15-7","Substance Name":"C.I. Pigment Yellow 83","IUPAC Name":"2,2'-[(3,3'-Dichloro[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis[N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide]","Molecular Formula":"C36H32Cl4N6O8","SMILES":"COC1=CC(NC(=O)C(N=NC2=CC=C(C=C2Cl)C2=CC(Cl)=C(C=C2)N=NC(C(C)=O)C(=O)NC2=CC(OC)=C(Cl)C=C2OC)C(C)=O)=C(OC)C=C1Cl","InChI":"InChI=1S/C36H32Cl4N6O8/c1-17(47)33(35(49)41-27-15-29(51-3)23(39)13-31(27)53-5)45-43-25-9-7-19(11-21(25)37)20-8-10-26(22(38)12-20)44-46-34(18(2)48)36(50)42-28-16-30(52-4)24(40)14-32(28)54-6/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)","InChIKey":"NKXPXRNUMARIMZ-UHFFFAOYSA-N","Average Mass":818.49,"Monoisotopic Mass":816.10357}
{"CAS":"5714-22-7","Substance Name":"Disulfur decafluoride","IUPAC Name":"1,1,1,1,1,2,2,2,2,2-Decafluoro-1lambda~6~,2lambda~6~-disulfane","Molecular Formula":"F10S2","SMILES":"FS(F)(F)(F)(F)S(F)(F)(F)(F)F","InChI":"InChI=1S/F10S2/c1-11(2,3,4,5)12(6,7,8,9)10","InChIKey":"BPFZRKQDXVZTFD-UHFFFAOYSA-N","Average Mass":254.1,"Monoisotopic Mass":253.92817}
{"CAS":"1313-99-1","Substance Name":"Nickel (II) oxide","IUPAC Name":"Nickel(2+) oxide","Molecular Formula":"NiO","SMILES":"[O--].[Ni++]","InChI":"InChI=1S/Ni.O/q+2;-2","InChIKey":"KVAWBJDCAFOHRG-UHFFFAOYSA-N","Average Mass":74.692,"Monoisotopic Mass":73.93026}
{"CAS":"1225617-18-4","Substance Name":"4-Methylethcathinone","IUPAC Name":"2-(Ethylamino)-1-(4-methylphenyl)propan-1-one","Molecular Formula":"C12H17NO","SMILES":"CCNC(C)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C12H17NO/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3","InChIKey":"ZOXZWYWOECCBSH-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"365462-23-3","Substance Name":"Darexaban","Molecular Formula":"C27H30N4O4","SMILES":"COC1=CC=C(C=C1)C(=O)NC1=C(NC(=O)C2=CC=C(C=C2)N2CCCN(C)CC2)C(O)=CC=C1","InChI":"InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)","InChIKey":"IJNIQYINMSGIPS-UHFFFAOYSA-N","Average Mass":474.561,"Monoisotopic Mass":474.2267}
{"CAS":"192725-17-0","Substance Name":"Lopinavir","IUPAC Name":"(2S)-N-{(2S,4S,5S)-5-[2-(2,6-Dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide","Molecular Formula":"C37H48N4O5","SMILES":"CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1","InChI":"InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1","InChIKey":"KJHKTHWMRKYKJE-SUGCFTRWSA-N","Average Mass":628.814,"Monoisotopic Mass":628.36247}
{"CAS":"303-45-7","Substance Name":"Gossypol","IUPAC Name":"1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)[2,2'-binaphthalene]-8,8'-dicarbaldehyde","Molecular Formula":"C30H30O8","SMILES":"CC(C)C1=C(O)C(O)=C(C=O)C2=C(O)C(=C(C)C=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C","InChI":"InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3","InChIKey":"QBKSWRVVCFFDOT-UHFFFAOYSA-N","Average Mass":518.562,"Monoisotopic Mass":518.19407}
{"CAS":"86197-47-9","Substance Name":"Dopexamine","IUPAC Name":"4-[2-({6-[(2-Phenylethyl)amino]hexyl}amino)ethyl]benzene-1,2-diol","Molecular Formula":"C22H32N2O2","SMILES":"OC1=C(O)C=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2","InChIKey":"RYBJORHCUPVNMB-UHFFFAOYSA-N","Average Mass":356.51,"Monoisotopic Mass":356.24638}
{"CAS":"27973-72-4","Substance Name":"Pederin","IUPAC Name":"(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-Dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (non-preferred nam\ne)","Molecular Formula":"C25H45NO9","SMILES":"COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@@H](NC(=O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC)OC","InChI":"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","InChIKey":"ZNEZZONMADKYTB-VRCUBXEUSA-N","Average Mass":503.633,"Monoisotopic Mass":503.30943}
{"CAS":"69175-77-5","Substance Name":"Losindole","IUPAC Name":"(3aS,4R,9aR)-6-Chloro-2-methyl-4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole","Molecular Formula":"C19H20ClN","SMILES":"CN1C[C@@H]2CC3=C(C=C(Cl)C=C3)[C@H]([C@@H]2C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19+/m0/s1","InChIKey":"ZHKXDUQRKZQCQV-KFKAGJAMSA-N","Average Mass":297.83,"Monoisotopic Mass":297.12843}
{"CAS":"13058-67-8","Substance Name":"Lucimycin","IUPAC Name":"(1R,3S,5R,7R,8E,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-12-butyl-1,3,26-trihydroxy-10-oxo-6,11,28-trioxatricyclo[22.3.1.0~5,7~]octacosa-8,14,16,18,20-penta\nene-25-carboxylic acid","Molecular Formula":"C36H53NO13","SMILES":"[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\\C=C\\C=C\\C=C\\C=C\\CC(CCCC)OC(=O)\\C=C\\[C@H]1O2)O3","InChI":"InChI=1S/C36H53NO13/c1-3-4-12-23-13-10-8-6-5-7-9-11-14-24(48-35-33(42)31(37)32(41)21(2)46-35)18-28-30(34(43)44)25(39)20-36(45,50-28)19-22(38)17-27-26(49-27)15-16-29(40)47-23/h5-11,14-16,21-28,30-33,35,38-39,41-42,45H,3-4,12-13,17-20,37H2,1-2H3,(H,43,44)/b6-5+,9-7+,10-8+,14-11+,16-15+/t21-,22+,23?,24+,25+,26-,27-,28+,30-,31+,32-,33+,35+,36-/m1/s1","InChIKey":"MUAOHYJGHYFDSA-YZMLMZOASA-N","Average Mass":707.814,"Monoisotopic Mass":707.35169}
{"CAS":"51680-56-9","Substance Name":"Zirconium carbide"}
{"CAS":"481-96-9","Substance Name":"17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate","IUPAC Name":"17beta-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate","Molecular Formula":"C18H24O5S","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1","InChIKey":"QZIGLSSUDXBTLJ-ZBRFXRBCSA-N","Average Mass":352.45,"Monoisotopic Mass":352.13445}
{"CAS":"106073-01-2","Substance Name":"Taniplon","IUPAC Name":"5-Methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydroimidazo[1,2-a]quinazoline","Molecular Formula":"C14H15N5O2","SMILES":"COC1=NC2=NC(=CN2C2=C1CCCC2)C1=NOC(C)=N1","InChI":"InChI=1S/C14H15N5O2/c1-8-15-12(18-21-8)10-7-19-11-6-4-3-5-9(11)13(20-2)17-14(19)16-10/h7H,3-6H2,1-2H3","InChIKey":"OYKONKGGKFFMDV-UHFFFAOYSA-N","Average Mass":285.307,"Monoisotopic Mass":285.12257}
{"CAS":"191471-52-0","Substance Name":"(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid","IUPAC Name":"(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid","Molecular Formula":"C7H9NO5","SMILES":"[H][C@@]12OC[C@@](N)(C(O)=O)[C@]1([H])[C@H]2C(O)=O","InChI":"InChI=1S/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1","InChIKey":"YASVRZWVUGJELU-MDASVERJSA-N","Average Mass":187.151,"Monoisotopic Mass":187.04807}
{"CAS":"50-76-0","Substance Name":"Actinomycin D","IUPAC Name":"2-Amino-4,6-dimethyl-3-oxo-N~1~,N~9~-bis(6S,9R,10S,13R,18aS)[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-ph\nenoxazine-1,9-dicarboxamide","Molecular Formula":"C62H86N12O16","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C","InChI":"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1","InChIKey":"RJURFGZVJUQBHK-IIXSONLDSA-N","Average Mass":1255.438,"Monoisotopic Mass":1254.62847}
{"CAS":"30286-75-0","Substance Name":"Oxitropium bromide","IUPAC Name":"(1R,2R,4S,5S,7s,9S)-9-Ethyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium bromide","Molecular Formula":"C19H26BrNO4","SMILES":"[Br-].CC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1","InChI":"InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13-,14-,15-,16+,17-,18+,20?;/m1./s1","InChIKey":"LCELQERNWLBPSY-KHSTUMNDSA-M","Average Mass":412.324,"Monoisotopic Mass":411.10452}
{"CAS":"NOCAS_1337158","Substance Name":"JWH-171","Molecular Formula":"C25H24","SMILES":"CCCCCC1=CC(=CC2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C25H24/c1-2-3-4-11-21-18-22(25-16-8-7-15-24(21)25)17-20-13-9-12-19-10-5-6-14-23(19)20/h5-10,12-18H,2-4,11H2,1H3","InChIKey":"FPESBQVTVSBBSE-UHFFFAOYSA-N","Average Mass":324.467,"Monoisotopic Mass":324.1878}
{"CAS":"146276-34-8","Substance Name":"(4alpha,5alpha,23S)-4,23-Dimethylergostane","Molecular Formula":"C30H54","SMILES":"CC(C)[C@@H](C)[C@@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)CCC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C30H54/c1-19(2)23(6)21(4)18-22(5)26-13-14-27-24-11-12-25-20(3)10-9-16-29(25,7)28(24)15-17-30(26,27)8/h19-28H,9-18H2,1-8H3/t20-,21+,22-,23-,24+,25+,26-,27+,28+,29+,30-/m1/s1","InChIKey":"YISIWADHCLSOOJ-WQVBPNTCSA-N","Average Mass":414.762,"Monoisotopic Mass":414.42255}
{"CAS":"79794-75-5","Substance Name":"Loratadine","IUPAC Name":"Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate","Molecular Formula":"C22H23ClN2O2","SMILES":"CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2","InChI":"InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3","InChIKey":"JCCNYMKQOSZNPW-UHFFFAOYSA-N","Average Mass":382.89,"Monoisotopic Mass":382.14481}
{"CAS":"153322-05-5","Substance Name":"Lanicemine","IUPAC Name":"(1S)-1-Phenyl-2-(pyridin-2-yl)ethan-1-amine","Molecular Formula":"C13H14N2","SMILES":"N[C@@H](CC1=CC=CC=N1)C1=CC=CC=C1","InChI":"InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1","InChIKey":"FWUQWDCOOWEXRY-ZDUSSCGKSA-N","Average Mass":198.269,"Monoisotopic Mass":198.1157}
{"CAS":"135-20-6","Substance Name":"Cupferron","IUPAC Name":"Ammonium 2-oxo-1-phenylhydrazin-1-olate","Molecular Formula":"C6H9N3O2","SMILES":"[NH4+].[O-]N(N=O)C1=CC=CC=C1","InChI":"InChI=1S/C6H5N2O2.H3N/c9-7-8(10)6-4-2-1-3-5-6;/h1-5H;1H3/q-1;/p+1","InChIKey":"GDEBSAWXIHEMNF-UHFFFAOYSA-O","Average Mass":155.157,"Monoisotopic Mass":155.06948}
{"CAS":"698-70-4","Substance Name":"N,N-Dimethyl-4-iodoaniline","IUPAC Name":"4-Iodo-N,N-dimethylaniline","Molecular Formula":"C8H10IN","SMILES":"CN(C)C1=CC=C(I)C=C1","InChI":"InChI=1S/C8H10IN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3","InChIKey":"QYOPPZJZMFMBDN-UHFFFAOYSA-N","Average Mass":247.079,"Monoisotopic Mass":246.98579}
{"CAS":"919797-20-9","Substance Name":"25I-NBOH","IUPAC Name":"2-({[2-(4-Iodo-2,5-dimethoxyphenyl)ethyl]amino}methyl)phenol","Molecular Formula":"C17H20INO3","SMILES":"COC1=CC(I)=C(OC)C=C1CCNCC1=CC=CC=C1O","InChI":"InChI=1S/C17H20INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3","InChIKey":"FEUZHYRXGQTBRO-UHFFFAOYSA-N","Average Mass":413.255,"Monoisotopic Mass":413.04879}
{"CAS":"68-88-2","Substance Name":"Hydroxyzine","IUPAC Name":"2-(2-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol","Molecular Formula":"C21H27ClN2O2","SMILES":"OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2","InChIKey":"ZQDWXGKKHFNSQK-UHFFFAOYSA-N","Average Mass":374.91,"Monoisotopic Mass":374.17611}
{"CAS":"13569-63-6","Substance Name":"Rhenium chloride (ReCl3)","IUPAC Name":"Rhenium(3+) trichloride","Molecular Formula":"Cl3Re","SMILES":"[Cl-].[Cl-].[Cl-].[Re+3]","InChI":"InChI=1S/3ClH.Re/h3*1H;/q;;;+3/p-3","InChIKey":"LOIHSHVELSAXQN-UHFFFAOYSA-K","Average Mass":292.56,"Monoisotopic Mass":291.86231}
{"CAS":"NOCAS_861910","Substance Name":"2‐Amino‐5‐(carbamoylamino)pentanoic acid","IUPAC Name":"N~5~-Carbamoylornithine","Molecular Formula":"C6H13N3O3","SMILES":"NC(CCCNC(N)=O)C(O)=O","InChI":"InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)","InChIKey":"RHGKLRLOHDJJDR-UHFFFAOYSA-N","Average Mass":175.188,"Monoisotopic Mass":175.09569}
{"CAS":"540-54-5","Substance Name":"1-Chloropropane","IUPAC Name":"1-Chloropropane","Molecular Formula":"C3H7Cl","SMILES":"CCCCl","InChI":"InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3","InChIKey":"SNMVRZFUUCLYTO-UHFFFAOYSA-N","Average Mass":78.54,"Monoisotopic Mass":78.02363}
{"CAS":"23918-98-1","Substance Name":"Eritadenine","IUPAC Name":"(2R,3R)-4-(6-Amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid","Molecular Formula":"C9H11N5O4","SMILES":"NC1=C2N=CN(C[C@@H](O)[C@@H](O)C(O)=O)C2=NC=N1","InChI":"InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1","InChIKey":"LIEMBEWXEZJEEZ-INEUFUBQSA-N","Average Mass":253.218,"Monoisotopic Mass":253.0811}
{"CAS":"60668-24-8","Substance Name":"Alafosfalin","IUPAC Name":"N-[(1R)-1-Phosphonoethyl]-L-alaninamide","Molecular Formula":"C5H13N2O4P","SMILES":"C[C@H](N)C(=O)N[C@@H](C)P(O)(O)=O","InChI":"InChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4+/m0/s1","InChIKey":"BHAYDBSYOBONRV-IUYQGCFVSA-N","Average Mass":196.143,"Monoisotopic Mass":196.06129}
{"CAS":"102625-70-7","Substance Name":"Pantoprazole","IUPAC Name":"5-(Difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-benzimidazole","Molecular Formula":"C16H15F2N3O4S","SMILES":"COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=CC(OC(F)F)=C3)=NC=C1","InChI":"InChI=1/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)","InChIKey":"IQPSEEYGBUAQFF-UHFFFAOYSA-N","Average Mass":383.37,"Monoisotopic Mass":383.07513}
{"CAS":"4026-23-7","Substance Name":"Benzocyclobutadiene","IUPAC Name":"Bicyclo[4.2.0]octa-1,3,5,7-tetraene","Molecular Formula":"C8H6","SMILES":"C1=CC2=CC=CC=C12","InChI":"InChI=1S/C8H6/c1-2-4-8-6-5-7(8)3-1/h1-6H","InChIKey":"WHEATZOONURNGF-UHFFFAOYSA-N","Average Mass":102.136,"Monoisotopic Mass":102.04695}
{"CAS":"97886-45-8","Substance Name":"Dithiopyr","IUPAC Name":"S~3~,S~5~-Dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate","Molecular Formula":"C15H16F5NO2S2","SMILES":"CSC(=O)C1=C(N=C(C(C(=O)SC)=C1CC(C)C)C(F)(F)F)C(F)F","InChI":"InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3","InChIKey":"YUBJPYNSGLJZPQ-UHFFFAOYSA-N","Average Mass":401.41,"Monoisotopic Mass":401.05426}
{"CAS":"1629052-58-9","Substance Name":"(2E)-3-[4-({[(Adamantan-1-yl)methyl](methyl)amino}methyl)phenyl]-N-hydroxyprop-2-enamide","Molecular Formula":"C22H30N2O2","SMILES":"CN(CC1=CC=C(\\C=C\\C(=O)NO)C=C1)CC12CC3CC(CC(C3)C1)C2","InChI":"InChI=1S/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/b7-6+","InChIKey":"WNIDBXBLQFPAJA-VOTSOKGWSA-N","Average Mass":354.494,"Monoisotopic Mass":354.23073}
{"CAS":"1415750-28-5","Substance Name":"1-(5-Methoxy-2,3-dihydro-1H-inden-1-yl)methanamine","Molecular Formula":"C11H15NO","SMILES":"COC1=CC2=C(C=C1)C(CN)CC2","InChI":"InChI=1/C11H15NO/c1-13-10-4-5-11-8(6-10)2-3-9(11)7-12/h4-6,9H,2-3,7,12H2,1H3","InChIKey":"WPBKCMLYKMDWRD-UHFFFAOYNA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"121-75-5","Substance Name":"Malathion","IUPAC Name":"Diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate","Molecular Formula":"C10H19O6PS2","SMILES":"CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC","InChI":"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3","InChIKey":"JXSJBGJIGXNWCI-UHFFFAOYSA-N","Average Mass":330.35,"Monoisotopic Mass":330.03607}
{"CAS":"115-21-9","Substance Name":"Ethyl silicon trichloride","IUPAC Name":"Trichloro(ethyl)silane","Molecular Formula":"C2H5Cl3Si","SMILES":"CC[Si](Cl)(Cl)Cl","InChI":"InChI=1S/C2H5Cl3Si/c1-2-6(3,4)5/h2H2,1H3","InChIKey":"ZOYFEXPFPVDYIS-UHFFFAOYSA-N","Average Mass":163.5,"Monoisotopic Mass":161.92261}
{"CAS":"107-16-4","Substance Name":"Hydroxyacetonitrile","IUPAC Name":"Hydroxyacetonitrile","Molecular Formula":"C2H3NO","SMILES":"OCC#N","InChI":"InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2","InChIKey":"LTYRAPJYLUPLCI-UHFFFAOYSA-N","Average Mass":57.052,"Monoisotopic Mass":57.02146}
{"CAS":"100-06-1","Substance Name":"4'-Methoxyacetophenone","IUPAC Name":"1-(4-Methoxyphenyl)ethan-1-one","Molecular Formula":"C9H10O2","SMILES":"COC1=CC=C(C=C1)C(C)=O","InChI":"InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3","InChIKey":"NTPLXRHDUXRPNE-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"109-02-4","Substance Name":"4-Methylmorpholine","IUPAC Name":"4-Methylmorpholine","Molecular Formula":"C5H11NO","SMILES":"CN1CCOCC1","InChI":"InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3","InChIKey":"SJRJJKPEHAURKC-UHFFFAOYSA-N","Average Mass":101.149,"Monoisotopic Mass":101.08406}
{"CAS":"1031727-34-0","Substance Name":"14-Norpseurotin A","Molecular Formula":"C21H23NO8","SMILES":"CO[C@]1(NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)\\C=C/C)=C(C)C2=O)[C@H]1O)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C21H23NO8/c1-4-8-13(23)14(24)15-11(2)16(25)20(30-15)18(27)21(29-3,22-19(20)28)17(26)12-9-6-5-7-10-12/h4-10,13-14,18,23-24,27H,1-3H3,(H,22,28)/b8-4-/t13-,14-,18+,20+,21+/m0/s1","InChIKey":"FCGCMRDADMTJIM-LFDIKFNASA-N","Average Mass":417.414,"Monoisotopic Mass":417.14237}
{"CAS":"362-07-2","Substance Name":"2-Methoxyestradiol","IUPAC Name":"2-Methoxyestra-1(10),2,4-triene-3,17beta-diol","Molecular Formula":"C19H26O3","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1","InChIKey":"CQOQDQWUFQDJMK-SSTWWWIQSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"1137-04-8","Substance Name":"5-Methoxy-alpha-methyltryptamine","IUPAC Name":"1-(5-Methoxy-1H-indol-3-yl)propan-2-amine","Molecular Formula":"C12H16N2O","SMILES":"COC1=CC=C2NC=C(CC(C)N)C2=C1","InChI":"InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3","InChIKey":"OGNJZVNNKBZFRM-UHFFFAOYSA-N","Average Mass":204.273,"Monoisotopic Mass":204.12626}
{"CAS":"108-98-5","Substance Name":"Benzenethiol","IUPAC Name":"Benzenethiol","Molecular Formula":"C6H6S","SMILES":"SC1=CC=CC=C1","InChI":"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","InChIKey":"RMVRSNDYEFQCLF-UHFFFAOYSA-N","Average Mass":110.17,"Monoisotopic Mass":110.01902}
{"CAS":"519-02-8","Substance Name":"Matrine","IUPAC Name":"Matridin-15-one","Molecular Formula":"C15H24N2O","SMILES":"[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H]","InChI":"InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1","InChIKey":"ZSBXGIUJOOQZMP-JLNYLFASSA-N","Average Mass":248.37,"Monoisotopic Mass":248.18886}
{"CAS":"1445569-01-6","Substance Name":"4,4'-Dimethylaminorex","Molecular Formula":"C11H14N2O","SMILES":"CC1N=C(N)OC1C1=CC=C(C)C=C1","InChI":"InChI=1/C11H14N2O/c1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10/h3-6,8,10H,1-2H3,(H2,12,13)","InChIKey":"NPILLHMQNMXXTL-UHFFFAOYNA-N","Average Mass":190.246,"Monoisotopic Mass":190.11061}
{"CAS":"7432-25-9","Substance Name":"Etaqualone","IUPAC Name":"3-(2-Ethylphenyl)-2-methylquinazolin-4(3H)-one","Molecular Formula":"C17H16N2O","SMILES":"CCC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O","InChI":"InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3","InChIKey":"UVTJKLLUVOTSOB-UHFFFAOYSA-N","Average Mass":264.328,"Monoisotopic Mass":264.12626}
{"CAS":"14013-15-1","Substance Name":"Manganese molybdenum oxide (MnMoO4)","Molecular Formula":"MnMoO4","SMILES":"[Mn++].[O-][Mo]([O-])(=O)=O","InChI":"InChI=1S/Mn.Mo.4O/q+2;;;;2*-1","InChIKey":"QYZFLCQIQOHNTP-UHFFFAOYSA-N","Average Mass":214.88,"Monoisotopic Mass":216.82311}
{"CAS":"126766-32-3","Substance Name":"Methyl 4-[(3,4-dichlorophenyl)acetyl]-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate (2E)-2-butenedioate (1:1)","IUPAC Name":"(2E)-But-2-enedioic acid--methyl 4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate (1/1)","Molecular Formula":"C23H29Cl2N3O7","SMILES":"OC(=O)\\C=C\\C(O)=O.COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+","InChIKey":"ABTNETSDXZBJTE-WLHGVMLRSA-N","Average Mass":530.4,"Monoisotopic Mass":529.13826}
{"CAS":"629-25-4","Substance Name":"Sodium dodecanoate","IUPAC Name":"Sodium dodecanoate","Molecular Formula":"C12H23NaO2","SMILES":"[Na+].CCCCCCCCCCCC([O-])=O","InChI":"InChI=1S/C12H24O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2-11H2,1H3,(H,13,14);/q;+1/p-1","InChIKey":"BTURAGWYSMTVOW-UHFFFAOYSA-M","Average Mass":222.304,"Monoisotopic Mass":222.15957}
{"CAS":"55-22-1","Substance Name":"Isonicotinic acid","IUPAC Name":"Pyridine-4-carboxylic acid","Molecular Formula":"C6H5NO2","SMILES":"OC(=O)C1=CC=NC=C1","InChI":"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","InChIKey":"TWBYWOBDOCUKOW-UHFFFAOYSA-N","Average Mass":123.111,"Monoisotopic Mass":123.03203}
{"CAS":"919-94-8","Substance Name":"Butane, 2-ethoxy-2-methyl-","IUPAC Name":"2-Ethoxy-2-methylbutane","Molecular Formula":"C7H16O","SMILES":"CCOC(C)(C)CC","InChI":"InChI=1S/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3","InChIKey":"KFRVYYGHSPLXSZ-UHFFFAOYSA-N","Average Mass":116.204,"Monoisotopic Mass":116.12011}
{"CAS":"83166-17-0","Substance Name":"Tampramine","IUPAC Name":"N,N-Dimethyl-3-(6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine","Molecular Formula":"C23H24N4","SMILES":"CN(C)CCCN1C2=CC=CC=C2C(=NC2=C1N=CC=C2)C1=CC=CC=C1","InChI":"InChI=1S/C23H24N4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27/h3-8,10-15H,9,16-17H2,1-2H3","InChIKey":"WRHGGQFJPWBBTG-UHFFFAOYSA-N","Average Mass":356.473,"Monoisotopic Mass":356.2001}
{"CAS":"956103-76-7","Substance Name":"Florbetapir F-18","IUPAC Name":"4-{(E)-2-[6-(2-{2-[2-(~18~F)Fluoroethoxy]ethoxy}ethoxy)pyridin-3-yl]ethenyl}-N-methylaniline","Molecular Formula":"C20H25[18F]N2O3","SMILES":"CNC1=CC=C(\\C=C\\C2=CN=C(OCCOCCOCC[18F])C=C2)C=C1","InChI":"InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1","InChIKey":"YNDIAUKFXKEXSV-CRYLGTRXSA-N","Average Mass":359.432,"Monoisotopic Mass":359.18745}
{"CAS":"16406-48-7","Substance Name":"Ruthenium carbonyl (Ru(CO)5)","Molecular Formula":"C5O5Ru","SMILES":"[O]#C[Ru](C#[O])(C#[O])(C#[O])C#[O]","InChI":"InChI=1S/5CO.Ru/c5*1-2;","InChIKey":"UMIQWFOHGPOVPP-UHFFFAOYSA-N","Average Mass":241.12,"Monoisotopic Mass":241.87892}
{"CAS":"9003-11-6","Substance Name":"Poloxalene"}
{"CAS":"497-37-0","Substance Name":"exo-Norborneol","IUPAC Name":"(1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ol","Molecular Formula":"C7H12O","SMILES":"O[C@@H]1C[C@H]2CC[C@@H]1C2","InChI":"InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5-,6+,7+/m0/s1","InChIKey":"ZQTYQMYDIHMKQB-RRKCRQDMSA-N","Average Mass":112.172,"Monoisotopic Mass":112.08881}
{"CAS":"53111-20-9","Substance Name":"(2-Methoxyphenyl)diphenylphosphine","IUPAC Name":"(2-Methoxyphenyl)(diphenyl)phosphane","Molecular Formula":"C19H17OP","SMILES":"COC1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H17OP/c1-20-18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3","InChIKey":"GBXNVYBGIFEOEM-UHFFFAOYSA-N","Average Mass":292.318,"Monoisotopic Mass":292.1017}
{"CAS":"675-20-7","Substance Name":"2-Piperidone","IUPAC Name":"Piperidin-2-one","Molecular Formula":"C5H9NO","SMILES":"O=C1CCCCN1","InChI":"InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)","InChIKey":"XUWHAWMETYGRKB-UHFFFAOYSA-N","Average Mass":99.133,"Monoisotopic Mass":99.06841}
{"CAS":"130320-48-8","Substance Name":"Aspirin mixture with Codeine","IUPAC Name":"2-(Acetyloxy)benzoic acid--3-methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol (1/1)","Molecular Formula":"C27H29NO7","SMILES":"CC(=O)OC1=CC=CC=C1C(O)=O.[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2O","InChI":"InChI=1S/C18H21NO3.C9H8O4/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-6,11-13,17,20H,7-9H2,1-2H3;2-5H,1H3,(H,11,12)/t11-,12+,13-,17-,18-;/m0./s1","InChIKey":"UESHVCAYLZYGOX-FFHNEAJVSA-N","Average Mass":479.529,"Monoisotopic Mass":479.1944}
{"CAS":"1013098-04-8","Substance Name":"(1R,6S)-1-(3,4-Dichlorophenyl)-6-(methoxymethyl)-4-azabicyclo(4.1.0)heptane","Molecular Formula":"C14H17Cl2NO","SMILES":"COC[C@@]12C[C@@]1(CCNC2)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m0/s1","InChIKey":"ICXJGCSEMJXNQF-KBPBESRZSA-N","Average Mass":286.2,"Monoisotopic Mass":285.06872}
{"CAS":"52763-30-1","Substance Name":"8-[5-(4-Fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-[1]benzopyrano[4,3-c]pyridin-10-ol","IUPAC Name":"8-[5-(4-Fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-[1]benzopyrano[4,3-c]pyridin-10-ol","Molecular Formula":"C28H32FNO2","SMILES":"CC(CCCC1=CC=C(F)C=C1)C1=CC(O)=C2C(OC(C)(C)C3=C2CN(CC#C)CC3)=C1","InChI":"InChI=1/C28H32FNO2/c1-5-14-30-15-13-24-23(18-30)27-25(31)16-21(17-26(27)32-28(24,3)4)19(2)7-6-8-20-9-11-22(29)12-10-20/h1,9-12,16-17,19,31H,6-8,13-15,18H2,2-4H3","InChIKey":"UIDOJGIFVOOMLY-UHFFFAOYSA-N","Average Mass":433.567,"Monoisotopic Mass":433.24171}
{"CAS":"67910-12-7","Substance Name":"11-Dehydro-thromboxane B2","Molecular Formula":"C20H32O6","SMILES":"CCCCC[C@@H](O)\\C=C\\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,18-/m1/s1","InChIKey":"KJYIVXDPWBUJBQ-SLQLHLDPSA-N","Average Mass":368.47,"Monoisotopic Mass":368.21989}
{"CAS":"153559-49-0","Substance Name":"Bexarotene","IUPAC Name":"4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid","Molecular Formula":"C24H28O2","SMILES":"CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C","InChI":"InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)","InChIKey":"NAVMQTYZDKMPEU-UHFFFAOYSA-N","Average Mass":348.486,"Monoisotopic Mass":348.20893}
{"CAS":"72648-88-5","Substance Name":"Cymegesolate","IUPAC Name":"17-(Acetyloxy)-6-methyl-20-oxopregna-4,6-dien-3beta-yl 3-cyclopentylpropanoate","Molecular Formula":"C32H46O5","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=C[C@H](CC[C@]12C)OC(=O)CCC1CCCC1","InChI":"InChI=1S/C32H46O5/c1-20-18-25-26(13-16-31(5)27(25)14-17-32(31,21(2)33)37-22(3)34)30(4)15-12-24(19-28(20)30)36-29(35)11-10-23-8-6-7-9-23/h18-19,23-27H,6-17H2,1-5H3/t24-,25+,26-,27-,30+,31-,32-/m0/s1","InChIKey":"WAHQVRCNDCHDIB-QZYSPNBYSA-N","Average Mass":510.715,"Monoisotopic Mass":510.33452}
{"CAS":"7532-39-0","Substance Name":"Phenylacetyl CoA","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} phenylethanethioate (non-preferred name)","Molecular Formula":"C29H42N7O17P3S","SMILES":"CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1","InChIKey":"ZIGIFDRJFZYEEQ-CECATXLMSA-N","Average Mass":885.67,"Monoisotopic Mass":885.15707}
{"CAS":"867178-11-8","Substance Name":"3-Hydroxycyclopent-1-ene-1-carboxylic acid","IUPAC Name":"3-Hydroxycyclopent-1-ene-1-carboxylic acid","Molecular Formula":"C6H8O3","SMILES":"OC1CCC(=C1)C(O)=O","InChI":"InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h3,5,7H,1-2H2,(H,8,9)","InChIKey":"VKJGQKRRULDFCI-UHFFFAOYSA-N","Average Mass":128.127,"Monoisotopic Mass":128.04734}
{"CAS":"805239-56-9","Substance Name":"PHTPP","IUPAC Name":"4-[2-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol","Molecular Formula":"C20H11F6N3O","SMILES":"OC1=CC=C(C=C1)C1=C2N=C(C=C(N2N=C1C1=CC=CC=C1)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C20H11F6N3O/c21-19(22,23)14-10-15(20(24,25)26)29-18(27-14)16(11-6-8-13(30)9-7-11)17(28-29)12-4-2-1-3-5-12/h1-10,30H","InChIKey":"AEZPAUSGTAHLOQ-UHFFFAOYSA-N","Average Mass":423.318,"Monoisotopic Mass":423.08063}
{"CAS":"98105-99-8","Substance Name":"Sarafloxacin","IUPAC Name":"6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C20H17F2N3O3","SMILES":"OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O","InChI":"InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)","InChIKey":"XBHBWNFJWIASRO-UHFFFAOYSA-N","Average Mass":385.371,"Monoisotopic Mass":385.1238}
{"CAS":"76-44-8","Substance Name":"Heptachlor","IUPAC Name":"1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene","Molecular Formula":"C10H5Cl7","SMILES":"ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl","InChI":"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H","InChIKey":"FRCCEHPWNOQAEU-UHFFFAOYSA-N","Average Mass":373.3,"Monoisotopic Mass":369.82109}
{"CAS":"5721-91-5","Substance Name":"Testosterone decanoate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl decanoate","Molecular Formula":"C29H46O3","SMILES":"CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1","InChIKey":"LBERVHLCXUMDOT-MPZZESAYSA-N","Average Mass":442.684,"Monoisotopic Mass":442.3447}
{"CAS":"NOCAS_901304","Substance Name":"Isoglutamine","IUPAC Name":"alpha-Glutamine","Molecular Formula":"C5H10N2O3","SMILES":"NC(CCC(O)=O)C(N)=O","InChI":"InChI=1/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)","InChIKey":"AEFLONBTGZFSGQ-UHFFFAOYSA-N","Average Mass":146.146,"Monoisotopic Mass":146.06914}
{"CAS":"71576-40-4","Substance Name":"Aptazapine","IUPAC Name":"2-Methyl-1,3,4,14b-tetrahydro-2H,10H-pyrazino[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepine","Molecular Formula":"C16H19N3","SMILES":"CN1CCN2C(C1)C1=CC=CN1CC1=CC=CC=C21","InChI":"InChI=1/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3","InChIKey":"MNHDDERDSNZCCK-UHFFFAOYSA-N","Average Mass":253.349,"Monoisotopic Mass":253.1579}
{"CAS":"212141-54-3","Substance Name":"Vatalanib","IUPAC Name":"N-(4-Chlorophenyl)-4-[(pyridin-4-yl)methyl]phthalazin-1-amine","Molecular Formula":"C20H15ClN4","SMILES":"ClC1=CC=C(NC2=NN=C(CC3=CC=NC=C3)C3=C2C=CC=C3)C=C1","InChI":"InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)","InChIKey":"YCOYDOIWSSHVCK-UHFFFAOYSA-N","Average Mass":346.82,"Monoisotopic Mass":346.09852}
{"CAS":"64860-67-9","Substance Name":"Valperinol","Molecular Formula":"C16H27NO4","SMILES":"[H][C@]12C[C@H](O)[C@@]3(CN4CCCCC4)O[C@]([H])(O[C@@H](OC)[C@@]13[H])[C@@H]2C","InChI":"InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-/m1/s1","InChIKey":"KZSHXABWNBVUTK-GBIHRFPISA-N","Average Mass":297.395,"Monoisotopic Mass":297.19401}
{"CAS":"NOCAS_1045538","Substance Name":"Isoemericellin","Molecular Formula":"C25H28O5","SMILES":"CC(C)=CCOC1=C(CO)C2=C(OC3=C(C(O)=C(CC=C(C)C)C=C3)C2=O)C=C1C","InChI":"InChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19-22(23(17)27)24(28)21-18(13-26)25(29-11-10-15(3)4)16(5)12-20(21)30-19/h6,8-10,12,26-27H,7,11,13H2,1-5H3","InChIKey":"MDBQNLFOBADTEY-UHFFFAOYSA-N","Average Mass":408.494,"Monoisotopic Mass":408.19367}
{"CAS":"827-61-2","Substance Name":"Aceclidine","IUPAC Name":"1-Azabicyclo[2.2.2]octan-3-yl acetate","Molecular Formula":"C9H15NO2","SMILES":"CC(=O)OC1CN2CCC1CC2","InChI":"InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3","InChIKey":"WRJPSSPFHGNBMG-UHFFFAOYSA-N","Average Mass":169.224,"Monoisotopic Mass":169.11028}
{"CAS":"749191-14-8","Substance Name":"3-Methyl-4,5-methylenedioxyamphetamine","Molecular Formula":"C11H15NO2","SMILES":"CC(N)CC1=CC2=C(OCO2)C(C)=C1","InChI":"InChI=1/C11H15NO2/c1-7-3-9(4-8(2)12)5-10-11(7)14-6-13-10/h3,5,8H,4,6,12H2,1-2H3","InChIKey":"OLENSVFSNAULML-UHFFFAOYNA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"2275-18-5","Substance Name":"Prothoate","IUPAC Name":"O,O-Diethyl S-{2-oxo-2-[(propan-2-yl)amino]ethyl} phosphorodithioate","Molecular Formula":"C9H20NO3PS2","SMILES":"CCOP(=S)(OCC)SCC(=O)NC(C)C","InChI":"InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)","InChIKey":"QTXHFDHVLBDJIO-UHFFFAOYSA-N","Average Mass":285.36,"Monoisotopic Mass":285.06222}
{"CAS":"13569-80-7","Substance Name":"Dysprosium fluoride (DyF3)","IUPAC Name":"Dysprosium trifluoride","Molecular Formula":"DyF3","SMILES":"F[Dy](F)F","InChI":"InChI=1S/Dy.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"FWQVINSGEXZQHB-UHFFFAOYSA-K","Average Mass":219.495,"Monoisotopic Mass":220.92439}
{"CAS":"7790-91-2","Substance Name":"Chlorine trifluoride","IUPAC Name":"Trifluoro-lambda~3~-chlorane","Molecular Formula":"ClF3","SMILES":"F[Cl](F)F","InChI":"InChI=1S/ClF3/c2-1(3)4","InChIKey":"JOHWNGGYGAVMGU-UHFFFAOYSA-N","Average Mass":92.45,"Monoisotopic Mass":91.96406}
{"CAS":"1715016-77-5","Substance Name":"MDMB-FUBINACA","IUPAC Name":"Methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate","Molecular Formula":"C22H24FN3O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=C1C=CC=C2)C(C)(C)C","InChI":"InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1","InChIKey":"RFCDVEHNYDVCMU-LJQANCHMSA-N","Average Mass":397.45,"Monoisotopic Mass":397.18017}
{"CAS":"491-79-2","Substance Name":"Hydrangeic acid","Molecular Formula":"C15H12O4","SMILES":"OC(=O)C1=C(O)C=CC=C1\\C=C\\C1=CC=C(O)C=C1","InChI":"InChI=1S/C15H12O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-9,16-17H,(H,18,19)/b7-4+","InChIKey":"UWXXIBUTKVUHTR-QPJJXVBHSA-N","Average Mass":256.257,"Monoisotopic Mass":256.07356}
{"CAS":"630-07-9","Substance Name":"Pentatriacontane","IUPAC Name":"Pentatriacontane","Molecular Formula":"C35H72","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3","InChIKey":"VHQQPFLOGSTQPC-UHFFFAOYSA-N","Average Mass":492.961,"Monoisotopic Mass":492.5634}
{"CAS":"13774-94-2","Substance Name":"Silicon hydride (SiH)"}
{"CAS":"24937-78-8","Substance Name":"Vinyl acetate ethylene copolymer"}
{"CAS":"57-68-1","Substance Name":"Sulfamethazine","IUPAC Name":"4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide","Molecular Formula":"C12H14N4O2S","SMILES":"CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1","InChI":"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)","InChIKey":"ASWVTGNCAZCNNR-UHFFFAOYSA-N","Average Mass":278.33,"Monoisotopic Mass":278.08375}
{"CAS":"70497-14-2","Substance Name":"Lyngbyatoxin A","IUPAC Name":"(2S,5S)-9-[(3R)-3,7-Dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one","Molecular Formula":"C27H39N3O2","SMILES":"CC(C)[C@@H]1N(C)C2=CC=C(C3=C2C(C[C@@H](CO)NC1=O)=CN3)[C@](C)(CCC=C(C)C)C=C","InChI":"InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1","InChIKey":"KISDGNGREAJPQR-OICBGKIFSA-N","Average Mass":437.628,"Monoisotopic Mass":437.30423}
{"CAS":"59785-91-0","Substance Name":"Kendomycin from S. violaceoruber","IUPAC Name":"Leucyl-N~5~-(diaminomethylidene)ornithyl-N~5~-(diaminomethylidene)ornithylalanylserylvalylalanine","Molecular Formula":"C32H61N13O9","SMILES":"CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(O)=O","InChI":"InChI=1/C32H61N13O9/c1-15(2)13-19(33)25(48)42-21(10-8-12-39-32(36)37)27(50)43-20(9-7-11-38-31(34)35)26(49)40-17(5)24(47)44-22(14-46)28(51)45-23(16(3)4)29(52)41-18(6)30(53)54/h15-23,46H,7-14,33H2,1-6H3,(H,40,49)(H,41,52)(H,42,48)(H,43,50)(H,44,47)(H,45,51)(H,53,54)(H4,34,35,38)(H4,36,37,39)","InChIKey":"PPBZOEOSJVJLRX-UHFFFAOYNA-N","Average Mass":771.922,"Monoisotopic Mass":771.47152}
{"CAS":"150-13-0","Substance Name":"4-Aminobenzoic acid","IUPAC Name":"4-Aminobenzoic acid","Molecular Formula":"C7H7NO2","SMILES":"NC1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","InChIKey":"ALYNCZNDIQEVRV-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"125299-84-5","Substance Name":"1-(2-Methyl-1,3-benzodioxol-5-yl)-2-propanamine","Molecular Formula":"C11H15NO2","SMILES":"CC(N)CC1=CC2=C(OC(C)O2)C=C1","InChI":"InChI=1/C11H15NO2/c1-7(12)5-9-3-4-10-11(6-9)14-8(2)13-10/h3-4,6-8H,5,12H2,1-2H3","InChIKey":"SLXACJFRFCJPAH-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"1314-84-7","Substance Name":"Zinc phosphide (Zn3P2)","IUPAC Name":"Zinc bis(phosphanidylidenezinc)","Molecular Formula":"P2Zn3","SMILES":"[Zn]=P[Zn]P=[Zn]","InChI":"InChI=1S/2P.3Zn","InChIKey":"NQDYSWQRWWTVJU-UHFFFAOYSA-N","Average Mass":258.09,"Monoisotopic Mass":253.73495}
{"CAS":"2956-16-3","Substance Name":"Uridine diphosphate galactose","IUPAC Name":"[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dihydrogen diphosphate (non-preferred name)","Molecular Formula":"C15H24N2O17P2","SMILES":"OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1","InChIKey":"HSCJRCZFDFQWRP-ABVWGUQPSA-N","Average Mass":566.302,"Monoisotopic Mass":566.05502}
{"CAS":"7789-47-1","Substance Name":"Mercury bromide (HgBr2)","IUPAC Name":"Mercury dibromide","Molecular Formula":"Br2Hg","SMILES":"Br[Hg]Br","InChI":"InChI=1S/2BrH.Hg/h2*1H;/q;;+2/p-2","InChIKey":"NGYIMTKLQULBOO-UHFFFAOYSA-L","Average Mass":360.4,"Monoisotopic Mass":359.80732}
{"CAS":"99453-84-6","Substance Name":"Neltenexine","IUPAC Name":"N-[2,4-Dibromo-6-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)phenyl]thiophene-2-carboxamide","Molecular Formula":"C18H20Br2N2O2S","SMILES":"[H][C@]1(O)CC[C@@]([H])(CC1)NCC1=C(NC(=O)C2=CC=CS2)C(Br)=CC(Br)=C1","InChI":"InChI=1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)/t13-,14-","InChIKey":"SSLHKNBKUBAHJY-HDJSIYSDSA-N","Average Mass":488.24,"Monoisotopic Mass":485.96123}
{"CAS":"87116-72-1","Substance Name":"Timobesone","IUPAC Name":"S-Methyl 9-fluoro-11beta,17alpha-dihydroxy-16beta-methyl-3-oxoandrosta-1,4-diene-17beta-carbothioate","Molecular Formula":"C22H29FO4S","SMILES":"CSC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","InChI":"InChI=1S/C22H29FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,12,15-17,25,27H,5-6,9,11H2,1-4H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1","InChIKey":"LNGNTCFORRWFSF-DVTGEIKXSA-N","Average Mass":408.53,"Monoisotopic Mass":408.17706}
{"CAS":"244-63-3","Substance Name":"Norharman","IUPAC Name":"9H-Pyrido[3,4-b]indole","Molecular Formula":"C11H8N2","SMILES":"N1C2=CN=CC=C2C2=C1C=CC=C2","InChI":"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H","InChIKey":"AIFRHYZBTHREPW-UHFFFAOYSA-N","Average Mass":168.199,"Monoisotopic Mass":168.06875}
{"CAS":"7786-81-4","Substance Name":"Nickel sulfate","IUPAC Name":"Nickel(2+) sulfate","Molecular Formula":"NiO4S","SMILES":"[Ni++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"LGQLOGILCSXPEA-UHFFFAOYSA-L","Average Mass":154.75,"Monoisotopic Mass":153.88707}
{"CAS":"16984-36-4","Substance Name":"4-O-alpha-D-Glucopyranosyl-D-glucopyranose","IUPAC Name":"4-O-alpha-D-Glucopyranosyl-D-glucopyranose","Molecular Formula":"C12H22O11","SMILES":"[H][C@]1(O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1","InChIKey":"GUBGYTABKSRVRQ-PICCSMPSSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"1302-81-4","Substance Name":"Aluminum sulfide (Al2S3)","IUPAC Name":"Aluminium sulfide (2/3)","Molecular Formula":"Al2S3","SMILES":"[Al+3].[Al+3].[S--].[S--].[S--]","InChI":"InChI=1S/2Al.3S/q2*+3;3*-2","InChIKey":"COOGPNLGKIHLSK-UHFFFAOYSA-N","Average Mass":150.14,"Monoisotopic Mass":149.87929}
{"CAS":"NOCAS_1336437","Substance Name":"3‐({[(3,3‐Dimethylbutan‐2‐ yl)oxy](methyl)phosphoryl}oxy)‐N,N,N‐trimethyl‐5‐ {4‐[3‐(trimethylazaniumyl)phenoxy]butoxy}anilinium  diiodide","Molecular Formula":"C29H49I2N2O5P","SMILES":"[I-].[I-].CC(OP(C)(=O)OC1=CC(=CC(OCCCCOC2=CC=CC(=C2)[N+](C)(C)C)=C1)[N+](C)(C)C)C(C)(C)C","InChI":"InChI=1/C29H49N2O5P.2HI/c1-23(29(2,3)4)35-37(11,32)36-28-21-25(31(8,9)10)20-27(22-28)34-18-13-12-17-33-26-16-14-15-24(19-26)30(5,6)7;;/h14-16,19-23H,12-13,17-18H2,1-11H3;2*1H/q+2;;/p-2","InChIKey":"MHTXYQSHPNDMCA-UHFFFAOYNA-L","Average Mass":790.503,"Monoisotopic Mass":790.14685}
{"CAS":"890058-52-3","Substance Name":"Sprifermin"}
{"CAS":"60804-25-3","Substance Name":"Rhodium fluoride (RhF3)","Molecular Formula":"F3Rh","SMILES":"F[Rh](F)F","InChI":"InChI=1S/3FH.Rh/h3*1H;/q;;;+3/p-3","InChIKey":"TXUZMGFRPPRPQA-UHFFFAOYSA-K","Average Mass":159.90071,"Monoisotopic Mass":159.90071}
{"CAS":"87679-37-6","Substance Name":"Trandolapril","IUPAC Name":"(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)","Molecular Formula":"C24H34N2O5","SMILES":"[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O","InChI":"InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1","InChIKey":"VXFJYXUZANRPDJ-WTNASJBWSA-N","Average Mass":430.545,"Monoisotopic Mass":430.24677}
{"CAS":"1597403-47-8","Substance Name":"N,N′-trans-1,4-Cyclohexanediylbis[2-(4-chlorophenoxy)acetamide]","Molecular Formula":"C22H24Cl2N2O4","SMILES":"ClC1=CC=C(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O)COC2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-","InChIKey":"HJGMCDHQPXTGAV-IYARVYRRSA-N","Average Mass":451.34,"Monoisotopic Mass":450.11131}
{"CAS":"931-88-4","Substance Name":"Cyclooctene","IUPAC Name":"Cyclooctene","Molecular Formula":"C8H14","SMILES":"C1CCCC=CCC1","InChI":"InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2","InChIKey":"URYYVOIYTNXXBN-UHFFFAOYSA-N","Average Mass":110.2,"Monoisotopic Mass":110.10955}
{"CAS":"6336-50-1","Substance Name":"6-Benzyl-2-thiouracil","IUPAC Name":"6-Benzyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one","Molecular Formula":"C11H10N2OS","SMILES":"O=C1NC(=S)NC(CC2=CC=CC=C2)=C1","InChI":"InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)","InChIKey":"PNXBXCRWXNESOV-UHFFFAOYSA-N","Average Mass":218.27,"Monoisotopic Mass":218.05138}
{"CAS":"171655-91-7","Substance Name":"Brasofensine","IUPAC Name":"(E)-1-[(1R,2R,3S,5S)-3-(3,4-Dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine","Molecular Formula":"C16H20Cl2N2O","SMILES":"[H][C@@]12CC[C@@]([H])(N1C)[C@]([H])(\\C=N\\OC)[C@]([H])(C2)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1","InChIKey":"NRLIFEGHTNUYFL-QJDHNRDASA-N","Average Mass":327.25,"Monoisotopic Mass":326.09527}
{"CAS":"544-18-3","Substance Name":"Cobaltous formate","IUPAC Name":"Cobalt(2+) diformate","Molecular Formula":"C2H2CoO4","SMILES":"[Co++].[O-]C=O.[O-]C=O","InChI":"InChI=1S/2CH2O2.Co/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2","InChIKey":"PFQLIVQUKOIJJD-UHFFFAOYSA-L","Average Mass":148.967,"Monoisotopic Mass":148.9285}
{"CAS":"36413-91-9","Substance Name":"Geiparvarin","Molecular Formula":"C19H18O5","SMILES":"C\\C(=C/COC1=CC2=C(C=CC(=O)O2)C=C1)C1=CC(=O)C(C)(C)O1","InChI":"InChI=1S/C19H18O5/c1-12(15-11-17(20)19(2,3)24-15)8-9-22-14-6-4-13-5-7-18(21)23-16(13)10-14/h4-8,10-11H,9H2,1-3H3/b12-8+","InChIKey":"OUTLLBZGJYDUQE-XYOKQWHBSA-N","Average Mass":326.348,"Monoisotopic Mass":326.11542}
{"CAS":"916591-01-0","Substance Name":"Tedalinab","Molecular Formula":"C19H21F2N3O","SMILES":"[H][C@@]12CC[C@@]([H])(C1)C1=C2N(N=C1C(=O)NC(C)(C)C)C1=C(F)C=C(F)C=C1","InChI":"InChI=1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m0/s1","InChIKey":"NTPZXHMTJGOMCJ-WDEREUQCSA-N","Average Mass":345.394,"Monoisotopic Mass":345.16527}
{"CAS":"16837-52-8","Substance Name":"Oxymatrine","IUPAC Name":"(7aS,13aR,13bR,13cS)-4-Oxotetradecahydro-1H,10H-4lambda~5~-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one","Molecular Formula":"C15H24N2O2","SMILES":"[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H]","InChI":"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1","InChIKey":"XVPBINOPNYFXID-LHDUFFHYSA-N","Average Mass":264.369,"Monoisotopic Mass":264.18378}
{"CAS":"2487-63-0","Substance Name":"Quinbolone","IUPAC Name":"17beta-[(Cyclopent-1-en-1-yl)oxy]androsta-1,4-dien-3-one","Molecular Formula":"C24H32O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2OC1=CCCC1","InChI":"InChI=1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3/t19-,20-,21-,22-,23-,24-/m0/s1","InChIKey":"IUVKMZGDUIUOCP-BTNSXGMBSA-N","Average Mass":352.518,"Monoisotopic Mass":352.24023}
{"CAS":"113241-47-7","Substance Name":"N-(3,4-Dimethoxyphenyl)-N-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-4-nitrobenzamide hydrochloride (1:1)","IUPAC Name":"N-(3,4-Dimethoxyphenyl)-N-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-4-nitrobenzamide--hydrogen chloride (1/1)","Molecular Formula":"C29H36ClN3O7","SMILES":"Cl[H].COC1=CC=C(CCN(C)CCCN(C(=O)C2=CC=C(C=C2)[N+]([O-])=O)C2=CC=C(OC)C(OC)=C2)C=C1OC","InChI":"InChI=1S/C29H35N3O7.ClH/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35;/h7-14,19-20H,6,15-18H2,1-5H3;1H","InChIKey":"CMKVOHIRMCFVBJ-UHFFFAOYSA-N","Average Mass":574.07,"Monoisotopic Mass":573.22418}
{"CAS":"21894-72-4","Substance Name":"4-Iodo-alpha-methylbenzeneethanamine","IUPAC Name":"1-(4-Iodophenyl)propan-2-amine","Molecular Formula":"C9H12IN","SMILES":"CC(N)CC1=CC=C(I)C=C1","InChI":"InChI=1/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3","InChIKey":"VZPKOWYCGWOYRF-UHFFFAOYSA-N","Average Mass":261.106,"Monoisotopic Mass":261.00144}
{"CAS":"694-83-7","Substance Name":"1,2-Cyclohexanediamine","IUPAC Name":"Cyclohexane-1,2-diamine","Molecular Formula":"C6H14N2","SMILES":"NC1CCCCC1N","InChI":"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2","InChIKey":"SSJXIUAHEKJCMH-UHFFFAOYSA-N","Average Mass":114.192,"Monoisotopic Mass":114.1157}
{"CAS":"87993-97-3","Substance Name":"Aluminum tricyanide","Molecular Formula":"C3AlN3","SMILES":"N#C[Al](C#N)C#N","InChI":"InChI=1S/3CN.Al/c3*1-2;","InChIKey":"HMOJUCUJIXEKOH-UHFFFAOYSA-N","Average Mass":105.036,"Monoisotopic Mass":104.99076}
{"CAS":"9014-08-8","Substance Name":"Hydratase, phosphoenolpyruvate"}
{"CAS":"26844-12-2","Substance Name":"Indoramin","IUPAC Name":"N-{1-[2-(1H-Indol-3-yl)ethyl]piperidin-4-yl}benzamide","Molecular Formula":"C22H25N3O","SMILES":"O=C(NC1CCN(CCC2=CNC3=C2C=CC=C3)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)","InChIKey":"JXZZEXZZKAWDSP-UHFFFAOYSA-N","Average Mass":347.462,"Monoisotopic Mass":347.19976}
{"CAS":"61-73-4","Substance Name":"Methylene blue","IUPAC Name":"3,7-Bis(dimethylamino)phenothiazin-5-ium chloride","Molecular Formula":"C16H18ClN3S","SMILES":"[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1","InChI":"InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1","InChIKey":"CXKWCBBOMKCUKX-UHFFFAOYSA-M","Average Mass":319.85,"Monoisotopic Mass":319.091}
{"CAS":"166173-81-5","Substance Name":"Desmethoxyfallypride","Molecular Formula":"C19H27FN2O2","SMILES":"COC1=C(C=C(CCCF)C=C1)C(=O)NC[C@@H]1CCCN1CC=C","InChI":"InChI=1S/C19H27FN2O2/c1-3-11-22-12-5-7-16(22)14-21-19(23)17-13-15(6-4-10-20)8-9-18(17)24-2/h3,8-9,13,16H,1,4-7,10-12,14H2,2H3,(H,21,23)/t16-/m0/s1","InChIKey":"VPBJNBUDASILSQ-INIZCTEOSA-N","Average Mass":334.435,"Monoisotopic Mass":334.20566}
{"CAS":"666-99-9","Substance Name":"Agaric acid","IUPAC Name":"3-C-Carboxy-2,4-dideoxy-2-hexadecylpentaric acid","Molecular Formula":"C22H40O7","SMILES":"CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O","InChI":"InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)","InChIKey":"HZLCGUXUOFWCCN-UHFFFAOYSA-N","Average Mass":416.555,"Monoisotopic Mass":416.2774}
{"CAS":"52-68-6","Substance Name":"Trichlorfon","IUPAC Name":"Dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate","Molecular Formula":"C4H8Cl3O4P","SMILES":"COP(=O)(OC)C(O)C(Cl)(Cl)Cl","InChI":"InChI=1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3","InChIKey":"NFACJZMKEDPNKN-UHFFFAOYSA-N","Average Mass":257.43,"Monoisotopic Mass":255.92258}
{"CAS":"486-12-4","Substance Name":"Triprolidine","IUPAC Name":"2-[(1E)-1-(4-Methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridine","Molecular Formula":"C19H22N2","SMILES":"CC1=CC=C(C=C1)C(=C/CN1CCCC1)\\C1=CC=CC=N1","InChI":"InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+","InChIKey":"CBEQULMOCCWAQT-WOJGMQOQSA-N","Average Mass":278.399,"Monoisotopic Mass":278.1783}
{"CAS":"14548-59-5","Substance Name":"2-[Bis(2,2,2-trinitroethoxy)methoxy]-1,1,1-trinitroethane","IUPAC Name":"2-[Bis(2,2,2-trinitroethoxy)methoxy]-1,1,1-trinitroethane","Molecular Formula":"C7H7N9O21","SMILES":"O=N(=O)C(COC(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O","InChI":"InChI=1S/C7H7N9O21/c17-8(18)5(9(19)20,10(21)22)1-35-4(36-2-6(11(23)24,12(25)26)13(27)28)37-3-7(14(29)30,15(31)32)16(33)34/h4H,1-3H2","InChIKey":"NWWHXKXUBVOXEX-UHFFFAOYSA-N","Average Mass":553.175,"Monoisotopic Mass":552.97565}
{"CAS":"14475-11-7","Substance Name":"Sodium tartrate"}
{"CAS":"886845-72-3","Substance Name":"Padeliporfin","Molecular Formula":"C37H43N5O9PdS","SMILES":"[H+].[H+].[Pd++].CC[C@@H]1[C@@H](C)\\C2=C\\C3=C(C(C)=O)C(C)=C([N-]3)\\C=C3/N=C([C@@H](CCC([O-])=O)[C@@H]3C)/C(/CC(=O)OC)=C3\\[N-]\\C(=C/C1=N2)C(C)=C3C(=O)NCCS([O-])(=O)=O","InChI":"InChI=1S/C37H45N5O9S.Pd/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;/h14-18,22-23H,8-13H2,1-7H3,(H5,38,39,40,41,42,43,44,45,47,48,49,50);/q;+2/p-2/t17-,18+,22-,23+;/m1./s1","InChIKey":"MZRDSGWDVDESRC-VNWQTDIGSA-L","Average Mass":840.26,"Monoisotopic Mass":839.18163}
{"CAS":"14189-83-4","Substance Name":"5-(Methylphenylamino)-2,4-pentadienal","Molecular Formula":"C12H13NO","SMILES":"CN(C=CC=CC=O)C1=CC=CC=C1","InChI":"InChI=1S/C12H13NO/c1-13(10-6-3-7-11-14)12-8-4-2-5-9-12/h2-11H,1H3","InChIKey":"GBWNYURWRSXLJN-UHFFFAOYSA-N","Average Mass":187.242,"Monoisotopic Mass":187.09971}
{"CAS":"60618-49-7","Substance Name":"4-Methoxymethylfentanyl","IUPAC Name":"N-[4-(Methoxymethyl)-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide","Molecular Formula":"C24H32N2O2","SMILES":"CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CC=C2)CC1","InChI":"InChI=1S/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3","InChIKey":"GARXJOUQUSNOGK-UHFFFAOYSA-N","Average Mass":380.532,"Monoisotopic Mass":380.24638}
{"CAS":"503294-13-1","Substance Name":"Dasolampanel","Molecular Formula":"C17H20ClN5O3","SMILES":"OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)OC1=C(C2=NN=NN2)C(Cl)=CC=C1","InChI":"InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1","InChIKey":"LAKQPSQCICNZII-NOHGZBONSA-N","Average Mass":377.83,"Monoisotopic Mass":377.12547}
{"CAS":"2420-87-3","Substance Name":"5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone","IUPAC Name":"[5,5'-Bi-2-benzofuran]-1,1',3,3'-tetrone","Molecular Formula":"C16H6O6","SMILES":"O=C1OC(=O)C2=C1C=CC(=C2)C1=CC2=C(C=C1)C(=O)OC2=O","InChI":"InChI=1S/C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-6H","InChIKey":"WKDNYTOXBCRNPV-UHFFFAOYSA-N","Average Mass":294.218,"Monoisotopic Mass":294.01644}
{"CAS":"6795-60-4","Substance Name":"Norvinisterone","IUPAC Name":"17-Hydroxy-17alpha-19-norpregna-4,20-dien-3-one","Molecular Formula":"C20H28O2","SMILES":"[H][C@@]12CC[C@@](O)(C=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,12,15-18,22H,1,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"VOJYZDFYEHKHAP-XGXHKTLJSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"123-78-4","Substance Name":"Sphingosine","IUPAC Name":"(2S,3R,4E)-2-Aminooctadec-4-ene-1,3-diol","Molecular Formula":"C18H37NO2","SMILES":"CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO","InChI":"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1","InChIKey":"WWUZIQQURGPMPG-KRWOKUGFSA-N","Average Mass":299.499,"Monoisotopic Mass":299.28243}
{"CAS":"13172-31-1","Substance Name":"Disulphur dibromide","Molecular Formula":"Br2S2","SMILES":"BrSSBr","InChI":"InChI=1S/Br2S2/c1-3-4-2","InChIKey":"JIRDGEGGAWJQHQ-UHFFFAOYSA-N","Average Mass":223.93,"Monoisotopic Mass":221.78082}
{"CAS":"13462-88-9","Substance Name":"Nickel(2+) dibromide","IUPAC Name":"Nickel(2+) dibromide","Molecular Formula":"Br2Ni","SMILES":"[Ni++].[Br-].[Br-]","InChI":"InChI=1S/2BrH.Ni/h2*1H;/q;;+2/p-2","InChIKey":"IPLJNQFXJUCRNH-UHFFFAOYSA-L","Average Mass":218.501,"Monoisotopic Mass":215.77202}
{"CAS":"51311-17-2","Substance Name":"Carbon fluoride"}
{"CAS":"2625-60-7","Substance Name":"11-Dehydroprogesterone","IUPAC Name":"Pregna-4,11-diene-3,20-dione","Molecular Formula":"C21H28O2","SMILES":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C","InChI":"InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11-12,16-19H,4-8,10H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"XMUAORABVRJUDU-LEKSSAKUSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"71160-24-2","Substance Name":"Leukotriene B4","IUPAC Name":"(5S,6Z,8E,10E,12R,14Z)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoic acid","Molecular Formula":"C20H32O4","SMILES":"CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O","InChI":"InChI=1/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/s2","InChIKey":"VNYSSYRCGWBHLG-LABFSECXNA-N","Average Mass":336.472,"Monoisotopic Mass":336.23006}
{"CAS":"793-24-8","Substance Name":"6PPD","IUPAC Name":"N~1~-(4-Methylpentan-2-yl)-N~4~-phenylbenzene-1,4-diamine","Molecular Formula":"C18H24N2","SMILES":"CC(C)CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1","InChI":"InChI=1/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3","InChIKey":"ZZMVLMVFYMGSMY-UHFFFAOYSA-N","Average Mass":268.404,"Monoisotopic Mass":268.19395}
{"CAS":"52-86-8","Substance Name":"Haloperidol","IUPAC Name":"4-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one","Molecular Formula":"C21H23ClFNO2","SMILES":"OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2","InChIKey":"LNEPOXFFQSENCJ-UHFFFAOYSA-N","Average Mass":375.87,"Monoisotopic Mass":375.14013}
{"CAS":"499-44-5","Substance Name":"beta-Thujaplicin","IUPAC Name":"2-Hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one","Molecular Formula":"C10H12O2","SMILES":"CC(C)C1=CC=CC(=O)C(O)=C1","InChI":"InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)","InChIKey":"FUWUEFKEXZQKKA-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"583-39-1","Substance Name":"2-Mercaptobenzimidazole","IUPAC Name":"1,3-Dihydro-2H-benzimidazole-2-thione","Molecular Formula":"C7H6N2S","SMILES":"S=C1NC2=CC=CC=C2N1","InChI":"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)","InChIKey":"YHMYGUUIMTVXNW-UHFFFAOYSA-N","Average Mass":150.2,"Monoisotopic Mass":150.02517}
{"CAS":"10022-31-8","Substance Name":"Barium nitrate","IUPAC Name":"Barium dinitrate","Molecular Formula":"BaN2O6","SMILES":"[Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Ba.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"IWOUKMZUPDVPGQ-UHFFFAOYSA-N","Average Mass":261.335,"Monoisotopic Mass":261.88088}
{"CAS":"151436-49-6","Substance Name":"2-Hydroxyhistidine","IUPAC Name":"2-Hydroxyhistidine","Molecular Formula":"C6H9N3O3","SMILES":"NC(CC1=CN=C(O)N1)C(O)=O","InChI":"InChI=1/C6H9N3O3/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)","InChIKey":"KXHSJJRXZAKKRP-UHFFFAOYSA-N","Average Mass":171.156,"Monoisotopic Mass":171.06439}
{"CAS":"5580-32-5","Substance Name":"2-Methylamphetamine","IUPAC Name":"1-(2-Methylphenyl)propan-2-amine","Molecular Formula":"C10H15N","SMILES":"CC(N)CC1=CC=CC=C1C","InChI":"InChI=1/C10H15N/c1-8-5-3-4-6-10(8)7-9(2)11/h3-6,9H,7,11H2,1-2H3","InChIKey":"ZEMQBDFHXOOXLY-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"NOCAS_1045585","Substance Name":"Aplysamine-2","Molecular Formula":"C23H28Br3N3O4","SMILES":"[H]N(CCC1=CC(Br)=C(OCCCN(C)C)C(Br)=C1)C(=O)C(CC1=CC(Br)=C(OC)C=C1)=NO","InChI":"InChI=1S/C23H28Br3N3O4/c1-29(2)9-4-10-33-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(32-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)","InChIKey":"RCOAHKXJTMBQLI-UHFFFAOYSA-N","Average Mass":650.206,"Monoisotopic Mass":646.96299}
{"CAS":"105-36-2","Substance Name":"Ethyl bromoacetate","IUPAC Name":"Ethyl bromoacetate","Molecular Formula":"C4H7BrO2","SMILES":"CCOC(=O)CBr","InChI":"InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3","InChIKey":"PQJJJMRNHATNKG-UHFFFAOYSA-N","Average Mass":167.002,"Monoisotopic Mass":165.96294}
{"CAS":"96566-25-5","Substance Name":"6-Acetyl-7-{[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy}-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid","IUPAC Name":"6-Acetyl-7-{[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy}-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid","Molecular Formula":"C28H34O8","SMILES":"CCCC1=C(OCCCCCOC2=CC3=C(CCC(O3)C(O)=O)C=C2C(C)=O)C=CC(C(C)=O)=C1O","InChI":"InChI=1/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)","InChIKey":"FGGYJWZYDAROFF-UHFFFAOYSA-N","Average Mass":498.572,"Monoisotopic Mass":498.22537}
{"CAS":"546-32-7","Substance Name":"Oxpheneridine","IUPAC Name":"Ethyl 1-(2-hydroxy-2-phenylethyl)-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C22H27NO3","SMILES":"CCOC(=O)C1(CCN(CC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C22H27NO3/c1-2-26-21(25)22(19-11-7-4-8-12-19)13-15-23(16-14-22)17-20(24)18-9-5-3-6-10-18/h3-12,20,24H,2,13-17H2,1H3","InChIKey":"DBDXZFAMJLGFGD-UHFFFAOYSA-N","Average Mass":353.462,"Monoisotopic Mass":353.19909}
{"CAS":"2143-69-3","Substance Name":"Vinylidene","Molecular Formula":"C2H2","InChI":"InChI=1S/C2H2/c1-2/h1H2","InChIKey":"SNVLJLYUUXKWOJ-UHFFFAOYSA-N","Average Mass":26.038,"Monoisotopic Mass":26.01565}
{"CAS":"57574-09-1","Substance Name":"Amineptine","IUPAC Name":"7-[(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)amino]heptanoic acid","Molecular Formula":"C22H27NO2","SMILES":"OC(=O)CCCCCCNC1C2=C(CCC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)","InChIKey":"ONNOFKFOZAJDHT-UHFFFAOYSA-N","Average Mass":337.463,"Monoisotopic Mass":337.20418}
{"CAS":"3832-48-2","Substance Name":"Bromodifluoroacetyl chloride","IUPAC Name":"Bromo(difluoro)acetyl chloride","Molecular Formula":"C2BrClF2O","SMILES":"FC(F)(Br)C(Cl)=O","InChI":"InChI=1S/C2BrClF2O/c3-2(5,6)1(4)7","InChIKey":"LYJKGSALBRSKNL-UHFFFAOYSA-N","Average Mass":193.37,"Monoisotopic Mass":191.87891}
{"CAS":"40077-57-4","Substance Name":"Aviptadil"}
{"CAS":"38310-40-6","Substance Name":"2a,8b-Dihydrocyclopent(cd)azulene","IUPAC Name":"2a,8b-Dihydrocyclopenta[cd]azulene","Molecular Formula":"C12H10","SMILES":"C1=CC2=CC=CC=C3C=CC1C23","InChI":"InChI=1S/C12H10/c1-2-4-10-6-8-11-7-5-9(3-1)12(10)11/h1-8,11-12H","InChIKey":"HXHFTTRCEKEWIZ-UHFFFAOYSA-N","Average Mass":154.212,"Monoisotopic Mass":154.07825}
{"CAS":"NOCAS_1032510","Substance Name":"MEPIRAPIM","Molecular Formula":"C19H27N3O","SMILES":"CCCCCN1C=C(C(=O)N2CCN(C)CC2)C2=CC=CC=C12","InChI":"InChI=1S/C19H27N3O/c1-3-4-7-10-22-15-17(16-8-5-6-9-18(16)22)19(23)21-13-11-20(2)12-14-21/h5-6,8-9,15H,3-4,7,10-14H2,1-2H3","InChIKey":"IUEFFEOHJKCBPF-UHFFFAOYSA-N","Average Mass":313.445,"Monoisotopic Mass":313.21541}
{"CAS":"NOCAS_863155","Substance Name":"3,5'-Dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate","IUPAC Name":"3,5'-Dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate","Molecular Formula":"C42H58O6","SMILES":"CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1","InChI":"InChI=1/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3","InChIKey":"SJWWTRQNNRNTPU-UHFFFAOYSA-N","Average Mass":658.92,"Monoisotopic Mass":658.42334}
{"CAS":"14259-55-3","Substance Name":"(1S,4aS,5S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid","IUPAC Name":"(1S,4aS,5S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid","Molecular Formula":"C16H22O11","SMILES":"[H][C@]12[C@@H](O)C=C(CO)[C@@]1([H])[C@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O","InChI":"InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1","InChIKey":"ZVXWFPTVHBWJOU-YYFGDFGFSA-N","Average Mass":390.341,"Monoisotopic Mass":390.11621}
{"CAS":"1663-67-8","Substance Name":"Propanedioyl dichloride","IUPAC Name":"Propanedioyl dichloride","Molecular Formula":"C3H2Cl2O2","SMILES":"ClC(=O)CC(Cl)=O","InChI":"InChI=1S/C3H2Cl2O2/c4-2(6)1-3(5)7/h1H2","InChIKey":"SXYFKXOFMCIXQW-UHFFFAOYSA-N","Average Mass":140.95,"Monoisotopic Mass":139.94318}
{"CAS":"201410-53-9","Substance Name":"Talarozole","IUPAC Name":"N-{4-[2-Ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine","Molecular Formula":"C21H23N5S","SMILES":"CCC(CC)C(N1C=NC=N1)C1=CC=C(NC2=NC3=CC=CC=C3S2)C=C1","InChI":"InChI=1/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)","InChIKey":"SNFYYXUGUBUECJ-UHFFFAOYSA-N","Average Mass":377.51,"Monoisotopic Mass":377.16742}
{"CAS":"1066-54-2","Substance Name":"Trimethylsilylacetylene","IUPAC Name":"Ethynyl(trimethyl)silane","Molecular Formula":"C5H10Si","SMILES":"C[Si](C)(C)C#C","InChI":"InChI=1S/C5H10Si/c1-5-6(2,3)4/h1H,2-4H3","InChIKey":"CWMFRHBXRUITQE-UHFFFAOYSA-N","Average Mass":98.22,"Monoisotopic Mass":98.05518}
{"CAS":"15947-41-8","Substance Name":"Americium fluoride (AmF4)","Molecular Formula":"AmF4","SMILES":"[F-].[F-].[F-].[F-].[Am+4]","InChI":"InChI=1S/Am.4FH/h;4*1H/q+4;;;;/p-4","InChIKey":"QFBBQHPDWGVACX-UHFFFAOYSA-J","Average Mass":318.994,"Monoisotopic Mass":318.994}
{"CAS":"674289-55-5","Substance Name":"1-Phenyl-1,2,3,4-tetrahydro-4-hydroxypyrrolo(2.3-b)-7-methylquinolin-4-one","IUPAC Name":"3a-Hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one","Molecular Formula":"C18H16N2O2","SMILES":"CC1=CC=C2N=C3N(CCC3(O)C(=O)C2=C1)C1=CC=CC=C1","InChI":"InChI=1/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3","InChIKey":"LZAXPYOBKSJSEX-UHFFFAOYSA-N","Average Mass":292.338,"Monoisotopic Mass":292.12118}
{"CAS":"135236-72-5","Substance Name":"calcium beta-hydroxy-beta-methylbutyrate","IUPAC Name":"Calcium bis(3-hydroxy-3-methylbutanoate)","Molecular Formula":"C10H18CaO6","SMILES":"[Ca++].CC(C)(O)CC([O-])=O.CC(C)(O)CC([O-])=O","InChI":"InChI=1S/2C5H10O3.Ca/c2*1-5(2,8)3-4(6)7;/h2*8H,3H2,1-2H3,(H,6,7);/q;;+2/p-2","InChIKey":"WLJUMPWVUPNXMF-UHFFFAOYSA-L","Average Mass":274.326,"Monoisotopic Mass":274.07293}
{"CAS":"120-45-6","Substance Name":"1-Phenylethyl propionate","IUPAC Name":"1-Phenylethyl propanoate","Molecular Formula":"C11H14O2","SMILES":"CCC(=O)OC(C)C1=CC=CC=C1","InChI":"InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3","InChIKey":"WCIQNYOXLZQQMU-UHFFFAOYSA-N","Average Mass":178.231,"Monoisotopic Mass":178.09938}
{"CAS":"78-79-5","Substance Name":"Isoprene","IUPAC Name":"2-Methylbuta-1,3-diene","Molecular Formula":"C5H8","SMILES":"CC(=C)C=C","InChI":"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3","InChIKey":"RRHGJUQNOFWUDK-UHFFFAOYSA-N","Average Mass":68.119,"Monoisotopic Mass":68.0626}
{"CAS":"6236-08-4","Substance Name":"Methylmalonic acid semialdehyde","IUPAC Name":"2-Methyl-3-oxopropanoic acid","Molecular Formula":"C4H6O3","SMILES":"CC(C=O)C(O)=O","InChI":"InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)","InChIKey":"VOKUMXABRRXHAR-UHFFFAOYSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"89445-12-5","Substance Name":"8,8'-Bieckol","IUPAC Name":"9,9'-Bis(3,5-dihydroxyphenoxy)[2,2'-bioxanthrene]-1,1',3,3',6,6',8,8'-octol","Molecular Formula":"C36H22O18","SMILES":"OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C(O)C(=C(O)C=C2O3)C2=C(O)C=C3OC4=C(OC3=C2O)C(OC2=CC(O)=CC(O)=C2)=C(O)C=C4O)=CC(O)=C1","InChI":"InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-19(43)7-21(45)31-35(29)53-33-23(51-31)9-17(41)25(27(33)47)26-18(42)10-24-34(28(26)48)54-36-30(20(44)8-22(46)32(36)52-24)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H","InChIKey":"FHYNTHBAMAEFJB-UHFFFAOYSA-N","Average Mass":742.554,"Monoisotopic Mass":742.08061}
{"CAS":"451-77-4","Substance Name":"Homarylamine","IUPAC Name":"2-(2H-1,3-Benzodioxol-5-yl)-N-methylethan-1-amine","Molecular Formula":"C10H13NO2","SMILES":"CNCCC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C10H13NO2/c1-11-5-4-8-2-3-9-10(6-8)13-7-12-9/h2-3,6,11H,4-5,7H2,1H3","InChIKey":"OPJOMVMFYOUDPK-UHFFFAOYSA-N","Average Mass":179.219,"Monoisotopic Mass":179.09463}
{"CAS":"81-04-9","Substance Name":"1,5-Naphthalenedisulfonic acid","IUPAC Name":"Naphthalene-1,5-disulfonic acid","Molecular Formula":"C10H8O6S2","SMILES":"OS(=O)(=O)C1=CC=CC2=C1C=CC=C2S(O)(=O)=O","InChI":"InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)","InChIKey":"XTEGVFVZDVNBPF-UHFFFAOYSA-N","Average Mass":288.29,"Monoisotopic Mass":287.97623}
{"CAS":"21581-37-3","Substance Name":"N,N-Dimethyldopamine","IUPAC Name":"4-[2-(Dimethylamino)ethyl]benzene-1,2-diol","Molecular Formula":"C10H15NO2","SMILES":"CN(C)CCC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C10H15NO2/c1-11(2)6-5-8-3-4-9(12)10(13)7-8/h3-4,7,12-13H,5-6H2,1-2H3","InChIKey":"XJTVXBWTYZCUJX-UHFFFAOYSA-N","Average Mass":181.235,"Monoisotopic Mass":181.11028}
{"CAS":"603-45-2","Substance Name":"Aurin","IUPAC Name":"4-[Bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one","Molecular Formula":"C19H14O3","SMILES":"OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)=C1C=CC(=O)C=C1","InChI":"InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H","InChIKey":"FYEHYMARPSSOBO-UHFFFAOYSA-N","Average Mass":290.318,"Monoisotopic Mass":290.09429}
{"CAS":"477-93-0","Substance Name":"Dimethoxanate","IUPAC Name":"2-[2-(Dimethylamino)ethoxy]ethyl 10H-phenothiazine-10-carboxylate","Molecular Formula":"C19H22N2O3S","SMILES":"CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3","InChIKey":"OOVJCSPCMCAXEX-UHFFFAOYSA-N","Average Mass":358.46,"Monoisotopic Mass":358.13511}
{"CAS":"10061-64-0","Substance Name":"2-[(1-Hydroxyethylidene)amino]-3-sulfanylpropanimidic acid","IUPAC Name":"(2S)-2-[(1-Hydroxyethylidene)amino]-3-sulfanylpropanimidic acid","Molecular Formula":"C5H10N2O2S","SMILES":"[H][C@](CS)(N=C(C)O)C(O)=N","InChI":"InChI=1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m1/s1","InChIKey":"UJCHIZDEQZMODR-SCSAIBSYSA-N","Average Mass":162.21,"Monoisotopic Mass":162.0463}
{"CAS":"2243815-18-9","Substance Name":"Flunitrazolam","Molecular Formula":"C17H12FN5O2","SMILES":"CC1=NN=C2CN=C(C3=C(F)C=CC=C3)C3=C(C=CC(=C3)[N+]([O-])=O)N12","InChI":"InChI=1S/C17H12FN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3","InChIKey":"RDLAGIOILLWVTM-UHFFFAOYSA-N","Average Mass":337.314,"Monoisotopic Mass":337.0975}
{"CAS":"53520-53-9","Substance Name":"(1E)-1-Nitro-1-pentadecene","Molecular Formula":"C15H29NO2","SMILES":"CCCCCCCCCCCCC\\C=C\\[N+]([O-])=O","InChI":"InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3/b15-14+","InChIKey":"VXUKZOXLZJQOHU-CCEZHUSRSA-N","Average Mass":255.402,"Monoisotopic Mass":255.21983}
{"CAS":"110-86-1","Substance Name":"Pyridine","IUPAC Name":"Pyridine","Molecular Formula":"C5H5N","SMILES":"C1=CC=NC=C1","InChI":"InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","InChIKey":"JUJWROOIHBZHMG-UHFFFAOYSA-N","Average Mass":79.102,"Monoisotopic Mass":79.0422}
{"CAS":"566-76-7","Substance Name":"16alpha-Hydroxyestrone","Molecular Formula":"C18H22O3","SMILES":"[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1","InChIKey":"WPOCIZJTELRQMF-QFXBJFAPSA-N","Average Mass":286.371,"Monoisotopic Mass":286.1569}
{"CAS":"1632-73-1","Substance Name":"Fenchol","IUPAC Name":"1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol","Molecular Formula":"C10H18O","SMILES":"CC1(C)C2CCC(C)(C2)C1O","InChI":"InChI=1/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3","InChIKey":"IAIHUHQCLTYTSF-UHFFFAOYSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"1178720-66-5","Substance Name":"Methamnetamine","Molecular Formula":"C14H17N","SMILES":"CNC(C)CC1=CC2=C(C=CC=C2)C=C1","InChI":"InChI=1/C14H17N/c1-11(15-2)9-12-7-8-13-5-3-4-6-14(13)10-12/h3-8,10-11,15H,9H2,1-2H3","InChIKey":"BWWWOLYZMKACSB-UHFFFAOYNA-N","Average Mass":199.297,"Monoisotopic Mass":199.1361}
{"CAS":"81925-81-7","Substance Name":"2-Hepten-4-one, 5-methyl-","IUPAC Name":"5-Methylhept-2-en-4-one","Molecular Formula":"C8H14O","SMILES":"CCC(C)C(=O)C=CC","InChI":"InChI=1/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3","InChIKey":"ARJWAURHQDJJAC-UHFFFAOYSA-N","Average Mass":126.199,"Monoisotopic Mass":126.10447}
{"CAS":"68373-11-5","Substance Name":"Quisqualamine","IUPAC Name":"2-(2-Aminoethyl)-1,2,4-oxadiazolidine-3,5-dione","Molecular Formula":"C4H7N3O3","SMILES":"NCCN1OC(=O)NC1=O","InChI":"InChI=1S/C4H7N3O3/c5-1-2-7-3(8)6-4(9)10-7/h1-2,5H2,(H,6,8,9)","InChIKey":"LIPCXBVXQUFCSC-UHFFFAOYSA-N","Average Mass":145.118,"Monoisotopic Mass":145.04874}
{"CAS":"59803-98-4","Substance Name":"Brimonidine","IUPAC Name":"5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine","Molecular Formula":"C11H10BrN5","SMILES":"BrC1=C2N=CC=NC2=CC=C1NC1=NCCN1","InChI":"InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)","InChIKey":"XYLJNLCSTIOKRM-UHFFFAOYSA-N","Average Mass":292.14,"Monoisotopic Mass":291.01196}
{"CAS":"150378-17-9","Substance Name":"Indinavir","IUPAC Name":"(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide (non-preferred name)","Molecular Formula":"C36H47N5O4","SMILES":"CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2","InChI":"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1","InChIKey":"CBVCZFGXHXORBI-PXQQMZJSSA-N","Average Mass":613.803,"Monoisotopic Mass":613.3628}
{"CAS":"64253-39-0","Substance Name":"Hypothiocyanite","IUPAC Name":"Nitrilomethane-SO-thioperoxol","Molecular Formula":"CHNOS","SMILES":"OSC#N","InChI":"InChI=1S/CHNOS/c2-1-4-3/h3H","InChIKey":"ZCZCOXLLICTZAH-UHFFFAOYSA-N","Average Mass":75.09,"Monoisotopic Mass":74.97789}
{"CAS":"298-02-2","Substance Name":"Phorate","IUPAC Name":"O,O-Diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate","Molecular Formula":"C7H17O2PS3","SMILES":"CCOP(=S)(OCC)SCSCC","InChI":"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3","InChIKey":"BULVZWIRKLYCBC-UHFFFAOYSA-N","Average Mass":260.36,"Monoisotopic Mass":260.01283}
{"CAS":"1074-12-0","Substance Name":"Phenylglyoxal","IUPAC Name":"Oxo(phenyl)acetaldehyde","Molecular Formula":"C8H6O2","SMILES":"O=CC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H","InChIKey":"OJUGVDODNPJEEC-UHFFFAOYSA-N","Average Mass":134.134,"Monoisotopic Mass":134.03678}
{"CAS":"609-09-6","Substance Name":"Propanedioic acid, oxo-, diethyl ester","IUPAC Name":"Diethyl oxopropanedioate","Molecular Formula":"C7H10O5","SMILES":"CCOC(=O)C(=O)C(=O)OCC","InChI":"InChI=1S/C7H10O5/c1-3-11-6(9)5(8)7(10)12-4-2/h3-4H2,1-2H3","InChIKey":"DBKKFIIYQGGHJO-UHFFFAOYSA-N","Average Mass":174.152,"Monoisotopic Mass":174.05282}
{"CAS":"903565-83-3","Substance Name":"Tofogliflozin","IUPAC Name":"(1S,3'R,4'S,5'S,6'R)-6-[(4-Ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[[2]benzofuran-1,2'-oxane]-3',4',5'-triol","Molecular Formula":"C22H26O6","SMILES":"CCC1=CC=C(CC2=CC3=C(CO[C@]33O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1","InChI":"InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1","InChIKey":"VWVKUNOPTJGDOB-BDHVOXNPSA-N","Average Mass":386.444,"Monoisotopic Mass":386.17294}
{"CAS":"96744-75-1","Substance Name":"N-Methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)benzeneacetamide","IUPAC Name":"N-Methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide","Molecular Formula":"C22H32N2O2","SMILES":"CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1","InChIKey":"PGZRDDYTKFZSFR-ONTIZHBOSA-N","Average Mass":356.51,"Monoisotopic Mass":356.24638}
{"CAS":"38465-60-0","Substance Name":"Copper(II) tetrafluoroborate","IUPAC Name":"Copper(2+) bis[tetrafluoridoborate(1-)]","Molecular Formula":"B2CuF8","SMILES":"[Cu++].F[B-](F)(F)F.F[B-](F)(F)F","InChI":"InChI=1S/2BF4.Cu/c2*2-1(3,4)5;/q2*-1;+2","InChIKey":"HMUNZEYTSRPVBE-UHFFFAOYSA-N","Average Mass":237.15,"Monoisotopic Mass":236.93543}
{"CAS":"91-13-4","Substance Name":"Xylylene dibromide","IUPAC Name":"1,2-Bis(bromomethyl)benzene","Molecular Formula":"C8H8Br2","SMILES":"BrCC1=C(CBr)C=CC=C1","InChI":"InChI=1S/C8H8Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2","InChIKey":"KGKAYWMGPDWLQZ-UHFFFAOYSA-N","Average Mass":263.96,"Monoisotopic Mass":261.89928}
{"CAS":"942206-85-1","Substance Name":"GSK1016790A","IUPAC Name":"N-[(2S)-1-{4-[N-(2,4-Dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide","Molecular Formula":"C28H32Cl2N4O6S2","SMILES":"CC(C)C[C@H](NC(=O)C1=CC2=CC=CC=C2S1)C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1","InChIKey":"IVYQPSHHYIAUFO-VXKWHMMOSA-N","Average Mass":655.61,"Monoisotopic Mass":654.11403}
{"CAS":"914458-26-7","Substance Name":"[5-(2-Fluorophenyl)-1-pentyl-1H-pyrrol-3-yl](naphthalen-1-yl)methanone","IUPAC Name":"[5-(2-Fluorophenyl)-1-pentyl-1H-pyrrol-3-yl](naphthalen-1-yl)methanone","Molecular Formula":"C26H24FNO","SMILES":"CCCCCN1C=C(C=C1C1=CC=CC=C1F)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C26H24FNO/c1-2-3-8-16-28-18-20(17-25(28)23-13-6-7-15-24(23)27)26(29)22-14-9-11-19-10-4-5-12-21(19)22/h4-7,9-15,17-18H,2-3,8,16H2,1H3","InChIKey":"WYNZPDDTQGVCLZ-UHFFFAOYSA-N","Average Mass":385.482,"Monoisotopic Mass":385.18419}
{"CAS":"4425-82-5","Substance Name":"Dibenzofulvene","IUPAC Name":"9-Methylidene-9H-fluorene","Molecular Formula":"C14H10","SMILES":"C=C1C2=CC=CC=C2C2=CC=CC=C12","InChI":"InChI=1S/C14H10/c1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14/h2-9H,1H2","InChIKey":"ZYASLTYCYTYKFC-UHFFFAOYSA-N","Average Mass":178.234,"Monoisotopic Mass":178.07825}
{"CAS":"72-43-5","Substance Name":"Methoxychlor","IUPAC Name":"1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-methoxybenzene)","Molecular Formula":"C16H15Cl3O2","SMILES":"COC1=CC=C(C=C1)C(C1=CC=C(OC)C=C1)C(Cl)(Cl)Cl","InChI":"InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3","InChIKey":"IAKOZHOLGAGEJT-UHFFFAOYSA-N","Average Mass":345.64,"Monoisotopic Mass":344.01376}
{"CAS":"372-64-5","Substance Name":"Bis(trifluoromethyl) disulfide","IUPAC Name":"Trifluoro[(trifluoromethyl)disulfanyl]methane","Molecular Formula":"C2F6S2","SMILES":"FC(F)(F)SSC(F)(F)F","InChI":"InChI=1S/C2F6S2/c3-1(4,5)9-10-2(6,7)8","InChIKey":"CGMFFOXAQVRUAZ-UHFFFAOYSA-N","Average Mass":202.13,"Monoisotopic Mass":201.93456}
{"CAS":"137-58-6","Substance Name":"Lidocaine","IUPAC Name":"N-(2,6-Dimethylphenyl)-N~2~,N~2~-diethylglycinamide","Molecular Formula":"C14H22N2O","SMILES":"CCN(CC)CC(=O)NC1=C(C)C=CC=C1C","InChI":"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)","InChIKey":"NNJVILVZKWQKPM-UHFFFAOYSA-N","Average Mass":234.343,"Monoisotopic Mass":234.17321}
{"CAS":"84-97-9","Substance Name":"Perazine","IUPAC Name":"10-[3-(4-Methylpiperazin-1-yl)propyl]-10H-phenothiazine","Molecular Formula":"C20H25N3S","SMILES":"CN1CCN(CCCN2C3=C(SC4=C2C=CC=C4)C=CC=C3)CC1","InChI":"InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3","InChIKey":"WEYVCQFUGFRXOM-UHFFFAOYSA-N","Average Mass":339.5,"Monoisotopic Mass":339.17692}
{"CAS":"150322-43-3","Substance Name":"Prasugrel","IUPAC Name":"5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate","Molecular Formula":"C20H20FNO3S","SMILES":"CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1","InChI":"InChI=1/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3","InChIKey":"DTGLZDAWLRGWQN-UHFFFAOYSA-N","Average Mass":373.44,"Monoisotopic Mass":373.11479}
{"CAS":"18315-84-9","Substance Name":"[(1E)-2-Nitroprop-1-en-1-yl]benzene","Molecular Formula":"C9H9NO2","SMILES":"C\\C(=C/C1=CC=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3/b8-7+","InChIKey":"WGSVFWFSJDAYBM-BQYQJAHWSA-N","Average Mass":163.176,"Monoisotopic Mass":163.06333}
{"CAS":"2097734-03-5","Substance Name":"para-amino-Blebbistatin","Molecular Formula":"C18H17N3O2","SMILES":"CC1=CC2=C(C=C1)N=C1N(CC[C@@]1(O)C2=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C18H17N3O2/c1-11-2-7-15-14(10-11)16(22)18(23)8-9-21(17(18)20-15)13-5-3-12(19)4-6-13/h2-7,10,23H,8-9,19H2,1H3/t18-/m1/s1","InChIKey":"LYWLZINJPRNWFF-GOSISDBHSA-N","Average Mass":307.353,"Monoisotopic Mass":307.13208}
{"CAS":"71031-15-7","Substance Name":"(S)-(-)-Cathinone","IUPAC Name":"(2S)-2-Amino-1-phenylpropan-1-one","Molecular Formula":"C9H11NO","SMILES":"C[C@H](N)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1","InChIKey":"PUAQLLVFLMYYJJ-ZETCQYMHSA-N","Average Mass":149.193,"Monoisotopic Mass":149.08406}
{"CAS":"343-65-7","Substance Name":"3-Anthraniloylalanine","IUPAC Name":"2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid","Molecular Formula":"C10H12N2O3","SMILES":"NC(CC(=O)C1=CC=CC=C1N)C(O)=O","InChI":"InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)","InChIKey":"YGPSJZOEDVAXAB-UHFFFAOYSA-N","Average Mass":208.217,"Monoisotopic Mass":208.08479}
{"CAS":"74698-47-8","Substance Name":"N-Hydroxy-3,4-methylenedioxymethamphetamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-hydroxypropan-2-amine","Molecular Formula":"C10H13NO3","SMILES":"CC(CC1=CC2=C(OCO2)C=C1)NO","InChI":"InChI=1/C10H13NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7,11-12H,4,6H2,1H3","InChIKey":"FNDCTJYFKOQGTL-UHFFFAOYSA-N","Average Mass":195.218,"Monoisotopic Mass":195.08954}
{"CAS":"98-98-6","Substance Name":"Picolinic acid","IUPAC Name":"Pyridine-2-carboxylic acid","Molecular Formula":"C6H5NO2","SMILES":"OC(=O)C1=CC=CC=N1","InChI":"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","InChIKey":"SIOXPEMLGUPBBT-UHFFFAOYSA-N","Average Mass":123.111,"Monoisotopic Mass":123.03203}
{"CAS":"763113-22-0","Substance Name":"Olaparib","IUPAC Name":"4-({3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl}methyl)phthalazin-1(2H)-one","Molecular Formula":"C24H23FN4O3","SMILES":"FC1=C(C=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1)C(=O)N1CCN(CC1)C(=O)C1CC1","InChI":"InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)","InChIKey":"FDLYAMZZIXQODN-UHFFFAOYSA-N","Average Mass":434.471,"Monoisotopic Mass":434.17542}
{"CAS":"126-99-8","Substance Name":"Chloroprene","IUPAC Name":"2-Chlorobuta-1,3-diene","Molecular Formula":"C4H5Cl","SMILES":"ClC(=C)C=C","InChI":"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2","InChIKey":"YACLQRRMGMJLJV-UHFFFAOYSA-N","Average Mass":88.53,"Monoisotopic Mass":88.00798}
{"CAS":"484-11-7","Substance Name":"1,10-Phenanthroline, 2,9-dimethyl-","IUPAC Name":"2,9-Dimethyl-1,10-phenanthroline","Molecular Formula":"C14H12N2","SMILES":"CC1=CC=C2C=CC3=CC=C(C)N=C3C2=N1","InChI":"InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3","InChIKey":"IYRGXJIJGHOCFS-UHFFFAOYSA-N","Average Mass":208.264,"Monoisotopic Mass":208.10005}
{"CAS":"926277-68-1","Substance Name":"Modimelanotide","Molecular Formula":"C113H181N33O25S","SMILES":"CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O","InChI":"InChI=1S/C113H181N33O25S/c1-66(2)94(95(121)154)145-111(170)91-38-25-54-146(91)112(171)84(36-16-23-52-120)130-92(151)62-127-96(155)87(58-70-60-126-74-29-9-8-28-73(70)74)141-102(161)81(37-24-53-125-113(122)123)136-106(165)85(56-68-26-6-5-7-27-68)139-108(167)88(59-71-61-124-65-128-71)142-104(163)82(43-44-93(152)153)137-105(164)83(45-55-172-4)138-109(168)89(63-147)144-107(166)86(57-69-39-41-72(150)42-40-69)140-110(169)90(64-148)143-103(162)80(35-15-22-51-119)135-101(160)79(34-14-21-50-118)134-100(159)78(33-13-20-49-117)133-99(158)77(32-12-19-48-116)132-98(157)76(31-11-18-47-115)131-97(156)75(129-67(3)149)30-10-17-46-114/h5-9,26-29,39-42,60-61,65-66,75-91,94,126,147-148,150H,10-25,30-38,43-59,62-64,114-120H2,1-4H3,(H2,121,154)(H,124,128)(H,127,155)(H,129,149)(H,130,151)(H,131,156)(H,132,157)(H,133,158)(H,134,159)(H,135,160)(H,136,165)(H,137,164)(H,138,168)(H,139,167)(H,140,169)(H,141,161)(H,142,163)(H,143,162)(H,144,166)(H,145,170)(H,152,153)(H4,122,123,125)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,94-/m0/s1","InChIKey":"WHRVKPBBRZHWTN-ZHHKRVSMSA-N","Average Mass":2433.96,"Monoisotopic Mass":2432.36271}
{"CAS":"1147102-65-5","Substance Name":"(4E,6Z)-4,6-Octadienoic acid","Molecular Formula":"C8H12O2","SMILES":"C\\C=C/C=C/CCC(O)=O","InChI":"InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H,6-7H2,1H3,(H,9,10)/b3-2-,5-4+","InChIKey":"GVKGXDFZFAFBIW-AWYLAFAOSA-N","Average Mass":140.182,"Monoisotopic Mass":140.08373}
{"CAS":"693-07-2","Substance Name":"2-Chloroethyl ethyl sulfide","IUPAC Name":"1-Chloro-2-(ethylsulfanyl)ethane","Molecular Formula":"C4H9ClS","SMILES":"CCSCCCl","InChI":"InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3","InChIKey":"GBNVXYXIRHSYEG-UHFFFAOYSA-N","Average Mass":124.63,"Monoisotopic Mass":124.01135}
{"CAS":"471-34-1","Substance Name":"Calcium carbonate","IUPAC Name":"Calcium carbonate","Molecular Formula":"CCaO3","SMILES":"[Ca++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"VTYYLEPIZMXCLO-UHFFFAOYSA-L","Average Mass":100.086,"Monoisotopic Mass":99.94733}
{"CAS":"375-72-4","Substance Name":"Perfluorobutanesulfonyl fluoride","IUPAC Name":"Nonafluorobutane-1-sulfonyl fluoride","Molecular Formula":"C4F10O2S","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O","InChI":"InChI=1S/C4F10O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16","InChIKey":"LUYQYZLEHLTPBH-UHFFFAOYSA-N","Average Mass":302.09,"Monoisotopic Mass":301.94593}
{"CAS":"5658-50-4","Substance Name":"Propiophenone, 3',4',5'-trimethoxy-","IUPAC Name":"1-(3,4,5-Trimethoxyphenyl)propan-1-one","Molecular Formula":"C12H16O4","SMILES":"CCC(=O)C1=CC(OC)=C(OC)C(OC)=C1","InChI":"InChI=1S/C12H16O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7H,5H2,1-4H3","InChIKey":"FNFSOYGIQWSIEX-UHFFFAOYSA-N","Average Mass":224.256,"Monoisotopic Mass":224.10486}
{"CAS":"196615-89-1","Substance Name":"SCH-202,596","Molecular Formula":"C25H22Cl2O12","SMILES":"COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1OC1=C(Cl)C(C)=C(Cl)C2=C1C(=O)[C@@]1(O2)C(OC)=CC(=O)C=C1C(=O)OC","InChI":"InChI=1S/C25H22Cl2O12/c1-8-15(26)20(38-19-10(23(33)36-3)7-12(29)17(30)18(19)31)14-21(16(8)27)39-25(22(14)32)11(24(34)37-4)5-9(28)6-13(25)35-2/h5-7,12,17-19,29-31H,1-4H3/t12-,17-,18+,19-,25+/m1/s1","InChIKey":"LNGFWDFUPRZMJI-VEHFIHCQSA-N","Average Mass":585.34,"Monoisotopic Mass":584.04883}
{"CAS":"15513-94-7","Substance Name":"Vanadium(III) iodide","Molecular Formula":"I3V","SMILES":"[V+3].[I-].[I-].[I-]","InChI":"InChI=1S/3HI.V/h3*1H;/q;;;+3/p-3","InChIKey":"AAWFOGYSSVYINI-UHFFFAOYSA-K","Average Mass":431.6549,"Monoisotopic Mass":431.65737}
{"CAS":"13209-41-1","Substance Name":"Vamorolone","IUPAC Name":"17,21-Dihydroxy-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione","Molecular Formula":"C22H28O4","SMILES":"[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1","InChIKey":"ZYTXTXAMMDTYDQ-DGEXFFLYSA-N","Average Mass":356.462,"Monoisotopic Mass":356.19876}
{"CAS":"219923-85-0","Substance Name":"Pramiconazole","IUPAC Name":"1-(4-{4-[4-({(2S,4R)-4-(2,4-Difluorophenyl)-4-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-2-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-3-(propan-2-yl)imidazolidin-2-one","Molecular Formula":"C35H39F2N7O4","SMILES":"CC(C)N1CCN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2OC[C@@](CN3C=NC=N3)(O2)C2=CC=C(F)C=C2F)C=C1","InChI":"InChI=1S/C35H39F2N7O4/c1-25(2)43-17-18-44(34(43)45)29-6-4-27(5-7-29)40-13-15-41(16-14-40)28-8-10-30(11-9-28)46-20-33-47-22-35(48-33,21-42-24-38-23-39-42)31-12-3-26(36)19-32(31)37/h3-12,19,23-25,33H,13-18,20-22H2,1-2H3/t33-,35+/m0/s1","InChIKey":"AEKNYBWUEYNWMJ-QWOOXDRHSA-N","Average Mass":659.739,"Monoisotopic Mass":659.30316}
{"CAS":"NOCAS_1044210","Substance Name":"Transforming growth factor beta 1"}
{"CAS":"53716-44-2","Substance Name":"2-(Diethylamino)-1-methylethyl cis-1-hydroxy(bicyclohexyl)-2-carboxylate","Molecular Formula":"C20H37NO3","SMILES":"CCN(CC)CC(C)OC(=O)[C@H]1CCCC[C@]1(O)C1CCCCC1","InChI":"InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16?,18-,20+/m1/s1","InChIKey":"XPYLKZZOBVLVHB-QDKIRNHSSA-N","Average Mass":339.52,"Monoisotopic Mass":339.27734}
{"CAS":"95417-67-7","Substance Name":"3,4-Dihydro-1'-(phenylmethyl)spiro[naphthalene-1(2H),4'-piperidine]","IUPAC Name":"1'-Benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine]","Molecular Formula":"C21H25N","SMILES":"C(N1CCC2(CCCC3=CC=CC=C23)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H25N/c1-2-7-18(8-3-1)17-22-15-13-21(14-16-22)12-6-10-19-9-4-5-11-20(19)21/h1-5,7-9,11H,6,10,12-17H2","InChIKey":"MLDCBJPLHBPJET-UHFFFAOYSA-N","Average Mass":291.438,"Monoisotopic Mass":291.1987}
{"CAS":"22144-77-0","Substance Name":"Cytochalasin D","IUPAC Name":"(3S,3aR,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate (incorrect con\nfiguration definition!)","Molecular Formula":"C30H37NO6","SMILES":"C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)C(=O)[C@](C)(O)\\C=C\\[C@H]2OC(C)=O)C(O)C1=C","InChI":"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26?,29+,30+/m0/s1","InChIKey":"SDZRWUKZFQQKKV-ICOFXKMRSA-N","Average Mass":507.627,"Monoisotopic Mass":507.26209}
{"CAS":"83-44-3","Substance Name":"Deoxycholic acid","IUPAC Name":"3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid","Molecular Formula":"C24H40O4","SMILES":"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","InChI":"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1","InChIKey":"KXGVEGMKQFWNSR-LLQZFEROSA-N","Average Mass":392.58,"Monoisotopic Mass":392.29266}
{"CAS":"5588-20-5","Substance Name":"Chlordantoin","IUPAC Name":"5-(Heptan-3-yl)-3-[(trichloromethyl)sulfanyl]imidazolidine-2,4-dione","Molecular Formula":"C11H17Cl3N2O2S","SMILES":"CCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O","InChI":"InChI=1/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)","InChIKey":"VOGJJBHRUDVEFM-UHFFFAOYSA-N","Average Mass":347.68,"Monoisotopic Mass":346.00763}
{"CAS":"22113-86-6","Substance Name":"Ethylammonium nitrate","IUPAC Name":"Nitric acid--ethanamine (1/1)","Molecular Formula":"C2H8N2O3","SMILES":"CCN.O[N+]([O-])=O","InChI":"InChI=1S/C2H7N.HNO3/c1-2-3;2-1(3)4/h2-3H2,1H3;(H,2,3,4)","InChIKey":"NWMKOQWBSZQAMG-UHFFFAOYSA-N","Average Mass":108.097,"Monoisotopic Mass":108.05349}
{"CAS":"634-94-6","Substance Name":"1,2,3,5-Benzenetetrol","IUPAC Name":"Benzene-1,2,3,5-tetrol","Molecular Formula":"C6H6O4","SMILES":"OC1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H","InChIKey":"RDJUHLUBPADHNP-UHFFFAOYSA-N","Average Mass":142.11,"Monoisotopic Mass":142.02661}
{"CAS":"100-51-6","Substance Name":"Benzyl alcohol","IUPAC Name":"Phenylmethanol","Molecular Formula":"C7H8O","SMILES":"OCC1=CC=CC=C1","InChI":"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChIKey":"WVDDGKGOMKODPV-UHFFFAOYSA-N","Average Mass":108.14,"Monoisotopic Mass":108.05751}
{"CAS":"146464-95-1","Substance Name":"Pralatrexate","IUPAC Name":"N-{4-[1-(2,4-Diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}-L-glutamic acid","Molecular Formula":"C23H23N7O5","SMILES":"NC1=NC(N)=C2N=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=NC2=N1","InChI":"InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1","InChIKey":"OGSBUKJUDHAQEA-WMCAAGNKSA-N","Average Mass":477.481,"Monoisotopic Mass":477.17607}
{"CAS":"236395-14-5","Substance Name":"Eslicarbazepine acetate","IUPAC Name":"(10S)-5-Carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate","Molecular Formula":"C17H16N2O3","SMILES":"CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12","InChI":"InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1","InChIKey":"QIALRBLEEWJACW-INIZCTEOSA-N","Average Mass":296.326,"Monoisotopic Mass":296.11609}
{"CAS":"30666-92-3","Substance Name":"Umbilicaric acid","Molecular Formula":"C25H22O10","SMILES":"COC1=C(C(=O)OC2=CC(C)=C(C(=O)OC3=CC(C)=C(C(O)=O)C(O)=C3)C(O)=C2)C(C)=CC(O)=C1","InChI":"InChI=1S/C25H22O10/c1-11-5-14(26)8-19(33-4)22(11)25(32)35-16-7-13(3)21(18(28)10-16)24(31)34-15-6-12(2)20(23(29)30)17(27)9-15/h5-10,26-28H,1-4H3,(H,29,30)","InChIKey":"RLRCNRNYRSKNOO-UHFFFAOYSA-N","Average Mass":482.441,"Monoisotopic Mass":482.1213}
{"CAS":"16561-29-8","Substance Name":"12-O-Tetradecanoylphorbol-13-acetate","IUPAC Name":"(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate","Molecular Formula":"C36H56O8","SMILES":"CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O","InChI":"InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1","InChIKey":"PHEDXBVPIONUQT-RGYGYFBISA-N","Average Mass":616.836,"Monoisotopic Mass":616.39752}
{"CAS":"13760-83-3","Substance Name":"Erbium fluoride (ErF3)","IUPAC Name":"Erbium trifluoride","Molecular Formula":"ErF3","SMILES":"F[Er](F)F","InChI":"InChI=1S/Er.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"QGJSAGBHFTXOTM-UHFFFAOYSA-K","Average Mass":224.254,"Monoisotopic Mass":222.92551}
{"CAS":"18455-25-9","Substance Name":"(6S)-2-Amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid","Molecular Formula":"C7H11NO3","SMILES":"[H][C@]1(O[C@@H](C)C=C1)[C@H](N)C(O)=O","InChI":"InChI=1/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/s2","InChIKey":"PNOKUGWGMLEAPE-LMPMJJBRNA-N","Average Mass":157.169,"Monoisotopic Mass":157.07389}
{"CAS":"25683-71-0","Substance Name":"4,4'-(p-Phenylenebis(methyleneamino))di-(isoxazolidin-3-one)","IUPAC Name":"4,4'-{1,4-Phenylenebis[(E)-methanylylidene-(E)-azanylylidene]}di(1,2-oxazolidin-3-one)","Molecular Formula":"C14H14N4O4","SMILES":"O=C1NOCC1\\N=C\\C1=CC=C(\\C=N\\C2CONC2=O)C=C1","InChI":"InChI=1/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/b15-5+,16-6+","InChIKey":"ODKYYBOHSVLGNU-IAGONARPSA-N","Average Mass":302.29,"Monoisotopic Mass":302.1015}
{"CAS":"2409-26-9","Substance Name":"5-Phenyl-5-[(piperidin-2-yl)methyl]-1,3-diazinane-2,4,6-trione","IUPAC Name":"5-Phenyl-5-[(piperidin-2-yl)methyl]-1,3-diazinane-2,4,6-trione","Molecular Formula":"C16H19N3O3","SMILES":"O=C1NC(=O)C(CC2CCCCN2)(C(=O)N1)C1=CC=CC=C1","InChI":"InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22)","InChIKey":"UGZAKKMLMJITLL-UHFFFAOYSA-N","Average Mass":301.346,"Monoisotopic Mass":301.14264}
{"CAS":"3843-74-1","Substance Name":"Methyl caffeate","Molecular Formula":"C10H10O4","SMILES":"COC(=O)\\C=C\\C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+","InChIKey":"OCNYGKNIVPVPPX-HWKANZROSA-N","Average Mass":194.186,"Monoisotopic Mass":194.05791}
{"CAS":"630-51-3","Substance Name":"Tetramethylbutanedioic acid","IUPAC Name":"Tetramethylbutanedioic acid","Molecular Formula":"C8H14O4","SMILES":"CC(C)(C(O)=O)C(C)(C)C(O)=O","InChI":"InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)","InChIKey":"CDPPYCZVWYZBJH-UHFFFAOYSA-N","Average Mass":174.196,"Monoisotopic Mass":174.08921}
{"CAS":"338-84-1","Substance Name":"Fluorocarbon FC 70","IUPAC Name":"1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N,N-bis(undecafluoropentyl)pentan-1-amine","Molecular Formula":"C15F33N","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C15F33N/c16-1(17,4(22,23)10(34,35)36)7(28,29)13(43,44)49(14(45,46)8(30,31)2(18,19)5(24,25)11(37,38)39)15(47,48)9(32,33)3(20,21)6(26,27)12(40,41)42","InChIKey":"AQZYBQIAUSKCCS-UHFFFAOYSA-N","Average Mass":821.119,"Monoisotopic Mass":820.95038}
{"CAS":"223645-67-8","Substance Name":"Ripasudil","Molecular Formula":"C15H18FN3O2S","SMILES":"C[C@H]1CNCCCN1S(=O)(=O)C1=CC=CC2=C1C(F)=CN=C2","InChI":"InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1","InChIKey":"QSKQVZWVLOIIEV-NSHDSACASA-N","Average Mass":323.39,"Monoisotopic Mass":323.11038}
{"CAS":"191-33-3","Substance Name":"Olympicene","IUPAC Name":"6H-Benzo[cd]pyrene","Molecular Formula":"C19H12","SMILES":"C1C2=CC=CC3=C2C2=C(C=CC4=CC=CC1=C24)C=C3","InChI":"InChI=1S/C19H12/c1-3-12-7-9-14-10-8-13-4-2-6-16-11-15(5-1)17(12)19(14)18(13)16/h1-10H,11H2","InChIKey":"CFXWAPSYPXUYCO-UHFFFAOYSA-N","Average Mass":240.305,"Monoisotopic Mass":240.0939}
{"CAS":"644-26-8","Substance Name":"Amylocaine","IUPAC Name":"1-(Dimethylamino)-2-methylbutan-2-yl benzoate","Molecular Formula":"C14H21NO2","SMILES":"CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3","InChIKey":"FDMBBCOBEAVDAO-UHFFFAOYSA-N","Average Mass":235.327,"Monoisotopic Mass":235.15723}
{"CAS":"1003318-67-9","Substance Name":"Oxathiapiprolin","IUPAC Name":"1-(4-{4-[5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one","Molecular Formula":"C24H22F5N5O2S","SMILES":"CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F","InChI":"InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3","InChIKey":"IAQLCKZJGNTRDO-UHFFFAOYSA-N","Average Mass":539.53,"Monoisotopic Mass":539.14144}
{"CAS":"503-29-7","Substance Name":"Azetidine","IUPAC Name":"Azetidine","Molecular Formula":"C3H7N","SMILES":"C1CNC1","InChI":"InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2","InChIKey":"HONIICLYMWZJFZ-UHFFFAOYSA-N","Average Mass":57.096,"Monoisotopic Mass":57.05785}
{"CAS":"85-36-9","Substance Name":"Acetrizoic acid","IUPAC Name":"3-Acetamido-2,4,6-triiodobenzoic acid","Molecular Formula":"C9H6I3NO3","SMILES":"CC(=O)NC1=C(I)C=C(I)C(C(O)=O)=C1I","InChI":"InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)","InChIKey":"GNOGSFBXBWBTIG-UHFFFAOYSA-N","Average Mass":556.864,"Monoisotopic Mass":556.74818}
{"CAS":"565-99-1","Substance Name":"3alpha-Hydroxy-5beta-pregnane-11,10-dione","Molecular Formula":"C21H32O3","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,19-,20+,21-/m1/s1","InChIKey":"DUHUCHOQIDJXAT-CSXWOMMHSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"1773-89-3","Substance Name":"Chlorendate dimethyl","IUPAC Name":"Dimethyl 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate","Molecular Formula":"C11H8Cl6O4","SMILES":"COC(=O)C1C(C(=O)OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl","InChI":"InChI=1S/C11H8Cl6O4/c1-20-7(18)3-4(8(19)21-2)10(15)6(13)5(12)9(3,14)11(10,16)17/h3-4H,1-2H3","InChIKey":"MDHHRPHYYRMIPH-UHFFFAOYSA-N","Average Mass":416.88,"Monoisotopic Mass":413.85537}
{"CAS":"965-52-6","Substance Name":"Nifuroxazide","IUPAC Name":"4-Hydroxy-N'-[(5-nitrofuran-2-yl)methylidene]benzohydrazide","Molecular Formula":"C12H9N3O5","SMILES":"OC1=CC=C(C=C1)C(=O)NN=CC1=CC=C(O1)[N+]([O-])=O","InChI":"InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)","InChIKey":"YCWSUKQGVSGXJO-UHFFFAOYSA-N","Average Mass":275.22,"Monoisotopic Mass":275.05422}
{"CAS":"24312-00-3","Substance Name":"Castalagin","Molecular Formula":"C41H26O26","SMILES":"OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O","InChI":"InChI=1/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2","InChIKey":"UDYKDZHZAKSYCO-UHFFFAOYNA-N","Average Mass":934.633,"Monoisotopic Mass":934.07123}
{"CAS":"27470-51-5","Substance Name":"Suxibuzone","IUPAC Name":"4-[(4-Butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid","Molecular Formula":"C24H26N2O6","SMILES":"CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)","InChIKey":"ONWXNHPOAGOMTG-UHFFFAOYSA-N","Average Mass":438.48,"Monoisotopic Mass":438.17909}
{"CAS":"66-79-5","Substance Name":"Oxacillin","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C19H19N3O5S","SMILES":"CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1","InChI":"InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1","InChIKey":"UWYHMGVUTGAWSP-JKIFEVAISA-N","Average Mass":401.44,"Monoisotopic Mass":401.10454}
{"CAS":"2622-30-2","Substance Name":"Carphenazine","IUPAC Name":"1-(10-{3-[4-(2-Hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)propan-1-one","Molecular Formula":"C24H31N3O2S","SMILES":"CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1","InChI":"InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3","InChIKey":"XZSMZRXAEFNJCU-UHFFFAOYSA-N","Average Mass":425.59,"Monoisotopic Mass":425.2137}
{"CAS":"434-22-0","Substance Name":"Nandrolone","IUPAC Name":"17beta-Hydroxyestr-4-en-3-one","Molecular Formula":"C18H26O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1","InChIKey":"NPAGDVCDWIYMMC-IZPLOLCNSA-N","Average Mass":274.404,"Monoisotopic Mass":274.19328}
{"CAS":"92-26-2","Substance Name":"3,6-Acridinediamine, 2,7-dimethyl-","IUPAC Name":"2,7-Dimethylacridine-3,6-diamine","Molecular Formula":"C15H15N3","SMILES":"CC1=CC2=CC3=CC(C)=C(N)C=C3N=C2C=C1N","InChI":"InChI=1S/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3","InChIKey":"HGHJYCKSBMCGRK-UHFFFAOYSA-N","Average Mass":237.306,"Monoisotopic Mass":237.1266}
{"CAS":"211735-76-1","Substance Name":"Farampator","IUPAC Name":"(2,1,3-Benzoxadiazol-5-yl)(piperidin-1-yl)methanone","Molecular Formula":"C12H13N3O2","SMILES":"O=C(N1CCCCC1)C1=CC2=NON=C2C=C1","InChI":"InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2","InChIKey":"XFVRBYKKGGDPAJ-UHFFFAOYSA-N","Average Mass":231.255,"Monoisotopic Mass":231.10078}
{"CAS":"619294-39-2","Substance Name":"3-[(4-Methoxy-1-naphthyl)methyl]-1-pentyl-1H-indole","Molecular Formula":"C25H27NO","SMILES":"CCCCCN1C=C(CC2=CC=C(OC)C3=C2C=CC=C3)C2=CC=CC=C12","InChI":"InChI=1S/C25H27NO/c1-3-4-9-16-26-18-20(22-11-7-8-13-24(22)26)17-19-14-15-25(27-2)23-12-6-5-10-21(19)23/h5-8,10-15,18H,3-4,9,16-17H2,1-2H3","InChIKey":"OTYBPWBZUDBUQS-UHFFFAOYSA-N","Average Mass":357.497,"Monoisotopic Mass":357.20926}
{"CAS":"68399-81-5","Substance Name":"TAPSO","IUPAC Name":"3-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}-2-hydroxypropane-1-sulfonic acid","Molecular Formula":"C7H17NO7S","SMILES":"OCC(CO)(CO)NCC(O)CS(O)(=O)=O","InChI":"InChI=1/C7H17NO7S/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15/h6,8-12H,1-5H2,(H,13,14,15)","InChIKey":"RZQXOGQSPBYUKH-UHFFFAOYSA-N","Average Mass":259.27,"Monoisotopic Mass":259.07257}
{"CAS":"6974-32-9","Substance Name":".beta.-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate","IUPAC Name":"1-O-Acetyl-2,3,5-tri-O-benzoyl-beta-D-ribofuranose","Molecular Formula":"C28H24O9","SMILES":"CC(=O)O[C@@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](OC(=O)C2=CC=CC=C2)[C@H]1OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C28H24O9/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)19-11-5-2-6-12-19/h2-16,22-24,28H,17H2,1H3/t22-,23-,24-,28-/m1/s1","InChIKey":"GCZABPLTDYVJMP-CBUXHAPBSA-N","Average Mass":504.491,"Monoisotopic Mass":504.14203}
{"CAS":"65-49-6","Substance Name":"p-Aminosalicylic acid","IUPAC Name":"4-Amino-2-hydroxybenzoic acid","Molecular Formula":"C7H7NO3","SMILES":"NC1=CC=C(C(O)=O)C(O)=C1","InChI":"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","InChIKey":"WUBBRNOQWQTFEX-UHFFFAOYSA-N","Average Mass":153.137,"Monoisotopic Mass":153.04259}
{"CAS":"68550-75-4","Substance Name":"N-Cyclohexyl-4-((1,2-dihydro-2-oxo-6-quinolyl)oxy)-N-methylbutyramide","IUPAC Name":"N-Cyclohexyl-N-methyl-4-[(2-oxo-1,2-dihydroquinolin-6-yl)oxy]butanamide","Molecular Formula":"C20H26N2O3","SMILES":"CN(C1CCCCC1)C(=O)CCCOC1=CC=C2NC(=O)C=CC2=C1","InChI":"InChI=1S/C20H26N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h9-12,14,16H,2-8,13H2,1H3,(H,21,23)","InChIKey":"UIAYVIIHMORPSJ-UHFFFAOYSA-N","Average Mass":342.439,"Monoisotopic Mass":342.19434}
{"CAS":"13108-52-6","Substance Name":"2,3,5,6-Tetrachloro-4-(methylsulfonyl)pyridine","IUPAC Name":"2,3,5,6-Tetrachloro-4-(methanesulfonyl)pyridine","Molecular Formula":"C6H3Cl4NO2S","SMILES":"CS(=O)(=O)C1=C(Cl)C(Cl)=NC(Cl)=C1Cl","InChI":"InChI=1S/C6H3Cl4NO2S/c1-14(12,13)4-2(7)5(9)11-6(10)3(4)8/h1H3","InChIKey":"NMCCNOZOBBWFMN-UHFFFAOYSA-N","Average Mass":294.96,"Monoisotopic Mass":292.86386}
{"CAS":"7446-26-6","Substance Name":"Dizinc pyrophosphate","IUPAC Name":"Dizinc diphosphate","Molecular Formula":"O7P2Zn2","SMILES":"[Zn++].[Zn++].[O-]P([O-])(=O)OP([O-])([O-])=O","InChI":"InChI=1S/H4O7P2.2Zn/c1-8(2,3)7-9(4,5)6;;/h(H2,1,2,3)(H2,4,5,6);;/q;2*+2/p-4","InChIKey":"OMSYGYSPFZQFFP-UHFFFAOYSA-J","Average Mass":304.7,"Monoisotopic Mass":301.77021}
{"CAS":"1314-62-1","Substance Name":"Vanadium oxide (V2O5)"}
{"CAS":"367929-02-0","Substance Name":"8beta-Vinylestra-1,3,5(10)-triene-3,17beta-ol","Molecular Formula":"C20H26O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21C=C","InChI":"InChI=1S/C20H26O2/c1-3-20-11-8-13-12-14(21)4-5-15(13)16(20)9-10-19(2)17(20)6-7-18(19)22/h3-5,12,16-18,21-22H,1,6-11H2,2H3/t16-,17-,18+,19+,20-/m1/s1","InChIKey":"NMCRWZRLOOYKTG-SWBPCFCJSA-N","Average Mass":298.426,"Monoisotopic Mass":298.19328}
{"CAS":"5273-86-9","Substance Name":"beta-Asarone","IUPAC Name":"1,2,4-Trimethoxy-5-[(1Z)-prop-1-en-1-yl]benzene","Molecular Formula":"C12H16O3","SMILES":"COC1=CC(OC)=C(OC)C=C1\\C=C/C","InChI":"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-","InChIKey":"RKFAZBXYICVSKP-WAYWQWQTSA-N","Average Mass":208.257,"Monoisotopic Mass":208.10994}
{"CAS":"42597-57-9","Substance Name":"Ronifibrate","IUPAC Name":"3-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxy}propyl pyridine-3-carboxylate","Molecular Formula":"C19H20ClNO5","SMILES":"CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C1=CN=CC=C1","InChI":"InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3","InChIKey":"AYJVGKWCGIYEAK-UHFFFAOYSA-N","Average Mass":377.82,"Monoisotopic Mass":377.103}
{"CAS":"329-98-6","Substance Name":"Phenylmethanesulfonyl fluoride","IUPAC Name":"Phenylmethanesulfonyl fluoride","Molecular Formula":"C7H7FO2S","SMILES":"FS(=O)(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2","InChIKey":"YBYRMVIVWMBXKQ-UHFFFAOYSA-N","Average Mass":174.19,"Monoisotopic Mass":174.01508}
{"CAS":"3485-62-9","Substance Name":"Clidinium bromide","IUPAC Name":"3-{[Hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azabicyclo[2.2.2]octan-1-ium bromide","Molecular Formula":"C22H26BrNO3","SMILES":"[Br-].C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1","InChIKey":"GKEGFOKQMZHVOW-UHFFFAOYSA-M","Average Mass":432.358,"Monoisotopic Mass":431.10961}
{"CAS":"38129-37-2","Substance Name":"Bicyclomycin","IUPAC Name":"(1S,6R)-6-Hydroxy-5-methylidene-1-[(1R,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione","Molecular Formula":"C12H18N2O7","SMILES":"C[C@](O)(CO)[C@@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2","InChI":"InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10+,11-,12+/m1/s1","InChIKey":"WOUDXEYYJPOSNE-IGCXTIMSSA-N","Average Mass":302.283,"Monoisotopic Mass":302.1114}
{"CAS":"121-68-6","Substance Name":"Dithiobenzoic acid","IUPAC Name":"Benzenecarbodithioic acid","Molecular Formula":"C7H6S2","SMILES":"SC(=S)C1=CC=CC=C1","InChI":"InChI=1S/C7H6S2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","InChIKey":"ZGRWZUDBZZBJQB-UHFFFAOYSA-N","Average Mass":154.25,"Monoisotopic Mass":153.99109}
{"CAS":"3801-06-7","Substance Name":"Fluorometholone acetate [USAN:USP]","IUPAC Name":"9-Fluoro-11beta-hydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl acetate","Molecular Formula":"C24H31FO5","SMILES":"C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12","InChI":"InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1","InChIKey":"YRFXGQHBPBMFHW-SBTZIJSASA-N","Average Mass":418.505,"Monoisotopic Mass":418.21555}
{"CAS":"54063-53-5","Substance Name":"Propafenone","IUPAC Name":"1-{2-[2-Hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one","Molecular Formula":"C21H27NO3","SMILES":"CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1","InChI":"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3","InChIKey":"JWHAUXFOSRPERK-UHFFFAOYSA-N","Average Mass":341.451,"Monoisotopic Mass":341.19909}
{"CAS":"1782-79-2","Substance Name":"Linderone","Molecular Formula":"C16H14O5","SMILES":"COC1=C(OC)C(=O)C(C(=O)\\C=C\\C2=CC=CC=C2)C1=O","InChI":"InChI=1S/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,12H,1-2H3/b9-8+","InChIKey":"FKHHPTUDGBEHEL-CMDGGOBGSA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"100-92-5","Substance Name":"Mephentermine","IUPAC Name":"N,2-Dimethyl-1-phenylpropan-2-amine","Molecular Formula":"C11H17N","SMILES":"CNC(C)(C)CC1=CC=CC=C1","InChI":"InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3","InChIKey":"RXQCGGRTAILOIN-UHFFFAOYSA-N","Average Mass":163.264,"Monoisotopic Mass":163.1361}
{"CAS":"571-22-2","Substance Name":"5beta-Dihydrotestosterone","IUPAC Name":"17beta-Hydroxy-5beta-androstan-3-one","Molecular Formula":"C19H30O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1","InChIKey":"NVKAWKQGWWIWPM-MISPCMORSA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"7440-42-8","Substance Name":"Boron","IUPAC Name":"Boron","Molecular Formula":"B","SMILES":"[B]","InChI":"InChI=1S/B","InChIKey":"ZOXJGFHDIHLPTG-UHFFFAOYSA-N","Average Mass":10.81,"Monoisotopic Mass":11.0093}
{"CAS":"21572-32-7","Substance Name":"2-Chloro-1-phenylethanone oxime","IUPAC Name":"N-(2-Chloro-1-phenylethylidene)hydroxylamine","Molecular Formula":"C8H8ClNO","SMILES":"ON=C(CCl)C1=CC=CC=C1","InChI":"InChI=1S/C8H8ClNO/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H,6H2","InChIKey":"VLXDSXLUNPBBOT-UHFFFAOYSA-N","Average Mass":169.61,"Monoisotopic Mass":169.02944}
{"CAS":"353231-17-1","Substance Name":"2,2,2-Trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(3-pyridinylmethyl)ethanesulfonamide","IUPAC Name":"2,2,2-Trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[(pyridin-3-yl)methyl]ethane-1-sulfonamide","Molecular Formula":"C21H19F3N2O4S","SMILES":"COC1=CC=CC=C1OC1=CC=C(C=C1)N(CC1=CN=CC=C1)S(=O)(=O)CC(F)(F)F","InChI":"InChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3","InChIKey":"ALMACYDZFBMGOR-UHFFFAOYSA-N","Average Mass":452.45,"Monoisotopic Mass":452.10176}
{"CAS":"305-58-8","Substance Name":"D-Glucopyranose 1,6-bis(dihydrogen phosphate)","IUPAC Name":"1,6-Di-O-phosphono-D-glucopyranose","Molecular Formula":"C6H14O12P2","SMILES":"O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(OP(O)(O)=O)[C@@H]1O","InChI":"InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6?/m1/s1","InChIKey":"RWHOZGRAXYWRNX-GASJEMHNSA-N","Average Mass":340.114,"Monoisotopic Mass":339.99605}
{"CAS":"1044511-01-4","Substance Name":"Benralizumab"}
{"CAS":"616-24-0","Substance Name":"3-Pentanamine","IUPAC Name":"Pentan-3-amine","Molecular Formula":"C5H13N","SMILES":"CCC(N)CC","InChI":"InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3","InChIKey":"PQPFFKCJENSZKL-UHFFFAOYSA-N","Average Mass":87.166,"Monoisotopic Mass":87.1048}
{"CAS":"26543-89-5","Substance Name":"3,4-Bis[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one","IUPAC Name":"(3R,4R)-3,4-Bis[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one","Molecular Formula":"C20H18O6","SMILES":"[H][C@]1(CC2=CC3=C(OCO3)C=C2)COC(=O)[C@]1([H])CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1","InChIKey":"DDWGQGZPYDSYEL-LSDHHAIUSA-N","Average Mass":354.358,"Monoisotopic Mass":354.11034}
{"CAS":"146877-60-3","Substance Name":"rel-1-[(1R,2S,3S,5S)-8-Methyl-3-(2-naphthalenyl)-8-azabicyclo[3.2.1]oct-2-yl]-1-propanone","Molecular Formula":"C21H25NO","SMILES":"CCC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1C1=CC3=C(C=CC=C3)C=C1)N2C","InChI":"InChI=1/C21H25NO/c1-3-20(23)21-18(13-17-10-11-19(21)22(17)2)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-19,21H,3,10-11,13H2,1-2H3/t17-,18+,19+,21-/s2","InChIKey":"WJVLEIDMFWNIAA-UFSKZXNXNA-N","Average Mass":307.437,"Monoisotopic Mass":307.19361}
{"CAS":"2568-90-3","Substance Name":"Butane, 1,1'-[methylenebis(oxy)]bis-","IUPAC Name":"1-(Butoxymethoxy)butane","Molecular Formula":"C9H20O2","SMILES":"CCCCOCOCCCC","InChI":"InChI=1S/C9H20O2/c1-3-5-7-10-9-11-8-6-4-2/h3-9H2,1-2H3","InChIKey":"QLCJOAMJPCOIDI-UHFFFAOYSA-N","Average Mass":160.257,"Monoisotopic Mass":160.14633}
{"CAS":"20601-83-6","Substance Name":"Mercury selenide (HgSe)","IUPAC Name":"(Selenido)mercury","Molecular Formula":"HgSe","SMILES":"[Se]=[Hg]","InChI":"InChI=1S/Hg.Se","InChIKey":"YQMLDSWXEQOSPP-UHFFFAOYSA-N","Average Mass":279.56,"Monoisotopic Mass":281.88716}
{"CAS":"757-58-4","Substance Name":"Pentaethyl ethyltetraphosphate","IUPAC Name":"Pentaethyl ethyltetraphosphate","Molecular Formula":"C12H30O13P4","SMILES":"CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC","InChI":"InChI=1/C12H30O13P4/c1-7-17-26(13,18-8-2)23-28(15,21-11-5)25-29(16,22-12-6)24-27(14,19-9-3)20-10-4/h7-12H2,1-6H3","InChIKey":"DAJYZXUXDOSMCG-UHFFFAOYSA-N","Average Mass":506.254,"Monoisotopic Mass":506.06369}
{"CAS":"14611-51-9","Substance Name":"Selegiline","IUPAC Name":"N-Methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine","Molecular Formula":"C13H17N","SMILES":"C[C@H](CC1=CC=CC=C1)N(C)CC#C","InChI":"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1","InChIKey":"MEZLKOACVSPNER-GFCCVEGCSA-N","Average Mass":187.286,"Monoisotopic Mass":187.1361}
{"CAS":"31883-05-3","Substance Name":"Moricizine","IUPAC Name":"Ethyl {10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate","Molecular Formula":"C22H25N3O4S","SMILES":"CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1","InChI":"InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)","InChIKey":"FUBVWMNBEHXPSU-UHFFFAOYSA-N","Average Mass":427.52,"Monoisotopic Mass":427.15658}
{"CAS":"59-92-7","Substance Name":"Levodopa","IUPAC Name":"3-Hydroxy-L-tyrosine","Molecular Formula":"C9H11NO4","SMILES":"N[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O","InChI":"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1","InChIKey":"WTDRDQBEARUVNC-LURJTMIESA-N","Average Mass":197.19,"Monoisotopic Mass":197.06881}
{"CAS":"54687-43-3","Substance Name":"Methyl-DMA","IUPAC Name":"1-(2,5-Dimethoxyphenyl)-N-methylpropan-2-amine","Molecular Formula":"C12H19NO2","SMILES":"CNC(C)CC1=C(OC)C=CC(OC)=C1","InChI":"InChI=1S/C12H19NO2/c1-9(13-2)7-10-8-11(14-3)5-6-12(10)15-4/h5-6,8-9,13H,7H2,1-4H3","InChIKey":"RSDBPMOXIPCTPN-UHFFFAOYSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"866488-53-1","Substance Name":"LY 450139","IUPAC Name":"(2S)-2-Hydroxy-3-methyl-N-[(2S)-1-{[(1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]amino}-1-oxopropan-2-yl]butanamide","Molecular Formula":"C19H27N3O4","SMILES":"CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@H]1C2=CC=CC=C2CCN(C)C1=O","InChI":"InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1","InChIKey":"PKXWXXPNHIWQHW-RCBQFDQVSA-N","Average Mass":361.442,"Monoisotopic Mass":361.20016}
{"CAS":"143205-42-9","Substance Name":"(melle-4)cyclosporin","IUPAC Name":"(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-Butan-2-yl]-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)\n-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone","Molecular Formula":"C62H111N11O12","SMILES":"[H][C@@]1([C@@H](C)CC)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C","InChI":"InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1","InChIKey":"RPJPZDVUUKWPGT-FOIHOXPVSA-N","Average Mass":1202.635,"Monoisotopic Mass":1201.84137}
{"CAS":"573-83-1","Substance Name":"Potassium picrate","IUPAC Name":"Potassium 2,4,6-trinitrophenolate","Molecular Formula":"C6H2KN3O7","SMILES":"[K+].[O-]C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H3N3O7.K/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;/q;+1/p-1","InChIKey":"RBGOCSKFMWMTRZ-UHFFFAOYSA-M","Average Mass":267.194,"Monoisotopic Mass":266.95298}
{"CAS":"31477-60-8","Substance Name":"Ormeloxifene","IUPAC Name":"1-(2-{4-[(3S,4S)-7-Methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenoxy}ethyl)pyrrolidine","Molecular Formula":"C30H35NO3","SMILES":"COC1=CC=C2[C@@H]([C@@H](C3=CC=CC=C3)C(C)(C)OC2=C1)C1=CC=C(OCCN2CCCC2)C=C1","InChI":"InChI=1/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/s2","InChIKey":"XZEUAXYWNKYKPL-URLMMPGGSA-N","Average Mass":457.614,"Monoisotopic Mass":457.26169}
{"CAS":"115956-12-2","Substance Name":"Dolasetron","IUPAC Name":"(5s,6R,8r,9aS)-3-Oxooctahydro-2H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate","Molecular Formula":"C19H20N2O3","SMILES":"[H][C@]12C[C@@H](C[C@]3([H])CC(C1)C(=O)CN23)OC(=O)C1=CNC2=C1C=CC=C2","InChI":"InChI=1/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+","InChIKey":"UKTAZPQNNNJVKR-MMUVGSQPNA-N","Average Mass":324.38,"Monoisotopic Mass":324.14739}
{"CAS":"126784-99-4","Substance Name":"Ulipristal acetate","IUPAC Name":"11beta-[4-(Dimethylamino)phenyl]-3,20-dioxo-19-norpregna-4,9-dien-17-yl acetate","Molecular Formula":"C30H37NO4","SMILES":"CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(OC(C)=O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12","InChI":"InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1","InChIKey":"OOLLAFOLCSJHRE-ZHAKMVSLSA-N","Average Mass":475.629,"Monoisotopic Mass":475.27226}
{"CAS":"95522-45-5","Substance Name":"2-(Chloromethyl)oxirane--2-methyl-1H-imidazole (1/1)","IUPAC Name":"2-(Chloromethyl)oxirane--2-methyl-1H-imidazole (1/1)","Molecular Formula":"C7H11ClN2O","SMILES":"ClCC1CO1.CC1=NC=CN1","InChI":"InChI=1/C4H6N2.C3H5ClO/c1-4-5-2-3-6-4;4-1-3-2-5-3/h2-3H,1H3,(H,5,6);3H,1-2H2","InChIKey":"DEMLYXMVPJAVFU-UHFFFAOYSA-N","Average Mass":174.63,"Monoisotopic Mass":174.05599}
{"CAS":"94470-67-4","Substance Name":"(+/-)-Cromakalim","IUPAC Name":"(3R,4S)-3-Hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-6-carbonitrile","Molecular Formula":"C16H18N2O3","SMILES":"CC1(C)OC2=C(C=C(C=C2)C#N)[C@@H]([C@H]1O)N1CCCC1=O","InChI":"InChI=1/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/s2","InChIKey":"TVZCRIROJQEVOT-LSDHHAIUSA-N","Average Mass":286.331,"Monoisotopic Mass":286.13174}
{"CAS":"21482-59-7","Substance Name":"Tetramethyldiborane","IUPAC Name":"Tetramethyldiborane","Molecular Formula":"C4H12B2","SMILES":"CB(C)B(C)C","InChI":"InChI=1S/C4H12B2/c1-5(2)6(3)4/h1-4H3","InChIKey":"VEZLVPXBIWEVFU-UHFFFAOYSA-N","Average Mass":81.76,"Monoisotopic Mass":82.11251}
{"CAS":"1336-79-4","Substance Name":"Indican"}
{"CAS":"8046-19-3","Substance Name":"Styrax balsam"}
{"CAS":"12026-04-9","Substance Name":"Nickel hydroxide oxide (Ni(OH)O)","IUPAC Name":"Hydroxido(oxido)nickel","Molecular Formula":"HNiO2","SMILES":"O[Ni]=O","InChI":"InChI=1S/Ni.H2O.O/h;1H2;/q+1;;/p-1","InChIKey":"VUFYPLUHTVSSGR-UHFFFAOYSA-M","Average Mass":91.699,"Monoisotopic Mass":90.933}
{"CAS":"117-83-9","Substance Name":"Bis(2-butoxyethyl) phthalate","IUPAC Name":"Bis(2-butoxyethyl) benzene-1,2-dicarboxylate","Molecular Formula":"C20H30O6","SMILES":"CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC","InChI":"InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3","InChIKey":"CMCJNODIWQEOAI-UHFFFAOYSA-N","Average Mass":366.454,"Monoisotopic Mass":366.20424}
{"CAS":"13560-89-9","Substance Name":"Dechlorane Plus","IUPAC Name":"1,2,3,4,7,8,9,10,13,13,14,14-Dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro-1,4:7,10-dimethanodibenzo[a,e][8]annulene","Molecular Formula":"C18H12Cl12","SMILES":"ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl","InChI":"InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2","InChIKey":"UGQQAJOWXNCOPY-UHFFFAOYSA-N","Average Mass":653.69,"Monoisotopic Mass":647.72013}
{"CAS":"138977-28-3","Substance Name":"Capsazepine","IUPAC Name":"N-[2-(4-Chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide","Molecular Formula":"C19H21ClN2O2S","SMILES":"OC1=C(O)C=C2CN(CCCC2=C1)C(=S)NCCC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)","InChIKey":"DRCMAZOSEIMCHM-UHFFFAOYSA-N","Average Mass":376.9,"Monoisotopic Mass":376.10123}
{"CAS":"94421-68-8","Substance Name":"Anandamide","IUPAC Name":"(5Z,8Z,11Z,14Z)-N-(2-Hydroxyethyl)icosa-5,8,11,14-tetraenamide","Molecular Formula":"C22H37NO2","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCO","InChI":"InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-","InChIKey":"LGEQQWMQCRIYKG-DOFZRALJSA-N","Average Mass":347.543,"Monoisotopic Mass":347.28243}
{"CAS":"518-75-2","Substance Name":"Citrinin","IUPAC Name":"(3R,4S)-8-Hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-2-benzopyran-7-carboxylic acid","Molecular Formula":"C13H14O5","SMILES":"C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C","InChI":"InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1","InChIKey":"CQIUKKVOEOPUDV-IYSWYEEDSA-N","Average Mass":250.25,"Monoisotopic Mass":250.08412}
{"CAS":"73305-09-6","Substance Name":"2-Amino-5-methoxyindan","IUPAC Name":"5-Methoxy-2,3-dihydro-1H-inden-2-amine","Molecular Formula":"C10H13NO","SMILES":"COC1=CC2=C(CC(N)C2)C=C1","InChI":"InChI=1/C10H13NO/c1-12-10-3-2-7-4-9(11)5-8(7)6-10/h2-3,6,9H,4-5,11H2,1H3","InChIKey":"HLXHCNWEVQNNKA-UHFFFAOYSA-N","Average Mass":163.22,"Monoisotopic Mass":163.09971}
{"CAS":"126105-12-2","Substance Name":"Siamenoside I","Molecular Formula":"C54H92O24","SMILES":"[H]C(CC[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@@]3([H])CC=C4[C@@]([H])(CC[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)(O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O","InChI":"InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1","InChIKey":"XJIPREFALCDWRQ-KGFBLRRZSA-N","Average Mass":1125.306,"Monoisotopic Mass":1124.59785}
{"CAS":"8016-49-7","Substance Name":"Pumpkin seed oil"}
{"CAS":"51799-36-1","Substance Name":"5-Oxo-1,2,3,4-pentatetraen-1-one","IUPAC Name":"Pentatetraene-1,5-dione","Molecular Formula":"C5O2","SMILES":"O=C=C=C=C=C=O","InChI":"InChI=1/C5O2/c6-4-2-1-3-5-7","InChIKey":"BKMBQDLZBSCFGV-UHFFFAOYSA-N","Average Mass":92.053,"Monoisotopic Mass":91.98983}
{"CAS":"34966-41-1","Substance Name":"Cartazolate","IUPAC Name":"Ethyl 4-(butylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate","Molecular Formula":"C15H22N4O2","SMILES":"CCCCNC1=C2C=NN(CC)C2=NC=C1C(=O)OCC","InChI":"InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)","InChIKey":"IQNQAOGGWGCROX-UHFFFAOYSA-N","Average Mass":290.367,"Monoisotopic Mass":290.17428}
{"CAS":"2297-30-5","Substance Name":"Androstenediol dipropionate","IUPAC Name":"3beta,17beta-Androst-5-ene-3,17-diyl dipropanoate","Molecular Formula":"C25H38O4","SMILES":"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC","InChI":"InChI=1S/C25H38O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h7,17-21H,5-6,8-15H2,1-4H3/t17-,18-,19-,20-,21-,24-,25-/m0/s1","InChIKey":"ZDDFOEZPFDWEQS-YMKPZFJOSA-N","Average Mass":402.575,"Monoisotopic Mass":402.27701}
{"CAS":"162870-29-3","Substance Name":"(S)-3,5-Dihydroxyphenylglycine","IUPAC Name":"(2S)-Amino(3,5-dihydroxyphenyl)acetic acid","Molecular Formula":"C8H9NO4","SMILES":"N[C@H](C(O)=O)C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1","InChIKey":"HOOWCUZPEFNHDT-ZETCQYMHSA-N","Average Mass":183.163,"Monoisotopic Mass":183.05316}
{"CAS":"160948-17-4","Substance Name":"RTI-229","IUPAC Name":"[(1R,2S,3S,5S)-3-(4-Iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl](pyrrolidin-1-yl)methanone","Molecular Formula":"C19H25IN2O","SMILES":"CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C1=CC=C(I)C=C1)C(=O)N1CCCC1","InChI":"InChI=1S/C19H25IN2O/c1-21-15-8-9-17(21)18(19(23)22-10-2-3-11-22)16(12-15)13-4-6-14(20)7-5-13/h4-7,15-18H,2-3,8-12H2,1H3/t15-,16+,17+,18-/m0/s1","InChIKey":"HPQILAIJSLHQQC-MLHJIOFPSA-N","Average Mass":424.326,"Monoisotopic Mass":424.10116}
{"CAS":"109605-83-6","Substance Name":"Miyabenol C","IUPAC Name":"(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,2',3,3'-tetrahydro[3,5'-bi-1-benzofuran]-6,7'-diol","Molecular Formula":"C42H32O9","SMILES":"OC1=CC=C(\\C=C/C2=C3[C@@H]([C@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC3=C(O[C@H]([C@@H]3C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)C(O)=C2)C=C1","InChI":"InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-38(25)39(41(50-36)24-7-13-30(45)14-8-24)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-5-11-29(44)12-6-23/h1-21,37,39-41,43-49H/b4-1-/t37-,39+,40+,41-/m1/s1","InChIKey":"OBOUYBKGROJMIK-LWVUTMJRSA-N","Average Mass":680.709,"Monoisotopic Mass":680.20463}
{"CAS":"57756-45-3","Substance Name":"WAY 629","IUPAC Name":"1,2,3,4,8,9,10,11-Octahydro[1,4]diazepino[6,7,1-jk]carbazole","Molecular Formula":"C15H18N2","SMILES":"C1CCC2=C(C1)N1CCNCC3=CC=CC2=C13","InChI":"InChI=1S/C15H18N2/c1-2-7-14-12(5-1)13-6-3-4-11-10-16-8-9-17(14)15(11)13/h3-4,6,16H,1-2,5,7-10H2","InChIKey":"OIGHTPDWPMLMGT-UHFFFAOYSA-N","Average Mass":226.323,"Monoisotopic Mass":226.147}
{"CAS":"492-18-2","Substance Name":"Mersalyl acid sodium salt","IUPAC Name":"Sodium hydroxido{2-[(2-methoxypropyl-kappaC~3~)carbamoyl-kappaO]phenoxy}acetato(2-)mercurate(1-)","Molecular Formula":"C13H16HgNNaO6","SMILES":"[Na+].[Hg++].[O-][H].[H][C-]([H])C(CNC(=O)C1=C(OCC([O-])=O)C=CC=C1)OC","InChI":"InChI=1/C13H16NO5.Hg.Na.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;;1H2/q-1;+2;+1;/p-2","InChIKey":"OSKJPYUSIVPQGP-UHFFFAOYNA-L","Average Mass":505.85,"Monoisotopic Mass":507.05818}
{"CAS":"74220-07-8","Substance Name":"Spirorenone","Molecular Formula":"C24H28O3","SMILES":"[H][C@@]12[C@@H]3C[C@@H]3[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H]2C[C@H]2C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1","InChIKey":"NZUIUYWHFPQZBH-HXCATZOESA-N","Average Mass":364.485,"Monoisotopic Mass":364.20385}
{"CAS":"631-07-2","Substance Name":"Nirvanol","IUPAC Name":"4-Ethyl-4-phenyl-4H-imidazole-2,5-diol","Molecular Formula":"C11H12N2O2","SMILES":"CCC1(N=C(O)N=C1O)C1=CC=CC=C1","InChI":"InChI=1/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)","InChIKey":"UDTWZFJEMMUFLC-UHFFFAOYSA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"NOCAS_1336313","Substance Name":"20alpha-Dihydrotrengestone","Molecular Formula":"C21H27ClO2","SMILES":"[H]O[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C=C(Cl)C4=CC(=O)C=C[C@@]4(C)[C@]3([H])CC[C@]12C","InChI":"InChI=1S/C21H27ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h6,8,10-12,14-17,23H,4-5,7,9H2,1-3H3/t12-,14-,15+,16-,17+,20+,21-/m0/s1","InChIKey":"ZKOFMYTZTDIBLP-NTFYRXFASA-N","Average Mass":346.9,"Monoisotopic Mass":346.16996}
{"CAS":"27314-97-2","Substance Name":"Tirapazamine","IUPAC Name":"1,4-Dioxo-1lambda~5~,4lambda~5~-quinoxalin-2-amine","Molecular Formula":"C8H7N3O2","SMILES":"NC1=[N+]([O-])C2=C(C=CC=C2)[N+]([O-])=C1","InChI":"InChI=1S/C8H7N3O2/c9-8-5-10(12)6-3-1-2-4-7(6)11(8)13/h1-5H,9H2","InChIKey":"WQXRHHGJEKOOOR-UHFFFAOYSA-N","Average Mass":177.163,"Monoisotopic Mass":177.05383}
{"CAS":"140218-59-3","Substance Name":"2,4,6-Trinitro-1,3,5-triazine","IUPAC Name":"2,4,6-Trinitro-1,3,5-triazine","Molecular Formula":"C3N6O6","SMILES":"[O-][N+](=O)C1=NC(=NC(=N1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C3N6O6/c10-7(11)1-4-2(8(12)13)6-3(5-1)9(14)15","InChIKey":"NPNRPQIHDJKWMW-UHFFFAOYSA-N","Average Mass":216.069,"Monoisotopic Mass":215.98793}
{"CAS":"229634-97-3","Substance Name":"TAS-108","IUPAC Name":"21-{4-[(Diethylamino)methyl]-2-methoxyphenoxy}-7alpha-methyl-19-norpregna-1,3,5(10)-trien-3-ol","Molecular Formula":"C33H47NO3","SMILES":"[H][C@@]12CC[C@H](CCOC3=CC=C(CN(CC)CC)C=C3OC)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](C)[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C33H47NO3/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3/t22-,25-,28-,29+,32-,33-/m1/s1","InChIKey":"OHCPNHFLPCVWRG-MWSJHZLTSA-N","Average Mass":505.743,"Monoisotopic Mass":505.35559}
{"CAS":"593-60-2","Substance Name":"Vinyl bromide","IUPAC Name":"Bromoethene","Molecular Formula":"C2H3Br","SMILES":"BrC=C","InChI":"InChI=1S/C2H3Br/c1-2-3/h2H,1H2","InChIKey":"INLLPKCGLOXCIV-UHFFFAOYSA-N","Average Mass":106.95,"Monoisotopic Mass":105.94181}
{"CAS":"19542-77-9","Substance Name":"S-Benzyl-N-acetyl-L-cysteine","IUPAC Name":"N-Acetyl-S-benzyl-L-cysteine","Molecular Formula":"C12H15NO3S","SMILES":"CC(=O)N[C@@H](CSCC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1","InChIKey":"BJUXDERNWYKSIQ-NSHDSACASA-N","Average Mass":253.32,"Monoisotopic Mass":253.07727}
{"CAS":"64-85-7","Substance Name":"21-Hydroxyprogesterone","IUPAC Name":"21-Hydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O3","SMILES":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1","InChIKey":"ZESRJSPZRDMNHY-YFWFAHHUSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"1908-87-8","Substance Name":"N-Methyl-2-thiazolidinethione","IUPAC Name":"3-Methyl-1,3-thiazolidine-2-thione","Molecular Formula":"C4H7NS2","SMILES":"CN1CCSC1=S","InChI":"InChI=1S/C4H7NS2/c1-5-2-3-7-4(5)6/h2-3H2,1H3","InChIKey":"RGTLAJIDOSPEDH-UHFFFAOYSA-N","Average Mass":133.23,"Monoisotopic Mass":133.00199}
{"CAS":"166330-10-5","Substance Name":"[Oxydi(2,1-phenylene)]bis(diphenylphosphane)","IUPAC Name":"[Oxydi(2,1-phenylene)]bis(diphenylphosphane)","Molecular Formula":"C36H28OP2","SMILES":"O(C1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C36H28OP2/c1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H","InChIKey":"RYXZOQOZERSHHQ-UHFFFAOYSA-N","Average Mass":538.567,"Monoisotopic Mass":538.16154}
{"CAS":"101831-37-2","Substance Name":"Diclazuril","IUPAC Name":"(4-Chlorophenyl)[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl]acetonitrile","Molecular Formula":"C17H9Cl3N4O2","SMILES":"ClC1=CC=C(C=C1)C(C#N)C1=C(Cl)C=C(C=C1Cl)N1N=CC(=O)NC1=O","InChI":"InChI=1/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)","InChIKey":"ZSZFUDFOPOMEET-UHFFFAOYSA-N","Average Mass":407.64,"Monoisotopic Mass":405.97911}
{"CAS":"294-62-2","Substance Name":"Cyclododecane","IUPAC Name":"Cyclododecane","Molecular Formula":"C12H24","SMILES":"C1CCCCCCCCCCC1","InChI":"InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2","InChIKey":"DDTBPAQBQHZRDW-UHFFFAOYSA-N","Average Mass":168.324,"Monoisotopic Mass":168.1878}
{"CAS":"105-56-6","Substance Name":"Ethyl cyanoacetate","IUPAC Name":"Ethyl cyanoacetate","Molecular Formula":"C5H7NO2","SMILES":"CCOC(=O)CC#N","InChI":"InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3","InChIKey":"ZIUSEGSNTOUIPT-UHFFFAOYSA-N","Average Mass":113.116,"Monoisotopic Mass":113.04768}
{"CAS":"72172-67-9","Substance Name":"Mercury(II) hydride","Molecular Formula":"H2Hg","SMILES":"[H][Hg][H]","InChI":"InChI=1S/Hg.2H","InChIKey":"JUQLLZUJMFHASM-UHFFFAOYSA-N","Average Mass":202.61,"Monoisotopic Mass":203.98629}
{"CAS":"162934-73-8","Substance Name":"(Naphthalen-1-yl)(1-pentyl-1H-pyrrol-3-yl)methanone","IUPAC Name":"(Naphthalen-1-yl)(1-pentyl-1H-pyrrol-3-yl)methanone","Molecular Formula":"C20H21NO","SMILES":"CCCCCN1C=CC(=C1)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C20H21NO/c1-2-3-6-13-21-14-12-17(15-21)20(22)19-11-7-9-16-8-4-5-10-18(16)19/h4-5,7-12,14-15H,2-3,6,13H2,1H3","InChIKey":"VPBJQDBKZSHCPC-UHFFFAOYSA-N","Average Mass":291.394,"Monoisotopic Mass":291.16231}
{"CAS":"90357-63-4","Substance Name":"Brickellin","IUPAC Name":"5-Hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C20H20O9","SMILES":"COC1=C(OC)C=C(C(O)=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1","InChI":"InChI=1S/C20H20O9/c1-24-11-6-9(10(21)7-12(11)25-2)18-20(28-5)17(23)15-13(29-18)8-14(26-3)19(27-4)16(15)22/h6-8,21-22H,1-5H3","InChIKey":"USWPTYUGAMOLAB-UHFFFAOYSA-N","Average Mass":404.371,"Monoisotopic Mass":404.11073}
{"CAS":"159939-87-4","Substance Name":"VR (nerve agent)","IUPAC Name":"S-[2-(Diethylamino)ethyl] O-(2-methylpropyl) methylphosphonothioate","Molecular Formula":"C11H26NO2PS","SMILES":"CCN(CC)CCSP(C)(=O)OCC(C)C","InChI":"InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3","InChIKey":"MNLAVFKVRUQAKW-UHFFFAOYSA-N","Average Mass":267.37,"Monoisotopic Mass":267.14219}
{"CAS":"13283-01-7","Substance Name":"Tungsten(VI) chloride","IUPAC Name":"Tungsten(6+) hexachloride","Molecular Formula":"Cl6W","SMILES":"Cl[W](Cl)(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/6ClH.W/h6*1H;/q;;;;;;+6/p-6","InChIKey":"KPGXUAIFQMJJFB-UHFFFAOYSA-H","Average Mass":396.54,"Monoisotopic Mass":393.76405}
{"CAS":"51012-32-9","Substance Name":"Tiapride","IUPAC Name":"N-[2-(Diethylamino)ethyl]-5-(methanesulfonyl)-2-methoxybenzamide","Molecular Formula":"C15H24N2O4S","SMILES":"CCN(CC)CCNC(=O)C1=CC(=CC=C1OC)S(C)(=O)=O","InChI":"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)","InChIKey":"JTVPZMFULRWINT-UHFFFAOYSA-N","Average Mass":328.43,"Monoisotopic Mass":328.14568}
{"CAS":"851305-26-5","Substance Name":"(5Z)-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one","Molecular Formula":"C17H13NO2S2","SMILES":"C=CCN1C(=S)S\\C(=C/C2=CC=C(O2)C2=CC=CC=C2)C1=O","InChI":"InChI=1S/C17H13NO2S2/c1-2-10-18-16(19)15(22-17(18)21)11-13-8-9-14(20-13)12-6-4-3-5-7-12/h2-9,11H,1,10H2/b15-11-","InChIKey":"YAIFLEPRFXXIFQ-PTNGSMBKSA-N","Average Mass":327.42,"Monoisotopic Mass":327.03877}
{"CAS":"118-10-5","Substance Name":"Cinchonine","IUPAC Name":"(9S)-Cinchonan-9-ol","Molecular Formula":"C19H22N2O","SMILES":"[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)C1=CC=NC2=C1C=CC=C2","InChI":"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1","InChIKey":"KMPWYEUPVWOPIM-QAMTZSDWSA-N","Average Mass":294.398,"Monoisotopic Mass":294.17321}
{"CAS":"7783-60-0","Substance Name":"Sulfur tetrafluoride","IUPAC Name":"Tetrafluoro-lambda~4~-sulfane","Molecular Formula":"F4S","SMILES":"FS(F)(F)F","InChI":"InChI=1S/F4S/c1-5(2,3)4","InChIKey":"QHMQWEPBXSHHLH-UHFFFAOYSA-N","Average Mass":108.05,"Monoisotopic Mass":107.96568}
{"CAS":"566-75-6","Substance Name":"16-Ketoestradiol","IUPAC Name":"3,17beta-Dihydroxyestra-1(10),2,4-trien-16-one","Molecular Formula":"C18H22O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC(=O)[C@@H]2O","InChI":"InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1","InChIKey":"KJDGFQJCHFJTRH-YONAWACDSA-N","Average Mass":286.371,"Monoisotopic Mass":286.1569}
{"CAS":"630-08-0","Substance Name":"Carbon monoxide","IUPAC Name":"Carbon monooxide","Molecular Formula":"CO","SMILES":"[C-]#[O+]","InChI":"InChI=1S/CO/c1-2","InChIKey":"UGFAIRIUMAVXCW-UHFFFAOYSA-N","Average Mass":28.01,"Monoisotopic Mass":27.99491}
{"CAS":"61869-08-7","Substance Name":"(-)-Paroxetine","IUPAC Name":"(3S,4R)-3-{[(2H-1,3-Benzodioxol-5-yl)oxy]methyl}-4-(4-fluorophenyl)piperidine","Molecular Formula":"C19H20FNO3","SMILES":"FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1","InChI":"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1","InChIKey":"AHOUBRCZNHFOSL-YOEHRIQHSA-N","Average Mass":329.371,"Monoisotopic Mass":329.14272}
{"CAS":"10241-05-1","Substance Name":"Molybdenum chloride (MoCl5)","IUPAC Name":"Molybdenum(5+) pentachloride","Molecular Formula":"Cl5Mo","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mo+5]","InChI":"InChI=1S/5ClH.Mo/h5*1H;/q;;;;;+5/p-5","InChIKey":"GICWIDZXWJGTCI-UHFFFAOYSA-I","Average Mass":273.2,"Monoisotopic Mass":272.74967}
{"CAS":"15639-50-6","Substance Name":"Safingol","IUPAC Name":"(2S,3S)-2-Aminooctadecane-1,3-diol","Molecular Formula":"C18H39NO2","SMILES":"CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO","InChI":"InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1","InChIKey":"OTKJDMGTUTTYMP-ROUUACIJSA-N","Average Mass":301.515,"Monoisotopic Mass":301.29808}
{"CAS":"6249-04-3","Substance Name":"1H-Pyrrole-2,5-dimethanol","IUPAC Name":"(1H-Pyrrole-2,5-diyl)dimethanol","Molecular Formula":"C6H9NO2","SMILES":"OCC1=CC=C(CO)N1","InChI":"InChI=1S/C6H9NO2/c8-3-5-1-2-6(4-9)7-5/h1-2,7-9H,3-4H2","InChIKey":"INNRTGSPTOTXLK-UHFFFAOYSA-N","Average Mass":127.143,"Monoisotopic Mass":127.06333}
{"CAS":"174393-13-6","Substance Name":"(4S)-4-(4,4-Diphenylbutyl)-L-glutamic acid","Molecular Formula":"C21H25NO4","SMILES":"[H]C(CCCC(C1=CC=CC=C1)C1=CC=CC=C1)(C[C@H](N)C(O)=O)C(O)=O","InChI":"InChI=1S/C21H25NO4/c22-19(21(25)26)14-17(20(23)24)12-7-13-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14,22H2,(H,23,24)(H,25,26)/t17-,19-/m0/s1","InChIKey":"DWLOVDOPFJPWNE-HKUYNNGSSA-N","Average Mass":355.434,"Monoisotopic Mass":355.17836}
{"CAS":"3511-16-8","Substance Name":"Hetacillin","IUPAC Name":"(2S,5R,6R)-6-[(4R)-2,2-Dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C19H23N3O4S","SMILES":"CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1","InChIKey":"DXVUYOAEDJXBPY-NFFDBFGFSA-N","Average Mass":389.47,"Monoisotopic Mass":389.14093}
{"CAS":"925448-93-7","Substance Name":"Cerlapirdine","IUPAC Name":"N,N-Dimethyl-3-{[3-(naphthalene-1-sulfonyl)-1H-indazol-5-yl]oxy}propan-1-amine","Molecular Formula":"C22H23N3O3S","SMILES":"CN(C)CCCOC1=CC=C2NN=C(C2=C1)S(=O)(=O)C1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)","InChIKey":"NXQGEDVQXVTCDA-UHFFFAOYSA-N","Average Mass":409.5,"Monoisotopic Mass":409.14601}
{"CAS":"488-10-8","Substance Name":"Jasmone","IUPAC Name":"3-Methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one","Molecular Formula":"C11H16O","SMILES":"CC\\C=C/CC1=C(C)CCC1=O","InChI":"InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-","InChIKey":"XMLSXPIVAXONDL-PLNGDYQASA-N","Average Mass":164.248,"Monoisotopic Mass":164.12011}
{"CAS":"71461-18-2","Substance Name":"Tonazocine","Molecular Formula":"C23H35NO2","SMILES":"CCCCCC(=O)CC[C@]1(C)[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2C","InChI":"InChI=1/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23-/s2","InChIKey":"UDNUCVYCLQJJBY-LUBZKBGCNA-N","Average Mass":357.538,"Monoisotopic Mass":357.26678}
{"CAS":"54390-94-2","Substance Name":"1-Methyl-4-piperidinyl alpha-cyclobutyl-alpha-hydroxybenzeneacetate","IUPAC Name":"1-Methylpiperidin-4-yl cyclobutyl(hydroxy)phenylacetate","Molecular Formula":"C18H25NO3","SMILES":"CN1CCC(CC1)OC(=O)C(O)(C1CCC1)C1=CC=CC=C1","InChI":"InChI=1/C18H25NO3/c1-19-12-10-16(11-13-19)22-17(20)18(21,15-8-5-9-15)14-6-3-2-4-7-14/h2-4,6-7,15-16,21H,5,8-13H2,1H3","InChIKey":"LOBGXFLATZQVKC-UHFFFAOYSA-N","Average Mass":303.402,"Monoisotopic Mass":303.18344}
{"CAS":"309-00-2","Substance Name":"Aldrin","IUPAC Name":"(1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene","Molecular Formula":"C12H8Cl6","SMILES":"[H][C@]12C[C@]([H])(C=C1)[C@]1([H])[C@@]2([H])[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl","InChI":"InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-","InChIKey":"QBYJBZPUGVGKQQ-SJJAEHHWSA-N","Average Mass":364.9,"Monoisotopic Mass":361.87572}
{"CAS":"224785-90-4","Substance Name":"Vardenafil","IUPAC Name":"2-[2-Ethoxy-5-(4-ethylpiperazine-1-sulfonyl)phenyl]-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one","Molecular Formula":"C23H32N6O4S","SMILES":"CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1","InChI":"InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)","InChIKey":"SECKRCOLJRRGGV-UHFFFAOYSA-N","Average Mass":488.61,"Monoisotopic Mass":488.22057}
{"CAS":"15932-80-6","Substance Name":"Pulegone","IUPAC Name":"5-Methyl-2-(propan-2-ylidene)cyclohexan-1-one","Molecular Formula":"C10H16O","SMILES":"CC1CCC(=C(C)C)C(=O)C1","InChI":"InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3","InChIKey":"NZGWDASTMWDZIW-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"84901-45-1","Substance Name":"2-(2-Oxo-3-phenyl-2,3-dihydro-1H-indol-1-yl)acetamide","IUPAC Name":"2-(2-Oxo-3-phenyl-2,3-dihydro-1H-indol-1-yl)acetamide","Molecular Formula":"C16H14N2O2","SMILES":"NC(=O)CN1C(=O)C(C2=C1C=CC=C2)C1=CC=CC=C1","InChI":"InChI=1/C16H14N2O2/c17-14(19)10-18-13-9-5-4-8-12(13)15(16(18)20)11-6-2-1-3-7-11/h1-9,15H,10H2,(H2,17,19)","InChIKey":"MVZYGLQQNPFARE-UHFFFAOYSA-N","Average Mass":266.3,"Monoisotopic Mass":266.10553}
{"CAS":"105879-13-8","Substance Name":"Trifluoromethylisocyanide","IUPAC Name":"Trifluoro(isocyano)methane","Molecular Formula":"C2F3N","SMILES":"FC(F)(F)[N+]#[C-]","InChI":"InChI=1S/C2F3N/c1-6-2(3,4)5","InChIKey":"LKHQVUSYAMWNQZ-UHFFFAOYSA-N","Average Mass":95.024,"Monoisotopic Mass":94.99828}
{"CAS":"128625-52-5","Substance Name":"PyBOP","IUPAC Name":"[(1H-Benzotriazol-1-yl)oxy]tri(pyrrolidin-1-yl)phosphanium hexafluoridophosphate(1-)","Molecular Formula":"C18H28F6N6OP2","SMILES":"F[P-](F)(F)(F)(F)F.C1CCN(C1)[P+](ON1N=NC2=CC=CC=C12)(N1CCCC1)N1CCCC1","InChI":"InChI=1S/C18H28N6OP.F6P/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-7(2,3,4,5)6/h1-2,9-10H,3-8,11-16H2;/q+1;-1","InChIKey":"VIAFLMPQBHAMLI-UHFFFAOYSA-N","Average Mass":520.401,"Monoisotopic Mass":520.1704}
{"CAS":"489-84-9","Substance Name":"Guaiazulene","IUPAC Name":"1,4-Dimethyl-7-(propan-2-yl)azulene","Molecular Formula":"C15H18","SMILES":"CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1","InChI":"InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3","InChIKey":"FWKQNCXZGNBPFD-UHFFFAOYSA-N","Average Mass":198.309,"Monoisotopic Mass":198.14085}
{"CAS":"53850-36-5","Substance Name":"Rutherfordium","IUPAC Name":"Rutherfordium","Molecular Formula":"Rf","SMILES":"[Rf]","InChI":"InChI=1S/Rf","InChIKey":"YGPLJIIQQIDVFJ-UHFFFAOYSA-N","Average Mass":267,"Monoisotopic Mass":267}
{"CAS":"76-59-5","Substance Name":"Bromothymol blue","IUPAC Name":"3,3-Bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-2,1lambda~6~-benzoxathiole-1,1(3H)-dione","Molecular Formula":"C27H28Br2O5S","SMILES":"CC(C)C1=CC(=C(C)C(Br)=C1O)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=C(C)C(Br)=C(O)C(=C1)C(C)C","InChI":"InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3","InChIKey":"NUHCTOLBWMJMLX-UHFFFAOYSA-N","Average Mass":624.38,"Monoisotopic Mass":622.00242}
{"CAS":"4482-52-4","Substance Name":"Truxinic acid","IUPAC Name":"3,4-Diphenylcyclobutane-1,2-dicarboxylic acid","Molecular Formula":"C18H16O4","SMILES":"OC(=O)C1C(C(C1C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)14(16(15)18(21)22)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)","InChIKey":"QVNDSQQNODQYJM-UHFFFAOYSA-N","Average Mass":296.322,"Monoisotopic Mass":296.10486}
{"CAS":"62571-86-2","Substance Name":"Captopril","IUPAC Name":"1-[(2S)-2-Methyl-3-sulfanylpropanoyl]-L-proline","Molecular Formula":"C9H15NO3S","SMILES":"C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O","InChI":"InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1","InChIKey":"FAKRSMQSSFJEIM-RQJHMYQMSA-N","Average Mass":217.28,"Monoisotopic Mass":217.07727}
{"CAS":"1197953-54-0","Substance Name":"Brigatinib","Molecular Formula":"C29H39ClN7O2P","SMILES":"COC1=C(NC2=NC=C(Cl)C(NC3=C(C=CC=C3)P(C)(C)=O)=N2)C=CC(=C1)N1CCC(CC1)N1CCN(C)CC1","InChI":"InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)","InChIKey":"AILRADAXUVEEIR-UHFFFAOYSA-N","Average Mass":584.1,"Monoisotopic Mass":583.25914}
{"CAS":"51022-71-0","Substance Name":"Nabilone","IUPAC Name":"(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6,6a,7,8,10,10a-hexahydro-9H-dibenzo[b,d]pyran-9-one","Molecular Formula":"C24H36O3","SMILES":"[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC","InChI":"InChI=1/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/s2","InChIKey":"GECBBEABIDMGGL-RTBURBONSA-N","Average Mass":372.549,"Monoisotopic Mass":372.26644}
{"CAS":"10361-93-0","Substance Name":"Yttrium nitrate","IUPAC Name":"Yttrium trinitrate","Molecular Formula":"N3O9Y","SMILES":"[Y+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/3NO3.Y/c3*2-1(3)4;/q3*-1;+3","InChIKey":"BXJPTTGFESFXJU-UHFFFAOYSA-N","Average Mass":274.918,"Monoisotopic Mass":274.86929}
{"CAS":"58-40-2","Substance Name":"Promazine","IUPAC Name":"N,N-Dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine","Molecular Formula":"C17H20N2S","SMILES":"CN(C)CCCN1C2=CC=CC=C2SC2=C1C=CC=C2","InChI":"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3","InChIKey":"ZGUGWUXLJSTTMA-UHFFFAOYSA-N","Average Mass":284.42,"Monoisotopic Mass":284.13472}
{"CAS":"13463-39-3","Substance Name":"Nickel carbonyl","IUPAC Name":"Tetracarbonylnickel","Molecular Formula":"C4NiO4","SMILES":"[Ni].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]","InChI":"InChI=1S/4CO.Ni/c4*1-2;","InChIKey":"AWDHUGLHGCVIEG-UHFFFAOYSA-N","Average Mass":170.733,"Monoisotopic Mass":169.915}
{"CAS":"40845-00-9","Substance Name":"Ovandrotone","Molecular Formula":"C22H30O4S","SMILES":"[H][C@]12[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]1[C@@]1(C)CCC(=O)C=C1C[C@H]2SCCC(O)=O","InChI":"InChI=1S/C22H30O4S/c1-21-8-5-14(23)11-13(21)12-17(27-10-7-19(25)26)20-15-3-4-18(24)22(15,2)9-6-16(20)21/h11,15-17,20H,3-10,12H2,1-2H3,(H,25,26)/t15-,16-,17+,20-,21-,22-/m0/s1","InChIKey":"OZLABWUNIWIISO-UQHDCFDMSA-N","Average Mass":390.54,"Monoisotopic Mass":390.18648}
{"CAS":"603-50-9","Substance Name":"Bisacodyl","IUPAC Name":"[(Pyridin-2-yl)methylene]di(4,1-phenylene) diacetate","Molecular Formula":"C22H19NO4","SMILES":"CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=NC=CC=C1","InChI":"InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3","InChIKey":"KHOITXIGCFIULA-UHFFFAOYSA-N","Average Mass":361.397,"Monoisotopic Mass":361.13141}
{"CAS":"74135-04-9","Substance Name":"N-(1-{2-[Hydroxy(imino)methyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)-1-tyrosylpyrrolidine-2-carboximidic acid","IUPAC Name":"L-Tyrosyl-D-prolyl-L-phenylalanyl-D-prolinamide","Molecular Formula":"C28H35N5O5","SMILES":"[H][C@](N)(CC1=CC=C(O)C=C1)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(N)=O","InChI":"InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1","InChIKey":"LSQXZIUREIDSHZ-ZJZGAYNASA-N","Average Mass":521.618,"Monoisotopic Mass":521.26382}
{"CAS":"16369-05-4","Substance Name":"(+/-)-Valinol","IUPAC Name":"2-Amino-3-methylbutan-1-ol","Molecular Formula":"C5H13NO","SMILES":"CC(C)C(N)CO","InChI":"InChI=1/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3","InChIKey":"NWYYWIJOWOLJNR-UHFFFAOYSA-N","Average Mass":103.165,"Monoisotopic Mass":103.09971}
{"CAS":"137765-82-3","Substance Name":"N-[(R)-sec-Butyl]lysergamide","IUPAC Name":"N-[(2R)-Butan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C20H25N3O","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N[C@H](C)CC","InChI":"InChI=1S/C20H25N3O/c1-4-12(2)22-20(24)14-8-16-15-6-5-7-17-19(15)13(10-21-17)9-18(16)23(3)11-14/h5-8,10,12,14,18,21H,4,9,11H2,1-3H3,(H,22,24)/t12-,14-,18-/m1/s1","InChIKey":"NYFSQPDQLFFBRA-RVZJWNSFSA-N","Average Mass":323.44,"Monoisotopic Mass":323.19976}
{"CAS":"12001-28-4","Substance Name":"Riebeckite"}
{"CAS":"70788-27-1","Substance Name":"Acefylline clofibrol","IUPAC Name":"2-(4-Chlorophenoxy)-2-methylpropyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate","Molecular Formula":"C19H21ClN4O5","SMILES":"CN1C2=C(N(CC(=O)OCC(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)10-28-14(25)9-24-11-21-16-15(24)17(26)23(4)18(27)22(16)3/h5-8,11H,9-10H2,1-4H3","InChIKey":"ICVMNUSJJHSLLM-UHFFFAOYSA-N","Average Mass":420.85,"Monoisotopic Mass":420.12005}
{"CAS":"67226-85-1","Substance Name":"Tetrachlorodinitroethane","IUPAC Name":"1,1,2,2-Tetrachloro-1,2-dinitroethane","Molecular Formula":"C2Cl4N2O4","SMILES":"[O-][N+](=O)C(Cl)(Cl)C(Cl)(Cl)[N+]([O-])=O","InChI":"InChI=1S/C2Cl4N2O4/c3-1(4,7(9)10)2(5,6)8(11)12","InChIKey":"VDUMCAJVLOJOCK-UHFFFAOYSA-N","Average Mass":257.83,"Monoisotopic Mass":255.86122}
{"CAS":"10236-58-5","Substance Name":"L-Selenocysteine","IUPAC Name":"3-Selanyl-L-alanine","Molecular Formula":"C3H7NO2Se","SMILES":"N[C@@H](C[SeH])C(O)=O","InChI":"InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","InChIKey":"ZKZBPNGNEQAJSX-REOHCLBHSA-N","Average Mass":168.065,"Monoisotopic Mass":168.9642}
{"CAS":"68-11-1","Substance Name":"Thioglycolic acid","IUPAC Name":"Sulfanylacetic acid","Molecular Formula":"C2H4O2S","SMILES":"OC(=O)CS","InChI":"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","InChIKey":"CWERGRDVMFNCDR-UHFFFAOYSA-N","Average Mass":92.11,"Monoisotopic Mass":91.9932}
{"CAS":"439-14-5","Substance Name":"Diazepam","IUPAC Name":"7-Chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H13ClN2O","SMILES":"CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","InChIKey":"AAOVKJBEBIDNHE-UHFFFAOYSA-N","Average Mass":284.74,"Monoisotopic Mass":284.07164}
{"CAS":"125-28-0","Substance Name":"Dihydrocodeine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6alpha-ol","Molecular Formula":"C18H23NO3","SMILES":"COC1=C2O[C@H]3[C@@H](O)CC[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C","InChI":"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1","InChIKey":"RBOXVHNMENFORY-DNJOTXNNSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"24937-06-2","Substance Name":"Hexanediol polycarbonate","Molecular Formula":"(C7H12O3)n","SMILES":"*-CCCCCCOC(=O)O-* |$star_e;;;;;;;;;;;star_e$,lp:7:2,9:2,10:2,Sg:n:9,11,10,8,7,6,5,4,3,2,1,0::ht|"}
{"CAS":"99876-41-2","Substance Name":"Prolame","IUPAC Name":"17beta-[(3-Hydroxypropyl)amino]estra-1(10),2,4-trien-3-ol","Molecular Formula":"C21H31NO2","SMILES":"[H][C@@]12CC[C@H](NCCCO)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H31NO2/c1-21-10-9-17-16-6-4-15(24)13-14(16)3-5-18(17)19(21)7-8-20(21)22-11-2-12-23/h4,6,13,17-20,22-24H,2-3,5,7-12H2,1H3/t17-,18-,19+,20+,21+/m1/s1","InChIKey":"FRZIQVNLLGECCX-MJCUULBUSA-N","Average Mass":329.484,"Monoisotopic Mass":329.23548}
{"CAS":"3614-30-0","Substance Name":"Emepronium Bromide","IUPAC Name":"N-Ethyl-N,N-dimethyl-4,4-diphenylbutan-2-aminium bromide","Molecular Formula":"C20H28BrN","SMILES":"[Br-].CC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H28N.BrH/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,20H,5,16H2,1-4H3;1H/q+1;/p-1","InChIKey":"UVKFSMBPRQBNCH-UHFFFAOYSA-M","Average Mass":362.355,"Monoisotopic Mass":361.14051}
{"CAS":"4724-47-4","Substance Name":"Octadecylphosphonic acid","IUPAC Name":"Octadecylphosphonic acid","Molecular Formula":"C18H39O3P","SMILES":"CCCCCCCCCCCCCCCCCCP(O)(O)=O","InChI":"InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)","InChIKey":"FTMKAMVLFVRZQX-UHFFFAOYSA-N","Average Mass":334.481,"Monoisotopic Mass":334.26368}
{"CAS":"117652-28-5","Substance Name":"2-Methoxy-4-[2-(methylamino)propyl]phenol","IUPAC Name":"2-Methoxy-4-[2-(methylamino)propyl]phenol","Molecular Formula":"C11H17NO2","SMILES":"CNC(C)CC1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C11H17NO2/c1-8(12-2)6-9-4-5-10(13)11(7-9)14-3/h4-5,7-8,12-13H,6H2,1-3H3","InChIKey":"UVDWYWYWOMOEFX-UHFFFAOYSA-N","Average Mass":195.262,"Monoisotopic Mass":195.12593}
{"CAS":"18210-71-4","Substance Name":"Hodgkinsine","IUPAC Name":"(1~3a~S,1~8a~S,2~3a~R,2~8a~R,3~3a~R,3~8a~R)-1~1~,2~1~,3~1~-Trimethyl-1~2~,1~3~,1~8~,1~8a~,2~2~,2~3~,2~8~,2~8a~,3~2~,3~3~,3~8~,3~8a~-dodecahydro-1~1~H,2~1~H,3~1~H-1~3a~,2~3a~:2~7~,3~3a~-terpyrrolo[2,3-\nb]indole","Molecular Formula":"C33H38N6","SMILES":"[H][C@]12NC3=CC=CC=C3[C@]1(CCN2C)C1=C2N[C@]3([H])N(C)CC[C@@]3(C2=CC=C1)[C@@]12CCN(C)[C@]1([H])NC1=CC=CC=C21","InChI":"InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/t28-,29+,30-,31-,32-,33+/m1/s1","InChIKey":"DPVWJPVYOXKFRQ-BDMNMGLZSA-N","Average Mass":518.709,"Monoisotopic Mass":518.31579}
{"CAS":"284461-73-0","Substance Name":"Sorafenib","IUPAC Name":"4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide","Molecular Formula":"C21H16ClF3N4O3","SMILES":"CNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1","InChI":"InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)","InChIKey":"MLDQJTXFUGDVEO-UHFFFAOYSA-N","Average Mass":464.83,"Monoisotopic Mass":464.0863}
{"CAS":"7757-87-1","Substance Name":"Trimagnesium phosphate","IUPAC Name":"Magnesium phosphate (3/2)","Molecular Formula":"Mg3O8P2","SMILES":"[Mg++].[Mg++].[Mg++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/3Mg.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6","InChIKey":"GVALZJMUIHGIMD-UHFFFAOYSA-H","Average Mass":262.855,"Monoisotopic Mass":261.86197}
{"CAS":"576-63-6","Substance Name":"cis-Inositol","Molecular Formula":"C6H12O6","SMILES":"O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+","InChIKey":"CDAISMWEOUEBRE-JMVOWJSSNA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"126100-97-8","Substance Name":"Dimiracetam","IUPAC Name":"Dihydro-1H-pyrrolo[1,2-a]imidazole-2,5(3H,6H)-dione","Molecular Formula":"C6H8N2O2","SMILES":"O=C1CN2C(CCC2=O)N1","InChI":"InChI=1/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)","InChIKey":"XTXXOHPHLNROBN-UHFFFAOYSA-N","Average Mass":140.142,"Monoisotopic Mass":140.05858}
{"CAS":"32904-22-6","Substance Name":"6,6,9-Trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","IUPAC Name":"6,6,9-Trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C25H38O2","SMILES":"CCCCCC(C)C(C)C1=CC2=C(C(O)=C1)C1=C(CCC(C)C1)C(C)(C)O2","InChI":"InChI=1/C25H38O2/c1-7-8-9-10-17(3)18(4)19-14-22(26)24-20-13-16(2)11-12-21(20)25(5,6)27-23(24)15-19/h14-18,26H,7-13H2,1-6H3","InChIKey":"QBEFIFWEOSUTKV-UHFFFAOYSA-N","Average Mass":370.577,"Monoisotopic Mass":370.28718}
{"CAS":"263384-65-2","Substance Name":"2-[5-Methoxy-1-(phenylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine","Molecular Formula":"C19H22N2O3S","SMILES":"COC1=CC2=C(C=C1)N(C=C2CCN(C)C)S(=O)(=O)C1=CC=CC=C1","InChI":"InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3","InChIKey":"AIJIQCBYMBZLJD-UHFFFAOYSA-N","Average Mass":358.46,"Monoisotopic Mass":358.13511}
{"CAS":"25249-16-5","Substance Name":"2-Propenoic acid, 2-methyl-, 2-hydroxyethyl ester, homopolymer"}
{"CAS":"147859-97-0","Substance Name":"Peforelin","IUPAC Name":"5-Oxo-L-prolyl-L-histidyl-3-(1H-indol-2-yl)-L-alanyl-L-seryl-L-histidyl-L-asparaginyl-3-(1H-indol-2-yl)-L-alanyl-L-lysyl-L-prolylglycinamide","Molecular Formula":"C59H75N19O13","SMILES":"NCCCC[C@H](NC(=O)[C@H](CC1=CC2=CC=CC=C2N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC2=CC=CC=C2N1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O","InChI":"InChI=1S/C59H75N19O13/c60-16-6-5-12-40(59(91)78-17-7-13-47(78)58(90)65-27-49(62)81)71-52(84)41(20-33-18-31-8-1-3-10-37(31)68-33)74-56(88)45(24-48(61)80)76-54(86)44(23-36-26-64-30-67-36)75-57(89)46(28-79)77-55(87)42(21-34-19-32-9-2-4-11-38(32)69-34)73-53(85)43(22-35-25-63-29-66-35)72-51(83)39-14-15-50(82)70-39/h1-4,8-11,18-19,25-26,29-30,39-47,68-69,79H,5-7,12-17,20-24,27-28,60H2,(H2,61,80)(H2,62,81)(H,63,66)(H,64,67)(H,65,90)(H,70,82)(H,71,84)(H,72,83)(H,73,85)(H,74,88)(H,75,89)(H,76,86)(H,77,87)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1","InChIKey":"QMAOBPTXTXJMIM-CSYZDTNESA-N","Average Mass":1258.369,"Monoisotopic Mass":1257.57917}
{"CAS":"20123-80-2","Substance Name":"Calcium Dobesilate","IUPAC Name":"Calcium bis(2,5-dihydroxybenzene-1-sulfonate)","Molecular Formula":"C12H10CaO10S2","SMILES":"[Ca++].OC1=CC(=C(O)C=C1)S([O-])(=O)=O.OC1=CC(=C(O)C=C1)S([O-])(=O)=O","InChI":"InChI=1S/2C6H6O5S.Ca/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;/h2*1-3,7-8H,(H,9,10,11);/q;;+2/p-2","InChIKey":"QGNBTYAQAPLTMX-UHFFFAOYSA-L","Average Mass":418.4,"Monoisotopic Mass":417.93413}
{"CAS":"83-14-7","Substance Name":"(+)-Pellotine","IUPAC Name":"(1S)-6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol","Molecular Formula":"C13H19NO3","SMILES":"COC1=CC2=C([C@H](C)N(C)CC2)C(O)=C1OC","InChI":"InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1","InChIKey":"NKHMWHLJHODBEP-QMMMGPOBSA-N","Average Mass":237.299,"Monoisotopic Mass":237.13649}
{"CAS":"161774-09-0","Substance Name":"1-Azabicyclo(2.2.1)heptan-3-one, O-(3-(3-methoxyphenyl)-2-propynyl)oxime ethanedioate","Molecular Formula":"C18H20N2O6","SMILES":"OC(=O)C(O)=O.COC1=CC(=CC=C1)C#CCON=C1CN2CCC1C2","InChI":"InChI=1/C16H18N2O2.C2H2O4/c1-19-15-6-2-4-13(10-15)5-3-9-20-17-16-12-18-8-7-14(16)11-18;3-1(4)2(5)6/h2,4,6,10,14H,7-9,11-12H2,1H3;(H,3,4)(H,5,6)","InChIKey":"FSSMLDVGDZVSES-UHFFFAOYNA-N","Average Mass":360.366,"Monoisotopic Mass":360.13214}
{"CAS":"437742-34-2","Substance Name":"Marizomib","IUPAC Name":"(1R,4R,5S)-4-(2-Chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl](hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione","Molecular Formula":"C15H20ClNO4","SMILES":"[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O","InChI":"InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1","InChIKey":"NGWSFRIPKNWYAO-SHTIJGAHSA-N","Average Mass":313.78,"Monoisotopic Mass":313.10809}
{"CAS":"14884-42-5","Substance Name":"Chromium pentafluoride","Molecular Formula":"CrF5","SMILES":"F[Cr](F)(F)(F)F","InChI":"InChI=1S/Cr.5FH/h;5*1H/q+5;;;;;/p-5","InChIKey":"OMKYWARVLGERCK-UHFFFAOYSA-I","Average Mass":146.9881,"Monoisotopic Mass":146.93252}
{"CAS":"915210-50-3","Substance Name":"SCH-900271","IUPAC Name":"5-[3-(1-Methylcyclopropyl)propyl]-2H-pyrano[2,3-d]pyrimidine-2,4,7(1H,3H)-trione","Molecular Formula":"C14H16N2O4","SMILES":"CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1","InChI":"InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)","InChIKey":"ARJKMWXLIHZLQZ-UHFFFAOYSA-N","Average Mass":276.292,"Monoisotopic Mass":276.11101}
{"CAS":"8001-25-0","Substance Name":"Olive oil"}
{"CAS":"75-97-8","Substance Name":"3,3-Dimethyl-2-butanone","IUPAC Name":"3,3-Dimethylbutan-2-one","Molecular Formula":"C6H12O","SMILES":"CC(=O)C(C)(C)C","InChI":"InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3","InChIKey":"PJGSXYOJTGTZAV-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"NOCAS_1336039","Substance Name":"Bisdehydrodoisynolic acid","Molecular Formula":"C18H20O3","SMILES":"CC[C@@H]1C2=C(CC[C@]1(C)C(O)=O)C1=CC=C(O)C=C1C=C2","InChI":"InChI=1/C18H20O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h4-7,10,16,19H,3,8-9H2,1-2H3,(H,20,21)/t16-,18+/s2","InChIKey":"HMYBVYBHZVQZNH-PWQNQZOANA-N","Average Mass":284.355,"Monoisotopic Mass":284.14125}
{"CAS":"19881-18-6","Substance Name":"Nitroscanate","IUPAC Name":"1-Isothiocyanato-4-(4-nitrophenoxy)benzene","Molecular Formula":"C13H8N2O3S","SMILES":"[O-][N+](=O)C1=CC=C(OC2=CC=C(C=C2)N=C=S)C=C1","InChI":"InChI=1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H","InChIKey":"SVMGVZLUIWGYPH-UHFFFAOYSA-N","Average Mass":272.28,"Monoisotopic Mass":272.02556}
{"CAS":"976-70-5","Substance Name":"6,7-Dihydrocanrenone","IUPAC Name":"(1R,3aS,3bR,9aR,9bS,11aS)-9a,11a-Dimethyl-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7(3bH)-dione","Molecular Formula":"C22H30O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1","InChI":"InChI=1/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,16-18H,3-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/s2","InChIKey":"UWBICEKKOYXZRG-NEFAYWBCNA-N","Average Mass":342.479,"Monoisotopic Mass":342.21949}
{"CAS":"118-74-1","Substance Name":"Hexachlorobenzene","IUPAC Name":"Hexachlorobenzene","Molecular Formula":"C6Cl6","SMILES":"ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl","InChI":"InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9","InChIKey":"CKAPSXZOOQJIBF-UHFFFAOYSA-N","Average Mass":284.77,"Monoisotopic Mass":281.81312}
{"CAS":"1400582-42-4","Substance Name":"Tetranitratoxycarbon","Molecular Formula":"C5N4O12","SMILES":"O1N2OC1(O2)C(C12ON(O1)O2)(C12ON(O1)O2)C12ON(O1)O2","InChI":"InChI=1S/C5N4O12/c10-2(11-6(10)12-2)1(3-13-7(14-3)15-3,4-16-8(17-4)18-4)5-19-9(20-5)21-5","InChIKey":"DIVJHHZLRGLYFL-UHFFFAOYSA-N","Average Mass":308.071,"Monoisotopic Mass":307.95127}
{"CAS":"75183-90-3","Substance Name":"Xanthorhamnin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-galactopyranoside","Molecular Formula":"C34H42O20","SMILES":"[H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OC)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1O","InChI":"InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22-,24+,25-,26+,27+,28+,30+,32+,33-,34-/m0/s1","InChIKey":"NMGVHLDIHNFGQB-OTCPXFHUSA-N","Average Mass":770.69,"Monoisotopic Mass":770.22694}
{"CAS":"2577-40-4","Substance Name":"L-Phenylalanyl-L-phenylalanine","IUPAC Name":"L-Phenylalanyl-L-phenylalanine","Molecular Formula":"C18H20N2O3","SMILES":"N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1","InChIKey":"GKZIWHRNKRBEOH-HOTGVXAUSA-N","Average Mass":312.369,"Monoisotopic Mass":312.14739}
{"CAS":"639-86-1","Substance Name":"Solanocapsine","IUPAC Name":"(2S,4aS,4bS,6aS,6bR,7S,7aR,10R,11aS,12aR,13aS,13bR,15aS)-2-Amino-4a,6a,7,10-tetramethyldocosahydronaphtho[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol","Molecular Formula":"C27H46N2O2","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1([H])NC[C@H](C)C[C@]1(O)O2","InChI":"InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1","InChIKey":"ZPTJKUUQUDRHTL-QAQRTNARSA-N","Average Mass":430.677,"Monoisotopic Mass":430.35593}
{"CAS":"1338-54-1","Substance Name":"Undecoylium chloride-iodine"}
{"CAS":"42281-59-4","Substance Name":"Oxilorphan","IUPAC Name":"17-(Cyclopropylmethyl)morphinan-3,14-diol","Molecular Formula":"C20H27NO2","SMILES":"OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]4(CCCC[C@@]34O)C2=C1","InChI":"InChI=1S/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2/t18-,19+,20-/m1/s1","InChIKey":"STBZIDOIKQNFCQ-HSALFYBXSA-N","Average Mass":313.441,"Monoisotopic Mass":313.20418}
{"CAS":"13366-20-6","Substance Name":"Homoaconitic acid","Molecular Formula":"C7H8O6","SMILES":"OC(=O)CCC(=CC(O)=O)C(O)=O","InChI":"InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)","InChIKey":"BJYPZFUWWJSAKC-UHFFFAOYSA-N","Average Mass":188.135,"Monoisotopic Mass":188.03209}
{"CAS":"108335-06-4","Substance Name":"Moscatin","IUPAC Name":"4-Methoxyphenanthrene-2,5-diol","Molecular Formula":"C15H12O3","SMILES":"COC1=C2C(C=CC3=C2C(O)=CC=C3)=CC(O)=C1","InChI":"InChI=1S/C15H12O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-8,16-17H,1H3","InChIKey":"LVOCAIKGDCMNNK-UHFFFAOYSA-N","Average Mass":240.258,"Monoisotopic Mass":240.07864}
{"CAS":"56066-63-8","Substance Name":"Aditoprim","IUPAC Name":"5-{[4-(Dimethylamino)-3,5-dimethoxyphenyl]methyl}pyrimidine-2,4-diamine","Molecular Formula":"C15H21N5O2","SMILES":"COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1N(C)C","InChI":"InChI=1S/C15H21N5O2/c1-20(2)13-11(21-3)6-9(7-12(13)22-4)5-10-8-18-15(17)19-14(10)16/h6-8H,5H2,1-4H3,(H4,16,17,18,19)","InChIKey":"QBQMXWZTRRWPGK-UHFFFAOYSA-N","Average Mass":303.366,"Monoisotopic Mass":303.16953}
{"CAS":"5281-04-9","Substance Name":"C.I. Pigment Red 57, calcium salt (1:1)","IUPAC Name":"Calcium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]naphthalene-2-carboxylate","Molecular Formula":"C18H12CaN2O6S","SMILES":"[Ca++].CC1=CC(=C(C=C1)N=NC1=C(O)C(=CC2=C1C=CC=C2)C([O-])=O)S([O-])(=O)=O","InChI":"InChI=1S/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2","InChIKey":"PZTQVMXMKVTIRC-UHFFFAOYSA-L","Average Mass":424.44,"Monoisotopic Mass":424.0042}
{"CAS":"516-54-1","Substance Name":"Allopregnan-3α-ol-20-one","IUPAC Name":"3alpha-Hydroxy-5alpha-pregnan-20-one","Molecular Formula":"C21H34O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"AURFZBICLPNKBZ-SYBPFIFISA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"NOCAS_46953","Substance Name":"SR 57227A","IUPAC Name":"1-(6-Chloropyridin-2-yl)piperidin-4-amine","Molecular Formula":"C10H14ClN3","SMILES":"NC1CCN(CC1)C1=NC(Cl)=CC=C1","InChI":"InChI=1S/C10H14ClN3/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14/h1-3,8H,4-7,12H2","InChIKey":"WPVVMKYQOMJPIN-UHFFFAOYSA-N","Average Mass":211.69,"Monoisotopic Mass":211.08763}
{"CAS":"NOCAS_1045845","Substance Name":"Ecalene"}
{"CAS":"10026-17-2","Substance Name":"Cobalt fluoride (CoF2)","IUPAC Name":"Cobalt(2+) difluoride","Molecular Formula":"CoF2","SMILES":"F[Co]F","InChI":"InChI=1S/Co.2FH/h;2*1H/q+2;;/p-2","InChIKey":"YCYBZKSMUPTWEE-UHFFFAOYSA-L","Average Mass":96.93,"Monoisotopic Mass":96.93}
{"CAS":"148-53-8","Substance Name":"2-Hydroxy-3-methoxybenzaldehyde","IUPAC Name":"2-Hydroxy-3-methoxybenzaldehyde","Molecular Formula":"C8H8O3","SMILES":"COC1=CC=CC(C=O)=C1O","InChI":"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3","InChIKey":"JJVNINGBHGBWJH-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"13940-21-1","Substance Name":"Hydrogen monosulfide","Molecular Formula":"HS","SMILES":"[S][H]","InChI":"InChI=1S/HS/h1H","InChIKey":"PXQLVRUNWNTZOS-UHFFFAOYSA-N","Average Mass":33.07,"Monoisotopic Mass":32.9799}
{"CAS":"7758-09-0","Substance Name":"Potassium nitrite","IUPAC Name":"Potassium nitrite","Molecular Formula":"KNO2","SMILES":"[K+].[O-]N=O","InChI":"InChI=1S/K.HNO2/c;2-1-3/h;(H,2,3)/q+1;/p-1","InChIKey":"BXNHTSHTPBPRFX-UHFFFAOYSA-M","Average Mass":85.103,"Monoisotopic Mass":84.95661}
{"CAS":"522-24-7","Substance Name":"Fenethazine [INN:DCF]","IUPAC Name":"N,N-Dimethyl-2-(10H-phenothiazin-10-yl)ethan-1-amine","Molecular Formula":"C16H18N2S","SMILES":"CN(C)CCN1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1S/C16H18N2S/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10H,11-12H2,1-2H3","InChIKey":"PFAXACNYGZVKMX-UHFFFAOYSA-N","Average Mass":270.39,"Monoisotopic Mass":270.11907}
{"CAS":"3571-34-4","Substance Name":"Dopachrome","IUPAC Name":"5,6-Dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid","Molecular Formula":"C9H7NO4","SMILES":"OC(=O)C1CC2=CC(=O)C(=O)C=C2N1","InChI":"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","InChIKey":"VJNCICVKUHKIIV-UHFFFAOYSA-N","Average Mass":193.158,"Monoisotopic Mass":193.03751}
{"CAS":"536-74-3","Substance Name":"Phenylacetylene","IUPAC Name":"Ethynylbenzene","Molecular Formula":"C8H6","SMILES":"C#CC1=CC=CC=C1","InChI":"InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H","InChIKey":"UEXCJVNBTNXOEH-UHFFFAOYSA-N","Average Mass":102.136,"Monoisotopic Mass":102.04695}
{"CAS":"9007-12-9","Substance Name":"Calcitonin"}
{"CAS":"13353-03-2","Substance Name":"2,4,6,8-Tetraoxanonane","IUPAC Name":"2,4,6,8-Tetraoxanonane","Molecular Formula":"C5H12O4","SMILES":"COCOCOCOC","InChI":"InChI=1S/C5H12O4/c1-6-3-8-5-9-4-7-2/h3-5H2,1-2H3","InChIKey":"NYENPQBYHWPGNG-UHFFFAOYSA-N","Average Mass":136.147,"Monoisotopic Mass":136.07356}
{"CAS":"311-28-4","Substance Name":"Tetrabutylammonium iodide","IUPAC Name":"N,N,N-Tributylbutan-1-aminium iodide","Molecular Formula":"C16H36IN","SMILES":"[I-].CCCC[N+](CCCC)(CCCC)CCCC","InChI":"InChI=1S/C16H36N.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1","InChIKey":"DPKBAXPHAYBPRL-UHFFFAOYSA-M","Average Mass":369.375,"Monoisotopic Mass":369.18925}
{"CAS":"5390-07-8","Substance Name":"Perchlorylbenzene","Molecular Formula":"C6H5ClO3","SMILES":"O=[Cl](=O)(=O)C1=CC=CC=C1","InChI":"InChI=1S/C6H5ClO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","InChIKey":"XUEMDHFELUYLBX-UHFFFAOYSA-N","Average Mass":160.55,"Monoisotopic Mass":159.99272}
{"CAS":"12232-99-4","Substance Name":"Bismuth sodium oxide (BiNaO3)","IUPAC Name":"Sodium dioxo-lambda~5~-bismuthanolate","Molecular Formula":"BiNaO3","SMILES":"[Na+].[O-][Bi](=O)=O","InChI":"InChI=1S/Bi.Na.3O/q;+1;;;-1","InChIKey":"PNYYBUOBTVHFDN-UHFFFAOYSA-N","Average Mass":279.967,"Monoisotopic Mass":279.95491}
{"CAS":"130-95-0","Substance Name":"Quinine","IUPAC Name":"(9R)-6'-Methoxy-8alpha-cinchonan-9-ol","Molecular Formula":"C20H24N2O2","SMILES":"[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12","InChI":"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","InChIKey":"LOUPRKONTZGTKE-WZBLMQSHSA-N","Average Mass":324.424,"Monoisotopic Mass":324.18378}
{"CAS":"484-12-8","Substance Name":"Osthol","IUPAC Name":"7-Methoxy-8-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-2-one","Molecular Formula":"C15H16O3","SMILES":"COC1=C(CC=C(C)C)C2=C(C=CC(=O)O2)C=C1","InChI":"InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3","InChIKey":"MBRLOUHOWLUMFF-UHFFFAOYSA-N","Average Mass":244.29,"Monoisotopic Mass":244.10994}
{"CAS":"583-17-5","Substance Name":"3-(2-Hydroxyphenyl)-2-propenoic acid","IUPAC Name":"3-(2-Hydroxyphenyl)prop-2-enoic acid","Molecular Formula":"C9H8O3","SMILES":"OC(=O)C=CC1=C(O)C=CC=C1","InChI":"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)","InChIKey":"PMOWTIHVNWZYFI-UHFFFAOYSA-N","Average Mass":164.16,"Monoisotopic Mass":164.04734}
{"CAS":"35473-38-2","Substance Name":"Polonium fluoride (PoF6)","Molecular Formula":"F6Po","SMILES":"[F-].[F-].[F-].[F-].[F-].[F-].[Po+6]","InChI":"InChI=1S/6FH.Po/h6*1H;/q;;;;;;+6/p-6","InChIKey":"RAVVYVDKSAGRIR-UHFFFAOYSA-H","Average Mass":322.99,"Monoisotopic Mass":322.99}
{"CAS":"62658-63-3","Substance Name":"Bopindolol","IUPAC Name":"1-(tert-Butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate","Molecular Formula":"C23H28N2O3","SMILES":"CC1=CC2=C(OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3)C=CC=C2N1","InChI":"InChI=1/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3","InChIKey":"UUOJIACWOAYWEZ-UHFFFAOYSA-N","Average Mass":380.488,"Monoisotopic Mass":380.20999}
{"CAS":"7785-84-4","Substance Name":"Sodium trimetaphosphate","IUPAC Name":"Trisodium 2,4,6-trioxo-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-trioxatriphosphinane-2,4,6-tris(olate)","Molecular Formula":"Na3O9P3","SMILES":"[Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1","InChI":"InChI=1S/3Na.H3O9P3/c;;;1-10(2)7-11(3,4)9-12(5,6)8-10/h;;;(H,1,2)(H,3,4)(H,5,6)/q3*+1;/p-3","InChIKey":"UGTZMIPZNRIWHX-UHFFFAOYSA-K","Average Mass":305.882,"Monoisotopic Mass":305.84483}
{"CAS":"80621-81-4","Substance Name":"Rifaximin","IUPAC Name":"(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-Tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']na\nphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-yl acetate","Molecular Formula":"C43H51N3O11","SMILES":"CO[C@H]1\\C=C\\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C2N=C2C=C(C)C=CN12","InChI":"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1","InChIKey":"NZCRJKRKKOLAOJ-XRCRFVBUSA-N","Average Mass":785.891,"Monoisotopic Mass":785.35236}
{"CAS":"135201-15-9","Substance Name":"Prosidol","IUPAC Name":"1-(2-Ethoxyethyl)-4-phenylpiperidin-4-yl propanoate--hydrogen chloride (1/1)","Molecular Formula":"C18H28ClNO3","SMILES":"Cl.CCOCCN1CCC(CC1)(OC(=O)CC)C1=CC=CC=C1","InChI":"InChI=1S/C18H27NO3.ClH/c1-3-17(20)22-18(16-8-6-5-7-9-16)10-12-19(13-11-18)14-15-21-4-2;/h5-9H,3-4,10-15H2,1-2H3;1H","InChIKey":"KSOANHSFDGXDFE-UHFFFAOYSA-N","Average Mass":341.88,"Monoisotopic Mass":341.17577}
{"CAS":"15159-48-5","Substance Name":"Malonic anhydride","IUPAC Name":"Oxetane-2,4-dione","Molecular Formula":"C3H2O3","SMILES":"O=C1CC(=O)O1","InChI":"InChI=1S/C3H2O3/c4-2-1-3(5)6-2/h1H2","InChIKey":"KKHUSADXXDNRPW-UHFFFAOYSA-N","Average Mass":86.046,"Monoisotopic Mass":86.00039}
{"CAS":"13597-73-4","Substance Name":"Disiloxane","IUPAC Name":"Disiloxane","Molecular Formula":"H6OSi2","SMILES":"[SiH3]O[SiH3]","InChI":"InChI=1S/H6OSi2/c2-1-3/h2-3H3","InChIKey":"KPUWHANPEXNPJT-UHFFFAOYSA-N","Average Mass":78.217,"Monoisotopic Mass":77.99572}
{"CAS":"7008-42-6","Substance Name":"Acronycine","IUPAC Name":"6-Methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one","Molecular Formula":"C20H19NO3","SMILES":"COC1=CC2=C(C=CC(C)(C)O2)C2=C1C(=O)C1=C(C=CC=C1)N2C","InChI":"InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3","InChIKey":"SMPZPKRDRQOOHT-UHFFFAOYSA-N","Average Mass":321.376,"Monoisotopic Mass":321.13649}
{"CAS":"23924-90-5","Substance Name":"Preakuammicine","Molecular Formula":"C21H24N2O3","SMILES":"[H][C@]12C[C@@H]3N(CC[C@@]33C4=CC=CC=C4N=C3[C@@]1(CO)C(=O)OC)C\\C2=C\\C","InChI":"InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17+,20-,21+/m1/s1","InChIKey":"DSOCELULQRKOMA-DANPUJCLSA-N","Average Mass":352.434,"Monoisotopic Mass":352.17869}
{"CAS":"384329-61-7","Substance Name":"P 57AS3","IUPAC Name":"3beta-{[6-Deoxy-3-O-methyl-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxo-14beta-pregn-5-e\nn-12beta-yl (2E)-2-methylbut-2-enoate","Molecular Formula":"C47H74O15","SMILES":"[H][C@@]1(C[C@H](OC)[C@H](O[C@@]2([H])C[C@H](OC)[C@H](O[C@]3([H])O[C@H](C)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])C[C@@H](OC(=O)C(\\C)=C\\C)[C@]2(C)[C@H](CC[C@]12O)C(C)=O","InChI":"InChI=1S/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)18-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3/b23-12+/t25-,26-,27-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+/m1/s1","InChIKey":"CBMQKMMZBOSHHP-VXXSQTRDSA-N","Average Mass":879.094,"Monoisotopic Mass":878.50277}
{"CAS":"1092-46-2","Substance Name":"Ketocaine","IUPAC Name":"1-(2-{2-[Di(propan-2-yl)amino]ethoxy}phenyl)butan-1-one","Molecular Formula":"C18H29NO2","SMILES":"CCCC(=O)C1=CC=CC=C1OCCN(C(C)C)C(C)C","InChI":"InChI=1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3","InChIKey":"UXAWFWFJXIANHZ-UHFFFAOYSA-N","Average Mass":291.435,"Monoisotopic Mass":291.21983}
{"CAS":"608-31-1","Substance Name":"2,6-Dichloroaniline","IUPAC Name":"2,6-Dichloroaniline","Molecular Formula":"C6H5Cl2N","SMILES":"NC1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2","InChIKey":"JDMFXJULNGEPOI-UHFFFAOYSA-N","Average Mass":162.01,"Monoisotopic Mass":160.97991}
{"CAS":"1976-85-8","Substance Name":"Uroporphyrinogen III","IUPAC Name":"3,3',3'',3'''-[3,8,13,17-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid","Molecular Formula":"C40H44N4O16","SMILES":"OC(=O)CCC1=C2CC3=C(CCC(O)=O)C(CC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CC(O)=O)C(CCC(O)=O)=C(CC(N2)=C1CC(O)=O)N5)N4)N3","InChI":"InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)","InChIKey":"HUHWZXWWOFSFKF-UHFFFAOYSA-N","Average Mass":836.804,"Monoisotopic Mass":836.27523}
{"CAS":"644-31-5","Substance Name":"Peroxide, acetyl benzoyl","Molecular Formula":"C9H8O4","SMILES":"CC(=O)OOC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3","InChIKey":"PDAVOLCVHOKLEO-UHFFFAOYSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"2647-50-9","Substance Name":"7-Bromo-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","IUPAC Name":"7-Bromo-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H10BrFN2O","SMILES":"FC1=CC=CC=C1C1=NCC(=O)NC2=C1C=C(Br)C=C2","InChI":"InChI=1S/C15H10BrFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)","InChIKey":"ZRKDDZBVSZLOFS-UHFFFAOYSA-N","Average Mass":333.16,"Monoisotopic Mass":331.99605}
{"CAS":"88-85-7","Substance Name":"Dinoseb","IUPAC Name":"2-(Butan-2-yl)-4,6-dinitrophenol","Molecular Formula":"C10H12N2O5","SMILES":"CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3","InChIKey":"OWZPCEFYPSAJFR-UHFFFAOYSA-N","Average Mass":240.215,"Monoisotopic Mass":240.07462}
{"CAS":"7779-90-0","Substance Name":"Trizinc phosphate","IUPAC Name":"Zinc phosphate (3/2)","Molecular Formula":"O8P2Zn3","SMILES":"[Zn++].[Zn++].[Zn++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/2H3O4P.3Zn/c2*1-5(2,3)4;;;/h2*(H3,1,2,3,4);;;/q;;3*+2/p-6","InChIKey":"LRXTYHSAJDENHV-UHFFFAOYSA-H","Average Mass":386.08,"Monoisotopic Mass":381.69427}
{"CAS":"781652-57-1","Substance Name":"CDPPB","IUPAC Name":"3-Cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide","Molecular Formula":"C23H16N4O","SMILES":"O=C(NC1=CC(=NN1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC(=C1)C#N","InChI":"InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)","InChIKey":"BKUIZWILNWHFHD-UHFFFAOYSA-N","Average Mass":364.408,"Monoisotopic Mass":364.13241}
{"CAS":"10049-23-7","Substance Name":"Tellurous acid","IUPAC Name":"Tellurous acid","Molecular Formula":"H2O3Te","SMILES":"O[Te](O)=O","InChI":"InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)","InChIKey":"SITVSCPRJNYAGV-UHFFFAOYSA-N","Average Mass":177.61,"Monoisotopic Mass":179.90662}
{"CAS":"286834-81-9","Substance Name":"1-(1-benzofuran-5-yl)propan-2-amine","IUPAC Name":"1-(1-Benzofuran-5-yl)propan-2-amine","Molecular Formula":"C11H13NO","SMILES":"CC(N)CC1=CC2=C(OC=C2)C=C1","InChI":"InChI=1/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3","InChIKey":"VKUMKUZDZWHMQU-UHFFFAOYSA-N","Average Mass":175.231,"Monoisotopic Mass":175.09971}
{"CAS":"78-93-3","Substance Name":"Methyl ethyl ketone","IUPAC Name":"Butan-2-one","Molecular Formula":"C4H8O","SMILES":"CCC(C)=O","InChI":"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChIKey":"ZWEHNKRNPOVVGH-UHFFFAOYSA-N","Average Mass":72.107,"Monoisotopic Mass":72.05751}
{"CAS":"60837-57-2","Substance Name":"Anoxomer"}
{"CAS":"1134-47-0","Substance Name":"Baclofen","IUPAC Name":"4-Amino-3-(4-chlorophenyl)butanoic acid","Molecular Formula":"C10H12ClNO2","SMILES":"NCC(CC(O)=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)","InChIKey":"KPYSYYIEGFHWSV-UHFFFAOYSA-N","Average Mass":213.66,"Monoisotopic Mass":213.05566}
{"CAS":"10025-77-1","Substance Name":"Ferric chloride hexahydrate","IUPAC Name":"Iron(3+) chloride--water (1/3/6)","Molecular Formula":"Cl3FeH12O6","SMILES":"O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Fe+3]","InChI":"InChI=1S/3ClH.Fe.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3","InChIKey":"NQXWGWZJXJUMQB-UHFFFAOYSA-K","Average Mass":270.29,"Monoisotopic Mass":268.90488}
{"CAS":"7790-29-6","Substance Name":"Rubidium Iodide","IUPAC Name":"Rubidium iodide","Molecular Formula":"IRb","SMILES":"[Rb+].[I-]","InChI":"InChI=1S/HI.Rb/h1H;/q;+1/p-1","InChIKey":"WFUBYPSJBBQSOU-UHFFFAOYSA-M","Average Mass":212.3723,"Monoisotopic Mass":211.81626}
{"CAS":"6804-12-2","Substance Name":"(5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate","IUPAC Name":"3-Oxo-5alpha-androstan-17beta-yl undecanoate","Molecular Formula":"C30H50O3","SMILES":"CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C30H50O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h22,24-27H,4-21H2,1-3H3/t22-,24-,25-,26-,27-,29-,30-/m0/s1","InChIKey":"AOQIVBOEDICQDB-KNWHVVHCSA-N","Average Mass":458.727,"Monoisotopic Mass":458.37599}
{"CAS":"66969-81-1","Substance Name":"Tiodazosin","IUPAC Name":"[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]methanone","Molecular Formula":"C18H21N7O4S","SMILES":"COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=NN=C(O1)SC","InChI":"InChI=1S/C18H21N7O4S/c1-27-12-8-10-11(9-13(12)28-2)20-17(21-14(10)19)25-6-4-24(5-7-25)16(26)15-22-23-18(29-15)30-3/h8-9H,4-7H2,1-3H3,(H2,19,20,21)","InChIKey":"MULPYFRDYRZMDS-UHFFFAOYSA-N","Average Mass":431.47,"Monoisotopic Mass":431.13757}
{"CAS":"154738-42-8","Substance Name":"Mitemcinal","IUPAC Name":"(2S,4R,5R,8R,9S,10S,11R,12R)-5-Ethyl-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-11-({(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl}oxy)-4-methoxy-2,4,8,1\n0,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione (non-preferred name)","Molecular Formula":"C40H69NO12","SMILES":"[H][C@@]1(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(OC)C(=O)[C@@H](C)C2=C(C)C[C@@](C)(O2)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(C)C)[C@H]1C","InChI":"InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-/m1/s1","InChIKey":"BELMMAAWNYFCGF-PZXAHSFZSA-N","Average Mass":755.987,"Monoisotopic Mass":755.48198}
{"CAS":"915190-86-2","Substance Name":"Aurantiomide C","Molecular Formula":"C18H20N4O3","SMILES":"CC(C)\\C=C1/NC(=O)[C@H](CCC(N)=O)N2C(=O)C3=C(C=CC=C3)N=C12","InChI":"InChI=1S/C18H20N4O3/c1-10(2)9-13-16-20-12-6-4-3-5-11(12)18(25)22(16)14(17(24)21-13)7-8-15(19)23/h3-6,9-10,14H,7-8H2,1-2H3,(H2,19,23)(H,21,24)/b13-9-/t14-/m0/s1","InChIKey":"UKYRPVOCKVERNT-XXYUJHKVSA-N","Average Mass":340.383,"Monoisotopic Mass":340.15354}
{"CAS":"NOCAS_1337626","Substance Name":"Poly(lactic-co-glycolic acid)"}
{"CAS":"249888-50-4","Substance Name":"Rel-(6aR,10aR)-3-hexyl-1,3,4,6,6a,7,10,10a-octahydro-6,6,9-trimethyl-2H-benzo(d)naphtho(1,2-b)pyran-11-ol","Molecular Formula":"C26H38O2","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC2=C1CC(CCCCCC)CC2","InChI":"InChI=1/C26H38O2/c1-5-6-7-8-9-18-11-12-19-16-23(27)24-21-14-17(2)10-13-22(21)26(3,4)28-25(24)20(19)15-18/h10,16,18,21-22,27H,5-9,11-15H2,1-4H3/t18?,21-,22-/s2","InChIKey":"IJWXPBFELDSFDH-AWFKQKNKNA-N","Average Mass":382.588,"Monoisotopic Mass":382.28718}
{"CAS":"1518-54-3","Substance Name":"3-Deoxy-2-C-(hydroxymethyl)-D-erythro-pentonic acid","IUPAC Name":"3-Deoxy-2-C-(hydroxymethyl)-D-erythro-pentonic acid","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)CC(O)(CO)C(O)=O","InChI":"InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6-/m0/s1","InChIKey":"SGOVJIDEXZEOTB-NJGYIYPDSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"594-42-3","Substance Name":"Perchloromethyl mercaptan","IUPAC Name":"Trichloro(chlorosulfanyl)methane","Molecular Formula":"CCl4S","SMILES":"ClSC(Cl)(Cl)Cl","InChI":"InChI=1S/CCl4S/c2-1(3,4)6-5","InChIKey":"RYFZYYUIAZYQLC-UHFFFAOYSA-N","Average Mass":185.87,"Monoisotopic Mass":183.84748}
{"CAS":"57296-63-6","Substance Name":"Indacrinone","IUPAC Name":"[(6,7-Dichloro-2-methyl-1-oxo-2-phenyl-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid","Molecular Formula":"C18H14Cl2O4","SMILES":"CC1(CC2=C(C1=O)C(Cl)=C(Cl)C(OCC(O)=O)=C2)C1=CC=CC=C1","InChI":"InChI=1/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)","InChIKey":"PRKWVSHZYDOZLP-UHFFFAOYSA-N","Average Mass":365.21,"Monoisotopic Mass":364.02691}
{"CAS":"120-61-6","Substance Name":"Dimethyl terephthalate","IUPAC Name":"Dimethyl benzene-1,4-dicarboxylate","Molecular Formula":"C10H10O4","SMILES":"COC(=O)C1=CC=C(C=C1)C(=O)OC","InChI":"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3","InChIKey":"WOZVHXUHUFLZGK-UHFFFAOYSA-N","Average Mass":194.186,"Monoisotopic Mass":194.05791}
{"CAS":"54083-22-6","Substance Name":"Zorubicin","IUPAC Name":"N'-(1-{(2S,4S)-4-[(3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}ethylidene)benzohydrazide","Molecular Formula":"C34H35N3O10","SMILES":"COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C3=C1O)C(C)=NNC(=O)C1=CC=CC=C1)C2=O","InChI":"InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/t15-,20-,22-,23-,28+,34-/m0/s1","InChIKey":"FBTUMDXHSRTGRV-BJISBDEGSA-N","Average Mass":645.665,"Monoisotopic Mass":645.23224}
{"CAS":"29883-15-6","Substance Name":"Amygdalin","IUPAC Name":"(2R)-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile","Molecular Formula":"C20H27NO11","SMILES":"OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1","InChIKey":"XUCIJNAGGSZNQT-JHSLDZJXSA-N","Average Mass":457.432,"Monoisotopic Mass":457.15841}
{"CAS":"1218-40-2","Substance Name":"N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine","IUPAC Name":"N,N-Diethyl-2-(5-methoxy-1H-indol-3-yl)ethan-1-amine","Molecular Formula":"C15H22N2O","SMILES":"CCN(CC)CCC1=CNC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C15H22N2O/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)10-14(12)15/h6-7,10-11,16H,4-5,8-9H2,1-3H3","InChIKey":"KGDVJQQWCDDEPP-UHFFFAOYSA-N","Average Mass":246.354,"Monoisotopic Mass":246.17321}
{"CAS":"1354634-32-4","Substance Name":"2-(5-Ethoxy-2-methoxy-4-methylphenyl)ethanamine","Molecular Formula":"C12H19NO2","SMILES":"CCOC1=C(C)C=C(OC)C(CCN)=C1","InChI":"InChI=1S/C12H19NO2/c1-4-15-11-8-10(5-6-13)12(14-3)7-9(11)2/h7-8H,4-6,13H2,1-3H3","InChIKey":"ZMQDQUPRBYFPSO-UHFFFAOYSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"42116-76-7","Substance Name":"Carnidazole","IUPAC Name":"O-Methyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamothioate","Molecular Formula":"C8H12N4O3S","SMILES":"COC(=S)NCCN1C(C)=NC=C1[N+]([O-])=O","InChI":"InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)","InChIKey":"OVEVHVURWWTPFC-UHFFFAOYSA-N","Average Mass":244.27,"Monoisotopic Mass":244.06301}
{"CAS":"466-99-9","Substance Name":"Hydromorphone","IUPAC Name":"3-Hydroxy-17-methyl-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C17H19NO3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])CCC2=O","InChI":"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1","InChIKey":"WVLOADHCBXTIJK-YNHQPCIGSA-N","Average Mass":285.343,"Monoisotopic Mass":285.13649}
{"CAS":"10138-04-2","Substance Name":"Ammonium iron(3+) sulfate (1:1:2)","Molecular Formula":"FeH5NO8S2","SMILES":"[NH4+].[Fe+3].OS([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Fe.H3N.2H2O4S/c;;2*1-5(2,3)4/h;1H3;2*(H2,1,2,3,4)/q+3;;;/p-2","InChIKey":"XGGLLRJQCZROSE-UHFFFAOYSA-L","Average Mass":267,"Monoisotopic Mass":266.88005}
{"CAS":"58461-27-1","Substance Name":"4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-","IUPAC Name":"5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol","Molecular Formula":"C10H18O","SMILES":"CC(C)=CCC(CO)C(C)=C","InChI":"InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3","InChIKey":"CZVXBFUKBZRMKR-UHFFFAOYSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"66052-67-3","Substance Name":"Dihydrochandonium diiodide","IUPAC Name":"(4aS,4bR,6aS,8S,10aS,10bS,12aS)-1,1,10a,12a-Tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)octadecahydronaphtho[2,1-f]quinolin-1-ium diiodide","Molecular Formula":"C26H48I2N2","SMILES":"[I-].[I-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CCC[N+]4(C)C)[C@@]1(C)CC[C@@H](C2)[N+]1(C)CCCC1","InChI":"InChI=1S/C26H48N2.2HI/c1-25-14-12-21(28(5)17-6-7-18-28)19-20(25)10-11-22-23(25)13-15-26(2)24(22)9-8-16-27(26,3)4;;/h20-24H,6-19H2,1-5H3;2*1H/q+2;;/p-2/t20-,21-,22+,23-,24-,25-,26-;;/m0../s1","InChIKey":"ZLFADLFGBBXRJJ-SPPKVZINSA-L","Average Mass":642.493,"Monoisotopic Mass":642.19069}
{"CAS":"66641-03-0","Substance Name":"3,6-Dibutanoylmorphine","IUPAC Name":"17-Methyl-5alpha,6alpha-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dibutanoate","Molecular Formula":"C25H31NO5","SMILES":"[H][C@@]12OC3=C(OC(=O)CCC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(=O)CCC","InChI":"InChI=1S/C25H31NO5/c1-4-6-20(27)29-18-10-8-15-14-17-16-9-11-19(30-21(28)7-5-2)24-25(16,12-13-26(17)3)22(15)23(18)31-24/h8-11,16-17,19,24H,4-7,12-14H2,1-3H3/t16-,17+,19-,24-,25-/m0/s1","InChIKey":"DOTAVBXFXPVSAS-OAQLGNTPSA-N","Average Mass":425.525,"Monoisotopic Mass":425.22022}
{"CAS":"40665-92-7","Substance Name":"Cloprostenol","IUPAC Name":"(5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoic acid","Molecular Formula":"C22H29ClO6","SMILES":"O[C@@H](COC1=CC=CC(Cl)=C1)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1","InChIKey":"VJGGHXVGBSZVMZ-QIZQQNKQSA-N","Average Mass":424.92,"Monoisotopic Mass":424.16527}
{"CAS":"83461-56-7","Substance Name":"Mifamurtide","Molecular Formula":"C59H109N6O19P","SMILES":"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC","InChI":"InChI=1S/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-52(71)80-41-47(84-53(72)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-82-85(78,79)81-38-37-61-57(75)43(3)62-51(70)36-35-48(56(60)74)65-58(76)44(4)63-59(77)45(5)83-55(54(73)50(69)40-67)49(39-66)64-46(6)68/h39,43-45,47-50,54-55,67,69,73H,7-38,40-42H2,1-6H3,(H2,60,74)(H,61,75)(H,62,70)(H,63,77)(H,64,68)(H,65,76)(H,78,79)/t43-,44-,45+,47+,48+,49-,50+,54+,55+/m0/s1","InChIKey":"ZVLWUMPAHCEZAW-KRNLDFAISA-N","Average Mass":1237.518,"Monoisotopic Mass":1236.74851}
{"CAS":"298-04-4","Substance Name":"Disulfoton","IUPAC Name":"O,O-Diethyl S-[2-(ethylsulfanyl)ethyl] phosphorodithioate","Molecular Formula":"C8H19O2PS3","SMILES":"CCOP(=S)(OCC)SCCSCC","InChI":"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3","InChIKey":"DOFZAZXDOSGAJZ-UHFFFAOYSA-N","Average Mass":274.39,"Monoisotopic Mass":274.02848}
{"CAS":"146998-34-7","Substance Name":"4-(Benzodioxan-5-yl)-1-(indan-2-yl)piperazine","IUPAC Name":"1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine","Molecular Formula":"C21H24N2O2","SMILES":"C1C(CC2=CC=CC=C12)N1CCN(CC1)C1=C2OCCOC2=CC=C1","InChI":"InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2","InChIKey":"QJPPEMXOOWNICQ-UHFFFAOYSA-N","Average Mass":336.435,"Monoisotopic Mass":336.18378}
{"CAS":"831217-01-7","Substance Name":"Acetildenafil","IUPAC Name":"5-{2-Ethoxy-5-[(4-ethylpiperazin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one","Molecular Formula":"C25H34N6O3","SMILES":"CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCN(CC)CC1","InChI":"InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)","InChIKey":"RRBRQNALHKQCAI-UHFFFAOYSA-N","Average Mass":466.586,"Monoisotopic Mass":466.26924}
{"CAS":"220328-15-4","Substance Name":"Cyphostemmin A","Molecular Formula":"C28H22O6","SMILES":"OC1=CC=C(C=C1)C1=C(C(C2=CC(O)=CC(O)=C2)C2=C(C1)C=C(O)C=C2O)C1=CC=C(O)C=C1","InChI":"InChI=1/C28H22O6/c29-19-5-1-15(2-6-19)24-12-18-11-23(33)14-25(34)27(18)28(17-9-21(31)13-22(32)10-17)26(24)16-3-7-20(30)8-4-16/h1-11,13-14,28-34H,12H2","InChIKey":"ZUOFIYSMCLKBAS-UHFFFAOYNA-N","Average Mass":454.478,"Monoisotopic Mass":454.14164}
{"CAS":"142-73-4","Substance Name":"Iminodiacetic acid","IUPAC Name":"2,2'-Azanediyldiacetic acid","Molecular Formula":"C4H7NO4","SMILES":"OC(=O)CNCC(O)=O","InChI":"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","InChIKey":"NBZBKCUXIYYUSX-UHFFFAOYSA-N","Average Mass":133.103,"Monoisotopic Mass":133.03751}
{"CAS":"38640-92-5","Substance Name":"Rintatolimod","Molecular Formula":"C28H40N9O25P3","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O.O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O.O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=O","InChI":"InChI=1S/C10H13N4O8P.C9H14N3O8P.C9H13N2O9P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,10-;2*4-,6-,7-,8-/m111/s1","InChIKey":"KNUXHTWUIVMBBY-JRJYXWDASA-N","Average Mass":995.587,"Monoisotopic Mass":995.13482}
{"CAS":"57524-89-7","Substance Name":"Hydrocortisone valerate","IUPAC Name":"11,21-Dihydroxy-3,20-dioxopregn-4-en-17-yl pentanoate","Molecular Formula":"C26H38O6","SMILES":"CCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)CO","InChI":"InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1","InChIKey":"FZCHYNWYXKICIO-FZNHGJLXSA-N","Average Mass":446.584,"Monoisotopic Mass":446.26684}
{"CAS":"5683-30-7","Substance Name":"3-(Trimethylsilyl)propionic acid","IUPAC Name":"3-(Trimethylsilyl)propanoic acid","Molecular Formula":"C6H14O2Si","SMILES":"C[Si](C)(C)CCC(O)=O","InChI":"InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)","InChIKey":"NONFLFDSOSZQHR-UHFFFAOYSA-N","Average Mass":146.261,"Monoisotopic Mass":146.07631}
{"CAS":"487-52-5","Substance Name":"2',3,4,4'-Tetrahydroxychalcone","Molecular Formula":"C15H12O5","SMILES":"OC1=CC=C(C(=O)\\C=C\\C2=CC=C(O)C(O)=C2)C(O)=C1","InChI":"InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+","InChIKey":"AYMYWHCQALZEGT-ORCRQEGFSA-N","Average Mass":272.256,"Monoisotopic Mass":272.06847}
{"CAS":"526222-32-2","Substance Name":"Selenosugar B","IUPAC Name":"Methyl 2-acetamido-2-deoxy-1-seleno-beta-D-galactopyranoside","Molecular Formula":"C9H17NO5Se","SMILES":"C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O","InChI":"InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1","InChIKey":"AZZZNYGPGINRNT-ZEBDFXRSSA-N","Average Mass":298.208,"Monoisotopic Mass":299.0272}
{"CAS":"15597-88-3","Substance Name":"Chromium chloride (CrCl4), (T-4)-","Molecular Formula":"Cl4Cr","SMILES":"Cl[Cr](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Cr/h4*1H;/q;;;;+4/p-4","InChIKey":"FVIAFAGQDQRRCD-UHFFFAOYSA-J","Average Mass":193.8,"Monoisotopic Mass":191.81592}
{"CAS":"100-34-5","Substance Name":"Benzenediazonium chloride","IUPAC Name":"Benzenediazonium chloride","Molecular Formula":"C6H5ClN2","SMILES":"[Cl-].N#[N+]C1=CC=CC=C1","InChI":"InChI=1S/C6H5N2.ClH/c7-8-6-4-2-1-3-5-6;/h1-5H;1H/q+1;/p-1","InChIKey":"CLRSZXHOSMKUIB-UHFFFAOYSA-M","Average Mass":140.57,"Monoisotopic Mass":140.01413}
{"CAS":"143-66-8","Substance Name":"Borate(1-), tetraphenyl-, sodium","IUPAC Name":"Sodium tetraphenylborate(1-)","Molecular Formula":"C24H20BNa","SMILES":"[Na+].C1=CC=C(C=C1)[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H20B.Na/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H;/q-1;+1","InChIKey":"HFSRCEJMTLMDLI-UHFFFAOYSA-N","Average Mass":342.22,"Monoisotopic Mass":342.15557}
{"CAS":"1159-93-9","Substance Name":"Clobenzepam","IUPAC Name":"7-Chloro-10-[2-(dimethylamino)ethyl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one","Molecular Formula":"C17H18ClN3O","SMILES":"CN(C)CCN1C2=C(NC3=CC=CC=C3C1=O)C=C(Cl)C=C2","InChI":"InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3","InChIKey":"IDWVKNARDDZONS-UHFFFAOYSA-N","Average Mass":315.8,"Monoisotopic Mass":315.11384}
{"CAS":"81-64-1","Substance Name":"1,4-Dihydroxyanthracene-9,10-dione","IUPAC Name":"1,4-Dihydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O4","SMILES":"OC1=CC=C(O)C2=C1C(=O)C1=C(C=CC=C1)C2=O","InChI":"InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H","InChIKey":"GUEIZVNYDFNHJU-UHFFFAOYSA-N","Average Mass":240.214,"Monoisotopic Mass":240.04226}
{"CAS":"10206-21-0","Substance Name":"Cephacetrile","IUPAC Name":"(6R,7R)-3-[(Acetyloxy)methyl]-7-(2-cyanoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C13H13N3O6S","SMILES":"CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(O)=O","InChI":"InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1","InChIKey":"RRYMAQUWDLIUPV-BXKDBHETSA-N","Average Mass":339.32,"Monoisotopic Mass":339.05251}
{"CAS":"64487-69-0","Substance Name":"2H-1,3,4-Oxathiazol-2-one","IUPAC Name":"2H-1,3,4-Oxathiazol-2-one","Molecular Formula":"C2HNO2S","SMILES":"O=C1OC=NS1","InChI":"InChI=1S/C2HNO2S/c4-2-5-1-3-6-2/h1H","InChIKey":"PJCFLHUCYONHAS-UHFFFAOYSA-N","Average Mass":103.1,"Monoisotopic Mass":102.9728}
{"CAS":"66104-22-1","Substance Name":"Pergolide","IUPAC Name":"8beta-[(Methylsulfanyl)methyl]-6-propylergoline","Molecular Formula":"C19H26N2S","SMILES":"CCCN1C[C@H](CSC)C[C@H]2[C@H]1CC1=CNC3=CC=CC2=C13","InChI":"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1","InChIKey":"YEHCICAEULNIGD-MZMPZRCHSA-N","Average Mass":314.49,"Monoisotopic Mass":314.18167}
{"CAS":"581-49-7","Substance Name":"(-)-Anatabine","IUPAC Name":"(2S)-1,2,3,6-Tetrahydro-2,3'-bipyridine","Molecular Formula":"C10H12N2","SMILES":"C1N[C@@H](CC=C1)C1=CN=CC=C1","InChI":"InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1","InChIKey":"SOPPBXUYQGUQHE-JTQLQIEISA-N","Average Mass":160.22,"Monoisotopic Mass":160.10005}
{"CAS":"3571-71-9","Substance Name":"3-{1-Hydroxy-2-[(propan-2-yl)amino]ethyl}phenol","IUPAC Name":"3-{1-Hydroxy-2-[(propan-2-yl)amino]ethyl}phenol","Molecular Formula":"C11H17NO2","SMILES":"CC(C)NCC(O)C1=CC=CC(O)=C1","InChI":"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3","InChIKey":"LVISWIXSNZQRHA-UHFFFAOYSA-N","Average Mass":195.262,"Monoisotopic Mass":195.12593}
{"CAS":"1015787-98-0","Substance Name":"Gefapixant","Molecular Formula":"C14H19N5O4S","SMILES":"COC1=CC(C(C)C)=C(OC2=CN=C(N)N=C2N)C=C1S(N)(=O)=O","InChI":"InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)","InChIKey":"HLWURFKMDLAKOD-UHFFFAOYSA-N","Average Mass":353.4,"Monoisotopic Mass":353.11577}
{"CAS":"462-06-6","Substance Name":"Fluorobenzene","IUPAC Name":"Fluorobenzene","Molecular Formula":"C6H5F","SMILES":"FC1=CC=CC=C1","InChI":"InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H","InChIKey":"PYLWMHQQBFSUBP-UHFFFAOYSA-N","Average Mass":96.104,"Monoisotopic Mass":96.03753}
{"CAS":"485-35-8","Substance Name":"Cytisine","IUPAC Name":"(1R,5S)-1,2,3,4,5,6-Hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one","Molecular Formula":"C11H14N2O","SMILES":"O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12","InChI":"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1","InChIKey":"ANJTVLIZGCUXLD-DTWKUNHWSA-N","Average Mass":190.246,"Monoisotopic Mass":190.11061}
{"CAS":"524-01-6","Substance Name":"Isorenieratene","IUPAC Name":"phi,phi-Carotene","Molecular Formula":"C40H48","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C=CC(C)=C1C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C=CC(C)=C1C","InChI":"InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+","InChIKey":"ZCIHMQAPACOQHT-YSEOPJLNSA-N","Average Mass":528.824,"Monoisotopic Mass":528.3756}
{"CAS":"545-59-5","Substance Name":"Racemoramide","IUPAC Name":"3-Methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one","Molecular Formula":"C25H32N2O2","SMILES":"CC(CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3","InChIKey":"INUNXTSAACVKJS-UHFFFAOYSA-N","Average Mass":392.543,"Monoisotopic Mass":392.24638}
{"CAS":"127792-75-0","Substance Name":"3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one","IUPAC Name":"3-(1,2,3,6-Tetrahydropyridin-4-yl)-1,4-dihydro-5H-pyrrolo[3,2-b]pyridin-5-one","Molecular Formula":"C12H13N3O","SMILES":"O=C1NC2=C(NC=C2C2=CCNCC2)C=C1","InChI":"InChI=1S/C12H13N3O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8/h1-3,7,13-14H,4-6H2,(H,15,16)","InChIKey":"PJYVGMRFPFNZCT-UHFFFAOYSA-N","Average Mass":215.256,"Monoisotopic Mass":215.10586}
{"CAS":"30937-38-3","Substance Name":"Sulfur fluoride (SF3)","IUPAC Name":"Trifluoro-lambda~4~-sulfanyl","Molecular Formula":"F3S","SMILES":"F[S](F)F","InChI":"InChI=1S/F3S/c1-4(2)3","InChIKey":"PSCXEUSWZWRCMQ-UHFFFAOYSA-N","Average Mass":89.06,"Monoisotopic Mass":88.96728}
{"CAS":"110300-76-0","Substance Name":"Taxamairin A","IUPAC Name":"6-Hydroxy-7-methoxy-1,1-dimethyl-8-(propan-2-yl)-1H-dibenzo[a,d][7]annulene-2,10-dione","Molecular Formula":"C21H22O4","SMILES":"COC1=C(C=C2C(C=C3C=CC(=O)C(C)(C)C3=CC2=O)=C1O)C(C)C","InChI":"InChI=1S/C21H22O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-11,24H,1-5H3","InChIKey":"LKWPNJGNAHHUDE-UHFFFAOYSA-N","Average Mass":338.403,"Monoisotopic Mass":338.15181}
{"CAS":"113403-04-6","Substance Name":"2-Oxiranol","Molecular Formula":"C2H4O2","SMILES":"OC1CO1","InChI":"InChI=1/C2H4O2/c3-2-1-4-2/h2-3H,1H2","InChIKey":"DOAMZWOPDPPKJS-UHFFFAOYSA-N","Average Mass":60.052,"Monoisotopic Mass":60.02113}
{"CAS":"2892-51-5","Substance Name":"Squaric acid","IUPAC Name":"3,4-Dihydroxycyclobut-3-ene-1,2-dione","Molecular Formula":"C4H2O4","SMILES":"OC1=C(O)C(=O)C1=O","InChI":"InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","InChIKey":"PWEBUXCTKOWPCW-UHFFFAOYSA-N","Average Mass":114.056,"Monoisotopic Mass":113.99531}
{"CAS":"13968-08-6","Substance Name":"Hydronium ion","IUPAC Name":"Polyoxonium","Molecular Formula":"H3O","SMILES":"[OH3+]","InChI":"InChI=1S/H2O/h1H2/p+1","InChIKey":"XLYOFNOQVPJJNP-UHFFFAOYSA-O","Average Mass":19.022,"Monoisotopic Mass":19.01784}
{"CAS":"59880-97-6","Substance Name":"N-Formyl-L-methionyl-L-leucyl-L-phenylalanine","IUPAC Name":"N-Formyl-L-methionyl-L-leucyl-L-phenylalanine","Molecular Formula":"C21H31N3O5S","SMILES":"CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1","InChIKey":"PRQROPMIIGLWRP-BZSNNMDCSA-N","Average Mass":437.56,"Monoisotopic Mass":437.19844}
{"CAS":"118111-54-9","Substance Name":"Cyprodime","IUPAC Name":"17-(Cyclopropylmethyl)-4,14-dimethoxymorphinan-6-one","Molecular Formula":"C22H29NO3","SMILES":"COC1=CC=CC2=C1[C@]13CCN(CC4CC4)[C@H](C2)[C@@]1(CCC(=O)C3)OC","InChI":"InChI=1S/C22H29NO3/c1-25-18-5-3-4-16-12-19-22(26-2)9-8-17(24)13-21(22,20(16)18)10-11-23(19)14-15-6-7-15/h3-5,15,19H,6-14H2,1-2H3/t19-,21-,22-/m1/s1","InChIKey":"INUCRGMCKDQKNA-CEMLEFRQSA-N","Average Mass":355.478,"Monoisotopic Mass":355.21474}
{"CAS":"139-65-1","Substance Name":"4,4'-Thiodianiline","IUPAC Name":"4,4'-Sulfanediyldianiline","Molecular Formula":"C12H12N2S","SMILES":"NC1=CC=C(SC2=CC=C(N)C=C2)C=C1","InChI":"InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2","InChIKey":"ICNFHJVPAJKPHW-UHFFFAOYSA-N","Average Mass":216.3,"Monoisotopic Mass":216.07212}
{"CAS":"635323-95-4","Substance Name":"(3-Chloro-4-fluorophenyl)[4-fluoro-4-({[(5-methyl-2-pyrimidinyl)methyl]amino}methyl)-1-piperidinyl]methanone","Molecular Formula":"C19H21ClF2N4O","SMILES":"CC1=CN=C(CNCC2(F)CCN(CC2)C(=O)C2=CC(Cl)=C(F)C=C2)N=C1","InChI":"InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3","InChIKey":"WAAXKNFGOFTGLP-UHFFFAOYSA-N","Average Mass":394.85,"Monoisotopic Mass":394.1372}
{"CAS":"979-92-0","Substance Name":"S-Adenosylhomocysteine","IUPAC Name":"(2S)-2-Amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)","Molecular Formula":"C14H20N6O5S","SMILES":"N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O","InChI":"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1","InChIKey":"ZJUKTBDSGOFHSH-WFMPWKQPSA-N","Average Mass":384.41,"Monoisotopic Mass":384.12159}
{"CAS":"76-02-8","Substance Name":"Trichloroacetyl chloride","IUPAC Name":"Trichloroacetyl chloride","Molecular Formula":"C2Cl4O","SMILES":"ClC(=O)C(Cl)(Cl)Cl","InChI":"InChI=1S/C2Cl4O/c3-1(7)2(4,5)6","InChIKey":"PVFOMCVHYWHZJE-UHFFFAOYSA-N","Average Mass":181.82,"Monoisotopic Mass":179.87033}
{"CAS":"12034-77-4","Substance Name":"Niobium selenide (NbSe2)","IUPAC Name":"Niobium(4+) diselenide","Molecular Formula":"NbSe2","SMILES":"[Se--].[Se--].[Nb+4]","InChI":"InChI=1S/Nb.2Se/q+4;2*-2","InChIKey":"NTMFROMZPONIMX-UHFFFAOYSA-N","Average Mass":250.848,"Monoisotopic Mass":252.73941}
{"CAS":"12702-09-9","Substance Name":"Thorocene"}
{"CAS":"3286-46-2","Substance Name":"Bisibutiamine","IUPAC Name":"Disulfanediylbis(2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}pent-2-ene-3,5-diyl) bis(2-methylpropanoate)","Molecular Formula":"C32H46N8O6S2","SMILES":"CC(C)C(=O)OCCC(SSC(CCOC(=O)C(C)C)=C(C)N(CC1=C(N)N=C(C)N=C1)C=O)=C(C)N(CC1=CN=C(C)N=C1N)C=O","InChI":"InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)","InChIKey":"CKHJPWQVLKHBIH-UHFFFAOYSA-N","Average Mass":702.89,"Monoisotopic Mass":702.29817}
{"CAS":"90-44-8","Substance Name":"Anthrone","IUPAC Name":"Anthracen-9(10H)-one","Molecular Formula":"C14H10O","SMILES":"O=C1C2=C(CC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2","InChIKey":"RJGDLRCDCYRQOQ-UHFFFAOYSA-N","Average Mass":194.233,"Monoisotopic Mass":194.07316}
{"CAS":"22573-93-9","Substance Name":"Alexidine","IUPAC Name":"N,N''''-Hexane-1,6-diylbis[N'-(2-ethylhexyl)triimidodicarbonic diamide]","Molecular Formula":"C26H56N10","SMILES":"CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC","InChI":"InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)","InChIKey":"LFVVNPBBFUSSHL-UHFFFAOYSA-N","Average Mass":508.804,"Monoisotopic Mass":508.46894}
{"CAS":"141286-78-4","Substance Name":"2-(2,6-Difluoro-4-((2-((phenylsulfonyl)amino)ethyl)thio)phenoxy)acetamide","IUPAC Name":"2-[4-({2-[(Benzenesulfonyl)amino]ethyl}sulfanyl)-2,6-difluorophenoxy]acetamide","Molecular Formula":"C16H16F2N2O4S2","SMILES":"NC(=O)COC1=C(F)C=C(SCCNS(=O)(=O)C2=CC=CC=C2)C=C1F","InChI":"InChI=1S/C16H16F2N2O4S2/c17-13-8-11(9-14(18)16(13)24-10-15(19)21)25-7-6-20-26(22,23)12-4-2-1-3-5-12/h1-5,8-9,20H,6-7,10H2,(H2,19,21)","InChIKey":"GTACSIONMHMRPD-UHFFFAOYSA-N","Average Mass":402.43,"Monoisotopic Mass":402.05196}
{"CAS":"54359-96-5","Substance Name":"Dioxygenyl hexafluoroplatinate(V)","Molecular Formula":"F6O2Pt","SMILES":"[F-].[F-].[F-].[F-].[F-].[F-].[Pt+5].O=O","InChI":"InChI=1S/6FH.O2.Pt/c;;;;;;1-2;/h6*1H;;/q;;;;;;;+5/p-6","InChIKey":"AEJFVTQNSJTEHP-UHFFFAOYSA-H","Average Mass":341.073,"Monoisotopic Mass":340.94559}
{"CAS":"1314-37-0","Substance Name":"Ytterbium oxide (Yb2O3)","IUPAC Name":"Ytterbium(3+) oxide (2/3)","Molecular Formula":"O3Yb2","SMILES":"[O--].[O--].[O--].[Yb+3].[Yb+3]","InChI":"InChI=1S/3O.2Yb/q3*-2;2*+3","InChIKey":"UZLYXNNZYFBAQO-UHFFFAOYSA-N","Average Mass":394.105,"Monoisotopic Mass":395.86248}
{"CAS":"80655-44-3","Substance Name":"1,1,4a,5,6-Pentamethyldecahydronaphthalene","IUPAC Name":"1,1,4a,5,6-Pentamethyldecahydronaphthalene","Molecular Formula":"C15H28","SMILES":"CC1CCC2C(C)(C)CCCC2(C)C1C","InChI":"InChI=1/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3","InChIKey":"CVRSZZJUWRLRDE-UHFFFAOYSA-N","Average Mass":208.389,"Monoisotopic Mass":208.2191}
{"CAS":"61512-76-3","Substance Name":"alpha-Endorphin"}
{"CAS":"66-76-2","Substance Name":"Dicumarol","IUPAC Name":"3,3'-Methylenebis(4-hydroxy-2H-1-benzopyran-2-one)","Molecular Formula":"C19H12O6","SMILES":"OC1=C(CC2=C(O)C3=CC=CC=C3OC2=O)C(=O)OC2=CC=CC=C12","InChI":"InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2","InChIKey":"DOBMPNYZJYQDGZ-UHFFFAOYSA-N","Average Mass":336.299,"Monoisotopic Mass":336.06339}
{"CAS":"6788-84-7","Substance Name":"1,2-Dioxetane","IUPAC Name":"1,2-Dioxetane","Molecular Formula":"C2H4O2","SMILES":"C1COO1","InChI":"InChI=1S/C2H4O2/c1-2-4-3-1/h1-2H2","InChIKey":"BVTJGGGYKAMDBN-UHFFFAOYSA-N","Average Mass":60.052,"Monoisotopic Mass":60.02113}
{"CAS":"20667-12-3","Substance Name":"Silver oxide (Ag2O)","IUPAC Name":"Silver(1+) oxidosilver","Molecular Formula":"Ag2O","SMILES":"[Ag]O[Ag]","InChI":"InChI=1S/2Ag.O","InChIKey":"KHJDQHIZCZTCAE-UHFFFAOYSA-N","Average Mass":231.735,"Monoisotopic Mass":229.80509}
{"CAS":"15764-04-2","Substance Name":"alpha-Vetivone","IUPAC Name":"(4R,4aS)-4,4a-Dimethyl-6-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one","Molecular Formula":"C15H22O","SMILES":"C[C@@H]1CC(=O)C=C2CCC(C[C@@]12C)=C(C)C","InChI":"InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1","InChIKey":"NIIPDXITZPFFTE-ABAIWWIYSA-N","Average Mass":218.34,"Monoisotopic Mass":218.16707}
{"CAS":"80546-49-2","Substance Name":"Cobaltous chlorate","Molecular Formula":"Cl2CoO6","SMILES":"[Co++].[O-][Cl](=O)=O.[O-][Cl](=O)=O","InChI":"InChI=1S/2ClHO3.Co/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2","InChIKey":"IQYVXTLKMOTJKI-UHFFFAOYSA-L","Average Mass":225.83,"Monoisotopic Mass":224.84039}
{"CAS":"12032-36-9","Substance Name":"Magnesium sulfide (MgS)","IUPAC Name":"(Sulfido)magnesium","Molecular Formula":"MgS","SMILES":"[Mg]=S","InChI":"InChI=1S/Mg.S","InChIKey":"SMDQFHZIWNYSMR-UHFFFAOYSA-N","Average Mass":56.37,"Monoisotopic Mass":55.95711}
{"CAS":"37693-01-9","Substance Name":"Clofoctol","IUPAC Name":"2-[(2,4-Dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol","Molecular Formula":"C21H26Cl2O","SMILES":"CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=CC=C(Cl)C=C2Cl)=C1","InChI":"InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3","InChIKey":"HQVZOORKDNCGCK-UHFFFAOYSA-N","Average Mass":365.34,"Monoisotopic Mass":364.13607}
{"CAS":"20427-59-2","Substance Name":"Copper hydroxide (Cu(OH)2)","IUPAC Name":"Copper(2+) dihydroxide","Molecular Formula":"CuH2O2","SMILES":"O[Cu]O","InChI":"InChI=1S/Cu.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"JJLJMEJHUUYSSY-UHFFFAOYSA-L","Average Mass":97.56,"Monoisotopic Mass":96.93508}
{"CAS":"NOCAS_1045321","Substance Name":"Mallotojaponin C","Molecular Formula":"C29H36O8","SMILES":"COC1=C(CC2=C(O)C(C(C)=O)=C(O)C(CC=C(C)C)=C2OC)C(O)=C(C(C)=O)C(O)=C1CC=C(C)C","InChI":"InChI=1S/C29H36O8/c1-14(2)9-11-18-24(32)22(16(5)30)26(34)20(28(18)36-7)13-21-27(35)23(17(6)31)25(33)19(29(21)37-8)12-10-15(3)4/h9-10,32-35H,11-13H2,1-8H3","InChIKey":"SQDDGCHCPZMCOU-UHFFFAOYSA-N","Average Mass":512.599,"Monoisotopic Mass":512.24102}
{"CAS":"71627-22-0","Substance Name":"6-Oxo-1-(3-phenylpropanoyl)-1,2,3,6-tetrahydropyridin-3-yl acetate","IUPAC Name":"6-Oxo-1-(3-phenylpropanoyl)-1,2,3,6-tetrahydropyridin-3-yl acetate","Molecular Formula":"C16H17NO4","SMILES":"CC(=O)OC1CN(C(=O)CCC2=CC=CC=C2)C(=O)C=C1","InChI":"InChI=1/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3","InChIKey":"JLNNQCUATONMIT-UHFFFAOYSA-N","Average Mass":287.315,"Monoisotopic Mass":287.11576}
{"CAS":"161178-07-0","Substance Name":"Lubazodone","IUPAC Name":"(2S)-2-{[(7-Fluoro-2,3-dihydro-1H-inden-4-yl)oxy]methyl}morpholine","Molecular Formula":"C14H18FNO2","SMILES":"FC1=C2CCCC2=C(OC[C@@H]2CNCCO2)C=C1","InChI":"InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1","InChIKey":"HTODIQZHVCHVGM-JTQLQIEISA-N","Average Mass":251.301,"Monoisotopic Mass":251.13216}
{"CAS":"104-06-3","Substance Name":"Amithiozone","IUPAC Name":"N-{4-[(2-Carbamothioylhydrazinylidene)methyl]phenyl}acetamide","Molecular Formula":"C10H12N4OS","SMILES":"CC(=O)NC1=CC=C(C=NNC(N)=S)C=C1","InChI":"InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)","InChIKey":"SRVJKTDHMYAMHA-UHFFFAOYSA-N","Average Mass":236.29,"Monoisotopic Mass":236.07318}
{"CAS":"12777-41-2","Substance Name":"Bactoprenol","Molecular Formula":"C55H92O","SMILES":"CC(CCO)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C","InChI":"InChI=1/C55H92O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,55-56H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3","InChIKey":"BNAIICFZMLQZKW-UHFFFAOYNA-N","Average Mass":769.34,"Monoisotopic Mass":768.71482}
{"CAS":"NOCAS_1032721","Substance Name":"5F-EMB-PINACA","Molecular Formula":"C20H28FN3O3","SMILES":"CCOC(=O)C(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)C","InChI":"InChI=1/C20H28FN3O3/c1-4-27-20(26)17(14(2)3)22-19(25)18-15-10-6-7-11-16(15)24(23-18)13-9-5-8-12-21/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,25)","InChIKey":"YWSYUMWEKPNAHT-UHFFFAOYNA-N","Average Mass":377.46,"Monoisotopic Mass":377.21147}
{"CAS":"36086-83-6","Substance Name":"2,3-Dioxobutanedinitrile","IUPAC Name":"Ethanedioyl cyanide","Molecular Formula":"C4N2O2","SMILES":"O=C(C#N)C(=O)C#N","InChI":"InChI=1S/C4N2O2/c5-1-3(7)4(8)2-6","InChIKey":"VKZZALQGAUWTLQ-UHFFFAOYSA-N","Average Mass":108.056,"Monoisotopic Mass":107.99598}
{"CAS":"53078-44-7","Substance Name":"5-[(1E)-N-(2-aminoethoxy)hexanimidoyl]-2-methylaniline","Molecular Formula":"C15H25N3O","SMILES":"CCCCC\\C(=N/OCCN)C1=CC=C(C)C(N)=C1","InChI":"InChI=1S/C15H25N3O/c1-3-4-5-6-15(18-19-10-9-16)13-8-7-12(2)14(17)11-13/h7-8,11H,3-6,9-10,16-17H2,1-2H3/b18-15+","InChIKey":"ZIWQJHATUBOOFD-OBGWFSINSA-N","Average Mass":263.385,"Monoisotopic Mass":263.19976}
{"CAS":"1445-07-4","Substance Name":"5-Beta-D-ribofuranosyl-2,4(1H,3H)-Pyrimidinedione","IUPAC Name":"(1xi)-1,4-Anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol","Molecular Formula":"C9H12N2O6","SMILES":"OC[C@H]1OC([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O","InChI":"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7?/m1/s1","InChIKey":"PTJWIQPHWPFNBW-RKEPMNIXSA-N","Average Mass":244.203,"Monoisotopic Mass":244.06954}
{"CAS":"15394-83-9","Substance Name":"2,4,5-Trimethoxyphenethylamine","IUPAC Name":"2-(2,4,5-Trimethoxyphenyl)ethan-1-amine","Molecular Formula":"C11H17NO3","SMILES":"COC1=CC(OC)=C(OC)C=C1CCN","InChI":"InChI=1S/C11H17NO3/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5,12H2,1-3H3","InChIKey":"GKATTZLSNLYADI-UHFFFAOYSA-N","Average Mass":211.261,"Monoisotopic Mass":211.12084}
{"CAS":"13768-11-1","Substance Name":"Perrhenic acid","IUPAC Name":"Hydroxido[tris(oxido)]rhenium","Molecular Formula":"HO4Re","SMILES":"O[Re](=O)(=O)=O","InChI":"InChI=1S/H2O.3O.Re/h1H2;;;;/q;;;;+1/p-1","InChIKey":"UGSFIVDHFJJCBJ-UHFFFAOYSA-M","Average Mass":251.211,"Monoisotopic Mass":251.94323}
{"CAS":"124-09-4","Substance Name":"1,6-Hexanediamine","IUPAC Name":"Hexane-1,6-diamine","Molecular Formula":"C6H16N2","SMILES":"NCCCCCCN","InChI":"InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","InChIKey":"NAQMVNRVTILPCV-UHFFFAOYSA-N","Average Mass":116.208,"Monoisotopic Mass":116.13135}
{"CAS":"1493-11-4","Substance Name":"Methanol, trifluoro-","IUPAC Name":"Trifluoromethanol","Molecular Formula":"CHF3O","SMILES":"OC(F)(F)F","InChI":"InChI=1S/CHF3O/c2-1(3,4)5/h5H","InChIKey":"WZCZNEGTXVXAAS-UHFFFAOYSA-N","Average Mass":86.013,"Monoisotopic Mass":85.99795}
{"CAS":"147363-92-6","Substance Name":"1,3-Tetrazadiene-1,4-diyl","Molecular Formula":"N4","SMILES":"[N]=NN=[N]","InChI":"InChI=1S/N4/c1-3-4-2","InChIKey":"FYHYXACFXIUBNR-UHFFFAOYSA-N","Average Mass":56.028,"Monoisotopic Mass":56.0123}
{"CAS":"83-68-1","Substance Name":"2-Methylnaphthalene-1,4-diamine","IUPAC Name":"2-Methylnaphthalene-1,4-diamine","Molecular Formula":"C11H12N2","SMILES":"CC1=C(N)C2=CC=CC=C2C(N)=C1","InChI":"InChI=1S/C11H12N2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,12-13H2,1H3","InChIKey":"BCKLPBBBFNWJHH-UHFFFAOYSA-N","Average Mass":172.231,"Monoisotopic Mass":172.10005}
{"CAS":"63-05-8","Substance Name":"4-Androstene-3,17-dione","IUPAC Name":"Androst-4-ene-3,17-dione","Molecular Formula":"C19H26O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","InChIKey":"AEMFNILZOJDQLW-QAGGRKNESA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"75-98-9","Substance Name":"2,2-Dimethylpropanoic acid","IUPAC Name":"2,2-Dimethylpropanoic acid","Molecular Formula":"C5H10O2","SMILES":"CC(C)(C)C(O)=O","InChI":"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)","InChIKey":"IUGYQRQAERSCNH-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"1338-24-5","Substance Name":"Naphthenic acids"}
{"CAS":"75290-51-6","Substance Name":"6-FluoroDOPA","IUPAC Name":"2-Fluoro-5-hydroxy-L-tyrosine","Molecular Formula":"C9H10FNO4","SMILES":"N[C@@H](CC1=CC(O)=C(O)C=C1F)C(O)=O","InChI":"InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1","InChIKey":"PAXWQORCRCBOCU-LURJTMIESA-N","Average Mass":215.18,"Monoisotopic Mass":215.05939}
{"CAS":"485-31-4","Substance Name":"Binapacryl","IUPAC Name":"2-(Butan-2-yl)-4,6-dinitrophenyl 3-methylbut-2-enoate","Molecular Formula":"C15H18N2O6","SMILES":"CCC(C)C1=CC(=CC(=C1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","InChIKey":"ZRDUSMYWDRPZRM-UHFFFAOYSA-N","Average Mass":322.317,"Monoisotopic Mass":322.11649}
{"CAS":"16877-79-5","Substance Name":"Diethyl 2,5-dihydroxy-1,4-cyclohexadiene-1,4-dicarboxylate","IUPAC Name":"Diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate","Molecular Formula":"C12H16O6","SMILES":"CCOC(=O)C1=C(O)CC(C(=O)OCC)=C(O)C1","InChI":"InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h13-14H,3-6H2,1-2H3","InChIKey":"NSWNRIHCLWQMCD-UHFFFAOYSA-N","Average Mass":256.254,"Monoisotopic Mass":256.09469}
{"CAS":"14941-08-3","Substance Name":"Poncirin","IUPAC Name":"(2S)-5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C28H34O14","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(OC)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1","InChIKey":"NLAWPKPYBMEWIR-SKYQDXIQSA-N","Average Mass":594.566,"Monoisotopic Mass":594.19486}
{"CAS":"591-51-5","Substance Name":"Lithium, phenyl-","IUPAC Name":"Phenyllithium","Molecular Formula":"C6H5Li","SMILES":"[Li]C1=CC=CC=C1","InChI":"InChI=1S/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H;","InChIKey":"NHKJPPKXDNZFBJ-UHFFFAOYSA-N","Average Mass":84.05,"Monoisotopic Mass":84.05513}
{"CAS":"535-89-7","Substance Name":"Crimidine","IUPAC Name":"2-Chloro-N,N,6-trimethylpyrimidin-4-amine","Molecular Formula":"C7H10ClN3","SMILES":"CN(C)C1=CC(C)=NC(Cl)=N1","InChI":"InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3","InChIKey":"HJIUPFPIEBPYIE-UHFFFAOYSA-N","Average Mass":171.63,"Monoisotopic Mass":171.05632}
{"CAS":"943962-60-5","Substance Name":"Mefway F-18","IUPAC Name":"4-[(~18~F)Fluoromethyl]-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexane-1-carboxamide","Molecular Formula":"C26H35[18F]N4O2","SMILES":"COC1=CC=CC=C1N1CCN(CCN(C(=O)C2CCC(C[18F])CC2)C2=CC=CC=N2)CC1","InChI":"InChI=1S/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3/i27-1","InChIKey":"BQGLPDFQLBNUGU-FMLNDMEQSA-N","Average Mass":453.593,"Monoisotopic Mass":453.27694}
{"CAS":"91-85-0","Substance Name":"Thonzylamine","IUPAC Name":"N~1~-[(4-Methoxyphenyl)methyl]-N~2~,N~2~-dimethyl-N~1~-(pyrimidin-2-yl)ethane-1,2-diamine","Molecular Formula":"C16H22N4O","SMILES":"COC1=CC=C(CN(CCN(C)C)C2=NC=CC=N2)C=C1","InChI":"InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3","InChIKey":"GULNIHOSWFYMRN-UHFFFAOYSA-N","Average Mass":286.379,"Monoisotopic Mass":286.17936}
{"CAS":"6779-87-9","Substance Name":"2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-7,8-dihydro-4(1H)-pteridinone","IUPAC Name":"2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(1H)-one","Molecular Formula":"C9H13N5O3","SMILES":"C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(N)=NC2=O","InChI":"InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1","InChIKey":"FEMXZDUTFRTWPE-DZSWIPIPSA-N","Average Mass":239.235,"Monoisotopic Mass":239.10184}
{"CAS":"69-79-4","Substance Name":"Maltose","Molecular Formula":"C12H22O11","SMILES":"[H][C@]1(O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1","InChIKey":"DKXNBNKWCZZMJT-WUJBLJFYSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"472-61-7","Substance Name":"3,3'-Dihydroxy-beta-carotene-4,4'-dione","IUPAC Name":"(3S,3'S)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione","Molecular Formula":"C40H52O4","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C","InChI":"InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1","InChIKey":"MQZIGYBFDRPAKN-UWFIBFSHSA-N","Average Mass":596.852,"Monoisotopic Mass":596.38656}
{"CAS":"319-84-6","Substance Name":"alpha-1,2,3,4,5,6-Hexachlorocyclohexane","IUPAC Name":"(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-Hexachlorocyclohexane","Molecular Formula":"C6H6Cl6","SMILES":"Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl","InChI":"InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1","InChIKey":"JLYXXMFPNIAWKQ-SHFUYGGZSA-N","Average Mass":290.81,"Monoisotopic Mass":287.86007}
{"CAS":"41202-77-1","Substance Name":"1-(2,3-Dichlorophenyl)piperazine","IUPAC Name":"1-(2,3-Dichlorophenyl)piperazine","Molecular Formula":"C10H12Cl2N2","SMILES":"ClC1=C(Cl)C(=CC=C1)N1CCNCC1","InChI":"InChI=1S/C10H12Cl2N2/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h1-3,13H,4-7H2","InChIKey":"UDQMXYJSNNCRAS-UHFFFAOYSA-N","Average Mass":231.12,"Monoisotopic Mass":230.03775}
{"CAS":"563-47-3","Substance Name":"3-Chloro-2-methylpropene","IUPAC Name":"3-Chloro-2-methylprop-1-ene","Molecular Formula":"C4H7Cl","SMILES":"CC(=C)CCl","InChI":"InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3","InChIKey":"OHXAOPZTJOUYKM-UHFFFAOYSA-N","Average Mass":90.55,"Monoisotopic Mass":90.02363}
{"CAS":"36504-93-5","Substance Name":"Butaclamol","IUPAC Name":"(3R,4aR,13bR)-3-tert-Butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol","Molecular Formula":"C25H31NO","SMILES":"[H][C@]12C[C@](O)(CCN1C[C@]1([H])C3=C(CCC4=C1C2=CC=C4)C=CC=C3)C(C)(C)C","InChI":"InChI=1/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/s2","InChIKey":"ZZJYIKPMDIWRSN-TZBSWOFLSA-N","Average Mass":361.529,"Monoisotopic Mass":361.24057}
{"CAS":"27857-09-6","Substance Name":"Ungiminorine","Molecular Formula":"C17H19NO5","SMILES":"[H][C@@]12N3CC=C1[C@@H](O)[C@H](OC)[C@@H](O)[C@@]2([H])C1=CC2=C(OCO2)C=C1C3","InChI":"InChI=1S/C17H19NO5/c1-21-17-15(19)9-2-3-18-6-8-4-11-12(23-7-22-11)5-10(8)13(14(9)18)16(17)20/h2,4-5,13-17,19-20H,3,6-7H2,1H3/t13-,14+,15+,16-,17-/m0/s1","InChIKey":"ZQLQBAUVRGDBJL-BIVLZKPYSA-N","Average Mass":317.341,"Monoisotopic Mass":317.12632}
{"CAS":"11028-42-5","Substance Name":"Cedrene"}
{"CAS":"566-19-8","Substance Name":"3beta-Hydroxyandrost-5-ene-7,17-dione","Molecular Formula":"C19H26O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19-/m0/s1","InChIKey":"KPRGOTLNGIBVFL-GINZOMEDSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"107-00-6","Substance Name":"1-Butyne","IUPAC Name":"But-1-yne","Molecular Formula":"C4H6","SMILES":"CCC#C","InChI":"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3","InChIKey":"KDKYADYSIPSCCQ-UHFFFAOYSA-N","Average Mass":54.092,"Monoisotopic Mass":54.04695}
{"CAS":"1592-23-0","Substance Name":"Calcium stearate","IUPAC Name":"Calcium dioctadecanoate","Molecular Formula":"C36H70CaO4","SMILES":"[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O","InChI":"InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2","InChIKey":"CJZGTCYPCWQAJB-UHFFFAOYSA-L","Average Mass":607.03,"Monoisotopic Mass":606.49}
{"CAS":"3087-36-3","Substance Name":"Titanium(4+) tetraethanolate","IUPAC Name":"Titanium(4+) tetraethoxide","Molecular Formula":"C8H20O4Ti","SMILES":"CCO[Ti](OCC)(OCC)OCC","InChI":"InChI=1S/4C2H5O.Ti/c4*1-2-3;/h4*2H2,1H3;/q4*-1;+4","InChIKey":"JMXKSZRRTHPKDL-UHFFFAOYSA-N","Average Mass":228.111,"Monoisotopic Mass":228.0841}
{"CAS":"92-83-1","Substance Name":"9H-Xanthene","IUPAC Name":"9H-Xanthene","Molecular Formula":"C13H10O","SMILES":"C1C2=CC=CC=C2OC2=C1C=CC=C2","InChI":"InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2","InChIKey":"GJCOSYZMQJWQCA-UHFFFAOYSA-N","Average Mass":182.222,"Monoisotopic Mass":182.07316}
{"CAS":"766-38-1","Substance Name":"3,4-Dibromo-5-hydroxy-2(5H)-furanone","IUPAC Name":"3,4-Dibromo-5-hydroxyfuran-2(5H)-one","Molecular Formula":"C4H2Br2O3","SMILES":"OC1OC(=O)C(Br)=C1Br","InChI":"InChI=1/C4H2Br2O3/c5-1-2(6)4(8)9-3(1)7/h3,7H","InChIKey":"PKDBSOOYVOEUQR-UHFFFAOYNA-N","Average Mass":257.865,"Monoisotopic Mass":255.83707}
{"CAS":"37321-09-8","Substance Name":"Apramycin","IUPAC Name":"(2R,3R,4S,5S,6S)-5-Amino-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymet\nhyl)oxane-3,4-diol (non-preferred name)","Molecular Formula":"C21H41N5O11","SMILES":"[H][C@]12C[C@@H](N)[C@@H](O[C@]3([H])[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@@]1([H])O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2","InChI":"InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1","InChIKey":"XZNUGFQTQHRASN-XQENGBIVSA-N","Average Mass":539.583,"Monoisotopic Mass":539.28026}
{"CAS":"179897-70-2","Substance Name":"6-Ethyl-4-(trifluoromethyl)-1H,2H,6H,7H,8H,9H-pyrido[3,2-g]quinolin-2-one","Molecular Formula":"C15H15F3N2O","SMILES":"CCC1CCNC2=C1C=C1C(NC(=O)C=C1C(F)(F)F)=C2","InChI":"InChI=1/C15H15F3N2O/c1-2-8-3-4-19-12-7-13-10(5-9(8)12)11(15(16,17)18)6-14(21)20-13/h5-8,19H,2-4H2,1H3,(H,20,21)","InChIKey":"SZPPQFARTYXRKU-UHFFFAOYNA-N","Average Mass":296.293,"Monoisotopic Mass":296.11365}
{"CAS":"17090-79-8","Substance Name":"Monensin","IUPAC Name":"(2S,3R,4S)-4-[(5R,7S,8R,9S)-2-{(3'S,5R)-2-Ethyl-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3\n-methoxy-2-methylpentanoic acid","Molecular Formula":"C36H62O11","SMILES":"CC[C@]1(CC[C@@H](O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C","InChI":"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1","InChIKey":"GAOZTHIDHYLHMS-KEOBGNEYSA-N","Average Mass":670.881,"Monoisotopic Mass":670.42921}
{"CAS":"3074-00-8","Substance Name":"6H-Benzo(cd)pyren-6-one","IUPAC Name":"6H-Benzo[cd]pyren-6-one","Molecular Formula":"C19H10O","SMILES":"O=C1C2=CC=CC3=C2C2=C(C=C3)C=CC3=C2C1=CC=C3","InChI":"InChI=1S/C19H10O/c20-19-14-5-1-3-11-7-9-13-10-8-12-4-2-6-15(19)17(12)18(13)16(11)14/h1-10H","InChIKey":"CLIKSBRDCNSYNO-UHFFFAOYSA-N","Average Mass":254.288,"Monoisotopic Mass":254.07316}
{"CAS":"142456-88-0","Substance Name":"3-(5'-Chloro-4-methoxyspiro[[1,2]dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)phenyl dihydrogen phosphate","IUPAC Name":"3-(5'-Chloro-4-methoxyspiro[[1,2]dioxetane-3,2'-tricyclo[3.3.1.1~3,7~]decan]-4-yl)phenyl dihydrogen phosphate","Molecular Formula":"C18H22ClO7P","SMILES":"COC1(OOC11C2CC3CC1CC(Cl)(C3)C2)C1=CC(OP(O)(O)=O)=CC=C1","InChI":"InChI=1/C18H22ClO7P/c1-23-18(12-3-2-4-15(7-12)24-27(20,21)22)17(25-26-18)13-5-11-6-14(17)10-16(19,8-11)9-13/h2-4,7,11,13-14H,5-6,8-10H2,1H3,(H2,20,21,22)","InChIKey":"QWXOJIDBSHLIFI-UHFFFAOYSA-N","Average Mass":416.79,"Monoisotopic Mass":416.07917}
{"CAS":"86111-11-7","Substance Name":"1-Ethyl-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol","IUPAC Name":"1-Ethyl-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol","Molecular Formula":"C17H17NO2","SMILES":"CCN1C2=C(C=C(O)C=C2)C(C)=C1C1=CC=C(O)C=C1","InChI":"InChI=1S/C17H17NO2/c1-3-18-16-9-8-14(20)10-15(16)11(2)17(18)12-4-6-13(19)7-5-12/h4-10,19-20H,3H2,1-2H3","InChIKey":"BXTNOIWYTWIPEL-UHFFFAOYSA-N","Average Mass":267.328,"Monoisotopic Mass":267.12593}
{"CAS":"20062-22-0","Substance Name":"Benzene, 1,1'-(1,2-ethenediyl)bis[2,4,6-trinitro-","IUPAC Name":"1,1'-(Ethene-1,2-diyl)bis(2,4,6-trinitrobenzene)","Molecular Formula":"C14H6N6O12","SMILES":"[O-][N+](=O)C1=CC(=C(C=CC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C14H6N6O12/c21-15(22)7-3-11(17(25)26)9(12(4-7)18(27)28)1-2-10-13(19(29)30)5-8(16(23)24)6-14(10)20(31)32/h1-6H","InChIKey":"YSIBQULRFXITSW-UHFFFAOYSA-N","Average Mass":450.232,"Monoisotopic Mass":450.00437}
{"CAS":"222030-63-9","Substance Name":"Fosbretabulin","Molecular Formula":"C18H21O8P","SMILES":"COC1=CC=C(\\C=C/C2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(O)(O)=O","InChI":"InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-","InChIKey":"WDOGQTQEKVLZIJ-WAYWQWQTSA-N","Average Mass":396.332,"Monoisotopic Mass":396.0974}
{"CAS":"598-56-1","Substance Name":"N,N-Dimethylethylamine","IUPAC Name":"N,N-Dimethylethanamine","Molecular Formula":"C4H11N","SMILES":"CCN(C)C","InChI":"InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3","InChIKey":"DAZXVJBJRMWXJP-UHFFFAOYSA-N","Average Mass":73.139,"Monoisotopic Mass":73.08915}
{"CAS":"57-42-1","Substance Name":"Meperidine","IUPAC Name":"Ethyl 1-methyl-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C15H21NO2","SMILES":"CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3","InChIKey":"XADCESSVHJOZHK-UHFFFAOYSA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"152811-62-6","Substance Name":"Piboserod","IUPAC Name":"N-[(1-Butylpiperidin-4-yl)methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide","Molecular Formula":"C22H31N3O2","SMILES":"CCCCN1CCC(CNC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1","InChI":"InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)","InChIKey":"KVCSJPATKXABRQ-UHFFFAOYSA-N","Average Mass":369.509,"Monoisotopic Mass":369.24163}
{"CAS":"10022-50-1","Substance Name":"Nitryl fluoride","IUPAC Name":"Fluoro(dioxo)-lambda~5~-azane","Molecular Formula":"FNO2","SMILES":"[O-][N+](F)=O","InChI":"InChI=1S/FNO2/c1-2(3)4","InChIKey":"JVJQPDTXIALXOG-UHFFFAOYSA-N","Average Mass":65.003,"Monoisotopic Mass":64.99131}
{"CAS":"120-14-9","Substance Name":"Veratraldehyde","IUPAC Name":"3,4-Dimethoxybenzaldehyde","Molecular Formula":"C9H10O3","SMILES":"COC1=CC=C(C=O)C=C1OC","InChI":"InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3","InChIKey":"WJUFSDZVCOTFON-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"339-43-5","Substance Name":"Carbutamide","IUPAC Name":"4-Amino-N-(butylcarbamoyl)benzene-1-sulfonamide","Molecular Formula":"C11H17N3O3S","SMILES":"CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)","InChIKey":"VDTNNGKXZGSZIP-UHFFFAOYSA-N","Average Mass":271.34,"Monoisotopic Mass":271.09906}
{"CAS":"NOCAS_1045828","Substance Name":"Phosphoric acid gallium salt","Molecular Formula":"GaO4P","SMILES":"[Ga+3].[O-]P([O-])([O-])=O","InChI":"InChI=1S/Ga.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3","InChIKey":"LWFNJDOYCSNXDO-UHFFFAOYSA-K","Average Mass":164.693,"Monoisotopic Mass":163.87899}
{"CAS":"18883-66-4","Substance Name":"Streptozotocin","IUPAC Name":"2-Deoxy-2-{[methyl(nitroso)carbamoyl]amino}-D-glucose","Molecular Formula":"C8H15N3O7","SMILES":"CN(N=O)C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)/t4-,5+,6+,7+/m0/s1","InChIKey":"AGRCPNMCOXLKFO-BDVNFPICSA-N","Average Mass":265.222,"Monoisotopic Mass":265.091}
{"CAS":"13473-90-0","Substance Name":"Aluminum nitrate","IUPAC Name":"Aluminium trinitrate","Molecular Formula":"AlN3O9","SMILES":"[Al+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Al.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"JLDSOYXADOWAKB-UHFFFAOYSA-N","Average Mass":212.994,"Monoisotopic Mass":212.94499}
{"CAS":"18625-33-7","Substance Name":"alpha-Hydroxy-alpha-phenylbenzeneacetic acid [17-[(1-oxoheptyl)oxy]androst-4-en-3-ylidene]hydrazide","IUPAC Name":"3-{2-[Hydroxy(diphenyl)acetyl]hydrazinylidene}androst-4-en-17beta-yl heptanoate","Molecular Formula":"C40H52N2O4","SMILES":"CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=NNC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C40H52N2O4/c1-4-5-6-13-18-36(43)46-35-22-21-33-32-20-19-30-27-31(23-25-38(30,2)34(32)24-26-39(33,35)3)41-42-37(44)40(45,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-17,27,32-35,45H,4-6,13,18-26H2,1-3H3,(H,42,44)/t32-,33-,34-,35-,38-,39-/m0/s1","InChIKey":"PTVXYACXDYZNID-JKXGKYMWSA-N","Average Mass":624.866,"Monoisotopic Mass":624.39271}
{"CAS":"143782-63-2","Substance Name":"RU 58642","IUPAC Name":"4-[3-(Cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile","Molecular Formula":"C15H11F3N4O2","SMILES":"CC1(C)N(CC#N)C(=O)N(C1=O)C1=CC(=C(C=C1)C#N)C(F)(F)F","InChI":"InChI=1S/C15H11F3N4O2/c1-14(2)12(23)22(13(24)21(14)6-5-19)10-4-3-9(8-20)11(7-10)15(16,17)18/h3-4,7H,6H2,1-2H3","InChIKey":"ZVWXHSNUBLIKJH-UHFFFAOYSA-N","Average Mass":336.274,"Monoisotopic Mass":336.08341}
{"CAS":"10031-24-0","Substance Name":"Tin bromide (SnBr2)","IUPAC Name":"Dibromo-lambda~2~-stannane","Molecular Formula":"Br2Sn","SMILES":"Br[Sn]Br","InChI":"InChI=1S/2BrH.Sn/h2*1H;/q;;+2/p-2","InChIKey":"ZSUXOVNWDZTCFN-UHFFFAOYSA-L","Average Mass":278.518,"Monoisotopic Mass":277.73888}
{"CAS":"351862-32-3","Substance Name":"Sarizotan","IUPAC Name":"1-[5-(4-Fluorophenyl)pyridin-3-yl]-N-{[(2R)-3,4,4a,8a-tetrahydro-2H-1-benzopyran-2-yl]methyl}methanamine","Molecular Formula":"C22H23FN2O","SMILES":"[H][C@]1(CNCC2=CC(=CN=C2)C2=CC=C(F)C=C2)CCC2([H])C=CC=CC2([H])O1","InChI":"InChI=1S/C22H23FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,18,21-22,25H,7,10,13,15H2/t18?,21-,22?/m1/s1","InChIKey":"GCOZIFUVFVCYLG-NFOQDIRWSA-N","Average Mass":350.437,"Monoisotopic Mass":350.17944}
{"CAS":"51225-30-0","Substance Name":"Wighteone","IUPAC Name":"5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one","Molecular Formula":"C20H18O5","SMILES":"CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O","InChI":"InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3","InChIKey":"KIMDVVKVNNSHGZ-UHFFFAOYSA-N","Average Mass":338.359,"Monoisotopic Mass":338.11542}
{"CAS":"NOCAS_1027445","Substance Name":"6-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-N,N,6-trimethylheptanamide","Molecular Formula":"C26H39NO3","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCC(=O)N(C)C","InChI":"InChI=1S/C26H39NO3/c1-17-11-12-20-19(14-17)24-21(28)15-18(16-22(24)30-26(20,4)5)25(2,3)13-9-8-10-23(29)27(6)7/h11,15-16,19-20,28H,8-10,12-14H2,1-7H3/t19-,20-/m1/s1","InChIKey":"QGBHDXFADXCURB-WOJBJXKFSA-N","Average Mass":413.602,"Monoisotopic Mass":413.29299}
{"CAS":"25469-93-6","Substance Name":"Neodymium(II) chloride","Molecular Formula":"Cl2Nd","SMILES":"[Cl-].[Cl-].[Nd++]","InChI":"InChI=1S/2ClH.Nd/h2*1H;/q;;+2/p-2","InChIKey":"ONYYFNZUYQGEPU-UHFFFAOYSA-L","Average Mass":215.14,"Monoisotopic Mass":211.84544}
{"CAS":"124-19-6","Substance Name":"Nonanal","IUPAC Name":"Nonanal","Molecular Formula":"C9H18O","SMILES":"CCCCCCCCC=O","InChI":"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3","InChIKey":"GYHFUZHODSMOHU-UHFFFAOYSA-N","Average Mass":142.242,"Monoisotopic Mass":142.13576}
{"CAS":"271-44-3","Substance Name":"Indazole","IUPAC Name":"1H-Indazole","Molecular Formula":"C7H6N2","SMILES":"N1N=CC2=CC=CC=C12","InChI":"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)","InChIKey":"BAXOFTOLAUCFNW-UHFFFAOYSA-N","Average Mass":118.139,"Monoisotopic Mass":118.0531}
{"CAS":"19291-69-1","Substance Name":"Gestaclone","Molecular Formula":"C23H27ClO2","SMILES":"CC(=O)[C@@]12C[C@@H]1C[C@H]1[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]21C","InChI":"InChI=1S/C23H27ClO2/c1-11(25)23-10-12(23)6-16-13-8-19(24)18-9-20(26)14-7-17(14)22(18,3)15(13)4-5-21(16,23)2/h8-9,12-17H,4-7,10H2,1-3H3/t12-,13+,14+,15-,16-,17-,21-,22-,23-/m0/s1","InChIKey":"VUWYSFAIXUWQRQ-VMKBGRNBSA-N","Average Mass":370.92,"Monoisotopic Mass":370.16996}
{"CAS":"2778-42-9","Substance Name":"1,3-Bis(2-isocyanato-2-propyl)benzene","IUPAC Name":"1,3-Bis(2-isocyanatopropan-2-yl)benzene","Molecular Formula":"C14H16N2O2","SMILES":"CC(C)(N=C=O)C1=CC(=CC=C1)C(C)(C)N=C=O","InChI":"InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3","InChIKey":"AZYRZNIYJDKRHO-UHFFFAOYSA-N","Average Mass":244.294,"Monoisotopic Mass":244.12118}
{"CAS":"807631-09-0","Substance Name":"2-Amino-1-(4-bromo-2,5-dimethoxyphenyl)ethanone","Molecular Formula":"C10H12BrNO3","SMILES":"COC1=CC(Br)=C(OC)C=C1C(=O)CN","InChI":"InChI=1S/C10H12BrNO3/c1-14-9-4-7(11)10(15-2)3-6(9)8(13)5-12/h3-4H,5,12H2,1-2H3","InChIKey":"HFYJGAIOBIDRPX-UHFFFAOYSA-N","Average Mass":274.114,"Monoisotopic Mass":273.00006}
{"CAS":"2035-66-7","Substance Name":"Palladium cyanide (Pd(CN)2)","IUPAC Name":"Bis(cyanido-kappaC)palladium","Molecular Formula":"C2N2Pd","SMILES":"N#C[Pd]C#N","InChI":"InChI=1S/2CN.Pd/c2*1-2;","InChIKey":"WDXPAFYMKZQTHL-UHFFFAOYSA-N","Average Mass":158.46,"Monoisotopic Mass":157.90963}
{"CAS":"19469-07-9","Substance Name":"Iron(III) oxalate hydrate(1:x)"}
{"CAS":"57818-44-7","Substance Name":"(9Z,12Z)-2-Hydroxy-9,12-octadecadienoic acid","IUPAC Name":"(9Z,12Z)-2-Hydroxyoctadeca-9,12-dienoic acid","Molecular Formula":"C18H32O3","SMILES":"CCCCC\\C=C/C\\C=C/CCCCCCC(O)C(O)=O","InChI":"InChI=1/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/b7-6-,10-9-","InChIKey":"AFDSETGKYZMEEA-HZJYTTRNNA-N","Average Mass":296.451,"Monoisotopic Mass":296.23514}
{"CAS":"35660-46-9","Substance Name":"Shamixanthone","Molecular Formula":"C25H26O5","SMILES":"CC(C)=CCC1=C2OC3=C(C(=O)C2=C(O)C=C1)C1=C(OC[C@@H]([C@H]1O)C(C)=C)C(C)=C3","InChI":"InChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17(26)19-23(28)20-18(30-25(15)19)10-14(5)24-21(20)22(27)16(11-29-24)13(3)4/h6,8-10,16,22,26-27H,3,7,11H2,1-2,4-5H3/t16-,22-/m1/s1","InChIKey":"MXGMZMKTWCNKRS-OPAMFIHVSA-N","Average Mass":406.478,"Monoisotopic Mass":406.17802}
{"CAS":"51568-18-4","Substance Name":"Succinylacetone","IUPAC Name":"4,6-Dioxoheptanoic acid","Molecular Formula":"C7H10O4","SMILES":"CC(=O)CC(=O)CCC(O)=O","InChI":"InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)","InChIKey":"WYEPBHZLDUPIOD-UHFFFAOYSA-N","Average Mass":158.153,"Monoisotopic Mass":158.05791}
{"CAS":"NOCAS_1335119","Substance Name":"Powdered Guarana seed"}
{"CAS":"7791-08-4","Substance Name":"Stibine, chlorooxo-","IUPAC Name":"Chlorostibanone","Molecular Formula":"ClOSb","SMILES":"Cl[Sb]=O","InChI":"InChI=1S/ClH.O.Sb/h1H;;/q;;+1/p-1","InChIKey":"LIYKJALVRPGQTR-UHFFFAOYSA-M","Average Mass":173.21,"Monoisotopic Mass":171.86758}
{"CAS":"25013-16-5","Substance Name":"Butylated hydroxyanisole","Molecular Formula":"C11H16O2","SMILES":"COC1=CC=C(O)C=C1.CC(C)(C)* |c:7,t:2,4,lp:1:2,6:2,m:13:8.7|","Average Mass":180.247,"Monoisotopic Mass":180.11503}
{"CAS":"136194-77-9","Substance Name":"Go 6976","IUPAC Name":"3-(13-Methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile","Molecular Formula":"C24H18N4O","SMILES":"CN1C2=CC=CC=C2C2=C3C(=O)NCC3=C3C4=CC=CC=C4N(CCC#N)C3=C12","InChI":"InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)","InChIKey":"VWVYILCFSYNJHF-UHFFFAOYSA-N","Average Mass":378.435,"Monoisotopic Mass":378.14806}
{"CAS":"12184-91-7","Substance Name":"Triatomic hydrogen","Molecular Formula":"H3","SMILES":"[H]1[H][H]1","InChI":"InChI=1S/H3/c1-2-3-1","InChIKey":"FVJJEQURJXHDEY-UHFFFAOYSA-N","Average Mass":3.024,"Monoisotopic Mass":3.02347}
{"CAS":"432-68-8","Substance Name":"all-trans-Echinenone","Molecular Formula":"C40H54O","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)CCC1(C)C","InChI":"InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+","InChIKey":"QXNWZXMBUKUYMD-QQGJMDNJSA-N","Average Mass":550.871,"Monoisotopic Mass":550.41747}
{"CAS":"1050478-18-6","Substance Name":"LBP-1","IUPAC Name":"2-{4-[(3-{7-Chloro-1-[(oxan-4-yl)methyl]-1H-indol-3-yl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}acetamide","Molecular Formula":"C23H29ClN6O3","SMILES":"NC(=O)CN1CCN(CC2=NC(=NO2)C2=CN(CC3CCOCC3)C3=C2C=CC=C3Cl)CC1","InChI":"InChI=1S/C23H29ClN6O3/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-32-11-5-16)23-26-21(33-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)","InChIKey":"AKWUNZFZIXEOPV-UHFFFAOYSA-N","Average Mass":472.97,"Monoisotopic Mass":472.19897}
{"CAS":"87-88-7","Substance Name":"2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy-","IUPAC Name":"2,5-Dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C6H2Cl2O4","SMILES":"OC1=C(Cl)C(=O)C(O)=C(Cl)C1=O","InChI":"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","InChIKey":"IPPWILKGXFOXHO-UHFFFAOYSA-N","Average Mass":208.98,"Monoisotopic Mass":207.93301}
{"CAS":"109-73-9","Substance Name":"Butylamine","IUPAC Name":"Butan-1-amine","Molecular Formula":"C4H11N","SMILES":"CCCCN","InChI":"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","InChIKey":"HQABUPZFAYXKJW-UHFFFAOYSA-N","Average Mass":73.139,"Monoisotopic Mass":73.08915}
{"CAS":"135360-97-3","Substance Name":"1-(2-Dimethylaminoethyl)dihydropyrano(3,2-e)indole","IUPAC Name":"N,N-Dimethyl-2-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)ethan-1-amine","Molecular Formula":"C15H20N2O","SMILES":"CN(C)CCC1=CNC2=C1C1=C(OCCC1)C=C2","InChI":"InChI=1S/C15H20N2O/c1-17(2)8-7-11-10-16-13-5-6-14-12(15(11)13)4-3-9-18-14/h5-6,10,16H,3-4,7-9H2,1-2H3","InChIKey":"RMMYVKPVLLBYDW-UHFFFAOYSA-N","Average Mass":244.338,"Monoisotopic Mass":244.15756}
{"CAS":"182133-25-1","Substance Name":"Arzoxifene","IUPAC Name":"2-(4-Methoxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophene-6-ol","Molecular Formula":"C28H29NO4S","SMILES":"COC1=CC=C(C=C1)C1=C(OC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2","InChI":"InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3","InChIKey":"MCGDSOGUHLTADD-UHFFFAOYSA-N","Average Mass":475.6,"Monoisotopic Mass":475.18173}
{"CAS":"19351-63-4","Substance Name":"Methyl (2S,3R,4S)-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate","IUPAC Name":"Methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate","Molecular Formula":"C17H24O10","SMILES":"COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O","InChI":"InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1","InChIKey":"CSKKDSFETGLMSB-NRZPKYKESA-N","Average Mass":388.369,"Monoisotopic Mass":388.13695}
{"CAS":"288-36-8","Substance Name":"1H-1,2,3-Triazole","IUPAC Name":"2H-1,2,3-Triazole","Molecular Formula":"C2H3N3","SMILES":"N1N=CC=N1","InChI":"InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)","InChIKey":"QWENRTYMTSOGBR-UHFFFAOYSA-N","Average Mass":69.067,"Monoisotopic Mass":69.0327}
{"CAS":"7778-18-9","Substance Name":"Sulfuric acid, calcium salt","IUPAC Name":"Calcium sulfate","Molecular Formula":"CaO4S","SMILES":"[Ca++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"OSGAYBCDTDRGGQ-UHFFFAOYSA-L","Average Mass":136.13,"Monoisotopic Mass":135.91432}
{"CAS":"605-69-6","Substance Name":"1-Naphthalenol, 2,4-dinitro-","IUPAC Name":"2,4-Dinitronaphthalen-1-ol","Molecular Formula":"C10H6N2O5","SMILES":"OC1=C2C=CC=CC2=C(C=C1[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H","InChIKey":"FFRBMBIXVSCUFS-UHFFFAOYSA-N","Average Mass":234.167,"Monoisotopic Mass":234.02767}
{"CAS":"886-74-8","Substance Name":"Chlorphenesin carbamate","IUPAC Name":"3-(4-Chlorophenoxy)-2-hydroxypropyl carbamate","Molecular Formula":"C10H12ClNO4","SMILES":"NC(=O)OCC(O)COC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)","InChIKey":"SKPLBLUECSEIFO-UHFFFAOYSA-N","Average Mass":245.66,"Monoisotopic Mass":245.04549}
{"CAS":"63042-23-9","Substance Name":"(17beta)-Estra-1,3,5(10)-triene-3,17-diol dibutanoate","IUPAC Name":"17beta-Estra-1(10),2,4-triene-3,17-diyl dibutanoate","Molecular Formula":"C26H36O4","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCC)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)CCC)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C26H36O4/c1-4-6-24(27)29-18-9-11-19-17(16-18)8-10-21-20(19)14-15-26(3)22(21)12-13-23(26)30-25(28)7-5-2/h9,11,16,20-23H,4-8,10,12-15H2,1-3H3/t20-,21-,22+,23+,26+/m1/s1","InChIKey":"KCWOSNZFDYZBNP-IOCWQACJSA-N","Average Mass":412.57,"Monoisotopic Mass":412.26136}
{"CAS":"67410-64-4","Substance Name":"2-Aminoimidazo[1,2-a][1,3,5]triazin-4(1H)-one","IUPAC Name":"2-Aminoimidazo[1,2-a][1,3,5]triazin-4(1H)-one","Molecular Formula":"C5H5N5O","SMILES":"NC1=NC(=O)N2C=CN=C2N1","InChI":"InChI=1S/C5H5N5O/c6-3-8-4-7-1-2-10(4)5(11)9-3/h1-2H,(H3,6,7,8,9,11)","InChIKey":"KSTJOICDZAFYTD-UHFFFAOYSA-N","Average Mass":151.129,"Monoisotopic Mass":151.04941}
{"CAS":"56-47-3","Substance Name":"Deoxycorticosterone acetate","IUPAC Name":"3,20-Dioxopregn-4-en-21-yl acetate","Molecular Formula":"C23H32O4","SMILES":"CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1","InChIKey":"VPGRYOFKCNULNK-ACXQXYJUSA-N","Average Mass":372.505,"Monoisotopic Mass":372.23006}
{"CAS":"329-65-7","Substance Name":"(+/-)-Adrenaline","IUPAC Name":"4-[1-Hydroxy-2-(methylamino)ethyl]benzene-1,2-diol","Molecular Formula":"C9H13NO3","SMILES":"CNCC(O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3","InChIKey":"UCTWMZQNUQWSLP-UHFFFAOYSA-N","Average Mass":183.207,"Monoisotopic Mass":183.08954}
{"CAS":"481-42-5","Substance Name":"1,4-Naphthalenedione, 5-hydroxy-2-methyl-","IUPAC Name":"5-Hydroxy-2-methylnaphthalene-1,4-dione","Molecular Formula":"C11H8O3","SMILES":"CC1=CC(=O)C2=C(C=CC=C2O)C1=O","InChI":"InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3","InChIKey":"VCMMXZQDRFWYSE-UHFFFAOYSA-N","Average Mass":188.182,"Monoisotopic Mass":188.04734}
{"CAS":"19356-17-3","Substance Name":"Calcifediol","IUPAC Name":"(3S,5Z,7E)-9,10-Secocholesta-5,7,10-triene-3,25-diol","Molecular Formula":"C27H44O2","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O","InChI":"InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1","InChIKey":"JWUBBDSIWDLEOM-DTOXIADCSA-N","Average Mass":400.647,"Monoisotopic Mass":400.33413}
{"CAS":"124832-26-4","Substance Name":"Valacyclovir","IUPAC Name":"2-[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate","Molecular Formula":"C13H20N6O4","SMILES":"CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O","InChI":"InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1","InChIKey":"HDOVUKNUBWVHOX-QMMMGPOBSA-N","Average Mass":324.341,"Monoisotopic Mass":324.1546}
{"CAS":"128470-16-6","Substance Name":"Arbutamine","IUPAC Name":"4-[(1R)-1-Hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol","Molecular Formula":"C18H23NO4","SMILES":"O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1","InChIKey":"IIRWWTKISYTTBL-SFHVURJKSA-N","Average Mass":317.385,"Monoisotopic Mass":317.16271}
{"CAS":"135-67-1","Substance Name":"Phenoxazine","IUPAC Name":"10H-Phenoxazine","Molecular Formula":"C12H9NO","SMILES":"N1C2=CC=CC=C2OC2=CC=CC=C12","InChI":"InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H","InChIKey":"TZMSYXZUNZXBOL-UHFFFAOYSA-N","Average Mass":183.21,"Monoisotopic Mass":183.06841}
{"CAS":"10597-60-1","Substance Name":"3,4-Dihydroxyphenylethanol","IUPAC Name":"4-(2-Hydroxyethyl)benzene-1,2-diol","Molecular Formula":"C8H10O3","SMILES":"OCCC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2","InChIKey":"JUUBCHWRXWPFFH-UHFFFAOYSA-N","Average Mass":154.165,"Monoisotopic Mass":154.06299}
{"CAS":"184376-53-2","Substance Name":"Methyl (1R,2S,3R,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","IUPAC Name":"Methyl (1R,2S,3R,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C16H20INO2","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1C1=CC=C(I)C=C1)N2C","InChI":"InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14+,15-/m0/s1","InChIKey":"SIIICDNNMDMWCI-XQLPTFJDSA-N","Average Mass":385.245,"Monoisotopic Mass":385.05387}
{"CAS":"16291-96-6","Substance Name":"Charcoal"}
{"CAS":"146142-94-1","Substance Name":"Monatin","IUPAC Name":"(2S,4S)-4-Amino-2-hydroxy-2-[(1H-indol-3-yl)methyl]pentanedioic acid (non-preferred name)","Molecular Formula":"C14H16N2O5","SMILES":"N[C@@H](C[C@@](O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O","InChI":"InChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20)/t10-,14-/m0/s1","InChIKey":"RMLYXMMBIZLGAQ-HZMBPMFUSA-N","Average Mass":292.291,"Monoisotopic Mass":292.10592}
{"CAS":"107-08-4","Substance Name":"1-Iodopropane","IUPAC Name":"1-Iodopropane","Molecular Formula":"C3H7I","SMILES":"CCCI","InChI":"InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3","InChIKey":"PVWOIHVRPOBWPI-UHFFFAOYSA-N","Average Mass":169.993,"Monoisotopic Mass":169.95925}
{"CAS":"60070-14-6","Substance Name":"Mariptiline","Molecular Formula":"C18H18N2O","SMILES":"NCCO\\N=C1\\C2=C(C=CC=C2)[C@H]2C[C@H]2C2=C1C=CC=C2","InChI":"InChI=1/C18H18N2O/c19-9-10-21-20-18-14-7-3-1-5-12(14)16-11-17(16)13-6-2-4-8-15(13)18/h1-8,16-17H,9-11,19H2/b20-18-/t16-,17+/s2","InChIKey":"ZJUNTBVPKYZTPD-LSNMNBGSNA-N","Average Mass":278.355,"Monoisotopic Mass":278.14191}
{"CAS":"487-91-2","Substance Name":"Bufotenidine","IUPAC Name":"3-[2-(Trimethylazaniumyl)ethyl]-1H-indol-5-olate","Molecular Formula":"C13H18N2O","SMILES":"C[N+](C)(C)CCC1=CNC2=C1C=C([O-])C=C2","InChI":"InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3","InChIKey":"HIYGARYIJIZXGW-UHFFFAOYSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"34914-39-1","Substance Name":"Ritiometan","IUPAC Name":"2,2',2''-[Methanetriyltris(sulfanediyl)]triacetic acid","Molecular Formula":"C7H10O6S3","SMILES":"OC(=O)CSC(SCC(O)=O)SCC(O)=O","InChI":"InChI=1S/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)","InChIKey":"ZBNBQISDCFIEQC-UHFFFAOYSA-N","Average Mass":286.33,"Monoisotopic Mass":285.96395}
{"CAS":"185630-72-2","Substance Name":"Hazelnut oil"}
{"CAS":"75219-46-4","Substance Name":"Atrimustine","Molecular Formula":"C41H47Cl2NO6","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(OC(=O)C5=CC=CC=C5)=C4)[C@@]3([H])CC[C@]12C)OC(=O)COC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl","InChI":"InChI=1S/C41H47Cl2NO6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3/t34-,35-,36+,37+,41+/m1/s1","InChIKey":"IFJUINDAXYAPTO-UUBSBJJBSA-N","Average Mass":720.73,"Monoisotopic Mass":719.27804}
{"CAS":"244195-34-4","Substance Name":"Para-chloroisobutyryl fentanyl","Molecular Formula":"C23H29ClN2O","SMILES":"CC(C)C(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C23H29ClN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3","InChIKey":"YWHLYGSHOQKCJG-UHFFFAOYSA-N","Average Mass":384.95,"Monoisotopic Mass":384.19684}
{"CAS":"15385-58-7","Substance Name":"Mercury bromide (Hg2Br2)","IUPAC Name":"Dibromidodimercury(Hg-Hg)","Molecular Formula":"Br2Hg2","SMILES":"Br[Hg][Hg]Br","InChI":"InChI=1S/2BrH.2Hg/h2*1H;;/q;;2*+1/p-2","InChIKey":"RVARJMCTILSHND-UHFFFAOYSA-L","Average Mass":560.99,"Monoisotopic Mass":561.77796}
{"CAS":"62218-04-6","Substance Name":"Trifucol","IUPAC Name":"[1~1~,2~1~:2~3~,3~1~-Terphenyl]-1~2~,1~4~,1~6~,2~2~,2~4~,2~6~,3~2~,3~4~,3~6~-nonol","Molecular Formula":"C18H14O9","SMILES":"OC1=CC(O)=C(C(O)=C1)C1=C(O)C(=C(O)C=C1O)C1=C(O)C=C(O)C=C1O","InChI":"InChI=1S/C18H14O9/c19-6-1-8(21)14(9(22)2-6)16-12(25)5-13(26)17(18(16)27)15-10(23)3-7(20)4-11(15)24/h1-5,19-27H","InChIKey":"COTZPIUJHGYKAQ-UHFFFAOYSA-N","Average Mass":374.301,"Monoisotopic Mass":374.06378}
{"CAS":"503-01-5","Substance Name":"Isometheptene","IUPAC Name":"N,6-Dimethylhept-5-en-2-amine","Molecular Formula":"C9H19N","SMILES":"CNC(C)CCC=C(C)C","InChI":"InChI=1/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3","InChIKey":"XVQUOJBERHHONY-UHFFFAOYSA-N","Average Mass":141.258,"Monoisotopic Mass":141.15175}
{"CAS":"289-65-6","Substance Name":"4H-Pyran","IUPAC Name":"4H-Pyran","Molecular Formula":"C5H6O","SMILES":"C1C=COC=C1","InChI":"InChI=1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2","InChIKey":"MRUWJENAYHTDQG-UHFFFAOYSA-N","Average Mass":82.102,"Monoisotopic Mass":82.04187}
{"CAS":"3227-77-8","Substance Name":"1,3,5,7,9,11-Cyclododecahexaene","IUPAC Name":"(1Z,3E,5Z,7E,9Z,11E)-Cyclododeca-1,3,5,7,9,11-hexaene","Molecular Formula":"C12H12","SMILES":"C1=CC=CC=CC=CC=CC=C1","InChI":"InChI=1S/C12H12/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H/b2-1-,3-1-,4-2+,5-3+,6-4+,7-5+,8-6-,9-7-,10-8-,11-9-,12-10+,12-11+","InChIKey":"KWULAWFQRPFWEH-FWEBNODZSA-N","Average Mass":156.228,"Monoisotopic Mass":156.0939}
{"CAS":"NOCAS_1336945","Substance Name":"Dimethandrolone buciclate","Molecular Formula":"C31H48O3","SMILES":"[H][C@]12CCC(=O)C=C1C[C@@H](C)[C@@]1([H])[C@@H]3CC[C@H](OC(=O)C4CCC(CCCC)CC4)[C@@]3(C)C[C@H](C)[C@]21[H]","InChI":"InChI=1S/C31H48O3/c1-5-6-7-21-8-10-22(11-9-21)30(33)34-27-15-14-26-29-19(2)16-23-17-24(32)12-13-25(23)28(29)20(3)18-31(26,27)4/h17,19-22,25-29H,5-16,18H2,1-4H3/t19-,20+,21?,22?,25+,26+,27+,28-,29+,31+/m1/s1","InChIKey":"SQABEAOHFNPHNY-SFNVSVAKSA-N","Average Mass":468.722,"Monoisotopic Mass":468.36034}
{"CAS":"20548-54-3","Substance Name":"Calcium sulfide (CaS)","IUPAC Name":"Calcium sulfide","Molecular Formula":"CaS","SMILES":"[S--].[Ca++]","InChI":"InChI=1S/Ca.S/q+2;-2","InChIKey":"AGVJBLHVMNHENQ-UHFFFAOYSA-N","Average Mass":72.14,"Monoisotopic Mass":71.93466}
{"CAS":"4761-32-4","Substance Name":"(2-Indol-3-yl-1-methyl-ethyl)-dimethyl-amine","Molecular Formula":"C13H18N2","SMILES":"CC(CC1=CNC2=C1C=CC=C2)N(C)C","InChI":"InChI=1/C13H18N2/c1-10(15(2)3)8-11-9-14-13-7-5-4-6-12(11)13/h4-7,9-10,14H,8H2,1-3H3","InChIKey":"XQFCCTPWINMCQJ-UHFFFAOYNA-N","Average Mass":202.301,"Monoisotopic Mass":202.147}
{"CAS":"110-60-1","Substance Name":"Putrescine","IUPAC Name":"Butane-1,4-diamine","Molecular Formula":"C4H12N2","SMILES":"NCCCCN","InChI":"InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","InChIKey":"KIDHWZJUCRJVML-UHFFFAOYSA-N","Average Mass":88.154,"Monoisotopic Mass":88.10005}
{"CAS":"67-73-2","Substance Name":"Fluocinolone acetonide","IUPAC Name":"(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-Difluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxo\nl-2-one","Molecular Formula":"C24H30F2O6","SMILES":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","InChI":"InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1","InChIKey":"FEBLZLNTKCEFIT-VSXGLTOVSA-N","Average Mass":452.495,"Monoisotopic Mass":452.20105}
{"CAS":"4569-98-6","Substance Name":"Isoprunetin","IUPAC Name":"7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=CC=C(O)C=C1","InChI":"InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","InChIKey":"YSINCDVRUMTOPK-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"288-32-4","Substance Name":"Imidazole","IUPAC Name":"1H-Imidazole","Molecular Formula":"C3H4N2","SMILES":"N1C=CN=C1","InChI":"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","InChIKey":"RAXXELZNTBOGNW-UHFFFAOYSA-N","Average Mass":68.079,"Monoisotopic Mass":68.03745}
{"CAS":"NOCAS_1045451","Substance Name":"Clavaric acid","Molecular Formula":"C36H58O8","SMILES":"[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(O)=O)C(=O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC(O)C(C)(C)O","InChI":"InChI=1S/C36H58O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,37,42-43H,10-20H2,1-9H3,(H,38,39)/t21-,22-,25-,26+,27?,33?,34-,35-,36+/m1/s1","InChIKey":"FNHDSKHVYPYDAZ-VCICWZRISA-N","Average Mass":618.852,"Monoisotopic Mass":618.41317}
{"CAS":"2181-75-1","Substance Name":"(2S)-4-[2-[(2S)-2-Carboxy-1-pyrrolidinyl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid","IUPAC Name":"(2S)-4-{2-[(2S)-2-Carboxypyrrolidin-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid","Molecular Formula":"C14H16N2O6","SMILES":"OC(=O)[C@@H]1CCCN1C=CC1=CC(=N[C@@H](C1)C(O)=O)C(O)=O","InChI":"InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H,17,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1","InChIKey":"CCXPAUKIWRMEET-QWRGUYRKSA-N","Average Mass":308.29,"Monoisotopic Mass":308.10084}
{"CAS":"24749-37-9","Substance Name":"estrane","IUPAC Name":"Estrane","Molecular Formula":"C18H30","SMILES":"C[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2","InChI":"InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1","InChIKey":"GRXPVLPQNMUNNX-MHJRRCNVSA-N","Average Mass":246.438,"Monoisotopic Mass":246.23475}
{"CAS":"548-37-8","Substance Name":"Methyl 1-(hexopyranosyloxy)-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate","IUPAC Name":"Methyl (1S,7S)-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate","Molecular Formula":"C17H24O10","SMILES":"COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12","InChI":"InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1","InChIKey":"HLXRWTJXGMHOFN-XJSNKYLASA-N","Average Mass":388.369,"Monoisotopic Mass":388.13695}
{"CAS":"110-87-2","Substance Name":"3,4-Dihydro-2H-pyran","IUPAC Name":"3,4-Dihydro-2H-pyran","Molecular Formula":"C5H8O","SMILES":"C1COC=CC1","InChI":"InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2","InChIKey":"BUDQDWGNQVEFAC-UHFFFAOYSA-N","Average Mass":84.118,"Monoisotopic Mass":84.05751}
{"CAS":"57432-61-8","Substance Name":"Methergine","IUPAC Name":"(2Z)-But-2-enedioic acid--N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide (1/1)","Molecular Formula":"C24H29N3O6","SMILES":"OC(=O)\\C=C/C(O)=O.[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO","InChI":"InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1","InChIKey":"NOFOWWRHEPHDCY-DAUURJMHSA-N","Average Mass":455.511,"Monoisotopic Mass":455.20564}
{"CAS":"59-30-3","Substance Name":"Folic acid","IUPAC Name":"N-(4-{[(2-Amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid","Molecular Formula":"C19H19N7O6","SMILES":"NC1=NC(=O)C2=C(N1)N=CC(CNC1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=N2","InChI":"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1","InChIKey":"OVBPIULPVIDEAO-LBPRGKRZSA-N","Average Mass":441.404,"Monoisotopic Mass":441.13968}
{"CAS":"73376-35-9","Substance Name":"(6Z,8S,8aS)-8-Methyl-6-[(2R)-2-methylhexylidene]octahydro-8-indolizinol","Molecular Formula":"C16H29NO","SMILES":"[H][C@@]12CCCN1C\\C(C[C@]2(C)O)=C\\[C@H](C)CCCC","InChI":"InChI=1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/b14-10+/t13-,15+,16+/m1/s1","InChIKey":"OKTQTXDNHCOLHT-QUQBVAGWSA-N","Average Mass":251.414,"Monoisotopic Mass":251.22492}
{"CAS":"107868-30-4","Substance Name":"Exemestane","IUPAC Name":"6-Methylideneandrosta-1,4-diene-3,17-dione","Molecular Formula":"C20H24O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O","InChI":"InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1","InChIKey":"BFYIZQONLCFLEV-DAELLWKTSA-N","Average Mass":296.41,"Monoisotopic Mass":296.17763}
{"CAS":"NOCAS_1028427","Substance Name":"4-{[1-(Hydroxymethyl)cyclopentyl]methyl}-2,6-bis(2-methyl-2-propanyl)phenol","Molecular Formula":"C21H34O2","SMILES":"CC(C)(C)C1=CC(CC2(CO)CCCC2)=CC(=C1O)C(C)(C)C","InChI":"InChI=1S/C21H34O2/c1-19(2,3)16-11-15(12-17(18(16)23)20(4,5)6)13-21(14-22)9-7-8-10-21/h11-12,22-23H,7-10,13-14H2,1-6H3","InChIKey":"CTFKOMUXSHQLLL-UHFFFAOYSA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"1242-14-4","Substance Name":"(17beta)-3-Oxoandrost-4-en-17-yl dihydrogen phosphate","Molecular Formula":"C19H29O5P","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OP(O)(O)=O","InChI":"InChI=1/C19H29O5P/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H2,21,22,23)/t14-,15-,16-,17-,18-,19-/s2","InChIKey":"NWJXKHVJFGAOMY-ANRCXJGDNA-N","Average Mass":368.41,"Monoisotopic Mass":368.17526}
{"CAS":"1722-54-9","Substance Name":"17-Hydroxy-3-oxo-19-nor-17alpha-pregn-4-ene-21-carboxylic acid gamma-lactone","Molecular Formula":"C21H28O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]21CCC(=O)O1","InChI":"InChI=1S/C21H28O3/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21/h12,15-18H,2-11H2,1H3/t15-,16+,17+,18-,20-,21+/m0/s1","InChIKey":"CXXAIOQMCGJVHT-XUJOMZSTSA-N","Average Mass":328.452,"Monoisotopic Mass":328.20385}
{"CAS":"15275-07-7","Substance Name":"Ferric EDTA","Molecular Formula":"C10H12FeN2O8","SMILES":"[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O","InChI":"InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+3/p-4","InChIKey":"UOMQUZPKALKDCA-UHFFFAOYSA-J","Average Mass":344.058,"Monoisotopic Mass":343.99485}
{"CAS":"103-50-4","Substance Name":"Dibenzyl ether","IUPAC Name":"1,1'-[Oxybis(methylene)]dibenzene","Molecular Formula":"C14H14O","SMILES":"C(OCC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2","InChIKey":"MHDVGSVTJDSBDK-UHFFFAOYSA-N","Average Mass":198.265,"Monoisotopic Mass":198.10447}
{"CAS":"96096-53-6","Substance Name":"N-[2-(4-Methoxy-1H-indol-3-yl)ethyl]-N-methyl-2-propanamine","Molecular Formula":"C15H22N2O","SMILES":"COC1=C2C(CCN(C)C(C)C)=CNC2=CC=C1","InChI":"InChI=1S/C15H22N2O/c1-11(2)17(3)9-8-12-10-16-13-6-5-7-14(18-4)15(12)13/h5-7,10-11,16H,8-9H2,1-4H3","InChIKey":"BJIWLHLNPTWSGD-UHFFFAOYSA-N","Average Mass":246.354,"Monoisotopic Mass":246.17321}
{"CAS":"9034-40-6","Substance Name":"Gonadotrophin-releasing hormone"}
{"CAS":"1593-03-9","Substance Name":"Hydromelonic acid","Molecular Formula":"C9H3N13","SMILES":"N#CNC1=NC2=NC(NC#N)=NC3=NC(NC#N)=NC(=N1)N23","InChI":"InChI=1S/C9H3N13/c10-1-13-4-16-7-18-5(14-2-11)20-9-21-6(15-3-12)19-8(17-4)22(7)9/h(H3,13,14,15,16,17,18,19,20,21)","InChIKey":"QBVBYJATTGOHDX-UHFFFAOYSA-N","Average Mass":293.214,"Monoisotopic Mass":293.06344}
{"CAS":"58754-46-4","Substance Name":"Iferanserin","Molecular Formula":"C23H28N2O","SMILES":"CN1CCCC[C@H]1CCC1=C(NC(=O)\\C=C\\C2=CC=CC=C2)C=CC=C1","InChI":"InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+/t21-/m0/s1","InChIKey":"UXIPFQUBOVWAQW-UEBLJOKOSA-N","Average Mass":348.49,"Monoisotopic Mass":348.22016}
{"CAS":"559-51-3","Substance Name":"Kopsinine","IUPAC Name":"Methyl 2beta,5beta-aspidofractinine-21beta-carboxylate","Molecular Formula":"C21H26N2O2","SMILES":"[H][C@@]12N3CC[C@@]11C4=CC=CC=C4N[C@@]11CC[C@]2(CCC3)C[C@H]1C(=O)OC","InChI":"InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1","InChIKey":"IYLRRIUNGGQRTN-NWRWZVFGSA-N","Average Mass":338.451,"Monoisotopic Mass":338.19943}
{"CAS":"472-41-3","Substance Name":"4-(4'-Hydroxyphenyl)-2,2,4-trimethylchroman","IUPAC Name":"4-(2,2,4-Trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)phenol","Molecular Formula":"C18H20O2","SMILES":"CC1(C)CC(C)(C2=CC=C(O)C=C2)C2=CC=CC=C2O1","InChI":"InChI=1S/C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17/h4-11,19H,12H2,1-3H3","InChIKey":"KXYDGGNWZUHESZ-UHFFFAOYSA-N","Average Mass":268.356,"Monoisotopic Mass":268.14633}
{"CAS":"12015-53-1","Substance Name":"Chlorine heptoxide","IUPAC Name":"Oxybis(trioxo-lambda~7~-chlorane)","Molecular Formula":"Cl2O7","SMILES":"O=[Cl](=O)(=O)O[Cl](=O)(=O)=O","InChI":"InChI=1S/Cl2O7/c3-1(4,5)9-2(6,7)8","InChIKey":"SCDFUIZLRPEIIH-UHFFFAOYSA-N","Average Mass":182.89,"Monoisotopic Mass":181.90211}
{"CAS":"910393-51-0","Substance Name":"1-(2,2-Difluorobenzo(d)(1,3)dioxol-5-yl)propan-2-amine","IUPAC Name":"1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C10H11F2NO2","SMILES":"CC(N)CC1=CC=C2OC(F)(F)OC2=C1","InChI":"InChI=1/C10H11F2NO2/c1-6(13)4-7-2-3-8-9(5-7)15-10(11,12)14-8/h2-3,5-6H,4,13H2,1H3","InChIKey":"BHDXKBALNFHXDV-UHFFFAOYSA-N","Average Mass":215.2,"Monoisotopic Mass":215.07578}
{"CAS":"12091-64-4","Substance Name":"Cyclopentadienyltricarbonylmolybdenum dimer","Molecular Formula":"C16H10Mo2O6","SMILES":"c1cccc1.c1cccc1.[O+]#C[Mo+](C#[O+])(C#[O+])[Mo+](C#[O+])(C#[O+])C#[O+]","Average Mass":490.15,"Monoisotopic Mass":493.85416}
{"CAS":"350791-64-9","Substance Name":"Apratoxin A","IUPAC Name":"(3S,5S,7S,8S,12S,13E,17S,20S,23S,28aS)-23-[(2S)-Butan-2-yl]-3-tert-butyl-7-hydroxy-17-[(4-methoxyphenyl)methyl]-5,8,14,19,20,22-hexamethyl-3,4,5,6,7,8,11,12,16,17,19,20,22,23,26,27,28,28a-octadecahydr\no-1H-12,9-(azeno)pyrrolo[2,1-c][1,19,4,7,10,13]oxathiatetraazacyclohexacosine-1,15,18,21,24-pentone","Molecular Formula":"C45H69N5O8S","SMILES":"[H][C@]12CSC(=N1)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@]1([H])CCCN1C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC1=CC=C(OC)C=C1)NC(=O)\\C(C)=C\\2)C(C)(C)C","InChI":"InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1","InChIKey":"KXUJXPZXILTXDA-CKIYSKEDSA-N","Average Mass":840.13,"Monoisotopic Mass":839.48668}
{"CAS":"316189-74-9","Substance Name":"JWH-098","IUPAC Name":"(4-Methoxynaphthalen-1-yl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C26H27NO2","SMILES":"CCCCCN1C(C)=C(C(=O)C2=CC=C(OC)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C26H27NO2/c1-4-5-10-17-27-18(2)25(22-13-8-9-14-23(22)27)26(28)21-15-16-24(29-3)20-12-7-6-11-19(20)21/h6-9,11-16H,4-5,10,17H2,1-3H3","InChIKey":"CNTCHEBQQFICNR-UHFFFAOYSA-N","Average Mass":385.507,"Monoisotopic Mass":385.20418}
{"CAS":"434283-16-6","Substance Name":"4-Cyano-N-{(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl]propyl}-N-(2-pyridinyl)benzamide","IUPAC Name":"4-Cyano-N-{(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl}-N-(pyridin-2-yl)benzamide","Molecular Formula":"C28H29N5O3","SMILES":"[H][C@@](C)(CN(C(=O)C1=CC=C(C=C1)C#N)C1=NC=CC=C1)N1CCN(CC1)C1=CC=CC2=C1OCCO2","InChI":"InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1","InChIKey":"NRPQELCNMADTOZ-OAQYLSRUSA-N","Average Mass":483.572,"Monoisotopic Mass":483.22704}
{"CAS":"478-99-9","Substance Name":"Lysergic acid monoethylamide","IUPAC Name":"N-Ethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C18H21N3O","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NCC","InChI":"InChI=1S/C18H21N3O/c1-3-19-18(22)12-7-14-13-5-4-6-15-17(13)11(9-20-15)8-16(14)21(2)10-12/h4-7,9,12,16,20H,3,8,10H2,1-2H3,(H,19,22)/t12-,16-/m1/s1","InChIKey":"VEBWTGYUIBTVNR-MLGOLLRUSA-N","Average Mass":295.386,"Monoisotopic Mass":295.16846}
{"CAS":"71204-89-2","Substance Name":"Calcitroic acid","IUPAC Name":"(3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoic acid (non-preferred name)","Molecular Formula":"C23H34O4","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O","InChI":"InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1","InChIKey":"MBLYZRMZFUWLOZ-ZTIKAOTBSA-N","Average Mass":374.521,"Monoisotopic Mass":374.24571}
{"CAS":"NOCAS_1045993","Substance Name":"Hericenones"}
{"CAS":"3010-96-6","Substance Name":"2,2,4,4-Tetramethylcyclobutane-1,3-diol","IUPAC Name":"2,2,4,4-Tetramethylcyclobutane-1,3-diol","Molecular Formula":"C8H16O2","SMILES":"CC1(C)C(O)C(C)(C)C1O","InChI":"InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3","InChIKey":"FQXGHZNSUOHCLO-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"499-75-2","Substance Name":"Isopropyl-o-cresol","IUPAC Name":"2-Methyl-5-(propan-2-yl)phenol","Molecular Formula":"C10H14O","SMILES":"CC(C)C1=CC=C(C)C(O)=C1","InChI":"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3","InChIKey":"RECUKUPTGUEGMW-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"7683-64-9","Substance Name":"Squalene","IUPAC Name":"2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene","Molecular Formula":"C30H50","SMILES":"CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C","InChI":"InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3","InChIKey":"YYGNTYWPHWGJRM-UHFFFAOYSA-N","Average Mass":410.73,"Monoisotopic Mass":410.39125}
{"CAS":"100-85-6","Substance Name":"Benzyltrimethylammonium hydroxide","IUPAC Name":"N,N,N-Trimethyl(phenyl)methanaminium hydroxide","Molecular Formula":"C10H17NO","SMILES":"[OH-].C[N+](C)(C)CC1=CC=CC=C1","InChI":"InChI=1S/C10H16N.H2O/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H2/q+1;/p-1","InChIKey":"NDKBVBUGCNGSJJ-UHFFFAOYSA-M","Average Mass":167.252,"Monoisotopic Mass":167.13101}
{"CAS":"555-16-8","Substance Name":"4-Nitrobenzaldehyde","IUPAC Name":"4-Nitrobenzaldehyde","Molecular Formula":"C7H5NO3","SMILES":"[O-][N+](=O)C1=CC=C(C=O)C=C1","InChI":"InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H","InChIKey":"BXRFQSNOROATLV-UHFFFAOYSA-N","Average Mass":151.121,"Monoisotopic Mass":151.02694}
{"CAS":"50-11-3","Substance Name":"Metharbital","IUPAC Name":"5,5-Diethyl-1-methyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C9H14N2O3","SMILES":"CCC1(CC)C(=O)NC(=O)N(C)C1=O","InChI":"InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)","InChIKey":"FWJKNZONDWOGMI-UHFFFAOYSA-N","Average Mass":198.222,"Monoisotopic Mass":198.10044}
{"CAS":"2244614-14-8","Substance Name":"1-(6-Ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)piperidin-4-amine","Molecular Formula":"C25H32FN5O2","SMILES":"CCC1=CC(F)=C2N=C(N3CCC(CC3)NC3CCOCC3)C(C3=NC(C)=NO3)=C(C)C2=C1","InChI":"InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3","InChIKey":"CQOJHAJWCDJEAT-UHFFFAOYSA-N","Average Mass":453.562,"Monoisotopic Mass":453.254}
{"CAS":"7758-87-4","Substance Name":"Tricalcium phosphate","IUPAC Name":"Calcium phosphate (3/2)","Molecular Formula":"Ca3O8P2","SMILES":"[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6","InChIKey":"QORWJWZARLRLPR-UHFFFAOYSA-H","Average Mass":310.174,"Monoisotopic Mass":309.79461}
{"CAS":"115-37-7","Substance Name":"Thebaine","IUPAC Name":"3,6-Dimethoxy-17-methyl-5alpha-6,7,8,14-tetradehydro-4,5-epoxymorphinan","Molecular Formula":"C19H21NO3","SMILES":"COC1=CC=C2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OC)C=C4","InChI":"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","InChIKey":"FQXXSQDCDRQNQE-VMDGZTHMSA-N","Average Mass":311.381,"Monoisotopic Mass":311.15214}
{"CAS":"195199-95-2","Substance Name":"N,3-Dimethyl-N-[(2R)-4-(4-methyl-1-piperidinyl)-2-butanyl]benzenesulfonamide","Molecular Formula":"C18H30N2O2S","SMILES":"C[C@H](CCN1CCC(C)CC1)N(C)S(=O)(=O)C1=CC(C)=CC=C1","InChI":"InChI=1S/C18H30N2O2S/c1-15-8-11-20(12-9-15)13-10-17(3)19(4)23(21,22)18-7-5-6-16(2)14-18/h5-7,14-15,17H,8-13H2,1-4H3/t17-/m1/s1","InChIKey":"AGVNHDNTFYHZNL-QGZVFWFLSA-N","Average Mass":338.51,"Monoisotopic Mass":338.2028}
{"CAS":"106819-53-8","Substance Name":"Doxacurium chloride","IUPAC Name":"(1R,2S)-6,7,8-Trimethoxy-2-methyl-2-{3-[(4-oxo-4-{3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium-2(1H)-yl]propoxy}butanoyl)oxy]propyl}-1-[(3,4,5-t\nrimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride","Molecular Formula":"C56H78Cl2N2O16","SMILES":"[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=C([C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C3)=CC(OC)=C1OC","InChI":"InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40+,57-,58+;;","InChIKey":"APADFLLAXHIMFU-LGIHQUBZSA-L","Average Mass":1106.14,"Monoisotopic Mass":1104.47284}
{"CAS":"98-92-0","Substance Name":"Niacinamide","IUPAC Name":"Pyridine-3-carboxamide","Molecular Formula":"C6H6N2O","SMILES":"NC(=O)C1=CC=CN=C1","InChI":"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)","InChIKey":"DFPAKSUCGFBDDF-UHFFFAOYSA-N","Average Mass":122.127,"Monoisotopic Mass":122.04801}
{"CAS":"943319-70-8","Substance Name":"Ponatinib","IUPAC Name":"3-[(Imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide","Molecular Formula":"C29H27F3N6O","SMILES":"CN1CCN(CC2=C(C=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2)C(F)(F)F)CC1","InChI":"InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)","InChIKey":"PHXJVRSECIGDHY-UHFFFAOYSA-N","Average Mass":532.571,"Monoisotopic Mass":532.21984}
{"CAS":"14720-21-9","Substance Name":"Gold(3+) trifluoride","IUPAC Name":"Gold(3+) trifluoride","Molecular Formula":"AuF3","SMILES":"[F-].[F-].[F-].[Au+3]","InChI":"InChI=1S/Au.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"NIXONLGLPJQPCW-UHFFFAOYSA-K","Average Mass":253.96178,"Monoisotopic Mass":253.96178}
{"CAS":"51056-18-9","Substance Name":"Protactinocene"}
{"CAS":"98-06-6","Substance Name":"tert-Butylbenzene","IUPAC Name":"tert-Butylbenzene","Molecular Formula":"C10H14","SMILES":"CC(C)(C)C1=CC=CC=C1","InChI":"InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3","InChIKey":"YTZKOQUCBOVLHL-UHFFFAOYSA-N","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"108778-82-1","Substance Name":"Beractant"}
{"CAS":"30748-29-9","Substance Name":"Feprazone","IUPAC Name":"4-(3-Methylbut-2-en-1-yl)-1,2-diphenylpyrazolidine-3,5-dione","Molecular Formula":"C20H20N2O2","SMILES":"CC(C)=CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3","InChIKey":"RBBWCVQDXDFISW-UHFFFAOYSA-N","Average Mass":320.392,"Monoisotopic Mass":320.15248}
{"CAS":"51018-28-1","Substance Name":"(+)-N-Methylpseudoephedrine","Molecular Formula":"C11H17NO","SMILES":"C[C@@H]([C@@H](O)C1=CC=CC=C1)N(C)C","InChI":"InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1","InChIKey":"FMCGSUUBYTWNDP-GXSJLCMTSA-N","Average Mass":179.263,"Monoisotopic Mass":179.13101}
{"CAS":"12001-99-9","Substance Name":"C.I. Pigment Green 18"}
{"CAS":"13465-66-2","Substance Name":"Selenium tetrafluoride","IUPAC Name":"Tetrafluoro-lambda~4~-selane","Molecular Formula":"F4Se","SMILES":"F[Se](F)(F)F","InChI":"InChI=1S/F4Se/c1-5(2,3)4","InChIKey":"PMOBWAXBGUSOPS-UHFFFAOYSA-N","Average Mass":154.965,"Monoisotopic Mass":155.91013}
{"CAS":"69364-63-2","Substance Name":"Polyoxyethylene isohexadecyl ether"}
{"CAS":"12255-48-0","Substance Name":"Yttrium(III) arsenide","Molecular Formula":"AsY","SMILES":"[As]#[Y]","InChI":"InChI=1S/As.Y","InChIKey":"PAEUXJLYHBSEMI-UHFFFAOYSA-N","Average Mass":163.82744,"Monoisotopic Mass":163.82744}
{"CAS":"14698-29-4","Substance Name":"Oxolinic acid","IUPAC Name":"5-Ethyl-8-oxo-5,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid","Molecular Formula":"C13H11NO5","SMILES":"CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12","InChI":"InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)","InChIKey":"KYGZCKSPAKDVKC-UHFFFAOYSA-N","Average Mass":261.233,"Monoisotopic Mass":261.06372}
{"CAS":"120-82-1","Substance Name":"1,2,4-Trichlorobenzene","IUPAC Name":"1,2,4-Trichlorobenzene","Molecular Formula":"C6H3Cl3","SMILES":"ClC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H","InChIKey":"PBKONEOXTCPAFI-UHFFFAOYSA-N","Average Mass":181.44,"Monoisotopic Mass":179.93003}
{"CAS":"12629-01-5","Substance Name":"Human growth hormone"}
{"CAS":"855-38-9","Substance Name":"Phosphine, tris(4-methoxyphenyl)-","IUPAC Name":"Tris(4-methoxyphenyl)phosphane","Molecular Formula":"C21H21O3P","SMILES":"COC1=CC=C(C=C1)P(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C21H21O3P/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21/h4-15H,1-3H3","InChIKey":"UYUUAUOYLFIRJG-UHFFFAOYSA-N","Average Mass":352.37,"Monoisotopic Mass":352.12283}
{"CAS":"4301-50-2","Substance Name":"Fluenethyl","IUPAC Name":"2-Fluoroethyl ([1,1'-biphenyl]-4-yl)acetate","Molecular Formula":"C16H15FO2","SMILES":"FCCOC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H15FO2/c17-10-11-19-16(18)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-12H2","InChIKey":"XAERLJMOUYEBAB-UHFFFAOYSA-N","Average Mass":258.292,"Monoisotopic Mass":258.10561}
{"CAS":"864445-60-3","Substance Name":"2-(2-Bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one","IUPAC Name":"2-(2-Bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one","Molecular Formula":"C21H22BrNO","SMILES":"CCCCCN1C=C(C(=O)CC2=CC=CC=C2Br)C2=CC=CC=C12","InChI":"InChI=1S/C21H22BrNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3","InChIKey":"CGQRVOHECAULLB-UHFFFAOYSA-N","Average Mass":384.317,"Monoisotopic Mass":383.08848}
{"CAS":"16320-04-0","Substance Name":"Gestrinone","IUPAC Name":"(1R,3aS,3bS,11aS)-11a-Ethyl-1-ethynyl-1-hydroxy-1,2,3,3a,3b,4,5,8,9,11a-decahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C21H24O2","SMILES":"CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1","InChIKey":"BJJXHLWLUDYTGC-ANULTFPQSA-N","Average Mass":308.421,"Monoisotopic Mass":308.17763}
{"CAS":"7803-60-3","Substance Name":"Hypophosphoric acid","IUPAC Name":"Hypodiphosphoric acid","Molecular Formula":"H4O6P2","SMILES":"OP(O)(=O)P(O)(O)=O","InChI":"InChI=1S/H4O6P2/c1-7(2,3)8(4,5)6/h(H2,1,2,3)(H2,4,5,6)","InChIKey":"TVZISJTYELEYPI-UHFFFAOYSA-N","Average Mass":161.974,"Monoisotopic Mass":161.94831}
{"CAS":"156685-94-8","Substance Name":"2-Chloro-1-[(1S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-8-(4-morpholinyl)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethanone","IUPAC Name":"21-Chloro-3alpha-hydroxy-2beta-(morpholin-4-yl)-5alpha-pregnan-20-one","Molecular Formula":"C25H40ClNO3","SMILES":"[H][C@@]12CC[C@H](C(=O)CCl)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1","InChI":"InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/t16-,17-,18-,19-,20+,21-,22-,24-,25-/m0/s1","InChIKey":"NZFNABGZEQPYBX-PMBZPZLSSA-N","Average Mass":438.05,"Monoisotopic Mass":437.26967}
{"CAS":"88124-26-9","Substance Name":"Adosopine","IUPAC Name":"N-(5-Methyl-6,11-dioxo-6,11-dihydro-5H-dibenzo[b,e]azepin-10-yl)acetamide","Molecular Formula":"C17H14N2O3","SMILES":"CN1C2=CC=CC=C2C(=O)C2=C(C=CC=C2NC(C)=O)C1=O","InChI":"InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","InChIKey":"KLSKLNWJEDXFSD-UHFFFAOYSA-N","Average Mass":294.31,"Monoisotopic Mass":294.10044}
{"CAS":"NOCAS_1029619","Substance Name":"(2S,1'S,2'S,3'R)-2-(2'Carboxy-3'-phenylcyclopropyl)glycine","Molecular Formula":"C12H13NO4","SMILES":"[H][C@@]1([C@H](N)C(O)=O)[C@@]([H])(C(O)=O)[C@]1([H])C1=CC=CC=C1","InChI":"InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1","InChIKey":"IFLWVSHRWAIVQF-KATARQTJSA-N","Average Mass":235.239,"Monoisotopic Mass":235.08446}
{"CAS":"163451-81-8","Substance Name":"Teriflunomide","Molecular Formula":"C12H9F3N2O2","SMILES":"C\\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-","InChIKey":"UTNUDOFZCWSZMS-YFHOEESVSA-N","Average Mass":270.211,"Monoisotopic Mass":270.06161}
{"CAS":"155773-59-4","Substance Name":"7-Methoxy-6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy}-3,4-dimethyl-2H-1-benzopyran-2-one","IUPAC Name":"7-Methoxy-6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy}-3,4-dimethyl-2H-1-benzopyran-2-one","Molecular Formula":"C26H32N2O5","SMILES":"COC1=CC=CC=C1N1CCN(CCCOC2=C(OC)C=C3OC(=O)C(C)=C(C)C3=C2)CC1","InChI":"InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3","InChIKey":"FQELZLMTAPJJOL-UHFFFAOYSA-N","Average Mass":452.551,"Monoisotopic Mass":452.23112}
{"CAS":"9007-43-6","Substance Name":"Cytochrome C"}
{"CAS":"919797-19-6","Substance Name":"4-Iodo-2,5-dimethoxy-N-[(2-methoxyphenyl)methyl]benzeneethanamine","IUPAC Name":"2-(4-Iodo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C18H22INO3","SMILES":"COC1=CC=CC=C1CNCCC1=CC(OC)=C(I)C=C1OC","InChI":"InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3","InChIKey":"ZFUOLNAKPBFDIJ-UHFFFAOYSA-N","Average Mass":427.282,"Monoisotopic Mass":427.06444}
{"CAS":"55366-56-8","Substance Name":"Hibifolin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C21H18O14","SMILES":"O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O","InChI":"InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1","InChIKey":"KHVMAMXQPVHXTJ-ORYXKJSJSA-N","Average Mass":494.361,"Monoisotopic Mass":494.06966}
{"CAS":"103844-77-5","Substance Name":"Necopidem","IUPAC Name":"N-{[2-(4-Ethylphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N,3-dimethylbutanamide","Molecular Formula":"C23H29N3O","SMILES":"CCC1=CC=C(C=C1)C1=C(CN(C)C(=O)CC(C)C)N2C=C(C)C=CC2=N1","InChI":"InChI=1S/C23H29N3O/c1-6-18-8-10-19(11-9-18)23-20(15-25(5)22(27)13-16(2)3)26-14-17(4)7-12-21(26)24-23/h7-12,14,16H,6,13,15H2,1-5H3","InChIKey":"YRMLUAGKHYADKJ-UHFFFAOYSA-N","Average Mass":363.505,"Monoisotopic Mass":363.23106}
{"CAS":"8049-11-4","Substance Name":"PUBCHEM_16211762","Molecular Formula":"AlCuZn","SMILES":"[Al].[Cu].[Zn]","InChI":"InChI=1S/Al.Cu.Zn","InChIKey":"MUBKMWFYVHYZAI-UHFFFAOYSA-N","Average Mass":155.91,"Monoisotopic Mass":153.84028}
{"CAS":"31329-57-4","Substance Name":"Nafronyl","IUPAC Name":"2-(Diethylamino)ethyl 2-[(naphthalen-1-yl)methyl]-3-(oxolan-2-yl)propanoate","Molecular Formula":"C24H33NO3","SMILES":"CCN(CC)CCOC(=O)C(CC1CCCO1)CC1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3","InChIKey":"KBAFPSLPKGSANY-UHFFFAOYSA-N","Average Mass":383.532,"Monoisotopic Mass":383.24604}
{"CAS":"14221-06-8","Substance Name":"Dimolybdenum tetraacetate","IUPAC Name":"Molybdenum(2+) acetate (1/2)","Molecular Formula":"C8H12Mo2O8","SMILES":"C\\C([O-])=[O]\\[Mo++](\\[O]=C(\\C)[O-])[Mo++](\\[O]=C(\\C)[O-])\\[O]=C(\\C)[O-]","InChI":"InChI=1S/4C2H4O2.2Mo/c4*1-2(3)4;;/h4*1H3,(H,3,4);;/q;;;;2*+2/p-4","InChIKey":"DOOLFANBWPPEGQ-UHFFFAOYSA-J","Average Mass":428.08,"Monoisotopic Mass":431.86403}
{"CAS":"NOCAS_1028620","Substance Name":"1,2-Dithiacyclobutane","Molecular Formula":"C2H4S2","SMILES":"C1CSS1","InChI":"InChI=1S/C2H4S2/c1-2-4-3-1/h1-2H2","InChIKey":"UPNNXUSUOSTIIM-UHFFFAOYSA-N","Average Mass":92.17,"Monoisotopic Mass":91.97544}
{"CAS":"178948-66-8","Substance Name":"Aminoshikimic acid","IUPAC Name":"(3R,4S,5R)-5-Amino-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid","Molecular Formula":"C7H11NO4","SMILES":"N[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1","InChIKey":"GSAKPGCLECHWSP-PBXRRBTRSA-N","Average Mass":173.168,"Monoisotopic Mass":173.06881}
{"CAS":"567-03-3","Substance Name":"Tetrahydrodeoxycorticosterone","IUPAC Name":"3alpha,21-Dihydroxy-5beta-pregnan-20-one","Molecular Formula":"C21H34O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO","InChI":"InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20+,21+/m1/s1","InChIKey":"CYKYBWRSLLXBOW-DATPGIFZSA-N","Average Mass":334.5,"Monoisotopic Mass":334.25079}
{"CAS":"6218-29-7","Substance Name":"9,10-Dehydro-19-nortestosterone","IUPAC Name":"17beta-Hydroxyestra-4,9-dien-3-one","Molecular Formula":"C18H24O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-17,20H,2-9H2,1H3/t15-,16+,17+,18+/m1/s1","InChIKey":"PUQSDJZESAQGQS-OWSLCNJRSA-N","Average Mass":272.388,"Monoisotopic Mass":272.17763}
{"CAS":"56092-81-0","Substance Name":"Ionomycin","IUPAC Name":"(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-Trihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl[2,2'-bioxolan]-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic a\ncid","Molecular Formula":"C41H72O9","SMILES":"[H][C@@]1(CC[C@](C)(O1)[C@@H](C)O)[C@]1(C)CC[C@@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\\C=C\\C[C@@H](C)C[C@@H](C)C(\\O)=C\\C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)CCC(O)=O)O1","InChI":"InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1","InChIKey":"PGHMRUGBZOYCAA-ADZNBVRBSA-N","Average Mass":709.018,"Monoisotopic Mass":708.51763}
{"CAS":"152175-68-3","Substance Name":"Uroguanylin","IUPAC Name":"L-Glutaminyl-L-alpha-glutamyl-L-alpha-aspartyl-L-cysteinyl-L-alpha-glutamyl-L-leucyl-L-cysteinyl-L-isoleucyl-L-asparaginyl-L-valyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteine","Molecular Formula":"C61H101N17O25S4","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CS)C(O)=O","InChI":"InChI=1S/C61H101N17O25S4/c1-9-26(6)46(60(101)72-33(17-40(64)81)54(95)76-45(25(4)5)59(100)66-27(7)48(89)73-36(21-105)57(98)78-47(28(8)79)58(99)65-19-41(82)67-38(23-107)61(102)103)77-56(97)37(22-106)75-52(93)32(16-24(2)3)70-51(92)31(12-15-43(85)86)69-55(96)35(20-104)74-53(94)34(18-44(87)88)71-50(91)30(11-14-42(83)84)68-49(90)29(62)10-13-39(63)80/h24-38,45-47,79,104-107H,9-23,62H2,1-8H3,(H2,63,80)(H2,64,81)(H,65,99)(H,66,100)(H,67,82)(H,68,90)(H,69,96)(H,70,92)(H,71,91)(H,72,101)(H,73,89)(H,74,94)(H,75,93)(H,76,95)(H,77,97)(H,78,98)(H,83,84)(H,85,86)(H,87,88)(H,102,103)/t26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,45-,46-,47-/m0/s1","InChIKey":"SJMPVWVIVWEWJK-AXEIBBKLSA-N","Average Mass":1600.81,"Monoisotopic Mass":1599.60374}
{"CAS":"9061-30-7","Substance Name":"Cellodextrin"}
{"CAS":"1225622-14-9","Substance Name":"4-Ethylmethcathinone","Molecular Formula":"C12H17NO","SMILES":"CCC1=CC=C(C=C1)C(=O)C(C)NC","InChI":"InChI=1/C12H17NO/c1-4-10-5-7-11(8-6-10)12(14)9(2)13-3/h5-9,13H,4H2,1-3H3","InChIKey":"FUYPDKFWOHBUFT-UHFFFAOYNA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"192939-46-1","Substance Name":"Ximelagatran","IUPAC Name":"Ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N'-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}glycinate","Molecular Formula":"C24H35N5O5","SMILES":"CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\\N)=N\\O","InChI":"InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1","InChIKey":"ZXIBCJHYVWYIKI-PZJWPPBQSA-N","Average Mass":473.574,"Monoisotopic Mass":473.26382}
{"CAS":"20590-32-3","Substance Name":"Mead acid","IUPAC Name":"(5Z,8Z,11Z)-Icosa-5,8,11-trienoic acid","Molecular Formula":"C20H34O2","SMILES":"CCCCCCCC\\C=C/C\\C=C/C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-","InChIKey":"UNSRRHDPHVZAHH-YOILPLPUSA-N","Average Mass":306.49,"Monoisotopic Mass":306.25588}
{"CAS":"182069-13-2","Substance Name":"Etiprednol","IUPAC Name":"Ethyl 11beta,17alpha-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate","Molecular Formula":"C22H30O5","SMILES":"CCOC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C","InChI":"InChI=1S/C22H30O5/c1-4-27-19(25)22(26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)18(15)17(24)12-21(16,22)3/h7,9,11,15-18,24,26H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,20-,21-,22-/m0/s1","InChIKey":"JTXYEERBIZXLJC-DCJXKKNWSA-N","Average Mass":374.477,"Monoisotopic Mass":374.20932}
{"CAS":"293-59-4","Substance Name":"(2Z,4Z,6Z,8Z)-Oxonine","IUPAC Name":"(2Z,4Z,6Z,8Z)-Oxonine","Molecular Formula":"C8H8O","SMILES":"O1\\C=C/C=C\\C=C/C=C\\1","InChI":"InChI=1S/C8H8O/c1-2-4-6-8-9-7-5-3-1/h1-8H/b3-1-,4-2-,7-5-,8-6-","InChIKey":"JGTULGMLMBMIOP-KZPCVFJPSA-N","Average Mass":120.151,"Monoisotopic Mass":120.05751}
{"CAS":"2430-49-1","Substance Name":"5-Ethenyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione","IUPAC Name":"5-Ethenyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C11H16N2O3","SMILES":"CCCC(C)C1(C=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)","InChIKey":"KGKJZEKQJQQOTD-UHFFFAOYSA-N","Average Mass":224.26,"Monoisotopic Mass":224.11609}
{"CAS":"55268-75-2","Substance Name":"Cefuroxime","IUPAC Name":"(6R,7R)-3-[(Carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H16N4O8S","SMILES":"CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1","InChI":"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1","InChIKey":"JFPVXVDWJQMJEE-IZRZKJBUSA-N","Average Mass":424.38,"Monoisotopic Mass":424.06889}
{"CAS":"176894-09-0","Substance Name":"Omiloxetine","IUPAC Name":"2-[(3R,4S)-3-{[(2H-1,3-Benzodioxol-5-yl)oxy]methyl}-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethan-1-one","Molecular Formula":"C27H25F2NO4","SMILES":"FC1=CC=C(C=C1)[C@H]1CCN(CC(=O)C2=CC=C(F)C=C2)C[C@@H]1COC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1","InChIKey":"FAHGZANUNVVDFL-HYBUGGRVSA-N","Average Mass":465.497,"Monoisotopic Mass":465.17516}
{"CAS":"628-63-7","Substance Name":"Pentyl acetate","IUPAC Name":"Pentyl acetate","Molecular Formula":"C7H14O2","SMILES":"CCCCCOC(C)=O","InChI":"InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3","InChIKey":"PGMYKACGEOXYJE-UHFFFAOYSA-N","Average Mass":130.187,"Monoisotopic Mass":130.09938}
{"CAS":"13455-01-1","Substance Name":"Phosphorous triiodide","IUPAC Name":"Phosphorous triiodide","Molecular Formula":"I3P","SMILES":"IP(I)I","InChI":"InChI=1S/I3P/c1-4(2)3","InChIKey":"PZHNNJXWQYFUTD-UHFFFAOYSA-N","Average Mass":411.68717,"Monoisotopic Mass":411.68717}
{"CAS":"3614-47-9","Substance Name":"Hydracarbazine [INN:DCF]","IUPAC Name":"6-Hydrazinylpyridazine-3-carboxamide","Molecular Formula":"C5H7N5O","SMILES":"NNC1=NN=C(C=C1)C(N)=O","InChI":"InChI=1S/C5H7N5O/c6-5(11)3-1-2-4(8-7)10-9-3/h1-2H,7H2,(H2,6,11)(H,8,10)","InChIKey":"WRYZEGZNBYOMLE-UHFFFAOYSA-N","Average Mass":153.145,"Monoisotopic Mass":153.06506}
{"CAS":"968-63-8","Substance Name":"Butinoline","IUPAC Name":"1,1-Diphenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol","Molecular Formula":"C20H21NO","SMILES":"OC(C#CCN1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H21NO/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1-6,10-13,22H,7-8,15-17H2","InChIKey":"LWPXJPFOEPMIRG-UHFFFAOYSA-N","Average Mass":291.394,"Monoisotopic Mass":291.16231}
{"CAS":"37281-23-5","Substance Name":"Plutonocene"}
{"CAS":"79-08-3","Substance Name":"Bromoacetic acid","IUPAC Name":"Bromoacetic acid","Molecular Formula":"C2H3BrO2","SMILES":"OC(=O)CBr","InChI":"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)","InChIKey":"KDPAWGWELVVRCH-UHFFFAOYSA-N","Average Mass":138.948,"Monoisotopic Mass":137.93164}
{"CAS":"173485-70-6","Substance Name":"Penostatin A","Molecular Formula":"C22H32O3","SMILES":"[H][C@@]12C[C@@H](O)CC1=CC(=O)[C@]1([H])O[C@@H](\\C=C\\CCCCCCC)C(C)=C[C@@]21[H]","InChI":"InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-10-21-15(2)11-19-18-14-17(23)12-16(18)13-20(24)22(19)25-21/h9-11,13,17-19,21-23H,3-8,12,14H2,1-2H3/b10-9+/t17-,18+,19-,21-,22+/m0/s1","InChIKey":"ONCGMAFAIBLDNP-GYGBFYAFSA-N","Average Mass":344.495,"Monoisotopic Mass":344.23514}
{"CAS":"7031-93-8","Substance Name":"1-Hydroxy-2,2,6,6-tetramethylpiperidine","IUPAC Name":"2,2,6,6-Tetramethylpiperidin-1-ol","Molecular Formula":"C9H19NO","SMILES":"CC1(C)CCCC(C)(C)N1O","InChI":"InChI=1S/C9H19NO/c1-8(2)6-5-7-9(3,4)10(8)11/h11H,5-7H2,1-4H3","InChIKey":"VUZNLSBZRVZGIK-UHFFFAOYSA-N","Average Mass":157.257,"Monoisotopic Mass":157.14666}
{"CAS":"56317-21-6","Substance Name":"Veraphenol","IUPAC Name":"5-(6-Hydroxy-1-benzofuran-2-yl)benzene-1,3-diol","Molecular Formula":"C14H10O4","SMILES":"OC1=CC2=C(C=C(O2)C2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H","InChIKey":"LHPRYOJTASOZGJ-UHFFFAOYSA-N","Average Mass":242.23,"Monoisotopic Mass":242.05791}
{"CAS":"74698-48-9","Substance Name":"1-(1,3-Benzodioxol-5-yl)-N-methoxypropan-2-amine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-methoxypropan-2-amine","Molecular Formula":"C11H15NO3","SMILES":"CONC(C)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C11H15NO3/c1-8(12-13-2)5-9-3-4-10-11(6-9)15-7-14-10/h3-4,6,8,12H,5,7H2,1-2H3","InChIKey":"MTIKJUJMCMDSGM-UHFFFAOYSA-N","Average Mass":209.245,"Monoisotopic Mass":209.10519}
{"CAS":"37231-28-0","Substance Name":"Melittin","IUPAC Name":"Glycylisoleucylglycylalanylvalylleucyllysylvalylleucylthreonylthreonylglycylleucylprolylalanylleucylisoleucylseryltryptophylisoleucyllysylarginyllysylarginylglutaminylglutamamide","Molecular Formula":"C131H229N39O31","SMILES":"[H]OCC(N([H])C(=O)C(N([H])C(=O)C(CC(C)C)N([H])C(=O)C(C)N([H])C(=O)C1CCCN1C(=O)C(CC(C)C)N([H])C(=O)CN([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(CC(C)C)N([H])C(=O)C(N([H])C(=O)C(CCCCN([H])[H])N([H])C(=O)C(CC(C)C)N([H])C(=O)C(N([H])C(=O)C(C)N([H])C(=O)CN([H])C(=O)C(N([H])C(=O)CN([H])[H])C(C)CC)C(C)C)C(C)C)C(C)O[H])C(C)O[H])C(C)CC)C(=O)N([H])C(CC1=CN([H])C2=C1C=CC=C2)C(=O)N([H])C(C(C)CC)C(=O)N([H])C(CCCCN([H])[H])C(=O)N([H])C(CCCN([H])C(=N[H])N([H])[H])C(=O)N([H])C(CCCCN([H])[H])C(=O)N([H])C(CCCN([H])C(=N[H])N([H])[H])C(=O)N([H])C(CCC(=O)N([H])[H])C(=O)N([H])C(CCC(=O)N([H])[H])C(=O)N([H])[H]","InChI":"InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)","InChIKey":"VDXZNPDIRNWWCW-UHFFFAOYSA-N","Average Mass":2846.515,"Monoisotopic Mass":2844.75417}
{"CAS":"542-55-2","Substance Name":"Formic acid, 2-methylpropyl ester","IUPAC Name":"2-Methylpropyl formate","Molecular Formula":"C5H10O2","SMILES":"CC(C)COC=O","InChI":"InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3","InChIKey":"AVMSWPWPYJVYKY-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"5571-84-6","Substance Name":"Potassium nitrazepate","IUPAC Name":"Potassium 7-nitro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate","Molecular Formula":"C16H10KN3O5","SMILES":"[K+].[O-]C(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(=C2)N(=O)=O","InChI":"InChI=1/C16H11N3O5.K/c20-15-14(16(21)22)18-13(9-4-2-1-3-5-9)11-8-10(19(23)24)6-7-12(11)17-15;/h1-8,14H,(H,17,20)(H,21,22);/q;+1/p-1","InChIKey":"LRJCOMWQVVMARP-UHFFFAOYSA-M","Average Mass":363.37,"Monoisotopic Mass":363.02575}
{"CAS":"477-30-5","Substance Name":"Colcemid","IUPAC Name":"(7S)-1,2,3,10-Tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one","Molecular Formula":"C21H25NO5","SMILES":"CN[C@H]1CCC2=C(C(OC)=C(OC)C(OC)=C2)C2=CC=C(OC)C(=O)C=C12","InChI":"InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1","InChIKey":"NNJPGOLRFBJNIW-HNNXBMFYSA-N","Average Mass":371.433,"Monoisotopic Mass":371.17327}
{"CAS":"84057-96-5","Substance Name":"Flusoxolol","IUPAC Name":"(2S)-1-(4-{2-[2-(4-Fluorophenyl)ethoxy]ethoxy}phenoxy)-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C22H30FNO4","SMILES":"CC(C)NC[C@H](O)COC1=CC=C(OCCOCCC2=CC=C(F)C=C2)C=C1","InChI":"InChI=1S/C22H30FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18/h3-10,17,20,24-25H,11-16H2,1-2H3/t20-/m0/s1","InChIKey":"CYCXZGUVPDRYLG-FQEVSTJZSA-N","Average Mass":391.483,"Monoisotopic Mass":391.21589}
{"CAS":"NOCAS_1030352","Substance Name":"Methade","Molecular Formula":"C21H29N","SMILES":"CCCC(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C21H29N/c1-5-16-21(17-18(2)22(3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,5,16-17H2,1-4H3","InChIKey":"MCFVCWVAZLRHPN-UHFFFAOYNA-N","Average Mass":295.47,"Monoisotopic Mass":295.23}
{"CAS":"NOCAS_1029764","Substance Name":"2-[5-Carboxy-4-(2-carboxy-4,5-dihydroxyphenyl)-2-hydroxyphenyl]-3,4,5-trihydroxybenzoic acid","Molecular Formula":"C21H14O12","SMILES":"OC(=O)C1=CC(O)=C(O)C=C1C1=C(C=C(C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(O)=O)C(O)=O","InChI":"InChI=1S/C21H14O12/c22-12-2-6(7-3-13(23)14(24)4-9(7)20(30)31)8(19(28)29)1-10(12)16-11(21(32)33)5-15(25)17(26)18(16)27/h1-5,22-27H,(H,28,29)(H,30,31)(H,32,33)","InChIKey":"GAGOUOWDSKMVKE-UHFFFAOYSA-N","Average Mass":458.331,"Monoisotopic Mass":458.04853}
{"CAS":"79769-56-5","Substance Name":"1H,7H-Pyrazolo[1,2-a]pyrazole-1,7-dione","IUPAC Name":"1H,7H-Pyrazolo[1,2-a]pyrazole-1,7-dione","Molecular Formula":"C6H4N2O2","SMILES":"O=C1C=CN2C=CC(=O)N12","InChI":"InChI=1S/C6H4N2O2/c9-5-1-3-7-4-2-6(10)8(5)7/h1-4H","InChIKey":"DOYVLWSSQKOKHQ-UHFFFAOYSA-N","Average Mass":136.11,"Monoisotopic Mass":136.02728}
{"CAS":"12144-05-7","Substance Name":"Carbon oxide (CO3)"}
{"CAS":"1263285-59-1","Substance Name":"(6S)-3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one","IUPAC Name":"(6S)-3,5,6-Trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one","Molecular Formula":"C21H30O5","SMILES":"CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@@](O)(CC=C(C)C)C1=O","InChI":"InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m0/s1","InChIKey":"VMSLCPKYRPDHLN-NRFANRHFSA-N","Average Mass":362.466,"Monoisotopic Mass":362.20932}
{"CAS":"879-98-1","Substance Name":"5-Guaiacolsulfonic acid","IUPAC Name":"3-Hydroxy-4-methoxybenzene-1-sulfonic acid","Molecular Formula":"C7H8O5S","SMILES":"COC1=CC=C(C=C1O)S(O)(=O)=O","InChI":"InChI=1S/C7H8O5S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4,8H,1H3,(H,9,10,11)","InChIKey":"PFXZMBNHLUZPPW-UHFFFAOYSA-N","Average Mass":204.2,"Monoisotopic Mass":204.00924}
{"CAS":"554-73-4","Substance Name":"Sodium 4-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate","IUPAC Name":"Sodium 4-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate","Molecular Formula":"C18H14N3NaO3S","SMILES":"[Na+].[O-]S(=O)(=O)C1=CC=C(C=C1)N=NC1=CC=C(NC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1","InChIKey":"MLVYOYVMOZFHIU-UHFFFAOYSA-M","Average Mass":375.38,"Monoisotopic Mass":375.06536}
{"CAS":"34414-83-0","Substance Name":"L-Ornithine, 2-oxopentanedioate (1:x)"}
{"CAS":"157-03-9","Substance Name":"Diazooxonorleucine","Molecular Formula":"C6H9N3O3","SMILES":"N[C@@H](CCC(=O)C=[N+]=[N-])C(O)=O","InChI":"InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1","InChIKey":"YCWQAMGASJSUIP-YFKPBYRVSA-N","Average Mass":171.156,"Monoisotopic Mass":171.06439}
{"CAS":"13327-32-7","Substance Name":"Beryllium hydroxide (Be(OH)​2)","IUPAC Name":"Beryllium dihydroxide","Molecular Formula":"BeH2O2","SMILES":"O[Be]O","InChI":"InChI=1S/Be.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"WPJWIROQQFWMMK-UHFFFAOYSA-L","Average Mass":43.026,"Monoisotopic Mass":43.01766}
{"CAS":"42553-65-1","Substance Name":"Crocin","IUPAC Name":"Bis{(2S,3R,4S,5S,6R)[3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]} (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-\nheptaenedioate (non-preferred name)","Molecular Formula":"C44H64O24","SMILES":"C\\C(\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1","InChIKey":"SEBIKDIMAPSUBY-RTJKDTQDSA-N","Average Mass":976.972,"Monoisotopic Mass":976.37875}
{"CAS":"2140269-95-8","Substance Name":"(1S,3aS,3bR,9aR,9bS,11aS)‐9a,11a‐Dimethyl‐7‐oxo‐ 1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH‐ cyclopenta[a]phenanthren‐1‐yl (2S)‐1‐(5‐ sulfamoylpyridine‐2‐carbonyl)pyrrolidine‐2‐ carboxylate","Molecular Formula":"C30H39N3O6S","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)C1=CC=C(C=N1)S(N)(=O)=O","InChI":"InChI=1S/C30H39N3O6S/c1-29-13-11-19(34)16-18(29)5-7-21-22-8-10-26(30(22,2)14-12-23(21)29)39-28(36)25-4-3-15-33(25)27(35)24-9-6-20(17-32-24)40(31,37)38/h6,9,16-17,21-23,25-26H,3-5,7-8,10-15H2,1-2H3,(H2,31,37,38)/t21-,22-,23-,25-,26-,29-,30-/m0/s1","InChIKey":"CYIIXLHIAANHDT-SFEKBMPBSA-N","Average Mass":569.72,"Monoisotopic Mass":569.25596}
{"CAS":"69-72-7","Substance Name":"Salicylic acid","IUPAC Name":"2-Hydroxybenzoic acid","Molecular Formula":"C7H6O3","SMILES":"OC(=O)C1=C(O)C=CC=C1","InChI":"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","InChIKey":"YGSDEFSMJLZEOE-UHFFFAOYSA-N","Average Mass":138.122,"Monoisotopic Mass":138.03169}
{"CAS":"445-29-4","Substance Name":"Benzoic acid, 2-fluoro-","IUPAC Name":"2-Fluorobenzoic acid","Molecular Formula":"C7H5FO2","SMILES":"OC(=O)C1=CC=CC=C1F","InChI":"InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","InChIKey":"NSTREUWFTAOOKS-UHFFFAOYSA-N","Average Mass":140.113,"Monoisotopic Mass":140.02736}
{"CAS":"91-75-8","Substance Name":"Antazoline","IUPAC Name":"N-Benzyl-N-[(4,5-dihydro-1H-imidazol-2-yl)methyl]aniline","Molecular Formula":"C17H19N3","SMILES":"C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1","InChI":"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","InChIKey":"REYFJDPCWQRWAA-UHFFFAOYSA-N","Average Mass":265.36,"Monoisotopic Mass":265.1579}
{"CAS":"473-67-6","Substance Name":"Verbenol","IUPAC Name":"4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol","Molecular Formula":"C10H16O","SMILES":"CC1=CC(O)C2CC1C2(C)C","InChI":"InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3","InChIKey":"WONIGEXYPVIKFS-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"11129-31-0","Substance Name":"Gadolinium oxide (2/3)","IUPAC Name":"Gadolinium oxide (2/3)","Molecular Formula":"Gd2O3","SMILES":"[O--].[O--].[O--].[Gd+3].[Gd+3]","InChI":"InChI=1S/2Gd.3O/q2*+3;3*-2","InChIKey":"CMIHHWBVHJVIGI-UHFFFAOYSA-N","Average Mass":362.5,"Monoisotopic Mass":363.83296}
{"CAS":"82258-36-4","Substance Name":"Ethyl 2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate","IUPAC Name":"Ethyl 2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate","Molecular Formula":"C17H23ClO4","SMILES":"CCOC(=O)C1(CCCCCCOC2=CC=C(Cl)C=C2)CO1","InChI":"InChI=1/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3","InChIKey":"DZLOHEOHWICNIL-UHFFFAOYSA-N","Average Mass":326.82,"Monoisotopic Mass":326.12849}
{"CAS":"592-13-2","Substance Name":"2,5-Dimethylhexane","IUPAC Name":"2,5-Dimethylhexane","Molecular Formula":"C8H18","SMILES":"CC(C)CCC(C)C","InChI":"InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3","InChIKey":"UWNADWZGEHDQAB-UHFFFAOYSA-N","Average Mass":114.232,"Monoisotopic Mass":114.14085}
{"CAS":"585-88-6","Substance Name":"4-O-alpha-D-Glucopyranosyl-D-glucitol","IUPAC Name":"4-O-alpha-D-Glucopyranosyl-D-glucitol","Molecular Formula":"C12H24O11","SMILES":"[H][C@@](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)CO","InChI":"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1","InChIKey":"VQHSOMBJVWLPSR-WUJBLJFYSA-N","Average Mass":344.313,"Monoisotopic Mass":344.13186}
{"CAS":"270-82-6","Substance Name":"Benzo(c)thiophene","IUPAC Name":"2-Benzothiophene","Molecular Formula":"C8H6S","SMILES":"S1C=C2C=CC=CC2=C1","InChI":"InChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H","InChIKey":"LYTMVABTDYMBQK-UHFFFAOYSA-N","Average Mass":134.2,"Monoisotopic Mass":134.01902}
{"CAS":"112-72-1","Substance Name":"1-Tetradecanol","IUPAC Name":"Tetradecan-1-ol","Molecular Formula":"C14H30O","SMILES":"CCCCCCCCCCCCCCO","InChI":"InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3","InChIKey":"HLZKNKRTKFSKGZ-UHFFFAOYSA-N","Average Mass":214.393,"Monoisotopic Mass":214.22967}
{"CAS":"1516-08-1","Substance Name":"(~2~H_5_)Ethan(~2~H)ol","IUPAC Name":"(~2~H_5_)Ethan(~2~H)ol","Molecular Formula":"C2D6O","SMILES":"[2H]OC([2H])([2H])C([2H])([2H])[2H]","InChI":"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1D3,2D2,3D","InChIKey":"LFQSCWFLJHTTHZ-LIDOUZCJSA-N","Average Mass":52.106,"Monoisotopic Mass":52.07952}
{"CAS":"924416-43-3","Substance Name":"AdipoRon"}
{"CAS":"108-87-2","Substance Name":"Methylcyclohexane","IUPAC Name":"Methylcyclohexane","Molecular Formula":"C7H14","SMILES":"CC1CCCCC1","InChI":"InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3","InChIKey":"UAEPNZWRGJTJPN-UHFFFAOYSA-N","Average Mass":98.189,"Monoisotopic Mass":98.10955}
{"CAS":"646533-88-2","Substance Name":"Perfluoropentacene","IUPAC Name":"Tetradecafluoropentacene","Molecular Formula":"C22F14","SMILES":"FC1=C(F)C2=C(F)C3=C(F)C4=C(C(F)=C5C(F)=C(F)C(F)=C(F)C5=C4F)C(F)=C3C(F)=C2C(F)=C1F","InChI":"InChI=1S/C22F14/c23-9-1-2(12(26)6-5(11(1)25)15(29)19(33)20(34)16(6)30)10(24)4-3(9)13(27)7-8(14(4)28)18(32)22(36)21(35)17(7)31","InChIKey":"AZVQGIPHTOBHAF-UHFFFAOYSA-N","Average Mass":530.22,"Monoisotopic Mass":529.97764}
{"CAS":"527-17-3","Substance Name":"Duroquinone","IUPAC Name":"2,3,5,6-Tetramethylcyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C10H12O2","SMILES":"CC1=C(C)C(=O)C(C)=C(C)C1=O","InChI":"InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3","InChIKey":"WAMKWBHYPYBEJY-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"5845-26-1","Substance Name":"5-(2-Dimethylaminoethyl)-2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one","IUPAC Name":"5-[2-(Dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one","Molecular Formula":"C19H22N2OS","SMILES":"CN(C)CCN1C2=C(SC(CC1=O)C1=CC=CC=C1)C=CC=C2","InChI":"InChI=1/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3","InChIKey":"QJJXOEFWXSQISU-UHFFFAOYSA-N","Average Mass":326.46,"Monoisotopic Mass":326.14529}
{"CAS":"358-23-6","Substance Name":"Trifluoromethanesulfonic anhydride","Molecular Formula":"C2F6O5S2","SMILES":"FC(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8","InChIKey":"WJKHJLXJJJATHN-UHFFFAOYSA-N","Average Mass":282.13,"Monoisotopic Mass":281.90913}
{"CAS":"51-85-4","Substance Name":"Cystamine","IUPAC Name":"2,2'-Disulfanediyldi(ethan-1-amine)","Molecular Formula":"C4H12N2S2","SMILES":"NCCSSCCN","InChI":"InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2","InChIKey":"APQPRKLAWCIJEK-UHFFFAOYSA-N","Average Mass":152.27,"Monoisotopic Mass":152.04419}
{"CAS":"17068-76-7","Substance Name":"Richterite"}
{"CAS":"768-90-1","Substance Name":"1-bromoadamantane","IUPAC Name":"1-Bromoadamantane","Molecular Formula":"C10H15Br","SMILES":"BrC12CC3CC(CC(C3)C1)C2","InChI":"InChI=1S/C10H15Br/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2","InChIKey":"VQHPRVYDKRESCL-UHFFFAOYSA-N","Average Mass":215.134,"Monoisotopic Mass":214.03571}
{"CAS":"1169-49-9","Substance Name":"Testosterone isobutyrate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl 2-methylpropanoate","Molecular Formula":"C23H34O3","SMILES":"CC(C)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1","InChIKey":"PYHZLMFTKOTWGQ-WAUHAFJUSA-N","Average Mass":358.522,"Monoisotopic Mass":358.25079}
{"CAS":"155-97-5","Substance Name":"Pyridostigmine","IUPAC Name":"3-[(Dimethylcarbamoyl)oxy]-1-methylpyridin-1-ium","Molecular Formula":"C9H13N2O2","SMILES":"CN(C)C(=O)OC1=C[N+](C)=CC=C1","InChI":"InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1","InChIKey":"RVOLLAQWKVFTGE-UHFFFAOYSA-N","Average Mass":181.214,"Monoisotopic Mass":181.09715}
{"CAS":"116861-00-8","Substance Name":"Isamoltan","IUPAC Name":"1-[(Propan-2-yl)amino]-3-[2-(1H-pyrrol-1-yl)phenoxy]propan-2-ol","Molecular Formula":"C16H22N2O2","SMILES":"CC(C)NCC(O)COC1=CC=CC=C1N1C=CC=C1","InChI":"InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3","InChIKey":"XVTVPGKWYHWYAD-UHFFFAOYSA-N","Average Mass":274.364,"Monoisotopic Mass":274.16813}
{"CAS":"54464-57-2","Substance Name":"Isocyclemone E","IUPAC Name":"1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one","Molecular Formula":"C16H26O","SMILES":"CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2","InChI":"InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3","InChIKey":"FVUGZKDGWGKCFE-UHFFFAOYSA-N","Average Mass":234.383,"Monoisotopic Mass":234.19836}
{"CAS":"283-60-3","Substance Name":"Silatrane","IUPAC Name":"2,8,9-Trioxa-5-aza-1-silabicyclo[3.3.3]undecane","Molecular Formula":"C6H13NO3Si","SMILES":"C1CN2CCO[SiH](O1)OCC2","InChI":"InChI=1S/C6H13NO3Si/c1-4-8-11-9-5-2-7(1)3-6-10-11/h11H,1-6H2","InChIKey":"PZRZYNDNPQRQRN-UHFFFAOYSA-N","Average Mass":175.259,"Monoisotopic Mass":175.06647}
{"CAS":"392-56-3","Substance Name":"Hexafluorobenzene","IUPAC Name":"Hexafluorobenzene","Molecular Formula":"C6F6","SMILES":"FC1=C(F)C(F)=C(F)C(F)=C1F","InChI":"InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9","InChIKey":"ZQBFAOFFOQMSGJ-UHFFFAOYSA-N","Average Mass":186.056,"Monoisotopic Mass":185.99042}
{"CAS":"122-18-9","Substance Name":"Benzylhexadecyldimethylammonium chloride","IUPAC Name":"N-Benzyl-N,N-dimethylhexadecan-1-aminium chloride","Molecular Formula":"C25H46ClN","SMILES":"[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1","InChI":"InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1","InChIKey":"SXPWTBGAZSPLHA-UHFFFAOYSA-M","Average Mass":396.1,"Monoisotopic Mass":395.33188}
{"CAS":"848-53-3","Substance Name":"Homochlorcyclizine","IUPAC Name":"1-[(4-Chlorophenyl)(phenyl)methyl]-4-methyl-1,4-diazepane","Molecular Formula":"C19H23ClN2","SMILES":"CN1CCCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3","InChIKey":"WEUCDJCFJHYFRL-UHFFFAOYSA-N","Average Mass":314.86,"Monoisotopic Mass":314.15498}
{"CAS":"158440-71-2","Substance Name":"Irofulven","IUPAC Name":"(6'R)-6'-Hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one","Molecular Formula":"C15H18O3","SMILES":"CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1","InChI":"InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1","InChIKey":"NICJCIQSJJKZAH-AWEZNQCLSA-N","Average Mass":246.306,"Monoisotopic Mass":246.12559}
{"CAS":"125472-02-8","Substance Name":"Mivazerol","IUPAC Name":"2-Hydroxy-3-[(1H-imidazol-5-yl)methyl]benzamide","Molecular Formula":"C11H11N3O2","SMILES":"NC(=O)C1=C(O)C(CC2=CN=CN2)=CC=C1","InChI":"InChI=1S/C11H11N3O2/c12-11(16)9-3-1-2-7(10(9)15)4-8-5-13-6-14-8/h1-3,5-6,15H,4H2,(H2,12,16)(H,13,14)","InChIKey":"RLHGFJMGWQXPBW-UHFFFAOYSA-N","Average Mass":217.228,"Monoisotopic Mass":217.08513}
{"CAS":"12039-07-5","Substance Name":"Titanium(4+) disulfide","IUPAC Name":"Titanium(4+) disulfide","Molecular Formula":"S2Ti","SMILES":"[S--].[S--].[Ti+4]","InChI":"InChI=1S/2S.Ti/q2*-2;+4","InChIKey":"OCDVSJMWGCXRKO-UHFFFAOYSA-N","Average Mass":111.99,"Monoisotopic Mass":111.89208}
{"CAS":"1391497-81-6","Substance Name":"25I-NB34MD","Molecular Formula":"C18H20INO4","SMILES":"COC1=CC(CCNCC2=CC3=C(OCO3)C=C2)=C(OC)C=C1I","InChI":"InChI=1S/C18H20INO4/c1-21-16-9-14(19)17(22-2)8-13(16)5-6-20-10-12-3-4-15-18(7-12)24-11-23-15/h3-4,7-9,20H,5-6,10-11H2,1-2H3","InChIKey":"FWEBGKDUEZRMRQ-UHFFFAOYSA-N","Average Mass":441.265,"Monoisotopic Mass":441.0437}
{"CAS":"36120-88-4","Substance Name":"[2.2.2]Propellane","IUPAC Name":"Tricyclo[2.2.2.0~1,4~]octane","Molecular Formula":"C8H12","SMILES":"C1CC23CCC12CC3","InChI":"InChI=1S/C8H12/c1-2-8-5-3-7(1,8)4-6-8/h1-6H2","InChIKey":"GPMHXZWOEIWUPW-UHFFFAOYSA-N","Average Mass":108.184,"Monoisotopic Mass":108.0939}
{"CAS":"71320-77-9","Substance Name":"Moclobemide","IUPAC Name":"4-Chloro-N-[2-(morpholin-4-yl)ethyl]benzamide","Molecular Formula":"C13H17ClN2O2","SMILES":"ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1","InChI":"InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)","InChIKey":"YHXISWVBGDMDLQ-UHFFFAOYSA-N","Average Mass":268.74,"Monoisotopic Mass":268.09785}
{"CAS":"22331-70-0","Substance Name":"para-Methoxy-N-methylamphetamine","IUPAC Name":"1-(4-Methoxyphenyl)-N-methylpropan-2-amine","Molecular Formula":"C11H17NO","SMILES":"CNC(C)CC1=CC=C(OC)C=C1","InChI":"InChI=1/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3","InChIKey":"UGFMBZYKVQSQFX-UHFFFAOYSA-N","Average Mass":179.263,"Monoisotopic Mass":179.13101}
{"CAS":"12006-40-5","Substance Name":"Zinc arsenide (Zn3As2)"}
{"CAS":"140852-71-7","Substance Name":"Fumiquinazoline B","IUPAC Name":"(1R,4R)-4-{[(2S,9S,9aS)-9-Hydroxy-2-methyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione","Molecular Formula":"C24H23N5O4","SMILES":"[H][C@]12N[C@@H](C)C(=O)N1C1=CC=CC=C1[C@@]2(O)C[C@@]1([H])N2C(=O)C3=C(C=CC=C3)N=C2[C@@H](C)NC1=O","InChI":"InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13+,18-,23+,24+/m1/s1","InChIKey":"DQQCCKFZJNINST-ZRCGILORSA-N","Average Mass":445.479,"Monoisotopic Mass":445.175}
{"CAS":"630-20-6","Substance Name":"1,1,1,2-Tetrachloroethane","IUPAC Name":"1,1,1,2-Tetrachloroethane","Molecular Formula":"C2H2Cl4","SMILES":"ClCC(Cl)(Cl)Cl","InChI":"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2","InChIKey":"QVLAWKAXOMEXPM-UHFFFAOYSA-N","Average Mass":167.84,"Monoisotopic Mass":165.89106}
{"CAS":"25627-37-6","Substance Name":"trans-Dothiepin","IUPAC Name":"(3E)-3-(Dibenzo[b,e]thiepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine","Molecular Formula":"C19H21NS","SMILES":"CN(C)CC\\C=C1/C2=CC=CC=C2CSC2=C1C=CC=C2","InChI":"InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+","InChIKey":"PHTUQLWOUWZIMZ-GZTJUZNOSA-N","Average Mass":295.44,"Monoisotopic Mass":295.13947}
{"CAS":"2061-64-5","Substance Name":"Ergosterol-5,8-peroxide","Molecular Formula":"C28H44O3","SMILES":"[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\\C=C\\[C@H](C)C(C)C","InChI":"InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1","InChIKey":"VXOZCESVZIRHCJ-KGHQQZOUSA-N","Average Mass":428.657,"Monoisotopic Mass":428.32905}
{"CAS":"175698-05-2","Substance Name":"3,3-Diethyl-2-pyrrolidinone","IUPAC Name":"3,3-Diethylpyrrolidin-2-one","Molecular Formula":"C8H15NO","SMILES":"CCC1(CC)CCNC1=O","InChI":"InChI=1S/C8H15NO/c1-3-8(4-2)5-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10)","InChIKey":"WYPUMACPRYGQOM-UHFFFAOYSA-N","Average Mass":141.214,"Monoisotopic Mass":141.11536}
{"CAS":"54083-77-1","Substance Name":"Darmstadtium"}
{"CAS":"22487-36-1","Substance Name":"Deoxyloganic acid","IUPAC Name":"(1S,4aS,7S,7aR)-1-(beta-D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid","Molecular Formula":"C16H24O9","SMILES":"[H][C@]1(C)CC[C@]2([H])C(=CO[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]12[H])C(O)=O","InChI":"InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1","InChIKey":"DSXFHNSGLYXPNG-YDYVGBNJSA-N","Average Mass":360.359,"Monoisotopic Mass":360.14203}
{"CAS":"66376-36-1","Substance Name":"Alendronic Acid","IUPAC Name":"(4-Amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)","Molecular Formula":"C4H13NO7P2","SMILES":"NCCCC(O)(P(O)(O)=O)P(O)(O)=O","InChI":"InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)","InChIKey":"OGSPWJRAVKPPFI-UHFFFAOYSA-N","Average Mass":249.096,"Monoisotopic Mass":249.01673}
{"CAS":"10102-68-8","Substance Name":"Calcium iodide (CaI2)","IUPAC Name":"Calcium diiodide","Molecular Formula":"CaI2","SMILES":"[Ca++].[I-].[I-]","InChI":"InChI=1S/Ca.2HI/h;2*1H/q+2;;/p-2","InChIKey":"UNMYWSMUMWPJLR-UHFFFAOYSA-L","Average Mass":293.887,"Monoisotopic Mass":293.77153}
{"CAS":"65035-34-9","Substance Name":"Lineatin","Molecular Formula":"C10H16O2","SMILES":"[H][C@]12C[C@]3(C)C[C@H](O1)OC(C)(C)[C@]23[H]","InChI":"InChI=1S/C10H16O2/c1-9(2)8-6-4-10(8,3)5-7(11-6)12-9/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1","InChIKey":"SHTFZHTWSLHVEB-BDNRQGISSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"7542-37-2","Substance Name":"Paromomycin","IUPAC Name":"(1R,2R,3S,4R,6S)-4,6-Diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside","Molecular Formula":"C23H45N5O14","SMILES":"NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1","InChIKey":"UOZODPSAJZTQNH-LSWIJEOBSA-N","Average Mass":615.634,"Monoisotopic Mass":615.2963}
{"CAS":"2201-39-0","Substance Name":"Rolicyclidine","IUPAC Name":"1-(1-Phenylcyclohexyl)pyrrolidine","Molecular Formula":"C16H23N","SMILES":"C1CCN(C1)C1(CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2","InChIKey":"FYOWWXMGDATDQY-UHFFFAOYSA-N","Average Mass":229.367,"Monoisotopic Mass":229.18305}
{"CAS":"9013-72-3","Substance Name":"Hemocyanins"}
{"CAS":"39811-34-2","Substance Name":"5-Methyl-2-(propan-2-yl)cyclohexane-1-peroxol","IUPAC Name":"5-Methyl-2-(propan-2-yl)cyclohexane-1-peroxol","Molecular Formula":"C10H20O2","SMILES":"CC(C)C1CCC(C)CC1OO","InChI":"InChI=1/C10H20O2/c1-7(2)9-5-4-8(3)6-10(9)12-11/h7-11H,4-6H2,1-3H3","InChIKey":"OZTWDFWAMMUDHQ-UHFFFAOYSA-N","Average Mass":172.268,"Monoisotopic Mass":172.14633}
{"CAS":"25264-93-1","Substance Name":"Hexene"}
{"CAS":"249921-19-5","Substance Name":"Anamorelin","IUPAC Name":"3-{(2R)-3-[(3R)-3-Benzyl-3-(trimethylhydrazinecarbonyl)piperidin-1-yl]-2-[(2-methylalanyl)amino]-3-oxopropyl}-1H-indole","Molecular Formula":"C31H42N6O3","SMILES":"CN(C)N(C)C(=O)[C@@]1(CC2=CC=CC=C2)CCCN(C1)C(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)C(C)(C)N","InChI":"InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1","InChIKey":"VQPFSIRUEPQQPP-MXBOTTGLSA-N","Average Mass":546.716,"Monoisotopic Mass":546.33184}
{"CAS":"877399-52-5","Substance Name":"Crizotinib","IUPAC Name":"3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine","Molecular Formula":"C21H22Cl2FN5O","SMILES":"C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl","InChI":"InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1","InChIKey":"KTEIFNKAUNYNJU-GFCCVEGCSA-N","Average Mass":450.34,"Monoisotopic Mass":449.11854}
{"CAS":"372163-84-3","Substance Name":"(2S)-1-(7-Ethyl-1H-furo[2,3-g]indazol-1-yl)-2-propanamine","IUPAC Name":"(2S)-1-(7-Ethyl-1H-furo[2,3-g]indazol-1-yl)propan-2-amine","Molecular Formula":"C14H17N3O","SMILES":"CCC1=CC2=C(O1)C=CC1=C2N(C[C@H](C)N)N=C1","InChI":"InChI=1S/C14H17N3O/c1-3-11-6-12-13(18-11)5-4-10-7-16-17(14(10)12)8-9(2)15/h4-7,9H,3,8,15H2,1-2H3/t9-/m0/s1","InChIKey":"QLOOWOVVZLBYHU-VIFPVBQESA-N","Average Mass":243.31,"Monoisotopic Mass":243.13716}
{"CAS":"506-48-9","Substance Name":"Octacosanoic acid","IUPAC Name":"Octacosanoic acid","Molecular Formula":"C28H56O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)","InChIKey":"UTOPWMOLSKOLTQ-UHFFFAOYSA-N","Average Mass":424.754,"Monoisotopic Mass":424.42803}
{"CAS":"7681-53-0","Substance Name":"Sodium phosphinate","IUPAC Name":"Sodium phosphinate","Molecular Formula":"H2NaO2P","SMILES":"[Na+].[H]P([H])([O-])=O","InChI":"InChI=1S/Na.H3O2P/c;1-3-2/h;3H2,(H,1,2)/q+1;/p-1","InChIKey":"SIGUVTURIMRFDD-UHFFFAOYSA-M","Average Mass":87.978,"Monoisotopic Mass":87.96901}
{"CAS":"23672-07-3","Substance Name":"N-{[(2S)-1-Ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-sulfamoylbenzamide","IUPAC Name":"N-{[(2S)-1-Ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-sulfamoylbenzamide","Molecular Formula":"C15H23N3O4S","SMILES":"CCN1CCC[C@H]1CNC(=O)C1=CC(=CC=C1OC)S(N)(=O)=O","InChI":"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1","InChIKey":"BGRJTUBHPOOWDU-NSHDSACASA-N","Average Mass":341.43,"Monoisotopic Mass":341.14093}
{"CAS":"15638-14-9","Substance Name":"(E)-1,1'-(1,2-Ethenediyl)bis(4-methoxybenzene","Molecular Formula":"C16H16O2","SMILES":"COC1=CC=C(\\C=C\\C2=CC=C(OC)C=C2)C=C1","InChI":"InChI=1S/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+","InChIKey":"CAWFCZIEFIQKRV-ONEGZZNKSA-N","Average Mass":240.302,"Monoisotopic Mass":240.11503}
{"CAS":"NOCAS_1015610","Substance Name":"Arfvedsonite"}
{"CAS":"82547-58-8","Substance Name":"Cefteram","IUPAC Name":"(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H17N9O5S2","SMILES":"CO\\N=C(\\C(=O)N[C@H]1[C@H]2SCC(CN3N=NC(C)=N3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1","InChI":"InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9+/t10-,14-/m1/s1","InChIKey":"XSPUSVIQHBDITA-KXDGEKGBSA-N","Average Mass":479.49,"Monoisotopic Mass":479.07941}
{"CAS":"25041-66-1","Substance Name":"Aurantinidin","IUPAC Name":"3,5,6,7-Tetrahydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium","Molecular Formula":"C15H11O6","SMILES":"OC1=CC=C(C=C1)C1=C(O)C=C2C(O)=C(O)C(O)=CC2=[O+]1","InChI":"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p+1","InChIKey":"VGONRPRFJVEJKB-UHFFFAOYSA-O","Average Mass":287.246,"Monoisotopic Mass":287.05501}
{"CAS":"3093-35-4","Substance Name":"Halcinonide","IUPAC Name":"(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-6b-(Chloroacetyl)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2\n-one","Molecular Formula":"C24H32ClFO5","SMILES":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CCl","InChI":"InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1","InChIKey":"MUQNGPZZQDCDFT-JNQJZLCISA-N","Average Mass":454.96,"Monoisotopic Mass":454.19223}
{"CAS":"110-01-0","Substance Name":"Tetrahydrothiophene","IUPAC Name":"Thiolane","Molecular Formula":"C4H8S","SMILES":"C1CCSC1","InChI":"InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2","InChIKey":"RAOIDOHSFRTOEL-UHFFFAOYSA-N","Average Mass":88.17,"Monoisotopic Mass":88.03467}
{"CAS":"26095-59-0","Substance Name":"Otilonium bromide","IUPAC Name":"N,N-Diethyl-N-methyl-2-({4-[2-(octyloxy)benzamido]benzoyl}oxy)ethan-1-aminium bromide","Molecular Formula":"C29H43BrN2O4","SMILES":"[Br-].CCCCCCCCOC1=CC=CC=C1C(=O)NC1=CC=C(C=C1)C(=O)OCC[N+](C)(CC)CC","InChI":"InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H","InChIKey":"VWZPIJGXYWHBOW-UHFFFAOYSA-N","Average Mass":563.577,"Monoisotopic Mass":562.24062}
{"CAS":"264-13-1","Substance Name":"3-Benzoxepin","Molecular Formula":"C10H8O","SMILES":"O1C=CC2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C10H8O/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-8H","InChIKey":"APSZPCTXHHKIQO-UHFFFAOYSA-N","Average Mass":144.173,"Monoisotopic Mass":144.05751}
{"CAS":"680188-33-4","Substance Name":"Ibalizumab"}
{"CAS":"303-07-1","Substance Name":"2,6-Dihydroxybenzoic acid","IUPAC Name":"2,6-Dihydroxybenzoic acid","Molecular Formula":"C7H6O4","SMILES":"OC(=O)C1=C(O)C=CC=C1O","InChI":"InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)","InChIKey":"AKEUNCKRJATALU-UHFFFAOYSA-N","Average Mass":154.121,"Monoisotopic Mass":154.02661}
{"CAS":"14265-44-2","Substance Name":"Phosphate","IUPAC Name":"Phosphate","Molecular Formula":"O4P","SMILES":"[O-]P([O-])([O-])=O","InChI":"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3","InChIKey":"NBIIXXVUZAFLBC-UHFFFAOYSA-K","Average Mass":94.971,"Monoisotopic Mass":94.95507}
{"CAS":"1918-16-7","Substance Name":"Propachlor","IUPAC Name":"2-Chloro-N-phenyl-N-(propan-2-yl)acetamide","Molecular Formula":"C11H14ClNO","SMILES":"CC(C)N(C(=O)CCl)C1=CC=CC=C1","InChI":"InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3","InChIKey":"MFOUDYKPLGXPGO-UHFFFAOYSA-N","Average Mass":211.69,"Monoisotopic Mass":211.07639}
{"CAS":"108-97-4","Substance Name":"4H-Pyran-4-one","IUPAC Name":"4H-Pyran-4-one","Molecular Formula":"C5H4O2","SMILES":"O=C1C=COC=C1","InChI":"InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H","InChIKey":"CVQUWLDCFXOXEN-UHFFFAOYSA-N","Average Mass":96.085,"Monoisotopic Mass":96.02113}
{"CAS":"NOCAS_1336228","Substance Name":"Sodium peroxynitrate","Molecular Formula":"NNaO4","SMILES":"[Na+].[O-]ON(=O)=O","InChI":"InChI=1S/HNO4.Na/c2-1(3)5-4;/h4H;/q;+1/p-1","InChIKey":"NOONLGZTBGSSRA-UHFFFAOYSA-M","Average Mass":100.993,"Monoisotopic Mass":100.9725}
{"CAS":"109-79-5","Substance Name":"1-Butanethiol","IUPAC Name":"Butane-1-thiol","Molecular Formula":"C4H10S","SMILES":"CCCCS","InChI":"InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3","InChIKey":"WQAQPCDUOCURKW-UHFFFAOYSA-N","Average Mass":90.18,"Monoisotopic Mass":90.05032}
{"CAS":"1450-31-3","Substance Name":"Thiobenzophenone","IUPAC Name":"Diphenylmethanethione","Molecular Formula":"C13H10S","SMILES":"S=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H10S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","InChIKey":"XDDVRYDDMGRFAZ-UHFFFAOYSA-N","Average Mass":198.28,"Monoisotopic Mass":198.05032}
{"CAS":"12038-67-4","Substance Name":"Rhenium sulfide (Re2S7)","Molecular Formula":"Re2S7","SMILES":"[S--].[S--].[S--].[S--].[S--].[S--].[S--].[Re+7].[Re+7]","InChI":"InChI=1S/2Re.7S/q2*+7;7*-2","InChIKey":"QXUUCAJWDXKSDB-UHFFFAOYSA-N","Average Mass":596.83,"Monoisotopic Mass":597.716}
{"CAS":"537-46-2","Substance Name":"Methamphetamine","IUPAC Name":"(2S)-N-Methyl-1-phenylpropan-2-amine","Molecular Formula":"C10H15N","SMILES":"CN[C@@H](C)CC1=CC=CC=C1","InChI":"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1","InChIKey":"MYWUZJCMWCOHBA-VIFPVBQESA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"93413-62-8","Substance Name":"O-Desmethylvenlafaxine","IUPAC Name":"4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol","Molecular Formula":"C16H25NO2","SMILES":"CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1","InChI":"InChI=1/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3","InChIKey":"KYYIDSXMWOZKMP-UHFFFAOYSA-N","Average Mass":263.381,"Monoisotopic Mass":263.18853}
{"CAS":"81525-10-2","Substance Name":"Nafamstat","IUPAC Name":"6-Carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate","Molecular Formula":"C19H17N5O2","SMILES":"NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC2=C(C=C1)C=C(C=C2)C(N)=N","InChI":"InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)","InChIKey":"MQQNFDZXWVTQEH-UHFFFAOYSA-N","Average Mass":347.378,"Monoisotopic Mass":347.13822}
{"CAS":"80471-63-2","Substance Name":"Epostane","IUPAC Name":"(10xi)-3,17beta-Dihydroxy-4beta,17alpha-dimethyl-5alpha-4,5-epoxyandrost-2-ene-2-carbonitrile","Molecular Formula":"C22H31NO3","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]23O[C@]2(C)C(O)=C(CC13C)C#N","InChI":"InChI=1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h14-16,24-25H,5-11H2,1-4H3/t14-,15-,16-,18-,19?,20-,21+,22-/m0/s1","InChIKey":"CETKWEWBSMKADK-IBODUPPKSA-N","Average Mass":357.494,"Monoisotopic Mass":357.23039}
{"CAS":"916058-13-4","Substance Name":"Chrysosporide","IUPAC Name":"Cyclo(D-alanyl-L-leucyl-L-leucyl-D-leucyl-L-valyl)","Molecular Formula":"C26H47N5O5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C","InChI":"InChI=1S/C26H47N5O5/c1-13(2)10-18-23(33)29-19(11-14(3)4)24(34)30-20(12-15(5)6)25(35)31-21(16(7)8)26(36)27-17(9)22(32)28-18/h13-21H,10-12H2,1-9H3,(H,27,36)(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t17-,18+,19+,20-,21+/m1/s1","InChIKey":"IJSHLVSQYSNTII-IFLJBQAJSA-N","Average Mass":509.692,"Monoisotopic Mass":509.35772}
{"CAS":"565-67-3","Substance Name":"2-Methylpentan-3-ol","IUPAC Name":"2-Methylpentan-3-ol","Molecular Formula":"C6H14O","SMILES":"CCC(O)C(C)C","InChI":"InChI=1/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3","InChIKey":"ISTJMQSHILQAEC-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"59729-33-8","Substance Name":"Citalopram","IUPAC Name":"1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile","Molecular Formula":"C20H21FN2O","SMILES":"CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1","InChI":"InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3","InChIKey":"WSEQXVZVJXJVFP-UHFFFAOYSA-N","Average Mass":324.399,"Monoisotopic Mass":324.16379}
{"CAS":"64-04-0","Substance Name":"Phenethylamine","IUPAC Name":"2-Phenylethan-1-amine","Molecular Formula":"C8H11N","SMILES":"NCCC1=CC=CC=C1","InChI":"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","InChIKey":"BHHGXPLMPWCGHP-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"17397-85-2","Substance Name":"Mellein","IUPAC Name":"8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one","Molecular Formula":"C10H10O3","SMILES":"CC1CC2=CC=CC(O)=C2C(=O)O1","InChI":"InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3","InChIKey":"KWILGNNWGSNMPA-UHFFFAOYSA-N","Average Mass":178.187,"Monoisotopic Mass":178.06299}
{"CAS":"14553-44-7","Substance Name":"Silicic acid--thorium (1/1)","IUPAC Name":"Silicic acid--thorium (1/1)","Molecular Formula":"H4O4SiTh","SMILES":"[Th].O[Si](O)(O)O","InChI":"InChI=1S/H4O4Si.Th/c1-5(2,3)4;/h1-4H;","InChIKey":"SZLAHRRZNYOJQU-UHFFFAOYSA-N","Average Mass":328.151,"Monoisotopic Mass":328.02595}
{"CAS":"122-51-0","Substance Name":"Ethyl orthoformate","IUPAC Name":"(Diethoxymethoxy)ethane","Molecular Formula":"C7H16O3","SMILES":"CCOC(OCC)OCC","InChI":"InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3","InChIKey":"GKASDNZWUGIAMG-UHFFFAOYSA-N","Average Mass":148.202,"Monoisotopic Mass":148.10994}
{"CAS":"289665-92-5","Substance Name":"Argadin","IUPAC Name":"4-{(3S,5R,7S,10S,13S,18aR)-13-(3-{(E)-[Acetamido(amino)methylidene]amino}propyl)-5-hydroxy-7-[(1H-imidazol-5-yl)methyl]-1,8,11,14,19-pentaoxohexadecahydro-1H-3,6-methanopyrrolo[2,1-c][1,4,7,10,13]pent\naazacyclohexadecin-10-yl}butanoic acid","Molecular Formula":"C29H42N10O9","SMILES":"CC(=O)N\\C(N)=N\\CCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CC2=CN=CN2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O","InChI":"InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1","InChIKey":"FOZYKTUSOWWQGR-KNPYFFGGSA-N","Average Mass":674.716,"Monoisotopic Mass":674.31362}
{"CAS":"152-72-7","Substance Name":"Acenocoumarol","IUPAC Name":"4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one","Molecular Formula":"C19H15NO6","SMILES":"CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O","InChI":"InChI=1/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3","InChIKey":"VABCILAOYCMVPS-UHFFFAOYSA-N","Average Mass":353.33,"Monoisotopic Mass":353.08994}
{"CAS":"4245-41-4","Substance Name":"Estradiol acetate","IUPAC Name":"17beta-Hydroxyestra-1(10),2,4-trien-3-yl acetate","Molecular Formula":"C20H26O3","SMILES":"CC(=O)OC1=CC=C2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=C1","InChI":"InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1","InChIKey":"FHXBMXJMKMWVRG-SLHNCBLASA-N","Average Mass":314.425,"Monoisotopic Mass":314.1882}
{"CAS":"6860-47-5","Substance Name":"Xylobiose","IUPAC Name":"4-O-beta-D-Xylopyranosyl-D-xylose","Molecular Formula":"C10H18O9","SMILES":"OC[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1","InChIKey":"SQNRKWHRVIAKLP-RSZZQXBVSA-N","Average Mass":282.245,"Monoisotopic Mass":282.09508}
{"CAS":"11056-06-7","Substance Name":"Bleomycin"}
{"CAS":"78-78-4","Substance Name":"2-Methylbutane","IUPAC Name":"2-Methylbutane","Molecular Formula":"C5H12","SMILES":"CCC(C)C","InChI":"InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3","InChIKey":"QWTDNUCVQCZILF-UHFFFAOYSA-N","Average Mass":72.151,"Monoisotopic Mass":72.0939}
{"CAS":"14696-98-1","Substance Name":"Iodine oxide (IO)","IUPAC Name":"Iodooxidanyl","Molecular Formula":"IO","SMILES":"[O]I","InChI":"InChI=1S/IO/c1-2","InChIKey":"AFSVSXMRDKPOEW-UHFFFAOYSA-N","Average Mass":142.903,"Monoisotopic Mass":142.89938}
{"CAS":"639-46-3","Substance Name":"Morphine-N-oxide","IUPAC Name":"(3R,4R,4aR,7S,7aR,12bS)-3-Methyl-3-oxo-2,3,4,4a,7,7a-hexahydro-1H-4,12-methano-3lambda~5~-[1]benzofuro[3,2-e]isoquinoline-7,9-diol","Molecular Formula":"C17H19NO4","SMILES":"[H][C@@]12CC3=C4C(O[C@H]5[C@@H](O)C=C[C@]1([H])[C@@]45CC[N+]2(C)[O-])=C(O)C=C3","InChI":"InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1","InChIKey":"AMAPEXTUMXQULJ-APQDOHRLSA-N","Average Mass":301.342,"Monoisotopic Mass":301.13141}
{"CAS":"620964-96-7","Substance Name":"2-(3,3-Dimethylcyclohexyl)-5-(1,1-dimethylheptyl)-1,3-benzenediol","Molecular Formula":"C23H38O2","SMILES":"CCCCCCC(C)(C)C1=CC(O)=C(C2CCCC(C)(C)C2)C(O)=C1","InChI":"InChI=1/C23H38O2/c1-6-7-8-9-13-23(4,5)18-14-19(24)21(20(25)15-18)17-11-10-12-22(2,3)16-17/h14-15,17,24-25H,6-13,16H2,1-5H3","InChIKey":"WBSPBIRKSHKQQD-UHFFFAOYNA-N","Average Mass":346.555,"Monoisotopic Mass":346.28718}
{"CAS":"38227-87-1","Substance Name":"lithium tetramethylpiperidide","IUPAC Name":"Lithium 2,2,6,6-tetramethylpiperidin-1-ide","Molecular Formula":"C9H18LiN","SMILES":"[Li+].CC1(C)CCCC(C)(C)[N-]1","InChI":"InChI=1S/C9H18N.Li/c1-8(2)6-5-7-9(3,4)10-8;/h5-7H2,1-4H3;/q-1;+1","InChIKey":"ANYSGBYRTLOUPO-UHFFFAOYSA-N","Average Mass":147.19,"Monoisotopic Mass":147.15993}
{"CAS":"589-35-5","Substance Name":"3-Methyl-1-pentanol","IUPAC Name":"3-Methylpentan-1-ol","Molecular Formula":"C6H14O","SMILES":"CCC(C)CCO","InChI":"InChI=1/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3","InChIKey":"IWTBVKIGCDZRPL-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"132-22-9","Substance Name":"Chlorpheniramine","IUPAC Name":"3-(4-Chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine","Molecular Formula":"C16H19ClN2","SMILES":"CN(C)CCC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1","InChI":"InChI=1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3","InChIKey":"SOYKEARSMXGVTM-UHFFFAOYSA-N","Average Mass":274.79,"Monoisotopic Mass":274.12368}
{"CAS":"41743-41-3","Substance Name":"Proanthocyanidin A2","IUPAC Name":"(2R,3R,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol","Molecular Formula":"C30H24O12","SMILES":"O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@@]3(OC4=C([C@H]1[C@H]3O)C(O)=CC(O)=C4)C1=CC=C(O)C(O)=C1)C=C2O","InChI":"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1","InChIKey":"NSEWTSAADLNHNH-LSBOWGMISA-N","Average Mass":576.51,"Monoisotopic Mass":576.12678}
{"CAS":"607-99-8","Substance Name":"2,4,6-Tribromoanisole","IUPAC Name":"1,3,5-Tribromo-2-methoxybenzene","Molecular Formula":"C7H5Br3O","SMILES":"COC1=C(Br)C=C(Br)C=C1Br","InChI":"InChI=1S/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3","InChIKey":"YXTRCOAFNXQTKL-UHFFFAOYSA-N","Average Mass":344.828,"Monoisotopic Mass":341.78905}
{"CAS":"18956-16-6","Substance Name":"2′,4′-Dihydroxy-6′-methoxychalcone","IUPAC Name":"1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one","Molecular Formula":"C16H14O4","SMILES":"COC1=CC(O)=CC(O)=C1C(=O)C=CC1=CC=CC=C1","InChI":"InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3","InChIKey":"NYSZJNUIVUBQMM-UHFFFAOYSA-N","Average Mass":270.284,"Monoisotopic Mass":270.08921}
{"CAS":"36069-45-1","Substance Name":"Muldamine","IUPAC Name":"3beta-Hydroxy-20-[(5S)-5-methylpiperidin-2-yl]pregn-5-en-16alpha-yl acetate","Molecular Formula":"C29H47NO3","SMILES":"C[C@@H]([C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)[C@@H]1CC[C@H](C)CN1","InChI":"InChI=1S/C29H47NO3/c1-17-6-9-25(30-16-17)18(2)27-26(33-19(3)31)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17-18,21-27,30,32H,6,8-16H2,1-5H3/t17-,18+,21-,22+,23-,24-,25-,26+,27-,28-,29-/m0/s1","InChIKey":"ZVYUDNWAHWVPPN-WGMPUXNISA-N","Average Mass":457.699,"Monoisotopic Mass":457.35559}
{"CAS":"72714-74-0","Substance Name":"Viqualine","Molecular Formula":"C20H26N2O","SMILES":"COC1=CC2=C(C=C1)N=CC=C2CCC[C@@H]1CCNC[C@@H]1C=C","InChI":"InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16+/m0/s1","InChIKey":"XFXANHWIBFMEOY-JKSUJKDBSA-N","Average Mass":310.441,"Monoisotopic Mass":310.20451}
{"CAS":"6569-17-1","Substance Name":"2,3-Dihydrothiazole","IUPAC Name":"2,3-Dihydro-1,3-thiazole","Molecular Formula":"C3H5NS","SMILES":"C1NC=CS1","InChI":"InChI=1S/C3H5NS/c1-2-5-3-4-1/h1-2,4H,3H2","InChIKey":"OYJGEOAXBALSMM-UHFFFAOYSA-N","Average Mass":87.14,"Monoisotopic Mass":87.01427}
{"CAS":"13863-59-7","Substance Name":"Bromine monofluoride","Molecular Formula":"BrF","SMILES":"FBr","InChI":"InChI=1S/BrF/c1-2","InChIKey":"MZJUGRUTVANEDW-UHFFFAOYSA-N","Average Mass":98.902,"Monoisotopic Mass":97.91674}
{"CAS":"107233-08-9","Substance Name":"Cevimeline","IUPAC Name":"(2R,2'R)-2'-Methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane]","Molecular Formula":"C10H17NOS","SMILES":"C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1","InChI":"InChI=1/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/s2","InChIKey":"WUTYZMFRCNBCHQ-CSEYRULYNA-N","Average Mass":199.31,"Monoisotopic Mass":199.10308}
{"CAS":"328-50-7","Substance Name":"alpha-Ketoglutaric acid","IUPAC Name":"2-Oxopentanedioic acid","Molecular Formula":"C5H6O5","SMILES":"OC(=O)CCC(=O)C(O)=O","InChI":"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)","InChIKey":"KPGXRSRHYNQIFN-UHFFFAOYSA-N","Average Mass":146.098,"Monoisotopic Mass":146.02152}
{"CAS":"4733-39-5","Substance Name":"1,10-Phenanthroline, 2,9-dimethyl-4,7-diphenyl-","IUPAC Name":"2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline","Molecular Formula":"C26H20N2","SMILES":"CC1=CC(C2=CC=CC=C2)=C2C=CC3=C(C=C(C)N=C3C2=N1)C1=CC=CC=C1","InChI":"InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3","InChIKey":"STTGYIUESPWXOW-UHFFFAOYSA-N","Average Mass":360.46,"Monoisotopic Mass":360.16265}
{"CAS":"41743-56-0","Substance Name":"Luteone","IUPAC Name":"3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one","Molecular Formula":"C20H18O6","SMILES":"CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1O","InChI":"InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3","InChIKey":"MMPVAPMCVABQPS-UHFFFAOYSA-N","Average Mass":354.358,"Monoisotopic Mass":354.11034}
{"CAS":"801208-35-5","Substance Name":"3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[{[{[{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium","IUPAC Name":"5'-O-[{[{[(2-{3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine","Molecular Formula":"C22H31N9O13P3S","SMILES":"[H][C@]1(O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OCCC2=C(C)[N+](CC3=CN=C(C)N=C3N)=CS2)[C@@H](O)[C@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17-,18-,22-/m1/s1","InChIKey":"FGOYXNBJKMNPDH-SAJUPQAESA-O","Average Mass":754.52,"Monoisotopic Mass":754.09694}
{"CAS":"77337-76-9","Substance Name":"Acamprosate","IUPAC Name":"3-Acetamidopropane-1-sulfonic acid","Molecular Formula":"C5H11NO4S","SMILES":"CC(=O)NCCCS(O)(=O)=O","InChI":"InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)","InChIKey":"AFCGFAGUEYAMAO-UHFFFAOYSA-N","Average Mass":181.21,"Monoisotopic Mass":181.04088}
{"CAS":"26807-65-8","Substance Name":"Indapamide","IUPAC Name":"4-Chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide","Molecular Formula":"C16H16ClN3O3S","SMILES":"CC1CC2=C(C=CC=C2)N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O","InChI":"InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)","InChIKey":"NDDAHWYSQHTHNT-UHFFFAOYSA-N","Average Mass":365.83,"Monoisotopic Mass":365.06009}
{"CAS":"1893-33-0","Substance Name":"Pipamperone","IUPAC Name":"1'-[4-(4-Fluorophenyl)-4-oxobutyl][1,4'-bipiperidine]-4'-carboxamide","Molecular Formula":"C21H30FN3O2","SMILES":"NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1","InChI":"InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)","InChIKey":"AXKPFOAXAHJUAG-UHFFFAOYSA-N","Average Mass":375.488,"Monoisotopic Mass":375.23221}
{"CAS":"111-84-2","Substance Name":"Nonane","IUPAC Name":"Nonane","Molecular Formula":"C9H20","SMILES":"CCCCCCCCC","InChI":"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChIKey":"BKIMMITUMNQMOS-UHFFFAOYSA-N","Average Mass":128.259,"Monoisotopic Mass":128.1565}
{"CAS":"542-47-2","Substance Name":"Tuberculostearic acid","IUPAC Name":"10-Methyloctadecanoic acid","Molecular Formula":"C19H38O2","SMILES":"CCCCCCCCC(C)CCCCCCCCC(O)=O","InChI":"InChI=1/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)","InChIKey":"BEOUGZFCUMNGOU-UHFFFAOYSA-N","Average Mass":298.511,"Monoisotopic Mass":298.28718}
{"CAS":"24356-01-2","Substance Name":"Tetrabenzylzirconium","IUPAC Name":"Zirconium(4+) tetrakis(phenylmethanide)","Molecular Formula":"C28H28Zr","SMILES":"[Zr+4].[CH2-]C1=CC=CC=C1.[CH2-]C1=CC=CC=C1.[CH2-]C1=CC=CC=C1.[CH2-]C1=CC=CC=C1","InChI":"InChI=1S/4C7H7.Zr/c4*1-7-5-3-2-4-6-7;/h4*2-6H,1H2;/q4*-1;+4","InChIKey":"QSLMQGXOMLSFAW-UHFFFAOYSA-N","Average Mass":455.756,"Monoisotopic Mass":454.1238}
{"CAS":"303-53-7","Substance Name":"Cyclobenzaprine","IUPAC Name":"3-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine","Molecular Formula":"C20H21N","SMILES":"CN(C)CCC=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2","InChI":"InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3","InChIKey":"JURKNVYFZMSNLP-UHFFFAOYSA-N","Average Mass":275.395,"Monoisotopic Mass":275.1674}
{"CAS":"17702-41-9","Substance Name":"Decaborane","Molecular Formula":"B10H14","SMILES":"[H][B]1234[H][B]115([H])[B]678([H])[H][B]669([H])[H][B]66%10([H])[B]22([H])([H]3)[B]411([H])[B]573([H])[B]896([H])[B]%10213[H]","InChI":"InChI=1S/B10H14/c11-5-1-2-3(1,5)7(2,9(3,5,11)13-7)8(2)4(1,2)6(1,5)10(4,8,12-6)14-8/h1-10H","InChIKey":"XAMMYYSPUSIWAS-UHFFFAOYSA-N","Average Mass":122.21,"Monoisotopic Mass":124.2026}
{"CAS":"20869-95-8","Substance Name":"Ermanin","IUPAC Name":"5,7-Dihydroxy-3-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O6","SMILES":"COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3","InChIKey":"RJCJVIFSIXKSAH-UHFFFAOYSA-N","Average Mass":314.293,"Monoisotopic Mass":314.07904}
{"CAS":"NOCAS_1027455","Substance Name":"[(6aR,10aR)-6,6-Dimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methanol","Molecular Formula":"C25H38O2","SMILES":"[H][C@@]12CC(CO)=CC[C@@]1([H])C(C)(C)OC1=C2C=CC(=C1)C(C)(C)CCCCCC","InChI":"InChI=1S/C25H38O2/c1-6-7-8-9-14-24(2,3)19-11-12-20-21-15-18(17-26)10-13-22(21)25(4,5)27-23(20)16-19/h10-12,16,21-22,26H,6-9,13-15,17H2,1-5H3/t21-,22+/m0/s1","InChIKey":"ORTVDISIJXKUAV-FCHUYYIVSA-N","Average Mass":370.577,"Monoisotopic Mass":370.28718}
{"CAS":"5041-67-8","Substance Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl pentofuranoside","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl beta-D-xylofuranoside","Molecular Formula":"C20H18O10","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/m1/s1","InChIKey":"POQICXMTUPVZMX-WNJKXWAASA-N","Average Mass":418.354,"Monoisotopic Mass":418.09}
{"CAS":"132296-12-9","Substance Name":"5-(1,1-Dimethylnonyl)-2-[(1S,3R)-3-hydroxycyclohexyl]phenol","IUPAC Name":"2-[(1S,3R)-3-Hydroxycyclohexyl]-5-(2-methyldecan-2-yl)phenol","Molecular Formula":"C23H38O2","SMILES":"CCCCCCCCC(C)(C)C1=CC(O)=C(C=C1)[C@H]1CCC[C@@H](O)C1","InChI":"InChI=1/C23H38O2/c1-4-5-6-7-8-9-15-23(2,3)19-13-14-21(22(25)17-19)18-11-10-12-20(24)16-18/h13-14,17-18,20,24-25H,4-12,15-16H2,1-3H3/t18-,20+/s2","InChIKey":"BIGNODGYJZJTBM-HOFUVJEBNA-N","Average Mass":346.555,"Monoisotopic Mass":346.28718}
{"CAS":"119785-99-8","Substance Name":"p-Coumaroyl-CoA","Molecular Formula":"C30H42N7O18P3S","SMILES":"[H][C@]1(COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C2=CC=C(O)C=C2)O[C@]([H])([C@H](O)[C@]1([H])OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1","InChIKey":"DMZOKBALNZWDKI-MATMFAIHSA-N","Average Mass":913.68,"Monoisotopic Mass":913.15199}
{"CAS":"91-59-8","Substance Name":"2-Naphthylamine","IUPAC Name":"Naphthalen-2-amine","Molecular Formula":"C10H9N","SMILES":"NC1=CC2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2","InChIKey":"JBIJLHTVPXGSAM-UHFFFAOYSA-N","Average Mass":143.189,"Monoisotopic Mass":143.0735}
{"CAS":"50485-23-9","Substance Name":"[(8beta)-6-Methyl-9,10-didehydroergolin-8-yl](1-piperidinyl)methanone","IUPAC Name":"(6-Methyl-9,10-didehydroergolin-8beta-yl)(piperidin-1-yl)methanone","Molecular Formula":"C21H25N3O","SMILES":"[H][C@@]1(CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)N1CCCCC1","InChI":"InChI=1S/C21H25N3O/c1-23-13-15(21(25)24-8-3-2-4-9-24)10-17-16-6-5-7-18-20(16)14(12-22-18)11-19(17)23/h5-7,10,12,15,19,22H,2-4,8-9,11,13H2,1H3/t15-,19-/m1/s1","InChIKey":"URDULHYODQAQTM-DNVCBOLYSA-N","Average Mass":335.451,"Monoisotopic Mass":335.19976}
{"CAS":"13551-87-6","Substance Name":"1-Methoxy-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol","IUPAC Name":"1-Methoxy-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol","Molecular Formula":"C7H11N3O4","SMILES":"COCC(O)CN1C=CN=C1[N+]([O-])=O","InChI":"InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3","InChIKey":"OBBCSXFCDPPXOL-UHFFFAOYSA-N","Average Mass":201.182,"Monoisotopic Mass":201.07496}
{"CAS":"115-93-5","Substance Name":"Cythioate","IUPAC Name":"O,O-Dimethyl O-(4-sulfamoylphenyl) phosphorothioate","Molecular Formula":"C8H12NO5PS2","SMILES":"COP(=S)(OC)OC1=CC=C(C=C1)S(N)(=O)=O","InChI":"InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)","InChIKey":"BSBSDQUZDZXGFN-UHFFFAOYSA-N","Average Mass":297.28,"Monoisotopic Mass":296.98945}
{"CAS":"NOCAS_861045","Substance Name":"[5-(2-Methyl-3-phenylprop-2-en-1-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid","IUPAC Name":"[5-(2-Methyl-3-phenylprop-2-en-1-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid","Molecular Formula":"C15H13NO3S2","SMILES":"CC(C=C1SC(=S)N(CC(O)=O)C1=O)=CC1=CC=CC=C1","InChI":"InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)","InChIKey":"CHNUOJQWGUIOLD-UHFFFAOYSA-N","Average Mass":319.39,"Monoisotopic Mass":319.03369}
{"CAS":"4748-78-1","Substance Name":"4-Ethylbenzaldehyde","IUPAC Name":"4-Ethylbenzaldehyde","Molecular Formula":"C9H10O","SMILES":"CCC1=CC=C(C=O)C=C1","InChI":"InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3","InChIKey":"QNGNSVIICDLXHT-UHFFFAOYSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"68-76-8","Substance Name":"Triaziquone","IUPAC Name":"2,5-Bis(aziridin-1-yl)-3-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C12H13N3O2","SMILES":"O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1","InChI":"InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2","InChIKey":"PXSOHRWMIRDKMP-UHFFFAOYSA-N","Average Mass":231.255,"Monoisotopic Mass":231.10078}
{"CAS":"643-97-0","Substance Name":"1,2,3,4-Butanetetrayl nitrate","IUPAC Name":"Butane-1,2,3,4-tetrayl tetranitrate","Molecular Formula":"C4H6N4O12","SMILES":"[O-][N+](=O)OCC(O[N+]([O-])=O)C(CO[N+]([O-])=O)O[N+]([O-])=O","InChI":"InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2","InChIKey":"SNFOERUNNSHUGP-UHFFFAOYSA-N","Average Mass":302.108,"Monoisotopic Mass":301.99822}
{"CAS":"124-72-1","Substance Name":"2-Bromo-1,1,1,2-tetrafluoroethane","IUPAC Name":"2-Bromo-1,1,1,2-tetrafluoroethane","Molecular Formula":"C2HBrF4","SMILES":"FC(Br)C(F)(F)F","InChI":"InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H","InChIKey":"RZXZIZDRFQFCTA-UHFFFAOYSA-N","Average Mass":180.928,"Monoisotopic Mass":179.91978}
{"CAS":"1190307-88-0","Substance Name":"Sofosbuvir","Molecular Formula":"C22H29FN3O9P","SMILES":"[H][C@]1(O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC2=CC=CC=C2)[C@@H](O)[C@@]1(C)F)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1","InChIKey":"TTZHDVOVKQGIBA-IQWMDFIBSA-N","Average Mass":529.458,"Monoisotopic Mass":529.16255}
{"CAS":"79944-58-4","Substance Name":"Idazoxan","IUPAC Name":"2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole","Molecular Formula":"C11H12N2O2","SMILES":"C1CN=C(N1)C1COC2=C(O1)C=CC=C2","InChI":"InChI=1/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)","InChIKey":"HPMRFMKYPGXPEP-UHFFFAOYSA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"764-93-2","Substance Name":"1-Decyne","IUPAC Name":"Dec-1-yne","Molecular Formula":"C10H18","SMILES":"CCCCCCCCC#C","InChI":"InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h1H,4-10H2,2H3","InChIKey":"ILLHQJIJCRNRCJ-UHFFFAOYSA-N","Average Mass":138.254,"Monoisotopic Mass":138.14085}
{"CAS":"84235-60-9","Substance Name":"Talopeptin","Molecular Formula":"C23H34N3O10P","SMILES":"CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O","InChI":"InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18+,19+,20+,23-/m0/s1","InChIKey":"ZPHBZEQOLSRPAK-XVOJFHBISA-N","Average Mass":543.51,"Monoisotopic Mass":543.19818}
{"CAS":"55285-14-8","Substance Name":"Carbosulfan","IUPAC Name":"2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl]methylcarbamate","Molecular Formula":"C20H32N2O3S","SMILES":"CCCCN(CCCC)SN(C)C(=O)OC1=C2OC(C)(C)CC2=CC=C1","InChI":"InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3","InChIKey":"JLQUFIHWVLZVTJ-UHFFFAOYSA-N","Average Mass":380.55,"Monoisotopic Mass":380.21336}
{"CAS":"3724-65-0","Substance Name":"2-Butenoic acid","IUPAC Name":"But-2-enoic acid","Molecular Formula":"C4H6O2","SMILES":"CC=CC(O)=O","InChI":"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)","InChIKey":"LDHQCZJRKDOVOX-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"1150-90-9","Substance Name":"Estra-1(10),2,4,16-tetraen-3-ol","IUPAC Name":"Estra-1(10),2,4,16-tetraen-3-ol","Molecular Formula":"C18H22O","SMILES":"[H][C@@]12CC=C[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1","InChIKey":"CRMOMCHYBNOFIV-BDXSIMOUSA-N","Average Mass":254.373,"Monoisotopic Mass":254.16707}
{"CAS":"38934-20-2","Substance Name":"Quercetin 7-glucuronide","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C21H18O13","SMILES":"O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C=C3)=C2)O[C@@H]([C@H]1O)C(O)=O","InChI":"InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1","InChIKey":"JXWGCVLNCGCZRU-JENRNSKYSA-N","Average Mass":478.362,"Monoisotopic Mass":478.07474}
{"CAS":"20830-81-3","Substance Name":"Daunorubicin","IUPAC Name":"(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside","Molecular Formula":"C27H29NO10","SMILES":"COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C(C)=O)C(O)=C3C(=O)C2=CC=C1","InChI":"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1","InChIKey":"STQGQHZAVUOBTE-VGBVRHCVSA-N","Average Mass":527.526,"Monoisotopic Mass":527.17915}
{"CAS":"121-14-2","Substance Name":"2,4-Dinitrotoluene","IUPAC Name":"1-Methyl-2,4-dinitrobenzene","Molecular Formula":"C7H6N2O4","SMILES":"CC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3","InChIKey":"RMBFBMJGBANMMK-UHFFFAOYSA-N","Average Mass":182.135,"Monoisotopic Mass":182.03276}
{"CAS":"2623-23-6","Substance Name":"L-Menthyl acetate","IUPAC Name":"(1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl acetate","Molecular Formula":"C12H22O2","SMILES":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O","InChI":"InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1","InChIKey":"XHXUANMFYXWVNG-ADEWGFFLSA-N","Average Mass":198.306,"Monoisotopic Mass":198.16198}
{"CAS":"33545-56-1","Substance Name":"N-Methyl-2,3,7,8-tetrahydro-1H-quinolino[1,8-ab][1]benzazepin-3-amine","IUPAC Name":"N-Methyl-2,3,7,8-tetrahydro-1H-quinolino[1,8-ab][1]benzazepin-3-amine","Molecular Formula":"C18H20N2","SMILES":"CNC1CCN2C3=CC=CC=C3CCC3=CC=CC1=C23","InChI":"InChI=1S/C18H20N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-14-6-4-7-15(16)18(14)20/h2-8,16,19H,9-12H2,1H3","InChIKey":"AEOOLRRTECSMIN-UHFFFAOYSA-N","Average Mass":264.372,"Monoisotopic Mass":264.16265}
{"CAS":"51543-40-9","Substance Name":"Tarenflurbil","IUPAC Name":"(2R)-2-(2-Fluoro[1,1'-biphenyl]-4-yl)propanoic acid","Molecular Formula":"C15H13FO2","SMILES":"C[C@@H](C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1","InChIKey":"SYTBZMRGLBWNTM-SNVBAGLBSA-N","Average Mass":244.265,"Monoisotopic Mass":244.08996}
{"CAS":"1420-07-1","Substance Name":"Dinoterb","IUPAC Name":"2-tert-Butyl-4,6-dinitrophenol","Molecular Formula":"C10H12N2O5","SMILES":"CC(C)(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3","InChIKey":"IIPZYDQGBIWLBU-UHFFFAOYSA-N","Average Mass":240.215,"Monoisotopic Mass":240.07462}
{"CAS":"99-85-4","Substance Name":"gamma-Terpinene","IUPAC Name":"1-Methyl-4-(propan-2-yl)cyclohexa-1,4-diene","Molecular Formula":"C10H16","SMILES":"CC(C)C1=CCC(C)=CC1","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3","InChIKey":"YKFLAYDHMOASIY-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"13465-95-7","Substance Name":"Perchloric acid, barium salt (2:1)","IUPAC Name":"Barium diperchlorate","Molecular Formula":"BaCl2O8","SMILES":"[Ba++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/Ba.2ClHO4/c;2*2-1(3,4)5/h;2*(H,2,3,4,5)/q+2;;/p-2","InChIKey":"OOULUYZFLXDWDQ-UHFFFAOYSA-L","Average Mass":336.22,"Monoisotopic Mass":335.80227}
{"CAS":"7789-40-4","Substance Name":"Thallium bromide","IUPAC Name":"Thallium(1+) bromide","Molecular Formula":"BrH2Tl","SMILES":"Br[Tl]","InChI":"InChI=1S/BrH.Tl/h1H;/q;+1/p-1","InChIKey":"PGAPATLGJSQQBU-UHFFFAOYSA-M","Average Mass":286.3,"Monoisotopic Mass":285.90842}
{"CAS":"12070-06-3","Substance Name":"Tantalum monocarbide"}
{"CAS":"99644-28-7","Substance Name":"Einsteinium(III) iodide","Molecular Formula":"EsI3","SMILES":"[I-].[I-].[I-].[Es+3]","InChI":"InChI=1S/Es.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"HAHWYACNRLFPJX-UHFFFAOYSA-K","Average Mass":632.713,"Monoisotopic Mass":632.713}
{"CAS":"104206-65-7","Substance Name":"2-(2-Nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione","IUPAC Name":"2-[2-Nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione","Molecular Formula":"C14H10F3NO5","SMILES":"[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O","InChI":"InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2","InChIKey":"OUBCNLGXQFSTLU-UHFFFAOYSA-N","Average Mass":329.231,"Monoisotopic Mass":329.05111}
{"CAS":"39640-15-8","Substance Name":"Piberaline","IUPAC Name":"(4-Benzylpiperazin-1-yl)(pyridin-2-yl)methanone","Molecular Formula":"C17H19N3O","SMILES":"O=C(N1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=N1","InChI":"InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2","InChIKey":"TZFUBYYADABEAV-UHFFFAOYSA-N","Average Mass":281.359,"Monoisotopic Mass":281.15281}
{"CAS":"17642-32-9","Substance Name":"Novichok C01-A039","Molecular Formula":"C3H5Cl2FNO3P","SMILES":"CCOP(F)(=O)ON=C(Cl)Cl","InChI":"InChI=1/C3H5Cl2FNO3P/c1-2-9-11(6,8)10-7-3(4)5/h2H2,1H3","InChIKey":"WOEPLYQVCCCPLQ-UHFFFAOYSA-N","Average Mass":223.95,"Monoisotopic Mass":222.93681}
{"CAS":"926-39-6","Substance Name":"2-Aminoethyl hydrogen sulfate","IUPAC Name":"2-Aminoethyl hydrogen sulfate","Molecular Formula":"C2H7NO4S","SMILES":"NCCOS(O)(=O)=O","InChI":"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)","InChIKey":"WSYUEVRAMDSJKL-UHFFFAOYSA-N","Average Mass":141.14,"Monoisotopic Mass":141.00958}
{"CAS":"84-66-2","Substance Name":"Diethyl phthalate","IUPAC Name":"Diethyl benzene-1,2-dicarboxylate","Molecular Formula":"C12H14O4","SMILES":"CCOC(=O)C1=CC=CC=C1C(=O)OCC","InChI":"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChIKey":"FLKPEMZONWLCSK-UHFFFAOYSA-N","Average Mass":222.24,"Monoisotopic Mass":222.08921}
{"CAS":"39277-47-9","Substance Name":"Agent Orange","Molecular Formula":"C24H27Cl5O6","SMILES":"CCCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1.CCCCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C12H13Cl3O3.C12H14Cl2O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15;1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h5-6H,2-4,7H2,1H3;4-5,7H,2-3,6,8H2,1H3","InChIKey":"OLAOGBRYSBMLAO-UHFFFAOYSA-N","Average Mass":588.72,"Monoisotopic Mass":586.02503}
{"CAS":"1260-17-9","Substance Name":"Carminic acid","IUPAC Name":"(1S)-1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-D-glucitol","Molecular Formula":"C22H20O13","SMILES":"CC1=C2C(=O)C3=C(C(O)=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O)C(=O)C2=CC(O)=C1C(O)=O","InChI":"InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1","InChIKey":"DGQLVPJVXFOQEV-JNVSTXMASA-N","Average Mass":492.389,"Monoisotopic Mass":492.09039}
{"CAS":"77862-92-1","Substance Name":"Falipamil","IUPAC Name":"2-(3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}propyl)-5,6-dimethoxy-2,3-dihydro-1H-isoindol-1-one","Molecular Formula":"C24H32N2O5","SMILES":"COC1=C(OC)C=C(CCN(C)CCCN2CC3=CC(OC)=C(OC)C=C3C2=O)C=C1","InChI":"InChI=1S/C24H32N2O5/c1-25(12-9-17-7-8-20(28-2)21(13-17)29-3)10-6-11-26-16-18-14-22(30-4)23(31-5)15-19(18)24(26)27/h7-8,13-15H,6,9-12,16H2,1-5H3","InChIKey":"UUMGNNQOCVDZDG-UHFFFAOYSA-N","Average Mass":428.529,"Monoisotopic Mass":428.23112}
{"CAS":"864953-29-7","Substance Name":"BMS-663068 free acid","IUPAC Name":"{3-[(4-Benzoylpiperazin-1-yl)(oxo)acetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methyl dihydrogen phosphate","Molecular Formula":"C25H26N7O8P","SMILES":"COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2COP(O)(O)=O)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)","InChIKey":"SWMDAPWAQQTBOG-UHFFFAOYSA-N","Average Mass":583.498,"Monoisotopic Mass":583.15805}
{"CAS":"609-99-4","Substance Name":"Benzoic acid, 2-hydroxy-3,5-dinitro-","IUPAC Name":"2-Hydroxy-3,5-dinitrobenzoic acid","Molecular Formula":"C7H4N2O7","SMILES":"OC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)","InChIKey":"LWFUFLREGJMOIZ-UHFFFAOYSA-N","Average Mass":228.116,"Monoisotopic Mass":228.00185}
{"CAS":"87-68-3","Substance Name":"Hexachloro-1,3-butadiene","IUPAC Name":"1,1,2,3,4,4-Hexachlorobuta-1,3-diene","Molecular Formula":"C4Cl6","SMILES":"ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl","InChI":"InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10","InChIKey":"RWNKSTSCBHKHTB-UHFFFAOYSA-N","Average Mass":260.74,"Monoisotopic Mass":257.81312}
{"CAS":"423-55-2","Substance Name":"1-Bromoheptadecafluorooctane","IUPAC Name":"1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane","Molecular Formula":"C8BrF17","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br","InChI":"InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26","InChIKey":"WTWWXOGTJWMJHI-UHFFFAOYSA-N","Average Mass":498.965,"Monoisotopic Mass":497.89119}
{"CAS":"512-69-6","Substance Name":"Raffinose","IUPAC Name":"beta-D-Fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside","Molecular Formula":"C18H32O16","SMILES":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1","InChIKey":"MUPFEKGTMRGPLJ-ZQSKZDJDSA-N","Average Mass":504.438,"Monoisotopic Mass":504.16904}
{"CAS":"58152-03-7","Substance Name":"Isepamicin","IUPAC Name":"(2S)-3-Amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanamide","Molecular Formula":"C22H43N5O12","SMILES":"CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)NC(=O)[C@@H](O)CN)OC[C@]1(C)O","InChI":"InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1","InChIKey":"UDIIBEDMEYAVNG-ZKFPOVNWSA-N","Average Mass":569.609,"Monoisotopic Mass":569.29082}
{"CAS":"78-98-8","Substance Name":"Methyl glyoxal","IUPAC Name":"2-Oxopropanal","Molecular Formula":"C3H4O2","SMILES":"CC(=O)C=O","InChI":"InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3","InChIKey":"AIJULSRZWUXGPQ-UHFFFAOYSA-N","Average Mass":72.063,"Monoisotopic Mass":72.02113}
{"CAS":"569-57-3","Substance Name":"Chlorotrianisene","IUPAC Name":"1,1',1''-(2-Chloroethene-1,1,2-triyl)tris(4-methoxybenzene)","Molecular Formula":"C23H21ClO3","SMILES":"COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3","InChIKey":"BFPSDSIWYFKGBC-UHFFFAOYSA-N","Average Mass":380.87,"Monoisotopic Mass":380.11792}
{"CAS":"7429-90-5","Substance Name":"Aluminum","IUPAC Name":"Aluminium","Molecular Formula":"Al","SMILES":"[Al]","InChI":"InChI=1S/Al","InChIKey":"XAGFODPZIPBFFR-UHFFFAOYSA-N","Average Mass":26.98154,"Monoisotopic Mass":26.98154}
{"CAS":"NOCAS_1336338","Substance Name":"4Z-Annimycin","Molecular Formula":"C19H25NO4","SMILES":"CC\\C=C\\C=C(/C)\\C=C\\C=C/C(O)CC(=O)NC1=C(O)CCC1=O","InChI":"InChI=1/C19H25NO4/c1-3-4-5-8-14(2)9-6-7-10-15(21)13-18(24)20-19-16(22)11-12-17(19)23/h4-10,15,21-22H,3,11-13H2,1-2H3,(H,20,24)/b5-4+,9-6+,10-7-,14-8+","InChIKey":"NWXCMIPYEHNXHW-VQOMMXTDNA-N","Average Mass":331.412,"Monoisotopic Mass":331.17836}
{"CAS":"2353-45-9","Substance Name":"FD&C Green No. 3","IUPAC Name":"Disodium 2-{(Z)-(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[(4Z)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate","Molecular Formula":"C37H34N2Na2O10S3","SMILES":"[Na+].[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O)C1=C(C=C(O)C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2","InChIKey":"RZSYLLSAWYUBPE-UHFFFAOYSA-L","Average Mass":808.84,"Monoisotopic Mass":808.1171}
{"CAS":"83-46-5","Substance Name":"beta-Sitosterol","IUPAC Name":"Stigmast-5-en-3beta-ol","Molecular Formula":"C29H50O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C","InChI":"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1","InChIKey":"KZJWDPNRJALLNS-VJSFXXLFSA-N","Average Mass":414.718,"Monoisotopic Mass":414.38617}
{"CAS":"122-16-7","Substance Name":"Sulfanitran","IUPAC Name":"N-{4-[(4-Nitrophenyl)sulfamoyl]phenyl}acetamide","Molecular Formula":"C14H13N3O5S","SMILES":"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)","InChIKey":"GWBPFRGXNGPPMF-UHFFFAOYSA-N","Average Mass":335.33,"Monoisotopic Mass":335.05759}
{"CAS":"12619-68-0","Substance Name":"Cobalt boride"}
{"CAS":"7784-16-9","Substance Name":"Aluminate(1-), tetrachloro-, sodium (1:1), (T-4)-","Molecular Formula":"AlCl4Na","SMILES":"[Na+].[Al+3].[Cl-].[Cl-].[Cl-].[Cl-]","InChI":"InChI=1S/Al.4ClH.Na/h;4*1H;/q+3;;;;;+1/p-4","InChIKey":"CMLRNXGMTZKKSR-UHFFFAOYSA-J","Average Mass":191.77,"Monoisotopic Mass":189.84672}
{"CAS":"90667-37-1","Substance Name":"Cyanodothiepin","IUPAC Name":"11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenzo[b,e]thiepine-2-carbonitrile","Molecular Formula":"C20H20N2S","SMILES":"CN(C)CCC=C1C2=CC=CC=C2CSC2=C1C=C(C=C2)C#N","InChI":"InChI=1S/C20H20N2S/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-23-20-10-9-15(13-21)12-19(18)20/h3-4,6-10,12H,5,11,14H2,1-2H3","InChIKey":"FSIRGTNPQFDCCD-UHFFFAOYSA-N","Average Mass":320.45,"Monoisotopic Mass":320.13472}
{"CAS":"63779-90-8","Substance Name":"2,5-Dimethoxy-α-methyl-4-pentylbenzeneethanamine","IUPAC Name":"1-(2,5-Dimethoxy-4-pentylphenyl)propan-2-amine","Molecular Formula":"C16H27NO2","SMILES":"CCCCCC1=CC(OC)=C(CC(C)N)C=C1OC","InChI":"InChI=1/C16H27NO2/c1-5-6-7-8-13-10-16(19-4)14(9-12(2)17)11-15(13)18-3/h10-12H,5-9,17H2,1-4H3","InChIKey":"VLJORLCVOAUUKM-UHFFFAOYSA-N","Average Mass":265.397,"Monoisotopic Mass":265.20418}
{"CAS":"487-51-4","Substance Name":"Ethyl 2-methyl-4-oxo-2-cyclohexene-1-carboxylate","Molecular Formula":"C10H14O3","SMILES":"CCOC(=O)C1CCC(=O)C=C1C","InChI":"InChI=1/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3","InChIKey":"VLTANIMRIRCCOQ-UHFFFAOYNA-N","Average Mass":182.219,"Monoisotopic Mass":182.09429}
{"CAS":"509-86-4","Substance Name":"Heptabarbital","IUPAC Name":"5-(Cyclohept-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C13H18N2O3","SMILES":"CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1","InChI":"InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)","InChIKey":"PAZQYDJGLKSCSI-UHFFFAOYSA-N","Average Mass":250.298,"Monoisotopic Mass":250.13174}
{"CAS":"955365-80-7","Substance Name":"Adavosertib","IUPAC Name":"1-[6-(2-Hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one","Molecular Formula":"C27H32N8O2","SMILES":"CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=CC=CC(=N2)C(C)(C)O)C=C1","InChI":"InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)","InChIKey":"BKWJAKQVGHWELA-UHFFFAOYSA-N","Average Mass":500.607,"Monoisotopic Mass":500.26482}
{"CAS":"6677-99-2","Substance Name":"Hydrocortisone 21-butyrate","IUPAC Name":"11beta,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl butanoate","Molecular Formula":"C25H36O6","SMILES":"[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C25H36O6/c1-4-5-21(29)31-14-20(28)25(30)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,30H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1","InChIKey":"YZNQMPPBWQTLFJ-TUFAYURCSA-N","Average Mass":432.557,"Monoisotopic Mass":432.25119}
{"CAS":"19804-27-4","Substance Name":"2-((p-Methyl-alpha-phenylbenzyl)oxy)ethyl(dimethyl)amine","IUPAC Name":"N,N-Dimethyl-2-[(4-methylphenyl)(phenyl)methoxy]ethan-1-amine","Molecular Formula":"C18H23NO","SMILES":"CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(C)C=C1","InChI":"InChI=1/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3","InChIKey":"PJUYQWIDNIAHIZ-UHFFFAOYSA-N","Average Mass":269.388,"Monoisotopic Mass":269.17796}
{"CAS":"26519-91-5","Substance Name":"Methyl-1,3-cyclopentadiene","Molecular Formula":"C6H8","SMILES":"C*.C1C=CC=C1 |c:2,4,m:1:2.5.6|","Average Mass":80.13,"Monoisotopic Mass":80.0626}
{"CAS":"500-66-3","Substance Name":"Olivetol","IUPAC Name":"5-Pentylbenzene-1,3-diol","Molecular Formula":"C11H16O2","SMILES":"CCCCCC1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3","InChIKey":"IRMPFYJSHJGOPE-UHFFFAOYSA-N","Average Mass":180.247,"Monoisotopic Mass":180.11503}
{"CAS":"10361-37-2","Substance Name":"Barium chloride","IUPAC Name":"Barium dichloride","Molecular Formula":"BaCl2","SMILES":"[Cl-].[Cl-].[Ba++]","InChI":"InChI=1S/Ba.2ClH/h;2*1H/q+2;;/p-2","InChIKey":"WDIHJSXYQDMJHN-UHFFFAOYSA-L","Average Mass":208.23,"Monoisotopic Mass":207.84295}
{"CAS":"125-58-6","Substance Name":"Levomethadone","IUPAC Name":"(6R)-6-(Dimethylamino)-4,4-diphenylheptan-3-one","Molecular Formula":"C21H27NO","SMILES":"CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1","InChIKey":"USSIQXCVUWKGNF-QGZVFWFLSA-N","Average Mass":309.453,"Monoisotopic Mass":309.20926}
{"CAS":"2570-63-0","Substance Name":"Thallium (III) acetate","IUPAC Name":"Thallium(3+) triacetate","Molecular Formula":"C6H9O6Tl","SMILES":"[Tl+3].CC([O-])=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/3C2H4O2.Tl/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3","InChIKey":"SMRRYUGQTFYZGD-UHFFFAOYSA-K","Average Mass":381.51,"Monoisotopic Mass":382.01434}
{"CAS":"539-21-9","Substance Name":"Ambazone","IUPAC Name":"2-[4-(2-Carbamimidoylhydrazinylidene)cyclohexa-2,5-dien-1-ylidene]hydrazine-1-carbothioamide","Molecular Formula":"C8H11N7S","SMILES":"NC(=N)NN=C1C=CC(C=C1)=NNC(N)=S","InChI":"InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4H,(H4,9,10,14)(H3,11,15,16)","InChIKey":"MLMFUKWWZIZRHX-UHFFFAOYSA-N","Average Mass":237.29,"Monoisotopic Mass":237.07967}
{"CAS":"87-65-0","Substance Name":"2,6-Dichlorophenol","IUPAC Name":"2,6-Dichlorophenol","Molecular Formula":"C6H4Cl2O","SMILES":"OC1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H","InChIKey":"HOLHYSJJBXSLMV-UHFFFAOYSA-N","Average Mass":163,"Monoisotopic Mass":161.96392}
{"CAS":"57808-66-9","Substance Name":"Domperidone","IUPAC Name":"5-Chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one","Molecular Formula":"C22H24ClN5O2","SMILES":"ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2","InChI":"InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)","InChIKey":"FGXWKSZFVQUSTL-UHFFFAOYSA-N","Average Mass":425.92,"Monoisotopic Mass":425.16185}
{"CAS":"14857-77-3","Substance Name":"(2S)-2-Amino-4-sulfobutanoic acid","IUPAC Name":"(2S)-2-Amino-4-sulfobutanoic acid","Molecular Formula":"C4H9NO5S","SMILES":"N[C@@H](CCS(O)(=O)=O)C(O)=O","InChI":"InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1","InChIKey":"VBOQYPQEPHKASR-VKHMYHEASA-N","Average Mass":183.18,"Monoisotopic Mass":183.02014}
{"CAS":"619-25-0","Substance Name":"Benzenemethanol, 3-nitro-","IUPAC Name":"(3-Nitrophenyl)methanol","Molecular Formula":"C7H7NO3","SMILES":"OCC1=CC(=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2","InChIKey":"CWNPOQFCIIFQDM-UHFFFAOYSA-N","Average Mass":153.137,"Monoisotopic Mass":153.04259}
{"CAS":"54-64-8","Substance Name":"Thimerosal","IUPAC Name":"Sodium ethyl[2-(sulfanyl-kappaS)benzoato(2-)]mercurate(1-)","Molecular Formula":"C9H9HgNaO2S","SMILES":"[Na+].CC[Hg]SC1=C(C=CC=C1)C([O-])=O","InChI":"InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2","InChIKey":"RTKIYNMVFMVABJ-UHFFFAOYSA-L","Average Mass":404.81,"Monoisotopic Mass":405.99274}
{"CAS":"27220-47-9","Substance Name":"Econazole","IUPAC Name":"1-{2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole","Molecular Formula":"C18H15Cl3N2O","SMILES":"ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2","InChIKey":"LEZWWPYKPKIXLL-UHFFFAOYSA-N","Average Mass":381.68,"Monoisotopic Mass":380.025}
{"CAS":"26598-29-8","Substance Name":"Heme c","Molecular Formula":"C40H46FeN6O8S2","SMILES":"[H+].[H+].[H+].[H+].[Fe++].CC(SCC(N)C([O-])=O)C1=C(C)/C2=C/C3=N/C(=C\\C4=C(CCC([O-])=O)C(C)=C([N-]4)/C=C4\\N=C(\\C=C\\1/[N-]\\2)C(C)=C4C(C)SCC(N)C([O-])=O)/C(CCC([O-])=O)=C3C","InChI":"InChI=1/C40H48N6O8S2.Fe/c1-17-23(7-9-35(47)48)31-14-32-24(8-10-36(49)50)18(2)28(44-32)12-33-38(22(6)56-16-26(42)40(53)54)20(4)30(46-33)13-34-37(21(5)55-15-25(41)39(51)52)19(3)29(45-34)11-27(17)43-31;/h11-14,21-22,25-26H,7-10,15-16,41-42H2,1-6H3,(H6,43,44,45,46,47,48,49,50,51,52,53,54);/q;+2/p-2/b27-11-,28-12-,29-11-,30-13-,31-14-,32-14-,33-12-,34-13-;","InChIKey":"WKYVSAJNXWVOCL-XZRGJURANA-L","Average Mass":858.81,"Monoisotopic Mass":858.21679}
{"CAS":"66108-95-0","Substance Name":"Iohexol","IUPAC Name":"5-[Acetyl(2,3-dihydroxypropyl)amino]-N~1~,N~3~-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide","Molecular Formula":"C19H26I3N3O9","SMILES":"CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I","InChI":"InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)","InChIKey":"NTHXOOBQLCIOLC-UHFFFAOYSA-N","Average Mass":821.142,"Monoisotopic Mass":820.88031}
{"CAS":"1971007-88-1","Substance Name":"Methyl (2S)-2-({[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl}amino)-3,3-dimethylbutanoate","IUPAC Name":"Methyl N-[1-(5-fluoropentyl)-1H-indole-3-carbonyl]-3-methyl-L-valinate","Molecular Formula":"C21H29FN2O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=CN(CCCCCF)C2=CC=CC=C12)C(C)(C)C","InChI":"InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1","InChIKey":"CHSUEEBESACQDV-GOSISDBHSA-N","Average Mass":376.472,"Monoisotopic Mass":376.21622}
{"CAS":"10025-83-9","Substance Name":"Iridium trichloride","IUPAC Name":"Iridium(3+) trichloride","Molecular Formula":"Cl3Ir","SMILES":"Cl[Ir](Cl)Cl","InChI":"InChI=1S/3ClH.Ir/h3*1H;/q;;;+3/p-3","InChIKey":"DANYXEHCMQHDNX-UHFFFAOYSA-K","Average Mass":298.57,"Monoisotopic Mass":297.86948}
{"CAS":"992-94-9","Substance Name":"Silane, methyl-","IUPAC Name":"Methylsilane","Molecular Formula":"CH6Si","SMILES":"C[SiH3]","InChI":"InChI=1S/CH6Si/c1-2/h1-2H3","InChIKey":"UIUXUFNYAYAMOE-UHFFFAOYSA-N","Average Mass":46.144,"Monoisotopic Mass":46.02388}
{"CAS":"3333-67-3","Substance Name":"Nickel carbonate","IUPAC Name":"Carbonic acid--nickel (1/1)","Molecular Formula":"CH2NiO3","SMILES":"[Ni].OC(O)=O","InChI":"InChI=1S/CH2O3.Ni/c2-1(3)4;/h(H2,2,3,4);","InChIKey":"SAEBCFDIJRQJQB-UHFFFAOYSA-N","Average Mass":120.717,"Monoisotopic Mass":119.93574}
{"CAS":"77-47-4","Substance Name":"Hexachlorocyclopentadiene","IUPAC Name":"1,2,3,4,5,5-Hexachlorocyclopenta-1,3-diene","Molecular Formula":"C5Cl6","SMILES":"ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl","InChI":"InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8","InChIKey":"VUNCWTMEJYMOOR-UHFFFAOYSA-N","Average Mass":272.76,"Monoisotopic Mass":269.81312}
{"CAS":"353-09-3","Substance Name":"Guanidinopropionic acid","IUPAC Name":"N-(Diaminomethylidene)-beta-alanine","Molecular Formula":"C4H9N3O2","SMILES":"NC(N)=NCCC(O)=O","InChI":"InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)","InChIKey":"KMXXSJLYVJEBHI-UHFFFAOYSA-N","Average Mass":131.135,"Monoisotopic Mass":131.06948}
{"CAS":"583-52-8","Substance Name":"Ethanedioic acid, potassium salt (1:2)","IUPAC Name":"Dipotassium ethanedioate","Molecular Formula":"C2K2O4","SMILES":"[K+].[K+].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.2K/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2","InChIKey":"IRXRGVFLQOSHOH-UHFFFAOYSA-L","Average Mass":166.215,"Monoisotopic Mass":165.90707}
{"CAS":"158942-04-2","Substance Name":"SB 206553","IUPAC Name":"5-Methyl-N-(pyridin-3-yl)-3,5-dihydropyrrolo[2,3-f]indole-1(2H)-carboxamide","Molecular Formula":"C17H16N4O","SMILES":"CN1C=CC2=C1C=C1CCN(C(=O)NC3=CC=CN=C3)C1=C2","InChI":"InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)","InChIKey":"QJQORSLQNXDVGE-UHFFFAOYSA-N","Average Mass":292.342,"Monoisotopic Mass":292.13241}
{"CAS":"106-02-5","Substance Name":"Pentadecan-15-olide","IUPAC Name":"1-Oxacyclohexadecan-2-one","Molecular Formula":"C15H28O2","SMILES":"O=C1CCCCCCCCCCCCCCO1","InChI":"InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2","InChIKey":"FKUPPRZPSYCDRS-UHFFFAOYSA-N","Average Mass":240.387,"Monoisotopic Mass":240.20893}
{"CAS":"404950-80-7","Substance Name":"Panobinostat","IUPAC Name":"(2E)-N-Hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide","Molecular Formula":"C21H23N3O2","SMILES":"CC1=C(CCNCC2=CC=C(\\C=C\\C(=O)NO)C=C2)C2=CC=CC=C2N1","InChI":"InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+","InChIKey":"FPOHNWQLNRZRFC-ZHACJKMWSA-N","Average Mass":349.434,"Monoisotopic Mass":349.17903}
{"CAS":"148805-91-8","Substance Name":"Pendetide","IUPAC Name":"N~6~-[N-{2-[{2-[Bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-N-(carboxymethyl)glycyl]-N~2~-(glycyl-L-tyrosyl)-L-lysine","Molecular Formula":"C31H47N7O14","SMILES":"NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O","InChI":"InChI=1S/C31H47N7O14/c32-14-24(40)34-23(13-20-4-6-21(39)7-5-20)30(50)35-22(31(51)52)3-1-2-8-33-25(41)15-37(17-27(44)45)11-9-36(16-26(42)43)10-12-38(18-28(46)47)19-29(48)49/h4-7,22-23,39H,1-3,8-19,32H2,(H,33,41)(H,34,40)(H,35,50)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,51,52)/t22-,23-/m0/s1","InChIKey":"ZMEWRPBAQVSBBB-GOTSBHOMSA-N","Average Mass":741.752,"Monoisotopic Mass":741.3181}
{"CAS":"72962-43-7","Substance Name":"Brassinolide","IUPAC Name":"(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-Dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one","Molecular Formula":"C28H48O6","SMILES":"CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1","InChIKey":"IXVMHGVQKLDRKH-KNBKMWSGSA-N","Average Mass":480.686,"Monoisotopic Mass":480.34509}
{"CAS":"25396-46-7","Substance Name":"Potassium nonahydridorhenate","Molecular Formula":"H9K2Re","SMILES":"[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[K+].[K+].[Re+7]","InChI":"InChI=1S/2K.Re.9H/q2*+1;+7;9*-1","InChIKey":"UQASWBGHWLFSKL-UHFFFAOYSA-N","Average Mass":273.476,"Monoisotopic Mass":273.95359}
{"CAS":"483-26-1","Substance Name":"Yohimban","IUPAC Name":"Yohimban","Molecular Formula":"C19H24N2","SMILES":"C1CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC2C1","InChI":"InChI=1S/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2","InChIKey":"JUPDIHMJFPDGMY-UHFFFAOYSA-N","Average Mass":280.415,"Monoisotopic Mass":280.19395}
{"CAS":"352-93-2","Substance Name":"Diethyl sulfide","IUPAC Name":"(Ethylsulfanyl)ethane","Molecular Formula":"C4H10S","SMILES":"CCSCC","InChI":"InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3","InChIKey":"LJSQFQKUNVCTIA-UHFFFAOYSA-N","Average Mass":90.18,"Monoisotopic Mass":90.05032}
{"CAS":"9006-04-6","Substance Name":"Natural rubber"}
{"CAS":"6203-18-5","Substance Name":"4-(Dimethylamino)cinnamaldehyde","IUPAC Name":"(2E)-3-[4-(Dimethylamino)phenyl]prop-2-enal","Molecular Formula":"C11H13NO","SMILES":"CN(C)C1=CC=C(\\C=C\\C=O)C=C1","InChI":"InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+","InChIKey":"RUKJCCIJLIMGEP-ONEGZZNKSA-N","Average Mass":175.231,"Monoisotopic Mass":175.09971}
{"CAS":"3688-92-4","Substance Name":"Disodium 1-(2-Arsonophenylazo)-2-naphthol-3,6-disulfonate","IUPAC Name":"Disodium 4-[(E)-(2-arsonophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate","Molecular Formula":"C16H11AsN2Na2O10S2","SMILES":"[Na+].[Na+].OC1=C(C=C2C=C(C=CC2=C1\\N=N\\C1=C(C=CC=C1)[As](O)(O)=O)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C16H13AsN2O10S2.2Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b19-18+;;","InChIKey":"DCSRPHQBFSYJNN-BUFQOAPZSA-L","Average Mass":576.29,"Monoisotopic Mass":575.88665}
{"CAS":"94-67-7","Substance Name":"Salicylaldehyde oxime","IUPAC Name":"2-[(Hydroxyimino)methyl]phenol","Molecular Formula":"C7H7NO2","SMILES":"ON=CC1=C(O)C=CC=C1","InChI":"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","InChIKey":"ORIHZIZPTZTNCU-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"72968-38-8","Substance Name":"Fatty acids, C7-13, perfluoro, ammonium salts","Molecular Formula":"(CF2)1-7C6H4F11NO2","SMILES":"[NH4+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |lp:1:3,3:2,5:3,6:3,8:3,9:3,11:3,12:3,14:3,15:3,17:3,18:3,20:3,21:3,22:3,Sg:n:6,5,4:1-7:ht|","InChI":"InChI=1S/C7HF13O2.H3N/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h(H,21,22);1H3"}
{"CAS":"7492-29-7","Substance Name":"Clazolam"}
{"CAS":"31029-61-5","Substance Name":"BORABENZENE","IUPAC Name":"Borinine","Molecular Formula":"C5H5B","SMILES":"B1=CC=CC=C1","InChI":"InChI=1S/C5H5B/c1-2-4-6-5-3-1/h1-5H","InChIKey":"HXNZTJULPKRNPR-UHFFFAOYSA-N","Average Mass":75.91,"Monoisotopic Mass":76.04843}
{"CAS":"154598-52-4","Substance Name":"Efavirenz","IUPAC Name":"(4S)-6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one","Molecular Formula":"C14H9ClF3NO2","SMILES":"FC(F)(F)[C@]1(OC(=O)NC2=CC=C(Cl)C=C12)C#CC1CC1","InChI":"InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1","InChIKey":"XPOQHMRABVBWPR-ZDUSSCGKSA-N","Average Mass":315.68,"Monoisotopic Mass":315.02739}
{"CAS":"13967-06-1","Substance Name":"Nitrogen monofluoride","IUPAC Name":"Fluoroimino","Molecular Formula":"FN","InChI":"InChI=1S/FN/c1-2","InChIKey":"CMUBZTZNXGBJMQ-UHFFFAOYSA-N","Average Mass":33.005,"Monoisotopic Mass":33.00148}
{"CAS":"2893-78-9","Substance Name":"Sodium dichloroisocyanurate","IUPAC Name":"Sodium 3,5-dichloro-2,4,6-trioxo-1,3,5-triazinan-1-ide","Molecular Formula":"C3Cl2N3NaO3","SMILES":"[Na+].ClN1C(=O)[N-]C(=O)N(Cl)C1=O","InChI":"InChI=1S/C3HCl2N3O3.Na/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);/q;+1/p-1","InChIKey":"MSFGZHUJTJBYFA-UHFFFAOYSA-M","Average Mass":219.94,"Monoisotopic Mass":218.92144}
{"CAS":"NOCAS_1027436","Substance Name":"1,2,3,4,5-Penta-O-nitro-D-xylitol","Molecular Formula":"C5H7N5O15","SMILES":"[H]C(CO[N+]([O-])=O)(O[N+]([O-])=O)C([H])(O[N+]([O-])=O)C([H])(CO[N+]([O-])=O)O[N+]([O-])=O","InChI":"InChI=1S/C5H7N5O15/c11-6(12)21-1-3(23-8(15)16)5(25-10(19)20)4(24-9(17)18)2-22-7(13)14/h3-5H,1-2H2/t3-,4+,5+","InChIKey":"STNMPEICBMBFAP-SCDXWVJYSA-N","Average Mass":377.131,"Monoisotopic Mass":376.99387}
{"CAS":"12371-27-6","Substance Name":"Curium oxide (Cm2O3)","IUPAC Name":"Curium(3+) oxide (2/3)","Molecular Formula":"Cm2O3","SMILES":"[O--].[O--].[O--].[Cm+3].[Cm+3]","InChI":"InChI=1S/2Cm.3O/q2*+3;3*-2","InChIKey":"TYZFTGHDCPRRBH-UHFFFAOYSA-N","Average Mass":541.997,"Monoisotopic Mass":541.985}
{"CAS":"26976-72-7","Substance Name":"Aceburic acid [INN:DCF]","IUPAC Name":"4-(Acetyloxy)butanoic acid","Molecular Formula":"C6H10O4","SMILES":"CC(=O)OCCCC(O)=O","InChI":"InChI=1S/C6H10O4/c1-5(7)10-4-2-3-6(8)9/h2-4H2,1H3,(H,8,9)","InChIKey":"GOVNVPJYMDJYSR-UHFFFAOYSA-N","Average Mass":146.142,"Monoisotopic Mass":146.05791}
{"CAS":"62-44-2","Substance Name":"Phenacetin","IUPAC Name":"N-(4-Ethoxyphenyl)acetamide","Molecular Formula":"C10H13NO2","SMILES":"CCOC1=CC=C(NC(C)=O)C=C1","InChI":"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","InChIKey":"CPJSUEIXXCENMM-UHFFFAOYSA-N","Average Mass":179.219,"Monoisotopic Mass":179.09463}
{"CAS":"13563-60-5","Substance Name":"Norgesterone","IUPAC Name":"17-Hydroxy-17alpha-19-norpregna-5(10),20-dien-3-one","Molecular Formula":"C20H28O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C=C","InChI":"InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,16-18,22H,1,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1","InChIKey":"YPVUHOBTCWJYNQ-SLHNCBLASA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"622-37-7","Substance Name":"Phenylazide","IUPAC Name":"Azidobenzene","Molecular Formula":"C6H5N3","SMILES":"[N-]=[N+]=NC1=CC=CC=C1","InChI":"InChI=1S/C6H5N3/c7-9-8-6-4-2-1-3-5-6/h1-5H","InChIKey":"CTRLRINCMYICJO-UHFFFAOYSA-N","Average Mass":119.127,"Monoisotopic Mass":119.04835}
{"CAS":"98-87-3","Substance Name":"Benzal chloride","IUPAC Name":"(Dichloromethyl)benzene","Molecular Formula":"C7H6Cl2","SMILES":"ClC(Cl)C1=CC=CC=C1","InChI":"InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H","InChIKey":"CAHQGWAXKLQREW-UHFFFAOYSA-N","Average Mass":161.03,"Monoisotopic Mass":159.98466}
{"CAS":"600-14-6","Substance Name":"2,3-Pentanedione","IUPAC Name":"Pentane-2,3-dione","Molecular Formula":"C5H8O2","SMILES":"CCC(=O)C(C)=O","InChI":"InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3","InChIKey":"TZMFJUDUGYTVRY-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"784118-64-5","Substance Name":"(αR)-N,α-Dipropylbenzeneethanamine","IUPAC Name":"(2R)-1-Phenyl-N-propylpentan-2-amine","Molecular Formula":"C14H23N","SMILES":"CCCN[C@H](CCC)CC1=CC=CC=C1","InChI":"InChI=1S/C14H23N/c1-3-8-14(15-11-4-2)12-13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3/t14-/m1/s1","InChIKey":"PBENSVGEGPJNFJ-CQSZACIVSA-N","Average Mass":205.345,"Monoisotopic Mass":205.18305}
{"CAS":"137-32-6","Substance Name":"2-Methyl-1-butanol","IUPAC Name":"2-Methylbutan-1-ol","Molecular Formula":"C5H12O","SMILES":"CCC(C)CO","InChI":"InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3","InChIKey":"QPRQEDXDYOZYLA-UHFFFAOYSA-N","Average Mass":88.15,"Monoisotopic Mass":88.08881}
{"CAS":"43061-13-8","Substance Name":"(-)-1-(2,5-Dimethoxy-4-methylphenyl)-2-aminopropane","IUPAC Name":"(2R)-1-(2,5-Dimethoxy-4-methylphenyl)propan-2-amine","Molecular Formula":"C12H19NO2","SMILES":"COC1=CC(C)=C(OC)C=C1C[C@@H](C)N","InChI":"InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3/t9-/m1/s1","InChIKey":"NTJQREUGJKIARY-SECBINFHSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"3258-84-2","Substance Name":"Acetylfentanyl","IUPAC Name":"N-Phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide","Molecular Formula":"C21H26N2O","SMILES":"CC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H26N2O/c1-18(24)23(20-10-6-3-7-11-20)21-13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-17H2,1H3","InChIKey":"FYIUUQUPOKIKNI-UHFFFAOYSA-N","Average Mass":322.452,"Monoisotopic Mass":322.20451}
{"CAS":"80195-36-4","Substance Name":"Cefdaloxime","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C14H15N5O6S2","SMILES":"[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\\C1=CSC(N)=N1)C(O)=O","InChI":"InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1","InChIKey":"HOGISBSFFHDTRM-GHXIOONMSA-N","Average Mass":413.42,"Monoisotopic Mass":413.04638}
{"CAS":"32131-17-2","Substance Name":"Poly[imino(1,6-dioxo-1,6-hexanediyl)imino-1,6-hexanediyl]","Molecular Formula":"(C12H22N2O2)n","SMILES":"*-CCCCCCNC(=O)CCCCC(=O)N-* |$star_e;;;;;;;;;;;;;;;;;star_e$,lp:7:1,9:2,15:2,16:1,Sg:n:9,15,0,1,2,3,4,5,6,7,8,10,11,12,13,14,16,17::ht|"}
{"CAS":"23290-26-8","Substance Name":"Avenasterol","IUPAC Name":"(9xi,24Z)-5alpha-Stigmasta-7,24(28)-dien-3beta-ol","Molecular Formula":"C29H48O","SMILES":"C\\C=C(\\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C","InChI":"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27?,28+,29-/m1/s1","InChIKey":"MCWVPSBQQXUCTB-SLPSUXHFSA-N","Average Mass":412.702,"Monoisotopic Mass":412.37052}
{"CAS":"90109-61-8","Substance Name":"2-(3,5-Diethoxy-4-methoxyphenyl)ethanamine","IUPAC Name":"2-(3,5-Diethoxy-4-methoxyphenyl)ethan-1-amine","Molecular Formula":"C13H21NO3","SMILES":"CCOC1=CC(CCN)=CC(OCC)=C1OC","InChI":"InChI=1S/C13H21NO3/c1-4-16-11-8-10(6-7-14)9-12(17-5-2)13(11)15-3/h8-9H,4-7,14H2,1-3H3","InChIKey":"ROKMKYBLAPLLER-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"494-03-1","Substance Name":"Chlornaphazine","IUPAC Name":"N,N-Bis(2-chloroethyl)naphthalen-2-amine","Molecular Formula":"C14H15Cl2N","SMILES":"ClCCN(CCCl)C1=CC=C2C=CC=CC2=C1","InChI":"InChI=1S/C14H15Cl2N/c15-7-9-17(10-8-16)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11H,7-10H2","InChIKey":"XCDXSSFOJZZGQC-UHFFFAOYSA-N","Average Mass":268.18,"Monoisotopic Mass":267.05815}
{"CAS":"127-17-3","Substance Name":"Pyruvic acid","IUPAC Name":"2-Oxopropanoic acid","Molecular Formula":"C3H4O3","SMILES":"CC(=O)C(O)=O","InChI":"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","InChIKey":"LCTONWCANYUPML-UHFFFAOYSA-N","Average Mass":88.062,"Monoisotopic Mass":88.01604}
{"CAS":"512784-93-9","Substance Name":"SRX246","Molecular Formula":"C42H49N5O5","SMILES":"C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\\C=C\\C2=CC=CC=C2)[C@H](N2[C@H](COC2=O)C2=CC=CC=C2)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1","InChIKey":"FJUKOXWSIGULLE-JVOQCOEYSA-N","Average Mass":703.884,"Monoisotopic Mass":703.37337}
{"CAS":"92-61-5","Substance Name":"Scopoletin","IUPAC Name":"7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one","Molecular Formula":"C10H8O4","SMILES":"COC1=C(O)C=C2OC(=O)C=CC2=C1","InChI":"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3","InChIKey":"RODXRVNMMDRFIK-UHFFFAOYSA-N","Average Mass":192.17,"Monoisotopic Mass":192.04226}
{"CAS":"65701-06-6","Substance Name":"4,4'-Carbonyldi(benzene-1,2-dicarboxylic acid)--4,4'-methylenedianiline (1/1)","IUPAC Name":"4,4'-Carbonyldi(benzene-1,2-dicarboxylic acid)--4,4'-methylenedianiline (1/1)","Molecular Formula":"C30H24N2O9","SMILES":"NC1=CC=C(CC2=CC=C(N)C=C2)C=C1.OC(=O)C1=C(C=C(C=C1)C(=O)C1=CC(C(O)=O)=C(C=C1)C(O)=O)C(O)=O","InChI":"InChI=1S/C17H10O9.C13H14N2/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-8H,9,14-15H2","InChIKey":"JIGWKLSFONMHKI-UHFFFAOYSA-N","Average Mass":556.527,"Monoisotopic Mass":556.14818}
{"CAS":"67-78-7","Substance Name":"Triamcinolone diacetate","IUPAC Name":"9-Fluoro-11,17-dihydroxy-3,20-dioxo-11beta,16alpha-pregna-1,4-diene-16,21-diyl diacetate","Molecular Formula":"C25H31FO8","SMILES":"[H][C@@]12C[C@@H](OC(C)=O)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1","InChIKey":"XGMPVBXKDAHORN-RBWIMXSLSA-N","Average Mass":478.513,"Monoisotopic Mass":478.2003}
{"CAS":"NOCAS_866422","Substance Name":"4-Methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","IUPAC Name":"4-Methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C18H26O2","SMILES":"CCC=C(C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C","InChI":"InChI=1/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3","InChIKey":"YUGWDVYLFSETPE-UHFFFAOYSA-N","Average Mass":274.404,"Monoisotopic Mass":274.19328}
{"CAS":"34717-03-8","Substance Name":"Magnesium orotate","IUPAC Name":"Magnesium bis(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate)","Molecular Formula":"C10H6MgN4O8","SMILES":"[Mg++].[O-]C(=O)C1=CC(=O)NC(=O)N1.[O-]C(=O)C1=CC(=O)NC(=O)N1","InChI":"InChI=1S/2C5H4N2O4.Mg/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2","InChIKey":"QWLHYYKDLOVBNV-UHFFFAOYSA-L","Average Mass":334.483,"Monoisotopic Mass":334.0036}
{"CAS":"10036-47-2","Substance Name":"Nitrogen fluoride (N2F4)","IUPAC Name":"Tetrafluorohydrazine","Molecular Formula":"F4N2","SMILES":"FN(F)N(F)F","InChI":"InChI=1S/F4N2/c1-5(2)6(3)4","InChIKey":"GFADZIUESKAXAK-UHFFFAOYSA-N","Average Mass":104.008,"Monoisotopic Mass":103.99976}
{"CAS":"79350-37-1","Substance Name":"Cefixime","IUPAC Name":"(6R,7R)-7-({(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H15N5O7S2","SMILES":"NC1=NC(=CS1)C(=N\\OCC(O)=O)\\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1","InChIKey":"OKBVVJOGVLARMR-QSWIMTSFSA-N","Average Mass":453.44,"Monoisotopic Mass":453.04129}
{"CAS":"815610-63-0","Substance Name":"Ustekinumab"}
{"CAS":"128549-96-2","Substance Name":"Agatoxin 489","IUPAC Name":"N-(20-Amino-4-hydroxy-4,8,12,17-tetraazaicosan-1-yl)-2-(1H-indol-3-yl)acetamide","Molecular Formula":"C26H47N7O2","SMILES":"NCCCNCCCCNCCCNCCCN(O)CCCNC(=O)CC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C26H47N7O2/c27-11-5-14-28-12-3-4-13-29-15-6-16-30-17-7-19-33(35)20-8-18-31-26(34)21-23-22-32-25-10-2-1-9-24(23)25/h1-2,9-10,22,28-30,32,35H,3-8,11-21,27H2,(H,31,34)","InChIKey":"LIURIBSBVUMOJS-UHFFFAOYSA-N","Average Mass":489.709,"Monoisotopic Mass":489.37912}
{"CAS":"6980-18-3","Substance Name":"Kasugamycin","IUPAC Name":"(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 2-amino-4-{[carboxy(imino)methyl]amino}-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranoside","Molecular Formula":"C14H25N3O9","SMILES":"[H][C@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@H](C[C@@H]1N)NC(=N)C(O)=O","InChI":"InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1","InChIKey":"PVTHJAPFENJVNC-MHRBZPPQSA-N","Average Mass":379.366,"Monoisotopic Mass":379.15908}
{"CAS":"692-50-2","Substance Name":"2-Butyne, 1,1,1,4,4,4-hexafluoro-","IUPAC Name":"1,1,1,4,4,4-Hexafluorobut-2-yne","Molecular Formula":"C4F6","SMILES":"FC(F)(F)C#CC(F)(F)F","InChI":"InChI=1S/C4F6/c5-3(6,7)1-2-4(8,9)10","InChIKey":"WBCLXFIDEDJGCC-UHFFFAOYSA-N","Average Mass":162.034,"Monoisotopic Mass":161.99042}
{"CAS":"137-42-8","Substance Name":"Metam-sodium","IUPAC Name":"Sodium methylcarbamodithioate","Molecular Formula":"C2H4NNaS2","SMILES":"[Na+].CNC([S-])=S","InChI":"InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1","InChIKey":"AFCCDDWKHLHPDF-UHFFFAOYSA-M","Average Mass":129.17,"Monoisotopic Mass":128.96829}
{"CAS":"548472-68-0","Substance Name":"Nutlin 3","IUPAC Name":"4-[(4R,5S)-4,5-Bis(4-chlorophenyl)-2-{4-methoxy-2-[(propan-2-yl)oxy]phenyl}-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one","Molecular Formula":"C30H30Cl2N4O4","SMILES":"COC1=CC(OC(C)C)=C(C=C1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/s2","InChIKey":"BDUHCSBCVGXTJM-YBFHJACQNA-N","Average Mass":581.49,"Monoisotopic Mass":580.16441}
{"CAS":"118-61-6","Substance Name":"Ethyl salicylate","IUPAC Name":"Ethyl 2-hydroxybenzoate","Molecular Formula":"C9H10O3","SMILES":"CCOC(=O)C1=C(O)C=CC=C1","InChI":"InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3","InChIKey":"GYCKQBWUSACYIF-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"103963-66-2","Substance Name":"alpha-Methylthiofentanyl","IUPAC Name":"N-Phenyl-N-{1-[1-(thiophen-2-yl)propan-2-yl]piperidin-4-yl}propanamide","Molecular Formula":"C21H28N2OS","SMILES":"CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CS1)C1=CC=CC=C1","InChI":"InChI=1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3","InChIKey":"YPOXDUYRRSUFFG-UHFFFAOYSA-N","Average Mass":356.53,"Monoisotopic Mass":356.19223}
{"CAS":"480-56-8","Substance Name":"Lecanoric acid","IUPAC Name":"4-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoic acid","Molecular Formula":"C16H14O7","SMILES":"CC1=CC(O)=CC(O)=C1C(=O)OC1=CC(O)=C(C(O)=O)C(C)=C1","InChI":"InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)","InChIKey":"HEMSJKZDHNSSEW-UHFFFAOYSA-N","Average Mass":318.281,"Monoisotopic Mass":318.07395}
{"CAS":"103729-13-1","Substance Name":"(6R,10bS)-1,2,3,5,6,10b-Hexahydro-6-[4-(methylthio)phenyl]pyrrolo[2,1-a]isoquinoline","IUPAC Name":"(6R,10bS)-6-[4-(Methylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline","Molecular Formula":"C19H21NS","SMILES":"CSC1=CC=C(C=C1)[C@H]1CN2CCC[C@H]2C2=C1C=CC=C2","InChI":"InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1","InChIKey":"YVKDUIAAPBKHMJ-MOPGFXCFSA-N","Average Mass":295.44,"Monoisotopic Mass":295.13947}
{"CAS":"2011-67-8","Substance Name":"Nimetazepam","IUPAC Name":"1-Methyl-7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H13N3O3","SMILES":"CN1C2=CC=C(C=C2C(=NCC1=O)C1=CC=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","InChIKey":"GWUSZQUVEVMBPI-UHFFFAOYSA-N","Average Mass":295.298,"Monoisotopic Mass":295.09569}
{"CAS":"13669-70-0","Substance Name":"Nefopam","IUPAC Name":"5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine","Molecular Formula":"C17H19NO","SMILES":"CN1CCOC(C2=CC=CC=C2)C2=C(C1)C=CC=C2","InChI":"InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3","InChIKey":"RGPDEAGGEXEMMM-UHFFFAOYSA-N","Average Mass":253.345,"Monoisotopic Mass":253.14666}
{"CAS":"7450-69-3","Substance Name":"Phosphorodiamidic acid, phenyl ester","IUPAC Name":"Phenyl phosphorodiamidate","Molecular Formula":"C6H9N2O2P","SMILES":"NP(N)(=O)OC1=CC=CC=C1","InChI":"InChI=1S/C6H9N2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H4,7,8,9)","InChIKey":"AYRRNFHDJUXLEQ-UHFFFAOYSA-N","Average Mass":172.124,"Monoisotopic Mass":172.04017}
{"CAS":"176-64-7","Substance Name":"8-Azaspiro[4.5]decane","IUPAC Name":"8-Azaspiro[4.5]decane","Molecular Formula":"C9H17N","SMILES":"C1CCC2(C1)CCNCC2","InChI":"InChI=1S/C9H17N/c1-2-4-9(3-1)5-7-10-8-6-9/h10H,1-8H2","InChIKey":"AXMNGEUJXLXFRY-UHFFFAOYSA-N","Average Mass":139.242,"Monoisotopic Mass":139.1361}
{"CAS":"53-73-6","Substance Name":"Angiotensin amide","IUPAC Name":"L-Asparaginyl-L-arginyl-L-valyl-L-tyrosyl-L-valyl-L-histidyl-L-prolyl-L-phenylalanine","Molecular Formula":"C49H70N14O11","SMILES":"CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C49H70N14O11/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1","InChIKey":"JYPVVOOBQVVUQV-CGHBYZBKSA-N","Average Mass":1031.186,"Monoisotopic Mass":1030.53485}
{"CAS":"358-72-5","Substance Name":"3,3-Dimethylallyl pyrophosphate","IUPAC Name":"3-Methylbut-2-en-1-yl trihydrogen diphosphate","Molecular Formula":"C5H12O7P2","SMILES":"CC(C)=CCOP(O)(=O)OP(O)(O)=O","InChI":"InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)","InChIKey":"CBIDRCWHNCKSTO-UHFFFAOYSA-N","Average Mass":246.092,"Monoisotopic Mass":246.00583}
{"CAS":"75-61-6","Substance Name":"Dibromodifluoromethane","IUPAC Name":"Dibromo(difluoro)methane","Molecular Formula":"CBr2F2","SMILES":"FC(F)(Br)Br","InChI":"InChI=1S/CBr2F2/c2-1(3,4)5","InChIKey":"AZSZCFSOHXEJQE-UHFFFAOYSA-N","Average Mass":209.816,"Monoisotopic Mass":207.83348}
{"CAS":"627-21-4","Substance Name":"Pent-2-yne","IUPAC Name":"Pent-2-yne","Molecular Formula":"C5H8","SMILES":"CCC#CC","InChI":"InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3","InChIKey":"NKTDTMONXHODTI-UHFFFAOYSA-N","Average Mass":68.119,"Monoisotopic Mass":68.0626}
{"CAS":"536-24-3","Substance Name":"Ethylnorepinephrine","IUPAC Name":"4-(2-Amino-1-hydroxybutyl)benzene-1,2-diol","Molecular Formula":"C10H15NO3","SMILES":"CCC(N)C(O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3","InChIKey":"LENNRXOJHWNHSD-UHFFFAOYSA-N","Average Mass":197.234,"Monoisotopic Mass":197.10519}
{"CAS":"121-19-7","Substance Name":"4-Hydroxy-3-nitrophenylarsonic acid","IUPAC Name":"(4-Hydroxy-3-nitrophenyl)arsonic acid","Molecular Formula":"C6H6AsNO6","SMILES":"OC1=C(C=C(C=C1)[As](O)(O)=O)[N+]([O-])=O","InChI":"InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)","InChIKey":"XMVJITFPVVRMHC-UHFFFAOYSA-N","Average Mass":263.037,"Monoisotopic Mass":262.94111}
{"CAS":"209799-67-7","Substance Name":"Forodesine","IUPAC Name":"7-[(2S,3S,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one","Molecular Formula":"C11H14N4O4","SMILES":"OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1NC=NC2=O","InChI":"InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1","InChIKey":"IWKXDMQDITUYRK-KUBHLMPHSA-N","Average Mass":266.257,"Monoisotopic Mass":266.1015}
{"CAS":"20594-83-6","Substance Name":"Nalbuphine","IUPAC Name":"17-(Cyclobutylmethyl)-5alpha-4,5-epoxymorphinan-3,6alpha,14-triol","Molecular Formula":"C21H27NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CCC3)[C@H](C4)[C@]1(O)CC[C@@H]2O","InChI":"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1","InChIKey":"NETZHAKZCGBWSS-CEDHKZHLSA-N","Average Mass":357.45,"Monoisotopic Mass":357.19401}
{"CAS":"865-47-4","Substance Name":"2-Methyl-2-propanol, potassium salt","IUPAC Name":"Potassium 2-methylpropan-2-olate","Molecular Formula":"C4H9KO","SMILES":"[K+].CC(C)(C)[O-]","InChI":"InChI=1S/C4H9O.K/c1-4(2,3)5;/h1-3H3;/q-1;+1","InChIKey":"LPNYRYFBWFDTMA-UHFFFAOYSA-N","Average Mass":112.213,"Monoisotopic Mass":112.02905}
{"CAS":"2061-86-1","Substance Name":"(3beta,17beta)-17-Methylandrost-5-ene-3,17-diol 3,17-diacetate","IUPAC Name":"17-Methyl-3beta,17beta-androst-5-ene-3,17-diyl diacetate","Molecular Formula":"C24H36O4","SMILES":"[H][C@@]12CC[C@](C)(OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(C)=O","InChI":"InChI=1S/C24H36O4/c1-15(25)27-18-8-11-22(3)17(14-18)6-7-19-20(22)9-12-23(4)21(19)10-13-24(23,5)28-16(2)26/h6,18-21H,7-14H2,1-5H3/t18-,19+,20-,21-,22-,23-,24-/m0/s1","InChIKey":"HHCVPHSEENQSLU-IWMXCVPLSA-N","Average Mass":388.548,"Monoisotopic Mass":388.26136}
{"CAS":"66194-36-3","Substance Name":"6-(3,4-Dihydrospiro(naphthalene-1(2H),4'-piperidin)-1'-yl)-4,4-diphenyl-3-hexanone","IUPAC Name":"6-(3,4-Dihydro-2H-spiro[naphthalene-1,4'-piperidin]-1'-yl)-4,4-diphenylhexan-3-one","Molecular Formula":"C32H37NO","SMILES":"CCC(=O)C(CCN1CCC2(CCCC3=C2C=CC=C3)CC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C32H37NO/c1-2-30(34)32(27-14-5-3-6-15-27,28-16-7-4-8-17-28)22-25-33-23-20-31(21-24-33)19-11-13-26-12-9-10-18-29(26)31/h3-10,12,14-18H,2,11,13,19-25H2,1H3","InChIKey":"ZVFXEHSJPKPKDW-UHFFFAOYSA-N","Average Mass":451.654,"Monoisotopic Mass":451.28751}
{"CAS":"13536-90-8","Substance Name":"Californium chloride (CfCl3)","IUPAC Name":"Californium trichloride","Molecular Formula":"CfCl3","SMILES":"Cl[Cf](Cl)Cl","InChI":"InChI=1S/Cf.3ClH/h;3*1H/q+3;;;/p-3","InChIKey":"SXTGCRCJBXYIFT-UHFFFAOYSA-K","Average Mass":357.35,"Monoisotopic Mass":355.907}
{"CAS":"NOCAS_1031595","Substance Name":"Eugenodilol","Molecular Formula":"C22H29NO5","SMILES":"COC1=C(OCCNCC(O)COC2=C(OC)C=C(CC=C)C=C2)C=CC=C1","InChI":"InChI=1/C22H29NO5/c1-4-7-17-10-11-21(22(14-17)26-3)28-16-18(24)15-23-12-13-27-20-9-6-5-8-19(20)25-2/h4-6,8-11,14,18,23-24H,1,7,12-13,15-16H2,2-3H3","InChIKey":"NWFVEPJYORHHOG-UHFFFAOYNA-N","Average Mass":387.476,"Monoisotopic Mass":387.20457}
{"CAS":"7791-25-5","Substance Name":"Sulfuryl chloride","IUPAC Name":"Sulfuryl dichloride","Molecular Formula":"Cl2O2S","SMILES":"ClS(Cl)(=O)=O","InChI":"InChI=1S/Cl2O2S/c1-5(2,3)4","InChIKey":"YBBRCQOCSYXUOC-UHFFFAOYSA-N","Average Mass":134.96,"Monoisotopic Mass":133.89961}
{"CAS":"79356-08-4","Substance Name":"Maduramicin alpha","Molecular Formula":"C47H80O17","SMILES":"[H][C@@]1(C[C@H](O[C@@H]2C[C@H](OC)[C@@H](OC)[C@H](C)O2)[C@@]([H])(O1)[C@]1(C)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@]2([H])O[C@](O)(CC(O)=O)[C@@H](C)[C@H](OC)[C@H]2OC)O1)[C@@]1([H])O[C@](C)(O)[C@H](C)C[C@@H]1C","InChI":"InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+/m0/s1","InChIKey":"RWVUEZAROXKXRT-VQLSFVLHSA-N","Average Mass":917.14,"Monoisotopic Mass":916.53955}
{"CAS":"65634-39-1","Substance Name":"4,4'-((1R,2S)-1-Methyl-2-(2,2,2-trifluoroethyl)ethylene)bis(2-fluorophenol)","Molecular Formula":"C17H15F5O2","SMILES":"C[C@H]([C@H](CC(F)(F)F)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1","InChI":"InChI=1S/C17H15F5O2/c1-9(10-2-4-15(23)13(18)6-10)12(8-17(20,21)22)11-3-5-16(24)14(19)7-11/h2-7,9,12,23-24H,8H2,1H3/t9-,12-/m0/s1","InChIKey":"PRRSFMGODMUPJN-CABZTGNLSA-N","Average Mass":346.297,"Monoisotopic Mass":346.09922}
{"CAS":"691876-73-0","Substance Name":"2-Methyl-3,4-methylenedioxyamphetamine","IUPAC Name":"1-(4-Methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C11H15NO2","SMILES":"CC(N)CC1=C(C)C2=C(OCO2)C=C1","InChI":"InChI=1/C11H15NO2/c1-7(12)5-9-3-4-10-11(8(9)2)14-6-13-10/h3-4,7H,5-6,12H2,1-2H3","InChIKey":"WVACHJAKQMSYSU-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"197640-46-3","Substance Name":"Erinacine I","Molecular Formula":"C22H32O4","SMILES":"[H][C@]12C[C@H]3O[C@](O)(C(COC(C)=O)=C3)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21","InChI":"InChI=1S/C22H32O4/c1-13(2)17-6-7-20(4)8-9-21(5)18(19(17)20)11-16-10-15(12-25-14(3)23)22(21,24)26-16/h10,13,16,18,24H,6-9,11-12H2,1-5H3/t16-,18+,20+,21+,22+/m0/s1","InChIKey":"GPAMPEGCBMZSIQ-QXPVWKFPSA-N","Average Mass":360.494,"Monoisotopic Mass":360.23006}
{"CAS":"13306-05-3","Substance Name":"Cyanidin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyran-1-ium","Molecular Formula":"C15H11O6","SMILES":"OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1","InChIKey":"VEVZSMAEJFVWIL-UHFFFAOYSA-O","Average Mass":287.246,"Monoisotopic Mass":287.05501}
{"CAS":"533-96-0","Substance Name":"Sodium sesquicarbonate","IUPAC Name":"Sodium carbonate hydrogen carbonate (3/1/1)","Molecular Formula":"C2HNa3O6","SMILES":"[Na+].[Na+].[Na+].OC([O-])=O.[O-]C([O-])=O","InChI":"InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;/q;;3*+1/p-3","InChIKey":"WCTAGTRAWPDFQO-UHFFFAOYSA-K","Average Mass":189.993,"Monoisotopic Mass":189.94662}
{"CAS":"62316-46-5","Substance Name":"4-Oxo-1,2-tetraazadien-2-ium-1-ide","Molecular Formula":"N4O","SMILES":"[N-]=[N+]=NN=O","InChI":"InChI=1S/N4O/c1-2-3-4-5","InChIKey":"LHKVDVFVJMYULK-UHFFFAOYSA-N","Average Mass":72.027,"Monoisotopic Mass":72.00721}
{"CAS":"210302-17-3","Substance Name":"BAM 15"}
{"CAS":"19213-70-8","Substance Name":"Acetyltaurine","IUPAC Name":"2-Acetamidoethane-1-sulfonic acid","Molecular Formula":"C4H9NO4S","SMILES":"CC(=O)NCCS(O)(=O)=O","InChI":"InChI=1S/C4H9NO4S/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)","InChIKey":"CXJAAWRLVGAKDV-UHFFFAOYSA-N","Average Mass":167.18,"Monoisotopic Mass":167.02523}
{"CAS":"99-15-0","Substance Name":"N-Acetylleucine","IUPAC Name":"N-Acetylleucine","Molecular Formula":"C8H15NO3","SMILES":"CC(C)CC(NC(C)=O)C(O)=O","InChI":"InChI=1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)","InChIKey":"WXNXCEHXYPACJF-UHFFFAOYSA-N","Average Mass":173.212,"Monoisotopic Mass":173.10519}
{"CAS":"79-46-9","Substance Name":"2-Nitropropane","IUPAC Name":"2-Nitropropane","Molecular Formula":"C3H7NO2","SMILES":"CC(C)[N+]([O-])=O","InChI":"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3","InChIKey":"FGLBSLMDCBOPQK-UHFFFAOYSA-N","Average Mass":89.094,"Monoisotopic Mass":89.04768}
{"CAS":"NOCAS_1031412","Substance Name":"Gmelanone","Molecular Formula":"C20H16O7","SMILES":"O=C1[C@@H]2CO[C@]1(CO[C@@H]2C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C20H16O7/c21-19-13-7-27-20(19,12-2-4-15-17(6-12)26-10-24-15)8-22-18(13)11-1-3-14-16(5-11)25-9-23-14/h1-6,13,18H,7-10H2/t13-,18-,20-/m1/s1","InChIKey":"NNFGXXXVGRYOSF-CFSSXQINSA-N","Average Mass":368.341,"Monoisotopic Mass":368.0896}
{"CAS":"115-68-4","Substance Name":"Sulfadicramide","IUPAC Name":"N-(4-Aminobenzene-1-sulfonyl)-3-methylbut-2-enamide","Molecular Formula":"C11H14N2O3S","SMILES":"CC(C)=CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)","InChIKey":"XRVJPLDTMUSSDE-UHFFFAOYSA-N","Average Mass":254.3,"Monoisotopic Mass":254.07251}
{"CAS":"17836-90-7","Substance Name":"Lithium (T-4)-tetrahydrogallate(1-)","Molecular Formula":"GaH4Li","SMILES":"[H-].[H-].[H-].[H-].[Li+].[Ga+3]","InChI":"InChI=1S/Ga.Li.4H/q+3;+1;4*-1","InChIKey":"GXOXHSCECCNEPU-UHFFFAOYSA-N","Average Mass":80.7,"Monoisotopic Mass":79.97288}
{"CAS":"1308-31-2","Substance Name":"Chromite (Cr2FeO4)"}
{"CAS":"14323-06-9","Substance Name":"Tris(2,2′-bipyridyl)ruthenium(II) chloride","IUPAC Name":"Tris(2,2'-bipyridine-kappa~2~N~1~,N~1'~)ruthenium(2+) dichloride","Molecular Formula":"C30H24Cl2N6Ru","SMILES":"[Cl-].[Cl-].[Ru++].C1=CC=C(N=C1)C1=CC=CC=N1.C1=CC=C(N=C1)C1=CC=CC=N1.C1=CC=C(N=C1)C1=CC=CC=N1","InChI":"InChI=1S/3C10H8N2.2ClH.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h3*1-8H;2*1H;/q;;;;;+2/p-2","InChIKey":"SJFYGUKHUNLZTK-UHFFFAOYSA-L","Average Mass":640.53,"Monoisotopic Mass":640.04829}
{"CAS":"7440-09-7","Substance Name":"Potassium","IUPAC Name":"Potassium","Molecular Formula":"K","SMILES":"[K]","InChI":"InChI=1S/K","InChIKey":"ZLMJMSJWJFRBEC-UHFFFAOYSA-N","Average Mass":39.0983,"Monoisotopic Mass":38.96371}
{"CAS":"82-71-3","Substance Name":"1,3-Benzenediol, 2,4,6-trinitro-","IUPAC Name":"2,4,6-Trinitrobenzene-1,3-diol","Molecular Formula":"C6H3N3O8","SMILES":"OC1=C(C(O)=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H","InChIKey":"IXHMHWIBCIYOAZ-UHFFFAOYSA-N","Average Mass":245.103,"Monoisotopic Mass":244.99201}
{"CAS":"144-14-9","Substance Name":"Anileridine","IUPAC Name":"Ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C22H28N2O2","SMILES":"CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3","InChIKey":"LKYQLAWMNBFNJT-UHFFFAOYSA-N","Average Mass":352.478,"Monoisotopic Mass":352.21508}
{"CAS":"7488-55-3","Substance Name":"Stannous sulfate","Molecular Formula":"O4SSn","SMILES":"[Sn++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S.Sn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2","InChIKey":"OBBXFSIWZVFYJR-UHFFFAOYSA-L","Average Mass":214.77,"Monoisotopic Mass":215.85393}
{"CAS":"15390-83-7","Substance Name":"Borate (BO45-), tetrahydrogen","IUPAC Name":"Tetrahydroxidoborate(1-)","Molecular Formula":"BH4O4","SMILES":"O[B-](O)(O)O","InChI":"InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1","InChIKey":"KCFLOKKYWBPKFN-UHFFFAOYSA-N","Average Mass":78.84,"Monoisotopic Mass":79.02081}
{"CAS":"469-28-3","Substance Name":"1,4-bis(3,4-dimethoxyphenyl)dihydro-1h,3h-furo[3,4-c]furan-3a(4h)-ol","IUPAC Name":"1,4-Bis(3,4-dimethoxyphenyl)dihydro-1H,3H-furo[3,4-c]furan-3a(4H)-ol","Molecular Formula":"C22H26O7","SMILES":"COC1=C(OC)C=C(C=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(OC)C=C1","InChI":"InChI=1S/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3","InChIKey":"MEIWPHMJWJAVIY-UHFFFAOYSA-N","Average Mass":402.443,"Monoisotopic Mass":402.16785}
{"CAS":"7787-52-2","Substance Name":"Beryllium hydride (BeH2)","Molecular Formula":"BeH2","SMILES":"[H][Be][H]","InChI":"InChI=1S/Be.2H","InChIKey":"RWASOQSEFLDYLC-UHFFFAOYSA-N","Average Mass":11.028,"Monoisotopic Mass":11.02783}
{"CAS":"330-95-0","Substance Name":"1,3-Bis(4-nitrophenyl)urea 4,6-dimethylpyrimidin-2-ol (1:1)","IUPAC Name":"N,N'-Bis(4-nitrophenyl)urea--4,6-dimethylpyrimidin-2(1H)-one (1/1)","Molecular Formula":"C19H18N6O6","SMILES":"CC1=CC(C)=NC(=O)N1.[O-][N+](=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1","InChI":"InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)","InChIKey":"UKHWDRMMMYWSFL-UHFFFAOYSA-N","Average Mass":426.389,"Monoisotopic Mass":426.12878}
{"CAS":"83928-76-1","Substance Name":"Gepirone","IUPAC Name":"4,4-Dimethyl-1-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}piperidine-2,6-dione","Molecular Formula":"C19H29N5O2","SMILES":"CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1","InChI":"InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3","InChIKey":"QOIGKGMMAGJZNZ-UHFFFAOYSA-N","Average Mass":359.474,"Monoisotopic Mass":359.23212}
{"CAS":"21453-69-0","Substance Name":"4,4'-(Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxyphenol)","IUPAC Name":"4,4'-[(1S,3aR,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxyphenol)","Molecular Formula":"C22H26O8","SMILES":"[H][C@]12CO[C@]([H])(C3=CC(OC)=C(O)C(OC)=C3)[C@@]1([H])COC2([H])C1=CC(OC)=C(O)C(OC)=C1","InChI":"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22?/m0/s1","InChIKey":"KOWMJRJXZMEZLD-VGBAVMOLSA-N","Average Mass":418.442,"Monoisotopic Mass":418.16277}
{"CAS":"138873-80-0","Substance Name":"3-MeO-PCMo","Molecular Formula":"C17H25NO2","SMILES":"COC1=CC=CC(=C1)C1(CCCCC1)N1CCOCC1","InChI":"InChI=1S/C17H25NO2/c1-19-16-7-5-6-15(14-16)17(8-3-2-4-9-17)18-10-12-20-13-11-18/h5-7,14H,2-4,8-13H2,1H3","InChIKey":"BOGOEDFWPOXWQE-UHFFFAOYSA-N","Average Mass":275.392,"Monoisotopic Mass":275.18853}
{"CAS":"125-64-4","Substance Name":"Methyprylon","IUPAC Name":"3,3-Diethyl-5-methylpiperidine-2,4-dione","Molecular Formula":"C10H17NO2","SMILES":"CCC1(CC)C(=O)NCC(C)C1=O","InChI":"InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)","InChIKey":"SIDLZWOQUZRBRU-UHFFFAOYSA-N","Average Mass":183.251,"Monoisotopic Mass":183.12593}
{"CAS":"72822-12-9","Substance Name":"Dapiprazole","IUPAC Name":"3-{2-[4-(2-Methylphenyl)piperazin-1-yl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine","Molecular Formula":"C19H27N5","SMILES":"CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1","InChI":"InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3","InChIKey":"RFWZESUMWJKKRN-UHFFFAOYSA-N","Average Mass":325.46,"Monoisotopic Mass":325.22665}
{"CAS":"17257-71-5","Substance Name":"(-)-Mosher's acid","IUPAC Name":"(2S)-3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid","Molecular Formula":"C10H9F3O3","SMILES":"COC(C(O)=O)(C1=CC=CC=C1)C(F)(F)F","InChI":"InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/t9-/m0/s1","InChIKey":"JJYKJUXBWFATTE-VIFPVBQESA-N","Average Mass":234.174,"Monoisotopic Mass":234.05038}
{"CAS":"1310-14-1","Substance Name":"Goethite (Fe(OH)O)"}
{"CAS":"21293-29-8","Substance Name":"(+)-(S)-Abscisic acid","IUPAC Name":"(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid","Molecular Formula":"C15H20O4","SMILES":"C\\C(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O","InChI":"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","InChIKey":"JLIDBLDQVAYHNE-YKALOCIXSA-N","Average Mass":264.321,"Monoisotopic Mass":264.13616}
{"CAS":"1277-43-6","Substance Name":"Cobaltocene","IUPAC Name":"Cobalt(2+) dicyclopenta-2,4-dien-1-ide","Molecular Formula":"C10H10Co","SMILES":"[Co++].[CH-]1C=CC=C1.[CH-]1C=CC=C1","InChI":"InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2","InChIKey":"ILZSSCVGGYJLOG-UHFFFAOYSA-N","Average Mass":189.123,"Monoisotopic Mass":189.01144}
{"CAS":"865759-25-7","Substance Name":"Trelagliptin","IUPAC Name":"2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)-4-fluorobenzonitrile","Molecular Formula":"C18H20FN5O2","SMILES":"CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC(F)=C2)C#N)C1=O","InChI":"InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1","InChIKey":"IWYJYHUNXVAVAA-OAHLLOKOSA-N","Average Mass":357.389,"Monoisotopic Mass":357.1601}
{"CAS":"66771-43-5","Substance Name":"Molybdenum blue"}
{"CAS":"12331-76-9","Substance Name":"Chromium potassium peroxide (CrK3(O2)4)","Molecular Formula":"CrK3O8","SMILES":"[K+].[K+].[K+].[Cr+5].[O-][O-].[O-][O-].[O-][O-].[O-][O-]","InChI":"InChI=1S/Cr.3K.4O2/c;;;;4*1-2/q+5;3*+1;4*-2","InChIKey":"JSURYJVAXIVWCV-UHFFFAOYSA-N","Average Mass":297.283,"Monoisotopic Mass":296.79094}
{"CAS":"41429-52-1","Substance Name":"Norpatchoulenol","IUPAC Name":"(1R,4aR,6S,8aR)-8a,9,9-Trimethyl-4a,5,6,7,8,8a-hexahydro-1,6-methanonaphthalen-1(2H)-ol","Molecular Formula":"C14H22O","SMILES":"[H][C@]12CC[C@]3(C)[C@]([H])(C1)C=CC[C@@]3(O)C2(C)C","InChI":"InChI=1S/C14H22O/c1-12(2)10-6-8-13(3)11(9-10)5-4-7-14(12,13)15/h4-5,10-11,15H,6-9H2,1-3H3/t10-,11-,13+,14+/m0/s1","InChIKey":"OSQSDJNIURJARY-CDGCEXEKSA-N","Average Mass":206.329,"Monoisotopic Mass":206.16707}
{"CAS":"7685-44-1","Substance Name":"2-Amino-4-pentenoic acid","IUPAC Name":"2-Aminopent-4-enoic acid","Molecular Formula":"C5H9NO2","SMILES":"NC(CC=C)C(O)=O","InChI":"InChI=1/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","InChIKey":"WNNNWFKQCKFSDK-UHFFFAOYSA-N","Average Mass":115.132,"Monoisotopic Mass":115.06333}
{"CAS":"85-47-2","Substance Name":"Naphthalene-1-sulfonic acid","IUPAC Name":"Naphthalene-1-sulfonic acid","Molecular Formula":"C10H8O3S","SMILES":"OS(=O)(=O)C1=CC=CC2=C1C=CC=C2","InChI":"InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)","InChIKey":"PSZYNBSKGUBXEH-UHFFFAOYSA-N","Average Mass":208.23,"Monoisotopic Mass":208.01942}
{"CAS":"60-18-4","Substance Name":"L-Tyrosine","IUPAC Name":"L-Tyrosine","Molecular Formula":"C9H11NO3","SMILES":"N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","InChIKey":"OUYCCCASQSFEME-QMMMGPOBSA-N","Average Mass":181.191,"Monoisotopic Mass":181.07389}
{"CAS":"NOCAS_1337132","Substance Name":"Disulfanediol","Molecular Formula":"H2O2S2","SMILES":"OSSO","InChI":"InChI=1S/H2O2S2/c1-3-4-2/h1-2H","InChIKey":"JARODAOQOSWMRF-UHFFFAOYSA-N","Average Mass":98.13,"Monoisotopic Mass":97.94962}
{"CAS":"491-31-6","Substance Name":"1H-2-Benzopyran-1-one","IUPAC Name":"1H-2-Benzopyran-1-one","Molecular Formula":"C9H6O2","SMILES":"O=C1OC=CC2=CC=CC=C12","InChI":"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","InChIKey":"IQZZFVDIZRWADY-UHFFFAOYSA-N","Average Mass":146.145,"Monoisotopic Mass":146.03678}
{"CAS":"1313-82-2","Substance Name":"Disodium sulfide","IUPAC Name":"Disodium sulfide","Molecular Formula":"Na2S","SMILES":"[Na+].[Na+].[S--]","InChI":"InChI=1S/2Na.S/q2*+1;-2","InChIKey":"GRVFOGOEDUUMBP-UHFFFAOYSA-N","Average Mass":78.04,"Monoisotopic Mass":77.95161}
{"CAS":"1777-82-8","Substance Name":"2,4-Dichlorobenzyl alcohol","IUPAC Name":"(2,4-Dichlorophenyl)methanol","Molecular Formula":"C7H6Cl2O","SMILES":"OCC1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2","InChIKey":"DBHODFSFBXJZNY-UHFFFAOYSA-N","Average Mass":177.02,"Monoisotopic Mass":175.97957}
{"CAS":"3589-72-8","Substance Name":"6-Methoxyharmane","IUPAC Name":"6-Methoxy-1-methyl-9H-pyrido[3,4-b]indole","Molecular Formula":"C13H12N2O","SMILES":"COC1=CC=C2NC3=C(C)N=CC=C3C2=C1","InChI":"InChI=1S/C13H12N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-7,15H,1-2H3","InChIKey":"XYYVPBBISSKKQB-UHFFFAOYSA-N","Average Mass":212.252,"Monoisotopic Mass":212.09496}
{"CAS":"51260-48-1","Substance Name":"(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-one","IUPAC Name":"(4S,5S)-4,5-Dimethyl-1,3-dioxolan-2-one","Molecular Formula":"C5H8O3","SMILES":"C[C@@H]1OC(=O)O[C@H]1C","InChI":"InChI=1S/C5H8O3/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3/t3-,4-/m0/s1","InChIKey":"LWLOKSXSAUHTJO-IMJSIDKUSA-N","Average Mass":116.116,"Monoisotopic Mass":116.04734}
{"CAS":"6740-82-5","Substance Name":"2-(Ethylamino)-2-phenylcyclohexanone","Molecular Formula":"C14H19NO","SMILES":"CCNC1(CCCCC1=O)C1=CC=CC=C1","InChI":"InChI=1/C14H19NO/c1-2-15-14(11-7-6-10-13(14)16)12-8-4-3-5-9-12/h3-5,8-9,15H,2,6-7,10-11H2,1H3","InChIKey":"IDLSBAANXISGEI-UHFFFAOYNA-N","Average Mass":217.312,"Monoisotopic Mass":217.14666}
{"CAS":"110913-96-7","Substance Name":"N,N′-Bis[[3-[[(dimethylamino)carbonyl]oxy]-2-pyridinyl]methyl]-N,N,N′,N′-tetramethyl-1,9-nonanediaminium dibromide","Molecular Formula":"C31H52Br2N6O4","SMILES":"[Br-].[Br-].CN(C)C(=O)OC1=C(C[N+](C)(C)CCCCCCCCC[N+](C)(C)CC2=C(OC(=O)N(C)C)C=CC=N2)N=CC=C1","InChI":"InChI=1S/C31H52N6O4.2BrH/c1-34(2)30(38)40-28-18-16-20-32-26(28)24-36(5,6)22-14-12-10-9-11-13-15-23-37(7,8)25-27-29(19-17-21-33-27)41-31(39)35(3)4;;/h16-21H,9-15,22-25H2,1-8H3;2*1H/q+2;;/p-2","InChIKey":"AQIHLGWYYFRMKZ-UHFFFAOYSA-L","Average Mass":732.603,"Monoisotopic Mass":730.24168}
{"CAS":"13708-63-9","Substance Name":"Terbium fluoride (TbF3)","IUPAC Name":"Terbium(3+) trifluoride","Molecular Formula":"F3Tb","SMILES":"F[Tb](F)F","InChI":"InChI=1S/3FH.Tb/h3*1H;/q;;;+3/p-3","InChIKey":"LKNRQYTYDPPUOX-UHFFFAOYSA-K","Average Mass":215.92056,"Monoisotopic Mass":215.92056}
{"CAS":"124262-82-4","Substance Name":"Xylene cyanol","IUPAC Name":"2-{2,2-Bis[4-(dimethylamino)phenyl]ethyl}benzene-1-sulfonic acid","Molecular Formula":"C24H28N2O3S","SMILES":"CN(C)C1=CC=C(C=C1)C(CC1=CC=CC=C1S(O)(=O)=O)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C24H28N2O3S/c1-25(2)21-13-9-18(10-14-21)23(19-11-15-22(16-12-19)26(3)4)17-20-7-5-6-8-24(20)30(27,28)29/h5-16,23H,17H2,1-4H3,(H,27,28,29)","InChIKey":"MFEPWAJFBAHWAJ-UHFFFAOYSA-N","Average Mass":424.56,"Monoisotopic Mass":424.18206}
{"CAS":"181632-25-7","Substance Name":"6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline","IUPAC Name":"6-Chloro-5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-2,3-dihydro-1H-indole-1-carboxamide","Molecular Formula":"C21H19ClN4O2","SMILES":"CC1=CC2=C(C=C1Cl)N(CC2)C(=O)NC1=CN=C(OC2=CC=CN=C2C)C=C1","InChI":"InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)","InChIKey":"GIUZEIJUFOPTMR-UHFFFAOYSA-N","Average Mass":394.86,"Monoisotopic Mass":394.11965}
{"CAS":"192374-14-4","Substance Name":"Radafaxine","IUPAC Name":"(2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholin-2-ol","Molecular Formula":"C13H18ClNO2","SMILES":"C[C@@H]1NC(C)(C)CO[C@@]1(O)C1=CC(Cl)=CC=C1","InChI":"InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1","InChIKey":"RCOBKSKAZMVBHT-TVQRCGJNSA-N","Average Mass":255.74,"Monoisotopic Mass":255.10261}
{"CAS":"415952-70-4","Substance Name":"Isomigrastatin","IUPAC Name":"4-{(5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-Hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl}piperidine-2,6-dione","Molecular Formula":"C27H39NO7","SMILES":"CO[C@H]1\\C=C\\CC\\C=C\\C(=O)O[C@H]([C@@H](C)[C@@H]1O)C(\\C)=C\\[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1","InChI":"InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1","InChIKey":"TYTDEHCAAKKYOG-FEJRZXFSSA-N","Average Mass":489.609,"Monoisotopic Mass":489.27265}
{"CAS":"80663-95-2","Substance Name":"Iobenguane","IUPAC Name":"N-[(3-Iodophenyl)methyl]guanidine","Molecular Formula":"C8H10IN3","SMILES":"NC(=N)NCC1=CC(I)=CC=C1","InChI":"InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)","InChIKey":"PDWUPXJEEYOOTR-UHFFFAOYSA-N","Average Mass":275.093,"Monoisotopic Mass":274.99194}
{"CAS":"7440-13-3","Substance Name":"Protactinium","IUPAC Name":"Protactinium","Molecular Formula":"Pa","SMILES":"[Pa]","InChI":"InChI=1S/Pa","InChIKey":"XLROVYAPLOFLNU-UHFFFAOYSA-N","Average Mass":231.03588,"Monoisotopic Mass":231.03589}
{"CAS":"464-15-3","Substance Name":"Camphane","IUPAC Name":"1,7,7-Trimethylbicyclo[2.2.1]heptane","Molecular Formula":"C10H18","SMILES":"[H]C12CCC(C)(CC1)C2(C)C","InChI":"InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3","InChIKey":"BEWYHVAWEKZDPP-UHFFFAOYSA-N","Average Mass":138.254,"Monoisotopic Mass":138.14085}
{"CAS":"21102-49-8","Substance Name":"Pristinamycin IIB","IUPAC Name":"(3R,4R,5E,10E,12E,14S,26aR)-14-Hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetron\ne","Molecular Formula":"C28H37N3O7","SMILES":"[H][C@]12CCCN1C(=O)C1=COC(CC(=O)C[C@H](O)\\C=C(/C)\\C=C\\CNC(=O)\\C=C\\[C@@H](C)[C@H](OC2=O)C(C)C)=N1","InChI":"InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,23-,26-/m1/s1","InChIKey":"JOOMGSFOCRDAHL-WPZKFCHQSA-N","Average Mass":527.618,"Monoisotopic Mass":527.26315}
{"CAS":"12008-75-2","Substance Name":"Caesium dodecaborate","Molecular Formula":"B12Cs2H12","SMILES":"[Cs+].[Cs+].[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[B]933([H])[B]%1045([H])[B]6123[H]","InChI":"InChI=1S/B12H12.2Cs/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11;;/h1-12H;;/q;2*+1","InChIKey":"IGNJCZMXNOTTCW-UHFFFAOYSA-N","Average Mass":407.63,"Monoisotopic Mass":410.01537}
{"CAS":"13600-98-1","Substance Name":"Sodium cobaltinitrite","Molecular Formula":"CoN6Na5O12","SMILES":"[Na+].[Na+].[Na+].[Na+].[Na+].[Co+3].O=[N-]=O.O=[N-]=O.O=[N-]=O.O=[N-]=O.O=[N-]=O.O=[N-]=O","InChI":"InChI=1S/Co.6NO2.5Na/c;6*2-1-3;;;;;/q+3;6*-1;5*+1","InChIKey":"CFLXKHUDGGPXGA-UHFFFAOYSA-N","Average Mass":449.911,"Monoisotopic Mass":449.83836}
{"CAS":"NOCAS_1027194","Substance Name":"Methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C15H16Cl2O3","SMILES":"COC(=O)[C@@H]1[C@H]2CCC(CC1C1=CC=C(Cl)C(Cl)=C1)O2","InChI":"InChI=1S/C15H16Cl2O3/c1-19-15(18)14-10(7-9-3-5-13(14)20-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14H,3,5,7H2,1H3/t9?,10?,13-,14+/m1/s1","InChIKey":"DHXANQGCRAVCSQ-FEZLSPKCSA-N","Average Mass":315.19,"Monoisotopic Mass":314.04765}
{"CAS":"74-39-5","Substance Name":"Azo violet","IUPAC Name":"4-[(4-Nitrophenyl)diazenyl]benzene-1,3-diol","Molecular Formula":"C12H9N3O4","SMILES":"OC1=CC=C(N=NC2=CC=C(C=C2)[N+]([O-])=O)C(O)=C1","InChI":"InChI=1S/C12H9N3O4/c16-10-5-6-11(12(17)7-10)14-13-8-1-3-9(4-2-8)15(18)19/h1-7,16-17H","InChIKey":"NGPGYVQZGRJHFJ-UHFFFAOYSA-N","Average Mass":259.221,"Monoisotopic Mass":259.05931}
{"CAS":"29091-21-2","Substance Name":"Prodiamine","IUPAC Name":"2,6-Dinitro-N~1~,N~1~-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine","Molecular Formula":"C13H17F3N4O4","SMILES":"CCCN(CCC)C1=C(C(N)=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O","InChI":"InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3","InChIKey":"RSVPPPHXAASNOL-UHFFFAOYSA-N","Average Mass":350.298,"Monoisotopic Mass":350.12019}
{"CAS":"127-06-0","Substance Name":"Acetoxime","IUPAC Name":"N-Propan-2-ylidenehydroxylamine","Molecular Formula":"C3H7NO","SMILES":"CC(C)=NO","InChI":"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3","InChIKey":"PXAJQJMDEXJWFB-UHFFFAOYSA-N","Average Mass":73.095,"Monoisotopic Mass":73.05276}
{"CAS":"83-79-4","Substance Name":"Rotenone","IUPAC Name":"(2R,6aS,12aS)-8,9-Dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one","Molecular Formula":"C23H22O6","SMILES":"[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C","InChI":"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1","InChIKey":"JUVIOZPCNVVQFO-HBGVWJBISA-N","Average Mass":394.423,"Monoisotopic Mass":394.14164}
{"CAS":"357-67-5","Substance Name":"Phetharbital","IUPAC Name":"5,5-Diethyl-1-phenyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C14H16N2O3","SMILES":"CCC1(CC)C(=O)NC(=O)N(C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)","InChIKey":"ILORKHQGIMGDFN-UHFFFAOYSA-N","Average Mass":260.293,"Monoisotopic Mass":260.11609}
{"CAS":"142849-53-4","Substance Name":"Disodium 3-(5'-chloro-4-methoxyspiro[[1,2]dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)phenyl phosphate","Molecular Formula":"C18H20ClNa2O7P","SMILES":"[Na+].[Na+].COC1(OOC11C2CC3CC1CC(Cl)(C3)C2)C1=CC(OP([O-])([O-])=O)=CC=C1","InChI":"InChI=1/C18H22ClO7P.2Na/c1-23-18(12-3-2-4-15(7-12)24-27(20,21)22)17(25-26-18)13-5-11-6-14(17)10-16(19,8-11)9-13;;/h2-4,7,11,13-14H,5-6,8-10H2,1H3,(H2,20,21,22);;/q;2*+1/p-2","InChIKey":"AASGHQHJTWUGDK-UHFFFAOYNA-L","Average Mass":460.75,"Monoisotopic Mass":460.04306}
{"CAS":"17094-01-8","Substance Name":"Sepiapterin","IUPAC Name":"2-Amino-6-[(2S)-2-hydroxypropanoyl]-7,8-dihydropteridin-4(1H)-one","Molecular Formula":"C9H11N5O3","SMILES":"C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O","InChI":"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1","InChIKey":"VPVOXUSPXFPWBN-VKHMYHEASA-N","Average Mass":237.219,"Monoisotopic Mass":237.08619}
{"CAS":"5001-33-2","Substance Name":"Metanephrine","IUPAC Name":"4-[1-Hydroxy-2-(methylamino)ethyl]-2-methoxyphenol","Molecular Formula":"C10H15NO3","SMILES":"CNCC(O)C1=CC=C(O)C(OC)=C1","InChI":"InChI=1/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3","InChIKey":"JWJCTZKFYGDABJ-UHFFFAOYSA-N","Average Mass":197.234,"Monoisotopic Mass":197.10519}
{"CAS":"165668-41-7","Substance Name":"Indisulam","IUPAC Name":"N~1~-(3-Chloro-1H-indol-7-yl)benzene-1,4-disulfonamide","Molecular Formula":"C14H12ClN3O4S2","SMILES":"NS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC2=C1NC=C2Cl","InChI":"InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)","InChIKey":"SETFNECMODOHTO-UHFFFAOYSA-N","Average Mass":385.84,"Monoisotopic Mass":384.99578}
{"CAS":"57-39-6","Substance Name":"Metepa","IUPAC Name":"1,1',1''-Phosphoryltris(2-methylaziridine)","Molecular Formula":"C9H18N3OP","SMILES":"CC1CN1P(=O)(N1CC1C)N1CC1C","InChI":"InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3","InChIKey":"AVUYXHYHTTVPRX-UHFFFAOYSA-N","Average Mass":215.237,"Monoisotopic Mass":215.11875}
{"CAS":"74698-45-6","Substance Name":"N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-2-propen-1-amine","IUPAC Name":"N-[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]prop-2-en-1-amine","Molecular Formula":"C13H17NO2","SMILES":"CC(CC1=CC2=C(OCO2)C=C1)NCC=C","InChI":"InChI=1/C13H17NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h3-5,8,10,14H,1,6-7,9H2,2H3","InChIKey":"BMKCDDFQEGYEJC-UHFFFAOYSA-N","Average Mass":219.284,"Monoisotopic Mass":219.12593}
{"CAS":"287488-21-5","Substance Name":"Methyl (1R,2S,3S,5S)-3-(benzoylsulfanyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C17H21NO3S","SMILES":"[H][C@@]12CC[C@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)SC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C17H21NO3S/c1-18-12-8-9-13(18)15(16(19)21-2)14(10-12)22-17(20)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1","InChIKey":"PKDHUFYOPRGLEU-LJISPDSOSA-N","Average Mass":319.42,"Monoisotopic Mass":319.12421}
{"CAS":"25617-98-5","Substance Name":"Indium nitride (InN)","IUPAC Name":"Nitriloindigane","Molecular Formula":"InN","SMILES":"N#[In]","InChI":"InChI=1S/In.N","InChIKey":"NWAIGJYBQQYSPW-UHFFFAOYSA-N","Average Mass":128.825,"Monoisotopic Mass":128.90695}
{"CAS":"1977-11-3","Substance Name":"Perlapine","IUPAC Name":"6-(4-Methylpiperazin-1-yl)-11H-dibenzo[b,e]azepine","Molecular Formula":"C19H21N3","SMILES":"CN1CCN(CC1)C1=NC2=C(CC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3","InChIKey":"PWRPUAKXMQAFCJ-UHFFFAOYSA-N","Average Mass":291.398,"Monoisotopic Mass":291.17355}
{"CAS":"59995-65-2","Substance Name":"4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-{2-[2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy]ethyl}morpholin-4-ium","IUPAC Name":"4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-{2-[2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy]ethyl}morpholin-4-ium","Molecular Formula":"C26H41BrNO4","SMILES":"COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1","InChI":"InChI=1/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1","InChIKey":"DDHUTBKXLWCZCO-UHFFFAOYSA-N","Average Mass":511.52,"Monoisotopic Mass":510.22135}
{"CAS":"13706-13-3","Substance Name":"Nitrogen pentafluoride","Molecular Formula":"F5N","SMILES":"[N+5].[F-].[F-].[F-].[F-].[F-]","InChI":"InChI=1S/5FH.N/h5*1H;/q;;;;;+5/p-5","InChIKey":"WZBGIWUJOQFXRX-UHFFFAOYSA-I","Average Mass":108.999,"Monoisotopic Mass":108.99509}
{"CAS":"15365-14-7","Substance Name":"Iron(2+) lithium phosphate (1/1/1)","IUPAC Name":"Iron(2+) lithium phosphate (1/1/1)","Molecular Formula":"FeLiO4P","SMILES":"[Li+].[Fe++].[O-]P([O-])([O-])=O","InChI":"InChI=1S/Fe.Li.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q+2;+1;/p-3","InChIKey":"GELKBWJHTRAYNV-UHFFFAOYSA-K","Average Mass":157.75,"Monoisotopic Mass":157.90436}
{"CAS":"12039-55-3","Substance Name":"Tantalum selenide (TaSe2)","IUPAC Name":"Bis(selenido)tantalum","Molecular Formula":"Se2Ta","SMILES":"[Se]=[Ta]=[Se]","InChI":"InChI=1S/2Se.Ta","InChIKey":"IYJABVNLJXJBTP-UHFFFAOYSA-N","Average Mass":338.89,"Monoisotopic Mass":340.78104}
{"CAS":"64000-73-3","Substance Name":"Pildralazine","IUPAC Name":"1-[(6-Hydrazinylpyridazin-3-yl)(methyl)amino]propan-2-ol","Molecular Formula":"C8H15N5O","SMILES":"CC(O)CN(C)C1=CC=C(NN)N=N1","InChI":"InChI=1S/C8H15N5O/c1-6(14)5-13(2)8-4-3-7(10-9)11-12-8/h3-4,6,14H,5,9H2,1-2H3,(H,10,11)","InChIKey":"KYIAWOXNPBANEW-UHFFFAOYSA-N","Average Mass":197.242,"Monoisotopic Mass":197.12766}
{"CAS":"92665-29-7","Substance Name":"Cefprozil","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C18H19N3O5S","SMILES":"[H][C@]12SCC(C=CC)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1","InChIKey":"WDLWHQDACQUCJR-PBFPGSCMSA-N","Average Mass":389.43,"Monoisotopic Mass":389.10454}
{"CAS":"532-12-7","Substance Name":"Myosmine","IUPAC Name":"3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine","Molecular Formula":"C9H10N2","SMILES":"C1CN=C(C1)C1=CN=CC=C1","InChI":"InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2","InChIKey":"DPNGWXJMIILTBS-UHFFFAOYSA-N","Average Mass":146.193,"Monoisotopic Mass":146.0844}
{"CAS":"63042-18-2","Substance Name":"(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate 17-butanoate","IUPAC Name":"17beta-(Butanoyloxy)estra-1(10),2,4-trien-3-yl benzoate","Molecular Formula":"C29H34O4","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCC)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)C4=CC=CC=C4)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1","InChIKey":"MKYFGNOOEKZNPW-ZRJUGLEFSA-N","Average Mass":446.587,"Monoisotopic Mass":446.24571}
{"CAS":"6964-20-1","Substance Name":"Tiadenol","IUPAC Name":"2,2'-[Decane-1,10-diylbis(sulfanediyl)]di(ethan-1-ol)","Molecular Formula":"C14H30O2S2","SMILES":"OCCSCCCCCCCCCCSCCO","InChI":"InChI=1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2","InChIKey":"WRCITXQNXAIKLR-UHFFFAOYSA-N","Average Mass":294.51,"Monoisotopic Mass":294.16872}
{"CAS":"50-53-3","Substance Name":"Chlorpromazine","IUPAC Name":"3-(2-Chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine","Molecular Formula":"C17H19ClN2S","SMILES":"CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2","InChI":"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3","InChIKey":"ZPEIMTDSQAKGNT-UHFFFAOYSA-N","Average Mass":318.86,"Monoisotopic Mass":318.09575}
{"CAS":"355-68-0","Substance Name":"Perfluorocyclohexane","IUPAC Name":"Dodecafluorocyclohexane","Molecular Formula":"C6F12","SMILES":"FC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F","InChI":"InChI=1S/C6F12/c7-1(8)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12","InChIKey":"RKIMETXDACNTIE-UHFFFAOYSA-N","Average Mass":300.047,"Monoisotopic Mass":299.98084}
{"CAS":"1943610-35-2","Substance Name":"Bovine serum albumin"}
{"CAS":"142561-96-4","Substance Name":"Zaragozic Acid A","IUPAC Name":"(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(Acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non\n-preferred name)","Molecular Formula":"C35H46O14","SMILES":"CC[C@H](C)C[C@H](C)\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)CC3=CC=CC=C3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O","InChI":"InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1","InChIKey":"DFKDOZMCHOGOBR-NCSQYGPNSA-N","Average Mass":690.739,"Monoisotopic Mass":690.28876}
{"CAS":"205923-56-4","Substance Name":"Cetuximab"}
{"CAS":"164650-44-6","Substance Name":"Efinaconazole","IUPAC Name":"(2R,3R)-2-(2,4-Difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol","Molecular Formula":"C18H22F2N4O","SMILES":"C[C@@H](N1CCC(=C)CC1)C(O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1","InChI":"InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1","InChIKey":"NFEZZTICAUWDHU-RDTXWAMCSA-N","Average Mass":348.398,"Monoisotopic Mass":348.17617}
{"CAS":"138517-61-0","Substance Name":"Trost ligand","IUPAC Name":"N,N'-[(1R,2R)-Cyclohexane-1,2-diyl]bis[2-(diphenylphosphanyl)benzamide]","Molecular Formula":"C44H40N2O2P2","SMILES":"[H][C@]1(CCCC[C@@]1([H])NC(=O)C1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1)NC(=O)C1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m1/s1","InChIKey":"AXMSEDAJMGFTLR-XRSDMRJBSA-N","Average Mass":690.764,"Monoisotopic Mass":690.2565}
{"CAS":"1115-65-7","Substance Name":"L-Cysteinesulfinic acid","IUPAC Name":"3-Sulfino-L-alanine","Molecular Formula":"C3H7NO4S","SMILES":"N[C@@H](CS(O)=O)C(O)=O","InChI":"InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1","InChIKey":"ADVPTQAUNPRNPO-REOHCLBHSA-N","Average Mass":153.15,"Monoisotopic Mass":153.00958}
{"CAS":"218949-48-5","Substance Name":"Tesamorelin","Molecular Formula":"C221H366N72O67S","SMILES":"CC\\C=C\\CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O","InChI":"InChI=1S/C221H366N72O67S/c1-25-28-30-53-163(308)260-145(92-120-54-58-122(299)59-55-120)198(343)255-116(21)179(324)276-150(96-169(316)317)199(344)256-117(22)180(325)291-172(111(16)26-2)214(359)284-147(91-119-43-31-29-32-44-119)206(351)293-174(118(23)298)215(360)285-149(95-162(230)307)205(350)289-155(104-297)210(355)280-146(93-121-56-60-123(300)61-57-121)203(348)267-130(51-41-83-248-220(240)241)186(331)266-126(46-34-36-78-223)197(342)290-171(110(14)15)212(357)283-141(87-106(6)7)183(328)252-100-166(311)258-133(63-70-157(225)302)190(335)278-144(90-109(12)13)202(347)288-152(101-294)208(353)257-115(20)178(323)262-128(49-39-81-246-218(236)237)185(330)265-125(45-33-35-77-222)189(334)277-143(89-108(10)11)201(346)279-142(88-107(8)9)200(345)272-137(66-73-160(228)305)195(340)282-151(97-170(318)319)207(352)292-173(112(17)27-3)213(358)274-139(76-85-361-24)196(341)287-153(102-295)209(354)268-131(52-42-84-249-221(242)243)187(332)270-135(64-71-158(226)303)192(337)269-132(62-69-156(224)301)182(327)251-99-165(310)259-134(67-74-167(312)313)191(336)286-154(103-296)211(356)281-148(94-161(229)306)204(349)273-136(65-72-159(227)304)193(338)271-138(68-75-168(314)315)194(339)264-124(47-37-79-244-216(232)233)181(326)250-98-164(309)253-113(18)176(321)261-127(48-38-80-245-217(234)235)184(329)254-114(19)177(322)263-129(50-40-82-247-219(238)239)188(333)275-140(175(231)320)86-105(4)5/h28-32,43-44,54-61,105-118,124-155,171-174,294-300H,25-27,33-42,45-53,62-104,222-223H2,1-24H3,(H2,224,301)(H2,225,302)(H2,226,303)(H2,227,304)(H2,228,305)(H2,229,306)(H2,230,307)(H2,231,320)(H,250,326)(H,251,327)(H,252,328)(H,253,309)(H,254,329)(H,255,343)(H,256,344)(H,257,353)(H,258,311)(H,259,310)(H,260,308)(H,261,321)(H,262,323)(H,263,322)(H,264,339)(H,265,330)(H,266,331)(H,267,348)(H,268,354)(H,269,337)(H,270,332)(H,271,338)(H,272,345)(H,273,349)(H,274,358)(H,275,333)(H,276,324)(H,277,334)(H,278,335)(H,279,346)(H,280,355)(H,281,356)(H,282,340)(H,283,357)(H,284,359)(H,285,360)(H,286,336)(H,287,341)(H,288,347)(H,289,350)(H,290,342)(H,291,325)(H,292,352)(H,293,351)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H4,232,233,244)(H4,234,235,245)(H4,236,237,246)(H4,238,239,247)(H4,240,241,248)(H4,242,243,249)/b30-28+/t111-,112-,113-,114-,115-,116-,117-,118+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,171-,172-,173-,174-/m0/s1","InChIKey":"QBEPNUQJQWDYKU-BMGKTWPMSA-N","Average Mass":5135.86,"Monoisotopic Mass":5132.71664}
{"CAS":"477-73-6","Substance Name":"C.I. Basic Red 2","IUPAC Name":"3,7-Diamino-2,8-dimethyl-5-phenylphenazin-5-ium chloride","Molecular Formula":"C20H19ClN4","SMILES":"[Cl-].CC1=CC2=NC3=CC(C)=C(N)C=C3[N+](C3=CC=CC=C3)=C2C=C1N","InChI":"InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H","InChIKey":"OARRHUQTFTUEOS-UHFFFAOYSA-N","Average Mass":350.85,"Monoisotopic Mass":350.12982}
{"CAS":"78-50-2","Substance Name":"Trioctylphosphine oxide","IUPAC Name":"Trioctyl(oxo)-lambda~5~-phosphane","Molecular Formula":"C24H51OP","SMILES":"CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC","InChI":"InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3","InChIKey":"ZMBHCYHQLYEYDV-UHFFFAOYSA-N","Average Mass":386.645,"Monoisotopic Mass":386.36775}
{"CAS":"2398-96-1","Substance Name":"Tolnaftate","IUPAC Name":"O-Naphthalen-2-yl methyl(3-methylphenyl)carbamothioate","Molecular Formula":"C19H17NOS","SMILES":"CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1","InChI":"InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3","InChIKey":"FUSNMLFNXJSCDI-UHFFFAOYSA-N","Average Mass":307.41,"Monoisotopic Mass":307.10309}
{"CAS":"151920-03-5","Substance Name":"1-(6-Bromo-1,3-benzodioxol-5-yl)-2-propanamine","IUPAC Name":"1-(6-Bromo-2H-1,3-benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C10H12BrNO2","SMILES":"CC(N)CC1=C(Br)C=C2OCOC2=C1","InChI":"InChI=1/C10H12BrNO2/c1-6(12)2-7-3-9-10(4-8(7)11)14-5-13-9/h3-4,6H,2,5,12H2,1H3","InChIKey":"PHCFFGXVMHXBGD-UHFFFAOYSA-N","Average Mass":258.115,"Monoisotopic Mass":257.00514}
{"CAS":"8015-51-8","Substance Name":"N-[1-(Dimethylamino)-1-oxobutan-2-yl]-N-ethylbut-2-enamide--N-[1-(dimethylamino)-1-oxobutan-2-yl]-N-propylbut-2-enamide (1/1)","IUPAC Name":"N-[1-(Dimethylamino)-1-oxobutan-2-yl]-N-ethylbut-2-enamide--N-[1-(dimethylamino)-1-oxobutan-2-yl]-N-propylbut-2-enamide (1/1)","Molecular Formula":"C25H46N4O4","SMILES":"CCC(N(CC)C(=O)C=CC)C(=O)N(C)C.CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC","InChI":"InChI=1S/C13H24N2O2.C12H22N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5;1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9,11H,7-8,10H2,1-5H3;6,9-10H,7-8H2,1-5H3","InChIKey":"ZDHWSRRZUPRQBD-UHFFFAOYSA-N","Average Mass":466.667,"Monoisotopic Mass":466.35191}
{"CAS":"504-07-4","Substance Name":"2,4(1H,3H)-Pyrimidinedione, dihydro-","IUPAC Name":"1,3-Diazinane-2,4-dione","Molecular Formula":"C4H6N2O2","SMILES":"O=C1CCNC(=O)N1","InChI":"InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)","InChIKey":"OIVLITBTBDPEFK-UHFFFAOYSA-N","Average Mass":114.104,"Monoisotopic Mass":114.04293}
{"CAS":"298680-25-8","Substance Name":"RPL-554","IUPAC Name":"N-{2-[(2E)-9,10-Dimethoxy-4-oxo-2-[(2,4,6-trimethylphenyl)imino]-6,7-dihydro-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl]ethyl}urea","Molecular Formula":"C26H31N5O4","SMILES":"COC1=C(OC)C=C2C(CCN3C(=O)N(CCNC(N)=O)\\C(C=C23)=N\\C2=C(C)C=C(C)C=C2C)=C1","InChI":"InChI=1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+","InChIKey":"CSOBIBXVIYAXFM-BYNJWEBRSA-N","Average Mass":477.565,"Monoisotopic Mass":477.2376}
{"CAS":"64755-14-2","Substance Name":"Bouvardin","IUPAC Name":"(1S,4R,7S,10S,13S,16S,17S)-17,24-Dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2~18,21~.1~23,27~]tritriaconta-18,20,23(31),24,26,32-h\nexaene-2,5,8,11,14,30-hexone","Molecular Formula":"C40H48N6O10","SMILES":"COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]3CC4=CC=C(O)C(OC5=CC=C(C=C5)[C@H](O)[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)=C4)C=C1","InChI":"InChI=1S/C40H48N6O10/c1-21-35(49)42-22(2)38(52)44(4)29(18-24-8-13-27(55-7)14-9-24)37(51)43-23(3)39(53)46(6)33-34(48)26-11-15-28(16-12-26)56-32-20-25(10-17-31(32)47)19-30(36(50)41-21)45(5)40(33)54/h8-17,20-23,29-30,33-34,47-48H,18-19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)/t21-,22+,23+,29+,30+,33+,34+/m1/s1","InChIKey":"TWOWSRSKGJSZHZ-YXJYTWHVSA-N","Average Mass":772.856,"Monoisotopic Mass":772.34319}
{"CAS":"2071-20-7","Substance Name":"Methylenebis(diphenylphosphine)","IUPAC Name":"Methylenebis(diphenylphosphane)","Molecular Formula":"C25H22P2","SMILES":"C(P(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C25H22P2/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2","InChIKey":"XGCDBGRZEKYHNV-UHFFFAOYSA-N","Average Mass":384.399,"Monoisotopic Mass":384.11967}
{"CAS":"2447-54-3","Substance Name":"Sanguinarine","IUPAC Name":"13-Methyl-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium","Molecular Formula":"C20H14NO4","SMILES":"C[N+]1=CC2=C(C=CC3=C2OCO3)C2=C1C1=C(C=C2)C=C2OCOC2=C1","InChI":"InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1","InChIKey":"INVGWHRKADIJHF-UHFFFAOYSA-N","Average Mass":332.334,"Monoisotopic Mass":332.09173}
{"CAS":"26615-21-4","Substance Name":"Zotepine","IUPAC Name":"2-[(8-Chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethan-1-amine","Molecular Formula":"C18H18ClNOS","SMILES":"CN(C)CCOC1=CC2=C(SC3=CC=C(Cl)C=C13)C=CC=C2","InChI":"InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3","InChIKey":"HDOZVRUNCMBHFH-UHFFFAOYSA-N","Average Mass":331.86,"Monoisotopic Mass":331.07976}
{"CAS":"22136-27-2","Substance Name":"Daledalin","IUPAC Name":"N-Methyl-3-(3-methyl-1-phenyl-2,3-dihydro-1H-indol-3-yl)propan-1-amine","Molecular Formula":"C19H24N2","SMILES":"CNCCCC1(C)CN(C2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3","InChIKey":"YFAIJBZEDDOCAN-UHFFFAOYSA-N","Average Mass":280.415,"Monoisotopic Mass":280.19395}
{"CAS":"556-08-1","Substance Name":"Acedoben","IUPAC Name":"4-Acetamidobenzoic acid","Molecular Formula":"C9H9NO3","SMILES":"CC(=O)NC1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)","InChIKey":"QCXJEYYXVJIFCE-UHFFFAOYSA-N","Average Mass":179.175,"Monoisotopic Mass":179.05824}
{"CAS":"14769-73-4","Substance Name":"Levamisole","IUPAC Name":"(6S)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole","Molecular Formula":"C11H12N2S","SMILES":"C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1","InChI":"InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1","InChIKey":"HLFSDGLLUJUHTE-SNVBAGLBSA-N","Average Mass":204.29,"Monoisotopic Mass":204.07212}
{"CAS":"71812-10-7","Substance Name":"Neoxaline","IUPAC Name":"(3E)-6-Hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-6,7,7a,12-tetrahydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione","Molecular Formula":"C23H25N5O4","SMILES":"CON1C2=C(C=CC=C2)C2(CC(O)C(=O)N3\\C(=C\\C4=CNC=N4)C(=O)NC123)C(C)(C)C=C","InChI":"InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+","InChIKey":"HHLNXXASUKFCCX-LICLKQGHSA-N","Average Mass":435.484,"Monoisotopic Mass":435.19065}
{"CAS":"NOCAS_1045927","Substance Name":"(2R,6S)‐4‐[3‐(4‐tert‐Butylphenyl)‐2‐methylpropyl]‐ 2,6‐dimethylmorpholine","Molecular Formula":"C20H33NO","SMILES":"CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C","InChI":"InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+","InChIKey":"HQAXQLUVPWIKNO-LPBINRMYSA-N","Average Mass":303.49,"Monoisotopic Mass":303.25621}
{"CAS":"22292-91-7","Substance Name":"8,10-Dimethyl-8,9,10,11,11a,12-hexahydro-7aH-naphtho[1',2':5,6]pyrano[3,2-c]pyridin-7a-ol","IUPAC Name":"8,10-Dimethyl-8,9,10,11,11a,12-hexahydro-7aH-naphtho[1',2':5,6]pyrano[3,2-c]pyridin-7a-ol","Molecular Formula":"C18H21NO2","SMILES":"CC1CN(C)CC2CC3=C(OC12O)C=CC1=CC=CC=C31","InChI":"InChI=1S/C18H21NO2/c1-12-10-19(2)11-14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-18(12,14)20/h3-8,12,14,20H,9-11H2,1-2H3","InChIKey":"RQYOELZDSAMKIU-UHFFFAOYSA-N","Average Mass":283.371,"Monoisotopic Mass":283.15723}
{"CAS":"20535-83-5","Substance Name":"O6-Methylguanine","IUPAC Name":"6-Methoxy-7H-purin-2-amine","Molecular Formula":"C6H7N5O","SMILES":"COC1=NC(N)=NC2=C1NC=N2","InChI":"InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)","InChIKey":"BXJHWYVXLGLDMZ-UHFFFAOYSA-N","Average Mass":165.156,"Monoisotopic Mass":165.06506}
{"CAS":"1936-15-8","Substance Name":"C.I. Acid Orange 10","IUPAC Name":"Disodium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate","Molecular Formula":"C16H10N2Na2O7S2","SMILES":"[Na+].[Na+].OC1=C(N=NC2=CC=CC=C2)C2=C(C=C(C=C2C=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2","InChIKey":"HSXUHWZMNJHFRV-UHFFFAOYSA-L","Average Mass":452.36,"Monoisotopic Mass":451.97248}
{"CAS":"1225843-86-6","Substance Name":"Clephedrone","IUPAC Name":"1-(4-Chlorophenyl)-2-(methylamino)propan-1-one","Molecular Formula":"C10H12ClNO","SMILES":"CNC(C)C(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C10H12ClNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3","InChIKey":"UEJBEYOXRNGPEI-UHFFFAOYSA-N","Average Mass":197.66,"Monoisotopic Mass":197.06074}
{"CAS":"138164-12-2","Substance Name":"Butroxydim","IUPAC Name":"3'-Butanoyl-4-(N-ethoxypropanimidoyl)-5-hydroxy-2',4',6'-trimethyl-1,6-dihydro[1,1'-biphenyl]-3(2H)-one","Molecular Formula":"C24H33NO4","SMILES":"CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)=C1C","InChI":"InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3","InChIKey":"ZOGDSYNXUXQGHF-UHFFFAOYSA-N","Average Mass":399.531,"Monoisotopic Mass":399.24096}
{"CAS":"82-93-9","Substance Name":"Chlorcyclizine","IUPAC Name":"1-[(4-Chlorophenyl)(phenyl)methyl]-4-methylpiperazine","Molecular Formula":"C18H21ClN2","SMILES":"CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3","InChIKey":"WFNAKBGANONZEQ-UHFFFAOYSA-N","Average Mass":300.83,"Monoisotopic Mass":300.13933}
{"CAS":"10361-95-2","Substance Name":"Zinc chlorate","IUPAC Name":"Zinc dichlorate","Molecular Formula":"Cl2O6Zn","SMILES":"[Zn++].[O-][Cl](=O)=O.[O-][Cl](=O)=O","InChI":"InChI=1S/2ClHO3.Zn/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2","InChIKey":"GTQFPPIXGLYKCZ-UHFFFAOYSA-L","Average Mass":232.27,"Monoisotopic Mass":229.83633}
{"CAS":"NOCAS_1015612","Substance Name":"Edenite"}
{"CAS":"300832-84-2","Substance Name":"Ciluprevir","IUPAC Name":"(2R,6S,12Z,13aS,14aR,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-2-[(7-methoxy-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydr\nocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid","Molecular Formula":"C40H50N6O8S","SMILES":"[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\\C=C/2)NC(=O)OC1CCCC1)OC1=CC(=NC2=C1C=CC(OC)=C2)C1=CSC(NC(C)C)=N1)C(O)=O","InChI":"InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1","InChIKey":"PJZPDFUUXKKDNB-KNINVFKUSA-N","Average Mass":774.93,"Monoisotopic Mass":774.34108}
{"CAS":"1801342-60-8","Substance Name":"Cemiplimab"}
{"CAS":"1191101-18-4","Substance Name":"Upamostat","Molecular Formula":"C32H47N5O6S","SMILES":"CCOC(=O)N1CCN(CC1)C(=O)[C@@H](CC1=CC=CC(=C1)C(\\N)=N/O)NS(=O)(=O)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C","InChI":"InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m1/s1","InChIKey":"HUASEDVYRABWCV-MUUNZHRXSA-N","Average Mass":629.82,"Monoisotopic Mass":629.3247}
{"CAS":"15823-66-2","Substance Name":"2-(3-Bromophenoxy)-N,N,N-trimethylethanaminium","Molecular Formula":"C11H17BrNO","SMILES":"C[N+](C)(C)CCOC1=CC=CC(Br)=C1","InChI":"InChI=1S/C11H17BrNO/c1-13(2,3)7-8-14-11-6-4-5-10(12)9-11/h4-6,9H,7-8H2,1-3H3/q+1","InChIKey":"OOVBETAQGQVMNH-UHFFFAOYSA-N","Average Mass":259.166,"Monoisotopic Mass":258.0488}
{"CAS":"98537-41-8","Substance Name":"2,5,beta-Trimethoxy-4-methylbenzeneethanamine","IUPAC Name":"2-(2,5-Dimethoxy-4-methylphenyl)-2-methoxyethan-1-amine","Molecular Formula":"C12H19NO3","SMILES":"COC(CN)C1=C(OC)C=C(C)C(OC)=C1","InChI":"InChI=1/C12H19NO3/c1-8-5-11(15-3)9(6-10(8)14-2)12(7-13)16-4/h5-6,12H,7,13H2,1-4H3","InChIKey":"VTEIFHQUZWABDE-UHFFFAOYSA-N","Average Mass":225.288,"Monoisotopic Mass":225.13649}
{"CAS":"479683-64-2","Substance Name":"CP-809101","IUPAC Name":"2-[(3-Chlorophenyl)methoxy]-6-(piperazin-1-yl)pyrazine","Molecular Formula":"C15H17ClN4O","SMILES":"ClC1=CC=CC(COC2=NC(=CN=C2)N2CCNCC2)=C1","InChI":"InChI=1S/C15H17ClN4O/c16-13-3-1-2-12(8-13)11-21-15-10-18-9-14(19-15)20-6-4-17-5-7-20/h1-3,8-10,17H,4-7,11H2","InChIKey":"PCWGGOVOEWHPMG-UHFFFAOYSA-N","Average Mass":304.78,"Monoisotopic Mass":304.10909}
{"CAS":"26628-88-6","Substance Name":"N,N-Diethyl-2-methyl-1H-indole-3-ethanamine","IUPAC Name":"N,N-Diethyl-2-(2-methyl-1H-indol-3-yl)ethan-1-amine","Molecular Formula":"C15H22N2","SMILES":"CCN(CC)CCC1=C(C)NC2=CC=CC=C12","InChI":"InChI=1S/C15H22N2/c1-4-17(5-2)11-10-13-12(3)16-15-9-7-6-8-14(13)15/h6-9,16H,4-5,10-11H2,1-3H3","InChIKey":"VVUATPWGKMGHGM-UHFFFAOYSA-N","Average Mass":230.355,"Monoisotopic Mass":230.1783}
{"CAS":"25514-28-7","Substance Name":"Bruceolide","IUPAC Name":"Methyl 3,11beta,12alpha,15beta-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate","Molecular Formula":"C21H26O10","SMILES":"[H][C@]12[C@@H](O)C(=O)O[C@]3([H])C[C@@]4([H])C(C)=C(O)C(=O)C[C@]4(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@]1(OC[C@@]234)C(=O)OC","InChI":"InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1","InChIKey":"YLWQKYSDNGHLAO-PWRINDRCSA-N","Average Mass":438.429,"Monoisotopic Mass":438.1526}
{"CAS":"159997-94-1","Substance Name":"Biricodar","IUPAC Name":"1,7-Di(pyridin-3-yl)heptan-4-yl (2S)-1-[oxo(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate","Molecular Formula":"C34H41N3O7","SMILES":"COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCC1=CC=CN=C1)CCCC1=CC=CN=C1","InChI":"InChI=1/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/s2","InChIKey":"CGVWPQOFHSAKRR-NDEPHWFRSA-N","Average Mass":603.716,"Monoisotopic Mass":603.29445}
{"CAS":"461-06-3","Substance Name":"Carnitine","IUPAC Name":"3-Hydroxy-4-(trimethylazaniumyl)butanoate","Molecular Formula":"C7H15NO3","SMILES":"C[N+](C)(C)CC(O)CC([O-])=O","InChI":"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3","InChIKey":"PHIQHXFUZVPYII-UHFFFAOYSA-N","Average Mass":161.201,"Monoisotopic Mass":161.10519}
{"CAS":"116-15-4","Substance Name":"Hexafluoropropene","IUPAC Name":"1,1,2,3,3,3-Hexafluoroprop-1-ene","Molecular Formula":"C3F6","SMILES":"FC(F)=C(F)C(F)(F)F","InChI":"InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9","InChIKey":"HCDGVLDPFQMKDK-UHFFFAOYSA-N","Average Mass":150.023,"Monoisotopic Mass":149.99042}
{"CAS":"87213-50-1","Substance Name":"8-Bromo-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","IUPAC Name":"8-Bromo-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","Molecular Formula":"C17H12BrClN4","SMILES":"CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Br)=C3)N12","InChI":"InChI=1S/C17H12BrClN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3","InChIKey":"BUTCFAZTKZDYCN-UHFFFAOYSA-N","Average Mass":387.67,"Monoisotopic Mass":385.99339}
{"CAS":"611168-24-2","Substance Name":"Glycerol phenylbutyrate","IUPAC Name":"Propane-1,2,3-triyl tris(4-phenylbutanoate)","Molecular Formula":"C33H38O6","SMILES":"O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1","InChI":"InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2","InChIKey":"ZSDBFLMJVAGKOU-UHFFFAOYSA-N","Average Mass":530.661,"Monoisotopic Mass":530.26684}
{"CAS":"61676-87-7","Substance Name":"Cymiazole","IUPAC Name":"N-(2,4-Dimethylphenyl)-3-methyl-1,3-thiazol-2(3H)-imine","Molecular Formula":"C12H14N2S","SMILES":"CN1C=CSC1=NC1=C(C)C=C(C)C=C1","InChI":"InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3","InChIKey":"YUAUPYJCVKNAEC-UHFFFAOYSA-N","Average Mass":218.32,"Monoisotopic Mass":218.08777}
{"CAS":"159519-65-0","Substance Name":"Enfuvirtide","Molecular Formula":"C204H301N51O64","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","InChI":"InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-59-152(207)263)173(288)226-126(53-63-159(270)271)176(291)222-120(43-31-33-69-205)172(287)244-144(83-156(211)267)192(307)231-127(54-64-160(272)273)177(292)225-123(50-60-153(208)264)174(289)227-128(55-65-161(274)275)180(295)235-134(72-97(5)6)185(300)237-133(71-96(3)4)184(299)230-129(56-66-162(276)277)181(296)236-135(73-98(7)8)187(302)247-147(86-165(282)283)194(309)223-121(44-32-34-70-206)171(286)241-140(79-109-87-216-117-40-28-25-37-114(109)117)183(298)220-104(17)170(285)249-148(91-256)199(314)238-136(74-99(9)10)186(301)242-142(81-111-89-218-119-42-30-27-39-116(111)119)189(304)246-146(85-158(213)269)193(308)243-141(80-110-88-217-118-41-29-26-38-115(110)118)188(303)234-132(169(214)284)77-107-35-23-22-24-36-107/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,291)(H,223,309)(H,224,290)(H,225,292)(H,226,288)(H,227,289)(H,228,293)(H,229,306)(H,230,299)(H,231,307)(H,232,313)(H,233,317)(H,234,303)(H,235,295)(H,236,296)(H,237,300)(H,238,314)(H,239,315)(H,240,316)(H,241,286)(H,242,301)(H,243,308)(H,244,287)(H,245,294)(H,246,304)(H,247,302)(H,248,318)(H,249,285)(H,250,297)(H,251,305)(H,252,319)(H,253,310)(H,254,311)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t102-,103-,104-,105+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,166-,167-,168-/m0/s1","InChIKey":"PEASPLKKXBYDKL-FXEVSJAOSA-N","Average Mass":4491.945,"Monoisotopic Mass":4489.18664}
{"CAS":"152-43-2","Substance Name":"Quinestrol","IUPAC Name":"3-(Cyclopentyloxy)-17alpha-19-norpregna-1,3,5(10)-trien-20-yn-17-ol","Molecular Formula":"C25H32O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC3CCCC3)=C4)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1","InChIKey":"PWZUUYSISTUNDW-VAFBSOEGSA-N","Average Mass":364.529,"Monoisotopic Mass":364.24023}
{"CAS":"87205-99-0","Substance Name":"Dihydrotanshinone I","IUPAC Name":"(1R)-1,6-Dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione","Molecular Formula":"C18H14O3","SMILES":"C[C@H]1COC2=C1C(=O)C(=O)C1=C2C=CC2=C(C)C=CC=C12","InChI":"InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1","InChIKey":"HARGZZNYNSYSGJ-JTQLQIEISA-N","Average Mass":278.307,"Monoisotopic Mass":278.09429}
{"CAS":"2923-28-6","Substance Name":"Methanesulfonic acid, trifluoro-, silver(1+) salt","IUPAC Name":"Silver(1+) trifluoromethanesulfonate","Molecular Formula":"CAgF3O3S","SMILES":"[Ag+].[O-]S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/CHF3O3S.Ag/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1","InChIKey":"QRUBYZBWAOOHSV-UHFFFAOYSA-M","Average Mass":256.93,"Monoisotopic Mass":255.85711}
{"CAS":"3147-14-6","Substance Name":"3-Hydroxy-4-(6-hydroxy-m-tolylazo)naphthalene-1-sulphonic acid","IUPAC Name":"3-Hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid","Molecular Formula":"C17H14N2O5S","SMILES":"CC1=CC(N=NC2=C3C=CC=CC3=C(C=C2O)S(O)(=O)=O)=C(O)C=C1","InChI":"InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)","InChIKey":"VBRNLOQCBCPPHL-UHFFFAOYSA-N","Average Mass":358.37,"Monoisotopic Mass":358.06234}
{"CAS":"12019-57-7","Substance Name":"Copper phosphide","Molecular Formula":"Cu3P2","SMILES":"[P-3].[P-3].[Cu++].[Cu++].[Cu++]","InChI":"InChI=1S/3Cu.2P/q3*+2;2*-3","InChIKey":"IIYRHYYIGFXMJX-UHFFFAOYSA-N","Average Mass":252.586,"Monoisotopic Mass":250.73632}
{"CAS":"67879-58-7","Substance Name":"Caftaric acid","IUPAC Name":"(2R,3R)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid","Molecular Formula":"C13H12O9","SMILES":"O[C@H]([C@@H](OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O)C(O)=O","InChI":"InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1","InChIKey":"SWGKAHCIOQPKFW-JTNORFRNSA-N","Average Mass":312.23,"Monoisotopic Mass":312.04813}
{"CAS":"512-04-9","Substance Name":"Diosgenin","IUPAC Name":"(25R)-Spirost-5-en-3beta-ol","Molecular Formula":"C27H42O3","SMILES":"[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2","InChI":"InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1","InChIKey":"WQLVFSAGQJTQCK-VKROHFNGSA-N","Average Mass":414.63,"Monoisotopic Mass":414.3134}
{"CAS":"14521-05-2","Substance Name":"Neptunium(VI) fluoride","Molecular Formula":"F6Np","SMILES":"F[Np](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Np/h6*1H;/q;;;;;;+6/p-6","InChIKey":"LBSYETUDXXNILO-UHFFFAOYSA-H","Average Mass":350.99,"Monoisotopic Mass":350.99}
{"CAS":"NOCAS_1044207","Substance Name":"Interleukin-1beta (163-171)"}
{"CAS":"128-80-3","Substance Name":"D & C Green No. 6","IUPAC Name":"1,4-Bis(4-methylanilino)anthracene-9,10-dione","Molecular Formula":"C28H22N2O2","SMILES":"CC1=CC=C(NC2=CC=C(NC3=CC=C(C)C=C3)C3=C2C(=O)C2=C(C=CC=C2)C3=O)C=C1","InChI":"InChI=1S/C28H22N2O2/c1-17-7-11-19(12-8-17)29-23-15-16-24(30-20-13-9-18(2)10-14-20)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-16,29-30H,1-2H3","InChIKey":"TVRGPOFMYCMNRB-UHFFFAOYSA-N","Average Mass":418.496,"Monoisotopic Mass":418.16813}
{"CAS":"434-43-5","Substance Name":"2-Methyl-3-phenylbutan-2-amine","IUPAC Name":"2-Methyl-3-phenylbutan-2-amine","Molecular Formula":"C11H17N","SMILES":"CC(C1=CC=CC=C1)C(C)(C)N","InChI":"InChI=1/C11H17N/c1-9(11(2,3)12)10-7-5-4-6-8-10/h4-9H,12H2,1-3H3","InChIKey":"UMWAUEZOGHNSCH-UHFFFAOYSA-N","Average Mass":163.264,"Monoisotopic Mass":163.1361}
{"CAS":"176260-42-7","Substance Name":"Torreyanic acid","Molecular Formula":"C38H44O12","SMILES":"[H][C@@]12O[C@]1(C\\C=C(/C)C(O)=O)C(=O)C1=C(C3OC(CCCCC)C1[C@]1([H])[C@@]([H])(CCCCC)OC=C4C(=O)[C@]5([H])O[C@]5(C\\C=C(/C)C(O)=O)C(=O)[C@@]314)C2=O","InChI":"InChI=1S/C38H44O12/c1-5-7-9-11-21-23-24-25(28(40)32-36(49-32,29(24)41)15-13-18(3)33(42)43)30(48-21)38-20(17-47-22(26(23)38)12-10-8-6-2)27(39)31-37(50-31,35(38)46)16-14-19(4)34(44)45/h13-14,17,21-23,26,30-32H,5-12,15-16H2,1-4H3,(H,42,43)(H,44,45)/b18-13+,19-14+/t21?,22-,23?,26+,30?,31+,32+,36-,37+,38-/m1/s1","InChIKey":"DQBVXDMPCDAQGS-YOWCJFHESA-N","Average Mass":692.758,"Monoisotopic Mass":692.28328}
{"CAS":"7440-29-1","Substance Name":"Thorium","IUPAC Name":"Thorium","Molecular Formula":"Th","SMILES":"[Th]","InChI":"InChI=1S/Th","InChIKey":"ZSLUVFAKFWKJRC-UHFFFAOYSA-N","Average Mass":232.0377,"Monoisotopic Mass":232.03806}
{"CAS":"10238-21-8","Substance Name":"Glybenclamide","IUPAC Name":"5-Chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide","Molecular Formula":"C23H28ClN3O5S","SMILES":"COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1","InChI":"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)","InChIKey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","Average Mass":494,"Monoisotopic Mass":493.14382}
{"CAS":"328548-11-4","Substance Name":"Spiruchostatin A","Molecular Formula":"C20H31N3O6S2","SMILES":"CC(C)[C@H]1NC(=O)[C@H]2CSSCC\\C=C\\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O","InChI":"InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1","InChIKey":"XFLBOEMFLGLWFF-HDXRNPEWSA-N","Average Mass":473.6,"Monoisotopic Mass":473.16543}
{"CAS":"1643125-33-0","Substance Name":"(1R)-3-(3,4-Dimethoxyphenyl)-1-[3-[2-(4-morpholinyl)ethoxy]phenyl]propyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-piperidinecarboxylate","Molecular Formula":"C46H62N2O10","SMILES":"COC1=CC(=CC(OC)=C1OC)[C@H](C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC(OC)=C(OC)C=C1)C1=CC(OCCN2CCOCC2)=CC=C1","InChI":"InChI=1S/C46H62N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h11,14-15,18,20,28-31,33,37-38,43H,6-10,12-13,16-17,19,21-27H2,1-5H3/t37-,38+,43-/m0/s1","InChIKey":"ZDBWLRLGUBSLPG-FDHYQTMZSA-N","Average Mass":803.006,"Monoisotopic Mass":802.44045}
{"CAS":"15490-99-0","Substance Name":"Mellite"}
{"CAS":"666260-75-9","Substance Name":"GW-842,166X","IUPAC Name":"2-(2,4-Dichloroanilino)-N-[(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide","Molecular Formula":"C18H17Cl2F3N4O2","SMILES":"FC(F)(F)C1=NC(NC2=C(Cl)C=C(Cl)C=C2)=NC=C1C(=O)NCC1CCOCC1","InChI":"InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)","InChIKey":"TWQYWUXBZHPIIV-UHFFFAOYSA-N","Average Mass":449.26,"Monoisotopic Mass":448.06807}
{"CAS":"66841-25-6","Substance Name":"Tralomethrin","IUPAC Name":"Cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate","Molecular Formula":"C22H19Br4NO3","SMILES":"CC1(C)C(C(Br)C(Br)(Br)Br)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1","InChI":"InChI=1/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3","InChIKey":"YWSCPYYRJXKUDB-UHFFFAOYSA-N","Average Mass":665.014,"Monoisotopic Mass":660.80984}
{"CAS":"22756-36-1","Substance Name":"Rubidium azide","IUPAC Name":"Rubidium azide","Molecular Formula":"N3Rb","SMILES":"[Rb]N=[N+]=[N-]","InChI":"InChI=1S/N3.Rb/c1-3-2;/q-1;+1","InChIKey":"GEWQYWRSUXOTOL-UHFFFAOYSA-N","Average Mass":127.489,"Monoisotopic Mass":126.92101}
{"CAS":"75-35-4","Substance Name":"1,1-Dichloroethylene","IUPAC Name":"1,1-Dichloroethene","Molecular Formula":"C2H2Cl2","SMILES":"ClC(Cl)=C","InChI":"InChI=1S/C2H2Cl2/c1-2(3)4/h1H2","InChIKey":"LGXVIGDEPROXKC-UHFFFAOYSA-N","Average Mass":96.94,"Monoisotopic Mass":95.95336}
{"CAS":"110230-98-3","Substance Name":"Talaporfin","IUPAC Name":"N-{[(2S,3S)-7-Carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3-dihydroporphyrin-5-yl]acetyl}-L-aspartic acid","Molecular Formula":"C38H41N5O9","SMILES":"CCC1=C(C)\\C2=C\\C3=C(C=C)C(C)=C(N3)\\C=C3/N=C([C@@H](CCC(O)=O)[C@@H]3C)/C(/CC(=O)N[C@@H](CC(O)=O)C(O)=O)=C3\\N\\C(=C/C1=N2)C(C)=C3C(O)=O","InChI":"InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39,43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-/t18-,22-,30-/m0/s1","InChIKey":"VSEIDZLLWQQJGK-WSUYNKMOSA-N","Average Mass":711.772,"Monoisotopic Mass":711.29043}
{"CAS":"15752-46-2","Substance Name":"Plutonium(III) bromide","Molecular Formula":"Br3Pu","SMILES":"[Br-].[Br-].[Br-].[Pu+3]","InChI":"InChI=1S/3BrH.Pu/h3*1H;/q;;;+3/p-3","InChIKey":"ZOUHELNKIRPXTH-UHFFFAOYSA-K","Average Mass":483.712,"Monoisotopic Mass":480.755}
{"CAS":"8069-64-5","Substance Name":"Meralluride","Molecular Formula":"C16H23HgN6NaO8","SMILES":"[OH-].[Na+].CN1C2=C(N=CN2)C(=O)N(C)C1=O.COC(C[Hg+])CNC(=O)NC(=O)CCC([O-])=O","InChI":"InChI=1/C9H15N2O5.C7H8N4O2.Hg.Na.H2O/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;/h6H,1,3-5H2,2H3,(H,13,14)(H2,10,11,12,15);3H,1-2H3,(H,8,9);;;1H2/q;;2*+1;/p-2","InChIKey":"BDFXZRBRZBBYDN-UHFFFAOYNA-L","Average Mass":650.97,"Monoisotopic Mass":652.11815}
{"CAS":"37342-97-5","Substance Name":"Schwartz's reagent","Molecular Formula":"C10H11ClZr","SMILES":"[H-].[Cl-].[Zr+4].[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][CH-][CH-]1","InChI":"InChI=1S/2C5H5.ClH.Zr.H/c2*1-2-4-5-3-1;;;/h2*1-5H;1H;;/q2*-5;;+4;-1/p-1","InChIKey":"UVWUHPCWBZSERX-UHFFFAOYSA-M","Average Mass":257.88,"Monoisotopic Mass":255.96402}
{"CAS":"474-73-7","Substance Name":"24(S)-Hydroxycholesterol","IUPAC Name":"(24S)-Cholest-5-ene-3beta,24-diol","Molecular Formula":"C27H46O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C","InChI":"InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1","InChIKey":"IOWMKBFJCNLRTC-XWXSNNQWSA-N","Average Mass":402.663,"Monoisotopic Mass":402.34978}
{"CAS":"70-16-6","Substance Name":"Thiamine ion","IUPAC Name":"3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium","Molecular Formula":"C12H17N4OS","SMILES":"CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N","InChI":"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1","InChIKey":"JZRWCGZRTZMZEH-UHFFFAOYSA-N","Average Mass":265.35,"Monoisotopic Mass":265.11176}
{"CAS":"4138-96-9","Substance Name":"Canrenoic acid","IUPAC Name":"3-[(1R,3aS,3bR,9aR,9bS,11aS)-1-Hydroxy-9a,11a-dimethyl-7-oxo-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propanoic acid (non-preferred name)","Molecular Formula":"C22H30O4","SMILES":"C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)CCC(O)=O","InChI":"InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1","InChIKey":"PBKZPPIHUVSDNM-WNHSNXHDSA-N","Average Mass":358.478,"Monoisotopic Mass":358.21441}
{"CAS":"53531-34-3","Substance Name":"1-(9-Anthryl)-2,2,2-trifluoroethanol","IUPAC Name":"1-(Anthracen-9-yl)-2,2,2-trifluoroethan-1-ol","Molecular Formula":"C16H11F3O","SMILES":"OC(C1=C2C=CC=CC2=CC2=CC=CC=C12)C(F)(F)F","InChI":"InChI=1/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H","InChIKey":"ICZHJFWIOPYQCA-UHFFFAOYSA-N","Average Mass":276.258,"Monoisotopic Mass":276.0762}
{"CAS":"68890-66-4","Substance Name":"Piroctone olamine","IUPAC Name":"1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one--3-aminopropan-1-ol (1/1)","Molecular Formula":"C17H32N2O3","SMILES":"NCCCO.CC(CC1=CC(C)=CC(=O)N1O)CC(C)(C)C","InChI":"InChI=1S/C14H23NO2.C3H9NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;4-2-1-3-5/h6,8,11,17H,7,9H2,1-5H3;5H,1-4H2","InChIKey":"UVVPSBVBVDDOSR-UHFFFAOYSA-N","Average Mass":312.454,"Monoisotopic Mass":312.24129}
{"CAS":"97744-98-4","Substance Name":"1H-Pyrrole-3-carboximidamide","IUPAC Name":"1-(3H-Pyrrol-3-ylidene)methanediamine","Molecular Formula":"C5H7N3","SMILES":"NC(N)=C1C=CN=C1","InChI":"InChI=1S/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3H,6-7H2","InChIKey":"QLILMARGWDFNHA-UHFFFAOYSA-N","Average Mass":109.132,"Monoisotopic Mass":109.064}
{"CAS":"80685-22-9","Substance Name":"9-Carboxymethoxymethylguanine","IUPAC Name":"[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]acetic acid","Molecular Formula":"C8H9N5O4","SMILES":"NC1=NC(=O)C2=C(N1)N(COCC(O)=O)C=N2","InChI":"InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)","InChIKey":"MICNQLKUSOVNNG-UHFFFAOYSA-N","Average Mass":239.191,"Monoisotopic Mass":239.06545}
{"CAS":"NOCAS_1029727","Substance Name":"Europium barium titanate","Molecular Formula":"BaEuH4O4Ti","SMILES":"[OH-].[OH-].[OH-].[OH-].[Ti].[Ba++].[Eu++]","InChI":"InChI=1S/Ba.Eu.4H2O.Ti/h;;4*1H2;/q2*+2;;;;;/p-4","InChIKey":"PEOOUHSGFKMZOZ-UHFFFAOYSA-J","Average Mass":405.186,"Monoisotopic Mass":406.78539}
{"CAS":"584-09-8","Substance Name":"Carbonic acid, rubidium salt (1:2)","IUPAC Name":"Dirubidium carbonate","Molecular Formula":"CO3Rb2","SMILES":"[Rb+].[Rb+].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.2Rb/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2","InChIKey":"WPFGFHJALYCVMO-UHFFFAOYSA-L","Average Mass":230.944,"Monoisotopic Mass":229.80832}
{"CAS":"79-21-0","Substance Name":"Peracetic acid","IUPAC Name":"Ethaneperoxoic acid","Molecular Formula":"C2H4O3","SMILES":"CC(=O)OO","InChI":"InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3","InChIKey":"KFSLWBXXFJQRDL-UHFFFAOYSA-N","Average Mass":76.051,"Monoisotopic Mass":76.01604}
{"CAS":"55294-15-0","Substance Name":"5-Amino-2-[1-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-3H-pyrazol-3-one","IUPAC Name":"5-Amino-2-[1-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-3H-pyrazol-3-one","Molecular Formula":"C11H11Cl2N3O","SMILES":"CC(N1N=C(N)CC1=O)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)","InChIKey":"RLWRMIYXDPXIEX-UHFFFAOYSA-N","Average Mass":272.13,"Monoisotopic Mass":271.02792}
{"CAS":"1169-79-5","Substance Name":"Quinestradiol","IUPAC Name":"3-(Cyclopentyloxy)estra-1(10),2,4-triene-16alpha,17beta-diol","Molecular Formula":"C23H32O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(OC5CCCC5)=CC=C34)[C@@H]1C[C@@H](O)[C@@H]2O","InChI":"InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1","InChIKey":"ODYKCPYPRCJXLY-PZORDLPLSA-N","Average Mass":356.506,"Monoisotopic Mass":356.23514}
{"CAS":"469-38-5","Substance Name":"Cycloartenol","IUPAC Name":"9beta-9,19-Cyclolanost-24-en-3beta-ol","Molecular Formula":"C30H50O","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CCC=C(C)C","InChI":"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1","InChIKey":"ONQRKEUAIJMULO-YBXTVTTCSA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"1470-35-5","Substance Name":"Isobromindione","IUPAC Name":"5-Bromo-2-phenyl-1H-indene-1,3(2H)-dione","Molecular Formula":"C15H9BrO2","SMILES":"BrC1=CC=C2C(=O)C(C(=O)C2=C1)C1=CC=CC=C1","InChI":"InChI=1/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H","InChIKey":"QFLZIWVSQDZLNW-UHFFFAOYSA-N","Average Mass":301.139,"Monoisotopic Mass":299.97859}
{"CAS":"2238-07-5","Substance Name":"2,2'-(Oxybis(methylene))bisoxirane","IUPAC Name":"2,2'-[Oxybis(methylene)]bis(oxirane)","Molecular Formula":"C6H10O3","SMILES":"C(OCC1CO1)C1CO1","InChI":"InChI=1/C6H10O3/c1(5-3-8-5)7-2-6-4-9-6/h5-6H,1-4H2","InChIKey":"GYZLOYUZLJXAJU-UHFFFAOYSA-N","Average Mass":130.143,"Monoisotopic Mass":130.06299}
{"CAS":"71539-34-9","Substance Name":"2,5-Dimethoxy-4-ethylphenethylamine","IUPAC Name":"2-(4-Ethyl-2,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C12H19NO2","SMILES":"CCC1=CC(OC)=C(CCN)C=C1OC","InChI":"InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3","InChIKey":"VDRGNAMREYBIHA-UHFFFAOYSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"18130-74-0","Substance Name":"Fluoride (HF21-)","IUPAC Name":"Fluoride","Molecular Formula":"F2H","SMILES":"[F-][H+][F-]","InChI":"InChI=1S/F2H/c1-3-2/q-1","InChIKey":"LJRMFMQHZAVYNS-UHFFFAOYSA-N","Average Mass":39.005,"Monoisotopic Mass":39.00518}
{"CAS":"1623-99-0","Substance Name":"Phenylsodium","IUPAC Name":"Sodium benzenide","Molecular Formula":"C6H5Na","SMILES":"[Na+].C1=CC=[C-]C=C1","InChI":"InChI=1S/C6H5.Na/c1-2-4-6-5-3-1;/h1-5H;/q-1;+1","InChIKey":"KSMWLICLECSXMI-UHFFFAOYSA-N","Average Mass":100.096,"Monoisotopic Mass":100.02889}
{"CAS":"137219-37-5","Substance Name":"Aplidin","IUPAC Name":"1-(2-Oxopropanoyl)-L-prolyl-N-[(2S,5S,7S,11S,15R,16S,19S,22aS)-12-(butan-2-yl)-11-hydroxy-19-[(4-methoxyphenyl)methyl]-5,16,20-trimethyl-2-(2-methylpropyl)-1,4,6,9,14,18,22-heptaoxo-7-(propan-2-yl)tet\nracosahydro-1H-pyrrolo[1,2-i][1,6,9,13,20]oxatetraazacyclotetracosin-15-yl]-N~2~-methyl-D-leucinamide","Molecular Formula":"C59H91N7O14","SMILES":"CCC(C)C1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)CC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C","InChI":"InChI=1S/C59H91N7O14/c1-15-35(8)50-47(69)30-49(71)80-53(34(6)7)52(72)37(10)54(73)60-41(26-32(2)3)58(77)65-24-16-18-42(65)48(70)31-63(12)44(29-39-20-22-40(79-14)23-21-39)46(68)28-36(9)51(56(75)61-50)62-55(74)45(27-33(4)5)64(13)59(78)43-19-17-25-66(43)57(76)38(11)67/h20-23,32-37,41-45,47,50-51,53,69H,15-19,24-31H2,1-14H3,(H,60,73)(H,61,75)(H,62,74)/t35?,36-,37-,41-,42-,43-,44-,45+,47-,50?,51+,53-/m0/s1","InChIKey":"RZFJKZZAZSUBCF-SDHRUKAFSA-N","Average Mass":1122.412,"Monoisotopic Mass":1121.6624}
{"CAS":"17074-02-1","Substance Name":"2-O-(6-Deoxyhexopyranosyl)hexopyranose","IUPAC Name":"2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose","Molecular Formula":"C12H22O10","SMILES":"[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1","InChIKey":"VSRVRBXGIRFARR-OUEGHFHCSA-N","Average Mass":326.298,"Monoisotopic Mass":326.1213}
{"CAS":"56222-36-7","Substance Name":"N,N'-Dimesitylethanediimine","IUPAC Name":"(1E,2E)-N~1~,N~2~-Bis(2,4,6-trimethylphenyl)ethane-1,2-diimine","Molecular Formula":"C20H24N2","SMILES":"CC1=CC(C)=C(\\N=C\\C=N\\C2=C(C)C=C(C)C=C2C)C(C)=C1","InChI":"InChI=1S/C20H24N2/c1-13-9-15(3)19(16(4)10-13)21-7-8-22-20-17(5)11-14(2)12-18(20)6/h7-12H,1-6H3/b21-7+,22-8+","InChIKey":"YVKAJRYLHIECOK-KVJLFNRQSA-N","Average Mass":292.426,"Monoisotopic Mass":292.19395}
{"CAS":"3164-85-0","Substance Name":"Potassium 2-ethylhexanoate","IUPAC Name":"Potassium 2-ethylhexanoate","Molecular Formula":"C8H15KO2","SMILES":"[K+].CCCCC(CC)C([O-])=O","InChI":"InChI=1S/C8H16O2.K/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1","InChIKey":"ZUFQCVZBBNZMKD-UHFFFAOYSA-M","Average Mass":182.304,"Monoisotopic Mass":182.07091}
{"CAS":"90685-01-1","Substance Name":"Pitrazepin","IUPAC Name":"3-(Piperazin-1-yl)-9H-dibenzo[c,f][1,2,4]triazolo[4,3-a]azepine","Molecular Formula":"C19H19N5","SMILES":"C1CN(CCN1)C1=NN=C2N1C1=CC=CC=C1CC1=CC=CC=C21","InChI":"InChI=1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2","InChIKey":"GXFWOMYQHNODFA-UHFFFAOYSA-N","Average Mass":317.396,"Monoisotopic Mass":317.16405}
{"CAS":"244218-51-7","Substance Name":"JTC-801","IUPAC Name":"N-(4-Amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide--hydrogen chloride (1/1)","Molecular Formula":"C26H26ClN3O2","SMILES":"Cl.CCC1=CC=C(OCC2=CC=CC=C2C(=O)NC2=CC3=C(N)C=C(C)N=C3C=C2)C=C1","InChI":"InChI=1S/C26H25N3O2.ClH/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25;/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30);1H","InChIKey":"NQLIYKXNAXKMBL-UHFFFAOYSA-N","Average Mass":447.96,"Monoisotopic Mass":447.17136}
{"CAS":"23693-30-3","Substance Name":"1-(2-Ethoxy-4,5-dimethoxyphenyl)-2-propanamine","IUPAC Name":"1-(2-Ethoxy-4,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C13H21NO3","SMILES":"CCOC1=C(CC(C)N)C=C(OC)C(OC)=C1","InChI":"InChI=1/C13H21NO3/c1-5-17-11-8-13(16-4)12(15-3)7-10(11)6-9(2)14/h7-9H,5-6,14H2,1-4H3","InChIKey":"SKRNTJDDBVAEGB-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"26944-48-9","Substance Name":"Glibornuride","IUPAC Name":"N-{[(1S,2S,3R,4R)-3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]carbamoyl}-4-methylbenzene-1-sulfonamide","Molecular Formula":"C18H26N2O4S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C","InChI":"InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1","InChIKey":"RMTYNAPTNBJHQI-LLDVTBCESA-N","Average Mass":366.48,"Monoisotopic Mass":366.16133}
{"CAS":"12112-67-3","Substance Name":"Cyclooctadiene iridium chloride dimer","Molecular Formula":"C16H24Cl2Ir2","SMILES":"[Cl-].[Cl-].[Ir+].[Ir+].C1C\\C=C/CC\\C=C/1.C1C\\C=C/CC\\C=C/1","InChI":"InChI=1S/2C8H12.2ClH.2Ir/c2*1-2-4-6-8-7-5-3-1;;;;/h2*1-2,7-8H,3-6H2;2*1H;;/q;;;;2*+1/p-2/b2*2-1-,8-7-;;;;","InChIKey":"ZFOUDQNHNLDNLD-MIXQCLKLSA-L","Average Mass":671.7,"Monoisotopic Mass":672.05135}
{"CAS":"91-53-2","Substance Name":"Ethoxyquin","IUPAC Name":"6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline","Molecular Formula":"C14H19NO","SMILES":"CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1","InChI":"InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3","InChIKey":"DECIPOUIJURFOJ-UHFFFAOYSA-N","Average Mass":217.312,"Monoisotopic Mass":217.14666}
{"CAS":"NOCAS_1022138","Substance Name":"C3-Benzenes"}
{"CAS":"82626-01-5","Substance Name":"Alpidem","IUPAC Name":"2-[6-Chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide","Molecular Formula":"C21H23Cl2N3O","SMILES":"CCCN(CCC)C(=O)CC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3","InChIKey":"JRTIDHTUMYMPRU-UHFFFAOYSA-N","Average Mass":404.34,"Monoisotopic Mass":403.12182}
{"CAS":"148016-81-3","Substance Name":"Doripenem","IUPAC Name":"(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid","Molecular Formula":"C15H24N4O6S2","SMILES":"C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1","InChIKey":"AVAACINZEOAHHE-VFZPANTDSA-N","Average Mass":420.5,"Monoisotopic Mass":420.11373}
{"CAS":"1169558-38-6","Substance Name":"8-Chloro-2-(2S)-2-pyrrolidinylbenzofuro[3,2-d]pyrimidin-4(3H)-one","Molecular Formula":"C14H12ClN3O2","SMILES":"ClC1=CC=C2OC3=C(N=C(NC3=O)[C@@H]3CCCN3)C2=C1","InChI":"InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1","InChIKey":"JJWLXRKVUJDJKG-VIFPVBQESA-N","Average Mass":289.72,"Monoisotopic Mass":289.0618}
{"CAS":"4685-14-7","Substance Name":"Paraquat","IUPAC Name":"1,1'-Dimethyl-4,4'-bipyridin-1-ium","Molecular Formula":"C12H14N2","SMILES":"C[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1","InChI":"InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2","InChIKey":"INFDPOAKFNIJBF-UHFFFAOYSA-N","Average Mass":186.257,"Monoisotopic Mass":186.1146}
{"CAS":"108-43-0","Substance Name":"3-Chlorophenol","IUPAC Name":"3-Chlorophenol","Molecular Formula":"C6H5ClO","SMILES":"OC1=CC(Cl)=CC=C1","InChI":"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","InChIKey":"HORNXRXVQWOLPJ-UHFFFAOYSA-N","Average Mass":128.56,"Monoisotopic Mass":128.00289}
{"CAS":"60-27-5","Substance Name":"Creatinine","IUPAC Name":"2-Imino-1-methylimidazolidin-4-one","Molecular Formula":"C4H7N3O","SMILES":"CN1CC(=O)NC1=N","InChI":"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","InChIKey":"DDRJAANPRJIHGJ-UHFFFAOYSA-N","Average Mass":113.12,"Monoisotopic Mass":113.05891}
{"CAS":"20725-03-5","Substance Name":"(+/-)-Fustin","IUPAC Name":"(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O6","SMILES":"O[C@@H]1[C@H](OC2=CC(O)=CC=C2C1=O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/s2","InChIKey":"FNUPUYFWZXZMIE-PVRQQBJHNA-N","Average Mass":288.255,"Monoisotopic Mass":288.06339}
{"CAS":"3572-43-8","Substance Name":"Bromhexine","IUPAC Name":"2,4-Dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline","Molecular Formula":"C14H20Br2N2","SMILES":"CN(CC1=CC(Br)=CC(Br)=C1N)C1CCCCC1","InChI":"InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3","InChIKey":"OJGDCBLYJGHCIH-UHFFFAOYSA-N","Average Mass":376.136,"Monoisotopic Mass":373.99932}
{"CAS":"91-17-8","Substance Name":"Decalin","IUPAC Name":"Decahydronaphthalene","Molecular Formula":"C10H18","SMILES":"C1CCC2CCCCC2C1","InChI":"InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChIKey":"NNBZCPXTIHJBJL-UHFFFAOYSA-N","Average Mass":138.254,"Monoisotopic Mass":138.14085}
{"CAS":"61932-71-6","Substance Name":"Phycourobilin","IUPAC Name":"3-(2-{(Z)-[3-(2-Carboxyethyl)-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2S)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}\n-4-methyl-1H-pyrrol-3-yl)propanoic acid","Molecular Formula":"C33H42N4O6","SMILES":"[H][C@]1(CC2=N\\C(=C/C3=C(CCC(O)=O)C(C)=C(C[C@]4([H])NC(=O)C(C)=C4CC)N3)C(CCC(O)=O)=C2C)NC(=O)C(CC)=C1C","InChI":"InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1","InChIKey":"KDCCOOGTVSRCHX-YYVBKQGDSA-N","Average Mass":590.721,"Monoisotopic Mass":590.31043}
{"CAS":"150-86-7","Substance Name":"Phytol","IUPAC Name":"(2E,7R,11R)-3,7,11,15-Tetramethylhexadec-2-en-1-ol","Molecular Formula":"C20H40O","SMILES":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CO","InChI":"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1","InChIKey":"BOTWFXYSPFMFNR-PYDDKJGSSA-N","Average Mass":296.539,"Monoisotopic Mass":296.30792}
{"CAS":"15608-29-4","Substance Name":"Rhodium(III) bromide","IUPAC Name":"Rhodium(3+) tribromide","Molecular Formula":"Br3Rh","SMILES":"[Br-].[Br-].[Br-].[Rh+3]","InChI":"InChI=1S/3BrH.Rh/h3*1H;/q;;;+3/p-3","InChIKey":"MMRXYMKDBFSWJR-UHFFFAOYSA-K","Average Mass":342.618,"Monoisotopic Mass":339.66051}
{"CAS":"51-03-6","Substance Name":"Piperonyl butoxide","IUPAC Name":"5-{[2-(2-Butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole","Molecular Formula":"C19H30O5","SMILES":"CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC","InChI":"InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3","InChIKey":"FIPWRIJSWJWJAI-UHFFFAOYSA-N","Average Mass":338.444,"Monoisotopic Mass":338.20932}
{"CAS":"55149-05-8","Substance Name":"Pirolate","IUPAC Name":"Ethyl 7,8-dimethoxy-4-oxo-1,4-dihydropyrimido[4,5-b]quinoline-2-carboxylate","Molecular Formula":"C16H15N3O5","SMILES":"CCOC(=O)C1=NC(=O)C2=C(N1)N=C1C=C(OC)C(OC)=CC1=C2","InChI":"InChI=1S/C16H15N3O5/c1-4-24-16(21)14-18-13-9(15(20)19-14)5-8-6-11(22-2)12(23-3)7-10(8)17-13/h5-7H,4H2,1-3H3,(H,17,18,19,20)","InChIKey":"KIDJDJMACBOHKQ-UHFFFAOYSA-N","Average Mass":329.312,"Monoisotopic Mass":329.10117}
{"CAS":"NOCAS_861237","Substance Name":"2,2'-{(19-Amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl)bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid","IUPAC Name":"2,2'-{(19-Amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl)bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid","Molecular Formula":"C34H59NO15","SMILES":"CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O","InChI":"InChI=1/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)","InChIKey":"UVBUBMSSQKOIBE-UHFFFAOYSA-N","Average Mass":721.838,"Monoisotopic Mass":721.38847}
{"CAS":"NOCAS_1031838","Substance Name":"Confusarin","Molecular Formula":"C17H16O5","SMILES":"COC1=C(O)C=C2C=CC3=C(C=CC(O)=C3OC)C2=C1OC","InChI":"InChI=1S/C17H16O5/c1-20-15-11-5-4-9-8-13(19)16(21-2)17(22-3)14(9)10(11)6-7-12(15)18/h4-8,18-19H,1-3H3","InChIKey":"JHNVCKNCEVZGGC-UHFFFAOYSA-N","Average Mass":300.31,"Monoisotopic Mass":300.09977}
{"CAS":"13446-09-8","Substance Name":"Ammonium iodate","IUPAC Name":"Ammonium iodate","Molecular Formula":"H4INO3","SMILES":"[NH4+].[O-][I](=O)=O","InChI":"InChI=1S/HIO3.H3N/c2-1(3)4;/h(H,2,3,4);1H3","InChIKey":"ZRDJERPXCFOFCP-UHFFFAOYSA-N","Average Mass":192.94,"Monoisotopic Mass":192.92359}
{"CAS":"39255-32-8","Substance Name":"Ethyl 2-methylpentanoate","IUPAC Name":"Ethyl 2-methylpentanoate","Molecular Formula":"C8H16O2","SMILES":"CCCC(C)C(=O)OCC","InChI":"InChI=1/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3","InChIKey":"HZPKNSYIDSNZKW-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"7758-98-7","Substance Name":"Copper sulfate","IUPAC Name":"Copper(2+) sulfate","Molecular Formula":"CuO4S","SMILES":"[Cu++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"ARUVKPQLZAKDPS-UHFFFAOYSA-L","Average Mass":159.6,"Monoisotopic Mass":158.88133}
{"CAS":"63-42-3","Substance Name":"Lactose","IUPAC Name":"4-O-beta-D-Galactopyranosyl-beta-D-glucopyranose","Molecular Formula":"C12H22O11","SMILES":"[H][C@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO","InChI":"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1","InChIKey":"GUBGYTABKSRVRQ-DCSYEGIMSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"36531-26-7","Substance Name":"Oxantel","IUPAC Name":"3-[(E)-2-(1-Methyl-1,4,5,6-tetrahydropyrimidin-2-yl)ethenyl]phenol","Molecular Formula":"C13H16N2O","SMILES":"CN1CCCN=C1\\C=C\\C1=CC(O)=CC=C1","InChI":"InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+","InChIKey":"VRYKTHBAWRESFI-VOTSOKGWSA-N","Average Mass":216.284,"Monoisotopic Mass":216.12626}
{"CAS":"7036-58-0","Substance Name":"Propoxate","IUPAC Name":"Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate","Molecular Formula":"C15H18N2O2","SMILES":"CCCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1","InChI":"InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3","InChIKey":"LKGPZAQFNYKISK-UHFFFAOYSA-N","Average Mass":258.321,"Monoisotopic Mass":258.13683}
{"CAS":"1338-23-4","Substance Name":"2-Butanone peroxide","IUPAC Name":"2,2'-Peroxydi(butane-2-peroxol)","Molecular Formula":"C8H18O6","SMILES":"CCC(C)(OO)OOC(C)(CC)OO","InChI":"InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3","InChIKey":"WFUGQJXVXHBTEM-UHFFFAOYSA-N","Average Mass":210.226,"Monoisotopic Mass":210.11034}
{"CAS":"103586-12-5","Substance Name":"4-Amino-1-(3-pentyn-1-yl)-N-2-propen-1-yl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide","IUPAC Name":"4-Amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide","Molecular Formula":"C15H17N5O","SMILES":"CC#CCCN1N=CC2=C(N)C(=CN=C12)C(=O)NCC=C","InChI":"InChI=1S/C15H17N5O/c1-3-5-6-8-20-14-11(10-19-20)13(16)12(9-18-14)15(21)17-7-4-2/h4,9-10H,2,6-8H2,1H3,(H2,16,18)(H,17,21)","InChIKey":"ZPOHUNITDKKDQD-UHFFFAOYSA-N","Average Mass":283.335,"Monoisotopic Mass":283.14331}
{"CAS":"3106-85-2","Substance Name":"N-Acetyl-L-alpha-aspartyl-L-glutamic acid","IUPAC Name":"N-Acetyl-L-alpha-aspartyl-L-glutamic acid","Molecular Formula":"C11H16N2O8","SMILES":"CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O","InChI":"InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1","InChIKey":"OPVPGKGADVGKTG-BQBZGAKWSA-N","Average Mass":304.255,"Monoisotopic Mass":304.09067}
{"CAS":"20007-72-1","Substance Name":"3,4,8,8a-Tetrahydro-8a-methyl-(2H,7H)naphthalene-1,6-dione","IUPAC Name":"8a-Methyl-3,4,8,8a-tetrahydronaphthalene-1,6(2H,7H)-dione","Molecular Formula":"C11H14O2","SMILES":"CC12CCC(=O)C=C1CCCC2=O","InChI":"InChI=1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3","InChIKey":"DNHDRUMZDHWHKG-UHFFFAOYSA-N","Average Mass":178.231,"Monoisotopic Mass":178.09938}
{"CAS":"218600-53-4","Substance Name":"Bardoxolone methyl","IUPAC Name":"Methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate","Molecular Formula":"C32H43NO4","SMILES":"COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2","InChI":"InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1","InChIKey":"WPTTVJLTNAWYAO-KPOXMGGZSA-N","Average Mass":505.699,"Monoisotopic Mass":505.31921}
{"CAS":"113844-57-8","Substance Name":"beta-Estradiol 3-salicylate","IUPAC Name":"17beta-Hydroxyestra-1(10),2,4-trien-3-yl 2-hydroxybenzoate","Molecular Formula":"C25H28O4","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(OC(=O)C5=CC=CC=C5O)=CC=C34)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C25H28O4/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21,23,26-27H,6,8,10-13H2,1H3/t18-,19-,21+,23+,25+/m1/s1","InChIKey":"NPJMHIGAIIRVGT-CWWQDXLCSA-N","Average Mass":392.495,"Monoisotopic Mass":392.19876}
{"CAS":"34345-47-6","Substance Name":"Poly-L-aspartic acid sodium salt"}
{"CAS":"123864-00-6","Substance Name":"Poly(9,9-dioctylfluorene)","Molecular Formula":"(C29H40)n","SMILES":"CCCCCCCCC1(CCCCCCCC)C2=CC(-*)=CC=C2C2=CC=C(-*)C=C12 |$;;;;;;;;;;;;;;;;;;;;star_e;;;;;;;;star_e;;$,c:20,22,t:17,25,27,30,Sg:n:19,21,22,23,17,8,30,29,7,6,5,4,3,2,1,0,9,10,11,12,13,14,15,16,24,25,26,18,27::ht|"}
{"CAS":"109-99-9","Substance Name":"Tetrahydrofuran","IUPAC Name":"Oxolane","Molecular Formula":"C4H8O","SMILES":"C1CCOC1","InChI":"InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2","InChIKey":"WYURNTSHIVDZCO-UHFFFAOYSA-N","Average Mass":72.107,"Monoisotopic Mass":72.05751}
{"CAS":"67025-94-9","Substance Name":"6-[Bis(2-chloroethyl)amino]-17-(cyclopropylmethyl)-4,5-epoxymorphinan-3,14-diol","IUPAC Name":"6beta-[Bis(2-chloroethyl)amino]-17-(cyclopropylmethyl)-5alpha-4,5-epoxymorphinan-3,14-diol","Molecular Formula":"C24H32Cl2N2O3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CC[C@@]2([H])N(CCCl)CCCl","InChI":"InChI=1S/C24H32Cl2N2O3/c25-8-11-27(12-9-26)17-5-6-24(30)19-13-16-3-4-18(29)21-20(16)23(24,22(17)31-21)7-10-28(19)14-15-1-2-15/h3-4,15,17,19,22,29-30H,1-2,5-14H2/t17-,19-,22+,23+,24-/m1/s1","InChIKey":"OSLQQDMGHVQLCH-HRMPSQMFSA-N","Average Mass":467.43,"Monoisotopic Mass":466.179}
{"CAS":"2837-89-0","Substance Name":"2-Chloro-1,1,1,2-tetrafluoroethane","IUPAC Name":"2-Chloro-1,1,1,2-tetrafluoroethane","Molecular Formula":"C2HClF4","SMILES":"FC(Cl)C(F)(F)F","InChI":"InChI=1S/C2HClF4/c3-1(4)2(5,6)7/h1H","InChIKey":"BOUGCJDAQLKBQH-UHFFFAOYSA-N","Average Mass":136.47,"Monoisotopic Mass":135.97029}
{"CAS":"1641-17-4","Substance Name":"Mexenone","IUPAC Name":"(2-Hydroxy-4-methoxyphenyl)(4-methylphenyl)methanone","Molecular Formula":"C15H14O3","SMILES":"COC1=CC=C(C(=O)C2=CC=C(C)C=C2)C(O)=C1","InChI":"InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3","InChIKey":"MJVGBKJNTFCUJM-UHFFFAOYSA-N","Average Mass":242.274,"Monoisotopic Mass":242.09429}
{"CAS":"63877-76-9","Substance Name":"3-[(1E)-2-(4-Hydroxyphenyl)ethenyl]phenol","IUPAC Name":"3-[(E)-2-(4-Hydroxyphenyl)ethenyl]phenol","Molecular Formula":"C14H12O2","SMILES":"OC1=CC=C(\\C=C\\C2=CC(O)=CC=C2)C=C1","InChI":"InChI=1S/C14H12O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10,15-16H/b5-4+","InChIKey":"UFGKEFGYNRJIGO-SNAWJCMRSA-N","Average Mass":212.248,"Monoisotopic Mass":212.08373}
{"CAS":"4238-84-0","Substance Name":"Lysergic acid dimethylamide","IUPAC Name":"N,N,6-Trimethyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C18H21N3O","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N(C)C","InChI":"InChI=1S/C18H21N3O/c1-20(2)18(22)12-7-14-13-5-4-6-15-17(13)11(9-19-15)8-16(14)21(3)10-12/h4-7,9,12,16,19H,8,10H2,1-3H3/t12-,16-/m1/s1","InChIKey":"FWHSERNVTGTIJE-MLGOLLRUSA-N","Average Mass":295.386,"Monoisotopic Mass":295.16846}
{"CAS":"93-05-0","Substance Name":"N,N-Diethyl-4-aminoaniline","IUPAC Name":"N~1~,N~1~-Diethylbenzene-1,4-diamine","Molecular Formula":"C10H16N2","SMILES":"CCN(CC)C1=CC=C(N)C=C1","InChI":"InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3","InChIKey":"QNGVNLMMEQUVQK-UHFFFAOYSA-N","Average Mass":164.252,"Monoisotopic Mass":164.13135}
{"CAS":"7789-59-5","Substance Name":"Phosphoric tribromide","IUPAC Name":"Phosphoric tribromide","Molecular Formula":"Br3OP","SMILES":"BrP(Br)(Br)=O","InChI":"InChI=1S/Br3OP/c1-5(2,3)4","InChIKey":"UXCDUFKZSUBXGM-UHFFFAOYSA-N","Average Mass":286.685,"Monoisotopic Mass":283.72369}
{"CAS":"420-04-2","Substance Name":"Cyanamide","IUPAC Name":"Cyanamide","Molecular Formula":"CH2N2","SMILES":"NC#N","InChI":"InChI=1S/CH2N2/c2-1-3/h2H2","InChIKey":"XZMCDFZZKTWFGF-UHFFFAOYSA-N","Average Mass":42.041,"Monoisotopic Mass":42.0218}
{"CAS":"NOCAS_1027167","Substance Name":"(1-(2,4-Dimethoxy-5-propoxyphenyl)propan-2-amine)","Molecular Formula":"C14H23NO3","SMILES":"CCCOC1=CC(CC(C)N)=C(OC)C=C1OC","InChI":"InChI=1/C14H23NO3/c1-5-6-18-14-8-11(7-10(2)15)12(16-3)9-13(14)17-4/h8-10H,5-7,15H2,1-4H3","InChIKey":"FTJOFRCENIVFLC-UHFFFAOYNA-N","Average Mass":253.342,"Monoisotopic Mass":253.16779}
{"CAS":"546-28-1","Substance Name":"(+)-beta-Cedrene","IUPAC Name":"Cedr-8(15)-ene","Molecular Formula":"C15H24","SMILES":"[H][C@@]12CC[C@@H](C)[C@]11C[C@@H](C(=C)CC1)C2(C)C","InChI":"InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1","InChIKey":"DYLPEFGBWGEFBB-OSFYFWSMSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"148-71-0","Substance Name":"3-Methyl-4-amino-N,N-diethylaniline","IUPAC Name":"N~4~,N~4~-Diethyl-2-methylbenzene-1,4-diamine","Molecular Formula":"C11H18N2","SMILES":"CCN(CC)C1=CC=C(N)C(C)=C1","InChI":"InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3","InChIKey":"XBTWVJKPQPQTDW-UHFFFAOYSA-N","Average Mass":178.279,"Monoisotopic Mass":178.147}
{"CAS":"6627-88-9","Substance Name":"4-Allyl-2,6-dimethoxyphenol","IUPAC Name":"2,6-Dimethoxy-4-(prop-2-en-1-yl)phenol","Molecular Formula":"C11H14O3","SMILES":"COC1=CC(CC=C)=CC(OC)=C1O","InChI":"InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3","InChIKey":"FWMPKHMKIJDEMJ-UHFFFAOYSA-N","Average Mass":194.23,"Monoisotopic Mass":194.09429}
{"CAS":"382-45-6","Substance Name":"Adrenosterone","IUPAC Name":"Androst-4-ene-3,11,17-trione","Molecular Formula":"C19H24O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1","InChIKey":"RZRPTBIGEANTGU-IRIMSJTPSA-N","Average Mass":300.398,"Monoisotopic Mass":300.17255}
{"CAS":"2703-13-1","Substance Name":"BAY 29952","IUPAC Name":"O-Ethyl O-[4-(methylsulfanyl)phenyl] methylphosphonothioate","Molecular Formula":"C10H15O2PS2","SMILES":"CCOP(C)(=S)OC1=CC=C(SC)C=C1","InChI":"InChI=1S/C10H15O2PS2/c1-4-11-13(2,14)12-9-5-7-10(15-3)8-6-9/h5-8H,4H2,1-3H3","InChIKey":"LUCDVNXIIQYRLZ-UHFFFAOYSA-N","Average Mass":262.32,"Monoisotopic Mass":262.02511}
{"CAS":"872363-17-2","Substance Name":"Dipraglurant","IUPAC Name":"6-Fluoro-2-[4-(pyridin-2-yl)but-3-yn-1-yl]imidazo[1,2-a]pyridine","Molecular Formula":"C16H12FN3","SMILES":"FC1=CN2C=C(CCC#CC3=CC=CC=N3)N=C2C=C1","InChI":"InChI=1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2","InChIKey":"LZXMUJCJAWVHPZ-UHFFFAOYSA-N","Average Mass":265.291,"Monoisotopic Mass":265.10153}
{"CAS":"624-72-6","Substance Name":"1,2-Difluoroethane","IUPAC Name":"1,2-Difluoroethane","Molecular Formula":"C2H4F2","SMILES":"FCCF","InChI":"InChI=1S/C2H4F2/c3-1-2-4/h1-2H2","InChIKey":"AHFMSNDOYCFEPH-UHFFFAOYSA-N","Average Mass":66.051,"Monoisotopic Mass":66.02811}
{"CAS":"2540-54-7","Substance Name":"Glyceryl triricinoleate","IUPAC Name":"Propane-1,2,3-triyl (9Z,12R,9'Z,12'R,9''Z,12''R)tris(12-hydroxyoctadec-9-enoate)","Molecular Formula":"C57H104O9","SMILES":"CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/C[C@H](O)CCCCCC)OC(=O)CCCCCCC\\C=C/C[C@H](O)CCCCCC","InChI":"InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1","InChIKey":"ZEMPKEQAKRGZGQ-VBJOUPRGSA-N","Average Mass":933.45,"Monoisotopic Mass":932.76804}
{"CAS":"111-64-8","Substance Name":"Caprylyl chloride","IUPAC Name":"Octanoyl chloride","Molecular Formula":"C8H15ClO","SMILES":"CCCCCCCC(Cl)=O","InChI":"InChI=1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3","InChIKey":"REEZZSHJLXOIHL-UHFFFAOYSA-N","Average Mass":162.66,"Monoisotopic Mass":162.08114}
{"CAS":"98021-17-1","Substance Name":"S-(2-guanidylethyl)isothiourea","Molecular Formula":"C4H11N5S","SMILES":"NC(=N)NCCSC(N)=N","InChI":"InChI=1S/C4H11N5S/c5-3(6)9-1-2-10-4(7)8/h1-2H2,(H3,7,8)(H4,5,6,9)","InChIKey":"GSYGTVNTZHFQQH-UHFFFAOYSA-N","Average Mass":161.23,"Monoisotopic Mass":161.07352}
{"CAS":"110913-95-6","Substance Name":"N,N′-Bis[[3-[[(dimethylamino)carbonyl]oxy]-2-pyridinyl]methyl]-N,N,N′,N′-tetramethyl-1,8-octanediaminium dibromide","Molecular Formula":"C30H50Br2N6O4","SMILES":"[Br-].[Br-].CN(C)C(=O)OC1=C(C[N+](C)(C)CCCCCCCC[N+](C)(C)CC2=C(OC(=O)N(C)C)C=CC=N2)N=CC=C1","InChI":"InChI=1S/C30H50N6O4.2BrH/c1-33(2)29(37)39-27-17-15-19-31-25(27)23-35(5,6)21-13-11-9-10-12-14-22-36(7,8)24-26-28(18-16-20-32-26)40-30(38)34(3)4;;/h15-20H,9-14,21-24H2,1-8H3;2*1H/q+2;;/p-2","InChIKey":"ABTAGUMOWVVEGK-UHFFFAOYSA-L","Average Mass":718.576,"Monoisotopic Mass":716.22603}
{"CAS":"19624-22-7","Substance Name":"Pentaborane(9)","Molecular Formula":"B5H9","SMILES":"[H][B]123[B]456([H])[H][B]141([H])[H][B]211([H])[H][B]351([H])[H]6","InChI":"InChI=1S/B5H9/c6-2-1-3(2,6)5(1,8-3)4(1,2,7-2)9-5/h1-5H","InChIKey":"XPIBKKWNZBDJNI-UHFFFAOYSA-N","Average Mass":63.12,"Monoisotopic Mass":64.11695}
{"CAS":"627-53-2","Substance Name":"Selenide, diethyl-","IUPAC Name":"(Ethylselanyl)ethane","Molecular Formula":"C4H10Se","SMILES":"CC[Se]CC","InChI":"InChI=1S/C4H10Se/c1-3-5-4-2/h3-4H2,1-2H3","InChIKey":"ALCDAWARCQFJBA-UHFFFAOYSA-N","Average Mass":137.095,"Monoisotopic Mass":137.99477}
{"CAS":"582-59-2","Substance Name":"Indole-5,6-quinone","IUPAC Name":"1H-Indole-5,6-dione","Molecular Formula":"C8H5NO2","SMILES":"O=C1C=C2NC=CC2=CC1=O","InChI":"InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H","InChIKey":"IGGVVGHJSQSLFO-UHFFFAOYSA-N","Average Mass":147.133,"Monoisotopic Mass":147.03203}
{"CAS":"37025-55-1","Substance Name":"Carbetocin","IUPAC Name":"1-{(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl}-L-prol\nyl-L-leucylglycinamide","Molecular Formula":"C45H69N11O12S","SMILES":"[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC","InChI":"InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1","InChIKey":"NSTRIRCPWQHTIA-DTRKZRJBSA-N","Average Mass":988.17,"Monoisotopic Mass":987.48479}
{"CAS":"106-68-3","Substance Name":"3-Octanone","IUPAC Name":"Octan-3-one","Molecular Formula":"C8H16O","SMILES":"CCCCCC(=O)CC","InChI":"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3","InChIKey":"RHLVCLIPMVJYKS-UHFFFAOYSA-N","Average Mass":128.215,"Monoisotopic Mass":128.12011}
{"CAS":"590-35-2","Substance Name":"Pentane, 2,2-dimethyl-","IUPAC Name":"2,2-Dimethylpentane","Molecular Formula":"C7H16","SMILES":"CCCC(C)(C)C","InChI":"InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3","InChIKey":"CXOWYJMDMMMMJO-UHFFFAOYSA-N","Average Mass":100.205,"Monoisotopic Mass":100.1252}
{"CAS":"10075-85-1","Substance Name":"Anthracene, 9,10-bis(phenylethynyl)-","IUPAC Name":"9,10-Bis(phenylethynyl)anthracene","Molecular Formula":"C30H18","SMILES":"C1=CC=C(C=C1)C#CC1=C2C=CC=CC2=C(C#CC2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H","InChIKey":"ZHBOFZNNPZNWGB-UHFFFAOYSA-N","Average Mass":378.474,"Monoisotopic Mass":378.14085}
{"CAS":"31352-82-6","Substance Name":"Zolazepam","IUPAC Name":"4-(2-Fluorophenyl)-1,3,8-trimethyl-6,8-dihydropyrazolo[3,4-e][1,4]diazepin-7(1H)-one","Molecular Formula":"C15H15FN4O","SMILES":"CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F","InChI":"InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3","InChIKey":"GDSCFOSHSOWNDL-UHFFFAOYSA-N","Average Mass":286.31,"Monoisotopic Mass":286.12299}
{"CAS":"123318-82-1","Substance Name":"Clofarabine","IUPAC Name":"2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine","Molecular Formula":"C10H11ClFN5O3","SMILES":"NC1=NC(Cl)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F","InChI":"InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1","InChIKey":"WDDPHFBMKLOVOX-AYQXTPAHSA-N","Average Mass":303.68,"Monoisotopic Mass":303.05345}
{"CAS":"1092364-38-9","Substance Name":"Poziotinib","IUPAC Name":"1-(4-{[4-(3,4-Dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy}piperidin-1-yl)prop-2-en-1-one","Molecular Formula":"C23H21Cl2FN4O3","SMILES":"COC1=C(OC2CCN(CC2)C(=O)C=C)C=C2C(NC3=C(F)C(Cl)=C(Cl)C=C3)=NC=NC2=C1","InChI":"InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)","InChIKey":"LPFWVDIFUFFKJU-UHFFFAOYSA-N","Average Mass":491.34,"Monoisotopic Mass":490.09747}
{"CAS":"74698-38-7","Substance Name":"N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-1-butanamine","IUPAC Name":"N-[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]butan-1-amine","Molecular Formula":"C14H21NO2","SMILES":"CCCCNC(C)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C14H21NO2/c1-3-4-7-15-11(2)8-12-5-6-13-14(9-12)17-10-16-13/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3","InChIKey":"RDXVRDCQDITVDV-UHFFFAOYSA-N","Average Mass":235.327,"Monoisotopic Mass":235.15723}
{"CAS":"196078-29-2","Substance Name":"Mepolizumab"}
{"CAS":"53631-70-2","Substance Name":"2-Amino-1-phenyl-1-propanol hydrochloride","IUPAC Name":"2-Amino-1-phenylpropan-1-ol--hydrogen chloride (1/1)","Molecular Formula":"C9H14ClNO","SMILES":"Cl.CC(N)C(O)C1=CC=CC=C1","InChI":"InChI=1/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H","InChIKey":"DYWNLSQWJMTVGJ-UHFFFAOYNA-N","Average Mass":187.67,"Monoisotopic Mass":187.07639}
{"CAS":"53846-50-7","Substance Name":"8-Prenylnaringenin","IUPAC Name":"(2S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C20H20O5","SMILES":"CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1","InChIKey":"LPEPZZAVFJPLNZ-SFHVURJKSA-N","Average Mass":340.375,"Monoisotopic Mass":340.13107}
{"CAS":"73384-59-5","Substance Name":"Ceftriaxone","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-c\narboxylic acid","Molecular Formula":"C18H18N8O7S3","SMILES":"[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\C1=CSC(N)=N1)C(O)=O","InChI":"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1","InChIKey":"VAAUVRVFOQPIGI-SPQHTLEESA-N","Average Mass":554.57,"Monoisotopic Mass":554.04606}
{"CAS":"36635-61-7","Substance Name":"Tosylmethyl isocyanide","IUPAC Name":"1-(Isocyanomethanesulfonyl)-4-methylbenzene","Molecular Formula":"C9H9NO2S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)C[N+]#[C-]","InChI":"InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3","InChIKey":"CFOAUYCPAUGDFF-UHFFFAOYSA-N","Average Mass":195.24,"Monoisotopic Mass":195.0354}
{"CAS":"820-11-1","Substance Name":"3-Glycerophosphoric acid","IUPAC Name":"2-Hydroxy-3-(phosphonooxy)propanoic acid","Molecular Formula":"C3H7O7P","SMILES":"OC(COP(O)(O)=O)C(O)=O","InChI":"InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)","InChIKey":"OSJPPGNTCRNQQC-UHFFFAOYSA-N","Average Mass":186.056,"Monoisotopic Mass":185.99294}
{"CAS":"51037-88-8","Substance Name":"Tuclazepam","IUPAC Name":"[7-Chloro-5-(2-chlorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanol","Molecular Formula":"C17H16Cl2N2O","SMILES":"CN1C(CO)CN=C(C2=CC=CC=C2Cl)C2=CC(Cl)=CC=C12","InChI":"InChI=1/C17H16Cl2N2O/c1-21-12(10-22)9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21/h2-8,12,22H,9-10H2,1H3","InChIKey":"OOESZOOEEZGPST-UHFFFAOYSA-N","Average Mass":335.23,"Monoisotopic Mass":334.06397}
{"CAS":"108-10-1","Substance Name":"4-Methyl-2-pentanone","IUPAC Name":"4-Methylpentan-2-one","Molecular Formula":"C6H12O","SMILES":"CC(C)CC(C)=O","InChI":"InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3","InChIKey":"NTIZESTWPVYFNL-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"13637-63-3","Substance Name":"Chlorine pentafluoride","IUPAC Name":"Pentafluoro-lambda~5~-chlorane","Molecular Formula":"ClF5","SMILES":"F[Cl](F)(F)(F)F","InChI":"InChI=1S/ClF5/c2-1(3,4,5)6","InChIKey":"KNSWNNXPAWSACI-UHFFFAOYSA-N","Average Mass":130.44,"Monoisotopic Mass":129.96087}
{"CAS":"21946-79-2","Substance Name":"Tenitramine","IUPAC Name":"[(Ethane-1,2-diyl)bis(nitrilo)di(ethane-2,1-diyl)] tetranitrate","Molecular Formula":"C10H20N6O12","SMILES":"[O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O","InChI":"InChI=1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2","InChIKey":"DLDKCSIJFIPYRK-UHFFFAOYSA-N","Average Mass":416.3,"Monoisotopic Mass":416.11392}
{"CAS":"7440-01-9","Substance Name":"Neon","IUPAC Name":"Neon","Molecular Formula":"Ne","SMILES":"[Ne]","InChI":"InChI=1S/Ne","InChIKey":"GKAOGPIIYCISHV-UHFFFAOYSA-N","Average Mass":20.1797,"Monoisotopic Mass":19.99244}
{"CAS":"60-54-8","Substance Name":"Tetracycline","IUPAC Name":"(4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C22H24N2O8","SMILES":"[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O","InChI":"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1","InChIKey":"OFVLGDICTFRJMM-WESIUVDSSA-N","Average Mass":444.44,"Monoisotopic Mass":444.15327}
{"CAS":"3607-78-1","Substance Name":"Propane, 1,1,1,3,3,3-hexachloro-","IUPAC Name":"1,1,1,3,3,3-Hexachloropropane","Molecular Formula":"C3H2Cl6","SMILES":"ClC(Cl)(Cl)CC(Cl)(Cl)Cl","InChI":"InChI=1S/C3H2Cl6/c4-2(5,6)1-3(7,8)9/h1H2","InChIKey":"BBEAZDGZMVABIC-UHFFFAOYSA-N","Average Mass":250.75,"Monoisotopic Mass":247.82877}
{"CAS":"1126-61-0","Substance Name":"Hydroxychavicol","IUPAC Name":"4-(Prop-2-en-1-yl)benzene-1,2-diol","Molecular Formula":"C9H10O2","SMILES":"OC1=C(O)C=C(CC=C)C=C1","InChI":"InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2","InChIKey":"FHEHIXJLCWUPCZ-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"107936-65-2","Substance Name":"alpha-Gliadin (43-49)","IUPAC Name":"L-Tyrosyl-L-prolyl-L-glutaminyl-L-prolyl-L-glutaminyl-L-prolyl-L-phenylalanine","Molecular Formula":"C43H57N9O11","SMILES":"N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C43H57N9O11/c44-28(23-26-12-14-27(53)15-13-26)40(59)50-20-4-9-32(50)37(56)47-29(16-18-35(45)54)41(60)51-21-5-10-33(51)38(57)48-30(17-19-36(46)55)42(61)52-22-6-11-34(52)39(58)49-31(43(62)63)24-25-7-2-1-3-8-25/h1-3,7-8,12-15,28-34,53H,4-6,9-11,16-24,44H2,(H2,45,54)(H2,46,55)(H,47,56)(H,48,57)(H,49,58)(H,62,63)/t28-,29-,30-,31-,32-,33-,34-/m0/s1","InChIKey":"QGFISQMZJLWFEE-NXBWRCJVSA-N","Average Mass":875.981,"Monoisotopic Mass":875.41775}
{"CAS":"65619-06-9","Substance Name":"4-(Dimethylamino)-4-(4-methylphenyl)cyclohexanone","IUPAC Name":"4-(Dimethylamino)-4-(4-methylphenyl)cyclohexan-1-one","Molecular Formula":"C15H21NO","SMILES":"CN(C)C1(CCC(=O)CC1)C1=CC=C(C)C=C1","InChI":"InChI=1S/C15H21NO/c1-12-4-6-13(7-5-12)15(16(2)3)10-8-14(17)9-11-15/h4-7H,8-11H2,1-3H3","InChIKey":"VCEODKLEIJWHMI-UHFFFAOYSA-N","Average Mass":231.339,"Monoisotopic Mass":231.16231}
{"CAS":"23978-09-8","Substance Name":"2,2,2-Cryptand","IUPAC Name":"4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane","Molecular Formula":"C18H36N2O6","SMILES":"C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2","InChI":"InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2","InChIKey":"AUFVJZSDSXXFOI-UHFFFAOYSA-N","Average Mass":376.494,"Monoisotopic Mass":376.25734}
{"CAS":"1354634-09-5","Substance Name":"1-[(7R)-3-Bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N-(2-methoxybenzyl)methanamine","Molecular Formula":"C19H22BrNO3","SMILES":"COC1=CC(Br)=C(OC)C2=C1[C@H](CNCC1=CC=CC=C1OC)C2","InChI":"InChI=1S/C19H22BrNO3/c1-22-16-7-5-4-6-12(16)10-21-11-13-8-14-18(13)17(23-2)9-15(20)19(14)24-3/h4-7,9,13,21H,8,10-11H2,1-3H3/t13-/m0/s1","InChIKey":"CLSBQRBXTFTLEX-ZDUSSCGKSA-N","Average Mass":392.293,"Monoisotopic Mass":391.07831}
{"CAS":"911637-19-9","Substance Name":"Gemigliptin","Molecular Formula":"C18H19F8N5O2","SMILES":"N[C@H](CN1CC(F)(F)CCC1=O)CC(=O)N1CCC2=C(C1)N=C(N=C2C(F)(F)F)C(F)(F)F","InChI":"InChI=1/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/s2","InChIKey":"ZWPRRQZNBDYKLH-IMWMWJONNA-N","Average Mass":489.37,"Monoisotopic Mass":489.1411}
{"CAS":"101625-35-8","Substance Name":"Methylenedioxyaminotetralin","IUPAC Name":"5,6,7,8-Tetrahydro-2H-naphtho[2,3-d][1,3]dioxol-6-amine","Molecular Formula":"C11H13NO2","SMILES":"NC1CCC2=CC3=C(OCO3)C=C2C1","InChI":"InChI=1/C11H13NO2/c12-9-2-1-7-4-10-11(14-6-13-10)5-8(7)3-9/h4-5,9H,1-3,6,12H2","InChIKey":"AWSBQWZZLBPUQH-UHFFFAOYSA-N","Average Mass":191.23,"Monoisotopic Mass":191.09463}
{"CAS":"10043-27-3","Substance Name":"Terbium nitrate","IUPAC Name":"Terbium(3+) trinitrate","Molecular Formula":"N3O9Tb","SMILES":"[Tb+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/3NO3.Tb/c3*2-1(3)4;/q3*-1;+3","InChIKey":"YJVUGDIORBKPLC-UHFFFAOYSA-N","Average Mass":344.937,"Monoisotopic Mass":344.8888}
{"CAS":"1572-52-7","Substance Name":"2-Methyleneglutaronitrile","IUPAC Name":"2-Methylidenepentanedinitrile","Molecular Formula":"C6H6N2","SMILES":"C=C(CCC#N)C#N","InChI":"InChI=1S/C6H6N2/c1-6(5-8)3-2-4-7/h1-3H2","InChIKey":"NGCJVMZXRCLPRQ-UHFFFAOYSA-N","Average Mass":106.128,"Monoisotopic Mass":106.0531}
{"CAS":"7784-42-1","Substance Name":"Arsine","IUPAC Name":"Arsane","Molecular Formula":"AsH3","SMILES":"[AsH3]","InChI":"InChI=1S/AsH3/h1H3","InChIKey":"RBFQJDQYXXHULB-UHFFFAOYSA-N","Average Mass":77.946,"Monoisotopic Mass":77.94507}
{"CAS":"1151942-85-6","Substance Name":"Annine 6 plus","IUPAC Name":"10-(Dibutylamino)-2-[3-(trimethylazaniumyl)propyl]chryseno[2,1-f]isoquinolin-2-ium dibromide","Molecular Formula":"C39H47Br2N3","SMILES":"[Br-].[Br-].CCCCN(CCCC)C1=CC2=C(C=C1)C1=C(C=C2)C2=C(C=C1)C1=C(C=C2)C2=C(C=C1)C=[N+](CCC[N+](C)(C)C)C=C2","InChI":"InChI=1S/C39H47N3.2BrH/c1-6-8-23-41(24-9-7-2)31-13-16-32-29(27-31)11-14-36-34(32)17-19-39-37-15-12-30-28-40(22-10-26-42(3,4)5)25-21-33(30)35(37)18-20-38(36)39;;/h11-21,25,27-28H,6-10,22-24,26H2,1-5H3;2*1H/q+2;;/p-2","InChIKey":"LGXPDFMRHWKUGJ-UHFFFAOYSA-L","Average Mass":717.634,"Monoisotopic Mass":715.21367}
{"CAS":"118-45-6","Substance Name":"4-Chlorophthalic anhydride","IUPAC Name":"5-Chloro-2-benzofuran-1,3-dione","Molecular Formula":"C8H3ClO3","SMILES":"ClC1=CC2=C(C=C1)C(=O)OC2=O","InChI":"InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H","InChIKey":"BTTRMCQEPDPCPA-UHFFFAOYSA-N","Average Mass":182.56,"Monoisotopic Mass":181.97707}
{"CAS":"105119-22-0","Substance Name":"5-Butyl-4-methyldihydro-2(3H)-furanone, trans-(-)-","IUPAC Name":"(4R,5S)-5-Butyl-4-methyloxolan-2-one","Molecular Formula":"C9H16O2","SMILES":"CCCC[C@@H]1OC(=O)C[C@H]1C","InChI":"InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1","InChIKey":"WNVCMFHPRIBNCW-SFYZADRCSA-N","Average Mass":156.225,"Monoisotopic Mass":156.11503}
{"CAS":"1314-27-8","Substance Name":"Lead oxide (Pb2O3)","Molecular Formula":"H2O3Pb2","SMILES":"[O--].[O--].[O--].[PbH+3].[PbH+3]","InChI":"InChI=1S/3O.2Pb.2H/q3*-2;2*+3;;","InChIKey":"GEELLVXQXVMVAE-UHFFFAOYSA-N","Average Mass":464.4,"Monoisotopic Mass":465.9537}
{"CAS":"NOCAS_1046287","Substance Name":"Piscarinines"}
{"CAS":"13446-56-5","Substance Name":"Molybdenum(II) bromide","Molecular Formula":"Br2Mo","SMILES":"[Br-].[Br-].[Mo++]","InChI":"InChI=1S/2BrH.Mo/h2*1H;/q;;+2/p-2","InChIKey":"GMMJTCLAKDKBCZ-UHFFFAOYSA-L","Average Mass":255.76,"Monoisotopic Mass":255.74208}
{"CAS":"253446-15-0","Substance Name":"(R)-SKF 81297 hydrobromide","IUPAC Name":"(1R)-6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol--hydrogen bromide (1/1)","Molecular Formula":"C16H17BrClNO2","SMILES":"Br.OC1=CC2=C(CCNC[C@@H]2C2=CC=CC=C2)C(Cl)=C1O","InChI":"InChI=1S/C16H16ClNO2.BrH/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20;/h1-5,8,13,18-20H,6-7,9H2;1H/t13-;/m1./s1","InChIKey":"RMIJGBMRNYUZRG-BTQNPOSSSA-N","Average Mass":370.67,"Monoisotopic Mass":369.01312}
{"CAS":"496835-35-9","Substance Name":"Methisosildenafil","IUPAC Name":"5-{5-[(3R,5S)-3,5-Dimethylpiperazine-1-sulfonyl]-2-ethoxyphenyl}-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one","Molecular Formula":"C23H32N6O4S","SMILES":"CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1","InChI":"InChI=1/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+","InChIKey":"NFSWSZIPXJAYLR-GASCZTMLNA-N","Average Mass":488.61,"Monoisotopic Mass":488.22057}
{"CAS":"75444-65-4","Substance Name":"Pirenperone","IUPAC Name":"3-{2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one","Molecular Formula":"C23H24FN3O2","SMILES":"CC1=C(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C(=O)N2C=CC=CC2=N1","InChI":"InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3","InChIKey":"HXCNRYXBZNHDNE-UHFFFAOYSA-N","Average Mass":393.462,"Monoisotopic Mass":393.18525}
{"CAS":"626-93-7","Substance Name":"2-​Hexanol","IUPAC Name":"Hexan-2-ol","Molecular Formula":"C6H14O","SMILES":"CCCCC(C)O","InChI":"InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3","InChIKey":"QNVRIHYSUZMSGM-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"74896-22-3","Substance Name":"Phosphanylidyneacetonitrile","IUPAC Name":"Phosphanylidyneacetonitrile","Molecular Formula":"C2NP","SMILES":"N#CC#P","InChI":"InChI=1S/C2NP/c3-1-2-4","InChIKey":"ZDTBSGXXDJXYMT-UHFFFAOYSA-N","Average Mass":69.003,"Monoisotopic Mass":68.97684}
{"CAS":"75-39-8","Substance Name":"1-Aminoethanol","IUPAC Name":"1-Aminoethan-1-ol","Molecular Formula":"C2H7NO","SMILES":"CC(N)O","InChI":"InChI=1/C2H7NO/c1-2(3)4/h2,4H,3H2,1H3","InChIKey":"UJPKMTDFFUTLGM-UHFFFAOYNA-N","Average Mass":61.084,"Monoisotopic Mass":61.05276}
{"CAS":"99592-32-2","Substance Name":"Sertaconazole","IUPAC Name":"1-{2-[(7-Chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole","Molecular Formula":"C20H15Cl3N2OS","SMILES":"ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl","InChI":"InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2","InChIKey":"JLGKQTAYUIMGRK-UHFFFAOYSA-N","Average Mass":437.76,"Monoisotopic Mass":435.99707}
{"CAS":"12044-54-1","Substance Name":"Arsenic telluride (As2Te3)","Molecular Formula":"As2Te3","SMILES":"[As+3].[As+3].[Te--].[Te--].[Te--]","InChI":"InChI=1S/2As.3Te/q2*+3;3*-2","InChIKey":"YMQHRIHZYGZLEK-UHFFFAOYSA-N","Average Mass":532.64,"Monoisotopic Mass":539.56186}
{"CAS":"3226-65-1","Substance Name":"Methionine sulfoxide","IUPAC Name":"(2S)-2-Amino-4-(methanesulfinyl)butanoic acid","Molecular Formula":"C5H11NO3S","SMILES":"CS(=O)CC[C@H](N)C(O)=O","InChI":"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1","InChIKey":"QEFRNWWLZKMPFJ-YGVKFDHGSA-N","Average Mass":165.21,"Monoisotopic Mass":165.04596}
{"CAS":"34279-44-2","Substance Name":"Dehydroaltenusin","Molecular Formula":"C15H12O6","SMILES":"COC1=CC(O)=C2C(=O)OC3(C)C=C(O)C(=O)C=C3C2=C1","InChI":"InChI=1/C15H12O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-6,17-18H,1-2H3","InChIKey":"YWYZLBQRCUAQAV-UHFFFAOYNA-N","Average Mass":288.255,"Monoisotopic Mass":288.06339}
{"CAS":"1310-66-3","Substance Name":"Lithium hydroxide hydrate","IUPAC Name":"Lithium hydroxide--water (1/1/1)","Molecular Formula":"H3LiO2","SMILES":"[Li+].O.[OH-]","InChI":"InChI=1S/Li.2H2O/h;2*1H2/q+1;;/p-1","InChIKey":"GLXDVVHUTZTUQK-UHFFFAOYSA-M","Average Mass":41.96,"Monoisotopic Mass":42.02931}
{"CAS":"NOCAS_1045148","Substance Name":"Mischmetal"}
{"CAS":"73624-47-2","Substance Name":"9-[(1S,2S,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-3-yl]-9-borabicyclo[3.3.1]nonane","IUPAC Name":"9-[(1R,2S,3R,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane","Molecular Formula":"C18H31B","SMILES":"[H]C12CCCC([H])(CCC1)B2[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C","InChI":"InChI=1S/C18H31B/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14/h12-17H,4-11H2,1-3H3/t12-,13+,14?,15?,16-,17-/m1/s1","InChIKey":"VCDGSBJCRYTLNU-CJGYBVCLSA-N","Average Mass":258.26,"Monoisotopic Mass":258.25188}
{"CAS":"220448-02-2","Substance Name":"7-Chloro-4,5-dihydro-N,N,5-trimethyl-4-oxo-3-phenyl-3H-pyridazino[4,5-b]indole-1-acetamide","IUPAC Name":"2-(7-Chloro-5-methyl-4-oxo-3-phenyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide","Molecular Formula":"C21H19ClN4O2","SMILES":"CN(C)C(=O)CC1=NN(C2=CC=CC=C2)C(=O)C2=C1C1=C(C=C(Cl)C=C1)N2C","InChI":"InChI=1S/C21H19ClN4O2/c1-24(2)18(27)12-16-19-15-10-9-13(22)11-17(15)25(3)20(19)21(28)26(23-16)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3","InChIKey":"HJSQVJOROCIILI-UHFFFAOYSA-N","Average Mass":394.86,"Monoisotopic Mass":394.11965}
{"CAS":"33124-50-4","Substance Name":"Fluocortin","IUPAC Name":"6alpha-Fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-oic acid","Molecular Formula":"C22H27FO5","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)C(O)=O","InChI":"InChI=1S/C22H27FO5/c1-10-6-13-12-8-15(23)14-7-11(24)4-5-21(14,2)18(12)16(25)9-22(13,3)17(10)19(26)20(27)28/h4-5,7,10,12-13,15-18,25H,6,8-9H2,1-3H3,(H,27,28)/t10-,12+,13+,15+,16+,17-,18-,21+,22+/m1/s1","InChIKey":"PUWHHWCHAVXSIG-NCLPIGKXSA-N","Average Mass":390.451,"Monoisotopic Mass":390.18425}
{"CAS":"13444-94-5","Substance Name":"Palladium bromide (PdBr2)","IUPAC Name":"Palladium(2+) dibromide","Molecular Formula":"Br2Pd","SMILES":"Br[Pd]Br","InChI":"InChI=1S/2BrH.Pd/h2*1H;/q;;+2/p-2","InChIKey":"INIOZDBICVTGEO-UHFFFAOYSA-L","Average Mass":266.23,"Monoisotopic Mass":263.74016}
{"CAS":"127294-70-6","Substance Name":"Balofloxacin","IUPAC Name":"1-Cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C20H24FN3O4","SMILES":"CNC1CCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O","InChI":"InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)","InChIKey":"MGQLHRYJBWGORO-UHFFFAOYSA-N","Average Mass":389.427,"Monoisotopic Mass":389.17508}
{"CAS":"541-35-5","Substance Name":"Butanamide","IUPAC Name":"Butanamide","Molecular Formula":"C4H9NO","SMILES":"CCCC(N)=O","InChI":"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)","InChIKey":"DNSISZSEWVHGLH-UHFFFAOYSA-N","Average Mass":87.122,"Monoisotopic Mass":87.06841}
{"CAS":"914458-31-4","Substance Name":"[5-(3-Fluorophenyl)-1-pentyl-1H-pyrrol-3-yl](naphthalen-1-yl)methanone","IUPAC Name":"[5-(3-Fluorophenyl)-1-pentyl-1H-pyrrol-3-yl](naphthalen-1-yl)methanone","Molecular Formula":"C26H24FNO","SMILES":"CCCCCN1C=C(C=C1C1=CC(F)=CC=C1)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C26H24FNO/c1-2-3-6-15-28-18-21(17-25(28)20-11-7-12-22(27)16-20)26(29)24-14-8-10-19-9-4-5-13-23(19)24/h4-5,7-14,16-18H,2-3,6,15H2,1H3","InChIKey":"OCOICOMCAJNSCA-UHFFFAOYSA-N","Average Mass":385.482,"Monoisotopic Mass":385.18419}
{"CAS":"555-55-5","Substance Name":"6-[(E)-2-(3,4-Dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one","IUPAC Name":"6-[(E)-2-(3,4-Dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one","Molecular Formula":"C13H10O5","SMILES":"OC1=CC(=O)OC(\\C=C\\C2=CC=C(O)C(O)=C2)=C1","InChI":"InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+","InChIKey":"SGJNQVTUYXCBKH-HNQUOIGGSA-N","Average Mass":246.218,"Monoisotopic Mass":246.05282}
{"CAS":"5119-48-2","Substance Name":"Withaferin A","IUPAC Name":"(22R)-4beta,27-Dihydroxy-5beta,6beta,17alpha-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione","Molecular Formula":"C28H38O6","SMILES":"[H][C@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@]1([H])CC(C)=C(CO)C(=O)O1","InChI":"InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18-,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1","InChIKey":"DBRXOUCRJQVYJQ-ORKLCKSESA-N","Average Mass":470.606,"Monoisotopic Mass":470.26684}
{"CAS":"643-60-7","Substance Name":"Anhalamine","IUPAC Name":"6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol","Molecular Formula":"C11H15NO3","SMILES":"COC1=C(OC)C(O)=C2CNCCC2=C1","InChI":"InChI=1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3","InChIKey":"DVQVXTPSJBCBJI-UHFFFAOYSA-N","Average Mass":209.245,"Monoisotopic Mass":209.10519}
{"CAS":"14222-60-7","Substance Name":"Prothionamide","IUPAC Name":"2-Propylpyridine-4-carbothioamide","Molecular Formula":"C9H12N2S","SMILES":"CCCC1=CC(=CC=N1)C(N)=S","InChI":"InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)","InChIKey":"VRDIULHPQTYCLN-UHFFFAOYSA-N","Average Mass":180.27,"Monoisotopic Mass":180.07212}
{"CAS":"299-42-3","Substance Name":"Ephedrine","IUPAC Name":"(1R,2S)-2-(Methylamino)-1-phenylpropan-1-ol","Molecular Formula":"C10H15NO","SMILES":"CN[C@@H](C)[C@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1","InChIKey":"KWGRBVOPPLSCSI-WPRPVWTQSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"10592-65-1","Substance Name":"Quingestanol","IUPAC Name":"3-(Cyclopentyloxy)-17alpha-19-norpregna-3,5-dien-20-yn-17-ol","Molecular Formula":"C25H34O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@H]34)OC3CCCC3)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C25H34O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,8,16,18,20-23,26H,4-7,9-15H2,2H3/t20-,21+,22+,23-,24-,25-/m0/s1","InChIKey":"PCJFRMOEZQQSAX-AIOSZGMZSA-N","Average Mass":366.545,"Monoisotopic Mass":366.25588}
{"CAS":"74-99-7","Substance Name":"1-Propyne","IUPAC Name":"Prop-1-yne","Molecular Formula":"C3H4","SMILES":"CC#C","InChI":"InChI=1S/C3H4/c1-3-2/h1H,2H3","InChIKey":"MWWATHDPGQKSAR-UHFFFAOYSA-N","Average Mass":40.065,"Monoisotopic Mass":40.0313}
{"CAS":"96-41-3","Substance Name":"Cyclopentanol","IUPAC Name":"Cyclopentanol","Molecular Formula":"C5H10O","SMILES":"OC1CCCC1","InChI":"InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2","InChIKey":"XCIXKGXIYUWCLL-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"1041-01-6","Substance Name":"3,5-Diiodo-L-thyronine","IUPAC Name":"O-(4-Hydroxyphenyl)-3,5-diiodo-L-tyrosine","Molecular Formula":"C15H13I2NO4","SMILES":"N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O","InChI":"InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1","InChIKey":"ZHSOTLOTTDYIIK-ZDUSSCGKSA-N","Average Mass":525.081,"Monoisotopic Mass":524.8934}
{"CAS":"41931-86-6","Substance Name":"Oxyprothepin decanoate","IUPAC Name":"3-{4-[8-(Methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazin-1-yl}propyl decanoate","Molecular Formula":"C32H46N2O2S2","SMILES":"CCCCCCCCCC(=O)OCCCN1CCN(CC1)C1CC2=CC=CC=C2SC2=C1C=C(SC)C=C2","InChI":"InChI=1/C32H46N2O2S2/c1-3-4-5-6-7-8-9-15-32(35)36-23-12-18-33-19-21-34(22-20-33)29-24-26-13-10-11-14-30(26)38-31-17-16-27(37-2)25-28(29)31/h10-11,13-14,16-17,25,29H,3-9,12,15,18-24H2,1-2H3","InChIKey":"SUVSVBSQNAUQJU-UHFFFAOYSA-N","Average Mass":554.85,"Monoisotopic Mass":554.30007}
{"CAS":"9004-65-3","Substance Name":"Hydroxypropyl methyl cellulose"}
{"CAS":"12032-20-1","Substance Name":"Lutetium oxide (Lu2O3)"}
{"CAS":"60-26-4","Substance Name":"N,N,N,N',N',N'-Hexamethylhexane-1,6-diaminium","IUPAC Name":"N~1~,N~1~,N~1~,N~6~,N~6~,N~6~-Hexamethylhexane-1,6-bis(aminium)","Molecular Formula":"C12H30N2","SMILES":"C[N+](C)(C)CCCCCC[N+](C)(C)C","InChI":"InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2","InChIKey":"VZJFGSRCJCXDSG-UHFFFAOYSA-N","Average Mass":202.385,"Monoisotopic Mass":202.2398}
{"CAS":"70124-77-5","Substance Name":"Flucythrinate","IUPAC Name":"Cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate","Molecular Formula":"C26H23F2NO4","SMILES":"CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(OC(F)F)C=C1","InChI":"InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3","InChIKey":"GBIHOLCMZGAKNG-UHFFFAOYSA-N","Average Mass":451.47,"Monoisotopic Mass":451.15951}
{"CAS":"1070-89-9","Substance Name":"N-Sodiohexamethyldisilazane","IUPAC Name":"Sodium trimethyl-N-(trimethylsilyl)silanaminide","Molecular Formula":"C6H18NNaSi2","SMILES":"[Na+].C[Si](C)(C)[N-][Si](C)(C)C","InChI":"InChI=1S/C6H18NSi2.Na/c1-8(2,3)7-9(4,5)6;/h1-6H3;/q-1;+1","InChIKey":"WRIKHQLVHPKCJU-UHFFFAOYSA-N","Average Mass":183.377,"Monoisotopic Mass":183.08755}
{"CAS":"745017-94-1","Substance Name":"Monomethyl auristatin F","Molecular Formula":"C39H65N5O8","SMILES":"CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C","InChI":"InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t25-,26+,28-,29-,30+,32-,33-,34-,35+/m0/s1","InChIKey":"MFRNYXJJRJQHNW-DEMKXPNLSA-N","Average Mass":731.976,"Monoisotopic Mass":731.48331}
{"CAS":"1109-11-1","Substance Name":"8'-Apo-beta, psi-carotenoid acid, ethyl ester","IUPAC Name":"Ethyl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate","Molecular Formula":"C32H44O2","SMILES":"CCOC(=O)C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3/b11-10+,17-12+,19-13+,23-22+,25-15+,26-16+,27-18+,29-20+","InChIKey":"GIRXTOSJOKKBHO-BQTUIHPCSA-N","Average Mass":460.702,"Monoisotopic Mass":460.33413}
{"CAS":"911823-45-5","Substance Name":"Luteophanol D","Molecular Formula":"C67H116O25","SMILES":"CC(C(O)C(O)C\\C=C\\CC(O)C\\C=C\\CC(O)CCCC(O)CCCC(O)CO)C(O)C(O)CC(O)CC\\C(C)=C\\C(O)C(O)C1OC(CC(O)C1O)C(O)CCC(=C)C(O)C(O)C1CC(O)C(O)C(O1)C(O)C(O)\\C=C\\CCC(O)\\C=C\\C=C\\C(O)CCC=C","InChI":"InChI=1/C67H116O25/c1-5-6-17-42(69)18-7-8-19-44(71)23-12-14-29-51(78)61(86)66-64(89)55(82)37-57(92-66)65(90)58(83)40(3)31-33-49(76)56-36-54(81)63(88)67(91-56)62(87)52(79)34-39(2)30-32-47(74)35-53(80)60(85)41(4)59(84)50(77)28-13-11-22-43(70)20-9-10-21-45(72)24-15-25-46(73)26-16-27-48(75)38-68/h5,7-11,13-14,18-19,29,34,41-90H,1,3,6,12,15-17,20-28,30-33,35-38H2,2,4H3/b10-9+,13-11+,18-7+,19-8+,29-14+,39-34+","InChIKey":"NKWUSOBLQSOJIP-NYYHQSLTNA-N","Average Mass":1321.64,"Monoisotopic Mass":1320.78057}
{"CAS":"572924-54-0","Substance Name":"Ridaforolimus","Molecular Formula":"C53H84NO14P","SMILES":"[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OP(C)(C)=O)[C@@H](C1)OC","InChI":"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1","InChIKey":"BUROJSBIWGDYCN-GAUTUEMISA-N","Average Mass":990.222,"Monoisotopic Mass":989.56294}
{"CAS":"7788-97-8","Substance Name":"Chromium trifluoride","IUPAC Name":"Chromium(3+) trifluoride","Molecular Formula":"CrF3","SMILES":"F[Cr](F)F","InChI":"InChI=1S/Cr.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"FTBATIJJKIIOTP-UHFFFAOYSA-K","Average Mass":108.9913,"Monoisotopic Mass":108.93572}
{"CAS":"537-40-6","Substance Name":"Trilinolein C18:2","IUPAC Name":"Propane-1,2,3-triyl (9Z,12Z,9'Z,12'Z,9''Z,12''Z)tri-octadeca-9,12-dienoate","Molecular Formula":"C57H98O6","SMILES":"CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC","InChI":"InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-","InChIKey":"HBOQXIRUPVQLKX-BBWANDEASA-N","Average Mass":879.405,"Monoisotopic Mass":878.73634}
{"CAS":"15866-90-7","Substance Name":"Incyclinide","Molecular Formula":"C19H17NO7","SMILES":"[H][C@@]12CC3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C[C@]1([H])C2","InChI":"InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1","InChIKey":"ZXFCRFYULUUSDW-OWXODZSWSA-N","Average Mass":371.345,"Monoisotopic Mass":371.1005}
{"CAS":"703-95-7","Substance Name":"5-Fluoroorotic acid","IUPAC Name":"5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid","Molecular Formula":"C5H3FN2O4","SMILES":"OC(=O)C1=C(F)C(=O)NC(=O)N1","InChI":"InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)","InChIKey":"SEHFUALWMUWDKS-UHFFFAOYSA-N","Average Mass":174.087,"Monoisotopic Mass":174.00769}
{"CAS":"12059-95-9","Substance Name":"Plutonium dioxide","IUPAC Name":"Bis(oxido)plutonium","Molecular Formula":"O2Pu","SMILES":"O=[Pu]=O","InChI":"InChI=1S/2O.Pu","InChIKey":"BCQXDWAYMKTIFQ-UHFFFAOYSA-N","Average Mass":275.998,"Monoisotopic Mass":275.99}
{"CAS":"50-14-6","Substance Name":"Ergocalciferol","IUPAC Name":"(3S,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol","Molecular Formula":"C28H44O","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)\\C=C\\[C@H](C)C(C)C","InChI":"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1","InChIKey":"MECHNRXZTMCUDQ-RKHKHRCZSA-N","Average Mass":396.659,"Monoisotopic Mass":396.33922}
{"CAS":"510758-28-8","Substance Name":"Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine","IUPAC Name":"1-(1-Benzyl-1H-1,2,3-triazol-4-yl)-N,N-bis[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]methanamine","Molecular Formula":"C30H30N10","SMILES":"C(N(CC1=CN(CC2=CC=CC=C2)N=N1)CC1=CN(CC2=CC=CC=C2)N=N1)C1=CN(CC2=CC=CC=C2)N=N1","InChI":"InChI=1S/C30H30N10/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27/h1-15,22-24H,16-21H2","InChIKey":"WKGZJBVXZWCZQC-UHFFFAOYSA-N","Average Mass":530.64,"Monoisotopic Mass":530.26549}
{"CAS":"53188-07-1","Substance Name":"Trolox","IUPAC Name":"6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid","Molecular Formula":"C14H18O4","SMILES":"CC1=C(C)C2=C(CCC(C)(O2)C(O)=O)C(C)=C1O","InChI":"InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)","InChIKey":"GLEVLJDDWXEYCO-UHFFFAOYSA-N","Average Mass":250.294,"Monoisotopic Mass":250.12051}
{"CAS":"76-87-9","Substance Name":"Triphenyltin hydroxide","IUPAC Name":"Triphenylstannanol","Molecular Formula":"C18H16OSn","SMILES":"O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1","InChIKey":"BFWMWWXRWVJXSE-UHFFFAOYSA-M","Average Mass":367.035,"Monoisotopic Mass":368.02232}
{"CAS":"39868-96-7","Substance Name":"Clorobiocin","Molecular Formula":"C35H37ClN2O11","SMILES":"CO[C@@H]1[C@@H](OC(=O)C2=CC=C(C)N2)[C@@H](O)[C@H](OC2=C(Cl)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C","InChI":"InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1","InChIKey":"FJAQNRBDVKIIKK-LFLQOBSNSA-N","Average Mass":697.13,"Monoisotopic Mass":696.20859}
{"CAS":"41766-80-7","Substance Name":"Decacarbonyldihydridotriosmium","Molecular Formula":"C10H2O10Os3","SMILES":"[O]#C[Os++]1(C#[O])(C#[O])(C#[O])[Os]23([H-][Os]12([H-]3)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]","InChI":"InChI=1S/10CO.3Os.2H/c10*1-2;;;;;/q;;;;;;;;;;;;+2;2*-1","InChIKey":"AJYONVOXSDPFGB-UHFFFAOYSA-N","Average Mass":852.81,"Monoisotopic Mass":857.84924}
{"CAS":"120611-31-6","Substance Name":"1,4-Benzenedicarboxylic acid, 1,4-dimethyl ester, polymer with 1,5-dimethyl pentanedioate, 1,2-propanediol and 1,2,3-propanetriol"}
{"CAS":"1797-74-6","Substance Name":"Allyl phenylacetate","IUPAC Name":"Prop-2-en-1-yl phenylacetate","Molecular Formula":"C11H12O2","SMILES":"C=CCOC(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2","InChIKey":"ZCDYAMJXVAUTIM-UHFFFAOYSA-N","Average Mass":176.215,"Monoisotopic Mass":176.08373}
{"CAS":"1178-60-5","Substance Name":"Pentagestrone acetate","IUPAC Name":"3-(Cyclopentyloxy)-20-oxopregna-3,5-dien-17-yl acetate","Molecular Formula":"C28H40O4","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C=C(CC[C@]12C)OC1CCCC1","InChI":"InChI=1S/C28H40O4/c1-18(29)28(32-19(2)30)16-13-25-23-10-9-20-17-22(31-21-7-5-6-8-21)11-14-26(20,3)24(23)12-15-27(25,28)4/h9,17,21,23-25H,5-8,10-16H2,1-4H3/t23-,24+,25+,26+,27+,28+/m1/s1","InChIKey":"NSRLWNNZHGRGJS-JVACCQEYSA-N","Average Mass":440.624,"Monoisotopic Mass":440.29266}
{"CAS":"287-27-4","Substance Name":"Thietane","IUPAC Name":"Thietane","Molecular Formula":"C3H6S","SMILES":"C1CSC1","InChI":"InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2","InChIKey":"XSROQCDVUIHRSI-UHFFFAOYSA-N","Average Mass":74.14,"Monoisotopic Mass":74.01902}
{"CAS":"30187-90-7","Substance Name":"Xibenolol","IUPAC Name":"1-(tert-Butylamino)-3-(2,3-dimethylphenoxy)propan-2-ol","Molecular Formula":"C15H25NO2","SMILES":"CC1=C(C)C(OCC(O)CNC(C)(C)C)=CC=C1","InChI":"InChI=1/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3","InChIKey":"RKUQLAPSGZJLGP-UHFFFAOYSA-N","Average Mass":251.37,"Monoisotopic Mass":251.18853}
{"CAS":"76-78-8","Substance Name":"Quassin","IUPAC Name":"2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione","Molecular Formula":"C22H28O6","SMILES":"COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O","InChI":"InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1","InChIKey":"IOSXSVZRTUWBHC-LBTVDEKVSA-N","Average Mass":388.46,"Monoisotopic Mass":388.18859}
{"CAS":"999-97-3","Substance Name":"Hexamethyldisilazane","IUPAC Name":"1,1,1-Trimethyl-N-(trimethylsilyl)silanamine","Molecular Formula":"C6H19NSi2","SMILES":"C[Si](C)(C)N[Si](C)(C)C","InChI":"InChI=1S/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3","InChIKey":"FFUAGWLWBBFQJT-UHFFFAOYSA-N","Average Mass":161.395,"Monoisotopic Mass":161.1056}
{"CAS":"31431-39-7","Substance Name":"Mebendazole","IUPAC Name":"Methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate","Molecular Formula":"C16H13N3O3","SMILES":"COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)","InChIKey":"OPXLLQIJSORQAM-UHFFFAOYSA-N","Average Mass":295.298,"Monoisotopic Mass":295.09569}
{"CAS":"18162-48-6","Substance Name":"Chloro(1,1-dimethylethyl)dimethylsilane","IUPAC Name":"tert-Butyl(chloro)dimethylsilane","Molecular Formula":"C6H15ClSi","SMILES":"CC(C)(C)[Si](C)(C)Cl","InChI":"InChI=1S/C6H15ClSi/c1-6(2,3)8(4,5)7/h1-5H3","InChIKey":"BCNZYOJHNLTNEZ-UHFFFAOYSA-N","Average Mass":150.72,"Monoisotopic Mass":150.06315}
{"CAS":"1917-64-2","Substance Name":"5-Methoxymethylfurfural","IUPAC Name":"5-(Methoxymethyl)furan-2-carbaldehyde","Molecular Formula":"C7H8O3","SMILES":"COCC1=CC=C(O1)C=O","InChI":"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","InChIKey":"ASHVULSQMDWKFO-UHFFFAOYSA-N","Average Mass":140.138,"Monoisotopic Mass":140.04734}
{"CAS":"14474-33-0","Substance Name":"Scandium triiodide","IUPAC Name":"Scandium triiodide","Molecular Formula":"I3Sc","SMILES":"[Sc+3].[I-].[I-].[I-]","InChI":"InChI=1S/3HI.Sc/h3*1H;/q;;;+3/p-3","InChIKey":"HUIHCQPFSRNMNM-UHFFFAOYSA-K","Average Mass":425.66932,"Monoisotopic Mass":425.66932}
{"CAS":"688007-15-0","Substance Name":"1,6-Dibromo-1,6-dideoxyhexitol","IUPAC Name":"1,6-Dibromo-1,6-dideoxyhexitol","Molecular Formula":"C6H12Br2O4","SMILES":"OC(CBr)C(O)C(O)C(O)CBr","InChI":"InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2","InChIKey":"VFKZTMPDYBFSTM-UHFFFAOYSA-N","Average Mass":307.966,"Monoisotopic Mass":305.91024}
{"CAS":"214766-78-6","Substance Name":"Degarelix","Molecular Formula":"C82H103ClN18O16","SMILES":"CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O","InChI":"InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1","InChIKey":"MEUCPCLKGZSHTA-XYAYPHGZSA-N","Average Mass":1632.29,"Monoisotopic Mass":1630.7488}
{"CAS":"405060-95-9","Substance Name":"Salubrinal","IUPAC Name":"(2E)-3-Phenyl-N-(2,2,2-trichloro-1-{[(quinolin-8-yl)carbamothioyl]amino}ethyl)prop-2-enamide","Molecular Formula":"C21H17Cl3N4OS","SMILES":"ClC(Cl)(Cl)C(NC(=S)NC1=CC=CC2=C1N=CC=C2)NC(=O)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)/b12-11+","InChIKey":"LCOIAYJMPKXARU-VAWYXSNFSA-N","Average Mass":479.8,"Monoisotopic Mass":478.01887}
{"CAS":"7446-07-3","Substance Name":"Tellurium dioxide","IUPAC Name":"Dioxo-lambda~4~-tellane","Molecular Formula":"O2Te","SMILES":"O=[Te]=O","InChI":"InChI=1S/O2Te/c1-3-2","InChIKey":"LAJZODKXOMJMPK-UHFFFAOYSA-N","Average Mass":159.6,"Monoisotopic Mass":161.89605}
{"CAS":"15879-93-3","Substance Name":"Chloralose","IUPAC Name":"1,2-O-[(1R)-2,2,2-Trichloroethylidene]-alpha-D-glucofuranose","Molecular Formula":"C8H11Cl3O6","SMILES":"OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl","InChI":"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1","InChIKey":"OJYGBLRPYBAHRT-IPQSZEQASA-N","Average Mass":309.52,"Monoisotopic Mass":307.96212}
{"CAS":"639489-84-2","Substance Name":"TC-5619","IUPAC Name":"N-{(2S,3R)-2-[(Pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl}-1-benzofuran-2-carboxamide","Molecular Formula":"C22H23N3O2","SMILES":"[H]C12CCN(CC1)[C@@H](CC1=CN=CC=C1)[C@@H]2NC(=O)C1=CC2=CC=CC=C2O1","InChI":"InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1","InChIKey":"OXKRFEWMSWPKKV-GHTZIAJQSA-N","Average Mass":361.445,"Monoisotopic Mass":361.17903}
{"CAS":"76530-44-4","Substance Name":"Azamulin","Molecular Formula":"C24H38N4O4S","SMILES":"[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(CC)[C@@H](O)[C@@H]1C)OC(=O)CSC1=NN=C(N)N1","InChI":"InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13-,14+,16-,18+,19+,22-,23+,24+/m1/s1","InChIKey":"FMHQJXGMLMSMLC-WBUYAQKGSA-N","Average Mass":478.65,"Monoisotopic Mass":478.26138}
{"CAS":"114899-77-3","Substance Name":"Trabectedin","IUPAC Name":"(1'R,6R,6aR,7R,13S,14S,16R)-6',8,14-Trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2H,2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]iso\nquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate","Molecular Formula":"C39H43N3O11S","SMILES":"COC1=CC2=C(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](CC6=C5C(O)=C(OC)C(C)=C6)[C@H](O)N4[C@@H](COC2=O)C2=C3C(OC(C)=O)=C(C)C3=C2OCO3)C=C1O","InChI":"InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1","InChIKey":"PKVRCIRHQMSYJX-AIFWHQITSA-N","Average Mass":761.84,"Monoisotopic Mass":761.26183}
{"CAS":"10163-15-2","Substance Name":"Disodium monofluorophosphate","IUPAC Name":"Disodium phosphorofluoridate","Molecular Formula":"FNa2O3P","SMILES":"[Na+].[Na+].[O-]P([O-])(F)=O","InChI":"InChI=1S/FH2O3P.2Na/c1-5(2,3)4;;/h(H2,2,3,4);;/q;2*+1/p-2","InChIKey":"BFDWBSRJQZPEEB-UHFFFAOYSA-L","Average Mass":143.949,"Monoisotopic Mass":143.93645}
{"CAS":"152623-93-3","Substance Name":"6-(2-Aminopropyl)-2,3-dihydrobenzofuran","IUPAC Name":"1-(2,3-Dihydro-1-benzofuran-6-yl)propan-2-amine","Molecular Formula":"C11H15NO","SMILES":"CC(N)CC1=CC2=C(CCO2)C=C1","InChI":"InChI=1/C11H15NO/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-3,7-8H,4-6,12H2,1H3","InChIKey":"VRNGXHJGMCJRSQ-UHFFFAOYSA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"8025-06-7","Substance Name":"Penicillin-streptomycin mixt.","Molecular Formula":"C37H57N9O16S","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O.CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O","InChI":"InChI=1S/C21H39N7O12.C16H18N2O4S/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;11-,12+,14-/m01/s1","InChIKey":"YVSHCKXUFJPXCX-ZWOKJYBLSA-N","Average Mass":915.97,"Monoisotopic Mass":915.3644}
{"CAS":"12035-39-1","Substance Name":"Nickel titanium oxide (NiTiO3)","Molecular Formula":"NiO3Ti","SMILES":"[Ni++].O=[Ti++](=O)=O","InChI":"InChI=1S/Ni.3O.Ti/q+2;;;;+2","InChIKey":"AVBHRTJCRKRMIK-UHFFFAOYSA-N","Average Mass":154.555,"Monoisotopic Mass":153.86583}
{"CAS":"51372-29-3","Substance Name":"Dexbudesonide","IUPAC Name":"(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-5-Hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one","Molecular Formula":"C25H34O6","SMILES":"[H][C@@]1(CCC)O[C@@H]2C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","InChI":"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1","InChIKey":"VOVIALXJUBGFJZ-VXKMTNQYSA-N","Average Mass":430.541,"Monoisotopic Mass":430.23554}
{"CAS":"137234-62-9","Substance Name":"Voriconazole","IUPAC Name":"(2R,3S)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol","Molecular Formula":"C16H14F3N5O","SMILES":"C[C@@H](C1=C(F)C=NC=N1)C(O)(CN1C=NC=N1)C1=CC=C(F)C=C1F","InChI":"InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1","InChIKey":"BCEHBSKCWLPMDN-MGPLVRAMSA-N","Average Mass":349.317,"Monoisotopic Mass":349.11505}
{"CAS":"21107-92-6","Substance Name":"Formonitrilium","Molecular Formula":"CH2N","SMILES":"[H+].C#N","InChI":"InChI=1S/CHN/c1-2/h1H/p+1","InChIKey":"LELOWRISYMNNSU-UHFFFAOYSA-O","Average Mass":28.033,"Monoisotopic Mass":28.01817}
{"CAS":"2997-92-4","Substance Name":"2,2'-Azobis(2-amidinopropane) dihydrochloride","IUPAC Name":"2,2'-Diazenediylbis(2-methylpropanimidamide)--hydrogen chloride (1/2)","Molecular Formula":"C8H20Cl2N6","SMILES":"Cl.Cl.CC(C)(N=NC(C)(C)C(N)=N)C(N)=N","InChI":"InChI=1S/C8H18N6.2ClH/c1-7(2,5(9)10)13-14-8(3,4)6(11)12;;/h1-4H3,(H3,9,10)(H3,11,12);2*1H","InChIKey":"LXEKPEMOWBOYRF-UHFFFAOYSA-N","Average Mass":271.19,"Monoisotopic Mass":270.11265}
{"CAS":"137502-84-2","Substance Name":"7,8,3'-TRIHYDROXYFLAVONE","IUPAC Name":"7,8-Dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O5","SMILES":"OC1=CC=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(O)C=C2","InChI":"InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)13-7-12(18)10-4-5-11(17)14(19)15(10)20-13/h1-7,16-17,19H","InChIKey":"ZJZSQGDOCUHCCW-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"NOCAS_894030","Substance Name":"Verruculogen","IUPAC Name":"(5R,10S,10aR,14aS,15bS)-10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-5H,12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,1\n5(2H,13H)-dione","Molecular Formula":"C27H33N3O7","SMILES":"[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)C3=C4N([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)C1=C3C=CC(OC)=C1","InChI":"InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1","InChIKey":"LRXYHMMJJCTUMY-GWXUGYLUSA-N","Average Mass":511.575,"Monoisotopic Mass":511.23185}
{"CAS":"1166-52-5","Substance Name":"Lauryl gallate","IUPAC Name":"Dodecyl 3,4,5-trihydroxybenzoate","Molecular Formula":"C19H30O5","SMILES":"CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3","InChIKey":"RPWFJAMTCNSJKK-UHFFFAOYSA-N","Average Mass":338.444,"Monoisotopic Mass":338.20932}
{"CAS":"54037-57-9","Substance Name":"Hassium","IUPAC Name":"Hassium","Molecular Formula":"Hs","SMILES":"[Hs]","Average Mass":277,"Monoisotopic Mass":277}
{"CAS":"1400742-15-5","Substance Name":"Cumyl-PINACA","IUPAC Name":"1-Pentyl-N-(2-phenylpropan-2-yl)-1H-indazole-3-carboxamide","Molecular Formula":"C22H27N3O","SMILES":"CCCCCN1N=C(C(=O)NC(C)(C)C2=CC=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C22H27N3O/c1-4-5-11-16-25-19-15-10-9-14-18(19)20(24-25)21(26)23-22(2,3)17-12-7-6-8-13-17/h6-10,12-15H,4-5,11,16H2,1-3H3,(H,23,26)","InChIKey":"LCBASRYREGWIJT-UHFFFAOYSA-N","Average Mass":349.478,"Monoisotopic Mass":349.21541}
{"CAS":"591-50-4","Substance Name":"Benzene, iodo-","IUPAC Name":"Iodobenzene","Molecular Formula":"C6H5I","SMILES":"IC1=CC=CC=C1","InChI":"InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H","InChIKey":"SNHMUERNLJLMHN-UHFFFAOYSA-N","Average Mass":204.01,"Monoisotopic Mass":203.9436}
{"CAS":"101043-37-2","Substance Name":"Microcystin LR","IUPAC Name":"(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20\n,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid","Molecular Formula":"C49H74N10O12","SMILES":"CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\\C=C(/C)\\C=C\\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O","InChI":"InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1","InChIKey":"ZYZCGGRZINLQBL-GWRQVWKTSA-N","Average Mass":995.189,"Monoisotopic Mass":994.54877}
{"CAS":"NOCAS_1029414","Substance Name":"3,3-Diphenylcyclobutanamine","Molecular Formula":"C16H17N","SMILES":"NC1CC(C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H17N/c17-15-11-16(12-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,17H2","InChIKey":"IABBZBVTZRKDFW-UHFFFAOYSA-N","Average Mass":223.319,"Monoisotopic Mass":223.1361}
{"CAS":"207740-27-0","Substance Name":"2-{4-[(Cyclopropylmethyl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine","IUPAC Name":"2-{4-[(Cyclopropylmethyl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine","Molecular Formula":"C14H21NO2S","SMILES":"COC1=CC(SCC2CC2)=C(OC)C=C1CCN","InChI":"InChI=1S/C14H21NO2S/c1-16-12-8-14(18-9-10-3-4-10)13(17-2)7-11(12)5-6-15/h7-8,10H,3-6,9,15H2,1-2H3","InChIKey":"AHMSSHCYIDBVQB-UHFFFAOYSA-N","Average Mass":267.39,"Monoisotopic Mass":267.1293}
{"CAS":"NOCAS_1028554","Substance Name":"1,3-Dioxetane-2,4-dione","Molecular Formula":"C2O4","SMILES":"O=C1OC(=O)O1","InChI":"InChI=1S/C2O4/c3-1-5-2(4)6-1","InChIKey":"IUPJSFOHUQGEDR-UHFFFAOYSA-N","Average Mass":88.018,"Monoisotopic Mass":87.97966}
{"CAS":"145428-33-7","Substance Name":"1-[2-(Diphenylmethoxy)ethyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine","IUPAC Name":"1-[2-(Diphenylmethoxy)ethyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine","Molecular Formula":"C28H32N2O","SMILES":"C(CN1CCN(C\\C=C\\C2=CC=CC=C2)CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2/b13-10+","InChIKey":"XFBDGHFDKJITGC-JLHYYAGUSA-N","Average Mass":412.577,"Monoisotopic Mass":412.25146}
{"CAS":"105-54-4","Substance Name":"Ethyl butyrate","IUPAC Name":"Ethyl butanoate","Molecular Formula":"C6H12O2","SMILES":"CCCC(=O)OCC","InChI":"InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChIKey":"OBNCKNCVKJNDBV-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"90-29-9","Substance Name":"Psi-baptigenin","IUPAC Name":"3-(2H-1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H10O5","SMILES":"OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2","InChIKey":"KNJNBKINYHZUGC-UHFFFAOYSA-N","Average Mass":282.251,"Monoisotopic Mass":282.05282}
{"CAS":"1862-41-5","Substance Name":"Anonaine","IUPAC Name":"(7aR)-6,7,7a,8-Tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline","Molecular Formula":"C17H15NO2","SMILES":"C1OC2=C(O1)C1=C3[C@@H](CC4=CC=CC=C14)NCCC3=C2","InChI":"InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1","InChIKey":"VZTUKBKUWSHDFM-CYBMUJFWSA-N","Average Mass":265.312,"Monoisotopic Mass":265.11028}
{"CAS":"125-55-3","Substance Name":"5-(2-Bromoprop-2-en-1-yl)-1-methyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione","IUPAC Name":"5-(2-Bromoprop-2-en-1-yl)-1-methyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C11H15BrN2O3","SMILES":"CC(C)C1(CC(Br)=C)C(=O)NC(=O)N(C)C1=O","InChI":"InChI=1/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)","InChIKey":"WGMASVSHOSNKMF-UHFFFAOYSA-N","Average Mass":303.156,"Monoisotopic Mass":302.02661}
{"CAS":"118-79-6","Substance Name":"2,4,6-Tribromophenol","IUPAC Name":"2,4,6-Tribromophenol","Molecular Formula":"C6H3Br3O","SMILES":"OC1=C(Br)C=C(Br)C=C1Br","InChI":"InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H","InChIKey":"BSWWXRFVMJHFBN-UHFFFAOYSA-N","Average Mass":330.801,"Monoisotopic Mass":327.7734}
{"CAS":"10049-03-3","Substance Name":"Chlorine fluoride oxide (ClFO4)","IUPAC Name":"(Fluorooxy)(trioxo)-lambda~7~-chlorane","Molecular Formula":"ClFO4","SMILES":"FO[Cl](=O)(=O)=O","InChI":"InChI=1S/ClFO4/c2-6-1(3,4)5","InChIKey":"DRFVFUCINMEBEQ-UHFFFAOYSA-N","Average Mass":118.44,"Monoisotopic Mass":117.94691}
{"CAS":"53716-48-6","Substance Name":"Nexeridine","Molecular Formula":"C19H29NO2","SMILES":"CC(CN(C)C)C1(CCCCC1C1=CC=CC=C1)OC(C)=O","InChI":"InChI=1/C19H29NO2/c1-15(14-20(3)4)19(22-16(2)21)13-9-8-12-18(19)17-10-6-5-7-11-17/h5-7,10-11,15,18H,8-9,12-14H2,1-4H3","InChIKey":"TVQPXLMQOZWEBA-UHFFFAOYNA-N","Average Mass":303.446,"Monoisotopic Mass":303.21983}
{"CAS":"NOCAS_1030157","Substance Name":"Punicacortein B","Molecular Formula":"C27H22O18","SMILES":"O[C@H](COC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](O)[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@H]1[C@H]3O","InChI":"InChI=1/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/s2","InChIKey":"JYPJJOONMBTTAR-SNDYYNBYNA-N","Average Mass":634.455,"Monoisotopic Mass":634.08061}
{"CAS":"13755-41-4","Substance Name":"Tris(hydroxymethyl)aminomethanegluconate dihydroxyaluminate","Molecular Formula":"C10H24AlNO12","SMILES":"[OH-].[OH-].[Al+3].NC(CO)(CO)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/C6H12O7.C4H11NO3.Al.2H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;5-4(1-6,2-7)3-8;;;/h2-5,7-11H,1H2,(H,12,13);6-8H,1-3,5H2;;2*1H2/q;;+3;;/p-3/t2-,3-,4+,5-;;;;/m1..../s1","InChIKey":"GJJYZOBRHIMORS-GQOAHPRESA-K","Average Mass":377.279,"Monoisotopic Mass":377.11139}
{"CAS":"712-07-2","Substance Name":"1-(5-Chloro-1H-indol-3-yl)propan-2-amine","IUPAC Name":"1-(5-Chloro-1H-indol-3-yl)propan-2-amine","Molecular Formula":"C11H13ClN2","SMILES":"CC(N)CC1=CNC2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C11H13ClN2/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11/h2-3,5-7,14H,4,13H2,1H3","InChIKey":"QMKOQSCXSYPIPB-UHFFFAOYSA-N","Average Mass":208.69,"Monoisotopic Mass":208.07673}
{"CAS":"442-52-4","Substance Name":"Clemizole","IUPAC Name":"1-[(4-Chlorophenyl)methyl]-2-[(pyrrolidin-1-yl)methyl]-1H-benzimidazole","Molecular Formula":"C19H20ClN3","SMILES":"ClC1=CC=C(CN2C(CN3CCCC3)=NC3=C2C=CC=C3)C=C1","InChI":"InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2","InChIKey":"CJXAEXPPLWQRFR-UHFFFAOYSA-N","Average Mass":325.84,"Monoisotopic Mass":325.13457}
{"CAS":"77739-21-0","Substance Name":"beta-Neoendorphin","Molecular Formula":"C54H77N13O12","SMILES":"[H]C(CCCCN)(NC(=O)C([H])(CCCN=C(N)N)NC(=O)C([H])(CC(C)C)NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)NC([H])(CC1=CC=C(O)C=C1)C(=O)N1CCC[C@@]1([H])C(O)=O","InChI":"InChI=1S/C54H77N13O12/c1-32(2)26-41(65-51(76)42(28-33-10-4-3-5-11-33)62-46(71)31-60-45(70)30-61-47(72)38(56)27-34-15-19-36(68)20-16-34)50(75)64-40(13-8-24-59-54(57)58)48(73)63-39(12-6-7-23-55)49(74)66-43(29-35-17-21-37(69)22-18-35)52(77)67-25-9-14-44(67)53(78)79/h3-5,10-11,15-22,32,38-44,68-69H,6-9,12-14,23-31,55-56H2,1-2H3,(H,60,70)(H,61,72)(H,62,71)(H,63,73)(H,64,75)(H,65,76)(H,66,74)(H,78,79)(H4,57,58,59)/t38-,39-,40-,41-,42-,43-,44-/m0/s1","InChIKey":"RTXIYIQLESPXIV-VLOLPVCOSA-N","Average Mass":1100.289,"Monoisotopic Mass":1099.58146}
{"CAS":"1225625-74-0","Substance Name":"4-Fluoroethcathinone","Molecular Formula":"C11H14FNO","SMILES":"CCNC(C)C(=O)C1=CC=C(F)C=C1","InChI":"InChI=1/C11H14FNO/c1-3-13-8(2)11(14)9-4-6-10(12)7-5-9/h4-8,13H,3H2,1-2H3","InChIKey":"KBNVGQPMFGSPPT-UHFFFAOYNA-N","Average Mass":195.237,"Monoisotopic Mass":195.10594}
{"CAS":"1160247-92-6","Substance Name":"VU 0238429","IUPAC Name":"1-[(4-Methoxyphenyl)methyl]-5-(trifluoromethoxy)-1H-indole-2,3-dione","Molecular Formula":"C17H12F3NO4","SMILES":"COC1=CC=C(CN2C(=O)C(=O)C3=C2C=CC(OC(F)(F)F)=C3)C=C1","InChI":"InChI=1S/C17H12F3NO4/c1-24-11-4-2-10(3-5-11)9-21-14-7-6-12(25-17(18,19)20)8-13(14)15(22)16(21)23/h2-8H,9H2,1H3","InChIKey":"CKLGZXFOLMHCMC-UHFFFAOYSA-N","Average Mass":351.281,"Monoisotopic Mass":351.07184}
{"CAS":"4428-95-9","Substance Name":"Foscarnet","IUPAC Name":"Dihydroxy(oxo)-lambda~5~-phosphanecarboxylic acid","Molecular Formula":"CH3O5P","SMILES":"OC(=O)P(O)(O)=O","InChI":"InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)","InChIKey":"ZJAOAACCNHFJAH-UHFFFAOYSA-N","Average Mass":126.004,"Monoisotopic Mass":125.97181}
{"CAS":"22089-22-1","Substance Name":"Trifosfamide","IUPAC Name":"2-[Bis(2-chloroethyl)amino]-3-(2-chloroethyl)-1,3,2lambda~5~-oxazaphosphinan-2-one","Molecular Formula":"C9H18Cl3N2O2P","SMILES":"ClCCN(CCCl)P1(=O)OCCCN1CCCl","InChI":"InChI=1/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2","InChIKey":"UMKFEPPTGMDVMI-UHFFFAOYSA-N","Average Mass":323.58,"Monoisotopic Mass":322.01715}
{"CAS":"144701-48-4","Substance Name":"Telmisartan","IUPAC Name":"4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzimidazol]-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid","Molecular Formula":"C33H30N4O2","SMILES":"CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O","InChI":"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)","InChIKey":"RMMXLENWKUUMAY-UHFFFAOYSA-N","Average Mass":514.629,"Monoisotopic Mass":514.23688}
{"CAS":"86679-35-8","Substance Name":"Levonorgestrel cyclopropylcarboxylate","IUPAC Name":"(1R,3aS,3bR,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl cyclopropanecarboxylate (non-preferred name)","Molecular Formula":"C25H32O3","SMILES":"CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(OC(=O)C1CC1)C#C","InChI":"InChI=1S/C25H32O3/c1-3-24-13-11-20-19-10-8-18(26)15-17(19)7-9-21(20)22(24)12-14-25(24,4-2)28-23(27)16-5-6-16/h2,15-16,19-22H,3,5-14H2,1H3/t19-,20+,21+,22-,24-,25-/m0/s1","InChIKey":"TZZXNSUFTUXHRE-AYEDEZQKSA-N","Average Mass":380.528,"Monoisotopic Mass":380.23514}
{"CAS":"91-80-5","Substance Name":"Methapyrilene","IUPAC Name":"N~1~,N~1~-Dimethyl-N~2~-(pyridin-2-yl)-N~2~-[(thiophen-2-yl)methyl]ethane-1,2-diamine","Molecular Formula":"C14H19N3S","SMILES":"CN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1","InChI":"InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3","InChIKey":"HNJJXZKZRAWDPF-UHFFFAOYSA-N","Average Mass":261.39,"Monoisotopic Mass":261.12997}
{"CAS":"1117-94-8","Substance Name":"Dicopper(1+) ethynediide","Molecular Formula":"C2H2Cu2","SMILES":"[CuH+].[CuH+].[C-]#[C-]","InChI":"InChI=1S/C2.2Cu.2H/c1-2;;;;/q-2;2*+1;;","InChIKey":"UPXPKKIWGXPJBL-UHFFFAOYSA-N","Average Mass":153.13,"Monoisotopic Mass":151.87485}
{"CAS":"1198790-53-2","Substance Name":"Liafensine","IUPAC Name":"6-[(4S)-2-Methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridazin-3-amine","Molecular Formula":"C24H22N4","SMILES":"CN1C[C@@H](C2=CC3=CC=CC=C3C=C2)C2=C(C1)C=C(C=C2)C1=NN=C(N)C=C1","InChI":"InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/t22-/m0/s1","InChIKey":"VCIBGDSRPUOBOG-QFIPXVFZSA-N","Average Mass":366.468,"Monoisotopic Mass":366.18445}
{"CAS":"991-01-5","Substance Name":"Isodesmosine","IUPAC Name":"6-{2-[(4S)-4-Amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl}-L-norleucine","Molecular Formula":"C24H40N5O8","SMILES":"N[C@@H](CCCC[N+]1=CC(CC[C@H](N)C(O)=O)=CC(CC[C@H](N)C(O)=O)=C1CCC[C@H](N)C(O)=O)C(O)=O","InChI":"InChI=1/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t16-,17-,18-,19-/s2","InChIKey":"RGXCTRIQQODGIZ-VBANSRKTNA-O","Average Mass":526.61,"Monoisotopic Mass":526.28714}
{"CAS":"137328-52-0","Substance Name":"N-(2-Hydroxycyclopentyl)-6-methyl-1-(propan-2-yl)ergoline-8-carboximidic acid","IUPAC Name":"N-[(1S,2R)-2-Hydroxycyclopentyl]-6-methyl-1-(propan-2-yl)ergoline-8beta-carboxamide","Molecular Formula":"C24H33N3O2","SMILES":"[H][C@@]12CC3=CN(C(C)C)C4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@H]1CCC[C@H]1O","InChI":"InChI=1S/C24H33N3O2/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29)/t16-,18-,19+,21-,22-/m1/s1","InChIKey":"IMSDOBUYDTVEHN-ILMFXRJHSA-N","Average Mass":395.547,"Monoisotopic Mass":395.25728}
{"CAS":"555-60-2","Substance Name":"Carbonyl cyanide chlorophenylhydrazone","IUPAC Name":"(3-Chlorophenyl)carbonohydrazonoyl dicyanide","Molecular Formula":"C9H5ClN4","SMILES":"ClC1=CC=CC(NN=C(C#N)C#N)=C1","InChI":"InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H","InChIKey":"UGTJLJZQQFGTJD-UHFFFAOYSA-N","Average Mass":204.62,"Monoisotopic Mass":204.02027}
{"CAS":"584-94-1","Substance Name":"2,3-Dimethylhexane","IUPAC Name":"2,3-Dimethylhexane","Molecular Formula":"C8H18","SMILES":"CCCC(C)C(C)C","InChI":"InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3","InChIKey":"JXPOLSKBTUYKJB-UHFFFAOYSA-N","Average Mass":114.232,"Monoisotopic Mass":114.14085}
{"CAS":"438-60-8","Substance Name":"Protriptyline","IUPAC Name":"3-(5H-Dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine","Molecular Formula":"C19H21N","SMILES":"CNCCCC1C2=C(C=CC=C2)C=CC2=C1C=CC=C2","InChI":"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3","InChIKey":"BWPIARFWQZKAIA-UHFFFAOYSA-N","Average Mass":263.384,"Monoisotopic Mass":263.1674}
{"CAS":"106033-96-9","Substance Name":"Itrocinonide","IUPAC Name":"(1S)-1-[(Ethoxycarbonyl)oxy]ethyl (4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH,8H-naphtho[2',1':4\n,5]indeno[1,2-d][1,3]dioxole-6b-carboxylate","Molecular Formula":"C29H38F2O9","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)O[C@H](C)OC(=O)OCC","InChI":"InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28-,29-/m0/s1","InChIKey":"GCELVROFGZYBHY-JUVXQCODSA-N","Average Mass":568.611,"Monoisotopic Mass":568.24839}
{"CAS":"848-75-9","Substance Name":"Lormetazepam","IUPAC Name":"7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H12Cl2N2O2","SMILES":"CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1Cl","InChI":"InChI=1/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3","InChIKey":"FJIKWRGCXUCUIG-UHFFFAOYSA-N","Average Mass":335.18,"Monoisotopic Mass":334.02758}
{"CAS":"299-28-5","Substance Name":"Calcium D-gluconate","IUPAC Name":"Calcium di(D-gluconate)","Molecular Formula":"C12H22CaO14","SMILES":"[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1","InChIKey":"NEEHYRZPVYRGPP-IYEMJOQQSA-L","Average Mass":430.372,"Monoisotopic Mass":430.06355}
{"CAS":"14221-01-3","Substance Name":"Palladium, tetrakis(triphenylphosphine)-, (T-4)-","IUPAC Name":"Palladium--triphenylphosphane (1/4)","Molecular Formula":"C72H60P4Pd","SMILES":"[Pd].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/4C18H15P.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H;","InChIKey":"NFHFRUOZVGFOOS-UHFFFAOYSA-N","Average Mass":1155.59,"Monoisotopic Mass":1154.26803}
{"CAS":"NOCAS_860343","Substance Name":"1,3-Dihydroxypropan-2-yl octadec-9-enoate","IUPAC Name":"1,3-Dihydroxypropan-2-yl octadec-9-enoate","Molecular Formula":"C21H40O4","SMILES":"CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO","InChI":"InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3","InChIKey":"UPWGQKDVAURUGE-UHFFFAOYSA-N","Average Mass":356.547,"Monoisotopic Mass":356.29266}
{"CAS":"3681-99-0","Substance Name":"7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one","IUPAC Name":"(1S)-1,5-Anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol","Molecular Formula":"C21H20O9","SMILES":"[H][C@]1(CO)O[C@]([H])([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1","InChIKey":"HKEAFJYKMMKDOR-VPRICQMDSA-N","Average Mass":416.382,"Monoisotopic Mass":416.11073}
{"CAS":"108-62-3","Substance Name":"2,4,6,8-Tetramethyl-1,3,5,7-tetroxocane","IUPAC Name":"2,4,6,8-Tetramethyl-1,3,5,7-tetroxocane","Molecular Formula":"C8H16O4","SMILES":"CC1OC(C)OC(C)OC(C)O1","InChI":"InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3","InChIKey":"GKKDCARASOJPNG-UHFFFAOYSA-N","Average Mass":176.212,"Monoisotopic Mass":176.10486}
{"CAS":"467426-54-6","Substance Name":"Plecanatide","IUPAC Name":"L-Asparaginyl-L-alpha-aspartyl-N-[(1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-amino-2-oxoethyl)-22-(2-carboxyethyl)-38-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}-32-[(1R)-1-hydroxyethyl]-4-methyl-\n19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-di(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl]-L-alpha-glutamine","Molecular Formula":"C65H104N18O26S4","SMILES":"CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(O)=O","InChI":"InChI=1S/C65H104N18O26S4/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1","InChIKey":"NSPHQWLKCGGCQR-DLJDZFDSSA-N","Average Mass":1681.89,"Monoisotopic Mass":1680.6252}
{"CAS":"80373-22-4","Substance Name":"Quinpirole","IUPAC Name":"(4aR,8aR)-5-Propyl-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline","Molecular Formula":"C13H21N3","SMILES":"[H][C@]12CCCN(CCC)[C@]1([H])CC1=C(C2)NN=C1","InChI":"InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1","InChIKey":"FTSUPYGMFAPCFZ-ZWNOBZJWSA-N","Average Mass":219.332,"Monoisotopic Mass":219.17355}
{"CAS":"142-79-0","Substance Name":"Pimeloyl chloride","IUPAC Name":"Heptanedioyl dichloride","Molecular Formula":"C7H10Cl2O2","SMILES":"ClC(=O)CCCCCC(Cl)=O","InChI":"InChI=1S/C7H10Cl2O2/c8-6(10)4-2-1-3-5-7(9)11/h1-5H2","InChIKey":"LVIMBOHJGMDKEJ-UHFFFAOYSA-N","Average Mass":197.06,"Monoisotopic Mass":196.00579}
{"CAS":"68528-80-3","Substance Name":"1,1'-[(1,8-Dioxooctane-1,8-diyl)bis(oxy)]di(pyrrolidine-2,5-dione)","IUPAC Name":"1,1'-[(1,8-Dioxooctane-1,8-diyl)bis(oxy)]di(pyrrolidine-2,5-dione)","Molecular Formula":"C16H20N2O8","SMILES":"O=C(CCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O","InChI":"InChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h1-10H2","InChIKey":"ZWIBGKZDAWNIFC-UHFFFAOYSA-N","Average Mass":368.342,"Monoisotopic Mass":368.12197}
{"CAS":"3930-20-9","Substance Name":"Sotalol","IUPAC Name":"N-(4-{1-Hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)methanesulfonamide","Molecular Formula":"C12H20N2O3S","SMILES":"CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1","InChI":"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3","InChIKey":"ZBMZVLHSJCTVON-UHFFFAOYSA-N","Average Mass":272.36,"Monoisotopic Mass":272.11946}
{"CAS":"51-80-9","Substance Name":"Methanediamine, N,N,N',N'-tetramethyl-","IUPAC Name":"N,N,N',N'-Tetramethylmethanediamine","Molecular Formula":"C5H14N2","SMILES":"CN(C)CN(C)C","InChI":"InChI=1S/C5H14N2/c1-6(2)5-7(3)4/h5H2,1-4H3","InChIKey":"VGIVLIHKENZQHQ-UHFFFAOYSA-N","Average Mass":102.181,"Monoisotopic Mass":102.1157}
{"CAS":"57262-94-9","Substance Name":"Setiptiline","IUPAC Name":"2-Methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine","Molecular Formula":"C19H19N","SMILES":"CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21","InChI":"InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3","InChIKey":"GVPIXRLYKVFFMK-UHFFFAOYSA-N","Average Mass":261.368,"Monoisotopic Mass":261.15175}
{"CAS":"12039-90-6","Substance Name":"Zirconium silicide (ZrSi2)","Molecular Formula":"Si2Zr","SMILES":"[Si-4].[Si-4].[Zr+4]","InChI":"InChI=1S/2Si.Zr/q2*-4;+4","InChIKey":"BGDAEDGWTIZRSP-UHFFFAOYSA-N","Average Mass":147.396,"Monoisotopic Mass":145.86075}
{"CAS":"12010-50-3","Substance Name":"Bismuth, compd. with manganese (1:1)","IUPAC Name":"Bismuth--manganese (1/1)","Molecular Formula":"BiMn","SMILES":"[Mn].[Bi]","InChI":"InChI=1S/Bi.Mn.3H","InChIKey":"YMBVRYHIKPMTOL-UHFFFAOYSA-N","Average Mass":263.9184,"Monoisotopic Mass":263.91844}
{"CAS":"77-92-9","Substance Name":"Citric acid","IUPAC Name":"2-Hydroxypropane-1,2,3-tricarboxylic acid","Molecular Formula":"C6H8O7","SMILES":"OC(=O)CC(O)(CC(O)=O)C(O)=O","InChI":"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","InChIKey":"KRKNYBCHXYNGOX-UHFFFAOYSA-N","Average Mass":192.123,"Monoisotopic Mass":192.027}
{"CAS":"917-61-3","Substance Name":"Cyanic acid, sodium salt","IUPAC Name":"Sodium cyanate","Molecular Formula":"CNNaO","SMILES":"[Na+].[O-]C#N","InChI":"InChI=1S/CHNO.Na/c2-1-3;/h3H;/q;+1/p-1","InChIKey":"ZVCDLGYNFYZZOK-UHFFFAOYSA-M","Average Mass":65.007,"Monoisotopic Mass":64.98776}
{"CAS":"78-26-2","Substance Name":"2-Methyl-2-propyl-1,3-propanediol","IUPAC Name":"2-Methyl-2-propylpropane-1,3-diol","Molecular Formula":"C7H16O2","SMILES":"CCCC(C)(CO)CO","InChI":"InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3","InChIKey":"JVZZUPJFERSVRN-UHFFFAOYSA-N","Average Mass":132.203,"Monoisotopic Mass":132.11503}
{"CAS":"14637-88-8","Substance Name":"Dysprosium acetylacetonate","Molecular Formula":"C15H21DyO6","SMILES":"[Dy+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Dy/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"VABPDCUJKLETFM-UHFFFAOYSA-N","Average Mass":459.827,"Monoisotopic Mass":461.06299}
{"CAS":"7440-38-2","Substance Name":"Arsenic","IUPAC Name":"Arsenic","Molecular Formula":"As","SMILES":"[As]","InChI":"InChI=1S/As","InChIKey":"RQNWIZPPADIBDY-UHFFFAOYSA-N","Average Mass":74.92159,"Monoisotopic Mass":74.92159}
{"CAS":"146897-68-9","Substance Name":"Lactoferricin","Molecular Formula":"C141H224N46O29S3","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CO)NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=CC=C1","InChI":"InChI=1S/C141H224N46O29S3/c1-11-77(6)111-133(212)186-112(80(9)189)134(213)183-106(130(209)184-110(76(4)5)132(211)176-97(49-32-61-161-141(155)156)120(199)170-93(45-28-57-157-137(147)148)116(195)166-78(7)113(192)180-103(136(215)216)66-82-36-16-13-17-37-82)74-219-218-73-105(182-123(202)90(42-22-25-54-142)167-114(193)87(145)65-81-34-14-12-15-35-81)129(208)173-95(47-30-59-159-139(151)152)118(197)171-96(48-31-60-160-140(153)154)122(201)178-102(68-84-70-163-89-41-21-19-39-86(84)89)127(206)174-98(51-52-108(146)190)124(203)179-101(67-83-69-162-88-40-20-18-38-85(83)88)126(205)172-94(46-29-58-158-138(149)150)119(198)175-99(53-63-217-10)125(204)169-91(43-23-26-55-143)117(196)168-92(44-24-27-56-144)121(200)177-100(64-75(2)3)115(194)164-71-109(191)165-79(8)135(214)187-62-33-50-107(187)131(210)181-104(72-188)128(207)185-111/h12-21,34-41,69-70,75-80,87,90-107,110-112,162-163,188-189H,11,22-33,42-68,71-74,142-145H2,1-10H3,(H2,146,190)(H,164,194)(H,165,191)(H,166,195)(H,167,193)(H,168,196)(H,169,204)(H,170,199)(H,171,197)(H,172,205)(H,173,208)(H,174,206)(H,175,198)(H,176,211)(H,177,200)(H,178,201)(H,179,203)(H,180,192)(H,181,210)(H,182,202)(H,183,213)(H,184,209)(H,185,207)(H,186,212)(H,215,216)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t77-,78-,79-,80+,87-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,110-,111-,112-/m0/s1","InChIKey":"PHEGMCHJJYMADA-IKGCZBKSSA-N","Average Mass":3123.82,"Monoisotopic Mass":3121.66295}
{"CAS":"625-58-1","Substance Name":"Ethyl nitrate","IUPAC Name":"Ethyl nitrate","Molecular Formula":"C2H5NO3","SMILES":"CCO[N+]([O-])=O","InChI":"InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3","InChIKey":"IDNUEBSJWINEMI-UHFFFAOYSA-N","Average Mass":91.066,"Monoisotopic Mass":91.02694}
{"CAS":"513-79-1","Substance Name":"Cobalt(II) carbonate","IUPAC Name":"Cobalt(2+) carbonate","Molecular Formula":"CCoO3","SMILES":"[Co++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Co/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"ZOTKGJBKKKVBJZ-UHFFFAOYSA-L","Average Mass":118.941,"Monoisotopic Mass":118.91794}
{"CAS":"101849-13-2","Substance Name":"2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O6","SMILES":"OC1C(OC2=CC(O)=CC=C2C1=O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H","InChIKey":"FNUPUYFWZXZMIE-UHFFFAOYSA-N","Average Mass":288.255,"Monoisotopic Mass":288.06339}
{"CAS":"82-08-6","Substance Name":"Rottlerin","IUPAC Name":"(2E)-1-{6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl}-3-phenylprop-2-en-1-one","Molecular Formula":"C30H28O8","SMILES":"CC(=O)C1=C(O)C(C)=C(O)C(CC2=C(O)C(C(=O)\\C=C\\C3=CC=CC=C3)=C3OC(C)(C)C=CC3=C2O)=C1O","InChI":"InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+","InChIKey":"DEZFNHCVIZBHBI-ZHACJKMWSA-N","Average Mass":516.546,"Monoisotopic Mass":516.17842}
{"CAS":"130579-75-8","Substance Name":"Eplivanserin","Molecular Formula":"C19H21FN2O2","SMILES":"CN(C)CCO\\N=C(\\C=C\\C1=CC=C(O)C=C1)/C1=CC=CC=C1F","InChI":"InChI=1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3/b12-9+,21-19-","InChIKey":"VAIOZOCLKVMIMN-PRJWTAEASA-N","Average Mass":328.387,"Monoisotopic Mass":328.15871}
{"CAS":"1306760-87-1","Substance Name":"Ozanimod","Molecular Formula":"C23H24N4O3","SMILES":"CC(C)OC1=C(C=C(C=C1)C1=NC(=NO1)C1=CC=CC2=C1CC[C@@H]2NCCO)C#N","InChI":"InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1","InChIKey":"XRVDGNKRPOAQTN-FQEVSTJZSA-N","Average Mass":404.47,"Monoisotopic Mass":404.18484}
{"CAS":"127292-43-7","Substance Name":"1-Methylamino-1-(3,4-methylenedioxyphenyl)propane","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-methylpropan-1-amine","Molecular Formula":"C11H15NO2","SMILES":"CCC(NC)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3","InChIKey":"NLINVDHEDVEOMJ-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"522-18-9","Substance Name":"Chlorbenzoxamine","IUPAC Name":"1-{2-[(2-Chlorophenyl)(phenyl)methoxy]ethyl}-4-[(2-methylphenyl)methyl]piperazine","Molecular Formula":"C27H31ClN2O","SMILES":"CC1=C(CN2CCN(CCOC(C3=CC=CC=C3)C3=C(Cl)C=CC=C3)CC2)C=CC=C1","InChI":"InChI=1/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3","InChIKey":"VEVSKUJZSMGTMM-UHFFFAOYSA-N","Average Mass":435.01,"Monoisotopic Mass":434.21249}
{"CAS":"113476-61-2","Substance Name":"Gymnopusin","Molecular Formula":"C17H16O5","SMILES":"COC1=CC2=C(C(OC)=C(OC)C(O)=C2)C2=CC=C(O)C=C12","InChI":"InChI=1S/C17H16O5/c1-20-14-7-9-6-13(19)16(21-2)17(22-3)15(9)11-5-4-10(18)8-12(11)14/h4-8,18-19H,1-3H3","InChIKey":"GIVSZLKTIBWYRM-UHFFFAOYSA-N","Average Mass":300.31,"Monoisotopic Mass":300.09977}
{"CAS":"56509-17-2","Substance Name":"Ferric oxygen(-2) anion chloride","IUPAC Name":"Iron(3+) chloride oxide (1/1/1)","Molecular Formula":"ClFeH3O","SMILES":"[O--].[Cl-].[FeH3+3]","InChI":"InChI=1S/ClH.Fe.O.3H/h1H;;;;;/q;+3;-2;;;/p-1","InChIKey":"CSPRKRWGPPLYQW-UHFFFAOYSA-M","Average Mass":110.32,"Monoisotopic Mass":109.92218}
{"CAS":"60207-90-1","Substance Name":"Propiconazole","IUPAC Name":"1-{[2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole","Molecular Formula":"C15H17Cl2N3O2","SMILES":"CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3","InChIKey":"STJLVHWMYQXCPB-UHFFFAOYSA-N","Average Mass":342.22,"Monoisotopic Mass":341.06978}
{"CAS":"10110-86-8","Substance Name":"Dimethyltrienolone","Molecular Formula":"C20H26O2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C20H26O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h6,8,11-12,17-18,22H,4-5,7,9-10H2,1-3H3/t12-,17+,18-,19+,20+/m1/s1","InChIKey":"MEMDJKLEPFFNQS-ZGPIAVDESA-N","Average Mass":298.426,"Monoisotopic Mass":298.19328}
{"CAS":"14662-04-5","Substance Name":"Hydrazoic acid, compd. with hydrazine (1:1)","Molecular Formula":"H5N5","SMILES":"N[NH3+].[N-]=[N+]=[N-]","InChI":"InChI=1S/N3.H4N2/c1-3-2;1-2/h;1-2H2/q-1;/p+1","InChIKey":"UZXHZRFWCCZBDW-UHFFFAOYSA-O","Average Mass":75.075,"Monoisotopic Mass":75.0545}
{"CAS":"79-11-8","Substance Name":"Chloroacetic acid","IUPAC Name":"Chloroacetic acid","Molecular Formula":"C2H3ClO2","SMILES":"OC(=O)CCl","InChI":"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","InChIKey":"FOCAUTSVDIKZOP-UHFFFAOYSA-N","Average Mass":94.49,"Monoisotopic Mass":93.98216}
{"CAS":"120-08-1","Substance Name":"Scoparone","IUPAC Name":"6,7-Dimethoxy-2H-1-benzopyran-2-one","Molecular Formula":"C11H10O4","SMILES":"COC1=C(OC)C=C2C=CC(=O)OC2=C1","InChI":"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3","InChIKey":"GUAFOGOEJLSQBT-UHFFFAOYSA-N","Average Mass":206.197,"Monoisotopic Mass":206.05791}
{"CAS":"1211-29-6","Substance Name":"(-)-Methyl jasmonate","IUPAC Name":"Methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate","Molecular Formula":"C13H20O3","SMILES":"CC\\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O","InChI":"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1","InChIKey":"GEWDNTWNSAZUDX-WQMVXFAESA-N","Average Mass":224.3,"Monoisotopic Mass":224.14124}
{"CAS":"85233-19-8","Substance Name":"1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid","IUPAC Name":"2,2',2'',2'''-[Ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid","Molecular Formula":"C22H24N2O10","SMILES":"OC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)","InChIKey":"FTEDXVNDVHYDQW-UHFFFAOYSA-N","Average Mass":476.438,"Monoisotopic Mass":476.1431}
{"CAS":"12021-58-8","Substance Name":"Palladium fluoride (Pd2F6)","Molecular Formula":"F6Pd2","SMILES":"[Pd++].[F-][Pd+4]([F-])([F-])([F-])([F-])[F-]","InChI":"InChI=1S/6FH.2Pd/h6*1H;;/q;;;;;;+2;+4/p-6","InChIKey":"LRWQWDMZTSEXJX-UHFFFAOYSA-H","Average Mass":326.83,"Monoisotopic Mass":325.79738}
{"CAS":"37855-80-4","Substance Name":"Iprocrolol","Molecular Formula":"C18H23NO6","SMILES":"CC(C)NCC(O)COC1=C2OC(C)=CC(=O)C2=C(O)C2=C1OCC2","InChI":"InChI=1/C18H23NO6/c1-9(2)19-7-11(20)8-24-18-16-12(4-5-23-16)15(22)14-13(21)6-10(3)25-17(14)18/h6,9,11,19-20,22H,4-5,7-8H2,1-3H3","InChIKey":"YSMZUAMUQKMUAL-UHFFFAOYNA-N","Average Mass":349.383,"Monoisotopic Mass":349.15254}
{"CAS":"6384-73-2","Substance Name":"Samandaridin","IUPAC Name":"(2R,5S,5aS,5bS,7aS,7bR,10aS,11aS,11bS,13aR)-5a,7a-Dimethyloctadecahydro-2,5-epoxyfuro[3'',2'':3',4']cyclopenta[1',2':5,6]naphtho[1,2-d]azepin-9(1H)-one","Molecular Formula":"C21H31NO3","SMILES":"[H][C@@]12C[C@@]3([H])CC[C@@]4([H])[C@]5([H])C[C@]6([H])OC(=O)C[C@]6([H])[C@@]5(C)CC[C@]4([H])[C@@]3(C)[C@@]([H])(CN1)O2","InChI":"InChI=1S/C21H31NO3/c1-20-6-5-13-12(14(20)8-16-15(20)9-19(23)24-16)4-3-11-7-18-22-10-17(25-18)21(11,13)2/h11-18,22H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18-,20+,21+/m1/s1","InChIKey":"GUSZSGSYIVZEDM-ACYPXLHBSA-N","Average Mass":345.483,"Monoisotopic Mass":345.23039}
{"CAS":"55779-06-1","Substance Name":"Astromicin","IUPAC Name":"(1R,2S,3S,4R,5S,6R)-2-Amino-5-[glycyl(methyl)amino]-3,6-dihydroxy-4-methoxycyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranoside","Molecular Formula":"C17H35N5O6","SMILES":"CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@H](O)[C@@H]1N(C)C(=O)CN","InChI":"InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1","InChIKey":"BIDUPMYXGFNAEJ-APGVDKLISA-N","Average Mass":405.496,"Monoisotopic Mass":405.25873}
{"CAS":"7789-60-8","Substance Name":"Phosphorus tribromide","IUPAC Name":"Phosphorous tribromide","Molecular Formula":"Br3P","SMILES":"BrP(Br)Br","InChI":"InChI=1S/Br3P/c1-4(2)3","InChIKey":"IPNPIHIZVLFAFP-UHFFFAOYSA-N","Average Mass":270.686,"Monoisotopic Mass":267.72878}
{"CAS":"15599-39-0","Substance Name":"Noxytiolin","IUPAC Name":"N-(Hydroxymethyl)-N'-methylthiourea","Molecular Formula":"C3H8N2OS","SMILES":"CNC(=S)NCO","InChI":"InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","InChIKey":"JLMHZVYLAQPMOZ-UHFFFAOYSA-N","Average Mass":120.17,"Monoisotopic Mass":120.03573}
{"CAS":"41946-89-8","Substance Name":"[3.5.3]Armilenium","IUPAC Name":"1,2,4a,5,6,8a-Hexahydro-1,2,5-(methanetriyl)naphthalen-6-ylium","Molecular Formula":"C11H11","SMILES":"[CH+]1C=CC2C3C4C=CC2C1C34","InChI":"InChI=1/C11H11/c1-2-7-6-4-5-9-10(7)11(9)8(6)3-1/h1-11H/q+1","InChIKey":"YHLLCJAAILLOIR-UHFFFAOYNA-N","Average Mass":143.208,"Monoisotopic Mass":143.08553}
{"CAS":"100-07-2","Substance Name":"Benzoyl chloride, 4-methoxy-","IUPAC Name":"4-Methoxybenzoyl chloride","Molecular Formula":"C8H7ClO2","SMILES":"COC1=CC=C(C=C1)C(Cl)=O","InChI":"InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3","InChIKey":"MXMOTZIXVICDSD-UHFFFAOYSA-N","Average Mass":170.59,"Monoisotopic Mass":170.01346}
{"CAS":"22304-34-3","Substance Name":"Amadinone acetate","IUPAC Name":"6-Chloro-3,20-dioxo-19-norpregna-4,6-dien-17-yl acetate","Molecular Formula":"C22H27ClO4","SMILES":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C22H27ClO4/c1-12(24)22(27-13(2)25)9-7-19-17-11-20(23)18-10-14(26)4-5-15(18)16(17)6-8-21(19,22)3/h10-11,15-17,19H,4-9H2,1-3H3/t15-,16-,17-,19+,21+,22+/m1/s1","InChIKey":"PSJMYDLEWUWIAN-KYPKCDLESA-N","Average Mass":390.9,"Monoisotopic Mass":390.15979}
{"CAS":"849762-24-9","Substance Name":"Blattellaquinone","IUPAC Name":"(3,6-Dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate","Molecular Formula":"C12H14O4","SMILES":"CC(C)CC(=O)OCC1=CC(=O)C=CC1=O","InChI":"InChI=1S/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3","InChIKey":"JVMUMZYOAWLJQW-UHFFFAOYSA-N","Average Mass":222.24,"Monoisotopic Mass":222.08921}
{"CAS":"13392-26-2","Substance Name":"2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol","Molecular Formula":"C15H14O6","SMILES":"OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2","InChIKey":"FSYDWKPCKNCRDI-UHFFFAOYSA-N","Average Mass":290.271,"Monoisotopic Mass":290.07904}
{"CAS":"4481-08-7","Substance Name":"6-Deoxy-3-O-methylhexopyranose","IUPAC Name":"6-Deoxy-3-O-methyl-beta-D-galactopyranose","Molecular Formula":"C7H14O5","SMILES":"[H][C@]1(C)O[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OC)[C@@]1([H])O","InChI":"InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4+,5-,6+,7-/m1/s1","InChIKey":"OEKPKBBXXDGXNB-IBISWUOJSA-N","Average Mass":178.184,"Monoisotopic Mass":178.08412}
{"CAS":"127126-22-1","Substance Name":"5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin hydrochloride, (S)-","IUPAC Name":"(7S)-7-(Dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol--hydrogen chloride (1/1)","Molecular Formula":"C16H25ClFNO","SMILES":"Cl.CCCN(CCC)[C@H]1CCC2=C(F)C=CC(O)=C2C1","InChI":"InChI=1S/C16H24FNO.ClH/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17;/h7-8,12,19H,3-6,9-11H2,1-2H3;1H/t12-;/m0./s1","InChIKey":"FKUVCCNCUAFKAH-YDALLXLXSA-N","Average Mass":301.83,"Monoisotopic Mass":301.16087}
{"CAS":"144-12-7","Substance Name":"Tiemonium Iodide","IUPAC Name":"4-[3-Hydroxy-3-phenyl-3-(thiophen-2-yl)propyl]-4-methylmorpholin-4-ium iodide","Molecular Formula":"C18H24INO2S","SMILES":"[I-].C[N+]1(CCC(O)(C2=CC=CS2)C2=CC=CC=C2)CCOCC1","InChI":"InChI=1S/C18H24NO2S.HI/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16;/h2-8,15,20H,9-14H2,1H3;1H/q+1;/p-1","InChIKey":"IOFXEUZPIIUQAG-UHFFFAOYSA-M","Average Mass":445.36,"Monoisotopic Mass":445.05725}
{"CAS":"24304-00-5","Substance Name":"Aluminum nitride (AlN)","IUPAC Name":"Nitriloalumane","Molecular Formula":"AlN","SMILES":"N#[Al]","InChI":"InChI=1S/Al.N","InChIKey":"PIGFYZPCRLYGLF-UHFFFAOYSA-N","Average Mass":40.989,"Monoisotopic Mass":40.98461}
{"CAS":"98-97-5","Substance Name":"Pyrazinoic acid","IUPAC Name":"Pyrazine-2-carboxylic acid","Molecular Formula":"C5H4N2O2","SMILES":"OC(=O)C1=NC=CN=C1","InChI":"InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)","InChIKey":"NIPZZXUFJPQHNH-UHFFFAOYSA-N","Average Mass":124.099,"Monoisotopic Mass":124.02728}
{"CAS":"151-18-8","Substance Name":"Aminopropionitrile","IUPAC Name":"3-Aminopropanenitrile","Molecular Formula":"C3H6N2","SMILES":"NCCC#N","InChI":"InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2","InChIKey":"AGSPXMVUFBBBMO-UHFFFAOYSA-N","Average Mass":70.095,"Monoisotopic Mass":70.0531}
{"CAS":"70769-67-4","Substance Name":"2-Methyl-3-phenylpiperidine","Molecular Formula":"C12H17N","SMILES":"CC1NCCCC1C1=CC=CC=C1","InChI":"InChI=1/C12H17N/c1-10-12(8-5-9-13-10)11-6-3-2-4-7-11/h2-4,6-7,10,12-13H,5,8-9H2,1H3","InChIKey":"KSUHZKBRVSSLDY-UHFFFAOYSA-N","Average Mass":175.275,"Monoisotopic Mass":175.1361}
{"CAS":"140111-52-0","Substance Name":"Epibatidine","IUPAC Name":"(1R,2R,4S)-2-(6-Chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane","Molecular Formula":"C11H13ClN2","SMILES":"ClC1=CC=C(C=N1)[C@H]1C[C@@H]2CC[C@H]1N2","InChI":"InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1","InChIKey":"NLPRAJRHRHZCQQ-IVZWLZJFSA-N","Average Mass":208.69,"Monoisotopic Mass":208.07673}
{"CAS":"111111-97-8","Substance Name":"(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-(2-aminobenzoate)","IUPAC Name":"17beta-Hydroxyestra-1(10),2,4-trien-3-yl 2-aminobenzoate","Molecular Formula":"C25H29NO3","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)C4=C(N)C=CC=C4)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C25H29NO3/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21,23,27H,6,8,10-13,26H2,1H3/t18-,19-,21+,23+,25+/m1/s1","InChIKey":"KZDLYRDWDPOBMR-CWWQDXLCSA-N","Average Mass":391.511,"Monoisotopic Mass":391.21474}
{"CAS":"57526-81-5","Substance Name":"Prenalterol","IUPAC Name":"4-{(2S)-2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenol","Molecular Formula":"C12H19NO3","SMILES":"CC(C)NC[C@H](O)COC1=CC=C(O)C=C1","InChI":"InChI=1/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/s2","InChIKey":"ADUKCCWBEDSMEB-LDGXTIHJNA-N","Average Mass":225.288,"Monoisotopic Mass":225.13649}
{"CAS":"623-05-2","Substance Name":"4-Hydroxybenzenemethanol","IUPAC Name":"4-(Hydroxymethyl)phenol","Molecular Formula":"C7H8O2","SMILES":"OCC1=CC=C(O)C=C1","InChI":"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","InChIKey":"BVJSUAQZOZWCKN-UHFFFAOYSA-N","Average Mass":124.139,"Monoisotopic Mass":124.05243}
{"CAS":"103-01-5","Substance Name":"N-Phenylglycine","IUPAC Name":"N-Phenylglycine","Molecular Formula":"C8H9NO2","SMILES":"OC(=O)CNC1=CC=CC=C1","InChI":"InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)","InChIKey":"NPKSPKHJBVJUKB-UHFFFAOYSA-N","Average Mass":151.165,"Monoisotopic Mass":151.06333}
{"CAS":"2034-94-8","Substance Name":"3-Oxoandrost-4-en-17-yl 3-cyclohexylpropanoate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl 3-cyclohexylpropanoate","Molecular Formula":"C28H42O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCC3CCCCC3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C28H42O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h18-19,22-25H,3-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1","InChIKey":"HFFZTSFKTLANED-FEZCWRLCSA-N","Average Mass":426.641,"Monoisotopic Mass":426.3134}
{"CAS":"85502-19-8","Substance Name":"Boonein","Molecular Formula":"C9H14O3","SMILES":"[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])C(=O)OCC2","InChI":"InChI=1S/C9H14O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m0/s1","InChIKey":"WJMOFJJTTHNUOH-DKXJUACHSA-N","Average Mass":170.208,"Monoisotopic Mass":170.09429}
{"CAS":"7617-67-6","Substance Name":"Bis(2-bromoethyl) sulfone","IUPAC Name":"1-Bromo-2-(2-bromoethanesulfonyl)ethane","Molecular Formula":"C4H8Br2O2S","SMILES":"BrCCS(=O)(=O)CCBr","InChI":"InChI=1S/C4H8Br2O2S/c5-1-3-9(7,8)4-2-6/h1-4H2","InChIKey":"JASUZIAETLGSCB-UHFFFAOYSA-N","Average Mass":279.97,"Monoisotopic Mass":277.86118}
{"CAS":"2071722-98-8","Substance Name":"6-O-Phosphonohexopyranose","IUPAC Name":"6-O-Phosphonohexopyranose","Molecular Formula":"C6H13O9P","SMILES":"OC1OC(COP(O)(O)=O)C(O)C(O)C1O","InChI":"InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)","InChIKey":"NBSCHQHZLSJFNQ-UHFFFAOYSA-N","Average Mass":260.135,"Monoisotopic Mass":260.02972}
{"CAS":"80012-43-7","Substance Name":"Epinastine","IUPAC Name":"9,13b-Dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine","Molecular Formula":"C16H15N3","SMILES":"NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21","InChI":"InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)","InChIKey":"WHWZLSFABNNENI-UHFFFAOYSA-N","Average Mass":249.317,"Monoisotopic Mass":249.1266}
{"CAS":"73091-52-8","Substance Name":"Cyclic bicalicene","Molecular Formula":"C16H8","SMILES":"C1=C2C1=C1C=CC=C1C1=CC1=C1C=CC=C21","InChI":"InChI=1S/C16H8/c1-3-9-10(4-1)14-8-16(14)12-6-2-5-11(12)15-7-13(9)15/h1-8H/b13-9-,14-10?,15-11?,16-12-","InChIKey":"FVDGMBFXSFSQOU-BPEOFGEPSA-N","Average Mass":200.24,"Monoisotopic Mass":200.0626}
{"CAS":"64192-68-3","Substance Name":"3-(6-Hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)alanine","IUPAC Name":"3-(6-Hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)-L-alanine","Molecular Formula":"C9H9NO5","SMILES":"[H][C@](N)(CC1=CC(=O)C(=O)C=C1O)C(O)=O","InChI":"InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1","InChIKey":"YWRFBISQAMHSIX-YFKPBYRVSA-N","Average Mass":211.173,"Monoisotopic Mass":211.04807}
{"CAS":"638-29-9","Substance Name":"Valeryl chloride","IUPAC Name":"Pentanoyl chloride","Molecular Formula":"C5H9ClO","SMILES":"CCCCC(Cl)=O","InChI":"InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3","InChIKey":"XGISHOFUAFNYQF-UHFFFAOYSA-N","Average Mass":120.58,"Monoisotopic Mass":120.03419}
{"CAS":"174722-31-7","Substance Name":"Rituximab"}
{"CAS":"100910-67-6","Substance Name":"1-Amino-1,3-cyclopentanedicarboxylic acid","IUPAC Name":"1-Aminocyclopentane-1,3-dicarboxylic acid","Molecular Formula":"C7H11NO4","SMILES":"NC1(CCC(C1)C(O)=O)C(O)=O","InChI":"InChI=1/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)","InChIKey":"YFYNOWXBIBKGHB-UHFFFAOYSA-N","Average Mass":173.168,"Monoisotopic Mass":173.06881}
{"CAS":"22139-77-1","Substance Name":"3,5-Dihydroxystilbene","IUPAC Name":"5-[(E)-2-Phenylethenyl]benzene-1,3-diol","Molecular Formula":"C14H12O2","SMILES":"OC1=CC(\\C=C\\C2=CC=CC=C2)=CC(O)=C1","InChI":"InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+","InChIKey":"YCVPRTHEGLPYPB-VOTSOKGWSA-N","Average Mass":212.248,"Monoisotopic Mass":212.08373}
{"CAS":"1204918-72-8","Substance Name":"Zotiraciclib","Molecular Formula":"C23H24N4O","SMILES":"CN1C\\C=C\\CCOC2=CC(=CC=C2)C2=CC=NC(N2)=NC2=CC=CC(C1)=C2","InChI":"InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+","InChIKey":"VXBAJLGYBMTJCY-NSCUHMNNSA-N","Average Mass":372.472,"Monoisotopic Mass":372.19501}
{"CAS":"75920-32-0","Substance Name":"Germin","IUPAC Name":"Germine","Molecular Formula":"C5H6Ge","SMILES":"C1=CC=[GeH]C=C1","InChI":"InChI=1S/C5H6Ge/c1-2-4-6-5-3-1/h1-6H","InChIKey":"ISOSVXOWIXXPIQ-UHFFFAOYSA-N","Average Mass":138.733,"Monoisotopic Mass":139.96813}
{"CAS":"59826-22-1","Substance Name":"5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol","IUPAC Name":"5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol","Molecular Formula":"C16H24N2O4","SMILES":"CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1","InChI":"InChI=1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)","InChIKey":"TVZJLAKRXHGVOK-UHFFFAOYSA-N","Average Mass":308.378,"Monoisotopic Mass":308.17361}
{"CAS":"801283-95-4","Substance Name":"Faldaprevir","IUPAC Name":"N-[(Cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-({8-bromo-7-methoxy-2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]quinolin-4-yl}oxy)-N-[(1S,2R)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide","Molecular Formula":"C40H49BrN6O9S","SMILES":"COC1=C(Br)C2=C(C=C1)C(O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@]1(C[C@@H]1C=C)C(O)=O)=CC(=N2)C1=CSC(NC(=O)C(C)C)=N1","InChI":"InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23+,27-,32+,40-/m0/s1","InChIKey":"LLGDPTDZOVKFDU-VJEAGZTFSA-N","Average Mass":869.83,"Monoisotopic Mass":868.24651}
{"CAS":"63-74-1","Substance Name":"Sulfanilamide","IUPAC Name":"4-Aminobenzene-1-sulfonamide","Molecular Formula":"C6H8N2O2S","SMILES":"NC1=CC=C(C=C1)S(N)(=O)=O","InChI":"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","InChIKey":"FDDDEECHVMSUSB-UHFFFAOYSA-N","Average Mass":172.2,"Monoisotopic Mass":172.03065}
{"CAS":"58-54-8","Substance Name":"Ethacrynic acid","IUPAC Name":"[2,3-Dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid","Molecular Formula":"C13H12Cl2O4","SMILES":"CCC(=C)C(=O)C1=CC=C(OCC(O)=O)C(Cl)=C1Cl","InChI":"InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)","InChIKey":"AVOLMBLBETYQHX-UHFFFAOYSA-N","Average Mass":303.14,"Monoisotopic Mass":302.01126}
{"CAS":"7446-32-4","Substance Name":"Antimony sulfate","IUPAC Name":"Antimony(3+) sulfate (2/3)","Molecular Formula":"O12S3Sb2","SMILES":"[Sb+3].[Sb+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/3H2O4S.2Sb/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6","InChIKey":"MVMLTMBYNXHXFI-UHFFFAOYSA-H","Average Mass":531.69,"Monoisotopic Mass":529.66281}
{"CAS":"83275-56-3","Substance Name":"Tiracizine","IUPAC Name":"Ethyl [5-(N,N-dimethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]carbamate","Molecular Formula":"C21H25N3O3","SMILES":"CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CN(C)C)C=C1","InChI":"InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)","InChIKey":"KJAMZCVTJDTESW-UHFFFAOYSA-N","Average Mass":367.449,"Monoisotopic Mass":367.18959}
{"CAS":"12122-67-7","Substance Name":"Zineb","IUPAC Name":"Zinc ethane-1,2-diyldicarbamodithioate","Molecular Formula":"C4H6N2S4Zn","SMILES":"[Zn++].[S-]C(=S)NCCNC([S-])=S","InChI":"InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2","InChIKey":"AMHNZOICSMBGDH-UHFFFAOYSA-L","Average Mass":275.73,"Monoisotopic Mass":273.87052}
{"CAS":"23302-83-2","Substance Name":"4-[2-(1-Methyl-4(1H)-pyridinylidene)ethylidene]-2,5-cyclohexadien-1-one","IUPAC Name":"4-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]cyclohexa-2,5-dien-1-one","Molecular Formula":"C14H13NO","SMILES":"CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1","InChI":"InChI=1S/C14H13NO/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12/h2-11H,1H3","InChIKey":"DBOHWMPKJCJANT-UHFFFAOYSA-N","Average Mass":211.264,"Monoisotopic Mass":211.09971}
{"CAS":"19059-14-4","Substance Name":"Peroxynitrite","IUPAC Name":"2-Nitrosodioxidan-1-ide","Molecular Formula":"NO3","SMILES":"[O-]ON=O","InChI":"InChI=1S/HNO3/c2-1-4-3/h3H/p-1","InChIKey":"CMFNMSMUKZHDEY-UHFFFAOYSA-M","Average Mass":62.005,"Monoisotopic Mass":61.98837}
{"CAS":"140187-25-3","Substance Name":"5-(S)-Iodowillardiine","IUPAC Name":"3-(5-Iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine","Molecular Formula":"C7H8IN3O4","SMILES":"N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O","InChI":"InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1","InChIKey":"AXXYLTBQIQBTES-BYPYZUCNSA-N","Average Mass":325.062,"Monoisotopic Mass":324.95595}
{"CAS":"738-70-5","Substance Name":"Trimethoprim","IUPAC Name":"5-[(3,4,5-Trimethoxyphenyl)methyl]pyrimidine-2,4-diamine","Molecular Formula":"C14H18N4O3","SMILES":"COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC","InChI":"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)","InChIKey":"IEDVJHCEMCRBQM-UHFFFAOYSA-N","Average Mass":290.323,"Monoisotopic Mass":290.13789}
{"CAS":"583-50-6","Substance Name":"D-Erythrose","IUPAC Name":"(2R,3R)-2,3,4-Trihydroxybutanal","Molecular Formula":"C4H8O4","SMILES":"OC[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","InChIKey":"YTBSYETUWUMLBZ-IUYQGCFVSA-N","Average Mass":120.104,"Monoisotopic Mass":120.04226}
{"CAS":"9004-10-8","Substance Name":"Insulin"}
{"CAS":"15502-74-6","Substance Name":"Arsenite","IUPAC Name":"Arsorite","Molecular Formula":"AsO3","SMILES":"[O-][As]([O-])[O-]","InChI":"InChI=1S/AsO3/c2-1(3)4/q-3","InChIKey":"OWTFKEBRIAXSMO-UHFFFAOYSA-N","Average Mass":122.92,"Monoisotopic Mass":122.90798}
{"CAS":"63065-89-4","Substance Name":"3-[2-(Dibutylamino)ethyl]-1H-indol-4-ol","IUPAC Name":"3-[2-(Dibutylamino)ethyl]-1H-indol-4-ol","Molecular Formula":"C18H28N2O","SMILES":"CCCCN(CCCC)CCC1=CNC2=CC=CC(O)=C12","InChI":"InChI=1S/C18H28N2O/c1-3-5-11-20(12-6-4-2)13-10-15-14-19-16-8-7-9-17(21)18(15)16/h7-9,14,19,21H,3-6,10-13H2,1-2H3","InChIKey":"BDOJPNJIBDXWQQ-UHFFFAOYSA-N","Average Mass":288.435,"Monoisotopic Mass":288.22016}
{"CAS":"NOCAS_1045492","Substance Name":"Bisvertinolone","Molecular Formula":"C28H32O8","SMILES":"[H][C@]12C(C(=O)\\C=C\\C=C\\C)=C(O)C(C)=C(O)[C@@]1(C)O[C@]1(O)[C@@]2(C)C=C(C(=O)\\C=C\\C=C\\C)C(=O)[C@]1(C)O","InChI":"InChI=1S/C28H32O8/c1-7-9-11-13-18(29)17-15-25(4)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)26(22,5)36-28(25,35)27(6,34)24(17)33/h7-15,22,31-32,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+/t22-,25+,26+,27+,28-/m1/s1","InChIKey":"LWSINBJYBUDMIK-KVPLBEEKSA-N","Average Mass":496.556,"Monoisotopic Mass":496.20972}
{"CAS":"89565-68-4","Substance Name":"Tropisetron","IUPAC Name":"(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate","Molecular Formula":"C17H20N2O2","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C1=CNC2=C1C=CC=C2","InChI":"InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+","InChIKey":"ZNRGQMMCGHDTEI-ITGUQSILSA-N","Average Mass":284.359,"Monoisotopic Mass":284.15248}
{"CAS":"12070-08-5","Substance Name":"Titanium carbide"}
{"CAS":"423152-20-9","Substance Name":"(2R)-3-Carboxy-N,N,N-trimethyl-2-(propionyloxy)-1-propanaminium chloride - glycine (1:1:1)","Molecular Formula":"C12H25ClN2O6","SMILES":"[Cl-].NCC(O)=O.[H]C(CC(O)=O)(C[N+](C)(C)C)OC(=O)CC","InChI":"InChI=1S/C10H19NO4.C2H5NO2.ClH/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;3-1-2(4)5;/h8H,5-7H2,1-4H3;1,3H2,(H,4,5);1H/t8-;;/m1../s1","InChIKey":"KNYIDCDOKIOINV-YCBDHFTFSA-N","Average Mass":328.79,"Monoisotopic Mass":328.14011}
{"CAS":"3913-50-6","Substance Name":"Phosphohydroxypyruvic acid","IUPAC Name":"2-Oxo-3-(phosphonooxy)propanoic acid","Molecular Formula":"C3H5O7P","SMILES":"OC(=O)C(=O)COP(O)(O)=O","InChI":"InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)","InChIKey":"LFLUCDOSQPJJBE-UHFFFAOYSA-N","Average Mass":184.04,"Monoisotopic Mass":183.97729}
{"CAS":"130726-68-0","Substance Name":"Neticonazole","IUPAC Name":"1-{(E)-2-(Methylsulfanyl)-1-[2-(pentyloxy)phenyl]ethenyl}-1H-imidazole","Molecular Formula":"C17H22N2OS","SMILES":"CCCCCOC1=C(C=CC=C1)C(=C/SC)\\N1C=CN=C1","InChI":"InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+","InChIKey":"VWOIKFDZQQLJBJ-DTQAZKPQSA-N","Average Mass":302.44,"Monoisotopic Mass":302.14529}
{"CAS":"73590-58-6","Substance Name":"Omeprazole","IUPAC Name":"5-Methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-benzimidazole","Molecular Formula":"C17H19N3O3S","SMILES":"COC1=CC2=C(NC(=N2)S(=O)CC2=C(C)C(OC)=C(C)C=N2)C=C1","InChI":"InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)","InChIKey":"SUBDBMMJDZJVOS-UHFFFAOYSA-N","Average Mass":345.42,"Monoisotopic Mass":345.11471}
{"CAS":"2433-56-9","Substance Name":"1-Hydroxyphenanthrene","IUPAC Name":"Phenanthren-1-ol","Molecular Formula":"C14H10O","SMILES":"OC1=CC=CC2=C3C=CC=CC3=CC=C12","InChI":"InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H","InChIKey":"GTBXZWADMKOZQJ-UHFFFAOYSA-N","Average Mass":194.233,"Monoisotopic Mass":194.07316}
{"CAS":"79622-59-6","Substance Name":"Fluazinam","IUPAC Name":"3-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine","Molecular Formula":"C13H4Cl2F6N4O4","SMILES":"[O-][N+](=O)C1=CC(=C(Cl)C(=C1NC1=C(Cl)C=C(C=N1)C(F)(F)F)[N+]([O-])=O)C(F)(F)F","InChI":"InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)","InChIKey":"UZCGKGPEKUCDTF-UHFFFAOYSA-N","Average Mass":465.09,"Monoisotopic Mass":463.95138}
{"CAS":"42422-68-4","Substance Name":"Taleranol","IUPAC Name":"(3S,7S)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one","Molecular Formula":"C18H26O5","SMILES":"C[C@H]1CCC[C@@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1","InChI":"InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1","InChIKey":"DWTTZBARDOXEAM-JSGCOSHPSA-N","Average Mass":322.401,"Monoisotopic Mass":322.17802}
{"CAS":"496-93-5","Substance Name":"Canaline","IUPAC Name":"O-Amino-L-homoserine","Molecular Formula":"C4H10N2O3","SMILES":"NOCC[C@H](N)C(O)=O","InChI":"InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1","InChIKey":"FQPGMQABJNQLLF-VKHMYHEASA-N","Average Mass":134.135,"Monoisotopic Mass":134.06914}
{"CAS":"9002-60-2","Substance Name":"Adrenocorticotropic hormone"}
{"CAS":"12127-83-2","Substance Name":"2,4-Cyclopentadienide","Molecular Formula":"C5H5","SMILES":"[CH-]1C=CC=C1","InChI":"InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q-1","InChIKey":"SINKOGOPEQSHQD-UHFFFAOYSA-N","Average Mass":65.096,"Monoisotopic Mass":65.03967}
{"CAS":"1260643-52-4","Substance Name":"2-Propenoic acid, 2-fluoro-, polymer with diethenylbenzene and 1,7-octadiene"}
{"CAS":"117278-74-7","Substance Name":"Tangshenoside I","Molecular Formula":"C29H42O18","SMILES":"COC1=CC(\\C=C\\COC(=O)C[C@](C)(CC(O)=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33)/b5-4+/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28+,29+/m1/s1","InChIKey":"ABKPQICIFGNRAA-FPFGLZQYSA-N","Average Mass":678.637,"Monoisotopic Mass":678.23712}
{"CAS":"75-25-2","Substance Name":"Bromoform","IUPAC Name":"Tribromomethane","Molecular Formula":"CHBr3","SMILES":"BrC(Br)Br","InChI":"InChI=1S/CHBr3/c2-1(3)4/h1H","InChIKey":"DIKBFYAXUHHXCS-UHFFFAOYSA-N","Average Mass":252.731,"Monoisotopic Mass":249.76284}
{"CAS":"910487-58-0","Substance Name":"2-[6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylacetamide","Molecular Formula":"C19H17N5O2S","SMILES":"NC(=O)CSC1=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C(C#N)C(N)=N1","InChI":"InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)","InChIKey":"ZTYHZMAZUWOXNC-UHFFFAOYSA-N","Average Mass":379.44,"Monoisotopic Mass":379.1103}
{"CAS":"37839-63-7","Substance Name":"8-Isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene","IUPAC Name":"1-Methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene","Molecular Formula":"C15H24","SMILES":"CC(C)C1CCC(C)=CCCC(=C)C=C1","InChI":"InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3","InChIKey":"GAIBLDCXCZKKJE-UHFFFAOYSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"959395-10-9","Substance Name":"White–Chen catalyst","Molecular Formula":"C24H32F12FeN6Sb2","SMILES":"[Fe++].CC#N.CC#N.F[Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)F.C(N1CCC[C@@H]1[C@H]1CCCN1CC1=CC=CC=N1)C1=CC=CC=N1","InChI":"InChI=1S/C20H26N4.2C2H3N.12FH.Fe.2Sb/c1-3-11-21-17(7-1)15-23-13-5-9-19(23)20-10-6-14-24(20)16-18-8-2-4-12-22-18;2*1-2-3;;;;;;;;;;;;;;;/h1-4,7-8,11-12,19-20H,5-6,9-10,13-16H2;2*1H3;12*1H;;;/q;;;;;;;;;;;;;;;+2;2*+5/p-12/t19-,20-;;;;;;;;;;;;;;;;;/m1................./s1","InChIKey":"XUNWHBGEOCZDBX-QSKJABRXSA-B","Average Mass":931.908,"Monoisotopic Mass":929.99224}
{"CAS":"115-67-3","Substance Name":"Paramethadione","IUPAC Name":"5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione","Molecular Formula":"C7H11NO3","SMILES":"CCC1(C)OC(=O)N(C)C1=O","InChI":"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","InChIKey":"VQASKUSHBVDKGU-UHFFFAOYSA-N","Average Mass":157.169,"Monoisotopic Mass":157.07389}
{"CAS":"17341-24-1","Substance Name":"Lithium cation","IUPAC Name":"Lithium","Molecular Formula":"Li","SMILES":"[Li+]","InChI":"InChI=1S/Li/q+1","InChIKey":"HBBGRARXTFLTSG-UHFFFAOYSA-N","Average Mass":6.94,"Monoisotopic Mass":7.01546}
{"CAS":"10380-08-2","Substance Name":"Triphosphoric acid","IUPAC Name":"Triphosphoric acid","Molecular Formula":"H5O10P3","SMILES":"OP(O)(=O)OP(O)(=O)OP(O)(O)=O","InChI":"InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)","InChIKey":"UNXRWKVEANCORM-UHFFFAOYSA-N","Average Mass":257.951,"Monoisotopic Mass":257.90956}
{"CAS":"66640-86-6","Substance Name":"Biotin hydrazide","IUPAC Name":"5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanehydrazide","Molecular Formula":"C10H18N4O2S","SMILES":"[H][C@]12CS[C@@H](CCCCC(=O)NN)[C@@]1([H])NC(=O)N2","InChI":"InChI=1S/C10H18N4O2S/c11-14-8(15)4-2-1-3-7-9-6(5-17-7)12-10(16)13-9/h6-7,9H,1-5,11H2,(H,14,15)(H2,12,13,16)/t6-,7-,9-/m0/s1","InChIKey":"KOZWHQPRAOJMBN-ZKWXMUAHSA-N","Average Mass":258.34,"Monoisotopic Mass":258.11505}
{"CAS":"NOCAS_864771","Substance Name":"3‐(5‐hydroxy‐4H‐imidazol‐4‐yl)propanoic acid","IUPAC Name":"3-(5-Hydroxy-4H-imidazol-4-yl)propanoic acid","Molecular Formula":"C6H8N2O3","SMILES":"OC(=O)CCC1N=CN=C1O","InChI":"InChI=1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)","InChIKey":"HEXMLHKQVUFYME-UHFFFAOYSA-N","Average Mass":156.141,"Monoisotopic Mass":156.05349}
{"CAS":"229020-82-0","Substance Name":"6-Formylindolo(3,2-b)carbazole","IUPAC Name":"5,11-Dihydroindolo[3,2-b]carbazole-6-carbaldehyde","Molecular Formula":"C19H12N2O","SMILES":"O=CC1=C2NC3=CC=CC=C3C2=CC2=C1C1=CC=CC=C1N2","InChI":"InChI=1S/C19H12N2O/c22-10-14-18-12-6-2-4-8-16(12)20-17(18)9-13-11-5-1-3-7-15(11)21-19(13)14/h1-10,20-21H","InChIKey":"ZUDXFBWDXVNRKF-UHFFFAOYSA-N","Average Mass":284.318,"Monoisotopic Mass":284.09496}
{"CAS":"532-11-6","Substance Name":"Anethole trithione","IUPAC Name":"5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione","Molecular Formula":"C10H8OS3","SMILES":"COC1=CC=C(C=C1)C1=CC(=S)SS1","InChI":"InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3","InChIKey":"KYLIZBIRMBGUOP-UHFFFAOYSA-N","Average Mass":240.35,"Monoisotopic Mass":239.97373}
{"CAS":"31906-04-4","Substance Name":"4-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde","IUPAC Name":"4-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde","Molecular Formula":"C13H22O2","SMILES":"CC(C)(O)CCCC1=CCC(CC1)C=O","InChI":"InChI=1/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3","InChIKey":"ORMHZBNNECIKOH-UHFFFAOYSA-N","Average Mass":210.317,"Monoisotopic Mass":210.16198}
{"CAS":"83-33-0","Substance Name":"1H-Inden-1-one, 2,3-dihydro-","IUPAC Name":"2,3-Dihydro-1H-inden-1-one","Molecular Formula":"C9H8O","SMILES":"O=C1CCC2=C1C=CC=C2","InChI":"InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2","InChIKey":"QNXSIUBBGPHDDE-UHFFFAOYSA-N","Average Mass":132.162,"Monoisotopic Mass":132.05751}
{"CAS":"527-31-1","Substance Name":"Cyclohexanehexaone","IUPAC Name":"Cyclohexane-1,2,3,4,5,6-hexone","Molecular Formula":"C6O6","SMILES":"O=C1C(=O)C(=O)C(=O)C(=O)C1=O","InChI":"InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9","InChIKey":"PKRGYJHUXHCUCN-UHFFFAOYSA-N","Average Mass":168.06,"Monoisotopic Mass":167.96949}
{"CAS":"7779-25-1","Substance Name":"1,2,3-Propanetricarboxylic acid, 2-hydroxy-, magnesium salt"}
{"CAS":"2278-22-0","Substance Name":"Peroxyacetyl nitrate","IUPAC Name":"1-(Nitroperoxy)ethan-1-one","Molecular Formula":"C2H3NO5","SMILES":"CC(=O)OO[N+]([O-])=O","InChI":"InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3","InChIKey":"VGQXTTSVLMQFHM-UHFFFAOYSA-N","Average Mass":121.048,"Monoisotopic Mass":121.00112}
{"CAS":"130656-51-8","Substance Name":"Nifekalant hydrochloride","IUPAC Name":"6-[(2-{(2-Hydroxyethyl)[3-(4-nitrophenyl)propyl]amino}ethyl)amino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione--hydrogen chloride (1/1)","Molecular Formula":"C19H28ClN5O5","SMILES":"Cl.CN1C(=O)C=C(NCCN(CCO)CCCC2=CC=C(C=C2)[N+]([O-])=O)N(C)C1=O","InChI":"InChI=1S/C19H27N5O5.ClH/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29;/h5-8,14,20,25H,3-4,9-13H2,1-2H3;1H","InChIKey":"YPVGGQKNWAKOPX-UHFFFAOYSA-N","Average Mass":441.91,"Monoisotopic Mass":441.1779}
{"CAS":"35597-43-4","Substance Name":"Bilanafos","IUPAC Name":"N-{(2S)-2-Amino-4-[hydroxy(methyl)phosphoryl]butanoyl}-L-alanyl-L-alanine","Molecular Formula":"C11H22N3O6P","SMILES":"C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(O)=O)C(O)=O","InChI":"InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1","InChIKey":"GINJFDRNADDBIN-FXQIFTODSA-N","Average Mass":323.286,"Monoisotopic Mass":323.12462}
{"CAS":"65988-71-8","Substance Name":"GD2 Ganglioside","IUPAC Name":"(4E)-3-Hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[(8xi)-5-amino-3,5-dideoxy-alpha-D-altro-non-2-ulopyranonosyl-(2->9)-(8xi)-5-amino-3,5-dideoxy-\nalpha-D-altro-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside","Molecular Formula":"C74H134N4O32","SMILES":"[H]OCC(O[H])C(O[H])[C@H]1O[C@@](C[C@@H](O[H])[C@@H]1N([H])[H])(OCC(O[H])C(O[H])[C@H]1O[C@@](C[C@@H](O[H])[C@@H]1N([H])[H])(O[C@@H]1[C@@H](O[H])[C@H](O[C@@H]2[C@@H](CO[H])O[C@@H](OCC(N([H])C(=O)CCCCCCCCCCCCCCCCC)C(O[H])\\C=C\\CCCCCCCCCCCCC)[C@H](O[H])[C@H]2O[H])O[C@H](CO[H])[C@@H]1O[C@@H]1O[C@H](CO[H])[C@H](O[H])[C@H](O[H])[C@H]1N([H])C(C)=O)C(=O)O[H])C(=O)O[H]","InChI":"InChI=1S/C74H134N4O32/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-52(89)78-43(44(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-101-69-61(95)60(94)63(50(38-81)104-69)106-70-62(96)67(64(51(39-82)105-70)107-68-55(77-42(3)83)59(93)58(92)49(37-80)103-68)110-74(72(99)100)35-46(86)54(76)66(109-74)57(91)48(88)41-102-73(71(97)98)34-45(85)53(75)65(108-73)56(90)47(87)36-79/h30,32,43-51,53-70,79-82,84-88,90-96H,4-29,31,33-41,75-76H2,1-3H3,(H,77,83)(H,78,89)(H,97,98)(H,99,100)/b32-30+/t43?,44?,45-,46-,47?,48?,49-,50-,51-,53+,54+,55-,56?,57?,58+,59-,60-,61-,62-,63-,64+,65+,66+,67-,68+,69-,70+,73-,74+/m1/s1","InChIKey":"FFILOTSTFMXQJC-QCFYAKGBSA-N","Average Mass":1591.882,"Monoisotopic Mass":1590.89812}
{"CAS":"22966-79-6","Substance Name":"Estradiol mustard","IUPAC Name":"17beta-Estra-1(10),2,4-triene-3,17-diyl bis({4-[bis(2-chloroethyl)amino]phenyl}acetate)","Molecular Formula":"C42H50Cl4N2O4","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)=CC=C34)[C@@H]1CC[C@@H]2OC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl","InChI":"InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1","InChIKey":"LRSFXIJGHRPOQQ-VZRQQIPSSA-N","Average Mass":788.67,"Monoisotopic Mass":786.25247}
{"CAS":"1061337-51-6","Substance Name":"Lefamulin","Molecular Formula":"C28H45NO5S","SMILES":"[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CS[C@@H]1CC[C@@H](N)C[C@H]1O","InChI":"InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1","InChIKey":"KPVIXBKIJXZQJX-FCEONZPQSA-N","Average Mass":507.73,"Monoisotopic Mass":507.30185}
{"CAS":"15541-45-4","Substance Name":"Bromate","IUPAC Name":"Bromate","Molecular Formula":"BrO3","SMILES":"[O-][Br](=O)=O","InChI":"InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1","InChIKey":"SXDBWCPKPHAZSM-UHFFFAOYSA-M","Average Mass":127.902,"Monoisotopic Mass":126.90363}
{"CAS":"13254-33-6","Substance Name":"Carpronium chloride","IUPAC Name":"4-Methoxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride","Molecular Formula":"C8H18ClNO2","SMILES":"[Cl-].COC(=O)CCC[N+](C)(C)C","InChI":"InChI=1S/C8H18NO2.ClH/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1","InChIKey":"RZMKWKZIJJNSLQ-UHFFFAOYSA-M","Average Mass":195.69,"Monoisotopic Mass":195.10261}
{"CAS":"90-45-9","Substance Name":"9-Aminoacridine","IUPAC Name":"Acridin-9-amine","Molecular Formula":"C13H10N2","SMILES":"NC1=C2C=CC=CC2=NC2=CC=CC=C12","InChI":"InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)","InChIKey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","Average Mass":194.237,"Monoisotopic Mass":194.0844}
{"CAS":"3476-88-8","Substance Name":"SL-164","IUPAC Name":"5-Chloro-3-(4-chloro-2-methylphenyl)-2-methylquinazolin-4(3H)-one","Molecular Formula":"C16H12Cl2N2O","SMILES":"CC1=NC2=C(C(Cl)=CC=C2)C(=O)N1C1=C(C)C=C(Cl)C=C1","InChI":"InChI=1S/C16H12Cl2N2O/c1-9-8-11(17)6-7-14(9)20-10(2)19-13-5-3-4-12(18)15(13)16(20)21/h3-8H,1-2H3","InChIKey":"KUIHLOHNUGOCTO-UHFFFAOYSA-N","Average Mass":319.19,"Monoisotopic Mass":318.03267}
{"CAS":"542-28-9","Substance Name":"Tetrahydro-2H-pyran-2-one","IUPAC Name":"Oxan-2-one","Molecular Formula":"C5H8O2","SMILES":"O=C1CCCCO1","InChI":"InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2","InChIKey":"OZJPLYNZGCXSJM-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"12798-60-6","Substance Name":"Procyanidin B8","Molecular Formula":"C30H26O12","SMILES":"[H][C@@]1(OC2=CC(O)=C(C(O)=C2C[C@H]1O)[C@@]1([H])[C@H](O)[C@]([H])(OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29-,30-/m1/s1","InChIKey":"GMISZFQPFDAPGI-JJYFIROESA-N","Average Mass":578.526,"Monoisotopic Mass":578.14243}
{"CAS":"35941-65-2","Substance Name":"Butriptyline","IUPAC Name":"3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N,N,2-trimethylpropan-1-amine","Molecular Formula":"C21H27N","SMILES":"CC(CC1C2=C(CCC3=C1C=CC=C3)C=CC=C2)CN(C)C","InChI":"InChI=1/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3","InChIKey":"ALELTFCQZDXAMQ-UHFFFAOYSA-N","Average Mass":293.454,"Monoisotopic Mass":293.21435}
{"CAS":"5964-00-1","Substance Name":"Trithiazyl trichloride","Molecular Formula":"Cl3N3S3","SMILES":"ClS1=NS(Cl)=NS(Cl)=N1","InChI":"InChI=1S/Cl3N3S3/c1-7-4-8(2)6-9(3)5-7","InChIKey":"QBQMTUMJJWPFDJ-UHFFFAOYSA-N","Average Mass":244.55,"Monoisotopic Mass":242.83199}
{"CAS":"15005-62-6","Substance Name":"Bottromycin A(2)","Molecular Formula":"C42H62N8O7S","SMILES":"COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](\\N=C1/NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)C1=CC=CC=C1)C1=NC=CS1","InChI":"InChI=1/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/s2","InChIKey":"KSIZLOPUXFSFNR-GCKXBRDWNA-N","Average Mass":823.07,"Monoisotopic Mass":822.44622}
{"CAS":"130497-34-6","Substance Name":"2-(3,4-Dichlorophenyl)-1-[(2S)-2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone","IUPAC Name":"2-(3,4-Dichlorophenyl)-1-{(2S)-2-[(pyrrolidin-1-yl)methyl]piperidin-1-yl}ethan-1-one","Molecular Formula":"C18H24Cl2N2O","SMILES":"ClC1=C(Cl)C=C(CC(=O)N2CCCC[C@H]2CN2CCCC2)C=C1","InChI":"InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2/t15-/m0/s1","InChIKey":"GHCCBWMZKJQGLS-HNNXBMFYSA-N","Average Mass":355.3,"Monoisotopic Mass":354.12657}
{"CAS":"27251-84-9","Substance Name":"D-Mannose, 1-(dihydrogen phosphate)","IUPAC Name":"1-O-Phosphono-D-mannopyranose","Molecular Formula":"C6H13O9P","SMILES":"OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1","InChIKey":"HXXFSFRBOHSIMQ-QTVWNMPRSA-N","Average Mass":260.135,"Monoisotopic Mass":260.02972}
{"CAS":"107-83-5","Substance Name":"2-Methylpentane","IUPAC Name":"2-Methylpentane","Molecular Formula":"C6H14","SMILES":"CCCC(C)C","InChI":"InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3","InChIKey":"AFABGHUZZDYHJO-UHFFFAOYSA-N","Average Mass":86.178,"Monoisotopic Mass":86.10955}
{"CAS":"697761-98-1","Substance Name":"Elvitegravir","Molecular Formula":"C23H23ClFNO5","SMILES":"[H]OC(=O)C1=C([H])N(C2=C(C([H])=C(C(OC([H])([H])[H])=C2[H])C([H])([H])C2=C(F)C(Cl)=C([H])C([H])=C2[H])C1=O)C([H])(C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]","InChI":"InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1","InChIKey":"JUZYLCPPVHEVSV-LJQANCHMSA-N","Average Mass":447.89,"Monoisotopic Mass":447.12488}
{"CAS":"104594-70-9","Substance Name":"Caffeic acid phenethyl ester","IUPAC Name":"2-Phenylethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate","Molecular Formula":"C17H16O4","SMILES":"OC1=C(O)C=C(C=CC(=O)OCCC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2","InChIKey":"SWUARLUWKZWEBQ-UHFFFAOYSA-N","Average Mass":284.311,"Monoisotopic Mass":284.10486}
{"CAS":"1135-24-6","Substance Name":"Ferulic acid","IUPAC Name":"3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoic acid","Molecular Formula":"C10H10O4","SMILES":"COC1=C(O)C=CC(C=CC(O)=O)=C1","InChI":"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)","InChIKey":"KSEBMYQBYZTDHS-UHFFFAOYSA-N","Average Mass":194.186,"Monoisotopic Mass":194.05791}
{"CAS":"8001-20-5","Substance Name":"Tung oil"}
{"CAS":"13520-77-9","Substance Name":"Tungsten bromide oxide (WBr4O)","IUPAC Name":"Tetrabromido(oxido)tungsten","Molecular Formula":"Br4OW","SMILES":"Br[W](Br)(Br)(Br)=O","InChI":"InChI=1S/4BrH.O.W/h4*1H;;/q;;;;;+4/p-4","InChIKey":"KKUANYDOAOHBGB-UHFFFAOYSA-J","Average Mass":519.46,"Monoisotopic Mass":515.6192}
{"CAS":"79-81-2","Substance Name":"Retinol palmitate","IUPAC Name":"O~15~-Hexadecanoylretinol","Molecular Formula":"C36H60O2","SMILES":"CCCCCCCCCCCCCCCC(=O)OC\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+","InChIKey":"VYGQUTWHTHXGQB-FFHKNEKCSA-N","Average Mass":524.874,"Monoisotopic Mass":524.45933}
{"CAS":"2519-61-1","Substance Name":"4-Chloroindole-3-acetic acid","IUPAC Name":"(4-Chloro-1H-indol-3-yl)acetic acid","Molecular Formula":"C10H8ClNO2","SMILES":"OC(=O)CC1=CNC2=C1C(Cl)=CC=C2","InChI":"InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)","InChIKey":"WNCFBCKZRJDRKZ-UHFFFAOYSA-N","Average Mass":209.63,"Monoisotopic Mass":209.02436}
{"CAS":"13721-39-6","Substance Name":"Sodium orthovanadate","IUPAC Name":"Trisodium tetraoxidovanadate(3-)","Molecular Formula":"Na3O4V","SMILES":"[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O","InChI":"InChI=1S/3Na.4O.V/q3*+1;;3*-1;","InChIKey":"IHIXIJGXTJIKRB-UHFFFAOYSA-N","Average Mass":183.907,"Monoisotopic Mass":183.89292}
{"CAS":"86933-74-6","Substance Name":"Neurokinin A","Molecular Formula":"C50H80N14O14S","SMILES":"[H][C@](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC=N1)([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O","InChI":"InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1","InChIKey":"HEAUFJZALFKPBA-JPQUDPSNSA-N","Average Mass":1133.33,"Monoisotopic Mass":1132.56991}
{"CAS":"102787-20-2","Substance Name":"Sucrose octapropionate"}
{"CAS":"1024828-77-0","Substance Name":"Difelikefalin","Molecular Formula":"C36H53N7O6","SMILES":"CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(CC1)C(O)=O","InChI":"InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1","InChIKey":"FWMNVWWHGCHHJJ-SKKKGAJSSA-N","Average Mass":679.863,"Monoisotopic Mass":679.40573}
{"CAS":"552-02-3","Substance Name":"Viridiflorol","IUPAC Name":"(4S,4aS,7R,7aS,7bS)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol","Molecular Formula":"C15H26O","SMILES":"C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)C1(C)C","InChI":"InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1","InChIKey":"AYXPYQRXGNDJFU-IMNVLQEYSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"198821-22-6","Substance Name":"Merimepodib","IUPAC Name":"(3S)-Oxolan-3-yl {[3-({[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)phenyl]methyl}carbamate","Molecular Formula":"C23H24N4O6","SMILES":"COC1=C(C=CC(NC(=O)NC2=CC=CC(CNC(=O)O[C@H]3CCOC3)=C2)=C1)C1=CN=CO1","InChI":"InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1","InChIKey":"JBPUGFODGPKTDW-SFHVURJKSA-N","Average Mass":452.467,"Monoisotopic Mass":452.16958}
{"CAS":"15302-16-6","Substance Name":"Fenozolone","IUPAC Name":"2-(Ethylamino)-5-phenyl-1,3-oxazol-4(5H)-one","Molecular Formula":"C11H12N2O2","SMILES":"CCNC1=NC(=O)C(O1)C1=CC=CC=C1","InChI":"InChI=1/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)","InChIKey":"RXOIEVSUURELPG-UHFFFAOYSA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"197509-46-9","Substance Name":"Laniquidar","IUPAC Name":"Methyl 11-[1-(2-{4-[(quinolin-2-yl)methoxy]phenyl}ethyl)piperidin-4-ylidene]-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carboxylate","Molecular Formula":"C37H36N4O3","SMILES":"COC(=O)C1=CN=C2N1CCC1=CC=CC=C1C2=C1CCN(CCC2=CC=C(OCC3=NC4=CC=CC=C4C=C3)C=C2)CC1","InChI":"InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3","InChIKey":"TULGGJGJQXESOO-UHFFFAOYSA-N","Average Mass":584.72,"Monoisotopic Mass":584.27874}
{"CAS":"496-65-1","Substance Name":"Pantetheine","IUPAC Name":"(2R)-2,4-Dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide","Molecular Formula":"C11H22N2O4S","SMILES":"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS","InChI":"InChI=1/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/s2","InChIKey":"ZNXZGRMVNNHPCA-IMWMWJONNA-N","Average Mass":278.37,"Monoisotopic Mass":278.13003}
{"CAS":"7440-74-6","Substance Name":"Indium","IUPAC Name":"Indium","Molecular Formula":"In","SMILES":"[In]","InChI":"InChI=1S/In","InChIKey":"APFVFJFRJDLVQX-UHFFFAOYSA-N","Average Mass":114.818,"Monoisotopic Mass":114.90388}
{"CAS":"1392-60-5","Substance Name":"Mycosubtiline","Molecular Formula":"C55H86N14O16","SMILES":"CCC(C)CCCCCCCCCCC1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1","InChI":"InChI=1/C55H86N14O16/c1-3-30(2)13-10-8-6-4-5-7-9-11-14-32-24-47(77)62-36(25-43(57)73)50(80)63-34(20-21-42(56)72)55(85)69-22-12-15-41(69)54(84)67-35(23-31-16-18-33(71)19-17-31)49(79)64-38(27-45(59)75)51(81)65-39(28-46(60)76)52(82)68-40(29-70)53(83)66-37(26-44(58)74)48(78)61-32/h16-19,30,32,34-41,70-71H,3-15,20-29H2,1-2H3,(H2,56,72)(H2,57,73)(H2,58,74)(H2,59,75)(H2,60,76)(H,61,78)(H,62,77)(H,63,80)(H,64,79)(H,65,81)(H,66,83)(H,67,84)(H,68,82)/t30?,32?,34-,35+,36-,37-,38+,39+,40+,41-/s2","InChIKey":"RCIPRGNHNAEGHR-FRYNEVQBNA-N","Average Mass":1199.375,"Monoisotopic Mass":1198.63462}
{"CAS":"NOCAS_1018795","Substance Name":"Munchnone","IUPAC Name":"5-Oxo-4,5-dihydro-1,3-oxazol-3-ium-4-ide","Molecular Formula":"C3H3NO2","SMILES":"O=C1[CH-][NH+]=CO1","InChI":"InChI=1S/C3H3NO2/c5-3-1-4-2-6-3/h1-2,4H","InChIKey":"HLSCZTRXLAVFDY-UHFFFAOYSA-N","Average Mass":85.062,"Monoisotopic Mass":85.01638}
{"CAS":"733750-99-7","Substance Name":"[2-Fluoro-4-(methanesulfonyl)phenyl][6-[4-(3-isopropyl-[1,2,4]oxadiazol-5-yl)piperidin-1-yl]-5-nitropyrimidin-4-yl]amine","IUPAC Name":"N-[2-Fluoro-4-(methanesulfonyl)phenyl]-5-nitro-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-4-amine","Molecular Formula":"C21H24FN7O5S","SMILES":"CC(C)C1=NOC(=N1)C1CCN(CC1)C1=NC=NC(NC2=C(F)C=C(C=C2)S(C)(=O)=O)=C1[N+]([O-])=O","InChI":"InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)","InChIKey":"DGBKNTVAKIFYNU-UHFFFAOYSA-N","Average Mass":505.53,"Monoisotopic Mass":505.15437}
{"CAS":"10191-25-0","Substance Name":"3-Oxopentanoic acid","IUPAC Name":"3-Oxopentanoic acid","Molecular Formula":"C5H8O3","SMILES":"CCC(=O)CC(O)=O","InChI":"InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)","InChIKey":"FHSUFDYFOHSYHI-UHFFFAOYSA-N","Average Mass":116.116,"Monoisotopic Mass":116.04734}
{"CAS":"3233-70-3","Substance Name":"Estradiol disulfate","IUPAC Name":"8,14-Dimethyl-17beta-estra-1,3,5(10)-triene-3,17-diyl bis(hydrogen sulfate)","Molecular Formula":"C20H28O8S2","SMILES":"[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3(C)[C@]1(C)CCC1=C2C=CC(OS(O)(=O)=O)=C1)OS(O)(=O)=O","InChI":"InChI=1S/C20H28O8S2/c1-18-9-6-13-12-14(27-29(21,22)23)4-5-15(13)16(18)7-10-19(2)17(28-30(24,25)26)8-11-20(18,19)3/h4-5,12,16-17H,6-11H2,1-3H3,(H,21,22,23)(H,24,25,26)/t16-,17+,18-,19-,20+/m1/s1","InChIKey":"ZGIIOJSRWUYIHF-IVDHNXQLSA-N","Average Mass":460.56,"Monoisotopic Mass":460.12256}
{"CAS":"12137-75-6","Substance Name":"Palladium disulfide","Molecular Formula":"PdS2","SMILES":"[S--].[S--].[Pd+4]","InChI":"InChI=1S/Pd.2S/q+4;2*-2","InChIKey":"PBAUPMQLDFCEGW-UHFFFAOYSA-N","Average Mass":170.54,"Monoisotopic Mass":169.84762}
{"CAS":"619294-41-6","Substance Name":"2-Methyl-3-(1-naphthylmethyl)-1-pentyl-1H-indole","Molecular Formula":"C25H27N","SMILES":"CCCCCN1C(C)=C(CC2=CC=CC3=C2C=CC=C3)C2=CC=CC=C12","InChI":"InChI=1S/C25H27N/c1-3-4-9-17-26-19(2)24(23-15-7-8-16-25(23)26)18-21-13-10-12-20-11-5-6-14-22(20)21/h5-8,10-16H,3-4,9,17-18H2,1-2H3","InChIKey":"LDTJKFUAZQDSQS-UHFFFAOYSA-N","Average Mass":341.498,"Monoisotopic Mass":341.21435}
{"CAS":"93675-25-3","Substance Name":"3-Methoxymethamphetamine","IUPAC Name":"1-(3-Methoxyphenyl)-N-methylpropan-2-amine","Molecular Formula":"C11H17NO","SMILES":"CNC(C)CC1=CC(OC)=CC=C1","InChI":"InChI=1/C11H17NO/c1-9(12-2)7-10-5-4-6-11(8-10)13-3/h4-6,8-9,12H,7H2,1-3H3","InChIKey":"USQWRDRXXKZFDI-UHFFFAOYSA-N","Average Mass":179.263,"Monoisotopic Mass":179.13101}
{"CAS":"124784-31-2","Substance Name":"Erbulozole","Molecular Formula":"C24H27N3O5S","SMILES":"CCOC(=O)NC1=CC=C(SC[C@@H]2CO[C@](CN3C=CN=C3)(O2)C2=CC=C(OC)C=C2)C=C1","InChI":"InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)/t21-,24+/m0/s1","InChIKey":"KLEPCGBEXOCIGS-XUZZJYLKSA-N","Average Mass":469.56,"Monoisotopic Mass":469.16714}
{"CAS":"7370-21-0","Substance Name":"[E]-2-Methyl-6-[2-phenylethenyl]pyridine","IUPAC Name":"2-Methyl-6-[(E)-2-phenylethenyl]pyridine","Molecular Formula":"C14H13N","SMILES":"CC1=NC(\\C=C\\C2=CC=CC=C2)=CC=C1","InChI":"InChI=1S/C14H13N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-11H,1H3/b11-10+","InChIKey":"SISOFUCTXZKSOQ-ZHACJKMWSA-N","Average Mass":195.265,"Monoisotopic Mass":195.1048}
{"CAS":"14882-18-9","Substance Name":"Bismuth subsalicylate","IUPAC Name":"2-Hydroxy-2H,4H-1,3,2-benzodioxabismin-4-one","Molecular Formula":"C7H5BiO4","SMILES":"O[Bi]1OC(=O)C2=CC=CC=C2O1","InChI":"InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3","InChIKey":"ZREIPSZUJIFJNP-UHFFFAOYSA-K","Average Mass":362.093,"Monoisotopic Mass":361.99918}
{"CAS":"470-23-5","Substance Name":"beta-D-Fructofuranose","IUPAC Name":"beta-D-Fructofuranose","Molecular Formula":"C6H12O6","SMILES":"OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1","InChIKey":"RFSUNEUAIZKAJO-ARQDHWQXSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"25167-67-3","Substance Name":"Butene"}
{"CAS":"9002-18-0","Substance Name":"Agar"}
{"CAS":"4430-20-0","Substance Name":"Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-chloro-","IUPAC Name":"3,3-Bis(3-chloro-4-hydroxyphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione","Molecular Formula":"C19H12Cl2O5S","SMILES":"OC1=C(Cl)C=C(C=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC(Cl)=C(O)C=C1","InChI":"InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H","InChIKey":"WWAABJGNHFGXSJ-UHFFFAOYSA-N","Average Mass":423.26,"Monoisotopic Mass":421.97825}
{"CAS":"537-33-7","Substance Name":"4-(3-Hydroxy-1-propen-1-yl)-2,6-dimethoxyphenol","IUPAC Name":"4-(3-Hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol","Molecular Formula":"C11H14O4","SMILES":"COC1=CC(C=CCO)=CC(OC)=C1O","InChI":"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3","InChIKey":"LZFOPEXOUVTGJS-UHFFFAOYSA-N","Average Mass":210.229,"Monoisotopic Mass":210.08921}
{"CAS":"608-66-2","Substance Name":"D-Galactitol","IUPAC Name":"D-Galactitol","Molecular Formula":"C6H14O6","SMILES":"OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO","InChI":"InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-","InChIKey":"FBPFZTCFMRRESA-GUCUJZIJNA-N","Average Mass":182.172,"Monoisotopic Mass":182.07904}
{"CAS":"13548-38-4","Substance Name":"Chromium(III) nitrate","IUPAC Name":"Chromium(3+) trinitrate","Molecular Formula":"CrN3O9","SMILES":"[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Cr.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"PHFQLYPOURZARY-UHFFFAOYSA-N","Average Mass":238.008,"Monoisotopic Mass":237.90396}
{"CAS":"14013-86-6","Substance Name":"Ferrous nitrate","IUPAC Name":"Iron(2+) dinitrate","Molecular Formula":"FeN2O6","SMILES":"[Fe++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Fe.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"MVFCKEFYUDZOCX-UHFFFAOYSA-N","Average Mass":179.853,"Monoisotopic Mass":179.91057}
{"CAS":"298-06-6","Substance Name":"Diethyl dithiophosphoric acid","IUPAC Name":"O,O-Diethyl hydrogen phosphorodithioate","Molecular Formula":"C4H11O2PS2","SMILES":"CCOP(S)(=S)OCC","InChI":"InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)","InChIKey":"IRDLUHRVLVEUHA-UHFFFAOYSA-N","Average Mass":186.22,"Monoisotopic Mass":185.99381}
{"CAS":"39430-51-8","Substance Name":"Chromium acetate, basic"}
{"CAS":"626-06-2","Substance Name":"2,6-Dihydroxypyridine","IUPAC Name":"6-Hydroxypyridin-2(1H)-one","Molecular Formula":"C5H5NO2","SMILES":"OC1=CC=CC(=O)N1","InChI":"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)","InChIKey":"WLFXSECCHULRRO-UHFFFAOYSA-N","Average Mass":111.1,"Monoisotopic Mass":111.03203}
{"CAS":"478-57-9","Substance Name":"5,6,6a,7-tetrahydro-6-methyl-4H-Dibenzo(de,g)quinoline","IUPAC Name":"6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline","Molecular Formula":"C17H17N","SMILES":"CN1CCC2=CC=CC3=C2C1CC1=CC=CC=C31","InChI":"InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3","InChIKey":"BZKUYNBAFQJRDM-UHFFFAOYSA-N","Average Mass":235.33,"Monoisotopic Mass":235.1361}
{"CAS":"119-61-9","Substance Name":"Benzophenone","IUPAC Name":"Diphenylmethanone","Molecular Formula":"C13H10O","SMILES":"O=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","InChIKey":"RWCCWEUUXYIKHB-UHFFFAOYSA-N","Average Mass":182.222,"Monoisotopic Mass":182.07316}
{"CAS":"211513-37-0","Substance Name":"Dalcetrapib","IUPAC Name":"S-(2-{[1-(2-Ethylbutyl)cyclohexane-1-carbonyl]amino}phenyl) 2-methylpropanethioate","Molecular Formula":"C23H35NO2S","SMILES":"CCC(CC)CC1(CCCCC1)C(=O)NC1=CC=CC=C1SC(=O)C(C)C","InChI":"InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)","InChIKey":"YZQLWPMZQVHJED-UHFFFAOYSA-N","Average Mass":389.6,"Monoisotopic Mass":389.23885}
{"CAS":"430-51-3","Substance Name":"Fluoroacetone","IUPAC Name":"1-Fluoropropan-2-one","Molecular Formula":"C3H5FO","SMILES":"CC(=O)CF","InChI":"InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3","InChIKey":"MSWVMWGCNZQPIA-UHFFFAOYSA-N","Average Mass":76.07,"Monoisotopic Mass":76.03244}
{"CAS":"834153-87-6","Substance Name":"Elagolix","IUPAC Name":"4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl]-1-phenylethyl}amino)butanoic acid","Molecular Formula":"C32H30F5N3O5","SMILES":"COC1=CC=CC(=C1F)C1=C(C)N(CC2=C(C=CC=C2F)C(F)(F)F)C(=O)N(C[C@H](NCCCC(O)=O)C2=CC=CC=C2)C1=O","InChI":"InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1","InChIKey":"HEAUOKZIVMZVQL-VWLOTQADSA-N","Average Mass":631.6,"Monoisotopic Mass":631.21056}
{"CAS":"39929-22-1","Substance Name":"2-Bromotetrahydrothiophene - gold","Molecular Formula":"C4H7AuBrS","SMILES":"[Au].BrC1CCCS1","InChI":"InChI=1/C4H7BrS.Au/c5-4-2-1-3-6-4;/h4H,1-3H2;","InChIKey":"USKAFKGYICJOSR-UHFFFAOYNA-N","Average Mass":364.03,"Monoisotopic Mass":362.91175}
{"CAS":"10102-71-3","Substance Name":"Aluminum sodium sulfate","Molecular Formula":"AlNaO16S4","SMILES":"[Na+].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Al.Na.4H2O4S/c;;4*1-5(2,3)4/h;;4*(H2,1,2,3,4)/q+3;+1;;;;/p-8","InChIKey":"ILBUHYKDVGGTKZ-UHFFFAOYSA-F","Average Mass":434.2,"Monoisotopic Mass":433.78042}
{"CAS":"1093403-33-8","Substance Name":"4-Methyl-N-(2-{3-[(morpholin-4-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide","IUPAC Name":"4-Methyl-N-(2-{3-[(morpholin-4-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide","Molecular Formula":"C26H24N6O2S2","SMILES":"CC1=C(SC(=N1)C1=CN=CC=C1)C(=O)NC1=CC=CC=C1C1=CN2C(CN3CCOCC3)=CSC2=N1","InChI":"InChI=1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)","InChIKey":"LAMQVIQMVKWXOC-UHFFFAOYSA-N","Average Mass":516.64,"Monoisotopic Mass":516.14022}
{"CAS":"129-03-3","Substance Name":"Cyproheptadine","IUPAC Name":"4-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine","Molecular Formula":"C21H21N","SMILES":"CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2","InChI":"InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3","InChIKey":"JJCFRYNCJDLXIK-UHFFFAOYSA-N","Average Mass":287.406,"Monoisotopic Mass":287.1674}
{"CAS":"105-58-8","Substance Name":"Diethyl carbonate","IUPAC Name":"Diethyl carbonate","Molecular Formula":"C5H10O3","SMILES":"CCOC(=O)OCC","InChI":"InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3","InChIKey":"OIFBSDVPJOWBCH-UHFFFAOYSA-N","Average Mass":118.132,"Monoisotopic Mass":118.06299}
{"CAS":"1217237-98-3","Substance Name":"(Z)-Norendoxifen","Molecular Formula":"C24H25NO2","SMILES":"CC\\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-","InChIKey":"YCQBLTPGQSYLHD-VHXPQNKSSA-N","Average Mass":359.469,"Monoisotopic Mass":359.18853}
{"CAS":"103614-76-2","Substance Name":"Halichondrin B","Molecular Formula":"C60H86O19","SMILES":"[H][C@@]12CC(=C)[C@]([H])(CC[C@@]3([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]4([H])O[C@@]5([H])C[C@@]6([H])O[C@]7(C[C@@]6([H])O[C@@]5([H])[C@H](C)[C@@]4([H])OC(=O)C[C@@]4([H])CC[C@]5([H])O[C@@]6([H])[C@@]8([H])O[C@@]9(C[C@@]8([H])O[C@@]6([H])[C@@]([H])(O9)[C@@]5([H])O4)CC1)C[C@]1([H])O[C@]4(C[C@H](C)[C@]5([H])O[C@@]([H])(C[C@]5([H])O4)[C@@H](O)C[C@@H](O)CO)C[C@H](C)[C@]1([H])O7)O3)O2","InChI":"InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1","InChIKey":"FXNFULJVOQMBCW-VZBLNRDYSA-N","Average Mass":1111.329,"Monoisotopic Mass":1110.57633}
{"CAS":"314-40-9","Substance Name":"Bromacil","IUPAC Name":"5-Bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C9H13BrN2O2","SMILES":"CCC(C)N1C(=O)NC(C)=C(Br)C1=O","InChI":"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)","InChIKey":"CTSLUCNDVMMDHG-UHFFFAOYSA-N","Average Mass":261.119,"Monoisotopic Mass":260.01604}
{"CAS":"104713-75-9","Substance Name":"1-Benzylpyrrolidin-3-yl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","IUPAC Name":"(3S)-1-Benzylpyrrolidin-3-yl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C27H29N3O6","SMILES":"[H][C@@]1(CCN(CC2=CC=CC=C2)C1)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1([H])C1=CC(=CC=C1)N(=O)=O","InChI":"InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25?/m0/s1","InChIKey":"VXMOONUMYLCFJD-XADRRFQNSA-N","Average Mass":491.544,"Monoisotopic Mass":491.20564}
{"CAS":"1111-67-7","Substance Name":"Copper thiocyanate","IUPAC Name":"Copper(1+) thiocyanate","Molecular Formula":"CCuNS","SMILES":"[Cu+].[S-]C#N","InChI":"InChI=1S/CHNS.Cu/c2-1-3;/h3H;/q;+1/p-1","InChIKey":"PDZKZMQQDCHTNF-UHFFFAOYSA-M","Average Mass":121.62,"Monoisotopic Mass":120.90474}
{"CAS":"13469-97-1","Substance Name":"Ytterbium sulfate (Yb2(SO4)3)","IUPAC Name":"Ytterbium(3+) sulfate (2/3)","Molecular Formula":"O12S3Yb2","SMILES":"[Yb+3].[Yb+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/3H2O4S.2Yb/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6","InChIKey":"KVCOOBXEBNBTGL-UHFFFAOYSA-H","Average Mass":634.28,"Monoisotopic Mass":635.73293}
{"CAS":"252557-25-8","Substance Name":"Cyphostemmin B","Molecular Formula":"C28H22O6","SMILES":"OC1=CC=C(\\C=C2/[C@H]([C@@H](C3=C(O)C=C(O)C=C23)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/s2","InChIKey":"BIQMSWPBPAKGSE-RPCHAVGNNA-N","Average Mass":454.478,"Monoisotopic Mass":454.14164}
{"CAS":"141-95-7","Substance Name":"Propanedioic acid, disodium salt","IUPAC Name":"Disodium propanedioate","Molecular Formula":"C3H2Na2O4","SMILES":"[Na+].[Na+].[O-]C(=O)CC([O-])=O","InChI":"InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;/q;2*+1/p-2","InChIKey":"PRWXGRGLHYDWPS-UHFFFAOYSA-L","Average Mass":148.025,"Monoisotopic Mass":147.97485}
{"CAS":"40762-15-0","Substance Name":"Doxefazepam","IUPAC Name":"7-Chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C17H14ClFN2O3","SMILES":"OCCN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1F","InChI":"InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2","InChIKey":"VOJLELRQLPENHL-UHFFFAOYSA-N","Average Mass":348.76,"Monoisotopic Mass":348.0677}
{"CAS":"20890-42-0","Substance Name":"Pterobilin","Molecular Formula":"C33H34N4O6","SMILES":"CC1=C(CCC(O)=O)C(=O)NC1=CC1=C(C)C(C=C)=C(N1)C=C1N=C(C=C2NC(=O)C(CCC(O)=O)=C2C)C(C=C)=C1C","InChI":"InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)","InChIKey":"DRWWZUJKIFZYSM-UHFFFAOYSA-N","Average Mass":582.657,"Monoisotopic Mass":582.24784}
{"CAS":"404920-28-1","Substance Name":"2-(4-(Dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol","Molecular Formula":"C15H23N3O3","SMILES":"CN(C)C1CC(NC2=C1C=C(C=C2)[N+]([O-])=O)C(C)(C)CO","InChI":"InChI=1/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3","InChIKey":"YNYAUBNZRZVNLX-UHFFFAOYNA-N","Average Mass":293.367,"Monoisotopic Mass":293.17394}
{"CAS":"104632-28-2","Substance Name":"Dexpramipexole","IUPAC Name":"(6R)-N~6~-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine","Molecular Formula":"C10H17N3S","SMILES":"CCCN[C@@H]1CCC2=C(C1)SC(N)=N2","InChI":"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1","InChIKey":"FASDKYOPVNHBLU-SSDOTTSWSA-N","Average Mass":211.33,"Monoisotopic Mass":211.11432}
{"CAS":"50330-59-1","Substance Name":"Rilmazolam","IUPAC Name":"8-Chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide","Molecular Formula":"C19H15Cl2N5O","SMILES":"CN(C)C(=O)C1=NN2C(CN=C(C3=CC=CC=C3Cl)C3=C2C=CC(Cl)=C3)=N1","InChI":"InChI=1S/C19H15Cl2N5O/c1-25(2)19(27)18-23-16-10-22-17(12-5-3-4-6-14(12)21)13-9-11(20)7-8-15(13)26(16)24-18/h3-9H,10H2,1-2H3","InChIKey":"YMJXPUGNWIWFJI-UHFFFAOYSA-N","Average Mass":400.26,"Monoisotopic Mass":399.06536}
{"CAS":"250-25-9","Substance Name":"pentalene","IUPAC Name":"Pentalene","Molecular Formula":"C8H6","SMILES":"C1=CC2=CC=CC2=C1","InChI":"InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H","InChIKey":"GUVXZFRDPCKWEM-UHFFFAOYSA-N","Average Mass":102.136,"Monoisotopic Mass":102.04695}
{"CAS":"147149-76-6","Substance Name":"Nolatrexed","IUPAC Name":"2-Amino-6-methyl-5-[(pyridin-4-yl)sulfanyl]quinazolin-4(3H)-one","Molecular Formula":"C14H12N4OS","SMILES":"CC1=C(SC2=CC=NC=C2)C2=C(C=C1)N=C(N)NC2=O","InChI":"InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)","InChIKey":"XHWRWCSCBDLOLM-UHFFFAOYSA-N","Average Mass":284.34,"Monoisotopic Mass":284.07318}
{"CAS":"495-27-2","Substance Name":"Ophthalmic acid","IUPAC Name":"N-{(2S)-1-[(Carboxymethyl)amino]-1-oxobutan-2-yl}-L-glutamine","Molecular Formula":"C11H19N3O6","SMILES":"CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O","InChI":"InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1","InChIKey":"JCMUOFQHZLPHQP-BQBZGAKWSA-N","Average Mass":289.288,"Monoisotopic Mass":289.12739}
{"CAS":"1078-58-6","Substance Name":"Zinc bisbenzenide","IUPAC Name":"Zinc bisbenzenide","Molecular Formula":"C12H10Zn","SMILES":"[Zn++].C1=CC=[C-]C=C1.C1=CC=[C-]C=C1","InChI":"InChI=1S/2C6H5.Zn/c2*1-2-4-6-5-3-1;/h2*1-5H;/q2*-1;+2","InChIKey":"BUNROVZNGITPIX-UHFFFAOYSA-N","Average Mass":219.59,"Monoisotopic Mass":218.00739}
{"CAS":"7783-97-3","Substance Name":"Silver iodate","IUPAC Name":"Silver(1+) iodate","Molecular Formula":"AgIO3","SMILES":"[Ag+].[O-][I](=O)=O","InChI":"InChI=1S/Ag.HIO3/c;2-1(3)4/h;(H,2,3,4)/q+1;/p-1","InChIKey":"YSVXTGDPTJIEIX-UHFFFAOYSA-M","Average Mass":282.77,"Monoisotopic Mass":281.7943}
{"CAS":"60134-71-6","Substance Name":"1-Azetidineacetic acid, 3-[[(2E)-[4-[(3R)-3-amino-3-carboxypropoxy]phenyl](hydroxyimino)acetyl]amino]-α-(4-hydroxyphenyl)-2-oxo-, (αR,3S)-","Molecular Formula":"C23H24N4O9","SMILES":"N[C@H](CCOC1=CC=C(C=C1)C(=N/O)\\C(=O)N[C@H]1CN([C@@H](C(O)=O)C2=CC=C(O)C=C2)C1=O)C(O)=O","InChI":"InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18+/t16-,17+,19-/m1/s1","InChIKey":"CTNZOGJNVIFEBA-TWTPMLPMSA-N","Average Mass":500.464,"Monoisotopic Mass":500.15433}
{"CAS":"17617-46-8","Substance Name":"Dihydropicrotoxinin","IUPAC Name":"(1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-2a-Hydroxy-8b-methyl-9-(propan-2-yl)hexahydro-8H-3,6-methano-1,5,7-trioxacyclopenta[ij]cyclopropa[a]azulene-4,8(3H)-dione","Molecular Formula":"C15H18O6","SMILES":"[H][C@@]12C[C@@]3(O)[C@@H]4[C@H](C(C)C)[C@@H](OC4=O)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34C","InChI":"InChI=1S/C15H18O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-10,18H,4H2,1-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1","InChIKey":"SJSFJVFGSPJGET-YKWPQBAZSA-N","Average Mass":294.303,"Monoisotopic Mass":294.11034}
{"CAS":"10098-91-6","Substance Name":"Yttrium-90","IUPAC Name":"(~90~Y)Yttrium","Molecular Formula":"[90Y]","SMILES":"[90Y]","InChI":"InChI=1S/Y/i1+1","InChIKey":"VWQVUPCCIRVNHF-OUBTZVSYSA-N","Average Mass":89.90715,"Monoisotopic Mass":89.90715}
{"CAS":"15852-22-9","Substance Name":"Tellurate (TeO3(2-))","IUPAC Name":"Tellurite","Molecular Formula":"O3Te","SMILES":"[O-][Te]([O-])=O","InChI":"InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2","InChIKey":"SITVSCPRJNYAGV-UHFFFAOYSA-L","Average Mass":175.6,"Monoisotopic Mass":177.89206}
{"CAS":"23745-85-9","Substance Name":"3-O-αlpha-D-Mannopyranosyl-D-mannopyranose","IUPAC Name":"3-O-alpha-D-Mannopyranosyl-D-mannopyranose","Molecular Formula":"C12H22O11","SMILES":"[H][C@]1(O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1","InChIKey":"QIGJYVCQYDKYDW-VXSGSMIHSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"544-17-2","Substance Name":"Calcium formate (Ca(HCO2)2)","IUPAC Name":"Calcium diformate","Molecular Formula":"C2H2CaO4","SMILES":"[Ca++].[O-]C=O.[O-]C=O","InChI":"InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2","InChIKey":"CBOCVOKPQGJKKJ-UHFFFAOYSA-L","Average Mass":130.112,"Monoisotopic Mass":129.9579}
{"CAS":"357-70-0","Substance Name":"Galanthamine","IUPAC Name":"Galanthamine","Molecular Formula":"C17H21NO3","SMILES":"[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3","InChI":"InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1","InChIKey":"ASUTZQLVASHGKV-JDFRZJQESA-N","Average Mass":287.359,"Monoisotopic Mass":287.15214}
{"CAS":"97-64-3","Substance Name":"Ethyl lactate","IUPAC Name":"Ethyl 2-hydroxypropanoate","Molecular Formula":"C5H10O3","SMILES":"CCOC(=O)C(C)O","InChI":"InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3","InChIKey":"LZCLXQDLBQLTDK-UHFFFAOYSA-N","Average Mass":118.132,"Monoisotopic Mass":118.06299}
{"CAS":"5442-12-6","Substance Name":"4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-","IUPAC Name":"Hexahydro-4,7-epoxy-2-benzofuran-1,3-dione","Molecular Formula":"C8H8O4","SMILES":"O=C1OC(=O)C2C3CCC(O3)C12","InChI":"InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2","InChIKey":"JAABVEXCGCXWRR-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"4812-40-2","Substance Name":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole","IUPAC Name":"2-[2-(Hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethan-1-ol","Molecular Formula":"C6H9N3O4","SMILES":"OCCN1C(CO)=NC=C1[N+]([O-])=O","InChI":"InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2","InChIKey":"AEHPOYAOLCAMIU-UHFFFAOYSA-N","Average Mass":187.155,"Monoisotopic Mass":187.05931}
{"CAS":"532-32-1","Substance Name":"Sodium benzoate","IUPAC Name":"Sodium benzoate","Molecular Formula":"C7H5NaO2","SMILES":"[Na+].[O-]C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1","InChIKey":"WXMKPNITSTVMEF-UHFFFAOYSA-M","Average Mass":144.105,"Monoisotopic Mass":144.01872}
{"CAS":"54340-62-4","Substance Name":"Bufuralol","IUPAC Name":"2-(tert-Butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol","Molecular Formula":"C16H23NO2","SMILES":"CCC1=C2OC(=CC2=CC=C1)C(O)CNC(C)(C)C","InChI":"InChI=1/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3","InChIKey":"SSEBTPPFLLCUMN-UHFFFAOYSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"7705-08-0","Substance Name":"Ferric chloride","IUPAC Name":"Iron(3+) trichloride","Molecular Formula":"Cl3Fe","SMILES":"[Cl-].[Cl-].[Cl-].[Fe+3]","InChI":"InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3","InChIKey":"RBTARNINKXHZNM-UHFFFAOYSA-K","Average Mass":162.2,"Monoisotopic Mass":160.84149}
{"CAS":"100462-37-1","Substance Name":"Rosiridin","IUPAC Name":"(2E)-4-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl beta-D-glucopyranoside","Molecular Formula":"C16H28O7","SMILES":"CC(C)=CCC(O)C(\\C)=C\\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11?,12-,13-,14+,15-,16-/m1/s1","InChIKey":"PBPYEEMQIFDGSQ-MIYBPCGNSA-N","Average Mass":332.393,"Monoisotopic Mass":332.1835}
{"CAS":"79-57-2","Substance Name":"Oxytetracycline","IUPAC Name":"(4S,4aR,5S,5aR,6S,12aS)-4-(Dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C22H24N2O9","SMILES":"CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O","InChI":"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1","InChIKey":"IWVCMVBTMGNXQD-PXOLEDIWSA-N","Average Mass":460.439,"Monoisotopic Mass":460.14818}
{"CAS":"34157-83-0","Substance Name":"Celastrol","IUPAC Name":"(2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid","Molecular Formula":"C29H38O4","SMILES":"CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(O)=O","InChI":"InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1","InChIKey":"KQJSQWZMSAGSHN-JJWQIEBTSA-N","Average Mass":450.619,"Monoisotopic Mass":450.27701}
{"CAS":"30924-31-3","Substance Name":"Cafaminol","IUPAC Name":"8-[(2-Hydroxyethyl)(methyl)amino]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C11H17N5O3","SMILES":"CN(CCO)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3","InChIKey":"ZGNRRVAPHPANFI-UHFFFAOYSA-N","Average Mass":267.289,"Monoisotopic Mass":267.13314}
{"CAS":"120014-06-4","Substance Name":"Donepezil","IUPAC Name":"2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one","Molecular Formula":"C24H29NO3","SMILES":"COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1","InChI":"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3","InChIKey":"ADEBPBSSDYVVLD-UHFFFAOYSA-N","Average Mass":379.5,"Monoisotopic Mass":379.21474}
{"CAS":"97-90-5","Substance Name":"Ethylene glycol dimethacrylate","IUPAC Name":"Ethane-1,2-diyl bis(2-methylprop-2-enoate)","Molecular Formula":"C10H14O4","SMILES":"CC(=C)C(=O)OCCOC(=O)C(C)=C","InChI":"InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3","InChIKey":"STVZJERGLQHEKB-UHFFFAOYSA-N","Average Mass":198.218,"Monoisotopic Mass":198.08921}
{"CAS":"121104-96-9","Substance Name":"Celgosivir","IUPAC Name":"(1S,6S,7S,8R,8aR)-1,7,8-Trihydroxyoctahydroindolizin-6-yl butanoate","Molecular Formula":"C12H21NO5","SMILES":"CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1","InChIKey":"HTJGLYIJVSDQAE-VWNXEWBOSA-N","Average Mass":259.302,"Monoisotopic Mass":259.14197}
{"CAS":"476181-74-5","Substance Name":"Golimumab"}
{"CAS":"57-50-1","Substance Name":"Sucrose","IUPAC Name":"beta-D-Fructofuranosyl alpha-D-glucopyranoside","Molecular Formula":"C12H22O11","SMILES":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1","InChIKey":"CZMRCDWAGMRECN-UGDNZRGBSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"182234-26-0","Substance Name":"Spirotryprostatin B","Molecular Formula":"C21H21N3O3","SMILES":"[H][C@@]12CCCN1C(=O)C1=C[C@]3(C(C=C(C)C)N1C2=O)C(=O)NC1=CC=CC=C31","InChI":"InChI=1S/C21H21N3O3/c1-12(2)10-17-21(13-6-3-4-7-14(13)22-20(21)27)11-16-18(25)23-9-5-8-15(23)19(26)24(16)17/h3-4,6-7,10-11,15,17H,5,8-9H2,1-2H3,(H,22,27)/t15-,17?,21-/m0/s1","InChIKey":"IWUYVKKHPNFWJG-IJUUXEDSSA-N","Average Mass":363.417,"Monoisotopic Mass":363.15829}
{"CAS":"6986-90-9","Substance Name":"1-(1H-Imidazol-5-yl)propan-2-amine","IUPAC Name":"1-(1H-Imidazol-5-yl)propan-2-amine","Molecular Formula":"C6H11N3","SMILES":"CC(N)CC1=CN=CN1","InChI":"InChI=1/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)","InChIKey":"XNQIOISZPFVUFG-UHFFFAOYSA-N","Average Mass":125.175,"Monoisotopic Mass":125.0953}
{"CAS":"13782-84-8","Substance Name":"Platinum pentafluoride","Molecular Formula":"F5Pt","SMILES":"[F-].[F-].[F-].[F-].[F-].[Pt+5]","InChI":"InChI=1S/5FH.Pt/h5*1H;/q;;;;;+5/p-5","InChIKey":"YKYDLLIWWRPCHN-UHFFFAOYSA-I","Average Mass":290.076,"Monoisotopic Mass":289.95681}
{"CAS":"7783-49-5","Substance Name":"Zinc fluoride","IUPAC Name":"Zinc difluoride","Molecular Formula":"F2Zn","SMILES":"F[Zn]F","InChI":"InChI=1S/2FH.Zn/h2*1H;/q;;+2/p-2","InChIKey":"BHHYHSUAOQUXJK-UHFFFAOYSA-L","Average Mass":103.38,"Monoisotopic Mass":101.92595}
{"CAS":"116649-85-5","Substance Name":"Ramatroban","IUPAC Name":"3-{(3R)-3-[(4-Fluorobenzene-1-sulfonyl)amino]-1,2,3,4-tetrahydro-9H-carbazol-9-yl}propanoic acid","Molecular Formula":"C21H21FN2O4S","SMILES":"OC(=O)CCN1C2=C(C[C@@H](CC2)NS(=O)(=O)C2=CC=C(F)C=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1","InChIKey":"LDXDSHIEDAPSSA-OAHLLOKOSA-N","Average Mass":416.47,"Monoisotopic Mass":416.12061}
{"CAS":"53648-05-8","Substance Name":"Ibuproxam","IUPAC Name":"N-Hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide","Molecular Formula":"C13H19NO2","SMILES":"CC(C)CC1=CC=C(C=C1)C(C)C(=O)NO","InChI":"InChI=1/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)","InChIKey":"BYPIURIATSUHDW-UHFFFAOYSA-N","Average Mass":221.3,"Monoisotopic Mass":221.14158}
{"CAS":"107-37-9","Substance Name":"Silane, trichloro-2-propen-1-yl-","IUPAC Name":"Trichloro(prop-2-en-1-yl)silane","Molecular Formula":"C3H5Cl3Si","SMILES":"Cl[Si](Cl)(Cl)CC=C","InChI":"InChI=1S/C3H5Cl3Si/c1-2-3-7(4,5)6/h2H,1,3H2","InChIKey":"HKFSBKQQYCMCKO-UHFFFAOYSA-N","Average Mass":175.51,"Monoisotopic Mass":173.92261}
{"CAS":"15585-43-0","Substance Name":"Rivanicline","IUPAC Name":"(3E)-N-Methyl-4-(pyridin-3-yl)but-3-en-1-amine","Molecular Formula":"C10H14N2","SMILES":"CNCC\\C=C\\C1=CC=CN=C1","InChI":"InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+","InChIKey":"JUOSGGQXEBBCJB-GORDUTHDSA-N","Average Mass":162.236,"Monoisotopic Mass":162.1157}
{"CAS":"496-12-8","Substance Name":"2,3-Dihydro-1H-isoindole","IUPAC Name":"2,3-Dihydro-1H-isoindole","Molecular Formula":"C8H9N","SMILES":"C1NCC2=CC=CC=C12","InChI":"InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2","InChIKey":"GWVMLCQWXVFZCN-UHFFFAOYSA-N","Average Mass":119.167,"Monoisotopic Mass":119.0735}
{"CAS":"976-71-6","Substance Name":"Canrenone","IUPAC Name":"(1R,3aS,3bR,9aR,9bS,11aS)-9a,11a-Dimethyl-2,3,3a,8,9,9a,9b,10,11,11a-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7(3bH)-dione","Molecular Formula":"C22H28O3","SMILES":"C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1","InChI":"InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1","InChIKey":"UJVLDDZCTMKXJK-WNHSNXHDSA-N","Average Mass":340.463,"Monoisotopic Mass":340.20385}
{"CAS":"27456-22-0","Substance Name":"Docosatetraenoic acid","IUPAC Name":"(2E,4E,6E,8E)-Docosa-2,4,6,8-tetraenoic acid","Molecular Formula":"C22H36O2","SMILES":"CCCCCCCCCCCCC\\C=C\\C=C\\C=C\\C=C\\C(O)=O","InChI":"InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h14-21H,2-13H2,1H3,(H,23,24)/b15-14+,17-16+,19-18+,21-20+","InChIKey":"FPRKGXIOSIUDSE-QQZRBXIRSA-N","Average Mass":332.528,"Monoisotopic Mass":332.27153}
{"CAS":"480-90-0","Substance Name":"1H-inden-1-one","IUPAC Name":"1H-Inden-1-one","Molecular Formula":"C9H6O","SMILES":"O=C1C=CC2=CC=CC=C12","InChI":"InChI=1S/C9H6O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-6H","InChIKey":"SNWQUNCRDLUDEX-UHFFFAOYSA-N","Average Mass":130.146,"Monoisotopic Mass":130.04187}
{"CAS":"10016-20-3","Substance Name":"alpha-Cyclodextrin","IUPAC Name":"(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-Hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxahe\nptacyclo[26.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol (non-preferred name)","Molecular Formula":"C36H60O30","SMILES":"OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O","InChI":"InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1","InChIKey":"HFHDHCJBZVLPGP-RWMJIURBSA-N","Average Mass":972.846,"Monoisotopic Mass":972.31694}
{"CAS":"4291-63-8","Substance Name":"Cladribine","IUPAC Name":"2-Chloro-2'-deoxyadenosine","Molecular Formula":"C10H12ClN5O3","SMILES":"NC1=NC(Cl)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1","InChI":"InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1","InChIKey":"PTOAARAWEBMLNO-KVQBGUIXSA-N","Average Mass":285.69,"Monoisotopic Mass":285.06287}
{"CAS":"21308-80-5","Substance Name":"Dibromine monoxide","Molecular Formula":"Br2O","SMILES":"BrOBr","InChI":"InChI=1S/Br2O/c1-3-2","InChIKey":"HJCMMOODWZOXML-UHFFFAOYSA-N","Average Mass":175.807,"Monoisotopic Mass":173.83159}
{"CAS":"24584-09-6","Substance Name":"Dexrazone","IUPAC Name":"4,4'-[(2S)-Propane-1,2-diyl]di(piperazine-2,6-dione)","Molecular Formula":"C11H16N4O4","SMILES":"C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1","InChI":"InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1","InChIKey":"BMKDZUISNHGIBY-ZETCQYMHSA-N","Average Mass":268.273,"Monoisotopic Mass":268.11716}
{"CAS":"13454-96-1","Substance Name":"Platinum tetrachloride","IUPAC Name":"Platinum(4+) tetrachloride","Molecular Formula":"Cl4Pt","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Pt+4]","InChI":"InChI=1S/4ClH.Pt/h4*1H;/q;;;;+4/p-4","InChIKey":"FBEIPJNQGITEBL-UHFFFAOYSA-J","Average Mass":336.88,"Monoisotopic Mass":334.8402}
{"CAS":"120210-48-2","Substance Name":"Tenidap","IUPAC Name":"5-Chloro-2-hydroxy-3-(thiophene-2-carbonyl)-1H-indole-1-carboxamide","Molecular Formula":"C14H9ClN2O3S","SMILES":"NC(=O)N1C(O)=C(C(=O)C2=CC=CS2)C2=CC(Cl)=CC=C12","InChI":"InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)","InChIKey":"IZSFDUMVCVVWKW-UHFFFAOYSA-N","Average Mass":320.75,"Monoisotopic Mass":320.00224}
{"CAS":"67256-21-7","Substance Name":"Hepatocyte growth factor"}
{"CAS":"1406-16-2","Substance Name":"Vitamin D"}
{"CAS":"22232-71-9","Substance Name":"Mazindol","IUPAC Name":"5-(4-Chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol","Molecular Formula":"C16H13ClN2O","SMILES":"OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2","InChIKey":"ZPXSCAKFGYXMGA-UHFFFAOYSA-N","Average Mass":284.74,"Monoisotopic Mass":284.07164}
{"CAS":"358970-97-5","Substance Name":"Drinabant","IUPAC Name":"N-{1-[Bis(4-chlorophenyl)methyl]azetidin-3-yl}-N-(3,5-difluorophenyl)methanesulfonamide","Molecular Formula":"C23H20Cl2F2N2O2S","SMILES":"CS(=O)(=O)N(C1CN(C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC(F)=CC(F)=C1","InChI":"InChI=1S/C23H20Cl2F2N2O2S/c1-32(30,31)29(21-11-19(26)10-20(27)12-21)22-13-28(14-22)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-12,22-23H,13-14H2,1H3","InChIKey":"IQQBRKLVEALROM-UHFFFAOYSA-N","Average Mass":497.38,"Monoisotopic Mass":496.05906}
{"CAS":"149-29-1","Substance Name":"Patulin","IUPAC Name":"4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one","Molecular Formula":"C7H6O4","SMILES":"OC1OCC=C2OC(=O)C=C12","InChI":"InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2","InChIKey":"ZRWPUFFVAOMMNM-UHFFFAOYSA-N","Average Mass":154.121,"Monoisotopic Mass":154.02661}
{"CAS":"70018-51-8","Substance Name":"Quazinone","IUPAC Name":"(3R)-6-Chloro-3-methyl-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one","Molecular Formula":"C11H10ClN3O","SMILES":"C[C@H]1N2CC3=C(Cl)C=CC=C3NC2=NC1=O","InChI":"InChI=1S/C11H10ClN3O/c1-6-10(16)14-11-13-9-4-2-3-8(12)7(9)5-15(6)11/h2-4,6H,5H2,1H3,(H,13,14,16)/t6-/m1/s1","InChIKey":"BHZFZYLBVSWUMT-ZCFIWIBFSA-N","Average Mass":235.67,"Monoisotopic Mass":235.05124}
{"CAS":"68489-09-8","Substance Name":"[1R,2S,5R]-N-(4-Methoxyphenyl)-p-menthanecarboxamide","IUPAC Name":"(1R,2S,5R)-N-(4-Methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide","Molecular Formula":"C18H27NO2","SMILES":"COC1=CC=C(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=C1","InChI":"InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1","InChIKey":"HNSGVPAAXJJOPQ-XOKHGSTOSA-N","Average Mass":289.419,"Monoisotopic Mass":289.20418}
{"CAS":"483-63-6","Substance Name":"Crotamiton","IUPAC Name":"N-Ethyl-N-(2-methylphenyl)but-2-enamide","Molecular Formula":"C13H17NO","SMILES":"CCN(C(=O)C=CC)C1=CC=CC=C1C","InChI":"InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3","InChIKey":"DNTGGZPQPQTDQF-UHFFFAOYSA-N","Average Mass":203.285,"Monoisotopic Mass":203.13101}
{"CAS":"12009-18-6","Substance Name":"Barium tin oxide (BaSnO3)","IUPAC Name":"Barium tin(4+) oxide (1/1/3)","Molecular Formula":"BaO3Sn","SMILES":"[O--].[O--].[O--].[Sn+4].[Ba++]","InChI":"InChI=1S/Ba.3O.Sn/q+2;3*-2;+4","InChIKey":"HERMVCOJYLRNMJ-UHFFFAOYSA-N","Average Mass":304.034,"Monoisotopic Mass":305.79219}
{"CAS":"30852-64-3","Substance Name":"Polydiethylstilbestrol phosphate"}
{"CAS":"104302-77-4","Substance Name":"7-Mercaptoheptanoylthreonine phosphate","IUPAC Name":"O-Phosphono-N-(7-sulfanylheptanoyl)-D-allothreonine","Molecular Formula":"C11H22NO7PS","SMILES":"C[C@@H](OP(O)(O)=O)[C@@H](NC(=O)CCCCCCS)C(O)=O","InChI":"InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10-/m1/s1","InChIKey":"JBJSVEVEEGOEBZ-PSASIEDQSA-N","Average Mass":343.33,"Monoisotopic Mass":343.08546}
{"CAS":"1222-57-7","Substance Name":"Zolimidine","IUPAC Name":"2-[4-(Methanesulfonyl)phenyl]imidazo[1,2-a]pyridine","Molecular Formula":"C14H12N2O2S","SMILES":"CS(=O)(=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1","InChI":"InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3","InChIKey":"VSLIUWLPFRVCDL-UHFFFAOYSA-N","Average Mass":272.32,"Monoisotopic Mass":272.06195}
{"CAS":"115103-54-3","Substance Name":"Tiagabine","IUPAC Name":"(3R)-1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid","Molecular Formula":"C20H25NO2S2","SMILES":"CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1","InChI":"InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1","InChIKey":"PBJUNZJWGZTSKL-MRXNPFEDSA-N","Average Mass":375.55,"Monoisotopic Mass":375.13267}
{"CAS":"13709-38-1","Substance Name":"Lanthanum fluoride (LaF3)","IUPAC Name":"Lanthanum trifluoride","Molecular Formula":"F3La","SMILES":"F[La](F)F","InChI":"InChI=1S/3FH.La/h3*1H;/q;;;+3/p-3","InChIKey":"BYMUNNMMXKDFEZ-UHFFFAOYSA-K","Average Mass":195.90068,"Monoisotopic Mass":195.90157}
{"CAS":"587-85-9","Substance Name":"Diphenylmercury(II)","IUPAC Name":"Diphenylmercury","Molecular Formula":"C12H10Hg","SMILES":"[Hg](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C6H5.Hg/c2*1-2-4-6-5-3-1;/h2*1-5H;","InChIKey":"HWMTUNCVVYPZHZ-UHFFFAOYSA-N","Average Mass":354.8,"Monoisotopic Mass":356.04889}
{"CAS":"626-60-8","Substance Name":"3-Chloropyridine","IUPAC Name":"3-Chloropyridine","Molecular Formula":"C5H4ClN","SMILES":"ClC1=CC=CN=C1","InChI":"InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H","InChIKey":"PWRBCZZQRRPXAB-UHFFFAOYSA-N","Average Mass":113.54,"Monoisotopic Mass":113.00323}
{"CAS":"52809-07-1","Substance Name":"Quisqualic Acid","IUPAC Name":"3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine","Molecular Formula":"C5H7N3O5","SMILES":"N[C@@H](CN1OC(=O)NC1=O)C(O)=O","InChI":"InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1","InChIKey":"ASNFTDCKZKHJSW-REOHCLBHSA-N","Average Mass":189.127,"Monoisotopic Mass":189.03857}
{"CAS":"136109-04-1","Substance Name":"LY 274614","IUPAC Name":"(3S,4aR,6S,8aR)-6-(Phosphonomethyl)decahydroisoquinoline-3-carboxylic acid","Molecular Formula":"C11H20NO5P","SMILES":"[H][C@@]12CC[C@H](CP(O)(O)=O)C[C@]1([H])C[C@H](NC2)C(O)=O","InChI":"InChI=1/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)/t7-,8-,9+,10-/s2","InChIKey":"STIRHCNEGQQBOY-TZFXTEPQNA-N","Average Mass":277.257,"Monoisotopic Mass":277.10791}
{"CAS":"53112-28-0","Substance Name":"Pyrimethanil","IUPAC Name":"4,6-Dimethyl-N-phenylpyrimidin-2-amine","Molecular Formula":"C12H13N3","SMILES":"CC1=CC(C)=NC(NC2=CC=CC=C2)=N1","InChI":"InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)","InChIKey":"ZLIBICFPKPWGIZ-UHFFFAOYSA-N","Average Mass":199.257,"Monoisotopic Mass":199.11095}
{"CAS":"154447-36-6","Substance Name":"LY294002","IUPAC Name":"2-(Morpholin-4-yl)-8-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C19H17NO3","SMILES":"O=C1C=C(OC2=C(C=CC=C12)C1=CC=CC=C1)N1CCOCC1","InChI":"InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2","InChIKey":"CZQHHVNHHHRRDU-UHFFFAOYSA-N","Average Mass":307.349,"Monoisotopic Mass":307.12084}
{"CAS":"682335-44-0","Substance Name":"Hydralazine hydrochloride mixture with Isosorbide Dinitrate","IUPAC Name":"1,4:3,6-Dianhydro-2,5-di-O-nitro-D-glucitol--(1Z)-1-hydrazinylidene-1,2-dihydrophthalazine--hydrogen chloride (1/1/1)","Molecular Formula":"C14H17ClN6O8","SMILES":"Cl.N\\N=C1/NN=CC2=C1C=CC=C2.[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O","InChI":"InChI=1S/C8H8N4.C6H8N2O8.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6;/h1-5H,9H2,(H,11,12);3-6H,1-2H2;1H/t;3-,4+,5-,6-;/m.1./s1","InChIKey":"AVCYYEUQUXOUPI-SADXPQEKSA-N","Average Mass":432.77,"Monoisotopic Mass":432.07964}
{"CAS":"111974-69-7","Substance Name":"Quetiapine","IUPAC Name":"2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethoxy}ethan-1-ol","Molecular Formula":"C21H25N3O2S","SMILES":"OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2","InChIKey":"URKOMYMAXPYINW-UHFFFAOYSA-N","Average Mass":383.51,"Monoisotopic Mass":383.16675}
{"CAS":"128470-15-5","Substance Name":"Melarsomine","IUPAC Name":"Bis(2-aminoethyl) {4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl}arsonodithioite","Molecular Formula":"C13H21AsN8S2","SMILES":"NCCS[As](SCCN)C1=CC=C(NC2=NC(N)=NC(N)=N2)C=C1","InChI":"InChI=1S/C13H21AsN8S2/c15-5-7-23-14(24-8-6-16)9-1-3-10(4-2-9)19-13-21-11(17)20-12(18)22-13/h1-4H,5-8,15-16H2,(H5,17,18,19,20,21,22)","InChIKey":"MGEOLZFMLHYCFZ-UHFFFAOYSA-N","Average Mass":428.41,"Monoisotopic Mass":428.05466}
{"CAS":"529-53-3","Substance Name":"Scutellarein","IUPAC Name":"5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(O)=C2O","InChI":"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H","InChIKey":"JVXZRQGOGOXCEC-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"106362-32-7","Substance Name":"Peptide T","Molecular Formula":"C35H55N9O16","SMILES":"C[C@@H](O)C(NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(O)=O","InChI":"InChI=1/C35H55N9O16/c1-13(36)28(52)40-22(12-45)31(55)41-25(15(3)47)33(57)43-26(16(4)48)34(58)42-24(14(2)46)32(56)39-21(11-23(37)51)29(53)38-20(10-18-6-8-19(50)9-7-18)30(54)44-27(17(5)49)35(59)60/h6-9,13-17,20-22,24-27,45-50H,10-12,36H2,1-5H3,(H2,37,51)(H,38,53)(H,39,56)(H,40,52)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,59,60)/t13-,14+,15+,16+,17+,20-,21-,22-,24?,25?,26?,27?/s2","InChIKey":"IWHCAJPPWOMXNW-NBYPORPGNA-N","Average Mass":857.872,"Monoisotopic Mass":857.37668}
{"CAS":"480-30-8","Substance Name":"Dichloralphenazone","IUPAC Name":"1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one--2,2,2-trichloroethane-1,1-diol (1/2)","Molecular Formula":"C15H18Cl6N2O5","SMILES":"OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl.CN1N(C(=O)C=C1C)C1=CC=CC=C1","InChI":"InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H","InChIKey":"ATKXDQOHNICLQW-UHFFFAOYSA-N","Average Mass":519.02,"Monoisotopic Mass":515.93469}
{"CAS":"104227-87-4","Substance Name":"Famciclovir","IUPAC Name":"2-[(Acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate (non-preferred name)","Molecular Formula":"C14H19N5O4","SMILES":"CC(=O)OCC(CCN1C=NC2=C1N=C(N)N=C2)COC(C)=O","InChI":"InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)","InChIKey":"GGXKWVWZWMLJEH-UHFFFAOYSA-N","Average Mass":321.337,"Monoisotopic Mass":321.1437}
{"CAS":"55837-19-9","Substance Name":"1-Isopropylamino-3-(2-cyclohexylphenoxy)-2-propanol","IUPAC Name":"1-(2-Cyclohexylphenoxy)-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C18H29NO2","SMILES":"CC(C)NCC(O)COC1=CC=CC=C1C1CCCCC1","InChI":"InChI=1/C18H29NO2/c1-14(2)19-12-16(20)13-21-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3","InChIKey":"ABXHHEZNIJUQFM-UHFFFAOYSA-N","Average Mass":291.435,"Monoisotopic Mass":291.21983}
{"CAS":"57982-77-1","Substance Name":"Buserelin","Molecular Formula":"C60H86N16O13","SMILES":"CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1","InChI":"InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1","InChIKey":"CUWODFFVMXJOKD-UVLQAERKSA-N","Average Mass":1239.447,"Monoisotopic Mass":1238.65603}
{"CAS":"346688-38-8","Substance Name":"Pridopidine","IUPAC Name":"4-[3-(Methanesulfonyl)phenyl]-1-propylpiperidine","Molecular Formula":"C15H23NO2S","SMILES":"CCCN1CCC(CC1)C1=CC(=CC=C1)S(C)(=O)=O","InChI":"InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3","InChIKey":"YGKUEOZJFIXDGI-UHFFFAOYSA-N","Average Mass":281.41,"Monoisotopic Mass":281.14495}
{"CAS":"851536-75-9","Substance Name":"Biolimus A9","Molecular Formula":"C55H87NO14","SMILES":"[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\\C=C(C)/[C@@H](O)[C@@]([H])(OC)C(=O)[C@H](C)C[C@H](C)\\C=C/C=C\\C=C(C)\\[C@]([H])(C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@]([H])(OCCOCC)[C@@]([H])(C1)OC","InChI":"InChI=1S/C55H87NO14/c1-12-67-26-27-68-45-24-22-41(31-48(45)65-10)30-37(5)47-33-44(57)36(4)29-39(7)50(59)51(66-11)49(58)38(6)28-34(2)18-14-13-15-19-35(3)46(64-9)32-42-23-21-40(8)55(63,70-42)52(60)53(61)56-25-17-16-20-43(56)54(62)69-47/h13-15,18-19,29,34,36-38,40-43,45-48,50-51,59,63H,12,16-17,20-28,30-33H2,1-11H3/b15-13-,18-14-,35-19+,39-29-/t34-,36-,37-,38-,40-,41+,42+,43+,45-,46+,47+,48-,50-,51+,55-/m1/s1","InChIKey":"YYSFXUWWPNHNAZ-DWMAJXJCSA-N","Average Mass":986.294,"Monoisotopic Mass":985.61266}
{"CAS":"52365-63-6","Substance Name":"Dipivefrin","IUPAC Name":"4-[1-Hydroxy-2-(methylamino)ethyl]-1,2-phenylene bis(2,2-dimethylpropanoate)","Molecular Formula":"C19H29NO5","SMILES":"CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1","InChI":"InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3","InChIKey":"OCUJLLGVOUDECM-UHFFFAOYSA-N","Average Mass":351.443,"Monoisotopic Mass":351.20457}
{"CAS":"720682-39-3","Substance Name":"Burkinabin C","Molecular Formula":"C23H24O12","SMILES":"[H][C@]1(C[C@@](O)(C[C@@H](O)[C@@]1([H])OC(=O)C1=CC(OC)=C(O)C=C1)C(O)=O)OC(=O)C1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C23H24O12/c1-32-16-7-11(3-5-13(16)24)20(27)34-18-10-23(31,22(29)30)9-15(26)19(18)35-21(28)12-4-6-14(25)17(8-12)33-2/h3-8,15,18-19,24-26,31H,9-10H2,1-2H3,(H,29,30)/t15-,18-,19-,23+/m1/s1","InChIKey":"NNIPMYIDMKBMBF-ALIIGJLFSA-N","Average Mass":492.433,"Monoisotopic Mass":492.12678}
{"CAS":"66086-99-5","Substance Name":"Gabunamine","Molecular Formula":"C42H50N4O5","SMILES":"CCC1CC2CN3CCC4=C(NC5=CC(OC)=C(C=C45)C4CC5C(C(CC6=C4NC4=CC=CC=C64)NCC5=CC)C(=O)OC)C(C2)(C13)C(=O)OC","InChI":"InChI=1/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-16-29(35(49-3)18-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3","InChIKey":"PIUQMWWFBLVDEE-UHFFFAOYNA-N","Average Mass":690.885,"Monoisotopic Mass":690.37812}
{"CAS":"2404-52-6","Substance Name":"Thiophosphoryl fluoride","IUPAC Name":"Phosphorothioic trifluoride","Molecular Formula":"F3PS","SMILES":"FP(F)(F)=S","InChI":"InChI=1S/F3PS/c1-4(2,3)5","InChIKey":"LHGOOQAICOQNRG-UHFFFAOYSA-N","Average Mass":120.03,"Monoisotopic Mass":119.94104}
{"CAS":"189261-10-7","Substance Name":"Natalizumab"}
{"CAS":"12227-89-3","Substance Name":"C.I. Pigment Black 11"}
{"CAS":"171099-57-3","Substance Name":"Oritavancin","IUPAC Name":"(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-{[(4'-chloro[1,1'-bipheny\nl]-4-yl)methyl]amino}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pent\naoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid \n(non-preferred name)","Molecular Formula":"C86H97Cl3N10O26","SMILES":"[H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)C4=CC=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6C[C@](C)(NCC7=CC=C(C=C7)C7=CC=C(Cl)C=C7)[C@@H](O)[C@H](C)O6)C(OC6=C(Cl)C=C(C=C6)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)=CC3=C5)C(Cl)=C4)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1[C@H](NC2=O)C(O)=O","InChI":"InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1","InChIKey":"VHFGEBVPHAGQPI-LXKZPTCJSA-N","Average Mass":1793.12,"Monoisotopic Mass":1790.56411}
{"CAS":"498-63-5","Substance Name":"2-Pyrrolidinemethanol","IUPAC Name":"(Pyrrolidin-2-yl)methanol","Molecular Formula":"C5H11NO","SMILES":"[H]C1(CO)CCCN1","InChI":"InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2","InChIKey":"HVVNJUAVDAZWCB-UHFFFAOYSA-N","Average Mass":101.149,"Monoisotopic Mass":101.08406}
{"CAS":"93-30-1","Substance Name":"Methoxyphenamine","IUPAC Name":"1-(2-Methoxyphenyl)-N-methylpropan-2-amine","Molecular Formula":"C11H17NO","SMILES":"CNC(C)CC1=CC=CC=C1OC","InChI":"InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","InChIKey":"OEHAYUOVELTAPG-UHFFFAOYSA-N","Average Mass":179.263,"Monoisotopic Mass":179.13101}
{"CAS":"1239-45-8","Substance Name":"Ethidium bromide","IUPAC Name":"3,8-Diamino-5-ethyl-6-phenylphenanthridin-5-ium bromide","Molecular Formula":"C21H20BrN3","SMILES":"[Br-].CC[N+]1=C(C2=CC=CC=C2)C2=CC(N)=CC=C2C2=CC=C(N)C=C12","InChI":"InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H","InChIKey":"ZMMJGEGLRURXTF-UHFFFAOYSA-N","Average Mass":394.316,"Monoisotopic Mass":393.08406}
{"CAS":"79551-86-3","Substance Name":"(5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid","IUPAC Name":"(5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid","Molecular Formula":"C20H32O3","SMILES":"OCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-","InChIKey":"NNDIXBJHNLFJJP-DTLRTWKJSA-N","Average Mass":320.473,"Monoisotopic Mass":320.23514}
{"CAS":"21416-68-2","Substance Name":"4,4'-(Butane-2,3-diyl)bis(6-hydroxy-4,5-dihydropyrazin-2(3H)-one)","IUPAC Name":"4,4'-(Butane-2,3-diyl)bis(6-hydroxy-4,5-dihydropyrazin-2(3H)-one)","Molecular Formula":"C12H18N4O4","SMILES":"CC(C(C)N1CC(O)=NC(=O)C1)N1CC(O)=NC(=O)C1","InChI":"InChI=1/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)","InChIKey":"OBYGAPWKTPDTAS-UHFFFAOYSA-N","Average Mass":282.3,"Monoisotopic Mass":282.13281}
{"CAS":"2365471-45-8","Substance Name":"FUB-JWH-018","Molecular Formula":"C26H18FNO","SMILES":"FC1=CC=C(CN2C=C(C(=O)C3=CC=CC4=C3C=CC=C4)C3=C2C=CC=C3)C=C1","InChI":"InChI=1S/C26H18FNO/c27-20-14-12-18(13-15-20)16-28-17-24(22-9-3-4-11-25(22)28)26(29)23-10-5-7-19-6-1-2-8-21(19)23/h1-15,17H,16H2","InChIKey":"VREQTLWJHFQLEX-UHFFFAOYSA-N","Average Mass":379.434,"Monoisotopic Mass":379.13724}
{"CAS":"14531-89-6","Substance Name":"(17beta)-17-Hydroxy-17-methylestra-4,9-dien-3-one","IUPAC Name":"17beta-Hydroxy-17alpha-methylestra-4,9-dien-3-one","Molecular Formula":"C19H26O2","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C","InChI":"InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,16-17,21H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1","InChIKey":"RDJBOAMEIJEKEY-XWSJACJDSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"517-28-2","Substance Name":"Hematoxylin","IUPAC Name":"(6aR,11bS)-7,11b-Dihydrobenzo[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol","Molecular Formula":"C16H14O6","SMILES":"OC1=C(O)C2=C(C=C1)[C@@H]1C3=CC(O)=C(O)C=C3C[C@]1(O)CO2","InChI":"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1","InChIKey":"WZUVPPKBWHMQCE-CJNGLKHVSA-N","Average Mass":302.282,"Monoisotopic Mass":302.07904}
{"CAS":"199796-52-6","Substance Name":"DHA-Paclitaxel","IUPAC Name":"4,10beta-Bis(acetyloxy)-13alpha-{[(2R,3S)-3-benzamido-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-phenylpropanoyl]oxy}-1,7beta-dihydroxy-9-oxo-4alpha,5beta-5,20-epoxytax-11-en-\n2alpha-yl benzoate","Molecular Formula":"C69H81NO15","SMILES":"[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,52-54,57-60,62,73,79H,8,11,14,17,20,23,35,42-45H2,1-7H3,(H,70,76)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t52-,53-,54+,57-,58+,59+,60-,62-,67+,68-,69+/m0/s1","InChIKey":"LRCZQSDQZJBHAF-PUBGEWHCSA-N","Average Mass":1164.399,"Monoisotopic Mass":1163.56062}
{"CAS":"3737-95-9","Substance Name":"2,2'-Dihydroxy-4'-sulpho-1,1'-azonaphthalene-3-carboxylic acid","IUPAC Name":"3-Hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-carboxylic acid","Molecular Formula":"C21H14N2O7S","SMILES":"OC(=O)C1=C(O)C(N=NC2=C3C=CC=CC3=C(C=C2O)S(O)(=O)=O)=C2C=CC=CC2=C1","InChI":"InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)","InChIKey":"MVQBFZXBLLMXGS-UHFFFAOYSA-N","Average Mass":438.41,"Monoisotopic Mass":438.05217}
{"CAS":"105851-17-0","Substance Name":"Fludeoxyglucose F18","IUPAC Name":"2-Deoxy-2-(~18~F)fluoro-alpha-D-glucopyranose","Molecular Formula":"C6H11[18F]O5","SMILES":"OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1","InChIKey":"ZCXUVYAZINUVJD-AHXZWLDOSA-N","Average Mass":181.15,"Monoisotopic Mass":181.06159}
{"CAS":"869901-69-9","Substance Name":"MK-2048","IUPAC Name":"(6S)-2-[(3-Chloro-4-fluorophenyl)methyl]-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide","Molecular Formula":"C21H21ClFN5O4","SMILES":"CCN1C[C@H](C)N2C(=C(O)C3=C2C(=NN(CC2=CC(Cl)=C(F)C=C2)C3=O)C(=O)NC)C1=O","InChI":"InChI=1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1","InChIKey":"JSRREMIKIHJGAA-JTQLQIEISA-N","Average Mass":461.88,"Monoisotopic Mass":461.12661}
{"CAS":"12274-95-2","Substance Name":"Uranyl carbonate","Molecular Formula":"CH2O3U","SMILES":"[UH2++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.U.2H/c2-1(3)4;;;/h(H2,2,3,4);;;/q;+2;;/p-2","InChIKey":"RCGJNQCWEJUGPV-UHFFFAOYSA-L","Average Mass":300.053,"Monoisotopic Mass":300.05118}
{"CAS":"NOCAS_861448","Substance Name":"1-(2-Ethylphenoxy)-3-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-2-ol","IUPAC Name":"1-(2-Ethylphenoxy)-3-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-2-ol","Molecular Formula":"C21H27NO2","SMILES":"CCC1=CC=CC=C1OCC(O)CNC1CCCC2=C1C=CC=C2","InChI":"InChI=1/C21H27NO2/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3","InChIKey":"VFDHMSXXELYMRW-UHFFFAOYSA-N","Average Mass":325.452,"Monoisotopic Mass":325.20418}
{"CAS":"12408-02-5","Substance Name":"Hydrogen ion","IUPAC Name":"Hydrogen(1+)","Molecular Formula":"H","SMILES":"[H+]","InChI":"InChI=1S/p+1","InChIKey":"GPRLSGONYQIRFK-UHFFFAOYSA-N","Average Mass":1.007,"Monoisotopic Mass":1.00728}
{"CAS":"335160-91-3","Substance Name":"AM-679","IUPAC Name":"(2-Iodophenyl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C20H20INO","SMILES":"CCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=C1C=CC=C2","InChI":"InChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3","InChIKey":"GAJBHYUAJOTAEW-UHFFFAOYSA-N","Average Mass":417.29,"Monoisotopic Mass":417.05896}
{"CAS":"10124-43-3","Substance Name":"Cobalt sulfate","IUPAC Name":"Cobalt(2+) sulfate","Molecular Formula":"CoO4S","SMILES":"[Co++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"KTVIXTQDYHMGHF-UHFFFAOYSA-L","Average Mass":154.99,"Monoisotopic Mass":154.88492}
{"CAS":"35121-78-9","Substance Name":"Epoprostenol","IUPAC Name":"(5Z,13E,15S)-11beta,15-Dihydroxy-9beta,12alpha-6,9-epoxyprosta-5,13-dien-1-oic acid","Molecular Formula":"C20H32O5","SMILES":"CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@@H]2O\\C(C[C@H]12)=C/CCCC(O)=O","InChI":"InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1","InChIKey":"KAQKFAOMNZTLHT-OZUDYXHBSA-N","Average Mass":352.471,"Monoisotopic Mass":352.22497}
{"CAS":"10043-67-1","Substance Name":"Aluminum potassium sulfate","IUPAC Name":"Aluminium potassium sulfate (1/1/2)","Molecular Formula":"AlKO8S2","SMILES":"[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4","InChIKey":"GRLPQNLYRHEGIJ-UHFFFAOYSA-J","Average Mass":258.19,"Monoisotopic Mass":257.8487}
{"CAS":"1088991-73-4","Substance Name":"Filorexant","IUPAC Name":"[(2R,5R)-5-{[(5-Fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidin-1-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone","Molecular Formula":"C24H25FN4O2","SMILES":"C[C@@H]1CC[C@@H](COC2=NC=C(F)C=C2)CN1C(=O)C1=C(C=CC(C)=C1)C1=NC=CC=N1","InChI":"InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1","InChIKey":"NPFDWHQSDBWQLH-QZTJIDSGSA-N","Average Mass":420.488,"Monoisotopic Mass":420.19615}
{"CAS":"14701-13-4","Substance Name":"Fluoronium","Molecular Formula":"FH2","SMILES":"[FH2+]","InChI":"InChI=1S/FH2/h1H2/q+1","InChIKey":"YNESUKSMQODWNS-UHFFFAOYSA-N","Average Mass":21.014,"Monoisotopic Mass":21.0135}
{"CAS":"34941-71-4","Substance Name":"N,N'-[Sulfonyldi(4,1-phenylene)]bis(2,4-dihydroxy-6-methylpyrimidine-5-sulfonamide)","IUPAC Name":"N,N'-[Sulfonyldi(4,1-phenylene)]bis(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide)","Molecular Formula":"C22H20N6O10S3","SMILES":"CC1=C(C(=O)NC(=O)N1)S(=O)(=O)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NS(=O)(=O)C2=C(C)NC(=O)NC2=O)C=C1","InChI":"InChI=1S/C22H20N6O10S3/c1-11-17(19(29)25-21(31)23-11)40(35,36)27-13-3-7-15(8-4-13)39(33,34)16-9-5-14(6-10-16)28-41(37,38)18-12(2)24-22(32)26-20(18)30/h3-10,27-28H,1-2H3,(H2,23,25,29,31)(H2,24,26,30,32)","InChIKey":"DVAIYSZTXVOUQZ-UHFFFAOYSA-N","Average Mass":624.61,"Monoisotopic Mass":624.0403}
{"CAS":"301842-37-5","Substance Name":"Merrilactone A","Molecular Formula":"C15H18O6","SMILES":"[H][C@@]12OC3(C)[C@@H](O)C[C@]4(OC(=O)C[C@@]134)[C@]1(C)COC(=O)[C@]21C","InChI":"InChI=1S/C15H18O6/c1-11-6-19-10(18)12(11,2)9-14-5-8(17)20-15(11,14)4-7(16)13(14,3)21-9/h7,9,16H,4-6H2,1-3H3/t7-,9-,11+,12-,13?,14+,15-/m0/s1","InChIKey":"RJVZPYYKUUJWSI-OTRJQXFMSA-N","Average Mass":294.303,"Monoisotopic Mass":294.11034}
{"CAS":"NOCAS_1027024","Substance Name":"Uranium(2+) sulfate","Molecular Formula":"H2O4SU","SMILES":"[UH2++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S.U.2H/c1-5(2,3)4;;;/h(H2,1,2,3,4);;;/q;+2;;/p-2","InChIKey":"CTSXQYPJWWLNAB-UHFFFAOYSA-L","Average Mass":336.1,"Monoisotopic Mass":336.01817}
{"CAS":"87-86-5","Substance Name":"Pentachlorophenol","IUPAC Name":"Pentachlorophenol","Molecular Formula":"C6HCl5O","SMILES":"OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl","InChI":"InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","InChIKey":"IZUPBVBPLAPZRR-UHFFFAOYSA-N","Average Mass":266.32,"Monoisotopic Mass":263.847}
{"CAS":"108-88-3","Substance Name":"1-Methylbenzene","IUPAC Name":"Toluene","Molecular Formula":"C7H8","SMILES":"CC1=CC=CC=C1","InChI":"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChIKey":"YXFVVABEGXRONW-UHFFFAOYSA-N","Average Mass":92.141,"Monoisotopic Mass":92.0626}
{"CAS":"485-89-2","Substance Name":"Oxycinchophen","IUPAC Name":"3-Hydroxy-2-phenylquinoline-4-carboxylic acid","Molecular Formula":"C16H11NO3","SMILES":"OC(=O)C1=C(O)C(=NC2=C1C=CC=C2)C1=CC=CC=C1","InChI":"InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)","InChIKey":"XAPRFLSJBSXESP-UHFFFAOYSA-N","Average Mass":265.268,"Monoisotopic Mass":265.07389}
{"CAS":"314728-85-3","Substance Name":"Sunifiram","IUPAC Name":"1-(4-Benzoylpiperazin-1-yl)propan-1-one","Molecular Formula":"C14H18N2O2","SMILES":"CCC(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3","InChIKey":"DGOWDUFJCINDGI-UHFFFAOYSA-N","Average Mass":246.31,"Monoisotopic Mass":246.13683}
{"CAS":"552-16-9","Substance Name":"2-Nitrobenzoic acid","IUPAC Name":"2-Nitrobenzoic acid","Molecular Formula":"C7H5NO4","SMILES":"OC(=O)C1=CC=CC=C1[N+]([O-])=O","InChI":"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","InChIKey":"SLAMLWHELXOEJZ-UHFFFAOYSA-N","Average Mass":167.12,"Monoisotopic Mass":167.02186}
{"CAS":"64952-97-2","Substance Name":"Moxalactam","IUPAC Name":"(6R,7R)-7-[2-Carboxy(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C20H20N6O9S","SMILES":"CO[C@]1(NC(=O)C(C(O)=O)C2=CC=C(O)C=C2)[C@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1","InChIKey":"JWCSIUVGFCSJCK-CAVRMKNVSA-N","Average Mass":520.47,"Monoisotopic Mass":520.10125}
{"CAS":"3109-63-5","Substance Name":"1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-)","IUPAC Name":"N,N,N-Tributylbutan-1-aminium hexafluoridophosphate(1-)","Molecular Formula":"C16H36F6NP","SMILES":"F[P-](F)(F)(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC","InChI":"InChI=1S/C16H36N.F6P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2,3,4,5)6/h5-16H2,1-4H3;/q+1;-1","InChIKey":"BKBKEFQIOUYLBC-UHFFFAOYSA-N","Average Mass":387.435,"Monoisotopic Mass":387.24896}
{"CAS":"2561490-29-5","Substance Name":"Bempedoic acid-ezetimibe mixt.","Molecular Formula":"C43H57F2NO8","SMILES":"CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O.O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C24H21F2NO3.C19H36O5/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19;1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h1-12,21-23,28-29H,13-14H2;15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)/t21-,22+,23-;/m1./s1","InChIKey":"MKGUXOHPHJGYGC-HZLAGBECSA-N","Average Mass":753.925,"Monoisotopic Mass":753.40522}
{"CAS":"13701-70-7","Substance Name":"Sulfuric acid, vanadium(3+) salt (3:2)","IUPAC Name":"Vanadium(3+) sulfate (2/3)","Molecular Formula":"O12S3V2","SMILES":"[V+3].[V+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/3H2O4S.2V/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6","InChIKey":"LZBNYDQIYWOAPC-UHFFFAOYSA-H","Average Mass":390.05,"Monoisotopic Mass":389.7431}
{"CAS":"1077-28-7","Substance Name":"(+-)-Lipoic acid","IUPAC Name":"5-(1,2-Dithiolan-3-yl)pentanoic acid","Molecular Formula":"C8H14O2S2","SMILES":"OC(=O)CCCCC1CCSS1","InChI":"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","InChIKey":"AGBQKNBQESQNJD-UHFFFAOYSA-N","Average Mass":206.32,"Monoisotopic Mass":206.04352}
{"CAS":"7572-29-4","Substance Name":"Dichloroacetylene","IUPAC Name":"Dichloroethyne","Molecular Formula":"C2Cl2","SMILES":"ClC#CCl","InChI":"InChI=1S/C2Cl2/c3-1-2-4","InChIKey":"ZMJOVJSTYLQINE-UHFFFAOYSA-N","Average Mass":94.92,"Monoisotopic Mass":93.9377}
{"CAS":"463-64-9","Substance Name":"Diaziridine","Molecular Formula":"CH4N2","SMILES":"C1NN1","InChI":"InChI=1S/CH4N2/c1-2-3-1/h2-3H,1H2","InChIKey":"DIXBSCZRIZDQGC-UHFFFAOYSA-N","Average Mass":44.057,"Monoisotopic Mass":44.03745}
{"CAS":"5746-90-7","Substance Name":"3-Methylglutaconic acid","IUPAC Name":"3-Methylpent-2-enedioic acid","Molecular Formula":"C6H8O4","SMILES":"CC(CC(O)=O)=CC(O)=O","InChI":"InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)","InChIKey":"WKRBKYFIJPGYQC-UHFFFAOYSA-N","Average Mass":144.126,"Monoisotopic Mass":144.04226}
{"CAS":"28631-66-5","Substance Name":"C.I. Acid Blue 22"}
{"CAS":"522-60-1","Substance Name":"Ethylhydrocupreine","IUPAC Name":"(9R)-6'-Ethoxy-1xi,8alpha-10,11-dihydrocinchonan-9-ol","Molecular Formula":"C21H28N2O2","SMILES":"[H][C@]1(C[C@@H]2CCN1C[C@@H]2CC)[C@H](O)C1=C2C=C(OCC)C=CC2=NC=C1","InChI":"InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1","InChIKey":"SUWZHLCNFQWNPE-LATRNWQMSA-N","Average Mass":340.467,"Monoisotopic Mass":340.21508}
{"CAS":"3058-98-8","Substance Name":"C.I. Acid Orange 19","IUPAC Name":"Sodium 4-hydroxy-3-{[4-methyl-3-(phenylsulfamoyl)phenyl]diazenyl}naphthalene-1-sulfonate","Molecular Formula":"C23H18N3NaO6S2","SMILES":"[Na+].CC1=CC=C(C=C1S(=O)(=O)NC1=CC=CC=C1)N=NC1=C(O)C2=C(C=CC=C2)C(=C1)S([O-])(=O)=O","InChI":"InChI=1S/C23H19N3O6S2.Na/c1-15-11-12-17(13-21(15)33(28,29)26-16-7-3-2-4-8-16)24-25-20-14-22(34(30,31)32)18-9-5-6-10-19(18)23(20)27;/h2-14,26-27H,1H3,(H,30,31,32);/q;+1/p-1","InChIKey":"KKJOSHGDFRDDGD-UHFFFAOYSA-M","Average Mass":519.52,"Monoisotopic Mass":519.05347}
{"CAS":"21548-32-3","Substance Name":"Fosthietan","IUPAC Name":"Diethyl N-1,3-dithietan-2-ylidenephosphoramidate","Molecular Formula":"C6H12NO3PS2","SMILES":"CCOP(=O)(OCC)N=C1SCS1","InChI":"InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3","InChIKey":"RHJOIOVESMTJEK-UHFFFAOYSA-N","Average Mass":241.26,"Monoisotopic Mass":240.99962}
{"CAS":"98-86-2","Substance Name":"Acetophenone","IUPAC Name":"1-Phenylethan-1-one","Molecular Formula":"C8H8O","SMILES":"CC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChIKey":"KWOLFJPFCHCOCG-UHFFFAOYSA-N","Average Mass":120.151,"Monoisotopic Mass":120.05751}
{"CAS":"51627-14-6","Substance Name":"Cefatrizine","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-{[(1H-1,2,3-triazol-4-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C18H18N6O5S2","SMILES":"N[C@@H](C(=O)N[C@H]1[C@H]2SCC(CSC3=CNN=N3)=C(N2C1=O)C(O)=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1","InChIKey":"UOCJDOLVGGIYIQ-PBFPGSCMSA-N","Average Mass":462.5,"Monoisotopic Mass":462.07801}
{"CAS":"624-78-2","Substance Name":"Ethanamine, N-methyl-","IUPAC Name":"N-Methylethanamine","Molecular Formula":"C3H9N","SMILES":"CCNC","InChI":"InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3","InChIKey":"LIWAQLJGPBVORC-UHFFFAOYSA-N","Average Mass":59.112,"Monoisotopic Mass":59.0735}
{"CAS":"563-67-7","Substance Name":"Acetic acid, rubidium salt (1:1)","IUPAC Name":"Rubidium acetate","Molecular Formula":"C2H3O2Rb","SMILES":"[Rb+].CC([O-])=O","InChI":"InChI=1S/C2H4O2.Rb/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1","InChIKey":"FOGKDYADEBOSPL-UHFFFAOYSA-M","Average Mass":144.512,"Monoisotopic Mass":143.92509}
{"CAS":"4773-96-0","Substance Name":"Chinonin","IUPAC Name":"(1S)-1,5-Anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol","Molecular Formula":"C19H18O11","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC3=CC(O)=C(O)C=C3C2=O)C=C1O","InChI":"InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1","InChIKey":"AEDDIBAIWPIIBD-ZJKJAXBQSA-N","Average Mass":422.342,"Monoisotopic Mass":422.08491}
{"CAS":"1713240-67-5","Substance Name":"N-[5-(6-Chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrazinyl]-2-fluoro-6-methylbenzamide","Molecular Formula":"C19H11ClF3N3O3","SMILES":"CC1=C(C(=O)NC2=CN=C(C=N2)C2=C(Cl)C=C3OC(F)(F)OC3=C2)C(F)=CC=C1","InChI":"InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)","InChIKey":"QQMKTHUGOQDEIL-UHFFFAOYSA-N","Average Mass":421.76,"Monoisotopic Mass":421.0441}
{"CAS":"3902-71-4","Substance Name":"Trioxsalen","IUPAC Name":"2,5,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one","Molecular Formula":"C14H12O3","SMILES":"CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1","InChI":"InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3","InChIKey":"FMHHVULEAZTJMA-UHFFFAOYSA-N","Average Mass":228.247,"Monoisotopic Mass":228.07864}
{"CAS":"130370-60-4","Substance Name":"Batimastat","IUPAC Name":"(2R,3S)-N~4~-Hydroxy-N~1~-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}butanediamide","Molecular Formula":"C23H31N3O4S2","SMILES":"CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)[C@H](CSC1=CC=CS1)C(=O)NO","InChI":"InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1","InChIKey":"XFILPEOLDIKJHX-QYZOEREBSA-N","Average Mass":477.64,"Monoisotopic Mass":477.1756}
{"CAS":"108925-34-4","Substance Name":"2-Methoxy-4,5-methylenedioxymethamphetamine","IUPAC Name":"1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine","Molecular Formula":"C12H17NO3","SMILES":"CNC(C)CC1=CC2=C(OCO2)C=C1OC","InChI":"InChI=1S/C12H17NO3/c1-8(13-2)4-9-5-11-12(16-7-15-11)6-10(9)14-3/h5-6,8,13H,4,7H2,1-3H3","InChIKey":"GBUNHVOIGFKQDT-UHFFFAOYSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"97743-96-9","Substance Name":"12b-Methyl-2,3-dihydro-1H-tetrapheno[5,4-bc]furan-6,8,11(12bH)-trione","IUPAC Name":"(12bS)-12b-Methyl-2,3-dihydro-1H-tetrapheno[5,4-bc]furan-6,8,11(12bH)-trione","Molecular Formula":"C20H14O4","SMILES":"C[C@@]12CCCC3=COC(=C13)C(=O)C1=C2C=C2C(=O)C=CC(=O)C2=C1","InChI":"InChI=1S/C20H14O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h4-5,7-9H,2-3,6H2,1H3/t20-/m0/s1","InChIKey":"HDONDRKCXFRHQQ-FQEVSTJZSA-N","Average Mass":318.328,"Monoisotopic Mass":318.08921}
{"CAS":"7782-64-1","Substance Name":"Manganese fluoride (MnF2)","IUPAC Name":"Manganese(2+) difluoride","Molecular Formula":"F2Mn","SMILES":"F[Mn]F","InChI":"InChI=1S/2FH.Mn/h2*1H;/q;;+2/p-2","InChIKey":"CTNMMTCXUUFYAP-UHFFFAOYSA-L","Average Mass":92.93485,"Monoisotopic Mass":92.93485}
{"CAS":"76-74-4","Substance Name":"Pentobarbital","IUPAC Name":"5-Ethyl-2-hydroxy-5-(pentan-2-yl)pyrimidine-4,6(1H,5H)-dione","Molecular Formula":"C11H18N2O3","SMILES":"CCCC(C)C1(CC)C(=O)NC(O)=NC1=O","InChI":"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","InChIKey":"WEXRUCMBJFQVBZ-UHFFFAOYSA-N","Average Mass":226.276,"Monoisotopic Mass":226.13174}
{"CAS":"317-66-8","Substance Name":"Propionyl-coenzyme A","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} propanethioate (non-preferred name)","Molecular Formula":"C24H40N7O17P3S","SMILES":"CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N","InChI":"InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1","InChIKey":"QAQREVBBADEHPA-IEXPHMLFSA-N","Average Mass":823.6,"Monoisotopic Mass":823.14143}
{"CAS":"12060-59-2","Substance Name":"Strontium titanium oxide","IUPAC Name":"Strontium trioxidotitanate(2-)","Molecular Formula":"O3SrTi","SMILES":"[Sr++].[O-][Ti]([O-])=O","InChI":"InChI=1S/3O.Sr.Ti/q;2*-1;+2;","InChIKey":"VEALVRVVWBQVSL-UHFFFAOYSA-N","Average Mass":183.48,"Monoisotopic Mass":183.8383}
{"CAS":"32066-31-2","Substance Name":"Dalbergichromene","IUPAC Name":"7-Methoxy-4-phenyl-2H-1-benzopyran-6-ol","Molecular Formula":"C16H14O3","SMILES":"COC1=C(O)C=C2C(OCC=C2C2=CC=CC=C2)=C1","InChI":"InChI=1S/C16H14O3/c1-18-16-10-15-13(9-14(16)17)12(7-8-19-15)11-5-3-2-4-6-11/h2-7,9-10,17H,8H2,1H3","InChIKey":"WZIKSEWGSSYQHA-UHFFFAOYSA-N","Average Mass":254.285,"Monoisotopic Mass":254.09429}
{"CAS":"103930-64-9","Substance Name":"Hemorphin 4","IUPAC Name":"N-{Hydroxy[(2S)-1-L-tyrosylpyrrolidin-2-yl]methylidene}-L-tryptophyl-L-threonine","Molecular Formula":"C29H35N5O7","SMILES":"[H][C@](N)(CC1=CC=C(O)C=C1)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(=O)N[C@]([H])(C(O)=O)[C@@]([H])(C)O","InChI":"InChI=1S/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)/t16-,21+,23+,24+,25+/m1/s1","InChIKey":"WEGGKZQIJMQCGR-RECQUVTISA-N","Average Mass":565.627,"Monoisotopic Mass":565.25365}
{"CAS":"13969-14-7","Substance Name":"Bicyclo[1.1.0]buta-1,3-diene","IUPAC Name":"Bicyclo[1.1.0]buta-1,3-diene","Molecular Formula":"C4H2","SMILES":"C1=C2C=C12","InChI":"InChI=1S/C4H2/c1-3-2-4(1)3/h1-2H","InChIKey":"QYGHRDRLUMAIGS-UHFFFAOYSA-N","Average Mass":50.06,"Monoisotopic Mass":50.01565}
{"CAS":"723-46-6","Substance Name":"Sulfamethoxazole","IUPAC Name":"4-Amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide","Molecular Formula":"C10H11N3O3S","SMILES":"CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1","InChI":"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)","InChIKey":"JLKIGFTWXXRPMT-UHFFFAOYSA-N","Average Mass":253.28,"Monoisotopic Mass":253.05211}
{"CAS":"185-94-4","Substance Name":"Housane","IUPAC Name":"Bicyclo[2.1.0]pentane","Molecular Formula":"C5H8","SMILES":"C1C2CCC12","InChI":"InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2","InChIKey":"MHLPKAGDPWUOOT-UHFFFAOYSA-N","Average Mass":68.119,"Monoisotopic Mass":68.0626}
{"CAS":"229-87-8","Substance Name":"Phenanthridine","IUPAC Name":"Phenanthridine","Molecular Formula":"C13H9N","SMILES":"C1=CC=C2C(=C1)C=NC1=CC=CC=C21","InChI":"InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H","InChIKey":"RDOWQLZANAYVLL-UHFFFAOYSA-N","Average Mass":179.222,"Monoisotopic Mass":179.0735}
{"CAS":"65-47-4","Substance Name":"Cytidine 5'-(tetrahydrogen triphosphate)","IUPAC Name":"Cytidine 5'-(tetrahydrogen triphosphate)","Molecular Formula":"C9H16N3O14P3","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","InChIKey":"PCDQPRRSZKQHHS-XVFCMESISA-N","Average Mass":483.155,"Monoisotopic Mass":482.98451}
{"CAS":"9000-25-3","Substance Name":"Gamboge resin"}
{"CAS":"139-42-4","Substance Name":"Cerium oxalate (Ce2(C2O4)3)","IUPAC Name":"Bis[ethanedioato(2-)-kappa~2~O~1~,O~2~][mu-ethanedioato(2-)-1kappa~2~O~1~,O'~2~:2kappa~2~O~2~,O'~1~]dicerium","Molecular Formula":"C6Ce2O12","SMILES":"[Ce+3].[Ce+3].[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O","InChI":"InChI=1S/3C2H2O4.2Ce/c3*3-1(4)2(5)6;;/h3*(H,3,4)(H,5,6);;/q;;;2*+3/p-6","InChIKey":"ZMZNLKYXLARXFY-UHFFFAOYSA-H","Average Mass":544.286,"Monoisotopic Mass":543.74986}
{"CAS":"20279-06-5","Substance Name":"Decanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-9-methyl-","IUPAC Name":"N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide","Molecular Formula":"C19H31NO3","SMILES":"COC1=C(O)C=CC(CNC(=O)CCCCCCCC(C)C)=C1","InChI":"InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22)","InChIKey":"AKDLSISGGARWFP-UHFFFAOYSA-N","Average Mass":321.461,"Monoisotopic Mass":321.23039}
{"CAS":"7647-15-6","Substance Name":"Sodium bromide","IUPAC Name":"Sodium bromide","Molecular Formula":"BrNa","SMILES":"[Na+].[Br-]","InChI":"InChI=1S/BrH.Na/h1H;/q;+1/p-1","InChIKey":"JHJLBTNAGRQEKS-UHFFFAOYSA-M","Average Mass":102.894,"Monoisotopic Mass":101.90811}
{"CAS":"273-53-0","Substance Name":"Benzoxazole","IUPAC Name":"1,3-Benzoxazole","Molecular Formula":"C7H5NO","SMILES":"O1C=NC2=CC=CC=C12","InChI":"InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","InChIKey":"BCMCBBGGLRIHSE-UHFFFAOYSA-N","Average Mass":119.123,"Monoisotopic Mass":119.03711}
{"CAS":"117-52-2","Substance Name":"Coumafuryl","IUPAC Name":"3-[1-(Furan-2-yl)-3-oxobutyl]-4-hydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C17H14O5","SMILES":"CC(=O)CC(C1=CC=CO1)C1=C(O)C2=C(OC1=O)C=CC=C2","InChI":"InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3","InChIKey":"JFIXKFSJCQNGEK-UHFFFAOYSA-N","Average Mass":298.294,"Monoisotopic Mass":298.08412}
{"CAS":"467-85-6","Substance Name":"Normethadone","IUPAC Name":"6-(Dimethylamino)-4,4-diphenylhexan-3-one","Molecular Formula":"C20H25NO","SMILES":"CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3","InChIKey":"WCJFBSYALHQBSK-UHFFFAOYSA-N","Average Mass":295.426,"Monoisotopic Mass":295.19361}
{"CAS":"864821-90-9","Substance Name":"Eluxadoline","IUPAC Name":"5-({(4-Carbamoyl-2,6-dimethyl-L-phenylalanyl)[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-methoxybenzoic acid","Molecular Formula":"C32H35N5O5","SMILES":"COC1=C(C=C(CN([C@@H](C)C2=NC=C(N2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1)C(O)=O","InChI":"InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1","InChIKey":"QFNHIDANIVGXPE-FNZWTVRRSA-N","Average Mass":569.662,"Monoisotopic Mass":569.26382}
{"CAS":"90-13-1","Substance Name":"1-Chloronaphthalene","IUPAC Name":"1-Chloronaphthalene","Molecular Formula":"C10H7Cl","SMILES":"ClC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H","InChIKey":"JTPNRXUCIXHOKM-UHFFFAOYSA-N","Average Mass":162.62,"Monoisotopic Mass":162.02363}
{"CAS":"585-09-1","Substance Name":"Dipotassium 2-hydroxybutanedioate","IUPAC Name":"Dipotassium 2-hydroxybutanedioate","Molecular Formula":"C4H4K2O5","SMILES":"[K+].[K+].OC(CC([O-])=O)C([O-])=O","InChI":"InChI=1/C4H6O5.2K/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2","InChIKey":"SVICABYXKQIXBM-UHFFFAOYSA-L","Average Mass":210.268,"Monoisotopic Mass":209.93329}
{"CAS":"364732-88-7","Substance Name":"(R)-Phanephos","Molecular Formula":"C40H34P2","SMILES":"C1CC2=CC=C(CCC3=CC=C1C=C3P(C1=CC=CC=C1)C1=CC=CC=C1)C=C2P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C40H34P2/c1-5-13-35(14-6-1)41(36-15-7-2-8-16-36)39-29-31-21-25-33(39)27-23-32-22-26-34(28-24-31)40(30-32)42(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-22,25-26,29-30H,23-24,27-28H2","InChIKey":"GYZZZILPVUYAFJ-UHFFFAOYSA-N","Average Mass":576.66,"Monoisotopic Mass":576.21357}
{"CAS":"51-41-2","Substance Name":"Norepinephrine","IUPAC Name":"4-[(1R)-2-Amino-1-hydroxyethyl]benzene-1,2-diol","Molecular Formula":"C8H11NO3","SMILES":"NC[C@H](O)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1","InChIKey":"SFLSHLFXELFNJZ-QMMMGPOBSA-N","Average Mass":169.18,"Monoisotopic Mass":169.07389}
{"CAS":"102841-42-9","Substance Name":"Mulberroside A","Molecular Formula":"C26H32O14","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C(\\C=C\\C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1","InChIKey":"HPSWAEGGWLOOKT-VUNDNAJOSA-N","Average Mass":568.528,"Monoisotopic Mass":568.17921}
{"CAS":"921-60-8","Substance Name":"L-​Glucose","IUPAC Name":"L-Glucose","Molecular Formula":"C6H12O6","SMILES":"OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1","InChIKey":"GZCGUPFRVQAUEE-VANKVMQKSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"9002-89-5","Substance Name":"Polyvinyl alcohol","Molecular Formula":"(C2H4O)n","SMILES":"OC(-*)C-* |$;;star_e;;star_e$,lp:0:2,Sg:n:3,1,4,0,2::ht|"}
{"CAS":"50-22-6","Substance Name":"Corticosterone","IUPAC Name":"11,21-Dihydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O4","SMILES":"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO","InChI":"InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1","InChIKey":"OMFXVFTZEKFJBZ-HJTSIMOOSA-N","Average Mass":346.467,"Monoisotopic Mass":346.21441}
{"CAS":"533-75-5","Substance Name":"Tropolone","IUPAC Name":"2-Hydroxycyclohepta-2,4,6-trien-1-one","Molecular Formula":"C7H6O2","SMILES":"OC1=CC=CC=CC1=O","InChI":"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)","InChIKey":"MDYOLVRUBBJPFM-UHFFFAOYSA-N","Average Mass":122.123,"Monoisotopic Mass":122.03678}
{"CAS":"621-42-1","Substance Name":"3-Acetamidophenol","IUPAC Name":"N-(3-Hydroxyphenyl)acetamide","Molecular Formula":"C8H9NO2","SMILES":"CC(=O)NC1=CC=CC(O)=C1","InChI":"InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)","InChIKey":"QLNWXBAGRTUKKI-UHFFFAOYSA-N","Average Mass":151.165,"Monoisotopic Mass":151.06333}
{"CAS":"40957-90-2","Substance Name":"Tabtoxin","IUPAC Name":"N-{(2S)-2-Amino-4-[(3S)-3-hydroxy-2-oxoazetidin-3-yl]butanoyl}-L-threonine","Molecular Formula":"C11H19N3O6","SMILES":"C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(O)=O","InChI":"InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7+,11+/m1/s1","InChIKey":"BFSBNVPBVGFFCF-WDOVLDDZSA-N","Average Mass":289.288,"Monoisotopic Mass":289.12739}
{"CAS":"1391487-99-2","Substance Name":"(2-(4-Bromo-2,5-dimethoxyphenyl)ethyl)((2-fluorophenyl)methyl)amine","Molecular Formula":"C17H19BrFNO2","SMILES":"COC1=CC(CCNCC2=CC=CC=C2F)=C(OC)C=C1Br","InChI":"InChI=1S/C17H19BrFNO2/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-15(13)19/h3-6,9-10,20H,7-8,11H2,1-2H3","InChIKey":"ATMBBMXJNIJRST-UHFFFAOYSA-N","Average Mass":368.246,"Monoisotopic Mass":367.05832}
{"CAS":"100768-08-9","Substance Name":"Lysergic acid methylisopropylamide","Molecular Formula":"C20H25N3O","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N(C)C(C)C","InChI":"InChI=1S/C20H25N3O/c1-12(2)23(4)20(24)14-8-16-15-6-5-7-17-19(15)13(10-21-17)9-18(16)22(3)11-14/h5-8,10,12,14,18,21H,9,11H2,1-4H3/t14-,18-/m1/s1","InChIKey":"ROICYBLUWUMJFF-RDTXWAMCSA-N","Average Mass":323.44,"Monoisotopic Mass":323.19976}
{"CAS":"78-84-2","Substance Name":"2-Methylpropanal","IUPAC Name":"2-Methylpropanal","Molecular Formula":"C4H8O","SMILES":"CC(C)C=O","InChI":"InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3","InChIKey":"AMIMRNSIRUDHCM-UHFFFAOYSA-N","Average Mass":72.107,"Monoisotopic Mass":72.05751}
{"CAS":"124-18-5","Substance Name":"Decane","IUPAC Name":"Decane","Molecular Formula":"C10H22","SMILES":"CCCCCCCCCC","InChI":"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChIKey":"DIOQZVSQGTUSAI-UHFFFAOYSA-N","Average Mass":142.286,"Monoisotopic Mass":142.17215}
{"CAS":"1962-83-0","Substance Name":"Allysine","IUPAC Name":"6-Oxonorleucine","Molecular Formula":"C6H11NO3","SMILES":"NC(CCCC=O)C(O)=O","InChI":"InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)","InChIKey":"GFXYTQPNNXGICT-UHFFFAOYSA-N","Average Mass":145.158,"Monoisotopic Mass":145.07389}
{"CAS":"5415-44-1","Substance Name":"1,3,7-Trimethyluric acid","IUPAC Name":"1,3,7-Trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione","Molecular Formula":"C8H10N4O3","SMILES":"CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)","InChIKey":"BYXCFUMGEBZDDI-UHFFFAOYSA-N","Average Mass":210.193,"Monoisotopic Mass":210.07529}
{"CAS":"477-32-7","Substance Name":"3,4,5-Trihydroxy-2,2-dimethyl-6-chromanacrylic acid delta-lactone 4-acetate 3-(2-methylbutyrate)","Molecular Formula":"C21H24O7","SMILES":"CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1","InChI":"InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1","InChIKey":"GVBNSPFBYXGREE-CXWAGAITSA-N","Average Mass":388.416,"Monoisotopic Mass":388.1522}
{"CAS":"32954-58-8","Substance Name":"Ipomeanol","IUPAC Name":"1-(Furan-3-yl)-4-hydroxypentan-1-one","Molecular Formula":"C9H12O3","SMILES":"CC(O)CCC(=O)C1=COC=C1","InChI":"InChI=1/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3","InChIKey":"RJYQLMILDVERHH-UHFFFAOYSA-N","Average Mass":168.192,"Monoisotopic Mass":168.07864}
{"CAS":"50-35-1","Substance Name":"Thalidomide","IUPAC Name":"2-(2,6-Dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C13H10N2O4","SMILES":"O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12","InChI":"InChI=1/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)","InChIKey":"UEJJHQNACJXSKW-UHFFFAOYSA-N","Average Mass":258.233,"Monoisotopic Mass":258.06406}
{"CAS":"12032-74-5","Substance Name":"Manganese(II) titanate","IUPAC Name":"Manganese(2+) titanium(4+) oxide (1/1/3)","Molecular Formula":"MnO3Ti","SMILES":"[O--].[O--].[O--].[Ti+4].[Mn++]","InChI":"InChI=1S/Mn.3O.Ti/q+2;3*-2;+4","InChIKey":"IXZOTKANSDQAHZ-UHFFFAOYSA-N","Average Mass":150.802,"Monoisotopic Mass":150.87073}
{"CAS":"251918-68-0","Substance Name":"Dimethanospiro[2.2]octaplane","Molecular Formula":"C23H24","SMILES":"C1C2C3CC4C5CC6C7CC8C1C61C25C11C25C3CC8C12C7CC45","InChI":"InChI=1/C23H24/c1-7-11-3-15-9-2-10-17-5-13-8(1)14-6-18(10)22-16(9)4-12(7)20(14,22)23(22)19(11,13)21(15,17)23/h7-18H,1-6H2","InChIKey":"LMDPKFRIIOUORN-UHFFFAOYNA-N","Average Mass":300.445,"Monoisotopic Mass":300.1878}
{"CAS":"1187303-47-4","Substance Name":"Spiropreussione B","Molecular Formula":"C29H16O6","SMILES":"OC1=C2C(=O)C=CC3=C2C(C=C1)=C1C(=C3)C2(O)C=CC(=O)C2C11OC2=CC=CC3=C2C(O1)=CC=C3","InChI":"InChI=1/C29H16O6/c30-18-9-7-15-13-17-26(16-8-10-19(31)25(18)23(15)16)29(27-20(32)11-12-28(17,27)33)34-21-5-1-3-14-4-2-6-22(35-29)24(14)21/h1-13,27,31,33H","InChIKey":"FILDGUAQQYKJCM-UHFFFAOYNA-N","Average Mass":460.441,"Monoisotopic Mass":460.09469}
{"CAS":"629-94-7","Substance Name":"Heneicosane","IUPAC Name":"Henicosane","Molecular Formula":"C21H44","SMILES":"CCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3","InChIKey":"FNAZRRHPUDJQCJ-UHFFFAOYSA-N","Average Mass":296.583,"Monoisotopic Mass":296.3443}
{"CAS":"740873-06-7","Substance Name":"Naluzotan","IUPAC Name":"N-[3-(4-{4-[(Cyclohexylmethanesulfonyl)amino]butyl}piperazin-1-yl)phenyl]acetamide","Molecular Formula":"C23H38N4O3S","SMILES":"CC(=O)NC1=CC(=CC=C1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1","InChI":"InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)","InChIKey":"SPWZXWDPAWDKQE-UHFFFAOYSA-N","Average Mass":450.64,"Monoisotopic Mass":450.26646}
{"CAS":"NOCAS_860158","Substance Name":"4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one","IUPAC Name":"4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one","Molecular Formula":"C14H12O3","SMILES":"COC1=CC(=O)OC(C=CC2=CC=CC=C2)=C1","InChI":"InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3","InChIKey":"DKKJNZYHGRUXBS-UHFFFAOYSA-N","Average Mass":228.247,"Monoisotopic Mass":228.07864}
{"CAS":"467-08-3","Substance Name":"alpha-Chlorocodide","IUPAC Name":"6beta-Chloro-3-methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan","Molecular Formula":"C18H20ClNO2","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@]2([H])Cl","InChI":"InChI=1S/C18H20ClNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3-6,11-13,17H,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1","InChIKey":"CVLHOXTTXWEUCL-KEMUOJQUSA-N","Average Mass":317.81,"Monoisotopic Mass":317.11826}
{"CAS":"96346-61-1","Substance Name":"Onapristone","IUPAC Name":"(1S,3aS,3bS,10R,11aR)-10-[4-(Dimethylamino)phenyl]-1-hydroxy-1-(3-hydroxypropyl)-11a-methyl-1,2,3,3a,3b,4,5,8,9,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C29H39NO3","SMILES":"CN(C)C1=CC=C(C=C1)[C@H]1C[C@]2(C)[C@@H](CC[C@]2(O)CCCO)[C@@H]2CCC3=CC(=O)CCC3=C12","InChI":"InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1","InChIKey":"IEXUMDBQLIVNHZ-YOUGDJEHSA-N","Average Mass":449.635,"Monoisotopic Mass":449.29299}
{"CAS":"9014-63-5","Substance Name":"Xylan"}
{"CAS":"71653-63-9","Substance Name":"Riodipine","IUPAC Name":"Dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C18H19F2NO5","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=C(OC(F)F)C=CC=C1)C(=O)OC","InChI":"InChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-7-5-6-8-12(11)26-18(19)20/h5-8,15,18,21H,1-4H3","InChIKey":"AZVFIZVKGSPGPK-UHFFFAOYSA-N","Average Mass":367.349,"Monoisotopic Mass":367.12313}
{"CAS":"107-21-1","Substance Name":"Ethylene glycol","IUPAC Name":"Ethane-1,2-diol","Molecular Formula":"C2H6O2","SMILES":"OCCO","InChI":"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChIKey":"LYCAIKOWRPUZTN-UHFFFAOYSA-N","Average Mass":62.068,"Monoisotopic Mass":62.03678}
{"CAS":"684-16-2","Substance Name":"Hexafluoroacetone","IUPAC Name":"Hexafluoropropan-2-one","Molecular Formula":"C3F6O","SMILES":"FC(F)(F)C(=O)C(F)(F)F","InChI":"InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9","InChIKey":"VBZWSGALLODQNC-UHFFFAOYSA-N","Average Mass":166.022,"Monoisotopic Mass":165.98533}
{"CAS":"138529-46-1","Substance Name":"Biotin PEG2 amine","Molecular Formula":"C16H30N4O4S","SMILES":"NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12","InChI":"InChI=1S/C16H30N4O4S/c17-5-7-23-9-10-24-8-6-18-14(21)4-2-1-3-13-15-12(11-25-13)19-16(22)20-15/h12-13,15H,1-11,17H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1","InChIKey":"LWISPDYGRSGXME-YDHLFZDLSA-N","Average Mass":374.5,"Monoisotopic Mass":374.19878}
{"CAS":"26853-31-6","Substance Name":"1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine","Molecular Formula":"C42H82NO8P","SMILES":"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC","InChI":"InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1","InChIKey":"WTJKGGKOPKCXLL-VYOBOKEXSA-N","Average Mass":760.091,"Monoisotopic Mass":759.57781}
{"CAS":"147025-53-4","Substance Name":"Talsaclidine","IUPAC Name":"(3R)-3-[(Prop-2-yn-1-yl)oxy]-1-azabicyclo[2.2.2]octane","Molecular Formula":"C10H15NO","SMILES":"[H]C12CCN(CC1)C[C@@H]2OCC#C","InChI":"InChI=1S/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2/t10-/m0/s1","InChIKey":"XVFJONKUSLSKSW-JTQLQIEISA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"521-10-8","Substance Name":"Methandriol","IUPAC Name":"17alpha-Methylandrost-5-ene-3beta,17beta-diol","Molecular Formula":"C20H32O2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1","InChIKey":"WRWBCPJQPDHXTJ-DTMQFJJTSA-N","Average Mass":304.474,"Monoisotopic Mass":304.24023}
{"CAS":"12069-69-1","Substance Name":"Copper(II) carbonate basic","IUPAC Name":"Copper(2+) carbonate hydroxide (2/1/2)","Molecular Formula":"CH2Cu2O5","SMILES":"O[Cu]OC(=O)O[Cu]O","InChI":"InChI=1S/CH2O3.2Cu.2H2O/c2-1(3)4;;;;/h(H2,2,3,4);;;2*1H2/q;2*+2;;/p-4","InChIKey":"ZMMDPCMYTCRWFF-UHFFFAOYSA-J","Average Mass":221.114,"Monoisotopic Mass":219.84942}
{"CAS":"104054-27-5","Substance Name":"Atipamezole","IUPAC Name":"5-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole","Molecular Formula":"C14H16N2","SMILES":"CCC1(CC2=C(C1)C=CC=C2)C1=CN=CN1","InChI":"InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)","InChIKey":"HSWPZIDYAHLZDD-UHFFFAOYSA-N","Average Mass":212.296,"Monoisotopic Mass":212.13135}
{"CAS":"53993-67-2","Substance Name":"(+)-N-Ethyl-alpha-methyl-m-((trifluoromethyl)thio)phenethylamine","IUPAC Name":"N-Ethyl-1-{3-[(trifluoromethyl)sulfanyl]phenyl}propan-2-amine","Molecular Formula":"C12H16F3NS","SMILES":"CCNC(C)CC1=CC(SC(F)(F)F)=CC=C1","InChI":"InChI=1/C12H16F3NS/c1-3-16-9(2)7-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3","InChIKey":"HNONSDNCRNUTCT-UHFFFAOYSA-N","Average Mass":263.32,"Monoisotopic Mass":263.09555}
{"CAS":"20290-10-2","Substance Name":"Morphine 6-glucuronide","IUPAC Name":"3-Hydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C23H27NO9","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C35","InChI":"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1","InChIKey":"GNJCUHZOSOYIEC-GAROZEBRSA-N","Average Mass":461.467,"Monoisotopic Mass":461.16858}
{"CAS":"5593-70-4","Substance Name":"Titanium(IV) n-butoxide","IUPAC Name":"Titanium(4+) tetrabutan-1-olate","Molecular Formula":"C16H36O4Ti","SMILES":"[Ti+4].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-]","InChI":"InChI=1S/4C4H9O.Ti/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4","InChIKey":"YHWCPXVTRSHPNY-UHFFFAOYSA-N","Average Mass":340.327,"Monoisotopic Mass":340.2093}
{"CAS":"1400742-16-6","Substance Name":"5F-CUMYL-PINACA","Molecular Formula":"C22H26FN3O","SMILES":"CC(C)(NC(=O)C1=NN(CCCCCF)C2=C1C=CC=C2)C1=CC=CC=C1","InChI":"InChI=1S/C22H26FN3O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,15-16H2,1-2H3,(H,24,27)","InChIKey":"XSHGVIPHMOTDCS-UHFFFAOYSA-N","Average Mass":367.468,"Monoisotopic Mass":367.20599}
{"CAS":"92557-81-8","Substance Name":"6-Carboxyfluorescein succinimidyl ester","IUPAC Name":"1-[(3',6'-Dihydroxy-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthene]-6-carbonyl)oxy]pyrrolidine-2,5-dione","Molecular Formula":"C25H15NO9","SMILES":"OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=CC=C(C=C23)C(=O)ON2C(=O)CCC2=O)=C1","InChI":"InChI=1S/C25H15NO9/c27-13-2-5-16-19(10-13)33-20-11-14(28)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-6,9-11,27-28H,7-8H2","InChIKey":"VDABVNMGKGUPEY-UHFFFAOYSA-N","Average Mass":473.393,"Monoisotopic Mass":473.07468}
{"CAS":"7789-04-0","Substance Name":"Phosphoric acid, chromium(3+) salt (1:1)","IUPAC Name":"Chromium(3+) phosphate","Molecular Formula":"CrO4P","SMILES":"[Cr+3].[O-]P([O-])([O-])=O","InChI":"InChI=1S/Cr.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3","InChIKey":"IKZBVTPSNGOVRJ-UHFFFAOYSA-K","Average Mass":146.966,"Monoisotopic Mass":146.89393}
{"CAS":"58-25-3","Substance Name":"Chlordiazepoxide","IUPAC Name":"7-Chloro-N-methyl-4-oxo-5-phenyl-3H-1,4lambda~5~-benzodiazepin-2-amine","Molecular Formula":"C16H14ClN3O","SMILES":"CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=N(=O)C1","InChI":"InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)","InChIKey":"ANTSCNMPPGJYLG-UHFFFAOYSA-N","Average Mass":299.76,"Monoisotopic Mass":299.08254}
{"CAS":"60232-85-1","Substance Name":"1-(1-Phenylcyclohexyl)-4-hydroxypiperidine","IUPAC Name":"1-(1-Phenylcyclohexyl)piperidin-4-ol","Molecular Formula":"C17H25NO","SMILES":"OC1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H25NO/c19-16-9-13-18(14-10-16)17(11-5-2-6-12-17)15-7-3-1-4-8-15/h1,3-4,7-8,16,19H,2,5-6,9-14H2","InChIKey":"SLUMSLWGPLFKGY-UHFFFAOYSA-N","Average Mass":259.393,"Monoisotopic Mass":259.19361}
{"CAS":"102993-22-6","Substance Name":"(+/-)-Niguldipine","IUPAC Name":"3-(4,4-Diphenylpiperidin-1-yl)propyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C36H39N3O6","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3","InChIKey":"SVJMLYUFVDMUHP-UHFFFAOYSA-N","Average Mass":609.723,"Monoisotopic Mass":609.28389}
{"CAS":"NOCAS_1045144","Substance Name":"Californium(III) polyborate"}
{"CAS":"2311-14-0","Substance Name":"1,1,1-Tribromoethane","IUPAC Name":"1,1,1-Tribromoethane","Molecular Formula":"C2H3Br3","SMILES":"CC(Br)(Br)Br","InChI":"InChI=1S/C2H3Br3/c1-2(3,4)5/h1H3","InChIKey":"ZDUOUNIIAGIPSD-UHFFFAOYSA-N","Average Mass":266.758,"Monoisotopic Mass":263.77849}
{"CAS":"1620330-72-4","Substance Name":"Cimlanod","IUPAC Name":"N-Hydroxy-5-methylfuran-2-sulfonamide","Molecular Formula":"C5H7NO4S","SMILES":"CC1=CC=C(O1)S(=O)(=O)NO","InChI":"InChI=1S/C5H7NO4S/c1-4-2-3-5(10-4)11(8,9)6-7/h2-3,6-7H,1H3","InChIKey":"LIXKIXWSKOENAB-UHFFFAOYSA-N","Average Mass":177.17,"Monoisotopic Mass":177.00958}
{"CAS":"495-91-0","Substance Name":"(Z,Z)-1-(5-(1,3-Benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine","Molecular Formula":"C17H19NO3","SMILES":"O=C(\\C=C/C=C\\C1=CC=C2OCOC2=C1)N1CCCCC1","InChI":"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3-","InChIKey":"MXXWOMGUGJBKIW-PORYWJCVSA-N","Average Mass":285.343,"Monoisotopic Mass":285.13649}
{"CAS":"883-40-9","Substance Name":"Diazodiphenylmethane","IUPAC Name":"1,1'-(Diazomethylene)dibenzene","Molecular Formula":"C13H10N2","SMILES":"[N-]=[N+]=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H10N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","InChIKey":"ITLHXEGAYQFOHJ-UHFFFAOYSA-N","Average Mass":194.237,"Monoisotopic Mass":194.0844}
{"CAS":"2485-71-4","Substance Name":"13-Methyltetradecanoic acid","IUPAC Name":"13-Methyltetradecanoic acid","Molecular Formula":"C15H30O2","SMILES":"CC(C)CCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)","InChIKey":"ZOCYQVNGROEVLU-UHFFFAOYSA-N","Average Mass":242.403,"Monoisotopic Mass":242.22458}
{"CAS":"3173-18-0","Substance Name":"Ethanedioic acid, beryllium salt (1:1)","IUPAC Name":"Beryllium ethanedioate","Molecular Formula":"C2BeO4","SMILES":"[Be++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Be/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"XQZGLPVUHKSNBQ-UHFFFAOYSA-L","Average Mass":97.03,"Monoisotopic Mass":96.99184}
{"CAS":"60628-96-8","Substance Name":"Bifonazole","IUPAC Name":"1-[([1,1'-Biphenyl]-4-yl)(phenyl)methyl]-1H-imidazole","Molecular Formula":"C22H18N2","SMILES":"C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H","InChIKey":"OCAPBUJLXMYKEJ-UHFFFAOYSA-N","Average Mass":310.4,"Monoisotopic Mass":310.147}
{"CAS":"108785-69-9","Substance Name":"Lorpiprazole","IUPAC Name":"3-(2-{4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-5,5a,6,7,8,8a-hexahydrocyclopenta[3,4]pyrrolo[2,1-c][1,2,4]triazole","Molecular Formula":"C21H26F3N5","SMILES":"FC(F)(F)C1=CC(=CC=C1)N1CCN(CCC2=NN=C3C4CCCC4CN23)CC1","InChI":"InChI=1/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2","InChIKey":"BNRMWKUVWLKDQJ-UHFFFAOYSA-N","Average Mass":405.469,"Monoisotopic Mass":405.21403}
{"CAS":"1143-70-0","Substance Name":"Urolithin A","IUPAC Name":"3,8-Dihydroxy-6H-dibenzo[b,d]pyran-6-one","Molecular Formula":"C13H8O4","SMILES":"OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2","InChI":"InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H","InChIKey":"RIUPLDUFZCXCHM-UHFFFAOYSA-N","Average Mass":228.203,"Monoisotopic Mass":228.04226}
{"CAS":"13427-42-4","Substance Name":"Carbonic acid lead salt (1:x)"}
{"CAS":"3964-18-9","Substance Name":"Butane, 2,3-dimethyl-2,3-dinitro-","IUPAC Name":"2,3-Dimethyl-2,3-dinitrobutane","Molecular Formula":"C6H12N2O4","SMILES":"CC(C)([N+]([O-])=O)C(C)(C)[N+]([O-])=O","InChI":"InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3","InChIKey":"DWCLXOREGBLXTD-UHFFFAOYSA-N","Average Mass":176.172,"Monoisotopic Mass":176.07971}
{"CAS":"552-59-0","Substance Name":"Prunetin","IUPAC Name":"5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","InChIKey":"KQMVAGISDHMXJJ-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"7790-30-9","Substance Name":"Thallium iodide","IUPAC Name":"Thallium(1+) iodide","Molecular Formula":"H2ITl","SMILES":"I[Tl]","InChI":"InChI=1S/HI.Tl/h1H;/q;+1/p-1","InChIKey":"CMJCEVKJYRZMIA-UHFFFAOYSA-M","Average Mass":333.3,"Monoisotopic Mass":333.89455}
{"CAS":"108-94-1","Substance Name":"Cyclohexanone","IUPAC Name":"Cyclohexanone","Molecular Formula":"C6H10O","SMILES":"O=C1CCCCC1","InChI":"InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2","InChIKey":"JHIVVAPYMSGYDF-UHFFFAOYSA-N","Average Mass":98.145,"Monoisotopic Mass":98.07317}
{"CAS":"842-07-9","Substance Name":"C.I. Solvent Yellow 14","IUPAC Name":"1-(Phenyldiazenyl)naphthalen-2-ol","Molecular Formula":"C16H12N2O","SMILES":"OC1=CC=C2C=CC=CC2=C1N=NC1=CC=CC=C1","InChI":"InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H","InChIKey":"MRQIXHXHHPWVIL-UHFFFAOYSA-N","Average Mass":248.285,"Monoisotopic Mass":248.09496}
{"CAS":"1122-62-9","Substance Name":"1-(2-Pyridyl)-1-ethanone","IUPAC Name":"1-(Pyridin-2-yl)ethan-1-one","Molecular Formula":"C7H7NO","SMILES":"CC(=O)C1=CC=CC=N1","InChI":"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","InChIKey":"AJKVQEKCUACUMD-UHFFFAOYSA-N","Average Mass":121.139,"Monoisotopic Mass":121.05276}
{"CAS":"394730-60-0","Substance Name":"N-(4-Amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-{N-[(tert-butylamino)(hydroxy)methylidene]-3-methylvalyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboximidic acid","IUPAC Name":"(1R,2S,5S)-N-(4-Amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-{N-[(tert-butylamino)(hydroxy)methylidene]-3-methyl-L-valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboximidic acid","Molecular Formula":"C27H45N5O5","SMILES":"[H]C(CC1CCC1)(N=C(O)[C@@]1([H])N(C[C@@]2([H])[C@]1([H])C2(C)C)C(=O)[C@@]([H])(N=C(O)NC(C)(C)C)C(C)(C)C)C(=O)C(N)=O","InChI":"InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1","InChIKey":"LHHCSNFAOIFYRV-DOVBMPENSA-N","Average Mass":519.687,"Monoisotopic Mass":519.34207}
{"CAS":"62-53-3","Substance Name":"Aniline","IUPAC Name":"Aniline","Molecular Formula":"C6H7N","SMILES":"NC1=CC=CC=C1","InChI":"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChIKey":"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","Average Mass":93.129,"Monoisotopic Mass":93.05785}
{"CAS":"86672-58-4","Substance Name":"6-Methyl-2-(4-methylanilino)-4H-3,1-benzoxazin-4-one","IUPAC Name":"6-Methyl-2-(4-methylanilino)-4H-3,1-benzoxazin-4-one","Molecular Formula":"C16H14N2O2","SMILES":"CC1=CC=C(NC2=NC3=C(C=C(C)C=C3)C(=O)O2)C=C1","InChI":"InChI=1S/C16H14N2O2/c1-10-3-6-12(7-4-10)17-16-18-14-8-5-11(2)9-13(14)15(19)20-16/h3-9H,1-2H3,(H,17,18)","InChIKey":"GFWNGVKCDGYFKG-UHFFFAOYSA-N","Average Mass":266.3,"Monoisotopic Mass":266.10553}
{"CAS":"80755-51-7","Substance Name":"Bunazosin","IUPAC Name":"1-[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one","Molecular Formula":"C19H27N5O3","SMILES":"CCCC(=O)N1CCCN(CC1)C1=NC2=CC(OC)=C(OC)C=C2C(N)=N1","InChI":"InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)","InChIKey":"RHLJLALHBZGAFM-UHFFFAOYSA-N","Average Mass":373.457,"Monoisotopic Mass":373.21139}
{"CAS":"NOCAS_1046002","Substance Name":"Agelasine"}
{"CAS":"2490-97-3","Substance Name":"N2-Acetyl-L-glutamine","IUPAC Name":"N~2~-Acetyl-L-glutamine","Molecular Formula":"C7H12N2O4","SMILES":"CC(=O)N[C@@H](CCC(N)=O)C(O)=O","InChI":"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1","InChIKey":"KSMRODHGGIIXDV-YFKPBYRVSA-N","Average Mass":188.183,"Monoisotopic Mass":188.07971}
{"CAS":"26993-30-6","Substance Name":"Sphingosine 1-phosphate","IUPAC Name":"(2S,3R,4E)-2-Amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate","Molecular Formula":"C18H38NO5P","SMILES":"CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(O)=O","InChI":"InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1","InChIKey":"DUYSYHSSBDVJSM-KRWOKUGFSA-N","Average Mass":379.478,"Monoisotopic Mass":379.24876}
{"CAS":"51779-32-9","Substance Name":"Di-tert-butyl Iminodicarboxylate","IUPAC Name":"Di-tert-butyl 2-imidodicarbonate","Molecular Formula":"C10H19NO4","SMILES":"CC(C)(C)OC(=O)NC(=O)OC(C)(C)C","InChI":"InChI=1S/C10H19NO4/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6/h1-6H3,(H,11,12,13)","InChIKey":"XCAQIUOFDMREBA-UHFFFAOYSA-N","Average Mass":217.265,"Monoisotopic Mass":217.13141}
{"CAS":"1101854-58-3","Substance Name":"4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate","IUPAC Name":"4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate","Molecular Formula":"C27H24N2O9","SMILES":"OC(C1CCN(CC1)C(=O)OC1=CC=C(C=C1)[N+]([O-])=O)(C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2","InChIKey":"SEGYOKHGGFKMCX-UHFFFAOYSA-N","Average Mass":520.494,"Monoisotopic Mass":520.14818}
{"CAS":"57072-36-3","Substance Name":"Nucleoside Q","IUPAC Name":"2-Amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one","Molecular Formula":"C17H23N5O7","SMILES":"NC1=NC(=O)C2=C(N1)N(C=C2CN[C@H]1C=C[C@H](O)[C@@H]1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1","InChIKey":"QQXQGKSPIMGUIZ-AEZJAUAXSA-N","Average Mass":409.399,"Monoisotopic Mass":409.15975}
{"CAS":"62-67-9","Substance Name":"Nalorphine","IUPAC Name":"17-(Prop-2-en-1-yl)-5alpha-7,8-didehydro-4,5-epoxymorphinan-3,6alpha-diol","Molecular Formula":"C19H21NO3","SMILES":"O[C@H]1C=C[C@H]2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3CC=C)=C(O)C=C4","InChI":"InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1","InChIKey":"UIQMVEYFGZJHCZ-SSTWWWIQSA-N","Average Mass":311.381,"Monoisotopic Mass":311.15214}
{"CAS":"10138-41-7","Substance Name":"Erbium chloride (ErCl3)","IUPAC Name":"Erbium trichloride","Molecular Formula":"Cl3Er","SMILES":"Cl[Er](Cl)Cl","InChI":"InChI=1S/3ClH.Er/h3*1H;/q;;;+3/p-3","InChIKey":"HDGGAKOVUDZYES-UHFFFAOYSA-K","Average Mass":273.61,"Monoisotopic Mass":270.83686}
{"CAS":"NOCAS_1336319","Substance Name":"5′-Deoxyadenosyl radical","Molecular Formula":"C10H12N5O3","SMILES":"[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1/C10H12N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/s2","InChIKey":"FMJPFPZKXLRBOJ-YPLCUDRINA-N","Average Mass":250.238,"Monoisotopic Mass":250.09401}
{"CAS":"7783-89-3","Substance Name":"Silver bromate","IUPAC Name":"Silver(1+) perbromate","Molecular Formula":"AgBrO4","SMILES":"[Ag+].[O-][Br](=O)(=O)=O","InChI":"InChI=1S/Ag.BrHO4/c;2-1(3,4)5/h;(H,2,3,4,5)/q+1;/p-1","InChIKey":"JXKBGDWVKKEDGU-UHFFFAOYSA-M","Average Mass":251.768,"Monoisotopic Mass":249.80309}
{"CAS":"1438492-26-2","Substance Name":"Ciraparantag","Molecular Formula":"C22H48N12O2","SMILES":"N[C@@H](CCCNC(N)=N)C(=O)NCCCN1CCN(CCCNC(=O)[C@@H](N)CCCNC(N)=N)CC1","InChI":"InChI=1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1","InChIKey":"HRDUUSCYRPOMSO-ROUUACIJSA-N","Average Mass":512.708,"Monoisotopic Mass":512.40232}
{"CAS":"156-43-4","Substance Name":"4-Ethoxyaniline","IUPAC Name":"4-Ethoxyaniline","Molecular Formula":"C8H11NO","SMILES":"CCOC1=CC=C(N)C=C1","InChI":"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","InChIKey":"IMPPGHMHELILKG-UHFFFAOYSA-N","Average Mass":137.182,"Monoisotopic Mass":137.08406}
{"CAS":"100-58-3","Substance Name":"Magnesium, bromophenyl-","IUPAC Name":"Bromido(phenyl)magnesium","Molecular Formula":"C6H5BrMg","SMILES":"Br[Mg]C1=CC=CC=C1","InChI":"InChI=1S/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1","InChIKey":"ANRQGKOBLBYXFM-UHFFFAOYSA-M","Average Mass":181.315,"Monoisotopic Mass":179.94251}
{"CAS":"295-02-3","Substance Name":"Cyclotridecane","IUPAC Name":"Cyclotridecane","Molecular Formula":"C13H26","SMILES":"C1CCCCCCCCCCCC1","InChI":"InChI=1S/C13H26/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h1-13H2","InChIKey":"UEVXKGPJXXDGCX-UHFFFAOYSA-N","Average Mass":182.351,"Monoisotopic Mass":182.20345}
{"CAS":"7148-51-8","Substance Name":"3beta-Androstenol","IUPAC Name":"5alpha-Androst-16-en-3beta-ol","Molecular Formula":"C19H30O","SMILES":"[H][C@@]12CC=C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"KRVXMNNRSSQZJP-LOVVWNRFSA-N","Average Mass":274.448,"Monoisotopic Mass":274.22967}
{"CAS":"103-73-1","Substance Name":"Benzene, ethoxy-","IUPAC Name":"Ethoxybenzene","Molecular Formula":"C8H10O","SMILES":"CCOC1=CC=CC=C1","InChI":"InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChIKey":"DLRJIFUOBPOJNS-UHFFFAOYSA-N","Average Mass":122.167,"Monoisotopic Mass":122.07317}
{"CAS":"100403-19-8","Substance Name":"Ceramide"}
{"CAS":"6008-91-9","Substance Name":"Methacryloyl-CoA","Molecular Formula":"C25H40N7O17P3S","SMILES":"CC(=C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1O[C@H](C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14?,17?,18?,19-,23-/m1/s1","InChIKey":"NPALUEYCDZWBOV-NKJCJOTRSA-N","Average Mass":835.61,"Monoisotopic Mass":835.14143}
{"CAS":"26100-51-6","Substance Name":"Propanoic acid, 2-hydroxy-, homopolymer"}
{"CAS":"1806-29-7","Substance Name":"(1,1'-Biphenyl)-2,2'-diol","IUPAC Name":"[1,1'-Biphenyl]-2,2'-diol","Molecular Formula":"C12H10O2","SMILES":"OC1=C(C=CC=C1)C1=C(O)C=CC=C1","InChI":"InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H","InChIKey":"IMHDGJOMLMDPJN-UHFFFAOYSA-N","Average Mass":186.21,"Monoisotopic Mass":186.06808}
{"CAS":"1499-46-3","Substance Name":"L-Histidine methyl ester","IUPAC Name":"Methyl L-histidinate","Molecular Formula":"C7H11N3O2","SMILES":"COC(=O)[C@@H](N)CC1=CN=CN1","InChI":"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","InChIKey":"BXRMEWOQUXOLDH-LURJTMIESA-N","Average Mass":169.184,"Monoisotopic Mass":169.08513}
{"CAS":"506-43-4","Substance Name":"(Z,Z)-9,12-Octadecadien-1-ol","IUPAC Name":"(9Z,12Z)-Octadeca-9,12-dien-1-ol","Molecular Formula":"C18H34O","SMILES":"CCCCC\\C=C/C\\C=C/CCCCCCCCO","InChI":"InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9-","InChIKey":"JXNPEDYJTDQORS-HZJYTTRNSA-N","Average Mass":266.469,"Monoisotopic Mass":266.26097}
{"CAS":"51294-16-7","Substance Name":"Perfluoromethyldecalin","SMILES":"F*.F*.FC1C(F)C(F)(F)C(F)(F)C2(F)C1C(F)(F)C(F)(F)C(F)(F)C2(F)F.FC(F)(F)* |lp:0:3,2:3,4:3,7:3,9:3,10:3,12:3,13:3,15:3,18:3,19:3,21:3,22:3,24:3,25:3,27:3,28:3,29:3,31:3,32:3,m:1:5.6,3:5.16,33:5.16.6|"}
{"CAS":"62-73-7","Substance Name":"Dichlorvos","IUPAC Name":"2,2-Dichloroethenyl dimethyl phosphate","Molecular Formula":"C4H7Cl2O4P","SMILES":"COP(=O)(OC)OC=C(Cl)Cl","InChI":"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3","InChIKey":"OEBRKCOSUFCWJD-UHFFFAOYSA-N","Average Mass":220.97,"Monoisotopic Mass":219.9459}
{"CAS":"563-63-3","Substance Name":"Silver acetate","IUPAC Name":"Silver(1+) acetate","Molecular Formula":"C2H3AgO2","SMILES":"[Ag+].CC([O-])=O","InChI":"InChI=1S/C2H4O2.Ag/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1","InChIKey":"CQLFBEKRDQMJLZ-UHFFFAOYSA-M","Average Mass":166.912,"Monoisotopic Mass":165.91839}
{"CAS":"114797-28-3","Substance Name":"Esperamicin"}
{"CAS":"752982-24-4","Substance Name":"2C-YN","IUPAC Name":"2-(4-Ethynyl-2,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C12H15NO2","SMILES":"COC1=CC(C#C)=C(OC)C=C1CCN","InChI":"InChI=1S/C12H15NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h1,7-8H,5-6,13H2,2-3H3","InChIKey":"MLJHHYIJBZVUEA-UHFFFAOYSA-N","Average Mass":205.257,"Monoisotopic Mass":205.11028}
{"CAS":"7787-53-3","Substance Name":"Beryllium iodide (BeI2)","IUPAC Name":"Beryllium diiodide","Molecular Formula":"BeI2","SMILES":"I[Be]I","InChI":"InChI=1S/Be.2HI/h;2*1H/q+2;;/p-2","InChIKey":"JUCWKFHIHJQTFR-UHFFFAOYSA-L","Average Mass":262.82112,"Monoisotopic Mass":262.82112}
{"CAS":"80-15-9","Substance Name":"Cumene hydroperoxide","IUPAC Name":"2-Phenylpropane-2-peroxol","Molecular Formula":"C9H12O2","SMILES":"CC(C)(OO)C1=CC=CC=C1","InChI":"InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3","InChIKey":"YQHLDYVWEZKEOX-UHFFFAOYSA-N","Average Mass":152.193,"Monoisotopic Mass":152.08373}
{"CAS":"8006-44-8","Substance Name":"Candelilla wax"}
{"CAS":"2528-16-7","Substance Name":"Monobenzyl phthalate","IUPAC Name":"2-[(Benzyloxy)carbonyl]benzoic acid","Molecular Formula":"C15H12O4","SMILES":"OC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1","InChI":"InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)","InChIKey":"XIKIUQUXDNHBFR-UHFFFAOYSA-N","Average Mass":256.257,"Monoisotopic Mass":256.07356}
{"CAS":"1379686-30-2","Substance Name":"SR9009","Molecular Formula":"C20H24ClN3O4S","SMILES":"CCOC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1","InChI":"InChI=1/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3","InChIKey":"MMJJNHOIVCGAAP-UHFFFAOYNA-N","Average Mass":437.94,"Monoisotopic Mass":437.11761}
{"CAS":"60676-80-4","Substance Name":"2,3-Dihydro-7-nitro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid","IUPAC Name":"7-Nitro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid","Molecular Formula":"C16H11N3O5","SMILES":"OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(=C2)[N+]([O-])=O","InChI":"InChI=1/C16H11N3O5/c20-15-14(16(21)22)18-13(9-4-2-1-3-5-9)11-8-10(19(23)24)6-7-12(11)17-15/h1-8,14H,(H,17,20)(H,21,22)","InChIKey":"JPEUYYKTUFRADV-UHFFFAOYSA-N","Average Mass":325.28,"Monoisotopic Mass":325.06987}
{"CAS":"29838-67-3","Substance Name":"Astilbin","IUPAC Name":"(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside","Molecular Formula":"C21H22O11","SMILES":"[H][C@@]1(O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1","InChIKey":"ZROGCCBNZBKLEL-MPRHSVQHSA-N","Average Mass":450.396,"Monoisotopic Mass":450.11621}
{"CAS":"10026-08-1","Substance Name":"Thorium chloride (ThCl4)","IUPAC Name":"Thorium(4+) tetrachloride","Molecular Formula":"Cl4Th","SMILES":"Cl[Th](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Th/h4*1H;/q;;;;+4/p-4","InChIKey":"WEQHQGJDZLDFID-UHFFFAOYSA-J","Average Mass":373.84,"Monoisotopic Mass":371.91347}
{"CAS":"25953-19-9","Substance Name":"Cefazolin","IUPAC Name":"(6R,7R)-3-{[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C14H14N8O4S3","SMILES":"[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O","InChI":"InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1","InChIKey":"MLYYVTUWGNIJIB-BXKDBHETSA-N","Average Mass":454.5,"Monoisotopic Mass":454.03001}
{"CAS":"1317-36-8","Substance Name":"Lead monoxide","Molecular Formula":"OPb","SMILES":"[O--].[Pb++]","InChI":"InChI=1S/O.Pb/q-2;+2","InChIKey":"HTUMBQDCCIXGCV-UHFFFAOYSA-N","Average Mass":223.2,"Monoisotopic Mass":223.97157}
{"CAS":"4008-48-4","Substance Name":"Nitroxoline","IUPAC Name":"5-Nitroquinolin-8-ol","Molecular Formula":"C9H6N2O3","SMILES":"OC1=CC=C(C2=C1N=CC=C2)[N+]([O-])=O","InChI":"InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H","InChIKey":"RJIWZDNTCBHXAL-UHFFFAOYSA-N","Average Mass":190.158,"Monoisotopic Mass":190.03784}
{"CAS":"16915-78-9","Substance Name":"Bolenol","Molecular Formula":"C20H32O","SMILES":"[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCCC3=CC[C@@]21[H]","InChI":"InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h8,15-18,21H,3-7,9-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"VGXLQFPZGUQVQW-XGXHKTLJSA-N","Average Mass":288.475,"Monoisotopic Mass":288.24532}
{"CAS":"7779-88-6","Substance Name":"Zinc nitrate","IUPAC Name":"Zinc dinitrate","Molecular Formula":"N2O6Zn","SMILES":"[Zn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/2NO3.Zn/c2*2-1(3)4;/q2*-1;+2","InChIKey":"ONDPHDOFVYQSGI-UHFFFAOYSA-N","Average Mass":189.39,"Monoisotopic Mass":187.90478}
{"CAS":"1122-60-7","Substance Name":"Nitrocyclohexane","IUPAC Name":"Nitrocyclohexane","Molecular Formula":"C6H11NO2","SMILES":"[O-][N+](=O)C1CCCCC1","InChI":"InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2","InChIKey":"NJNQUTDUIPVROZ-UHFFFAOYSA-N","Average Mass":129.159,"Monoisotopic Mass":129.07898}
{"CAS":"54-05-7","Substance Name":"Chloroquine","IUPAC Name":"N~4~-(7-Chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine","Molecular Formula":"C18H26ClN3","SMILES":"CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1","InChI":"InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)","InChIKey":"WHTVZRBIWZFKQO-UHFFFAOYSA-N","Average Mass":319.88,"Monoisotopic Mass":319.18153}
{"CAS":"19077-86-2","Substance Name":"Pulchellidin","IUPAC Name":"3,7-Dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-1-ium chloride","Molecular Formula":"C16H13ClO7","SMILES":"[Cl-].COC1=CC(O)=CC2=[O+]C(=C(O)C=C12)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C16H12O7.ClH/c1-22-13-4-8(17)5-14-9(13)6-12(20)16(23-14)7-2-10(18)15(21)11(19)3-7;/h2-6H,1H3,(H4-,17,18,19,20,21);1H","InChIKey":"YKQDLEVMUBIWQU-UHFFFAOYSA-N","Average Mass":352.72,"Monoisotopic Mass":352.03498}
{"CAS":"81843-52-9","Substance Name":"Vectran"}
{"CAS":"23567-25-1","Substance Name":"L-Talose","IUPAC Name":"L-Talose","Molecular Formula":"C6H12O6","SMILES":"OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m0/s1","InChIKey":"GZCGUPFRVQAUEE-OMMKOOBNSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"12255-12-8","Substance Name":"lambda~5~-Arsanedione","IUPAC Name":"lambda~5~-Arsanedione","Molecular Formula":"AsHO2","SMILES":"O=[AsH]=O","InChI":"InChI=1S/AsHO2/c2-1-3/h1H","InChIKey":"YCGTYLVUUPWCAN-UHFFFAOYSA-N","Average Mass":107.928,"Monoisotopic Mass":107.91925}
{"CAS":"10168-81-7","Substance Name":"Gadolinium trinitrate","IUPAC Name":"Gadolinium trinitrate","Molecular Formula":"GdN3O9","SMILES":"[Gd+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Gd.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"MWFSXYMZCVAQCC-UHFFFAOYSA-N","Average Mass":343.26,"Monoisotopic Mass":343.88756}
{"CAS":"878672-00-5","Substance Name":"Lesinurad","Molecular Formula":"C17H14BrN3O2S","SMILES":"OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2","InChI":"InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)","InChIKey":"FGQFOYHRJSUHMR-UHFFFAOYSA-N","Average Mass":404.28,"Monoisotopic Mass":402.99901}
{"CAS":"77-46-3","Substance Name":"4,4'-Sulfonylbisacetanilide","IUPAC Name":"N,N'-[Sulfonyldi(4,1-phenylene)]diacetamide","Molecular Formula":"C16H16N2O4S","SMILES":"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(C)=O)C=C1","InChI":"InChI=1S/C16H16N2O4S/c1-11(19)17-13-3-7-15(8-4-13)23(21,22)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)","InChIKey":"AMTPYFGPPVFBBI-UHFFFAOYSA-N","Average Mass":332.37,"Monoisotopic Mass":332.08308}
{"CAS":"627-34-9","Substance Name":"1,2-Propadiene-1,3-dithione","IUPAC Name":"Propadiene-1,3-dithione","Molecular Formula":"C3S2","SMILES":"S=C=C=C=S","InChI":"InChI=1/C3S2/c4-2-1-3-5","InChIKey":"RMCQREAPGZPWGK-UHFFFAOYSA-N","Average Mass":100.15,"Monoisotopic Mass":99.94414}
{"CAS":"79638-16-7","Substance Name":"Sceptrin","IUPAC Name":"N,N'-{[(1R,2R,3S,4S)-3,4-Bis(2-amino-1H-imidazol-5-yl)cyclobutane-1,2-diyl]bis(methylene)}bis(4-bromo-1H-pyrrole-2-carboxamide)","Molecular Formula":"C22H24Br2N10O2","SMILES":"NC1=NC=C(N1)[C@H]1[C@H](CNC(=O)C2=CC(Br)=CN2)[C@@H](CNC(=O)C2=CC(Br)=CN2)[C@@H]1C1=CN=C(N)N1","InChI":"InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t11-,12-,17-,18-/m1/s1","InChIKey":"YPZNLFZLPZWWAD-GWIYSAMLSA-N","Average Mass":620.31,"Monoisotopic Mass":618.04505}
{"CAS":"3019-04-3","Substance Name":"Iodoacetone","IUPAC Name":"1-Iodopropan-2-one","Molecular Formula":"C3H5IO","SMILES":"CC(=O)CI","InChI":"InChI=1S/C3H5IO/c1-3(5)2-4/h2H2,1H3","InChIKey":"WEFSXBPMNKAUDL-UHFFFAOYSA-N","Average Mass":183.976,"Monoisotopic Mass":183.93851}
{"CAS":"11110-52-4","Substance Name":"Sodium amalgam","IUPAC Name":"Mercury--sodium (1/1)","Molecular Formula":"HgNa","SMILES":"[NaH].[Hg]","InChI":"InChI=1S/Hg.Na.H","InChIKey":"ZFTWYSPLZZVANZ-UHFFFAOYSA-N","Average Mass":223.58,"Monoisotopic Mass":224.96041}
{"CAS":"95191-55-2","Substance Name":"8-Chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1H-3-benzazepin-7-o","IUPAC Name":"8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol","Molecular Formula":"C17H18ClNO","SMILES":"CN1CCC2=CC(Cl)=C(O)C=C2C(C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3","InChIKey":"GOTMKOSCLKVOGG-UHFFFAOYSA-N","Average Mass":287.79,"Monoisotopic Mass":287.10769}
{"CAS":"25167-81-1","Substance Name":"Dichlorophenol","Molecular Formula":"C6H4Cl2O","SMILES":"OC1=CC=CC=C1.Cl*.Cl* |c:3,5,t:1,lp:0:2,7:3,9:3,m:8:2.3.4.5.6,10:2.3.4.5.6|","Average Mass":163,"Monoisotopic Mass":161.96392}
{"CAS":"2277-19-2","Substance Name":"(Z)-Non-6-enal","IUPAC Name":"(6Z)-Non-6-enal","Molecular Formula":"C9H16O","SMILES":"CC\\C=C/CCCCC=O","InChI":"InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-","InChIKey":"RTNPCOBSXBGDMO-ARJAWSKDSA-N","Average Mass":140.226,"Monoisotopic Mass":140.12011}
{"CAS":"15686-71-2","Substance Name":"Cephalexin","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H17N3O4S","SMILES":"CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O","InChI":"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","InChIKey":"ZAIPMKNFIOOWCQ-UEKVPHQBSA-N","Average Mass":347.39,"Monoisotopic Mass":347.09398}
{"CAS":"5976-61-4","Substance Name":"Estra-1,3,5(10)-triene-3,4,17beta-triol","IUPAC Name":"Estra-1,3,5(10)-triene-3,4,17beta-triol","Molecular Formula":"C18H24O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4O)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1","InChIKey":"QOZFCKXEVSGWGS-ZHIYBZGJSA-N","Average Mass":288.387,"Monoisotopic Mass":288.17255}
{"CAS":"497-19-8","Substance Name":"Carbonic acid sodium salt (1:2)","IUPAC Name":"Disodium carbonate","Molecular Formula":"CNa2O3","SMILES":"[Na+].[Na+].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2","InChIKey":"CDBYLPFSWZWCQE-UHFFFAOYSA-L","Average Mass":105.988,"Monoisotopic Mass":105.96428}
{"CAS":"288-47-1","Substance Name":"Thiazole","IUPAC Name":"1,3-Thiazole","Molecular Formula":"C3H3NS","SMILES":"S1C=CN=C1","InChI":"InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H","InChIKey":"FZWLAAWBMGSTSO-UHFFFAOYSA-N","Average Mass":85.12,"Monoisotopic Mass":84.99862}
{"CAS":"72-23-1","Substance Name":"21-Hydroxypregn-4-ene-3,11,20-trione","IUPAC Name":"(9xi)-21-Hydroxypregn-4-ene-3,11,20-trione","Molecular Formula":"C21H28O4","SMILES":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC(=O)C1[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19?,20-,21-/m0/s1","InChIKey":"FUFLCEKSBBHCMO-NJYVEZAUSA-N","Average Mass":344.451,"Monoisotopic Mass":344.19876}
{"CAS":"47739-98-0","Substance Name":"Clocapramine","IUPAC Name":"1'-[3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl][1,4'-bipiperidine]-4'-carboxamide","Molecular Formula":"C28H37ClN4O","SMILES":"NC(=O)C1(CCN(CCCN2C3=CC=CC=C3CCC3=C2C=C(Cl)C=C3)CC1)N1CCCCC1","InChI":"InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)","InChIKey":"QAZKXHSIKKNOHH-UHFFFAOYSA-N","Average Mass":481.08,"Monoisotopic Mass":480.26559}
{"CAS":"486-34-0","Substance Name":"Sapotalin","IUPAC Name":"1,2,7-Trimethylnaphthalene","Molecular Formula":"C13H14","SMILES":"CC1=CC2=C(C=C1)C=CC(C)=C2C","InChI":"InChI=1S/C13H14/c1-9-4-6-12-7-5-10(2)11(3)13(12)8-9/h4-8H,1-3H3","InChIKey":"FXPNJTQSNLVWST-UHFFFAOYSA-N","Average Mass":170.255,"Monoisotopic Mass":170.10955}
{"CAS":"528-21-2","Substance Name":"Ethanone, 1-(2,3,4-trihydroxyphenyl)-","IUPAC Name":"1-(2,3,4-Trihydroxyphenyl)ethan-1-one","Molecular Formula":"C8H8O4","SMILES":"CC(=O)C1=C(O)C(O)=C(O)C=C1","InChI":"InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","InChIKey":"XIROXSOOOAZHLL-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"7134-19-2","Substance Name":"4-chloro-N-[methoxy-(4-nitrophenyl)-λ4-sulfanylidene]benzenesulfonamide","IUPAC Name":"Methyl N-(4-chlorobenzene-1-sulfonyl)-4-nitrobenzene-1-sulfinimidate","Molecular Formula":"C13H11ClN2O5S2","SMILES":"CO\\S(=N/S(=O)(=O)C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1/C13H11ClN2O5S2/c1-21-22(12-6-4-11(5-7-12)16(17)18)15-23(19,20)13-8-2-10(14)3-9-13/h2-9H,1H3","InChIKey":"GIFNUYPIOIDEGE-UHFFFAOYSA-N","Average Mass":374.81,"Monoisotopic Mass":373.97979}
{"CAS":"308068-00-0","Substance Name":"Polyprenols"}
{"CAS":"13763-23-0","Substance Name":"(OC-6-11)-Uranium chloride (UCl6)","Molecular Formula":"Cl6U","SMILES":"Cl[U](Cl)(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/6ClH.U/h6*1H;/q;;;;;;+6/p-6","InChIKey":"FHLKWVKFEHBUAK-UHFFFAOYSA-H","Average Mass":450.73,"Monoisotopic Mass":447.86391}
{"CAS":"14779-78-3","Substance Name":"Benzoic acid, 4-(dimethylamino)-, pentyl ester","IUPAC Name":"Pentyl 4-(dimethylamino)benzoate","Molecular Formula":"C14H21NO2","SMILES":"CCCCCOC(=O)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C14H21NO2/c1-4-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2)3/h7-10H,4-6,11H2,1-3H3","InChIKey":"LXTZRIBXKVRLOA-UHFFFAOYSA-N","Average Mass":235.327,"Monoisotopic Mass":235.15723}
{"CAS":"81-24-3","Substance Name":"Taurocholic acid","IUPAC Name":"2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethane-1-sulfonic acid","Molecular Formula":"C26H45NO7S","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O","InChI":"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1","InChIKey":"WBWWGRHZICKQGZ-HZAMXZRMSA-N","Average Mass":515.71,"Monoisotopic Mass":515.29167}
{"CAS":"918504-65-1","Substance Name":"Vemurafenib","IUPAC Name":"N-{3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide","Molecular Formula":"C23H18ClF2N3O3S","SMILES":"CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=C2C=C(C=N3)C2=CC=C(Cl)C=C2)=C(F)C=C1","InChI":"InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)","InChIKey":"GPXBXXGIAQBQNI-UHFFFAOYSA-N","Average Mass":489.92,"Monoisotopic Mass":489.07255}
{"CAS":"37571-84-9","Substance Name":"Amidephrine","IUPAC Name":"N-{3-[1-Hydroxy-2-(methylamino)ethyl]phenyl}methanesulfonamide","Molecular Formula":"C10H16N2O3S","SMILES":"CNCC(O)C1=CC(NS(C)(=O)=O)=CC=C1","InChI":"InChI=1/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3","InChIKey":"ZHOWHMXTJFZXRB-UHFFFAOYSA-N","Average Mass":244.31,"Monoisotopic Mass":244.08816}
{"CAS":"1809249-37-3","Substance Name":"Remdesivir","Molecular Formula":"C27H35N6O8P","SMILES":"CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1","InChI":"InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1","InChIKey":"RWWYLEGWBNMMLJ-YSOARWBDSA-N","Average Mass":602.585,"Monoisotopic Mass":602.2254}
{"CAS":"90076-65-6","Substance Name":"Lithium bis[(trifluoromethyl)sulfonyl]azanide","IUPAC Name":"Lithium bis(trifluoromethanesulfonyl)azanide","Molecular Formula":"C2F6LiNO4S2","SMILES":"[Li+].FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C2F6NO4S2.Li/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/q-1;+1","InChIKey":"QSZMZKBZAYQGRS-UHFFFAOYSA-N","Average Mass":287.08,"Monoisotopic Mass":286.9333}
{"CAS":"545-93-7","Substance Name":"Propallylonal","IUPAC Name":"5-(2-Bromoprop-2-en-1-yl)-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C10H13BrN2O3","SMILES":"CC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)","InChIKey":"KTGWBBOJAGDSHN-UHFFFAOYSA-N","Average Mass":289.129,"Monoisotopic Mass":288.01096}
{"CAS":"1562-85-2","Substance Name":"Gallocyanin","IUPAC Name":"1-Carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium chloride","Molecular Formula":"C15H13ClN2O5","SMILES":"[Cl-].CN(C)C1=CC2=[O+]C3=C(N=C2C=C1)C(=CC(O)=C3O)C(O)=O","InChI":"InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6H,1-2H3,(H2-,16,18,19,20,21);1H","InChIKey":"ADAUKUOAOMLVSN-UHFFFAOYSA-N","Average Mass":336.73,"Monoisotopic Mass":336.0513}
{"CAS":"13400-13-0","Substance Name":"Cesium fluoride","IUPAC Name":"Caesium fluoride","Molecular Formula":"CsF","SMILES":"F[Cs]","InChI":"InChI=1S/Cs.FH/h;1H/q+1;/p-1","InChIKey":"XJHCXCQVJFPJIK-UHFFFAOYSA-M","Average Mass":151.90386,"Monoisotopic Mass":151.90385}
{"CAS":"15056-35-6","Substance Name":"Periodate ion","IUPAC Name":"Periodate","Molecular Formula":"IO4","SMILES":"[O-][I](=O)(=O)=O","InChI":"InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1","InChIKey":"KHIWWQKSHDUIBK-UHFFFAOYSA-M","Average Mass":190.901,"Monoisotopic Mass":190.88468}
{"CAS":"607-91-0","Substance Name":"Myristicin","IUPAC Name":"4-Methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole","Molecular Formula":"C11H12O3","SMILES":"COC1=C2OCOC2=CC(CC=C)=C1","InChI":"InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3","InChIKey":"BNWJOHGLIBDBOB-UHFFFAOYSA-N","Average Mass":192.214,"Monoisotopic Mass":192.07864}
{"CAS":"15301-48-1","Substance Name":"Bezitramide [INN:BAN:DCF]","IUPAC Name":"4-[4-(2-Oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]-2,2-diphenylbutanenitrile","Molecular Formula":"C31H32N4O2","SMILES":"CCC(=O)N1C(=O)N(C2CCN(CCC(C#N)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C12","InChI":"InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3","InChIKey":"FLKWNFFCSSJANB-UHFFFAOYSA-N","Average Mass":492.623,"Monoisotopic Mass":492.25253}
{"CAS":"77287-89-9","Substance Name":"Xorphanol","IUPAC Name":"17-(Cyclobutylmethyl)-8beta-methyl-6-methylidene-9alpha-morphinan-3-ol","Molecular Formula":"C23H31NO","SMILES":"[H][C@@]12CC3=C(C=C(O)C=C3)[C@@]3(CCN1CC1CCC1)CC(=C)C[C@H](C)[C@@]23[H]","InChI":"InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21-,22-,23+/m0/s1","InChIKey":"AZJPPZHRNFQRRE-YMPRXVIZSA-N","Average Mass":337.507,"Monoisotopic Mass":337.24057}
{"CAS":"62488-53-3","Substance Name":"3-Vinyl-4H-1,2-dithiin","IUPAC Name":"3-Ethenyl-3,4-dihydro-1,2-dithiine","Molecular Formula":"C6H8S2","SMILES":"C=CC1CC=CSS1","InChI":"InChI=1/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2","InChIKey":"NLHCAGKOLUBCBZ-UHFFFAOYSA-N","Average Mass":144.25,"Monoisotopic Mass":144.00674}
{"CAS":"442-51-3","Substance Name":"Harmine","IUPAC Name":"7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole","Molecular Formula":"C13H12N2O","SMILES":"COC1=CC=C2C(NC3=C(C)N=CC=C23)=C1","InChI":"InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3","InChIKey":"BXNJHAXVSOCGBA-UHFFFAOYSA-N","Average Mass":212.252,"Monoisotopic Mass":212.09496}
{"CAS":"619294-62-1","Substance Name":"JWH-176","IUPAC Name":"1-[(E)-(3-Pentyl-1H-inden-1-ylidene)methyl]naphthalene","Molecular Formula":"C25H24","SMILES":"CCCCCC1=C\\C(=C/C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C25H24/c1-2-3-4-11-21-18-22(25-16-8-7-15-24(21)25)17-20-13-9-12-19-10-5-6-14-23(19)20/h5-10,12-18H,2-4,11H2,1H3/b22-17+","InChIKey":"FPESBQVTVSBBSE-OQKWZONESA-N","Average Mass":324.467,"Monoisotopic Mass":324.1878}
{"CAS":"13772-47-9","Substance Name":"Cesium hydride (CsH)","IUPAC Name":"Caesium hydride","Molecular Formula":"CsH","SMILES":"[H-].[Cs+]","InChI":"InChI=1S/Cs.H/q+1;-1","InChIKey":"HXCOCQWMKNUQSA-UHFFFAOYSA-N","Average Mass":133.913,"Monoisotopic Mass":133.91328}
{"CAS":"23356-96-9","Substance Name":"L-(Pyrrolidin-1-yl)methanol","IUPAC Name":"[(2R)-Pyrrolidin-2-yl]methanol","Molecular Formula":"C5H11NO","SMILES":"OC[C@H]1CCCN1","InChI":"InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2/t5-/m1/s1","InChIKey":"HVVNJUAVDAZWCB-RXMQYKEDSA-N","Average Mass":101.149,"Monoisotopic Mass":101.08406}
{"CAS":"720690-73-3","Substance Name":"GSK 189254A","IUPAC Name":"6-[(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide","Molecular Formula":"C21H25N3O2","SMILES":"CNC(=O)C1=CC=C(OC2=CC=C3CCN(CCC3=C2)C2CCC2)N=C1","InChI":"InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)","InChIKey":"WROHEWWOCPRMIA-UHFFFAOYSA-N","Average Mass":351.45,"Monoisotopic Mass":351.19468}
{"CAS":"2971-90-6","Substance Name":"Clopidol","IUPAC Name":"3,5-Dichloro-2,6-dimethylpyridin-4-ol","Molecular Formula":"C7H7Cl2NO","SMILES":"CC1=NC(C)=C(Cl)C(O)=C1Cl","InChI":"InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)","InChIKey":"ZDPIZLCVJAAHHR-UHFFFAOYSA-N","Average Mass":192.04,"Monoisotopic Mass":190.99047}
{"CAS":"469887-29-4","Substance Name":"Norbuprenorphine 3-glucuronide","Molecular Formula":"C31H43NO10","SMILES":"[H][C@@]12OC3=C4C(C[C@H]5NCC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)=CC=C3O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)/t16-,17-,19+,20+,21-,23+,25-,26-,28+,29-,30+,31-/m1/s1","InChIKey":"OOLGGESLZHGXGC-TXYLTYGDSA-N","Average Mass":589.682,"Monoisotopic Mass":589.2887}
{"CAS":"1419612-20-6","Substance Name":"ER oxidoreductin 1"}
{"CAS":"3164-34-9","Substance Name":"Calcium tartrate","IUPAC Name":"Calcium (2R,3R)-2,3-dihydroxybutanedioate","Molecular Formula":"C4H4CaO6","SMILES":"[Ca++].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2/t1-,2-;/m1./s1","InChIKey":"GUPPESBEIQALOS-ZVGUSBNCSA-L","Average Mass":188.148,"Monoisotopic Mass":187.96338}
{"CAS":"622-78-6","Substance Name":"Benzyl isothiocyanate","IUPAC Name":"(Isothiocyanatomethyl)benzene","Molecular Formula":"C8H7NS","SMILES":"S=C=NCC1=CC=CC=C1","InChI":"InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2","InChIKey":"MDKCFLQDBWCQCV-UHFFFAOYSA-N","Average Mass":149.21,"Monoisotopic Mass":149.02992}
{"CAS":"35730-78-0","Substance Name":"8-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate","IUPAC Name":"(3aR,4S,6aR,8S,9aR,9bR)-8-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate","Molecular Formula":"C19H22O6","SMILES":"[H][C@]1(O)C[C@@]2([H])C(=C)C[C@]([H])(OC(=O)C(=C)CO)[C@@]3([H])C(=C)C(=O)O[C@]3([H])[C@@]2([H])C1=C","InChI":"InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1","InChIKey":"KHSCYOFDKADJDJ-NQLMQOPMSA-N","Average Mass":346.379,"Monoisotopic Mass":346.14164}
{"CAS":"4221-05-0","Substance Name":"L-Colitose","IUPAC Name":"3,6-Dideoxy-L-xylo-hexose","Molecular Formula":"C6H12O4","SMILES":"C[C@H](O)[C@@H](O)C[C@H](O)C=O","InChI":"InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1","InChIKey":"GNTQICZXQYZQNE-ZLUOBGJFSA-N","Average Mass":148.158,"Monoisotopic Mass":148.07356}
{"CAS":"915019-65-7","Substance Name":"Dactolisib","IUPAC Name":"2-Methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile","Molecular Formula":"C30H23N5O","SMILES":"CN1C(=O)N(C2=C3C=C(C=CC3=NC=C12)C1=CC2=CC=CC=C2N=C1)C1=CC=C(C=C1)C(C)(C)C#N","InChI":"InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3","InChIKey":"JOGKUKXHTYWRGZ-UHFFFAOYSA-N","Average Mass":469.548,"Monoisotopic Mass":469.19026}
{"CAS":"6923-22-4","Substance Name":"Monocrotophos","IUPAC Name":"Dimethyl (2E)-4-(methylamino)-4-oxobut-2-en-2-yl phosphate","Molecular Formula":"C7H14NO5P","SMILES":"CNC(=O)\\C=C(/C)OP(=O)(OC)OC","InChI":"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+","InChIKey":"KRTSDMXIXPKRQR-AATRIKPKSA-N","Average Mass":223.165,"Monoisotopic Mass":223.06096}
{"CAS":"157-40-4","Substance Name":"Spiropentane","IUPAC Name":"Spiro[2.2]pentane","Molecular Formula":"C5H8","SMILES":"C1CC11CC1","InChI":"InChI=1S/C5H8/c1-2-5(1)3-4-5/h1-4H2","InChIKey":"OGNAOIGAPPSUMG-UHFFFAOYSA-N","Average Mass":68.119,"Monoisotopic Mass":68.0626}
{"CAS":"53-39-4","Substance Name":"Oxandrolone","IUPAC Name":"(4aS,4bS,6aS,7S,9aS,9bR,11aS)-7-Hydroxy-4a,6a,7-trimethyltetradecahydrocyclopenta[5,6]naphtho[1,2-c]pyran-2(1H)-one","Molecular Formula":"C19H30O3","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1","InChIKey":"QSLJIVKCVHQPLV-PEMPUTJUSA-N","Average Mass":306.446,"Monoisotopic Mass":306.21949}
{"CAS":"13479-54-4","Substance Name":"Copper glycinate","IUPAC Name":"Copper(2+) bis(aminoacetate)","Molecular Formula":"C4H8CuN2O4","SMILES":"[Cu++].NCC([O-])=O.NCC([O-])=O","InChI":"InChI=1S/2C2H5NO2.Cu/c2*3-1-2(4)5;/h2*1,3H2,(H,4,5);/q;;+2/p-2","InChIKey":"VVYPIVJZLVJPGU-UHFFFAOYSA-L","Average Mass":211.664,"Monoisotopic Mass":210.978}
{"CAS":"4394-00-7","Substance Name":"Niflumic acid","IUPAC Name":"2-[3-(Trifluoromethyl)anilino]pyridine-3-carboxylic acid","Molecular Formula":"C13H9F3N2O2","SMILES":"OC(=O)C1=CC=CN=C1NC1=CC=CC(=C1)C(F)(F)F","InChI":"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)","InChIKey":"JZFPYUNJRRFVQU-UHFFFAOYSA-N","Average Mass":282.222,"Monoisotopic Mass":282.06161}
{"CAS":"1302-82-5","Substance Name":"Aluminum selenide","IUPAC Name":"Aluminium selenide (2/3)","Molecular Formula":"Al2Se3","SMILES":"[Al+3].[Al+3].[Se--].[Se--].[Se--]","InChI":"InChI=1S/2Al.3Se/q2*+3;3*-2","InChIKey":"CYRGZAAAWQRSMF-UHFFFAOYSA-N","Average Mass":290.876,"Monoisotopic Mass":293.71264}
{"CAS":"779974-89-9","Substance Name":"2-(Ethylamino)-1-phenyl-1-pentanone","Molecular Formula":"C13H19NO","SMILES":"CCCC(NCC)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C13H19NO/c1-3-8-12(14-4-2)13(15)11-9-6-5-7-10-11/h5-7,9-10,12,14H,3-4,8H2,1-2H3","InChIKey":"QQAHEGDXEXIQPR-UHFFFAOYSA-N","Average Mass":205.301,"Monoisotopic Mass":205.14666}
{"CAS":"96187-53-0","Substance Name":"Brequinar","IUPAC Name":"6-Fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid","Molecular Formula":"C23H15F2NO2","SMILES":"CC1=C(C(O)=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F","InChI":"InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)","InChIKey":"PHEZJEYUWHETKO-UHFFFAOYSA-N","Average Mass":375.375,"Monoisotopic Mass":375.10708}
{"CAS":"541-59-3","Substance Name":"Maleimide","IUPAC Name":"1H-Pyrrole-2,5-dione","Molecular Formula":"C4H3NO2","SMILES":"O=C1NC(=O)C=C1","InChI":"InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)","InChIKey":"PEEHTFAAVSWFBL-UHFFFAOYSA-N","Average Mass":97.073,"Monoisotopic Mass":97.01638}
{"CAS":"8024-09-7","Substance Name":"Oils, walnut"}
{"CAS":"632-99-5","Substance Name":"C.I. Basic Violet 14","IUPAC Name":"4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline--hydrogen chloride (1/1)","Molecular Formula":"C20H20ClN3","SMILES":"Cl.CC1=CC(=CC=C1N)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1","InChI":"InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?;","InChIKey":"NIKFYOSELWJIOF-SVFFXJIWSA-N","Average Mass":337.85,"Monoisotopic Mass":337.13457}
{"CAS":"8011-48-1","Substance Name":"Pine tar"}
{"CAS":"59-05-2","Substance Name":"Methotrexate","IUPAC Name":"N-(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid","Molecular Formula":"C20H22N8O5","SMILES":"CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O","InChI":"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1","InChIKey":"FBOZXECLQNJBKD-ZDUSSCGKSA-N","Average Mass":454.447,"Monoisotopic Mass":454.17132}
{"CAS":"1010396-29-8","Substance Name":"(2S)-3-(4-Chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide","Molecular Formula":"C18H13ClF4N2O3","SMILES":"CC(O)(COC1=CC(F)=C(Cl)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F","InChI":"InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1","InChIKey":"SSFVOEAXHZGTRJ-KRWDZBQOSA-N","Average Mass":416.76,"Monoisotopic Mass":416.05508}
{"CAS":"367-11-3","Substance Name":"Benzene, 1,2-difluoro-","IUPAC Name":"1,2-Difluorobenzene","Molecular Formula":"C6H4F2","SMILES":"FC1=C(F)C=CC=C1","InChI":"InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H","InChIKey":"GOYDNIKZWGIXJT-UHFFFAOYSA-N","Average Mass":114.095,"Monoisotopic Mass":114.02811}
{"CAS":"76-80-2","Substance Name":"Tephrosin","IUPAC Name":"(7aR,13aR)-7a-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-7(7aH)-one","Molecular Formula":"C23H22O7","SMILES":"COC1=C(OC)C=C2C(OC[C@H]3OC4=C(C=CC5=C4C=CC(C)(C)O5)C(=O)[C@@]23O)=C1","InChI":"InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1","InChIKey":"AQBZCCQCDWNNJQ-AUSIDOKSSA-N","Average Mass":410.422,"Monoisotopic Mass":410.13655}
{"CAS":"528-48-3","Substance Name":"Fisetin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC2=C(C=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H","InChIKey":"XHEFDIBZLJXQHF-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"180509-15-3","Substance Name":"Methyl arachidonyl fluorophosphonate","IUPAC Name":"(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraen-1-yl methyl phosphorofluoridate","Molecular Formula":"C21H36FO3P","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCOP(F)(=O)OC","InChI":"InChI=1S/C21H36FO3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-26(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-","InChIKey":"HNVKMEOEBANRAT-ZKWNWVNESA-N","Average Mass":386.488,"Monoisotopic Mass":386.23861}
{"CAS":"NOCAS_1336465","Substance Name":"1-[(Isocyanomethyl)sulfanyl]-2-methoxybenzene","Molecular Formula":"C9H9NOS","SMILES":"COC1=CC=CC=C1SC[N+]#[C-]","InChI":"InChI=1S/C9H9NOS/c1-10-7-12-9-6-4-3-5-8(9)11-2/h3-6H,7H2,2H3","InChIKey":"JNVYKHCAQCKTBG-UHFFFAOYSA-N","Average Mass":179.24,"Monoisotopic Mass":179.04048}
{"CAS":"515-94-6","Substance Name":"3-Aminoalanine","IUPAC Name":"3-Aminoalanine","Molecular Formula":"C3H8N2O2","SMILES":"NCC(N)C(O)=O","InChI":"InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","InChIKey":"PECYZEOJVXMISF-UHFFFAOYSA-N","Average Mass":104.109,"Monoisotopic Mass":104.05858}
{"CAS":"31842-01-0","Substance Name":"Indoprofen","IUPAC Name":"2-[4-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]propanoic acid","Molecular Formula":"C17H15NO3","SMILES":"CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O","InChI":"InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)","InChIKey":"RJMIEHBSYVWVIN-UHFFFAOYSA-N","Average Mass":281.311,"Monoisotopic Mass":281.10519}
{"CAS":"530-57-4","Substance Name":"Syringic acid","IUPAC Name":"4-Hydroxy-3,5-dimethoxybenzoic acid","Molecular Formula":"C9H10O5","SMILES":"COC1=CC(=CC(OC)=C1O)C(O)=O","InChI":"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)","InChIKey":"JMSVCTWVEWCHDZ-UHFFFAOYSA-N","Average Mass":198.174,"Monoisotopic Mass":198.05282}
{"CAS":"42408-80-0","Substance Name":"Tandamine","IUPAC Name":"2-(9-Ethyl-1-methyl-1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C18H26N2S","SMILES":"CCN1C2=C(C=CC=C2)C2=C1C(C)(CCN(C)C)SCC2","InChI":"InChI=1/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3","InChIKey":"BRPOADLGOFPKKJ-UHFFFAOYSA-N","Average Mass":302.48,"Monoisotopic Mass":302.18167}
{"CAS":"25843-45-2","Substance Name":"Azoxymethane","IUPAC Name":"[(Z)-Methyl-NNO-azoxy]methane","Molecular Formula":"C2H6N2O","SMILES":"C\\N=[N+](\\C)[O-]","InChI":"InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3/b4-3-","InChIKey":"DGAKHGXRMXWHBX-ARJAWSKDSA-N","Average Mass":74.083,"Monoisotopic Mass":74.04801}
{"CAS":"39832-48-9","Substance Name":"1-[(Propan-2-yl)amino]-3-[(1,3-thiazol-2-yl)oxy]propan-2-ol","IUPAC Name":"1-[(Propan-2-yl)amino]-3-[(1,3-thiazol-2-yl)oxy]propan-2-ol","Molecular Formula":"C9H16N2O2S","SMILES":"CC(C)NCC(O)COC1=NC=CS1","InChI":"InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3","InChIKey":"DREVJBVJBRSSDL-UHFFFAOYSA-N","Average Mass":216.3,"Monoisotopic Mass":216.09325}
{"CAS":"408504-26-7","Substance Name":"2-(4-Methoxybenzyl)phenyl 6-O-(ethoxycarbonyl)-beta-D-glucopyranoside","IUPAC Name":"2-[(4-Methoxyphenyl)methyl]phenyl 6-O-(ethoxycarbonyl)-beta-D-glucopyranoside","Molecular Formula":"C23H28O9","SMILES":"CCOC(=O)OC[C@H]1O[C@@H](OC2=CC=CC=C2CC2=CC=C(OC)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1","InChIKey":"QLXKHBNJTPICNF-QMCAAQAGSA-N","Average Mass":448.468,"Monoisotopic Mass":448.17333}
{"CAS":"33817-20-8","Substance Name":"Pivampicillin","IUPAC Name":"[(2,2-Dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate","Molecular Formula":"C22H29N3O6S","SMILES":"CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O","InChI":"InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1","InChIKey":"ZEMIJUDPLILVNQ-ZXFNITATSA-N","Average Mass":463.55,"Monoisotopic Mass":463.17771}
{"CAS":"23554-81-6","Substance Name":"Lagochillin","IUPAC Name":"(1R,2R,4aS,5R,5'S,6S,8aS)-5'-(2-Hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyloctahydro-2H-spiro[naphthalene-1,2'-oxolan]-6-ol","Molecular Formula":"C20H36O5","SMILES":"[H][C@@]12CC[C@@H](C)[C@]3(CC[C@@](CO)(CCO)O3)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO","InChI":"InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15+,16+,17+,18+,19+,20-/m1/s1","InChIKey":"XYPPDQHBNJURHU-IPOQXWOTSA-N","Average Mass":356.503,"Monoisotopic Mass":356.25627}
{"CAS":"65597-47-9","Substance Name":"Catechin 7-O-β-D-glucopyranoside","IUPAC Name":"(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C21H24O11","SMILES":"OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@H](O)[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2/t14-,16+,17+,18-,19+,20+,21+/m0/s1","InChIKey":"VLFIBROLAXKPQK-DPRDWZRASA-N","Average Mass":452.412,"Monoisotopic Mass":452.13186}
{"CAS":"515-06-0","Substance Name":"Mutatochrome","Molecular Formula":"C40H56O","SMILES":"CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C1OC2(C)CCCC(C)(C)C2=C1","InChI":"InChI=1/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3","InChIKey":"GFPJSSAOISEBQL-UHFFFAOYNA-N","Average Mass":552.887,"Monoisotopic Mass":552.43312}
{"CAS":"2099-26-5","Substance Name":"Androstenediol 3,17-diacetate","IUPAC Name":"3beta,17beta-Androst-5-ene-3,17-diyl diacetate","Molecular Formula":"C23H34O4","SMILES":"[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(C)=O","InChI":"InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1","InChIKey":"QXKRUGDXPWHXHL-FQJIPJFPSA-N","Average Mass":374.521,"Monoisotopic Mass":374.24571}
{"CAS":"51-55-8","Substance Name":"Atropine","IUPAC Name":"(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate","Molecular Formula":"C17H23NO3","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1","InChI":"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?","InChIKey":"RKUNBYITZUJHSG-SPUOUPEWSA-N","Average Mass":289.375,"Monoisotopic Mass":289.16779}
{"CAS":"169132-62-1","Substance Name":"Octahydroxyanthraquinone","IUPAC Name":"1,2,3,4,5,6,7,8-Octahydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O10","SMILES":"OC1=C(O)C2=C(C(O)=C1O)C(=O)C1=C(C(O)=C(O)C(O)=C1O)C2=O","InChI":"InChI=1S/C14H8O10/c15-5-1-2(8(18)12(22)11(21)7(1)17)6(16)4-3(5)9(19)13(23)14(24)10(4)20/h17-24H","InChIKey":"KOWBNNJAGJIIJW-UHFFFAOYSA-N","Average Mass":336.208,"Monoisotopic Mass":336.01175}
{"CAS":"3522-50-7","Substance Name":"Iron(III) citrate","IUPAC Name":"Iron(3+) 2-hydroxypropane-1,2,3-tricarboxylate","Molecular Formula":"C6H5FeO7","SMILES":"[Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3","InChIKey":"NPFOYSMITVOQOS-UHFFFAOYSA-K","Average Mass":244.944,"Monoisotopic Mass":244.93846}
{"CAS":"4093-35-0","Substance Name":"Bromopride","IUPAC Name":"4-Amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide","Molecular Formula":"C14H22BrN3O2","SMILES":"CCN(CC)CCNC(=O)C1=CC(Br)=C(N)C=C1OC","InChI":"InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)","InChIKey":"GIYAQDDTCWHPPL-UHFFFAOYSA-N","Average Mass":344.253,"Monoisotopic Mass":343.08954}
{"CAS":"81-33-4","Substance Name":"Pigment Violet 29","IUPAC Name":"Isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone","Molecular Formula":"C24H10N2O4","SMILES":"O=C1NC(=O)C2=CC=C3C4=CC=C5C(=O)NC(=O)C6=CC=C(C7=CC=C1C2=C37)C4=C56","InChI":"InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)","InChIKey":"KJOLVZJFMDVPGB-UHFFFAOYSA-N","Average Mass":390.354,"Monoisotopic Mass":390.06406}
{"CAS":"855779-79-2","Substance Name":"Galtamycin B","Molecular Formula":"C43H48O15","SMILES":"[H][C@@]1(CC[C@H](O[C@]2([H])O[C@@H](C)C(=O)C=C2)[C@H](C)O1)O[C@H]1[C@@H](O)C[C@]([H])(O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)C2=C(O)C3=C(C=C2)C(=O)C2=C(O)C4=CC(C)=CC(O)=C4C=C2C3=O)O[C@H]1C","InChI":"InChI=1S/C43H48O15/c1-17-12-25-24(28(45)13-17)14-26-37(40(25)50)39(49)23-7-6-22(38(48)36(23)41(26)51)32-15-29(46)42(20(4)52-32)58-35-16-30(47)43(21(5)55-35)57-34-11-9-31(19(3)54-34)56-33-10-8-27(44)18(2)53-33/h6-8,10,12-14,18-21,29-35,42-43,45-48,50H,9,11,15-16H2,1-5H3/t18-,19-,20+,21-,29+,30-,31-,32+,33-,34-,35-,42+,43+/m0/s1","InChIKey":"NWYUSUAHSWSTCK-UHCMZIKDSA-N","Average Mass":804.842,"Monoisotopic Mass":804.29932}
{"CAS":"565-60-6","Substance Name":"3-Methylpentan-2-ol","IUPAC Name":"3-Methylpentan-2-ol","Molecular Formula":"C6H14O","SMILES":"CCC(C)C(C)O","InChI":"InChI=1/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3","InChIKey":"ZXNBBWHRUSXUFZ-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"712-11-8","Substance Name":"1-(6-Fluoro-1H-indol-3-yl)propan-2-amine","Molecular Formula":"C11H13FN2","SMILES":"CC(N)CC1=CNC2=C1C=CC(F)=C2","InChI":"InChI=1/C11H13FN2/c1-7(13)4-8-6-14-11-5-9(12)2-3-10(8)11/h2-3,5-7,14H,4,13H2,1H3","InChIKey":"XYJYWUUXCUJXAI-UHFFFAOYNA-N","Average Mass":192.237,"Monoisotopic Mass":192.10628}
{"CAS":"93-88-9","Substance Name":"N-Methyl-2-phenylpropan-1-amine","IUPAC Name":"N-Methyl-2-phenylpropan-1-amine","Molecular Formula":"C10H15N","SMILES":"CNCC(C)C1=CC=CC=C1","InChI":"InChI=1/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3","InChIKey":"AUFSOOYCQYDGES-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"12032-88-1","Substance Name":"Manganese(II) telluride","IUPAC Name":"(Tellurido)manganese","Molecular Formula":"MnTe","SMILES":"[Mn]=[Te]","InChI":"InChI=1S/Mn.Te","InChIKey":"VMINMXIEZOMBRH-UHFFFAOYSA-N","Average Mass":182.54,"Monoisotopic Mass":184.84427}
{"CAS":"103610-04-4","Substance Name":"1-(2-(4-Morpholinyl)ethyl)-3-(1-naphthoyl) indole","IUPAC Name":"{1-[2-(Morpholin-4-yl)ethyl]-1H-indol-3-yl}(naphthalen-1-yl)methanone","Molecular Formula":"C25H24N2O2","SMILES":"O=C(C1=CN(CCN2CCOCC2)C2=CC=CC=C12)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)23-18-27(24-11-4-3-9-21(23)24)13-12-26-14-16-29-17-15-26/h1-11,18H,12-17H2","InChIKey":"SZWYXJHTNGJPKU-UHFFFAOYSA-N","Average Mass":384.479,"Monoisotopic Mass":384.18378}
{"CAS":"28728-55-4","Substance Name":"Polybrene"}
{"CAS":"112514-54-2","Substance Name":"Yessotoxin","IUPAC Name":"(2S,4aS,5aR,6R,6aS,7aR,8S,10aS,11aR,13aS,14aR,15aS,16aR,18S,19R,20aS,21aR,22aS,23aR,24aS,25aR,26aS,27aR,28aS,29aR)-6-Hydroxy-2-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-5a,8,10a,11a,19-penta\nmethyl-3-methylidene-19-[2-(sulfooxy)ethyl]octatriacontahydropyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':5''',6''']p\nyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocin-18-yl hydrogen sulfate (non-preferred name)","Molecular Formula":"C55H82O21S2","SMILES":"[H][C@@]12C[C@H](OS(O)(=O)=O)[C@@](C)(CCOS(O)(=O)=O)O[C@@]1([H])C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])C[C@@]6([H])O[C@@]7([H])C[C@@]8([H])O[C@@]9([H])C[C@@]%10([H])O[C@@]([H])(C(=C)C[C@]%10([H])O[C@]9(C)[C@H](O)[C@]8([H])O[C@]7([H])[C@@H](C)CC[C@]6(C)O[C@]5(C)CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2)[C@](C)(O)\\C=C\\C(=C)CC=C","InChI":"InChI=1/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/s2","InChIKey":"HCYDZFJGUKMTQB-AVHIVUAZSA-N","Average Mass":1143.36,"Monoisotopic Mass":1142.479}
{"CAS":"13783-08-9","Substance Name":"Titanium iodide (TiI3)","IUPAC Name":"Titanium(3+) triiodide","Molecular Formula":"I3Ti","SMILES":"I[Ti](I)I","InChI":"InChI=1S/3HI.Ti/h3*1H;/q;;;+3/p-3","InChIKey":"HUYLAMJIPCOVOM-UHFFFAOYSA-K","Average Mass":428.58,"Monoisotopic Mass":428.66135}
{"CAS":"586-06-1","Substance Name":"Metaproterenol","IUPAC Name":"5-{1-Hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol","Molecular Formula":"C11H17NO3","SMILES":"CC(C)NCC(O)C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3","InChIKey":"LMOINURANNBYCM-UHFFFAOYSA-N","Average Mass":211.261,"Monoisotopic Mass":211.12084}
{"CAS":"129722-12-9","Substance Name":"Aripiprazole","IUPAC Name":"7-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one","Molecular Formula":"C23H27Cl2N3O2","SMILES":"ClC1=CC=CC(N2CCN(CCCCOC3=CC=C4CCC(=O)NC4=C3)CC2)=C1Cl","InChI":"InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)","InChIKey":"CEUORZQYGODEFX-UHFFFAOYSA-N","Average Mass":448.39,"Monoisotopic Mass":447.14803}
{"CAS":"121679-13-8","Substance Name":"Naratriptan","IUPAC Name":"N-Methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide","Molecular Formula":"C17H25N3O2S","SMILES":"CNS(=O)(=O)CCC1=CC=C2NC=C(C3CCN(C)CC3)C2=C1","InChI":"InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3","InChIKey":"AMKVXSZCKVJAGH-UHFFFAOYSA-N","Average Mass":335.47,"Monoisotopic Mass":335.16675}
{"CAS":"34620-52-5","Substance Name":"N-Methyl-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxol-6-amine","IUPAC Name":"N-Methyl-5,6,7,8-tetrahydro-2H-naphtho[2,3-d][1,3]dioxol-6-amine","Molecular Formula":"C12H15NO2","SMILES":"CNC1CCC2=C(C1)C=C1OCOC1=C2","InChI":"InChI=1S/C12H15NO2/c1-13-10-3-2-8-5-11-12(15-7-14-11)6-9(8)4-10/h5-6,10,13H,2-4,7H2,1H3","InChIKey":"MTRLJTZQUZHTJI-UHFFFAOYSA-N","Average Mass":205.257,"Monoisotopic Mass":205.11028}
{"CAS":"811-98-3","Substance Name":"Methan-d3-ol-d","IUPAC Name":"(~2~H_3_)Methan(~2~H)ol","Molecular Formula":"CD4O","SMILES":"[2H]OC([2H])([2H])[2H]","InChI":"InChI=1S/CH4O/c1-2/h2H,1H3/i1D3,2D","InChIKey":"OKKJLVBELUTLKV-MZCSYVLQSA-N","Average Mass":36.066,"Monoisotopic Mass":36.05132}
{"CAS":"109-94-4","Substance Name":"Ethyl formate","IUPAC Name":"Ethyl formate","Molecular Formula":"C3H6O2","SMILES":"CCOC=O","InChI":"InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3","InChIKey":"WBJINCZRORDGAQ-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"12027-70-2","Substance Name":"Disodium hexahydroxystannate(2-)","IUPAC Name":"Sodium tin(4+) hydroxide (2/1/6)","Molecular Formula":"H6Na2O6Sn","SMILES":"[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Na+].[Na+].[Sn+4]","InChI":"InChI=1S/2Na.6H2O.Sn/h;;6*1H2;/q2*+1;;;;;;;+4/p-6","InChIKey":"PMPBLIIMRRPPEO-UHFFFAOYSA-H","Average Mass":266.732,"Monoisotopic Mass":267.89818}
{"CAS":"91832-40-5","Substance Name":"Cefdinir","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C14H13N5O5S2","SMILES":"NC1=NC(=CS1)C(=N\\O)\\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1","InChIKey":"RTXOFQZKPXMALH-GHXIOONMSA-N","Average Mass":395.41,"Monoisotopic Mass":395.03581}
{"CAS":"173334-57-1","Substance Name":"Aliskiren","IUPAC Name":"(2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide","Molecular Formula":"C30H53N3O6","SMILES":"COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1","InChI":"InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1","InChIKey":"UXOWGYHJODZGMF-QORCZRPOSA-N","Average Mass":551.769,"Monoisotopic Mass":551.39344}
{"CAS":"112-79-8","Substance Name":"(E)-9-Octadecenoic acid","IUPAC Name":"(9E)-Octadec-9-enoic acid","Molecular Formula":"C18H34O2","SMILES":"CCCCCCCC\\C=C\\CCCCCCCC(O)=O","InChI":"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+","InChIKey":"ZQPPMHVWECSIRJ-MDZDMXLPSA-N","Average Mass":282.468,"Monoisotopic Mass":282.25588}
{"CAS":"1397-84-8","Substance Name":"Alazopeptin","Molecular Formula":"C15H20N6O5","SMILES":"OC(=O)C(CCC(=O)C=[N+]=[N-])NC(=O)C(CCC(=O)C=[N+]=[N-])NCC=C","InChI":"InChI=1/C15H20N6O5/c1-2-7-18-12(5-3-10(22)8-19-16)14(24)21-13(15(25)26)6-4-11(23)9-20-17/h2,8-9,12-13,18H,1,3-7H2,(H,21,24)(H,25,26)","InChIKey":"LYUGICBKRYXVHJ-UHFFFAOYNA-N","Average Mass":364.362,"Monoisotopic Mass":364.14952}
{"CAS":"103488-37-5","Substance Name":"Punicacortein C","Molecular Formula":"C48H28O30","SMILES":"O[C@H]1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]2[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C3OC(=O)C4=C5C(OC(=O)C2=C35)=C(O)C(O)=C4C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@@H]1O","InChI":"InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34+,38-,41?,42+/m0/s1","InChIKey":"FESAEKUFXJFTFG-OXFMVHPJSA-N","Average Mass":1084.722,"Monoisotopic Mass":1084.06654}
{"CAS":"865-33-8","Substance Name":"Methanol, potassium salt","IUPAC Name":"Potassium methoxide","Molecular Formula":"CH3KO","SMILES":"[K+].C[O-]","InChI":"InChI=1S/CH3O.K/c1-2;/h1H3;/q-1;+1","InChIKey":"BDAWXSQJJCIFIK-UHFFFAOYSA-N","Average Mass":70.132,"Monoisotopic Mass":69.9821}
{"CAS":"25322-68-3","Substance Name":"Polyethylene glycol","Molecular Formula":"(C2H4O)nH2O","SMILES":"[H]OCCO |lp:1:2,4:2,Sg:n:1,2,3::ht|","InChI":"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2"}
{"CAS":"2016-63-9","Substance Name":"Bamifylline","IUPAC Name":"8-Benzyl-7-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C20H27N5O3","SMILES":"CCN(CCO)CCN1C(CC2=CC=CC=C2)=NC2=C1C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3","InChIKey":"VVUYEFBRTFASAH-UHFFFAOYSA-N","Average Mass":385.468,"Monoisotopic Mass":385.21139}
{"CAS":"529-05-5","Substance Name":"Chamazulene","IUPAC Name":"7-Ethyl-1,4-dimethylazulene","Molecular Formula":"C14H16","SMILES":"CCC1=CC2=C(C)C=CC2=C(C)C=C1","InChI":"InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3","InChIKey":"GXGJIOMUZAGVEH-UHFFFAOYSA-N","Average Mass":184.282,"Monoisotopic Mass":184.1252}
{"CAS":"7440-67-7","Substance Name":"Zirconium","IUPAC Name":"Zirconium","Molecular Formula":"Zr","SMILES":"[Zr]","InChI":"InChI=1S/Zr","InChIKey":"QCWXUUIWCKQGHC-UHFFFAOYSA-N","Average Mass":91.224,"Monoisotopic Mass":89.9047}
{"CAS":"14333-13-2","Substance Name":"Permanganate Ion","IUPAC Name":"Tetraoxidomanganate(1-)","Molecular Formula":"MnO4","SMILES":"[O-][Mn](=O)(=O)=O","InChI":"InChI=1S/Mn.4O/q;;;;-1","InChIKey":"NPDODHDPVPPRDJ-UHFFFAOYSA-N","Average Mass":118.935,"Monoisotopic Mass":118.91825}
{"CAS":"NOCAS_1032113","Substance Name":"3-Phenoxy-3-phenyl-1-propanamine","Molecular Formula":"C15H17NO","SMILES":"NCCC(OC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C15H17NO/c16-12-11-15(13-7-3-1-4-8-13)17-14-9-5-2-6-10-14/h1-10,15H,11-12,16H2","InChIKey":"XYWLZHPZECQHMB-UHFFFAOYNA-N","Average Mass":227.307,"Monoisotopic Mass":227.13101}
{"CAS":"490-61-9","Substance Name":"3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-3,5,7-triol","IUPAC Name":"2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol","Molecular Formula":"C15H14O5","SMILES":"OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1","InChI":"InChI=1/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2","InChIKey":"RSYUFYQTACJFML-UHFFFAOYSA-N","Average Mass":274.272,"Monoisotopic Mass":274.08412}
{"CAS":"298-08-8","Substance Name":"Aminoacetone","IUPAC Name":"1-Aminopropan-2-one","Molecular Formula":"C3H7NO","SMILES":"CC(=O)CN","InChI":"InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3","InChIKey":"BCDGQXUMWHRQCB-UHFFFAOYSA-N","Average Mass":73.095,"Monoisotopic Mass":73.05276}
{"CAS":"61-00-7","Substance Name":"Acetylpromazine","IUPAC Name":"1-{10-[3-(Dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one","Molecular Formula":"C19H22N2OS","SMILES":"CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O","InChI":"InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3","InChIKey":"NOSIYYJFMPDDSA-UHFFFAOYSA-N","Average Mass":326.46,"Monoisotopic Mass":326.14529}
{"CAS":"1129-41-5","Substance Name":"Metolcarb","IUPAC Name":"3-Methylphenyl hydrogen methylcarbonimidate","Molecular Formula":"C9H11NO2","SMILES":"CN=C(O)OC1=CC=CC(C)=C1","InChI":"InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)","InChIKey":"VOEYXMAFNDNNED-UHFFFAOYSA-N","Average Mass":165.192,"Monoisotopic Mass":165.07898}
{"CAS":"1309-37-1","Substance Name":"Iron oxide (Fe2O3)","IUPAC Name":"mu-Oxido[bis(oxido)]diiron","Molecular Formula":"Fe2O3","SMILES":"O=[Fe]O[Fe]=O","InChI":"InChI=1S/2Fe.3O","InChIKey":"JEIPFZHSYJVQDO-UHFFFAOYSA-N","Average Mass":159.687,"Monoisotopic Mass":159.85462}
{"CAS":"74-93-1","Substance Name":"Methanethiol","IUPAC Name":"Methanethiol","Molecular Formula":"CH4S","SMILES":"CS","InChI":"InChI=1S/CH4S/c1-2/h2H,1H3","InChIKey":"LSDPWZHWYPCBBB-UHFFFAOYSA-N","Average Mass":48.1,"Monoisotopic Mass":48.00337}
{"CAS":"4732-82-5","Substance Name":"3'-Monoiodothyronine","IUPAC Name":"O-(4-Hydroxy-3-iodophenyl)-L-tyrosine","Molecular Formula":"C15H14INO4","SMILES":"N[C@@H](CC1=CC=C(OC2=CC(I)=C(O)C=C2)C=C1)C(O)=O","InChI":"InChI=1S/C15H14INO4/c16-12-8-11(5-6-14(12)18)21-10-3-1-9(2-4-10)7-13(17)15(19)20/h1-6,8,13,18H,7,17H2,(H,19,20)/t13-/m0/s1","InChIKey":"RUIUIJSMLKJUDC-ZDUSSCGKSA-N","Average Mass":399.184,"Monoisotopic Mass":398.99675}
{"CAS":"8029-76-3","Substance Name":"Hydroxylated lecithin"}
{"CAS":"516-50-7","Substance Name":"Taurodesoxycholic acid","IUPAC Name":"2-[(3alpha,12alpha-Dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethane-1-sulfonato","Molecular Formula":"C26H45NO6S","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O","InChI":"InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1","InChIKey":"AWDRATDZQPNJFN-VAYUFCLWSA-N","Average Mass":499.71,"Monoisotopic Mass":499.29676}
{"CAS":"12323-19-2","Substance Name":"Antimony, compd. with bismuth (1:1)"}
{"CAS":"693-21-0","Substance Name":"Diethylene glycol dinitrate","IUPAC Name":"Oxydi(ethane-2,1-diyl) dinitrate","Molecular Formula":"C4H8N2O7","SMILES":"[O-][N+](=O)OCCOCCO[N+]([O-])=O","InChI":"InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2","InChIKey":"LYAGTVMJGHTIDH-UHFFFAOYSA-N","Average Mass":196.115,"Monoisotopic Mass":196.03315}
{"CAS":"544-73-0","Substance Name":"Beta-Eleostearic acid","IUPAC Name":"(9E,11E,13E)-Octadeca-9,11,13-trienoic acid","Molecular Formula":"C18H30O2","SMILES":"CCCC\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O","InChI":"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9+","InChIKey":"CUXYLFPMQMFGPL-SUTYWZMXSA-N","Average Mass":278.436,"Monoisotopic Mass":278.22458}
{"CAS":"122-20-3","Substance Name":"Triisopropanolamine","IUPAC Name":"1,1',1''-Nitrilotri(propan-2-ol)","Molecular Formula":"C9H21NO3","SMILES":"CC(O)CN(CC(C)O)CC(C)O","InChI":"InChI=1/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3","InChIKey":"SLINHMUFWFWBMU-UHFFFAOYSA-N","Average Mass":191.271,"Monoisotopic Mass":191.15214}
{"CAS":"326-91-0","Substance Name":"1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-","IUPAC Name":"4,4,4-Trifluoro-1-(thiophen-2-yl)butane-1,3-dione","Molecular Formula":"C8H5F3O2S","SMILES":"FC(F)(F)C(=O)CC(=O)C1=CC=CS1","InChI":"InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2","InChIKey":"TXBBUSUXYMIVOS-UHFFFAOYSA-N","Average Mass":222.18,"Monoisotopic Mass":221.99624}
{"CAS":"2098041-11-1","Substance Name":"(4R)-1-[[3-(Methyl-11C)-4-pyridinyl]methyl]-4-(3,4,5-trifluorophenyl)-2-pyrrolidinone","IUPAC Name":"(4R)-1-{[3-(~11~C)Methylpyridin-4-yl]methyl}-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one","Molecular Formula":"C16[11C]H15F3N2O","SMILES":"[11CH3]C1=CN=CC=C1CN1C[C@H](CC1=O)C1=CC(F)=C(F)C(F)=C1","InChI":"InChI=1S/C17H15F3N2O/c1-10-7-21-3-2-11(10)8-22-9-13(6-16(22)23)12-4-14(18)17(20)15(19)5-12/h2-5,7,13H,6,8-9H2,1H3/t13-/m0/s1/i1-1","InChIKey":"RFSDYRVOGWHOFT-XOTOJZTHSA-N","Average Mass":319.316,"Monoisotopic Mass":319.12508}
{"CAS":"2349358-81-0","Substance Name":"1-Propionyl-lysergic acid diethylamide","IUPAC Name":"N,N-Diethyl-6-methyl-1-propanoyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C23H29N3O2","SMILES":"[H][C@@]12CC3=CN(C(=O)CC)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N(CC)CC","InChI":"InChI=1S/C23H29N3O2/c1-5-21(27)26-14-15-12-20-18(17-9-8-10-19(26)22(15)17)11-16(13-24(20)4)23(28)25(6-2)7-3/h8-11,14,16,20H,5-7,12-13H2,1-4H3/t16-,20-/m1/s1","InChIKey":"JSMQOVGXBIDBIE-OXQOHEQNSA-N","Average Mass":379.504,"Monoisotopic Mass":379.22598}
{"CAS":"64-55-1","Substance Name":"Mebutamate","IUPAC Name":"2-[(Carbamoyloxy)methyl]-2,3-dimethylpentyl carbamate (non-preferred name)","Molecular Formula":"C10H20N2O4","SMILES":"CCC(C)C(C)(COC(N)=O)COC(N)=O","InChI":"InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)","InChIKey":"LEROTMJVBFSIMP-UHFFFAOYSA-N","Average Mass":232.28,"Monoisotopic Mass":232.14231}
{"CAS":"147059-72-1","Substance Name":"Trovafloxacin","IUPAC Name":"7-[(1R,5S,6s)-6-Amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid","Molecular Formula":"C20H15F3N4O3","SMILES":"[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=C(F)C=C2C(=O)C(=CN(C3=CC=C(F)C=C3F)C2=N1)C(O)=O","InChI":"InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+","InChIKey":"WVPSKSLAZQPAKQ-CDMJZVDBSA-N","Average Mass":416.36,"Monoisotopic Mass":416.10962}
{"CAS":"NOCAS_1030421","Substance Name":"Tetraphlorethol C","Molecular Formula":"C24H18O12","SMILES":"OC1=CC(O)=C(OC2=CC(O)=C(OC3=CC(O)=C(OC4=CC(O)=CC(O)=C4)C(O)=C3)C(O)=C2)C(O)=C1","InChI":"InChI=1S/C24H18O12/c25-10-1-11(26)3-13(2-10)34-23-18(30)8-15(9-19(23)31)36-24-20(32)6-14(7-21(24)33)35-22-16(28)4-12(27)5-17(22)29/h1-9,25-33H","InChIKey":"YOFARVUPGKULPN-UHFFFAOYSA-N","Average Mass":498.396,"Monoisotopic Mass":498.07983}
{"CAS":"1165-48-6","Substance Name":"Dimefline","IUPAC Name":"8-[(Dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C20H21NO3","SMILES":"COC1=C(CN(C)C)C2=C(C=C1)C(=O)C(C)=C(O2)C1=CC=CC=C1","InChI":"InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3","InChIKey":"ZXFQRFXLFWWKLX-UHFFFAOYSA-N","Average Mass":323.392,"Monoisotopic Mass":323.15214}
{"CAS":"116644-53-2","Substance Name":"Mibefradil","IUPAC Name":"(1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate","Molecular Formula":"C29H38FN3O3","SMILES":"COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=C(N2)C=CC=C3)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C","InChI":"InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1","InChIKey":"HBNPJJILLOYFJU-VMPREFPWSA-N","Average Mass":495.639,"Monoisotopic Mass":495.28972}
{"CAS":"914613-48-2","Substance Name":"Canakinumab"}
{"CAS":"110720-66-6","Substance Name":"Calcium 2,3-dihydroxybutanedioate","IUPAC Name":"Calcium 2,3-dihydroxybutanedioate","Molecular Formula":"C4H4CaO6","SMILES":"[Ca++].OC(C(O)C([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2","InChIKey":"GUPPESBEIQALOS-UHFFFAOYSA-L","Average Mass":188.148,"Monoisotopic Mass":187.96338}
{"CAS":"148893-10-1","Substance Name":"1-[Bis(dimethylamino)methylene]-1H-1,2,3-triazolo[4,5-b]pyridinium 3-oxide hexafluorophosphate","IUPAC Name":"1-[Bis(dimethylamino)methylidene]-3-oxo-1H-3lambda~5~-[1,2,3]triazolo[4,5-b]pyridin-1-ium hexafluoridophosphate(1-)","Molecular Formula":"C10H15F6N6OP","SMILES":"F[P-](F)(F)(F)(F)F.CN(C)C(N(C)C)=[N+]1N=[N+]([O-])C2=NC=CC=C12","InChI":"InChI=1S/C10H15N6O.F6P/c1-13(2)10(14(3)4)15-8-6-5-7-11-9(8)16(17)12-15;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1","InChIKey":"FKBFHOSFPRWJNV-UHFFFAOYSA-N","Average Mass":380.235,"Monoisotopic Mass":380.09492}
{"CAS":"287-77-4","Substance Name":"Arsole","IUPAC Name":"1H-Arsole","Molecular Formula":"C4H5As","SMILES":"[AsH]1C=CC=C1","InChI":"InChI=1S/C4H5As/c1-2-4-5-3-1/h1-5H","InChIKey":"NXHAKHHKDBVHPV-UHFFFAOYSA-N","Average Mass":128.006,"Monoisotopic Mass":127.96072}
{"CAS":"12518-87-5","Substance Name":"Roussin black","Molecular Formula":"Fe4N7O7S3","SMILES":"[S--].[S--].[S--].[Fe+].[Fe+].[Fe++].[Fe++].N#[O].N#[O].N#[O].N#[O].N#[O].N#[O].N#[O]","InChI":"InChI=1S/4Fe.7NO.3S/c;;;;7*1-2;;;/q2*+1;2*+2;;;;;;;;3*-2","InChIKey":"YWOXZEDDOCYNAA-UHFFFAOYSA-N","Average Mass":529.6,"Monoisotopic Mass":529.64188}
{"CAS":"676-46-0","Substance Name":"Disodium 2-hydroxybutanedioate","IUPAC Name":"Disodium 2-hydroxybutanedioate","Molecular Formula":"C4H4Na2O5","SMILES":"[Na+].[Na+].OC(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2","InChIKey":"WPUMTJGUQUYPIV-UHFFFAOYSA-L","Average Mass":178.051,"Monoisotopic Mass":177.98541}
{"CAS":"108-91-8","Substance Name":"Cyclohexylamine","IUPAC Name":"Cyclohexanamine","Molecular Formula":"C6H13N","SMILES":"NC1CCCCC1","InChI":"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2","InChIKey":"PAFZNILMFXTMIY-UHFFFAOYSA-N","Average Mass":99.177,"Monoisotopic Mass":99.1048}
{"CAS":"63148-53-8","Substance Name":"Polysiloxanes"}
{"CAS":"123-79-5","Substance Name":"Dioctyl hexanedioate","IUPAC Name":"Dioctyl hexanedioate","Molecular Formula":"C22H42O4","SMILES":"CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC","InChI":"InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3","InChIKey":"NEHDRDVHPTWWFG-UHFFFAOYSA-N","Average Mass":370.574,"Monoisotopic Mass":370.30831}
{"CAS":"13085-08-0","Substance Name":"Mazipredone","IUPAC Name":"11beta,17-Dihydroxy-21-(4-methylpiperazin-1-yl)pregna-1,4-diene-3,20-dione","Molecular Formula":"C26H38N2O4","SMILES":"[H][C@@]12CC[C@](O)(C(=O)CN3CCN(C)CC3)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1","InChIKey":"CZBOZZDZNVIXFC-VRRJBYJJSA-N","Average Mass":442.6,"Monoisotopic Mass":442.28316}
{"CAS":"16562-58-6","Substance Name":"Fuculose 1-phosphate","Molecular Formula":"C6H13O8P","SMILES":"C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6?/m0/s1","InChIKey":"PTVXQARCLQPGIR-DHVFOXMCSA-N","Average Mass":244.136,"Monoisotopic Mass":244.0348}
{"CAS":"484-68-4","Substance Name":"DL-Pinitol","Molecular Formula":"C7H14O6","SMILES":"CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/s2","InChIKey":"DSCFFEYYQKSRSV-KFKPHWPNNA-N","Average Mass":194.183,"Monoisotopic Mass":194.07904}
{"CAS":"NOCAS_1337128","Substance Name":"Disilver(1+) (E)-1,2-diazenediolate","Molecular Formula":"Ag2N2O2","SMILES":"[Ag+].[Ag+].[O-]\\N=N\\[O-]","InChI":"InChI=1S/2Ag.H2N2O2/c;;3-1-2-4/h;;(H,1,4)(H,2,3)/q2*+1;/p-2","InChIKey":"WFHLUHLBCCOOIU-UHFFFAOYSA-L","Average Mass":275.748,"Monoisotopic Mass":273.80616}
{"CAS":"83150-78-1","Substance Name":"(+)-(R)-1-p-Menthene-8-thiol","IUPAC Name":"2-[(1R)-4-Methylcyclohex-3-en-1-yl]propane-2-thiol","Molecular Formula":"C10H18S","SMILES":"CC1=CC[C@@H](CC1)C(C)(C)S","InChI":"InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1","InChIKey":"ZQPCOAKGRYBBMR-VIFPVBQESA-N","Average Mass":170.31,"Monoisotopic Mass":170.11292}
{"CAS":"532-77-4","Substance Name":"Hexylcaine","IUPAC Name":"1-(Cyclohexylamino)propan-2-yl benzoate","Molecular Formula":"C16H23NO2","SMILES":"CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3","InChIKey":"DKLKMKYDWHYZTD-UHFFFAOYSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"74-86-2","Substance Name":"Ethyne","IUPAC Name":"Acetylene","Molecular Formula":"C2H2","SMILES":"C#C","InChI":"InChI=1S/C2H2/c1-2/h1-2H","InChIKey":"HSFWRNGVRCDJHI-UHFFFAOYSA-N","Average Mass":26.038,"Monoisotopic Mass":26.01565}
{"CAS":"107-01-7","Substance Name":"2-Butene","IUPAC Name":"But-2-ene","Molecular Formula":"C4H8","SMILES":"CC=CC","InChI":"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3","InChIKey":"IAQRGUVFOMOMEM-UHFFFAOYSA-N","Average Mass":56.108,"Monoisotopic Mass":56.0626}
{"CAS":"23758-80-7","Substance Name":"17-Allyl-17-demethyl-7alpha-((R)-1-hydroxy-1-methylbutyl)-6,14-endo-ethenotetrahydrooripavine","Molecular Formula":"C27H35NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@H](C4)[C@@]11C[C@]([H])([C@](C)(O)CCC)[C@]2(OC)C=C1","InChI":"InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1","InChIKey":"OSQIRUUENNTOQL-PMEKXCSPSA-N","Average Mass":437.58,"Monoisotopic Mass":437.25661}
{"CAS":"13536-53-3","Substance Name":"Praseodymium bromide (PrBr3)","IUPAC Name":"Praseodymium tribromide","Molecular Formula":"Br3Pr","SMILES":"Br[Pr](Br)Br","InChI":"InChI=1S/3BrH.Pr/h3*1H;/q;;;+3/p-3","InChIKey":"PLKCYEBERAEWDR-UHFFFAOYSA-K","Average Mass":380.62,"Monoisotopic Mass":377.66267}
{"CAS":"NOCAS_1337065","Substance Name":"Cytestrol acetate","Molecular Formula":"C29H35Cl2NO6","SMILES":"CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]2(OC(C)=O)C#C)[C@@H]2CCC3=CC(OC(=O)N(CCCl)CCCl)=CC=C3[C@@H]12","InChI":"InChI=1S/C29H35Cl2NO6/c1-5-29(38-19(3)34)11-10-24-23-8-6-20-16-21(37-27(35)32(14-12-30)15-13-31)7-9-22(20)26(23)25(36-18(2)33)17-28(24,29)4/h1,7,9,16,23-26H,6,8,10-15,17H2,2-4H3/t23-,24-,25+,26+,28-,29-/m0/s1","InChIKey":"RRJRVDYYFLBGSE-UPRLNUCLSA-N","Average Mass":564.5,"Monoisotopic Mass":563.18414}
{"CAS":"148-65-2","Substance Name":"Chlorothen","IUPAC Name":"N~1~-[(5-Chlorothiophen-2-yl)methyl]-N~2~,N~2~-dimethyl-N~1~-(pyridin-2-yl)ethane-1,2-diamine","Molecular Formula":"C14H18ClN3S","SMILES":"CN(C)CCN(CC1=CC=C(Cl)S1)C1=CC=CC=N1","InChI":"InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3","InChIKey":"XAEXSWVTEJHRMH-UHFFFAOYSA-N","Average Mass":295.83,"Monoisotopic Mass":295.091}
{"CAS":"68047-06-3","Substance Name":"(Z)-4-Hydroxytamoxifen","IUPAC Name":"4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol","Molecular Formula":"C26H29NO2","SMILES":"CC\\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-","InChIKey":"TXUZVZSFRXZGTL-QPLCGJKRSA-N","Average Mass":387.523,"Monoisotopic Mass":387.21983}
{"CAS":"12027-06-4","Substance Name":"Ammonium iodide","IUPAC Name":"Ammonium iodide","Molecular Formula":"H4IN","SMILES":"[NH4+].[I-]","InChI":"InChI=1S/HI.H3N/h1H;1H3","InChIKey":"UKFWSNCTAHXBQN-UHFFFAOYSA-N","Average Mass":144.943,"Monoisotopic Mass":144.93884}
{"CAS":"1302-09-6","Substance Name":"Silver selenide (Ag2Se)","IUPAC Name":"Silver(1+) selenidosilver","Molecular Formula":"Ag2Se","SMILES":"[Ag][Se][Ag]","InChI":"InChI=1S/2Ag.Se","InChIKey":"GNWCVDGUVZRYLC-UHFFFAOYSA-N","Average Mass":294.707,"Monoisotopic Mass":293.7267}
{"CAS":"75-99-0","Substance Name":"Dalapon","IUPAC Name":"2,2-Dichloropropanoic acid","Molecular Formula":"C3H4Cl2O2","SMILES":"CC(Cl)(Cl)C(O)=O","InChI":"InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)","InChIKey":"NDUPDOJHUQKPAG-UHFFFAOYSA-N","Average Mass":142.96,"Monoisotopic Mass":141.95883}
{"CAS":"146659-37-2","Substance Name":"(1R,2S,3S,5S)-8-Methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane","Molecular Formula":"C17H21N3O","SMILES":"CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C1=CC=CC=C1)C1=NC(C)=NO1","InChI":"InChI=1S/C17H21N3O/c1-11-18-17(21-19-11)16-14(12-6-4-3-5-7-12)10-13-8-9-15(16)20(13)2/h3-7,13-16H,8-10H2,1-2H3/t13-,14+,15+,16-/m0/s1","InChIKey":"QSHBOMWRGOGQOF-JJXSEGSLSA-N","Average Mass":283.375,"Monoisotopic Mass":283.16846}
{"CAS":"7784-13-6","Substance Name":"Aluminum trichloride hexahydrate","IUPAC Name":"Aluminium chloride--water (1/3/6)","Molecular Formula":"AlCl3H12O6","SMILES":"O.O.O.O.O.O.[Al+3].[Cl-].[Cl-].[Cl-]","InChI":"InChI=1S/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3","InChIKey":"JGDITNMASUZKPW-UHFFFAOYSA-K","Average Mass":241.42,"Monoisotopic Mass":239.95148}
{"CAS":"96-23-1","Substance Name":"1,3-Dichloro-2-propanol","IUPAC Name":"1,3-Dichloropropan-2-ol","Molecular Formula":"C3H6Cl2O","SMILES":"OC(CCl)CCl","InChI":"InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2","InChIKey":"DEWLEGDTCGBNGU-UHFFFAOYSA-N","Average Mass":128.98,"Monoisotopic Mass":127.97957}
{"CAS":"NOCAS_1045839","Substance Name":"Sylvanite"}
{"CAS":"155233-30-0","Substance Name":"Curacin A","Molecular Formula":"C23H35NOS","SMILES":"CO[C@H](CC\\C(C)=C\\C=C\\CC\\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C","InChI":"InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1","InChIKey":"LUEYTMPPCOCKBX-KWYHTCOPSA-N","Average Mass":373.6,"Monoisotopic Mass":373.24394}
{"CAS":"105685-11-8","Substance Name":"Batoprazine","IUPAC Name":"8-(Piperazin-1-yl)-2H-1-benzopyran-2-one","Molecular Formula":"C13H14N2O2","SMILES":"O=C1OC2=C(C=CC=C2N2CCNCC2)C=C1","InChI":"InChI=1S/C13H14N2O2/c16-12-5-4-10-2-1-3-11(13(10)17-12)15-8-6-14-7-9-15/h1-5,14H,6-9H2","InChIKey":"MTYYDFXUUJQQRS-UHFFFAOYSA-N","Average Mass":230.267,"Monoisotopic Mass":230.10553}
{"CAS":"12355-99-6","Substance Name":"Rhenium boride (ReB2)","IUPAC Name":"Bis(boranylidyne)rhenium","Molecular Formula":"B2Re","SMILES":"B#[Re]#B","InChI":"InChI=1S/2B.Re","InChIKey":"OLXPHXSOQYDZNT-UHFFFAOYSA-N","Average Mass":207.83,"Monoisotopic Mass":208.97436}
{"CAS":"1253-28-7","Substance Name":"Gestonorone caproate","IUPAC Name":"3,20-Dioxo-19-norpregn-4-en-17-yl hexanoate","Molecular Formula":"C26H38O4","SMILES":"[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1","InChIKey":"XURCMZMFZXXQDJ-UKNJCJGYSA-N","Average Mass":414.586,"Monoisotopic Mass":414.27701}
{"CAS":"3301-49-3","Substance Name":"Kumatakenin","IUPAC Name":"5-Hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O6","SMILES":"COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3","InChIKey":"BJBUTJQYZDYRMJ-UHFFFAOYSA-N","Average Mass":314.293,"Monoisotopic Mass":314.07904}
{"CAS":"51218-45-2","Substance Name":"Metolachlor","IUPAC Name":"2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide","Molecular Formula":"C15H22ClNO2","SMILES":"CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1","InChI":"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3","InChIKey":"WVQBLGZPHOPPFO-UHFFFAOYSA-N","Average Mass":283.8,"Monoisotopic Mass":283.13391}
{"CAS":"78-75-1","Substance Name":"Propane, 1,2-dibromo-","IUPAC Name":"1,2-Dibromopropane","Molecular Formula":"C3H6Br2","SMILES":"CC(Br)CBr","InChI":"InChI=1S/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H3","InChIKey":"XFNJYAKDBJUJAJ-UHFFFAOYSA-N","Average Mass":201.889,"Monoisotopic Mass":199.88363}
{"CAS":"65896-16-4","Substance Name":"Romifidine","IUPAC Name":"N-(2-Bromo-6-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine","Molecular Formula":"C9H9BrFN3","SMILES":"FC1=C(NC2=NCCN2)C(Br)=CC=C1","InChI":"InChI=1S/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)","InChIKey":"KDPNLRQZHDJRFU-UHFFFAOYSA-N","Average Mass":258.094,"Monoisotopic Mass":256.99639}
{"CAS":"536-08-3","Substance Name":"Digallic acid","IUPAC Name":"3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid","Molecular Formula":"C14H10O9","SMILES":"OC(=O)C1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C(O)=C1","InChI":"InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)","InChIKey":"COVFEVWNJUOYRL-UHFFFAOYSA-N","Average Mass":322.225,"Monoisotopic Mass":322.03248}
{"CAS":"99217-66-0","Substance Name":"Kushenin","Molecular Formula":"C16H14O5","SMILES":"COC1=C(O)C=C2OC3C(COC4=C3C=CC(O)=C4)C2=C1","InChI":"InChI=1/C16H14O5/c1-19-15-5-10-11-7-20-13-4-8(17)2-3-9(13)16(11)21-14(10)6-12(15)18/h2-6,11,16-18H,7H2,1H3","InChIKey":"NYGZYUAVZPIKBZ-UHFFFAOYNA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"5197-58-0","Substance Name":"Stenbolone","IUPAC Name":"17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one","Molecular Formula":"C20H30O2","SMILES":"CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O","InChI":"InChI=1S/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h11,13-16,18,22H,4-10H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1","InChIKey":"GYBGISLVORKLBN-YNZDMMAESA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"520-77-4","Substance Name":"Ethadione","IUPAC Name":"3-Ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione","Molecular Formula":"C7H11NO3","SMILES":"CCN1C(=O)OC(C)(C)C1=O","InChI":"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","InChIKey":"SIGSNYAYBSJATD-UHFFFAOYSA-N","Average Mass":157.169,"Monoisotopic Mass":157.07389}
{"CAS":"NOCAS_1045323","Substance Name":"Arboreol","Molecular Formula":"C20H18O8","SMILES":"O[C@@]12CO[C@H](C1CO[C@]2(O)C1=CC=C2OCOC2=C1)C1=CC=C2OCOC2=C1","InChI":"InChI=1S/C20H18O8/c21-19-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(19)7-28-20(19,22)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18,21-22H,7-10H2/t13?,18-,19-,20+/m0/s1","InChIKey":"WQZHIPWFEKLEJM-GQXZWLEESA-N","Average Mass":386.356,"Monoisotopic Mass":386.10017}
{"CAS":"12377-72-9","Substance Name":"Bismuth oxide silicate (Bi12O16(SiO4))"}
{"CAS":"1466-88-2","Substance Name":"2-Nitrocinnamaldehyde","Molecular Formula":"C9H7NO3","SMILES":"[H]C(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C9H7NO3/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-7H","InChIKey":"VMSMELHEXDVEDE-UHFFFAOYSA-N","Average Mass":177.159,"Monoisotopic Mass":177.04259}
{"CAS":"524-40-3","Substance Name":"Ricinine","IUPAC Name":"4-Methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile","Molecular Formula":"C8H8N2O2","SMILES":"COC1=C(C#N)C(=O)N(C)C=C1","InChI":"InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3","InChIKey":"PETSAYFQSGAEQY-UHFFFAOYSA-N","Average Mass":164.164,"Monoisotopic Mass":164.05858}
{"CAS":"51235-04-2","Substance Name":"Hexazinone","IUPAC Name":"3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione","Molecular Formula":"C12H20N4O2","SMILES":"CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C","InChI":"InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3","InChIKey":"CAWXEEYDBZRFPE-UHFFFAOYSA-N","Average Mass":252.318,"Monoisotopic Mass":252.15863}
{"CAS":"12020-65-4","Substance Name":"Europium sulfide","IUPAC Name":"Europium(2+) sulfide","Molecular Formula":"EuS","SMILES":"[S--].[Eu++]","InChI":"InChI=1S/Eu.S/q+2;-2","InChIKey":"SLUMHCDRZBZUPC-UHFFFAOYSA-N","Average Mass":184.02,"Monoisotopic Mass":184.89331}
{"CAS":"3725-31-3","Substance Name":"(3E,5E)-1,3,5,7-Octatetraene","Molecular Formula":"C8H10","SMILES":"C=C\\C=C\\C=C\\C=C","InChI":"InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h3-8H,1-2H2/b7-5+,8-6+","InChIKey":"VXQUABLSXKFKLO-KQQUZDAGSA-N","Average Mass":106.168,"Monoisotopic Mass":106.07825}
{"CAS":"17341-93-4","Substance Name":"Carbonochloridic acid, 2,2,2-trichloroethyl ester","IUPAC Name":"2,2,2-Trichloroethyl carbonochloridate","Molecular Formula":"C3H2Cl4O2","SMILES":"ClC(=O)OCC(Cl)(Cl)Cl","InChI":"InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2","InChIKey":"LJCZNYWLQZZIOS-UHFFFAOYSA-N","Average Mass":211.85,"Monoisotopic Mass":209.88089}
{"CAS":"569-61-9","Substance Name":"C.I. Basic Red 9 monohydrochloride","IUPAC Name":"4,4'-[(4-Iminocyclohexa-2,5-dien-1-ylidene)methylene]dianiline--hydrogen chloride (1/1)","Molecular Formula":"C19H18ClN3","SMILES":"Cl.NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1","InChI":"InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H","InChIKey":"JUQPZRLQQYSMEQ-UHFFFAOYSA-N","Average Mass":323.82,"Monoisotopic Mass":323.11892}
{"CAS":"1403-17-4","Substance Name":"Candicidin","IUPAC Name":"(23E,25E,27E,29E,31E,33E,35E)-22-[(3-Amino-3,6-dideoxy-D-mannopyranosyl)oxy]-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyc\nlooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid","Molecular Formula":"C59H84N2O18","SMILES":"CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C1C)C(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1","InChIKey":"OPGSFDUODIJJGF-JBUZINEHSA-N","Average Mass":1109.317,"Monoisotopic Mass":1108.57191}
{"CAS":"64778-72-9","Substance Name":"Isoproscaline","IUPAC Name":"2-{3,5-Dimethoxy-4-[(propan-2-yl)oxy]phenyl}ethan-1-amine","Molecular Formula":"C13H21NO3","SMILES":"COC1=CC(CCN)=CC(OC)=C1OC(C)C","InChI":"InChI=1S/C13H21NO3/c1-9(2)17-13-11(15-3)7-10(5-6-14)8-12(13)16-4/h7-9H,5-6,14H2,1-4H3","InChIKey":"UBNHYNYMUORHAM-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"60762-57-4","Substance Name":"Pirlindole","IUPAC Name":"8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole","Molecular Formula":"C15H18N2","SMILES":"CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1","InChI":"InChI=1S/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3","InChIKey":"IWVRVEIKCBFZNF-UHFFFAOYSA-N","Average Mass":226.323,"Monoisotopic Mass":226.147}
{"CAS":"100-99-2","Substance Name":"Triisobutylaluminum","IUPAC Name":"Tris(2-methylpropyl)alumane","Molecular Formula":"C12H27Al","SMILES":"CC(C)C[Al](CC(C)C)CC(C)C","InChI":"InChI=1S/3C4H9.Al/c3*1-4(2)3;/h3*4H,1H2,2-3H3;","InChIKey":"MCULRUJILOGHCJ-UHFFFAOYSA-N","Average Mass":198.33,"Monoisotopic Mass":198.19281}
{"CAS":"3844-45-9","Substance Name":"FD&C Blue No. 1","IUPAC Name":"Disodium 2-{(Z)-(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[(4Z)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate","Molecular Formula":"C37H34N2Na2O9S3","SMILES":"[Na+].[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O)C1=C(C=CC=C1)S([O-])(=O)=O","InChI":"InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2","InChIKey":"SGHZXLIDFTYFHQ-UHFFFAOYSA-L","Average Mass":792.84,"Monoisotopic Mass":792.12218}
{"CAS":"595-39-1","Substance Name":"Isovaline","IUPAC Name":"Isovaline","Molecular Formula":"C5H11NO2","SMILES":"CCC(C)(N)C(O)=O","InChI":"InChI=1/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)","InChIKey":"GCHPUFAZSONQIV-UHFFFAOYSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"190079-18-6","Substance Name":"1-Deoxy-5-O-phosphonopent-2-ulose","IUPAC Name":"1-Deoxy-5-O-phosphono-D-xylulose","Molecular Formula":"C5H11O7P","SMILES":"[H][C@@](O)(COP(O)(O)=O)[C@]([H])(O)C(C)=O","InChI":"InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1","InChIKey":"AJPADPZSRRUGHI-RFZPGFLSSA-N","Average Mass":214.11,"Monoisotopic Mass":214.02424}
{"CAS":"2142571-01-3","Substance Name":"Tetrahydrofuranyl fentanyl","Molecular Formula":"C24H30N2O2","SMILES":"O=C(C1CCCO1)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C24H30N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2","InChIKey":"OHJNHKUFSKAANI-UHFFFAOYNA-N","Average Mass":378.516,"Monoisotopic Mass":378.23073}
{"CAS":"13465-78-6","Substance Name":"Chlorosilane","IUPAC Name":"Chlorosilane","Molecular Formula":"ClH3Si","SMILES":"[SiH3]Cl","InChI":"InChI=1S/ClH3Si/c1-2/h2H3","InChIKey":"KOPOQZFJUQMUML-UHFFFAOYSA-N","Average Mass":66.56,"Monoisotopic Mass":65.96925}
{"CAS":"169758-66-1","Substance Name":"Robalzotan","IUPAC Name":"(3R)-3-(Dicyclobutylamino)-8-fluoro-3,4-dihydro-2H-1-benzopyran-5-carboxamide","Molecular Formula":"C18H23FN2O2","SMILES":"NC(=O)C1=C2C[C@H](COC2=C(F)C=C1)N(C1CCC1)C1CCC1","InChI":"InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1","InChIKey":"MQTUXRKNJYPMCG-CYBMUJFWSA-N","Average Mass":318.392,"Monoisotopic Mass":318.17436}
{"CAS":"1083178-02-2","Substance Name":"Estradiol furoate","Molecular Formula":"C23H26O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(O)=C4)[C@@]3([H])CC[C@]12C)OC(=O)C1=CC=CO1","InChI":"InChI=1S/C23H26O4/c1-23-11-10-17-16-7-5-15(24)13-14(16)4-6-18(17)19(23)8-9-21(23)27-22(25)20-3-2-12-26-20/h2-3,5,7,12-13,17-19,21,24H,4,6,8-11H2,1H3/t17-,18-,19+,21+,23+/m1/s1","InChIKey":"UZMCMLLMBRERNY-BEARUUAKSA-N","Average Mass":366.457,"Monoisotopic Mass":366.18311}
{"CAS":"34522-32-2","Substance Name":"Octopine","IUPAC Name":"N~2~-[(1R)-1-Carboxyethyl]-L-arginine","Molecular Formula":"C9H18N4O4","SMILES":"C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O","InChI":"InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1","InChIKey":"IMXSCCDUAFEIOE-RITPCOANSA-N","Average Mass":246.267,"Monoisotopic Mass":246.1328}
{"CAS":"207740-42-9","Substance Name":"2-(3,5-Dimethoxy-4-phenethoxyphenyl)ethanamine","IUPAC Name":"2-[3,5-Dimethoxy-4-(2-phenylethoxy)phenyl]ethan-1-amine","Molecular Formula":"C18H23NO3","SMILES":"COC1=CC(CCN)=CC(OC)=C1OCCC1=CC=CC=C1","InChI":"InChI=1S/C18H23NO3/c1-20-16-12-15(8-10-19)13-17(21-2)18(16)22-11-9-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3","InChIKey":"FKXBCTFKCKEDNI-UHFFFAOYSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"452-86-8","Substance Name":"4-Methylcatechol","IUPAC Name":"4-Methylbenzene-1,2-diol","Molecular Formula":"C7H8O2","SMILES":"CC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","InChIKey":"ZBCATMYQYDCTIZ-UHFFFAOYSA-N","Average Mass":124.139,"Monoisotopic Mass":124.05243}
{"CAS":"9007-49-2","Substance Name":"Deoxyribonucleic acid"}
{"CAS":"80155-82-4","Substance Name":"Nitrazine","Molecular Formula":"C6H15N7O3","SMILES":"NNC(=O)CN(CC(=O)NN)CC(=O)NN","InChI":"InChI=1S/C6H15N7O3/c7-10-4(14)1-13(2-5(15)11-8)3-6(16)12-9/h1-3,7-9H2,(H,10,14)(H,11,15)(H,12,16)","InChIKey":"KGSXKXWCVWJCIW-UHFFFAOYSA-N","Average Mass":233.232,"Monoisotopic Mass":233.12364}
{"CAS":"96795-89-0","Substance Name":"McN 5652","Molecular Formula":"C19H21NS","SMILES":"[H][C@]12CCCN1C[C@@H](C1=CC=C(SC)C=C1)C1=C2C=CC=C1","InChI":"InChI=1/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/s2","InChIKey":"YVKDUIAAPBKHMJ-QINVSXPYNA-N","Average Mass":295.44,"Monoisotopic Mass":295.13947}
{"CAS":"471-09-0","Substance Name":"Felinine","IUPAC Name":"S-(4-Hydroxy-2-methylbutan-2-yl)-L-cysteine","Molecular Formula":"C8H17NO3S","SMILES":"CC(C)(CCO)SC[C@H](N)C(O)=O","InChI":"InChI=1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1","InChIKey":"IFERABFGYYJODC-LURJTMIESA-N","Average Mass":207.29,"Monoisotopic Mass":207.09292}
{"CAS":"15674-58-5","Substance Name":"Delphinidin-3-rutinoside","IUPAC Name":"5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride","Molecular Formula":"C27H31ClO16","SMILES":"[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C27H30O16.ClH/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9;/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33);1H/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+;/m0./s1","InChIKey":"ZOQQFMKYEOHRMC-KFOCXKDFSA-N","Average Mass":646.98,"Monoisotopic Mass":646.13006}
{"CAS":"465-53-2","Substance Name":"Cyclopregnol","IUPAC Name":"6beta-Hydroxy-3beta,5beta-3,5-cyclopregnan-20-one","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]23C[C@@H]2CC[C@]13C","InChI":"InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18+,19+,20+,21+/m0/s1","InChIKey":"UGIARLNNAPRCPF-HUPPADNKSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"1447-88-7","Substance Name":"Hispidulin","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O6","SMILES":"COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O","InChI":"InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3","InChIKey":"IHFBPDAQLQOCBX-UHFFFAOYSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"4432-31-9","Substance Name":"4-Morpholineethanesulfonic acid","IUPAC Name":"2-(Morpholin-4-yl)ethane-1-sulfonic acid","Molecular Formula":"C6H13NO4S","SMILES":"OS(=O)(=O)CCN1CCOCC1","InChI":"InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)","InChIKey":"SXGZJKUKBWWHRA-UHFFFAOYSA-N","Average Mass":195.23,"Monoisotopic Mass":195.05653}
{"CAS":"7439-90-9","Substance Name":"Krypton","IUPAC Name":"Krypton","Molecular Formula":"Kr","SMILES":"[Kr]","InChI":"InChI=1S/Kr","InChIKey":"DNNSSWSSYDEUBZ-UHFFFAOYSA-N","Average Mass":83.798,"Monoisotopic Mass":83.9115}
{"CAS":"313368-91-1","Substance Name":"Lumateperone","Molecular Formula":"C23H30FN3O","SMILES":"[H][C@]12CCN(CCCC(=O)C3=CC=C(F)C=C3)C[C@@]1([H])C(=C)C1=C(C)N(C)CCN21","InChI":"InChI=1S/C23H30FN3O/c1-16-20-15-26(11-4-5-22(28)18-6-8-19(24)9-7-18)12-10-21(20)27-14-13-25(3)17(2)23(16)27/h6-9,20-21H,1,4-5,10-15H2,2-3H3/t20-,21-/m0/s1","InChIKey":"CXRGLNIJXKCICO-SFTDATJTSA-N","Average Mass":383.511,"Monoisotopic Mass":383.23729}
{"CAS":"54-80-8","Substance Name":"Pronethalol","IUPAC Name":"1-(Naphthalen-2-yl)-2-[(propan-2-yl)amino]ethan-1-ol","Molecular Formula":"C15H19NO","SMILES":"CC(C)NCC(O)C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3","InChIKey":"HRSANNODOVBCST-UHFFFAOYSA-N","Average Mass":229.323,"Monoisotopic Mass":229.14666}
{"CAS":"621-82-9","Substance Name":"Cinnamic acid","IUPAC Name":"3-Phenylprop-2-enoic acid","Molecular Formula":"C9H8O2","SMILES":"OC(=O)C=CC1=CC=CC=C1","InChI":"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)","InChIKey":"WBYWAXJHAXSJNI-UHFFFAOYSA-N","Average Mass":148.161,"Monoisotopic Mass":148.05243}
{"CAS":"155204-26-5","Substance Name":"4-Fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide","IUPAC Name":"4-Fluoro-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide","Molecular Formula":"C25H27FN4O2","SMILES":"COC1=CC=CC=C1N1CCN(CCN(C(=O)C2=CC=C(F)C=C2)C2=CC=CC=N2)CC1","InChI":"InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3","InChIKey":"YJZYDPRMWYWYCG-UHFFFAOYSA-N","Average Mass":434.515,"Monoisotopic Mass":434.2118}
{"CAS":"687603-66-3","Substance Name":"1-(1,3-benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-Pentanone","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one","Molecular Formula":"C16H21NO3","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC=C2OCOC2=C1","InChI":"InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3","InChIKey":"SYHGEUNFJIGTRX-UHFFFAOYSA-N","Average Mass":275.348,"Monoisotopic Mass":275.15214}
{"CAS":"896-71-9","Substance Name":"Tigestol","Molecular Formula":"C20H28O","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CCCC3)CC[C@@]21[H]","InChI":"InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,16-18,21H,4-13H2,2H3/t16-,17-,18+,19+,20+/m1/s1","InChIKey":"DHOKBGHAEUVRMO-SLHNCBLASA-N","Average Mass":284.443,"Monoisotopic Mass":284.21402}
{"CAS":"145250-81-3","Substance Name":"1,1-Diamino-2,2-dinitroethylene","IUPAC Name":"Dinitroethene-1,1-diamine","Molecular Formula":"C2H4N4O4","SMILES":"NC(N)=C([N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","InChIKey":"FUHQFAMVYDIUKL-UHFFFAOYSA-N","Average Mass":148.078,"Monoisotopic Mass":148.02326}
{"CAS":"2181620-71-1","Substance Name":"4-Methyl-1-phenyl-2-(1-pyrrolidinyl)-1-pentanone","Molecular Formula":"C16H23NO","SMILES":"CC(C)CC(N1CCCC1)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C16H23NO/c1-13(2)12-15(17-10-6-7-11-17)16(18)14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3","InChIKey":"UOZWZANRCOALQL-UHFFFAOYNA-N","Average Mass":245.366,"Monoisotopic Mass":245.17796}
{"CAS":"107-29-9","Substance Name":"Acetaldehyde oxime","IUPAC Name":"N-Ethylidenehydroxylamine","Molecular Formula":"C2H5NO","SMILES":"CC=NO","InChI":"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3","InChIKey":"FZENGILVLUJGJX-UHFFFAOYSA-N","Average Mass":59.068,"Monoisotopic Mass":59.03711}
{"CAS":"853426-35-4","Substance Name":"Blinatumomab"}
{"CAS":"2224-02-4","Substance Name":"Asparagusic acid","IUPAC Name":"1,2-Dithiolane-4-carboxylic acid","Molecular Formula":"C4H6O2S2","SMILES":"OC(=O)C1CSSC1","InChI":"InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)","InChIKey":"AYGMEFRECNWRJC-UHFFFAOYSA-N","Average Mass":150.21,"Monoisotopic Mass":149.98092}
{"CAS":"74847-35-1","Substance Name":"Pyronaridine","IUPAC Name":"4-[(7-Chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis[(pyrrolidin-1-yl)methyl]phenol","Molecular Formula":"C29H32ClN5O2","SMILES":"COC1=NC2=C(NC3=CC(CN4CCCC4)=C(O)C(CN4CCCC4)=C3)C3=CC=C(Cl)C=C3N=C2C=C1","InChI":"InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)","InChIKey":"DJUFPMUQJKWIJB-UHFFFAOYSA-N","Average Mass":518.06,"Monoisotopic Mass":517.22445}
{"CAS":"1173-13-3","Substance Name":"Previtamin D3","IUPAC Name":"(3S,6Z)-9,10-Secocholesta-5(10),6,8-trien-3-ol","Molecular Formula":"C27H44O","SMILES":"[H][C@@]1(CC[C@H]2C(\\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/s2","InChIKey":"YUGCAAVRZWBXEQ-CKGOQUFINA-N","Average Mass":384.648,"Monoisotopic Mass":384.33922}
{"CAS":"470-12-2","Substance Name":"Cladinose","IUPAC Name":"2,6-Dideoxy-3-C-methyl-3-O-methyl-D-ribo-hexose","Molecular Formula":"C8H16O4","SMILES":"CO[C@@](C)(CC=O)[C@H](O)[C@@H](C)O","InChI":"InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m1/s1","InChIKey":"AJSDVNKVGFVAQU-PRJMDXOYSA-N","Average Mass":176.212,"Monoisotopic Mass":176.10486}
{"CAS":"252555-01-4","Substance Name":"Acolbifene hydrochloride","IUPAC Name":"(2S)-3-(4-Hydroxyphenyl)-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-1-benzopyran-7-ol--hydrogen chloride (1/1)","Molecular Formula":"C29H32ClNO4","SMILES":"Cl.[H][C@]1(OC2=C(C=CC(O)=C2)C(C)=C1C1=CC=C(O)C=C1)C1=CC=C(OCCN2CCCCC2)C=C1","InChI":"InChI=1S/C29H31NO4.ClH/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30;/h5-14,19,29,31-32H,2-4,15-18H2,1H3;1H/t29-;/m0./s1","InChIKey":"BYQDPIXWTVEVEA-JMAPEOGHSA-N","Average Mass":494.03,"Monoisotopic Mass":493.20199}
{"CAS":"11113-80-7","Substance Name":"Polyoxins"}
{"CAS":"289893-25-0","Substance Name":"Arimoclomol","IUPAC Name":"N-[2-Hydroxy-3-(piperidin-1-yl)propoxy]-1-oxo-1lambda~5~-pyridine-3-carboximidoyl chloride","Molecular Formula":"C14H20ClN3O3","SMILES":"O[C@H](CO\\N=C(/Cl)C1=CC=C[N+]([O-])=C1)CN1CCCCC1","InChI":"InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1","InChIKey":"SGEIEGAXKLMUIZ-XUVDNFPMSA-N","Average Mass":313.78,"Monoisotopic Mass":313.11932}
{"CAS":"68439-49-6","Substance Name":"Ethoxylated C16-​18 alcohols"}
{"CAS":"149979-74-8","Substance Name":"Terbogrel","IUPAC Name":"(5Z)-6-[3-(N''-tert-Butyl-N'-cyanocarbamimidamido)phenyl]-6-(pyridin-3-yl)hex-5-enoic acid","Molecular Formula":"C23H27N5O2","SMILES":"CC(C)(C)N=C(NC#N)NC1=CC(=CC=C1)C(=C\\CCCC(O)=O)\\C1=CN=CC=C1","InChI":"InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11-","InChIKey":"XUTLOCQNGLJNSA-JAIQZWGSSA-N","Average Mass":405.502,"Monoisotopic Mass":405.21648}
{"CAS":"7788-99-0","Substance Name":"Potassium chromium alum dodecahydrate","IUPAC Name":"Chromium(3+) potassium sulfate--water (1/1/2/12)","Molecular Formula":"CrH24KO20S2","SMILES":"O.O.O.O.O.O.O.O.O.O.O.O.[K+].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Cr.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4","InChIKey":"ZFVHBEKVAITXHW-UHFFFAOYSA-J","Average Mass":499.39,"Monoisotopic Mass":498.93445}
{"CAS":"3315-37-5","Substance Name":"Methylidyne","Molecular Formula":"CH","InChI":"InChI=1S/CH/h1H","InChIKey":"VRLIPUYDFBXWCH-UHFFFAOYSA-N","Average Mass":13.019,"Monoisotopic Mass":13.00783}
{"CAS":"39025-23-5","Substance Name":"Guggulsterone Z","IUPAC Name":"(17Z)-Pregna-4,17-diene-3,16-dione","Molecular Formula":"C21H28O2","SMILES":"C\\C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1","InChIKey":"WDXRGPWQVHZTQJ-OSJVMJFVSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"4317-14-0","Substance Name":"Amitriptylinoxide","IUPAC Name":"3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine N-oxide","Molecular Formula":"C20H23NO","SMILES":"C[N+](C)([O-])CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12","InChI":"InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3","InChIKey":"ZPMKQFOGINQDAM-UHFFFAOYSA-N","Average Mass":293.41,"Monoisotopic Mass":293.17796}
{"CAS":"49562-28-9","Substance Name":"Fenofibrate","IUPAC Name":"Propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate","Molecular Formula":"C20H21ClO4","SMILES":"CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3","InChIKey":"YMTINGFKWWXKFG-UHFFFAOYSA-N","Average Mass":360.83,"Monoisotopic Mass":360.11284}
{"CAS":"122-19-0","Substance Name":"N,N-Dimethyl-N-benzyl-N-octadecylammonium chloride","IUPAC Name":"N-Benzyl-N,N-dimethyloctadecan-1-aminium chloride","Molecular Formula":"C27H50ClN","SMILES":"[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1","InChI":"InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1","InChIKey":"SFVFIFLLYFPGHH-UHFFFAOYSA-M","Average Mass":424.15,"Monoisotopic Mass":423.36318}
{"CAS":"66722-44-9","Substance Name":"Bisoprolol","IUPAC Name":"1-[(Propan-2-yl)amino]-3-[4-({2-[(propan-2-yl)oxy]ethoxy}methyl)phenoxy]propan-2-ol","Molecular Formula":"C18H31NO4","SMILES":"CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1","InChI":"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3","InChIKey":"VHYCDWMUTMEGQY-UHFFFAOYSA-N","Average Mass":325.449,"Monoisotopic Mass":325.22531}
{"CAS":"27035-30-9","Substance Name":"Oxametacin","IUPAC Name":"2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-hydroxyacetamide","Molecular Formula":"C19H17ClN2O4","SMILES":"COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)NO","InChI":"InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)","InChIKey":"AJRNYCDWNITGHF-UHFFFAOYSA-N","Average Mass":372.81,"Monoisotopic Mass":372.08769}
{"CAS":"796967-16-3","Substance Name":"Linifanib","IUPAC Name":"N-[4-(3-Amino-1H-indazol-4-yl)phenyl]-N'-(2-fluoro-5-methylphenyl)urea","Molecular Formula":"C21H18FN5O","SMILES":"CC1=CC(NC(=O)NC2=CC=C(C=C2)C2=C3C(N)=NNC3=CC=C2)=C(F)C=C1","InChI":"InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)","InChIKey":"MPVGZUGXCQEXTM-UHFFFAOYSA-N","Average Mass":375.407,"Monoisotopic Mass":375.14954}
{"CAS":"36478-76-9","Substance Name":"Uranyl nitrate"}
{"CAS":"9001-22-3","Substance Name":".beta.-Glucosidase"}
{"CAS":"814-91-5","Substance Name":"Copper(II) oxalate","IUPAC Name":"Copper(2+) ethanedioate","Molecular Formula":"C2CuO4","SMILES":"[Cu++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Cu/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"QYCVHILLJSYYBD-UHFFFAOYSA-L","Average Mass":151.564,"Monoisotopic Mass":150.90926}
{"CAS":"82642-19-1","Substance Name":"Lanthanum gallium silicate"}
{"CAS":"601-58-1","Substance Name":"Stigmastane","IUPAC Name":"Stigmastane","Molecular Formula":"C29H52","SMILES":"CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C","InChI":"InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1","InChIKey":"GKBHKNPLNHLYHT-LWQAOISPSA-N","Average Mass":400.735,"Monoisotopic Mass":400.4069}
{"CAS":"101345-66-8","Substance Name":"Furanylfentanyl","Molecular Formula":"C24H26N2O2","SMILES":"O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC=CO1","InChI":"InChI=1S/C24H26N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2","InChIKey":"FZJVHWISUGFFQV-UHFFFAOYSA-N","Average Mass":374.484,"Monoisotopic Mass":374.19943}
{"CAS":"656820-32-5","Substance Name":"Reversine","IUPAC Name":"N~6~-Cyclohexyl-N~2~-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine","Molecular Formula":"C21H27N7O","SMILES":"C1CCC(CC1)NC1=NC(NC2=CC=C(C=C2)N2CCOCC2)=NC2=C1N=CN2","InChI":"InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)","InChIKey":"ZFLJHSQHILSNCM-UHFFFAOYSA-N","Average Mass":393.495,"Monoisotopic Mass":393.22771}
{"CAS":"1094424-37-9","Substance Name":"2C-B-BZP","IUPAC Name":"1-[(4-Bromo-2,5-dimethoxyphenyl)methyl]piperazine","Molecular Formula":"C13H19BrN2O2","SMILES":"COC1=CC(Br)=C(OC)C=C1CN1CCNCC1","InChI":"InChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3","InChIKey":"OHXVYXBOJDDYJS-UHFFFAOYSA-N","Average Mass":315.211,"Monoisotopic Mass":314.06299}
{"CAS":"126-33-0","Substance Name":"Sulfolane","IUPAC Name":"1lambda~6~-Thiolane-1,1-dione","Molecular Formula":"C4H8O2S","SMILES":"O=S1(=O)CCCC1","InChI":"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","InChIKey":"HXJUTPCZVOIRIF-UHFFFAOYSA-N","Average Mass":120.17,"Monoisotopic Mass":120.0245}
{"CAS":"12772-57-5","Substance Name":"Radicicol","IUPAC Name":"(2Z,4E)-8-Chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione","Molecular Formula":"C18H17ClO6","SMILES":"CC1CC2OC2\\C=C/C=C/C(=O)CC2=C(Cl)C(O)=CC(O)=C2C(=O)O1","InChI":"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-","InChIKey":"WYZWZEOGROVVHK-HZDAAVBUSA-N","Average Mass":364.78,"Monoisotopic Mass":364.07137}
{"CAS":"2309383-11-5","Substance Name":"Tetramethylcyclopropylfentanyl","Molecular Formula":"C27H36N2O","SMILES":"CC1(C)C(C(=O)N(C2CCN(CCC3=CC=CC=C3)CC2)C2=CC=CC=C2)C1(C)C","InChI":"InChI=1S/C27H36N2O/c1-26(2)24(27(26,3)4)25(30)29(22-13-9-6-10-14-22)23-16-19-28(20-17-23)18-15-21-11-7-5-8-12-21/h5-14,23-24H,15-20H2,1-4H3","InChIKey":"BYCDHAVFKDTVAM-UHFFFAOYSA-N","Average Mass":404.598,"Monoisotopic Mass":404.28276}
{"CAS":"283-66-9","Substance Name":"Hexamethylenetriperoxidediamine","IUPAC Name":"3,4,8,9,12,13-Hexaoxa-1,6-diazabicyclo[4.4.4]tetradecane","Molecular Formula":"C6H12N2O6","SMILES":"C1OOCN2COOCN1COOC2","InChI":"InChI=1S/C6H12N2O6/c1-7-2-11-13-5-8(4-10-9-1)6-14-12-3-7/h1-6H2","InChIKey":"HMWPNDNFTFSCEB-UHFFFAOYSA-N","Average Mass":208.17,"Monoisotopic Mass":208.06954}
{"CAS":"22131-35-7","Substance Name":"Butalamine","IUPAC Name":"N~1~,N~1~-Dibutyl-N~2~-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine","Molecular Formula":"C18H28N4O","SMILES":"CCCCN(CCCC)CCNC1=NC(=NO1)C1=CC=CC=C1","InChI":"InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)","InChIKey":"VYWQZAARVNRSTR-UHFFFAOYSA-N","Average Mass":316.449,"Monoisotopic Mass":316.22631}
{"CAS":"NOCAS_1319277","Substance Name":"Potassium dimanganate(III)","IUPAC Name":"Manganese(3+) potassium oxide (1/3/3)","Molecular Formula":"K6Mn2O6","SMILES":"[O--].[O--].[O--].[O--].[O--].[O--].[K+].[K+].[K+].[K+].[K+].[K+].[Mn+3].[Mn+3]","InChI":"InChI=1S/6K.2Mn.6O/q6*+1;2*+3;6*-2","InChIKey":"UXOXVZBXGUUTNN-UHFFFAOYSA-N","Average Mass":440.46,"Monoisotopic Mass":439.62781}
{"CAS":"52485-79-7","Substance Name":"Buprenorphine","IUPAC Name":"(18R)-17-(Cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-5alpha,6beta,14beta-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol","Molecular Formula":"C29H41NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@H](C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C","InChI":"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1","InChIKey":"RMRJXGBAOAMLHD-IHFGGWKQSA-N","Average Mass":467.65,"Monoisotopic Mass":467.30356}
{"CAS":"73835-17-3","Substance Name":"S-[2-(Diisopropylamino)ethyl] O-ethyl ethylphosphonothioate","IUPAC Name":"S-{2-[Di(propan-2-yl)amino]ethyl} O-ethyl ethylphosphonothioate","Molecular Formula":"C12H28NO2PS","SMILES":"CCOP(=O)(CC)SCCN(C(C)C)C(C)C","InChI":"InChI=1/C12H28NO2PS/c1-7-15-16(14,8-2)17-10-9-13(11(3)4)12(5)6/h11-12H,7-10H2,1-6H3","InChIKey":"KQIZEWYIQBLXPT-UHFFFAOYSA-N","Average Mass":281.39,"Monoisotopic Mass":281.15784}
{"CAS":"62996-38-7","Substance Name":"Zetekitoxin AB","Molecular Formula":"C16H24N8O12S","SMILES":"[H]N=C1N[C@@]23[C@H]([C@H]4NC(=N[H])N2C[C@@](C[C@H]2[C@@H](CO)CON2C4=O)(OS(O)(=O)=O)C3(O)O)N1COC(=O)NO","InChI":"InChI=1S/C16H24N8O12S/c17-11-19-8-9-15(20-12(18)22(9)5-34-13(27)21-30)16(28,29)14(4-23(11)15,36-37(31,32)33)1-7-6(2-25)3-35-24(7)10(8)26/h6-9,25,28-30H,1-5H2,(H2,17,19)(H2,18,20)(H,21,27)(H,31,32,33)/t6-,7-,8+,9?,14+,15-/m0/s1","InChIKey":"BJJIKPMJNDTIHW-UXZOZXACSA-N","Average Mass":552.47,"Monoisotopic Mass":552.12344}
{"CAS":"7787-64-6","Substance Name":"Bismuth triiodide","IUPAC Name":"Triiodobismuthane","Molecular Formula":"BiI3","SMILES":"I[Bi](I)I","InChI":"InChI=1S/Bi.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"KOECRLKKXSXCPB-UHFFFAOYSA-K","Average Mass":589.6938,"Monoisotopic Mass":589.69381}
{"CAS":"60816-56-0","Substance Name":"Polonium dichloride","Molecular Formula":"Cl2Po","SMILES":"[Cl-].[Cl-].[Po++]","InChI":"InChI=1S/2ClH.Po/h2*1H;/q;;+2/p-2","InChIKey":"DUSGZPHDYXXYGD-UHFFFAOYSA-L","Average Mass":279.9,"Monoisotopic Mass":278.938}
{"CAS":"506-26-3","Substance Name":"Gamolenic acid","IUPAC Name":"(6Z,9Z,12Z)-Octadeca-6,9,12-trienoic acid","Molecular Formula":"C18H30O2","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O","InChI":"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-","InChIKey":"VZCCETWTMQHEPK-QNEBEIHSSA-N","Average Mass":278.436,"Monoisotopic Mass":278.22458}
{"CAS":"72393-03-4","Substance Name":"Fagopyrine","IUPAC Name":"1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di(piperidin-2-yl)phenanthro[1,10,9,8-opqra]perylene-7,14-dione","Molecular Formula":"C40H34N2O8","SMILES":"CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12","InChI":"InChI=1/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3","InChIKey":"ROFJUMITFMRBRF-UHFFFAOYSA-N","Average Mass":670.718,"Monoisotopic Mass":670.23152}
{"CAS":"78088-46-7","Substance Name":"Tabilautide","IUPAC Name":"N-Dodecanoyl-L-alanyl-N-[(1S,5S)-5,6-diamino-1-carboxy-6-oxohexyl]-D-glutamine","Molecular Formula":"C27H49N5O8","SMILES":"CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](N)C(N)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C27H49N5O8/c1-3-4-5-6-7-8-9-10-11-15-22(33)30-18(2)25(36)32-21(27(39)40)16-17-23(34)31-20(26(37)38)14-12-13-19(28)24(29)35/h18-21H,3-17,28H2,1-2H3,(H2,29,35)(H,30,33)(H,31,34)(H,32,36)(H,37,38)(H,39,40)/t18-,19-,20-,21+/m0/s1","InChIKey":"TUNXCNXMSJZNPO-XSDIEEQYSA-N","Average Mass":571.716,"Monoisotopic Mass":571.35811}
{"CAS":"61105-51-9","Substance Name":"Bryoamaride","IUPAC Name":"(4R)-16alpha,20,25-Trihydroxy-9alpha,10,14-trimethyl-1,11,22-trioxo-8beta-4,9-cyclo-9,10-secocholesta-2,5-dien-2-yl beta-D-glucopyranoside","Molecular Formula":"C36H54O12","SMILES":"[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(C)(O)C(=O)CCC(C)(C)O","InChI":"InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1","InChIKey":"QCAZYVAEXLGYLV-HPCBBFKLSA-N","Average Mass":678.816,"Monoisotopic Mass":678.36153}
{"CAS":"513-36-0","Substance Name":"Propane, 1-chloro-2-methyl-","IUPAC Name":"1-Chloro-2-methylpropane","Molecular Formula":"C4H9Cl","SMILES":"CC(C)CCl","InChI":"InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3","InChIKey":"QTBFPMKWQKYFLR-UHFFFAOYSA-N","Average Mass":92.57,"Monoisotopic Mass":92.03928}
{"CAS":"334824-43-0","Substance Name":"Magnesium taurate","Molecular Formula":"C4H12MgN2O6S2","SMILES":"[Mg++].NCCS([O-])(=O)=O.NCCS([O-])(=O)=O","InChI":"InChI=1S/2C2H7NO3S.Mg/c2*3-1-2-7(4,5)6;/h2*1-3H2,(H,4,5,6);/q;;+2/p-2","InChIKey":"YZURQOBSFRVSEB-UHFFFAOYSA-L","Average Mass":272.57,"Monoisotopic Mass":271.99872}
{"CAS":"5625-37-6","Substance Name":"1,4-Piperazinediethanesulfonic acid","IUPAC Name":"2,2'-(Piperazine-1,4-diyl)di(ethane-1-sulfonic acid)","Molecular Formula":"C8H18N2O6S2","SMILES":"OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1","InChI":"InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)","InChIKey":"IHPYMWDTONKSCO-UHFFFAOYSA-N","Average Mass":302.36,"Monoisotopic Mass":302.06063}
{"CAS":"501925-31-1","Substance Name":"N-(5-Chloro-2,4-dimethoxyphenyl)-N′-(5-methyl-3-isoxazolyl)urea","IUPAC Name":"N-(5-Chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)urea","Molecular Formula":"C13H14ClN3O4","SMILES":"COC1=CC(OC)=C(NC(=O)NC2=NOC(C)=C2)C=C1Cl","InChI":"InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)","InChIKey":"CEIIEALEIHQDBX-UHFFFAOYSA-N","Average Mass":311.72,"Monoisotopic Mass":311.06728}
{"CAS":"67432-21-7","Substance Name":"Acetic acid, [3-methyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylidene]-, ethyl ester, (Z)-","IUPAC Name":"Ethyl (2Z)-[3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate","Molecular Formula":"C13H20N2O3S","SMILES":"CCOC(=O)\\C=C1/SC(N2CCCCC2)C(=O)N1C","InChI":"InChI=1/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3/b10-9-","InChIKey":"ZCKKHYXUQFTBIK-KTKRTIGZSA-N","Average Mass":284.37,"Monoisotopic Mass":284.11946}
{"CAS":"1020518-89-1","Substance Name":"2-(3,4,5-Trimethoxyphenyl)(2,2-2H2)ethanamine","IUPAC Name":"2-(3,4,5-Trimethoxyphenyl)(2,2-~2~H_2_)ethan-1-amine","Molecular Formula":"C11H15D2NO3","SMILES":"[2H]C([2H])(CN)C1=CC(OC)=C(OC)C(OC)=C1","InChI":"InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3/i4D2","InChIKey":"RHCSKNNOAZULRK-APZFVMQVSA-N","Average Mass":213.273,"Monoisotopic Mass":213.1334}
{"CAS":"60871-72-9","Substance Name":"Poly(p-phenylene-2,6-benzobisoxazole)","Molecular Formula":"(C14H6N2O2)n","SMILES":"*-C1=NC2=C(O1)C=C1OC(=NC1=C2)C1=CC=C(-*)C=C1 |$star_e;;;;;;;;;;;;;;;;;star_e;;$,c:3,10,13,21,t:1,7,16,18,lp:2:1,5:2,8:2,10:1,Sg:n:0,17,14,19,15,18,16,13,2,1,5,8,9,10,4,3,6,12,7,11::ht|"}
{"CAS":"78995-10-5","Substance Name":"beta-Hydroxyfentanyl","IUPAC Name":"N-[1-(2-Hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide","Molecular Formula":"C22H28N2O2","SMILES":"CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3","InChIKey":"JEFVHLMGRUJLET-UHFFFAOYSA-N","Average Mass":352.478,"Monoisotopic Mass":352.21508}
{"CAS":"57743-63-2","Substance Name":"3,6-Dimethyl-3alpha,4,5,7alpha-tetrahydro-1-benzofuran-2(3H)-one","IUPAC Name":"3,6-Dimethyl-3a,4,5,7a-tetrahydro-1-benzofuran-2(3H)-one","Molecular Formula":"C10H14O2","SMILES":"CC1C2CCC(C)=CC2OC1=O","InChI":"InChI=1/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3","InChIKey":"NQWBFQXRASPNLB-UHFFFAOYSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"71774-08-8","Substance Name":"(5S,6E,8Z,11Z,14Z)-5-Hydroperoxy-6,8,11,14-eicosatetraenoic acid","IUPAC Name":"(5S,6E,8Z,11Z,14Z)-5-Hydroperoxyicosa-6,8,11,14-tetraenoic acid","Molecular Formula":"C20H32O4","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC(O)=O)OO","InChI":"InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1","InChIKey":"JNUUNUQHXIOFDA-JGKLHWIESA-N","Average Mass":336.472,"Monoisotopic Mass":336.23006}
{"CAS":"82034-46-6","Substance Name":"Loteprednol etabonate","IUPAC Name":"Chloromethyl 17alpha-[(ethoxycarbonyl)oxy]-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate","Molecular Formula":"C24H31ClO7","SMILES":"CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)OCCl","InChI":"InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1","InChIKey":"DMKSVUSAATWOCU-HROMYWEYSA-N","Average Mass":466.96,"Monoisotopic Mass":466.17583}
{"CAS":"140715-87-3","Substance Name":"(-)-Fumiquinazoline E","IUPAC Name":"(1R,4R)-4-{[(2S,9S,9aS)-9-Hydroxy-2-methyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-1-methoxy-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione","Molecular Formula":"C25H25N5O5","SMILES":"[H][C@]12N[C@@H](C)C(=O)N1C1=C(C=CC=C1)[C@@]2(O)C[C@@]1([H])N2C(=O)C3=C(C=CC=C3)N=C2[C@](C)(NC1=O)OC","InChI":"InChI=1S/C25H25N5O5/c1-13-20(32)29-17-11-7-5-9-15(17)25(34,23(29)26-13)12-18-19(31)28-24(2,35-3)22-27-16-10-6-4-8-14(16)21(33)30(18)22/h4-11,13,18,23,26,34H,12H2,1-3H3,(H,28,31)/t13-,18+,23-,24+,25-/m0/s1","InChIKey":"MUUBSMIWCJLEGK-HBLJGDDGSA-N","Average Mass":475.505,"Monoisotopic Mass":475.18557}
{"CAS":"850649-61-5","Substance Name":"Alogliptin","IUPAC Name":"2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile","Molecular Formula":"C18H21N5O2","SMILES":"CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=CC=CC=C2C#N)C1=O","InChI":"InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1","InChIKey":"ZSBOMTDTBDDKMP-OAHLLOKOSA-N","Average Mass":339.399,"Monoisotopic Mass":339.16953}
{"CAS":"28789-35-7","Substance Name":"Nordihydrocapsaicin","IUPAC Name":"N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide","Molecular Formula":"C17H27NO3","SMILES":"COC1=CC(CNC(=O)CCCCCC(C)C)=CC=C1O","InChI":"InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)","InChIKey":"VQEONGKQWIFHMN-UHFFFAOYSA-N","Average Mass":293.407,"Monoisotopic Mass":293.19909}
{"CAS":"915296-00-3","Substance Name":"Elotuzumab"}
{"CAS":"659730-32-2","Substance Name":"AMG-517","IUPAC Name":"N-[4-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide","Molecular Formula":"C20H13F3N4O2S","SMILES":"CC(=O)NC1=NC2=C(OC3=NC=NC(=C3)C3=CC=C(C=C3)C(F)(F)F)C=CC=C2S1","InChI":"InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)","InChIKey":"YUTIXVXZQIQWGY-UHFFFAOYSA-N","Average Mass":430.41,"Monoisotopic Mass":430.07113}
{"CAS":"89-86-1","Substance Name":"2,4-Dihydroxybenzoic acid","IUPAC Name":"2,4-Dihydroxybenzoic acid","Molecular Formula":"C7H6O4","SMILES":"OC(=O)C1=CC=C(O)C=C1O","InChI":"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","InChIKey":"UIAFKZKHHVMJGS-UHFFFAOYSA-N","Average Mass":154.121,"Monoisotopic Mass":154.02661}
{"CAS":"NOCAS_1029267","Substance Name":"(2beta,3alpha,5alpha)-2-(2,2-Dimethyl-4-morpholinyl)-3-hydroxy-11,20-dioxopregnan-21-yl methanesulfonate","Molecular Formula":"C28H45NO7S","SMILES":"C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@H](C[C@]34C)N3CCOC(C)(C)C3)[C@@H]1CC[C@@H]2C(=O)COS(C)(=O)=O","InChI":"InChI=1S/C28H45NO7S/c1-26(2)16-29(10-11-35-26)21-13-27(3)17(12-22(21)30)6-7-18-19-8-9-20(24(32)15-36-37(5,33)34)28(19,4)14-23(31)25(18)27/h17-22,25,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22-,25+,27-,28-/m0/s1","InChIKey":"SUCBEQDWLIEMEH-JDOQEMNXSA-N","Average Mass":539.73,"Monoisotopic Mass":539.29167}
{"CAS":"107-32-4","Substance Name":"Performic Acid","Molecular Formula":"CH2O3","SMILES":"OOC=O","InChI":"InChI=1S/CH2O3/c2-1-4-3/h1,3H","InChIKey":"SCKXCAADGDQQCS-UHFFFAOYSA-N","Average Mass":62.024,"Monoisotopic Mass":62.00039}
{"CAS":"37338-80-0","Substance Name":"(2,2'-Bipyridine)-3,3',4,4'-tetrol, 1,1'-dioxide","IUPAC Name":"1,1'-Dioxo[2,2'-bi-1lambda~5~-pyridine]-3,3',4,4'-tetrol","Molecular Formula":"C10H8N2O6","SMILES":"OC1=CC=N(=O)C(=C1O)C1=N(=O)C=CC(O)=C1O","InChI":"InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,13-16H","InChIKey":"JEWWXPOUSBVQKG-UHFFFAOYSA-N","Average Mass":252.182,"Monoisotopic Mass":252.03824}
{"CAS":"89-56-5","Substance Name":"5-Methylsalicylic acid","IUPAC Name":"2-Hydroxy-5-methylbenzoic acid","Molecular Formula":"C8H8O3","SMILES":"CC1=CC(C(O)=O)=C(O)C=C1","InChI":"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","InChIKey":"DLGBEGBHXSAQOC-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"54-12-6","Substance Name":"DL-Tryptophan","IUPAC Name":"Tryptophan","Molecular Formula":"C11H12N2O2","SMILES":"NC(CC1=CNC2=CC=CC=C12)C(O)=O","InChI":"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)","InChIKey":"QIVBCDIJIAJPQS-UHFFFAOYSA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"73080-51-0","Substance Name":"Repirinast","IUPAC Name":"3-Methylbutyl 7,8-dimethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-2-carboxylate","Molecular Formula":"C20H21NO5","SMILES":"CC(C)CCOC(=O)C1=CC(=O)C2=C(O1)C1=C(NC2=O)C(C)=C(C)C=C1","InChI":"InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)","InChIKey":"NFQIAEMCQGTTIR-UHFFFAOYSA-N","Average Mass":355.39,"Monoisotopic Mass":355.14197}
{"CAS":"52-43-7","Substance Name":"Allobarbital","IUPAC Name":"5,5-Di(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C10H12N2O3","SMILES":"C=CCC1(CC=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)","InChIKey":"FDQGNLOWMMVRQL-UHFFFAOYSA-N","Average Mass":208.217,"Monoisotopic Mass":208.08479}
{"CAS":"14040-32-5","Substance Name":"Cobalt(3+) chloride 1,2-ethanediamine (1:3:2)","Molecular Formula":"C4H19Cl3CoN4","SMILES":"[Cl-].[Cl-].[Cl-].[CoH3+3].NCCN.NCCN","InChI":"InChI=1S/2C2H8N2.3ClH.Co.3H/c2*3-1-2-4;;;;;;;/h2*1-4H2;3*1H;;;;/q;;;;;+3;;;/p-3","InChIKey":"CFDKYKJOVQUICS-UHFFFAOYSA-K","Average Mass":288.51,"Monoisotopic Mass":287.00072}
{"CAS":"10544-73-7","Substance Name":"Nitrogen trioxide","IUPAC Name":"N-Oxonitramide","Molecular Formula":"N2O3","SMILES":"[O-][N+](=O)N=O","InChI":"InChI=1S/N2O3/c3-1-2(4)5","InChIKey":"LZDSILRDTDCIQT-UHFFFAOYSA-N","Average Mass":76.011,"Monoisotopic Mass":75.99089}
{"CAS":"463-77-4","Substance Name":"Carbamic acid","IUPAC Name":"Carbamic acid","Molecular Formula":"CH3NO2","SMILES":"NC(O)=O","InChI":"InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)","InChIKey":"KXDHJXZQYSOELW-UHFFFAOYSA-N","Average Mass":61.04,"Monoisotopic Mass":61.01638}
{"CAS":"206260-33-5","Substance Name":"Irampanel","IUPAC Name":"N,N-Dimethyl-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethan-1-amine","Molecular Formula":"C18H19N3O2","SMILES":"CN(C)CCOC1=CC=CC=C1C1=NC(=NO1)C1=CC=CC=C1","InChI":"InChI=1S/C18H19N3O2/c1-21(2)12-13-22-16-11-7-6-10-15(16)18-19-17(20-23-18)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3","InChIKey":"QZULPCPLWGCGSL-UHFFFAOYSA-N","Average Mass":309.369,"Monoisotopic Mass":309.14773}
{"CAS":"19388-87-5","Substance Name":"Taurolidine","IUPAC Name":"4,4'-Methylenedi(1lambda~6~,2,4-thiadiazinane-1,1-dione)","Molecular Formula":"C7H16N4O4S2","SMILES":"O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1","InChI":"InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2","InChIKey":"AJKIRUJIDFJUKJ-UHFFFAOYSA-N","Average Mass":284.35,"Monoisotopic Mass":284.0613}
{"CAS":"1253641-65-4","Substance Name":"TM-38837","IUPAC Name":"1-(2,4-Dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-5-(5-{[4-(trifluoromethyl)phenyl]ethynyl}thiophen-2-yl)-1H-pyrazole-3-carboxamide","Molecular Formula":"C30H25Cl2F3N4OS","SMILES":"CCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(S1)C#CC1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)","InChIKey":"VQOCBFYUDSBDCZ-UHFFFAOYSA-N","Average Mass":617.51,"Monoisotopic Mass":616.10782}
{"CAS":"21725-46-2","Substance Name":"Cyanazine","IUPAC Name":"2-{[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile","Molecular Formula":"C9H13ClN6","SMILES":"CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1","InChI":"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","InChIKey":"MZZBPDKVEFVLFF-UHFFFAOYSA-N","Average Mass":240.7,"Monoisotopic Mass":240.08902}
{"CAS":"17631-68-4","Substance Name":"Tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate-O,O')europium","IUPAC Name":"Europium(3+) tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)","Molecular Formula":"C30H30EuF21O6","SMILES":"[Eu+3].CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/3C10H11F7O2.Eu/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3","InChIKey":"PTQJQBFRLLGICD-UHFFFAOYSA-K","Average Mass":1037.494,"Monoisotopic Mass":1038.09195}
{"CAS":"330-55-2","Substance Name":"Linuron","IUPAC Name":"N'-(3,4-Dichlorophenyl)-N-methoxy-N-methylurea","Molecular Formula":"C9H10Cl2N2O2","SMILES":"CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)","InChIKey":"XKJMBINCVNINCA-UHFFFAOYSA-N","Average Mass":249.09,"Monoisotopic Mass":248.01193}
{"CAS":"12211-52-8","Substance Name":"Ammonium cyanide","IUPAC Name":"Ammonium cyanide","Molecular Formula":"CH4N2","SMILES":"[NH4+].[C-]#N","InChI":"InChI=1S/CN.H3N/c1-2;/h;1H3/q-1;/p+1","InChIKey":"ICAIHGOJRDCMHE-UHFFFAOYSA-O","Average Mass":44.057,"Monoisotopic Mass":44.03745}
{"CAS":"496-15-1","Substance Name":"Indoline","IUPAC Name":"2,3-Dihydro-1H-indole","Molecular Formula":"C8H9N","SMILES":"C1CC2=CC=CC=C2N1","InChI":"InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2","InChIKey":"LPAGFVYQRIESJQ-UHFFFAOYSA-N","Average Mass":119.167,"Monoisotopic Mass":119.0735}
{"CAS":"10025-99-7","Substance Name":"Dipotassium tetrachloroplatinate","IUPAC Name":"Dipotassium tetrachloridoplatinate(2-)","Molecular Formula":"Cl4K2Pt","SMILES":"[K+].[K+].Cl[Pt--](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.2K.Pt/h4*1H;;;/q;;;;2*+1;+2/p-4","InChIKey":"RVRDLMCWUILSAH-UHFFFAOYSA-J","Average Mass":415.08,"Monoisotopic Mass":412.76762}
{"CAS":"121-29-9","Substance Name":"Pyrethrin II","IUPAC Name":"(1S)-2-Methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C22H28O5","SMILES":"COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C","InChI":"InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1","InChIKey":"VJFUPGQZSXIULQ-XIGJTORUSA-N","Average Mass":372.461,"Monoisotopic Mass":372.19367}
{"CAS":"78218-09-4","Substance Name":"Dazoxiben","IUPAC Name":"4-[2-(1H-Imidazol-1-yl)ethoxy]benzoic acid","Molecular Formula":"C12H12N2O3","SMILES":"OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1","InChI":"InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)","InChIKey":"XQGZSYKGWHUSDH-UHFFFAOYSA-N","Average Mass":232.239,"Monoisotopic Mass":232.08479}
{"CAS":"112-88-9","Substance Name":"1-Octadecene","IUPAC Name":"Octadec-1-ene","Molecular Formula":"C18H36","SMILES":"CCCCCCCCCCCCCCCCC=C","InChI":"InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3","InChIKey":"CCCMONHAUSKTEQ-UHFFFAOYSA-N","Average Mass":252.486,"Monoisotopic Mass":252.2817}
{"CAS":"8001-02-3","Substance Name":"Corticosteroids"}
{"CAS":"117545-11-6","Substance Name":"Bimakalim","IUPAC Name":"2,2-Dimethyl-4-(2-oxopyridin-1(2H)-yl)-2H-1-benzopyran-6-carbonitrile","Molecular Formula":"C17H14N2O2","SMILES":"CC1(C)OC2=C(C=C(C=C2)C#N)C(=C1)N1C=CC=CC1=O","InChI":"InChI=1S/C17H14N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-9-12(11-18)6-7-15(13)21-17/h3-10H,1-2H3","InChIKey":"JTVSKASWNROQQF-UHFFFAOYSA-N","Average Mass":278.311,"Monoisotopic Mass":278.10553}
{"CAS":"17501-44-9","Substance Name":"Tetrakis(pentane-2,4-dionato-O,O')zirconium","IUPAC Name":"Zirconium(4+) tetrakis(2,4-dioxopentan-3-ide)","Molecular Formula":"C20H28O8Zr","SMILES":"[Zr+4].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/4C5H7O2.Zr/c4*1-4(6)3-5(2)7;/h4*3H,1-2H3;/q4*-1;+4","InChIKey":"DFPGFWYWSAYLCW-UHFFFAOYSA-N","Average Mass":487.66,"Monoisotopic Mass":486.08312}
{"CAS":"14504-73-5","Substance Name":"Tritoqualine","IUPAC Name":"7-Amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one","Molecular Formula":"C26H32N2O8","SMILES":"CCOC1=C2C(OC(=O)C2=C(N)C(OCC)=C1OCC)C1N(C)CCC2=CC3=C(OCO3)C(OC)=C12","InChI":"InChI=1/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3","InChIKey":"IRGJVQIJENCTQF-UHFFFAOYSA-N","Average Mass":500.548,"Monoisotopic Mass":500.21587}
{"CAS":"2922-42-1","Substance Name":"3-Dehydroshikimic acid","Molecular Formula":"C7H8O5","SMILES":"O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O","InChI":"InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/s2","InChIKey":"SLWWJZMPHJJOPH-IOMOGOHMNA-N","Average Mass":172.136,"Monoisotopic Mass":172.03717}
{"CAS":"7558-63-6","Substance Name":"L-Glutamic acid ammonium salt","IUPAC Name":"Ammonium (2S)-2-amino-4-carboxybutanoate","Molecular Formula":"C5H12N2O4","SMILES":"[NH4+].N[C@@H](CCC(O)=O)C([O-])=O","InChI":"InChI=1S/C5H9NO4.H3N/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3/t3-;/m0./s1","InChIKey":"PHKGGXPMPXXISP-DFWYDOINSA-N","Average Mass":164.161,"Monoisotopic Mass":164.07971}
{"CAS":"4080-31-3","Substance Name":"N-(3-Chloroallyl)hexaminium chloride","IUPAC Name":"1-(3-Chloroprop-2-en-1-yl)-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decan-1-ium chloride","Molecular Formula":"C9H16Cl2N4","SMILES":"[Cl-].ClC=CC[N+]12CN3CN(CN(C3)C1)C2","InChI":"InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1","InChIKey":"UKHVLWKBNNSRRR-UHFFFAOYSA-M","Average Mass":251.16,"Monoisotopic Mass":250.0752}
{"CAS":"1233231-30-5","Substance Name":"(2S)-2-(((3-Cyclobutyl-5-(3,4,5-trifluorophenoxy)-3H-imidazo(4,5-b)pyridin-2-yl)methyl)amino)propanamide","Molecular Formula":"C20H20F3N5O2","SMILES":"C[C@H](NCC1=NC2=CC=C(OC3=CC(F)=C(F)C(F)=C3)N=C2N1C1CCC1)C(N)=O","InChI":"InChI=1/C20H20F3N5O2/c1-10(19(24)29)25-9-16-26-15-5-6-17(27-20(15)28(16)11-3-2-4-11)30-12-7-13(21)18(23)14(22)8-12/h5-8,10-11,25H,2-4,9H2,1H3,(H2,24,29)/t10-/s2","InChIKey":"HHXCJIMPEJSJTG-UEQNJFAPNA-N","Average Mass":419.408,"Monoisotopic Mass":419.15691}
{"CAS":"1257326-24-1","Substance Name":"1-Phenyl-3-(2-piperidinylmethyl)-2-imidazolidinone","Molecular Formula":"C15H21N3O","SMILES":"O=C1N(CC2CCCCN2)CCN1C1=CC=CC=C1","InChI":"InChI=1/C15H21N3O/c19-15-17(12-13-6-4-5-9-16-13)10-11-18(15)14-7-2-1-3-8-14/h1-3,7-8,13,16H,4-6,9-12H2","InChIKey":"MGPOBHIJMZQPIK-UHFFFAOYNA-N","Average Mass":259.353,"Monoisotopic Mass":259.16846}
{"CAS":"70-07-5","Substance Name":"Mephenoxalone","IUPAC Name":"5-[(2-Methoxyphenoxy)methyl]-1,3-oxazolidin-2-one","Molecular Formula":"C11H13NO4","SMILES":"COC1=CC=CC=C1OCC1CNC(=O)O1","InChI":"InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)","InChIKey":"ZMNSRFNUONFLSP-UHFFFAOYSA-N","Average Mass":223.228,"Monoisotopic Mass":223.08446}
{"CAS":"3772-76-7","Substance Name":"Sulfamethomidine","IUPAC Name":"4-Amino-N-(6-methoxy-2-methylpyrimidin-4-yl)benzene-1-sulfonamide","Molecular Formula":"C12H14N4O3S","SMILES":"COC1=NC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1","InChI":"InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)","InChIKey":"QKLSCPPJEVXONT-UHFFFAOYSA-N","Average Mass":294.33,"Monoisotopic Mass":294.07866}
{"CAS":"22113-87-7","Substance Name":"Methylammonium nitrate","IUPAC Name":"Nitric acid--methanamine (1/1)","Molecular Formula":"CH6N2O3","SMILES":"CN.O[N+]([O-])=O","InChI":"InChI=1S/CH5N.HNO3/c1-2;2-1(3)4/h2H2,1H3;(H,2,3,4)","InChIKey":"PTIUDKQYXMFYAI-UHFFFAOYSA-N","Average Mass":94.07,"Monoisotopic Mass":94.03784}
{"CAS":"86147-04-8","Substance Name":"2-Azido-N,N-dimethylethanamine","IUPAC Name":"2-Azido-N,N-dimethylethan-1-amine","Molecular Formula":"C4H10N4","SMILES":"CN(C)CCN=[N+]=[N-]","InChI":"InChI=1S/C4H10N4/c1-8(2)4-3-6-7-5/h3-4H2,1-2H3","InChIKey":"XIXCIVDAWWCJJR-UHFFFAOYSA-N","Average Mass":114.152,"Monoisotopic Mass":114.09055}
{"CAS":"NOCAS_43813","Substance Name":"NAN 190","IUPAC Name":"2-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C23H27N3O3","SMILES":"COC1=CC=CC=C1N1CCN(CCCCN2C(=O)C3=C(C=CC=C3)C2=O)CC1","InChI":"InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3","InChIKey":"SJDOMIRMMUGQQK-UHFFFAOYSA-N","Average Mass":393.487,"Monoisotopic Mass":393.20524}
{"CAS":"4054-38-0","Substance Name":"Cyclohepta-1,3-diene","IUPAC Name":"Cyclohepta-1,3-diene","Molecular Formula":"C7H10","SMILES":"C1CC=CC=CC1","InChI":"InChI=1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2","InChIKey":"GWYPDXLJACEENP-UHFFFAOYSA-N","Average Mass":94.157,"Monoisotopic Mass":94.07825}
{"CAS":"9001-63-2","Substance Name":"Lysozyme"}
{"CAS":"120666-13-9","Substance Name":"Verkade base","IUPAC Name":"2,8,9-Trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane","Molecular Formula":"C9H21N4P","SMILES":"CN1CCN2CCN(C)P1N(C)CC2","InChI":"InChI=1S/C9H21N4P/c1-10-4-7-13-8-5-11(2)14(10)12(3)6-9-13/h4-9H2,1-3H3","InChIKey":"PCYSWBQHCWWSFW-UHFFFAOYSA-N","Average Mass":216.269,"Monoisotopic Mass":216.15038}
{"CAS":"82091-73-4","Substance Name":"Dichloro(pentamethylcyclopentadienyl)ruthenium dimer","Molecular Formula":"C20H30Cl4Ru2","SMILES":"Cl[Ru]Cl.Cl[Ru]Cl.Cc1c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c1C","Average Mass":614.4,"Monoisotopic Mass":613.91885}
{"CAS":"3638-64-0","Substance Name":"1-Nitroethylene","IUPAC Name":"Nitroethene","Molecular Formula":"C2H3NO2","SMILES":"[O-][N+](=O)C=C","InChI":"InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2","InChIKey":"RPMXALUWKZHYOV-UHFFFAOYSA-N","Average Mass":73.051,"Monoisotopic Mass":73.01638}
{"CAS":"121-82-4","Substance Name":"Cyclonite","IUPAC Name":"1,3,5-Trinitro-1,3,5-triazinane","Molecular Formula":"C3H6N6O6","SMILES":"[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2","InChIKey":"XTFIVUDBNACUBN-UHFFFAOYSA-N","Average Mass":222.117,"Monoisotopic Mass":222.03488}
{"CAS":"2002-28-0","Substance Name":"Ribulose-1,5 diphosphate","IUPAC Name":"1,5-Di-O-phosphono-D-ribulose","Molecular Formula":"C5H12O11P2","SMILES":"O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O","InChI":"InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1","InChIKey":"YAHZABJORDUQGO-NQXXGFSBSA-N","Average Mass":310.088,"Monoisotopic Mass":309.98548}
{"CAS":"607-85-2","Substance Name":"Benzoic acid, 2-hydroxy-, 1-methylethyl ester","IUPAC Name":"Propan-2-yl 2-hydroxybenzoate","Molecular Formula":"C10H12O3","SMILES":"CC(C)OC(=O)C1=CC=CC=C1O","InChI":"InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3","InChIKey":"YEULQIJMIOWCHB-UHFFFAOYSA-N","Average Mass":180.203,"Monoisotopic Mass":180.07864}
{"CAS":"796-29-2","Substance Name":"Ketimipramine","IUPAC Name":"5-[3-(Dimethylamino)propyl]-5,11-dihydro-10H-dibenzo[b,f]azepin-10-one","Molecular Formula":"C19H22N2O","SMILES":"CN(C)CCCN1C2=CC=CC=C2CC(=O)C2=CC=CC=C12","InChI":"InChI=1S/C19H22N2O/c1-20(2)12-7-13-21-17-10-5-3-8-15(17)14-19(22)16-9-4-6-11-18(16)21/h3-6,8-11H,7,12-14H2,1-2H3","InChIKey":"PXHIRIWYXDUSMR-UHFFFAOYSA-N","Average Mass":294.398,"Monoisotopic Mass":294.17321}
{"CAS":"2393-53-5","Substance Name":"3-(Benzoyloxy)estra-1,3,5(10)-trien-17-one","IUPAC Name":"17-Oxoestra-1(10),2,4-trien-3-yl benzoate","Molecular Formula":"C25H26O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)C4=CC=CC=C4)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C25H26O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-22H,7,9,11-14H2,1H3/t20-,21-,22+,25+/m1/s1","InChIKey":"HKUKRSLIEVXDMS-APDHKMKFSA-N","Average Mass":374.48,"Monoisotopic Mass":374.1882}
{"CAS":"133787-66-3","Substance Name":"1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propanamine","Molecular Formula":"C12H17NO2","SMILES":"CNC(C)CC1=CC2=C(OCCO2)C=C1","InChI":"InChI=1/C12H17NO2/c1-9(13-2)7-10-3-4-11-12(8-10)15-6-5-14-11/h3-4,8-9,13H,5-7H2,1-2H3","InChIKey":"UJKWLAZYSLJTKA-UHFFFAOYNA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"13453-07-1","Substance Name":"Gold trichloride","IUPAC Name":"Gold(3+) trichloride","Molecular Formula":"AuCl3","SMILES":"Cl[Au](Cl)Cl","InChI":"InChI=1S/Au.3ClH/h;3*1H/q+3;;;/p-3","InChIKey":"RJHLTVSLYWWTEF-UHFFFAOYSA-K","Average Mass":303.32,"Monoisotopic Mass":301.87313}
{"CAS":"639-97-4","Substance Name":"3-C-Hydroxymethyltetrose","IUPAC Name":"(2R)-2,3,4-Trihydroxy-3-(hydroxymethyl)butanal","Molecular Formula":"C5H10O5","SMILES":"OCC(O)(CO)[C@@H](O)C=O","InChI":"InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1","InChIKey":"AVGPOAXYRRIZMM-BYPYZUCNSA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"142741-24-0","Substance Name":"Conophylline"}
{"CAS":"38647-10-8","Substance Name":"Tripdiolide","Molecular Formula":"C20H24O7","SMILES":"[H][C@@]12O[C@]1(C(C)C)[C@@H](O)[C@]13O[C@H]1C[C@@]1([H])C4=C([C@@H](O)C[C@]1(C)[C@@]31O[C@@H]21)C(=O)OC4","InChI":"InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1","InChIKey":"PUJWFVBVNFXCHZ-SQEQANQOSA-N","Average Mass":376.405,"Monoisotopic Mass":376.1522}
{"CAS":"551-16-6","Substance Name":"6-Aminopenicillanic acid","IUPAC Name":"(2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C8H12N2O3S","SMILES":"CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1","InChIKey":"NGHVIOIJCVXTGV-ALEPSDHESA-N","Average Mass":216.26,"Monoisotopic Mass":216.05686}
{"CAS":"91-19-0","Substance Name":"Quinoxaline","IUPAC Name":"Quinoxaline","Molecular Formula":"C8H6N2","SMILES":"C1=CC2=C(C=C1)N=CC=N2","InChI":"InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H","InChIKey":"XSCHRSMBECNVNS-UHFFFAOYSA-N","Average Mass":130.15,"Monoisotopic Mass":130.0531}
{"CAS":"85-83-6","Substance Name":"C.I. Solvent Red 24","IUPAC Name":"1-({2-Methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl)naphthalen-2-ol","Molecular Formula":"C24H20N4O","SMILES":"CC1=CC=CC=C1N=NC1=CC(C)=C(C=C1)N=NC1=C(O)C=CC2=C1C=CC=C2","InChI":"InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3","InChIKey":"RCTGMCJBQGBLKT-UHFFFAOYSA-N","Average Mass":380.451,"Monoisotopic Mass":380.16371}
{"CAS":"61489-71-2","Substance Name":"Menotropins"}
{"CAS":"150208-42-7","Substance Name":"BD 1018","IUPAC Name":"(8aS)-2-[2-(3,4-Dichlorophenyl)ethyl]octahydropyrrolo[1,2-a]pyrazine","Molecular Formula":"C15H20Cl2N2","SMILES":"[H][C@@]12CCCN1CCN(CCC1=CC(Cl)=C(Cl)C=C1)C2","InChI":"InChI=1S/C15H20Cl2N2/c16-14-4-3-12(10-15(14)17)5-7-18-8-9-19-6-1-2-13(19)11-18/h3-4,10,13H,1-2,5-9,11H2/t13-/m0/s1","InChIKey":"IGVDQXLOMXGWKN-ZDUSSCGKSA-N","Average Mass":299.24,"Monoisotopic Mass":298.10035}
{"CAS":"13476-99-8","Substance Name":"Tris(acetylacetonato)vanadium(III)","IUPAC Name":"Vanadium(3+) tris(2,4-dioxopentan-3-ide)","Molecular Formula":"C15H21O6V","SMILES":"[V+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.V/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"ZVFSRLXFKIWGRT-UHFFFAOYSA-N","Average Mass":348.269,"Monoisotopic Mass":348.07777}
{"CAS":"486459-03-4","Substance Name":"4-Bromomethcathinone","IUPAC Name":"1-(4-Bromophenyl)-2-(methylamino)propan-1-one","Molecular Formula":"C10H12BrNO","SMILES":"CNC(C)C(=O)C1=CC=C(Br)C=C1","InChI":"InChI=1/C10H12BrNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3","InChIKey":"OOJXMFNDUXHDOV-UHFFFAOYSA-N","Average Mass":242.116,"Monoisotopic Mass":241.01023}
{"CAS":"28822-58-4","Substance Name":"Isobutylmethylxanthine","IUPAC Name":"1-Methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C10H14N4O2","SMILES":"CC(C)CN1C2=C(NC=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)","InChIKey":"APIXJSLKIYYUKG-UHFFFAOYSA-N","Average Mass":222.248,"Monoisotopic Mass":222.11168}
{"CAS":"88430-50-6","Substance Name":"Beraprost","IUPAC Name":"4-{(1R,2R,3aS,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoic acid","Molecular Formula":"C24H30O5","SMILES":"CC#CCC(C)[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@@H]2OC3=C(CCCC(O)=O)C=CC=C3[C@H]12","InChI":"InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1","InChIKey":"CTPOHARTNNSRSR-APJZLKAGSA-N","Average Mass":398.499,"Monoisotopic Mass":398.20932}
{"CAS":"85-18-7","Substance Name":"8-Chlorotheophylline","IUPAC Name":"8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C7H7ClN4O2","SMILES":"CN1C2=C(NC(Cl)=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)","InChIKey":"RYIGNEOBDRVTHA-UHFFFAOYSA-N","Average Mass":214.61,"Monoisotopic Mass":214.02575}
{"CAS":"2487-48-1","Substance Name":"7beta-Hydroxydehydroepiandrosterone","IUPAC Name":"3beta,7beta-Dihydroxyandrost-5-en-17-one","Molecular Formula":"C19H28O3","SMILES":"C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@]31C","InChI":"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15-,17-,18-,19-/m0/s1","InChIKey":"OLPSAOWBSPXZEA-GCNMQWDSSA-N","Average Mass":304.43,"Monoisotopic Mass":304.20385}
{"CAS":"1370468-36-2","Substance Name":"Elbasvir","IUPAC Name":"Methyl {(2S)-1-[(2S)-2-{4-[(6S)-10-{(2S)-2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-2H-imidazol-4-yl}-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4H-imidazol-2-yl}\npyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate","Molecular Formula":"C49H55N9O7","SMILES":"COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1N=CC(=N1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3C=NC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1","InChI":"InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,35,37-38,41-43,47H,10-11,14-15,20-21H2,1-6H3,(H,54,61)(H,55,62)/t35?,37-,38-,41-,42-,43?,47-/m0/s1","InChIKey":"UXXFHLOGQYUBLD-JFOPJMDSSA-N","Average Mass":882.035,"Monoisotopic Mass":881.42245}
{"CAS":"26988-72-7","Substance Name":"1-Methyl-DL-tryptophan","IUPAC Name":"1-Methyltryptophan","Molecular Formula":"C12H14N2O2","SMILES":"CN1C=C(CC(N)C(O)=O)C2=CC=CC=C12","InChI":"InChI=1/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)","InChIKey":"ZADWXFSZEAPBJS-UHFFFAOYSA-N","Average Mass":218.256,"Monoisotopic Mass":218.10553}
{"CAS":"200940-22-3","Substance Name":"5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide","IUPAC Name":"5-Methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide","Molecular Formula":"C22H19F3N4O2","SMILES":"CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC1=CC=C(OC2=CC=CN=C2C)N=C1","InChI":"InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)","InChIKey":"ZETBBVYSBABLHL-UHFFFAOYSA-N","Average Mass":428.415,"Monoisotopic Mass":428.14601}
{"CAS":"13410-01-0","Substance Name":"Sodium selenate","IUPAC Name":"Disodium selenate","Molecular Formula":"Na2O4Se","SMILES":"[Na+].[Na+].[O-][Se]([O-])(=O)=O","InChI":"InChI=1S/2Na.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"MHQOTKLEMKRJIR-UHFFFAOYSA-L","Average Mass":188.947,"Monoisotopic Mass":189.87572}
{"CAS":"56287-74-2","Substance Name":"Afloqualone","IUPAC Name":"6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4(3H)-one","Molecular Formula":"C16H14FN3O","SMILES":"CC1=C(C=CC=C1)N1C(CF)=NC2=C(C=C(N)C=C2)C1=O","InChI":"InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3","InChIKey":"VDOSWXIDETXFET-UHFFFAOYSA-N","Average Mass":283.306,"Monoisotopic Mass":283.11209}
{"CAS":"148700-85-0","Substance Name":"3-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-2-phenylpiperidine","IUPAC Name":"(2S,3S)-3-{[3,5-Bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine","Molecular Formula":"C20H19F6NO","SMILES":"[H][C@@]1(CCCN[C@@]1([H])C1=CC=CC=C1)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1","InChIKey":"FCDRFVCGMLUYPG-ROUUACIJSA-N","Average Mass":403.368,"Monoisotopic Mass":403.13708}
{"CAS":"36548-09-1","Substance Name":"Isocoproporphyrin","IUPAC Name":"3,3',3''-[3-(Carboxymethyl)-12-ethyl-8,13,17-trimethylporphyrin-2,7,18-triyl]tripropanoic acid","Molecular Formula":"C36H38N4O8","SMILES":"CCC1=C2NC(\\C=C3/N=C(/C=C4\\N\\C(=C/C5=N/C(=C\\2)/C(C)=C5CCC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C","InChI":"InChI=1S/C36H38N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-","InChIKey":"UHKZSWAPQUEURH-TXUIXYGZSA-N","Average Mass":654.72,"Monoisotopic Mass":654.26896}
{"CAS":"11138-66-2","Substance Name":"Corn sugar gum"}
{"CAS":"1404308-11-7","Substance Name":"Annonamine","Molecular Formula":"C19H22NO2","SMILES":"[H][C@]12CC3=C(C=CC=C3)C3=C(OC)C(O)=CC(CC[N+]1(C)C)=C23","InChI":"InChI=1S/C19H21NO2/c1-20(2)9-8-13-11-16(21)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/p+1/t15-/m1/s1","InChIKey":"WWSQXPANNACSIL-OAHLLOKOSA-O","Average Mass":296.389,"Monoisotopic Mass":296.16451}
{"CAS":"NOCAS_1030419","Substance Name":"Tetrafucol A","Molecular Formula":"C24H18O12","SMILES":"OC1=CC(O)=C(C(O)=C1)C1=C(O)C(=C(O)C=C1O)C1=C(O)C=C(O)C(=C1O)C1=C(O)C=C(O)C=C1O","InChI":"InChI=1S/C24H18O12/c25-7-1-9(27)17(10(28)2-7)19-13(31)5-15(33)21(23(19)35)22-16(34)6-14(32)20(24(22)36)18-11(29)3-8(26)4-12(18)30/h1-6,25-36H","InChIKey":"OZBVFMWAUXWMKV-UHFFFAOYSA-N","Average Mass":498.396,"Monoisotopic Mass":498.07983}
{"CAS":"66924-19-4","Substance Name":"1-[4-(3-Hydroxyphenyl)-1-methylpiperidin-4-yl]butan-1-one","IUPAC Name":"1-[4-(3-Hydroxyphenyl)-1-methylpiperidin-4-yl]butan-1-one","Molecular Formula":"C16H23NO2","SMILES":"CCCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1","InChI":"InChI=1S/C16H23NO2/c1-3-5-15(19)16(8-10-17(2)11-9-16)13-6-4-7-14(18)12-13/h4,6-7,12,18H,3,5,8-11H2,1-2H3","InChIKey":"VQISXVAQCJSTNS-UHFFFAOYSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"1898-66-4","Substance Name":"1,1-Diphenyl-2-picrylhydrazyl radical","IUPAC Name":"2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazinyl","Molecular Formula":"C18H12N5O6","SMILES":"[O-][N+](=O)C1=CC(=C([N]N(C2=CC=CC=C2)C2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C18H12N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H","InChIKey":"HHEAADYXPMHMCT-UHFFFAOYSA-N","Average Mass":394.323,"Monoisotopic Mass":394.07876}
{"CAS":"50679-08-8","Substance Name":"Terfenadine","IUPAC Name":"1-(4-tert-Butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol","Molecular Formula":"C32H41NO2","SMILES":"CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3","InChIKey":"GUGOEEXESWIERI-UHFFFAOYSA-N","Average Mass":471.685,"Monoisotopic Mass":471.31373}
{"CAS":"NOCAS_861510","Substance Name":"5,11-Diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol","IUPAC Name":"5,11-Diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol","Molecular Formula":"C22H24O2","SMILES":"CCC1CC2=C(C=CC(O)=C2)C2=C1C1=C(CC2CC)C=C(O)C=C1","InChI":"InChI=1/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3","InChIKey":"MASYAWHPJCQLSW-UHFFFAOYSA-N","Average Mass":320.432,"Monoisotopic Mass":320.17763}
{"CAS":"21564-17-0","Substance Name":"2-(Thiocyanomethylthio)benzothiazole","IUPAC Name":"[(1,3-Benzothiazol-2-yl)sulfanyl]methyl thiocyanate","Molecular Formula":"C9H6N2S3","SMILES":"N#CSCSC1=NC2=CC=CC=C2S1","InChI":"InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2","InChIKey":"TUBQDCKAWGHZPF-UHFFFAOYSA-N","Average Mass":238.34,"Monoisotopic Mass":237.96931}
{"CAS":"191114-48-4","Substance Name":"Telithromycin","IUPAC Name":"(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazo\nl-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside","Molecular Formula":"C43H65N5O10","SMILES":"[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@]3([H])O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CN=CC=C1","InChI":"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1","InChIKey":"LJVAJPDWBABPEJ-PNUFFHFMSA-N","Average Mass":812.018,"Monoisotopic Mass":811.47314}
{"CAS":"1120-59-8","Substance Name":"Thiophene, 2,3-dihydro-","IUPAC Name":"2,3-Dihydrothiophene","Molecular Formula":"C4H6S","SMILES":"C1CC=CS1","InChI":"InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2","InChIKey":"OXBLVCZKDOZZOJ-UHFFFAOYSA-N","Average Mass":86.15,"Monoisotopic Mass":86.01902}
{"CAS":"82499-00-1","Substance Name":"Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate","IUPAC Name":"Methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate","Molecular Formula":"C17H18N2O4","SMILES":"CCC1=C2C(NC3=C2C=C(OC)C(OC)=C3)=CN=C1C(=O)OC","InChI":"InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3","InChIKey":"GADIKQPUNWAMEB-UHFFFAOYSA-N","Average Mass":314.341,"Monoisotopic Mass":314.12666}
{"CAS":"1622902-68-4","Substance Name":"N-[cis-3-(Methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]-1-propanesulfonamide","IUPAC Name":"N-{(1s,3s)-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide","Molecular Formula":"C14H21N5O2S","SMILES":"CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2C=CNC2=NC=N1","InChI":"InChI=1/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+","InChIKey":"IUEWXNHSKRWHDY-PHIMTYICNA-N","Average Mass":323.42,"Monoisotopic Mass":323.1416}
{"CAS":"24818-79-9","Substance Name":"Aluminium clofibrate","IUPAC Name":"Aluminium hydroxide 2-(4-chlorophenoxy)-2-methylpropanoate (1/1/2)","Molecular Formula":"C20H21AlCl2O7","SMILES":"CC(C)(OC1=CC=C(Cl)C=C1)C(=O)O[Al](O)OC(=O)C(C)(C)OC1=CC=C(Cl)C=C1","InChI":"InChI=1S/2C10H11ClO3.Al.H2O/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;;/h2*3-6H,1-2H3,(H,12,13);;1H2/q;;+3;/p-3","InChIKey":"USWVMPGQVYZHCA-UHFFFAOYSA-K","Average Mass":471.26,"Monoisotopic Mass":470.04797}
{"CAS":"547-23-9","Substance Name":"(3'Z)-3',4'-Didehydro-beta,psi-carotene","Molecular Formula":"C40H54","SMILES":"CC(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+","InChIKey":"AIBOHNYYKWYQMM-MXBSLTGDSA-N","Average Mass":534.872,"Monoisotopic Mass":534.42255}
{"CAS":"2034-69-7","Substance Name":"Daphnoretin","IUPAC Name":"7-Hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-2H-1-benzopyran-2-one","Molecular Formula":"C19H12O7","SMILES":"COC1=C(O)C=C2OC(=O)C(OC3=CC4=C(C=CC(=O)O4)C=C3)=CC2=C1","InChI":"InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3","InChIKey":"JRHMMVBOTXEHGJ-UHFFFAOYSA-N","Average Mass":352.298,"Monoisotopic Mass":352.0583}
{"CAS":"654055-01-3","Substance Name":"Morin hydrate","IUPAC Name":"2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one--water (1/2)","Molecular Formula":"C15H14O9","SMILES":"O.O.OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O","InChI":"InChI=1S/C15H10O7.2H2O/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;;/h1-5,16-19,21H;2*1H2","InChIKey":"AEVKYFNHIADTEI-UHFFFAOYSA-N","Average Mass":338.268,"Monoisotopic Mass":338.06378}
{"CAS":"862-89-5","Substance Name":"Nandrolone undecanoate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl undecanoate","Molecular Formula":"C29H46O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCCC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C29H46O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h20,23-27H,3-19H2,1-2H3/t23-,24+,25+,26-,27-,29-/m0/s1","InChIKey":"GRAAWEGTURLYKP-MVTMSODMSA-N","Average Mass":442.684,"Monoisotopic Mass":442.3447}
{"CAS":"78351-75-4","Substance Name":"MY 5445","IUPAC Name":"N-(3-Chlorophenyl)-4-phenylphthalazin-1-amine","Molecular Formula":"C20H14ClN3","SMILES":"ClC1=CC=CC(NC2=NN=C(C3=CC=CC=C3)C3=CC=CC=C23)=C1","InChI":"InChI=1S/C20H14ClN3/c21-15-9-6-10-16(13-15)22-20-18-12-5-4-11-17(18)19(23-24-20)14-7-2-1-3-8-14/h1-13H,(H,22,24)","InChIKey":"CEHQLKSLMFIHBF-UHFFFAOYSA-N","Average Mass":331.8,"Monoisotopic Mass":331.08763}
{"CAS":"16502-01-5","Substance Name":"Tryptoline","IUPAC Name":"2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole","Molecular Formula":"C11H12N2","SMILES":"C1CC2=C(CN1)NC1=CC=CC=C21","InChI":"InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2","InChIKey":"CFTOTSJVQRFXOF-UHFFFAOYSA-N","Average Mass":172.231,"Monoisotopic Mass":172.10005}
{"CAS":"54-92-2","Substance Name":"Iproniazid","IUPAC Name":"N'-(Propan-2-yl)pyridine-4-carbohydrazide","Molecular Formula":"C9H13N3O","SMILES":"CC(C)NNC(=O)C1=CC=NC=C1","InChI":"InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)","InChIKey":"NYMGNSNKLVNMIA-UHFFFAOYSA-N","Average Mass":179.223,"Monoisotopic Mass":179.10586}
{"CAS":"1013-88-3","Substance Name":"Benzophenone imine","IUPAC Name":"1,1-Diphenylmethanimine","Molecular Formula":"C13H11N","SMILES":"N=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H11N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H","InChIKey":"SXZIXHOMFPUIRK-UHFFFAOYSA-N","Average Mass":181.238,"Monoisotopic Mass":181.08915}
{"CAS":"65709-93-5","Substance Name":"(-)-Tabtoxinine beta-lactam","IUPAC Name":"(2S)-2-Amino-4-[(3S)-3-hydroxy-2-oxoazetidin-3-yl]butanoic acid","Molecular Formula":"C7H12N2O4","SMILES":"N[C@@H](CC[C@]1(O)CNC1=O)C(O)=O","InChI":"InChI=1S/C7H12N2O4/c8-4(5(10)11)1-2-7(13)3-9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/t4-,7-/m0/s1","InChIKey":"BSUXZTMOMIFYBF-FFWSUHOLSA-N","Average Mass":188.183,"Monoisotopic Mass":188.07971}
{"CAS":"516-55-2","Substance Name":"3-beta-Hydroxy-5-alpha-pregnan-20-one","Molecular Formula":"C21H34O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"AURFZBICLPNKBZ-FZCSVUEKSA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"146145-17-7","Substance Name":"Phenyl (2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C21H22ClNO2","SMILES":"[H][C@@]1(CC2CCC(N2C)[C@@]1([H])C(=O)OC1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H22ClNO2/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14/h2-10,16,18-20H,11-13H2,1H3/t16?,18-,19?,20+/m1/s1","InChIKey":"AAEKULYONKUBOZ-MLFFRYNPSA-N","Average Mass":355.86,"Monoisotopic Mass":355.13391}
{"CAS":"1464-53-5","Substance Name":"2,2'-Bioxirane","IUPAC Name":"2,2'-Bioxirane","Molecular Formula":"C4H6O2","SMILES":"C1OC1C1CO1","InChI":"InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2","InChIKey":"ZFIVKAOQEXOYFY-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"122882-90-0","Substance Name":"Valerylfentanyl","IUPAC Name":"N-Phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]pentanamide","Molecular Formula":"C24H32N2O","SMILES":"CCCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C24H32N2O/c1-2-3-14-24(27)26(22-12-8-5-9-13-22)23-16-19-25(20-17-23)18-15-21-10-6-4-7-11-21/h4-13,23H,2-3,14-20H2,1H3","InChIKey":"VCCPXHWAJYWQMR-UHFFFAOYSA-N","Average Mass":364.533,"Monoisotopic Mass":364.25146}
{"CAS":"69-78-3","Substance Name":"Benzoic acid, 3,3'-dithiobis[6-nitro-","IUPAC Name":"3,3'-Disulfanediylbis(6-nitrobenzoic acid)","Molecular Formula":"C14H8N2O8S2","SMILES":"OC(=O)C1=C(C=CC(SSC2=CC(C(O)=O)=C(C=C2)[N+]([O-])=O)=C1)[N+]([O-])=O","InChI":"InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)","InChIKey":"KIUMMUBSPKGMOY-UHFFFAOYSA-N","Average Mass":396.34,"Monoisotopic Mass":395.97221}
{"CAS":"195615-83-9","Substance Name":"Tetrahydro-N,N-dimethyl-2,2-diphenyl-3-furanmethanamine","IUPAC Name":"1-(2,2-Diphenyloxolan-3-yl)-N,N-dimethylmethanamine","Molecular Formula":"C19H23NO","SMILES":"CN(C)CC1CCOC1(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3","InChIKey":"BOTHKNZTGGXFEQ-UHFFFAOYSA-N","Average Mass":281.399,"Monoisotopic Mass":281.17796}
{"CAS":"112923-53-2","Substance Name":"Methylenolactocin","IUPAC Name":"(2S,3R)-4-Methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid","Molecular Formula":"C11H16O4","SMILES":"[H][C@@]1(CCCCC)OC(=O)C(=C)[C@@]1([H])C(O)=O","InChI":"InChI=1S/C11H16O4/c1-3-4-5-6-8-9(10(12)13)7(2)11(14)15-8/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9+/m0/s1","InChIKey":"YZCRACGZKLIGLZ-DTWKUNHWSA-N","Average Mass":212.245,"Monoisotopic Mass":212.10486}
{"CAS":"6423-43-4","Substance Name":"Propylene dinitrate","IUPAC Name":"Propane-1,2-diyl dinitrate","Molecular Formula":"C3H6N2O6","SMILES":"CC(CO[N+]([O-])=O)O[N+]([O-])=O","InChI":"InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3","InChIKey":"PSXCGTLGGVDWFU-UHFFFAOYSA-N","Average Mass":166.089,"Monoisotopic Mass":166.02259}
{"CAS":"198710-92-8","Substance Name":"(-)-Kaitocephalin","IUPAC Name":"(5R)-2-[(1S,2R)-2-Amino-2-carboxy-1-hydroxyethyl]-5-[(2S)-2-carboxy-2-(3,5-dichloro-4-hydroxybenzamido)ethyl]-L-proline","Molecular Formula":"C18H21Cl2N3O9","SMILES":"N[C@H]([C@H](O)[C@]1(CC[C@H](C[C@H](NC(=O)C2=CC(Cl)=C(O)C(Cl)=C2)C(O)=O)N1)C(O)=O)C(O)=O","InChI":"InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1","InChIKey":"AJQRDRIPQOAJCM-BWOKQULHSA-N","Average Mass":494.28,"Monoisotopic Mass":493.06549}
{"CAS":"53254-99-2","Substance Name":"Bifuhalol","IUPAC Name":"5-(2,4,6-Trihydroxyphenoxy)benzene-1,2,3-triol","Molecular Formula":"C12H10O7","SMILES":"OC1=CC(O)=C(OC2=CC(O)=C(O)C(O)=C2)C(O)=C1","InChI":"InChI=1S/C12H10O7/c13-5-1-9(16)12(10(17)2-5)19-6-3-7(14)11(18)8(15)4-6/h1-4,13-18H","InChIKey":"PYUFXOMNRPZYTI-UHFFFAOYSA-N","Average Mass":266.205,"Monoisotopic Mass":266.04265}
{"CAS":"4806-87-5","Substance Name":"3,4-Dichloroamphetamine","IUPAC Name":"1-(3,4-Dichlorophenyl)propan-2-amine","Molecular Formula":"C9H11Cl2N","SMILES":"CC(N)CC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C9H11Cl2N/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6H,4,12H2,1H3","InChIKey":"PUFDZMUCDFIRQY-UHFFFAOYSA-N","Average Mass":204.09,"Monoisotopic Mass":203.02686}
{"CAS":"14030-77-4","Substance Name":"Metodesnitazene","IUPAC Name":"N,N-Diethyl-2-{2-[(4-methoxyphenyl)methyl]-1H-benzimidazol-1-yl}ethan-1-amine","Molecular Formula":"C21H27N3O","SMILES":"CCN(CC)CCN1C(CC2=CC=C(OC)C=C2)=NC2=CC=CC=C12","InChI":"InChI=1S/C21H27N3O/c1-4-23(5-2)14-15-24-20-9-7-6-8-19(20)22-21(24)16-17-10-12-18(25-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3","InChIKey":"SFNKTTXBZXVGOH-UHFFFAOYSA-N","Average Mass":337.467,"Monoisotopic Mass":337.21541}
{"CAS":"33454-82-9","Substance Name":"Lithium trifluoromethanesulfonate","IUPAC Name":"Lithium trifluoromethanesulfonate","Molecular Formula":"CF3LiO3S","SMILES":"[Li+].[O-]S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/CHF3O3S.Li/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1","InChIKey":"MCVFFRWZNYZUIJ-UHFFFAOYSA-M","Average Mass":156,"Monoisotopic Mass":155.96803}
{"CAS":"14759-06-9","Substance Name":"(+/-)-Thioridazine-2-sulfone","IUPAC Name":"2-(Methanesulfonyl)-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine","Molecular Formula":"C21H26N2O2S2","SMILES":"CN1CCCCC1CCN1C2=CC=CC=C2SC2=CC=C(C=C12)S(C)(=O)=O","InChI":"InChI=1/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3","InChIKey":"FLGCRGJDQJIJAW-UHFFFAOYSA-N","Average Mass":402.57,"Monoisotopic Mass":402.14357}
{"CAS":"123524-52-7","Substance Name":"Azelnidipine","IUPAC Name":"3-[1-(Diphenylmethyl)azetidin-3-yl] 5-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C33H34N4O6","SMILES":"CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3","InChIKey":"ZKFQEACEUNWPMT-UHFFFAOYSA-N","Average Mass":582.657,"Monoisotopic Mass":582.24784}
{"CAS":"262352-17-0","Substance Name":"Torcetrapib","IUPAC Name":"Ethyl (2R,4S)-4-[{[3,5-bis(trifluoromethyl)phenyl]methyl}(methoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate","Molecular Formula":"C26H25F9N2O4","SMILES":"CCOC(=O)N1[C@H](CC)C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)OC)C2=C1C=CC(=C2)C(F)(F)F","InChI":"InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1","InChIKey":"CMSGWTNRGKRWGS-NQIIRXRSSA-N","Average Mass":600.482,"Monoisotopic Mass":600.16706}
{"CAS":"73667-51-3","Substance Name":"Ziziphin","IUPAC Name":"(1R,12aR,14bS)-10-{[4-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-1,9,9,12a,14b-pentamethyl-3-(2-methylprop-1-en-1-yl)hexadecahydro-1H,6H-4a,6a-methanophenanthro[2,1-d]pyrano[2,3-\nb]pyran-1-yl 2,3-di-O-acetyl-6-deoxy-alpha-L-altropyranoside","Molecular Formula":"C51H80O18","SMILES":"C[C@@H]1O[C@@H](O[C@H]2CO[C@@H](OC3CC[C@]4(C)C5CCC6C7(COC8(C7)OC(C[C@@](C)(O[C@@H]7O[C@@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]7OC(C)=O)[C@]68C)C=C(C)C)C5CCC4C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C51H80O18/c1-23(2)18-28-19-48(10,69-45-42(65-27(6)53)41(64-26(5)52)36(55)25(4)63-45)49(11)33-15-12-29-30(50(33)21-51(49,68-28)61-22-50)13-14-32-46(7,8)34(16-17-47(29,32)9)67-43-39(58)37(56)31(20-60-43)66-44-40(59)38(57)35(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28?,29?,30?,31-,32?,33?,34?,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,47+,48+,49-,50?,51?/m0/s1","InChIKey":"AICJONNKRALLJR-XEHDLNSESA-N","Average Mass":981.183,"Monoisotopic Mass":980.53447}
{"CAS":"52-78-8","Substance Name":"Norethandrolone","IUPAC Name":"17-Hydroxy-17alpha-19-norpregn-4-en-3-one","Molecular Formula":"C20H30O2","SMILES":"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"ZDHCJEIGTNNEMY-XGXHKTLJSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"543-38-4","Substance Name":"L-Canavanine","IUPAC Name":"O-Carbamimidamido-L-homoserine","Molecular Formula":"C5H12N4O3","SMILES":"N[C@@H](CCONC(N)=N)C(O)=O","InChI":"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1","InChIKey":"FSBIGDSBMBYOPN-VKHMYHEASA-N","Average Mass":176.176,"Monoisotopic Mass":176.09094}
{"CAS":"608-26-4","Substance Name":"2-Chloro-m-cresol","IUPAC Name":"2-Chloro-3-methylphenol","Molecular Formula":"C7H7ClO","SMILES":"CC1=C(Cl)C(O)=CC=C1","InChI":"InChI=1S/C7H7ClO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3","InChIKey":"HKHXLHGVIHQKMK-UHFFFAOYSA-N","Average Mass":142.58,"Monoisotopic Mass":142.01854}
{"CAS":"94-13-3","Substance Name":"Propylparaben","IUPAC Name":"Propyl 4-hydroxybenzoate","Molecular Formula":"C10H12O3","SMILES":"CCCOC(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3","InChIKey":"QELSKZZBTMNZEB-UHFFFAOYSA-N","Average Mass":180.203,"Monoisotopic Mass":180.07864}
{"CAS":"3176-03-2","Substance Name":"Drotebanol","IUPAC Name":"3,4-Dimethoxy-17-methylmorphinan-6beta,14-diol","Molecular Formula":"C19H27NO4","SMILES":"COC1=C(OC)C2=C(C[C@H]3N(C)CC[C@@]22C[C@H](O)CC[C@@]32O)C=C1","InChI":"InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1","InChIKey":"LCAHPIFLPICNRW-SVYNMNNPSA-N","Average Mass":333.428,"Monoisotopic Mass":333.19401}
{"CAS":"125464-42-8","Substance Name":"Beta-(Aminomethyl)-4-chlorobenzeneethanesulfonic acid","IUPAC Name":"3-Amino-2-(4-chlorophenyl)propane-1-sulfonic acid","Molecular Formula":"C9H12ClNO3S","SMILES":"NCC(CS(O)(=O)=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)","InChIKey":"JYLNVJYYQQXNEK-UHFFFAOYSA-N","Average Mass":249.71,"Monoisotopic Mass":249.02264}
{"CAS":"108448-77-7","Substance Name":"Camphorsultam","IUPAC Name":"(3aR,6S,7aS)-8,8-Dimethylhexahydro-3a,6-methano-2lambda~6~-2lambda~6~,1-benzothiazole-2,2(3H)-dione","Molecular Formula":"C10H17NO2S","SMILES":"[H][C@]12CC[C@@]3(CS(=O)(=O)N[C@@]3([H])C1)C2(C)C","InChI":"InChI=1/C10H17NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7-8,11H,3-6H2,1-2H3/t7-,8-,10-/s2","InChIKey":"DPJYJNYYDJOJNO-FUBFIMRANA-N","Average Mass":215.31,"Monoisotopic Mass":215.098}
{"CAS":"NOCAS_1027182","Substance Name":"2-(6H-[1,3]Dioxolo[4,5-e]indol-8-yl)-N,N-dimethylethanamine","Molecular Formula":"C13H16N2O2","SMILES":"CN(C)CCC1=CNC2=CC=C3OCOC3=C12","InChI":"InChI=1S/C13H16N2O2/c1-15(2)6-5-9-7-14-10-3-4-11-13(12(9)10)17-8-16-11/h3-4,7,14H,5-6,8H2,1-2H3","InChIKey":"ZMKRWFZFMOKVCP-UHFFFAOYSA-N","Average Mass":232.283,"Monoisotopic Mass":232.12118}
{"CAS":"21985-87-5","Substance Name":"2,3,4,5,6-pentanitroaniline","IUPAC Name":"Pentanitroaniline","Molecular Formula":"C6H2N6O10","SMILES":"NC1=C(C(=C(C(=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H2N6O10/c7-1-2(8(13)14)4(10(17)18)6(12(21)22)5(11(19)20)3(1)9(15)16/h7H2","InChIKey":"XJYDCCKHUXCATF-UHFFFAOYSA-N","Average Mass":318.114,"Monoisotopic Mass":317.98324}
{"CAS":"1122-83-4","Substance Name":"Benzenamine, N-sulfinyl-","IUPAC Name":"[(Oxo-lambda~4~-sulfanylidene)amino]benzene","Molecular Formula":"C6H5NOS","SMILES":"O=S=NC1=CC=CC=C1","InChI":"InChI=1S/C6H5NOS/c8-9-7-6-4-2-1-3-5-6/h1-5H","InChIKey":"FIOJWGRGPONADF-UHFFFAOYSA-N","Average Mass":139.17,"Monoisotopic Mass":139.00919}
{"CAS":"12024-22-5","Substance Name":"Digallium trisulphide","IUPAC Name":"Gallium sulfide (2/3)","Molecular Formula":"Ga2S3","SMILES":"[S--].[S--].[S--].[Ga+3].[Ga+3]","InChI":"InChI=1S/2Ga.3S/q2*+3;3*-2","InChIKey":"BVSHTEBQPBBCFT-UHFFFAOYSA-N","Average Mass":235.63,"Monoisotopic Mass":233.76736}
{"CAS":"875446-37-0","Substance Name":"Anacetrapib","IUPAC Name":"(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one","Molecular Formula":"C30H25F10NO3","SMILES":"COC1=CC(F)=C(C=C1C1=C(CN2[C@@H](C)[C@H](OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C(C=C1)C(F)(F)F)C(C)C","InChI":"InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1","InChIKey":"MZZLGJHLQGUVPN-HAWMADMCSA-N","Average Mass":637.518,"Monoisotopic Mass":637.16747}
{"CAS":"534-08-7","Substance Name":"1,3-Diiodo-2-propanol","IUPAC Name":"1,3-Diiodopropan-2-ol","Molecular Formula":"C3H6I2O","SMILES":"OC(CI)CI","InChI":"InChI=1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2","InChIKey":"DNKPFCQEGBJJTE-UHFFFAOYSA-N","Average Mass":311.889,"Monoisotopic Mass":311.8508}
{"CAS":"66408-46-6","Substance Name":"Macrocarpamine","Molecular Formula":"C41H46N4O3","SMILES":"COC(=O)C1C2CC3N(CCC4C5=C(C=CC=C5)N1C34\\C=C\\C1=COCC3C4CC5=C(C(CC13)N4C)N(C)C1=C5C=CC=C1)C\\C2=C\\C","InChI":"InChI=1/C41H46N4O3/c1-5-24-21-44-17-15-32-27-11-7-9-13-34(27)45-39(40(46)47-4)29(24)20-37(44)41(32,45)16-14-25-22-48-23-31-28(25)18-36-38-30(19-35(31)42(36)2)26-10-6-8-12-33(26)43(38)3/h5-14,16,22,28-29,31-32,35-37,39H,15,17-21,23H2,1-4H3/b16-14+,24-5-","InChIKey":"NOKYQXVIWFQLED-NLJXHRPVNA-N","Average Mass":642.844,"Monoisotopic Mass":642.35699}
{"CAS":"2284-32-4","Substance Name":"Estriol 3,16,17-triacetate","IUPAC Name":"16alpha,17beta-Estra-1(10),2,4-triene-3,16,17-triyl triacetate","Molecular Formula":"C24H30O6","SMILES":"[H][C@@]12C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(C)=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C24H30O6/c1-13(25)28-17-6-8-18-16(11-17)5-7-20-19(18)9-10-24(4)21(20)12-22(29-14(2)26)23(24)30-15(3)27/h6,8,11,19-23H,5,7,9-10,12H2,1-4H3/t19-,20-,21+,22-,23+,24+/m1/s1","InChIKey":"DKZPDNPWKHTWCC-YYTJJFCCSA-N","Average Mass":414.498,"Monoisotopic Mass":414.20424}
{"CAS":"170984-72-2","Substance Name":"EGLU","IUPAC Name":"2-Ethyl-L-glutamic acid","Molecular Formula":"C7H13NO4","SMILES":"CC[C@](N)(CCC(O)=O)C(O)=O","InChI":"InChI=1S/C7H13NO4/c1-2-7(8,6(11)12)4-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1","InChIKey":"QFYBYZLHPIALCZ-ZETCQYMHSA-N","Average Mass":175.184,"Monoisotopic Mass":175.08446}
{"CAS":"536-21-0","Substance Name":"Norfenefrine","IUPAC Name":"3-(2-Amino-1-hydroxyethyl)phenol","Molecular Formula":"C8H11NO2","SMILES":"NCC(O)C1=CC=CC(O)=C1","InChI":"InChI=1/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2","InChIKey":"LRCXRAABFLIVAI-UHFFFAOYSA-N","Average Mass":153.181,"Monoisotopic Mass":153.07898}
{"CAS":"300-84-5","Substance Name":"2-Aminoethanesulfinic acid","IUPAC Name":"(S~1~S)-2-Aminoethane-1-sulfinic acid","Molecular Formula":"C2H7NO2S","SMILES":"NCC[S@](O)=O","InChI":"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)","InChIKey":"VVIUBCNYACGLLV-UHFFFAOYSA-N","Average Mass":109.14,"Monoisotopic Mass":109.01975}
{"CAS":"479-18-5","Substance Name":"Dyphylline","IUPAC Name":"7-(2,3-Dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C10H14N4O4","SMILES":"CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3","InChIKey":"KSCFJBIXMNOVSH-UHFFFAOYSA-N","Average Mass":254.246,"Monoisotopic Mass":254.10151}
{"CAS":"3577-01-3","Substance Name":"Cephaloglycin","IUPAC Name":"(6R,7R)-3-[(Acetyloxy)methyl]-7-{[(2R)-2-amino-2-phenylacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C18H19N3O6S","SMILES":"CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O","InChI":"InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1","InChIKey":"FUBBGQLTSCSAON-PBFPGSCMSA-N","Average Mass":405.43,"Monoisotopic Mass":405.09946}
{"CAS":"152075-98-4","Substance Name":"3,3'-Bis((4-hydroxyphenyl)methylene)-(1,1'-bicyclopent(b)indole)-2,2'(3H,3'H)-dione","IUPAC Name":"3,3'-Bis[(4-hydroxyphenyl)methylidene][1,1'-bicyclopenta[b]indole]-2,2'(3H,3'H)-dione","Molecular Formula":"C36H20N2O4","SMILES":"OC1=CC=C(C=C2C(=O)C(C3=C4C5=C(C=CC=C5)N=C4C(=CC4=CC=C(O)C=C4)C3=O)=C3C4=C(C=CC=C4)N=C23)C=C1","InChI":"InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H","InChIKey":"CGZKSPLDUIRCIO-UHFFFAOYSA-N","Average Mass":544.566,"Monoisotopic Mass":544.14231}
{"CAS":"NOCAS_1030369","Substance Name":"Gold(I) fluoride","Molecular Formula":"AuF","SMILES":"F[Au]","InChI":"InChI=1S/Au.FH/h;1H/q+1;/p-1","InChIKey":"SDQPNEPNURFLTA-UHFFFAOYSA-M","Average Mass":215.96497,"Monoisotopic Mass":215.96497}
{"CAS":"37988-18-4","Substance Name":"1-N,3-N,5-N-Tris(2-hydroxyethyl)benzene-1,3,5-tricarboxamide","Molecular Formula":"C15H21N3O6","SMILES":"OCCNC(=O)C1=CC(=CC(=C1)C(=O)NCCO)C(=O)NCCO","InChI":"InChI=1S/C15H21N3O6/c19-4-1-16-13(22)10-7-11(14(23)17-2-5-20)9-12(8-10)15(24)18-3-6-21/h7-9,19-21H,1-6H2,(H,16,22)(H,17,23)(H,18,24)","InChIKey":"RGWJKANXFYJKHN-UHFFFAOYSA-N","Average Mass":339.348,"Monoisotopic Mass":339.14303}
{"CAS":"7273-99-6","Substance Name":"3-Cyclohexyl-N,N-dimethyl-3-phenylpropan-1-amine","IUPAC Name":"3-Cyclohexyl-N,N-dimethyl-3-phenylpropan-1-amine","Molecular Formula":"C17H27N","SMILES":"CN(C)CCC(C1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3","InChIKey":"AJDSHXKJJDQZCJ-UHFFFAOYSA-N","Average Mass":245.41,"Monoisotopic Mass":245.21435}
{"CAS":"104202-88-2","Substance Name":"Estriol 3,17-dipropionate","IUPAC Name":"16-Hydroxy-16alpha,17beta-estra-1(10),2,4-triene-3,17-diyl dipropanoate","Molecular Formula":"C24H32O5","SMILES":"[H][C@@]12C[C@@H](O)[C@H](OC(=O)CC)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)CC)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C24H32O5/c1-4-21(26)28-15-7-9-16-14(12-15)6-8-18-17(16)10-11-24(3)19(18)13-20(25)23(24)29-22(27)5-2/h7,9,12,17-20,23,25H,4-6,8,10-11,13H2,1-3H3/t17-,18-,19+,20-,23+,24+/m1/s1","InChIKey":"QKLDCEYHDKPVDK-PRIYMHJNSA-N","Average Mass":400.515,"Monoisotopic Mass":400.22497}
{"CAS":"187949-02-6","Substance Name":"Albaconazole","IUPAC Name":"7-Chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4(3H)-one","Molecular Formula":"C20H16ClF2N5O2","SMILES":"C[C@@H](N1C=NC2=C(C=CC(Cl)=C2)C1=O)[C@](O)(CN1C=NC=N1)C1=CC=C(F)C=C1F","InChI":"InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1","InChIKey":"UHIXWHUVLCAJQL-MPBGBICISA-N","Average Mass":431.83,"Monoisotopic Mass":431.09606}
{"CAS":"1354632-14-6","Substance Name":"2-(2,5-Dimethoxy-4-ethylphenyl)-N-(2-methoxybenzyl)ethanamine","IUPAC Name":"2-(4-Ethyl-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C20H27NO3","SMILES":"CCC1=CC(OC)=C(CCNCC2=C(OC)C=CC=C2)C=C1OC","InChI":"InChI=1S/C20H27NO3/c1-5-15-12-20(24-4)16(13-19(15)23-3)10-11-21-14-17-8-6-7-9-18(17)22-2/h6-9,12-13,21H,5,10-11,14H2,1-4H3","InChIKey":"PXDVGFGXPVCNAB-UHFFFAOYSA-N","Average Mass":329.44,"Monoisotopic Mass":329.19909}
{"CAS":"53126-64-0","Substance Name":"Satratoxin H","IUPAC Name":"(2'S,9R,12Z,16R,16aS,18R,19aR,23aR,25R)-25-Hydroxy-9-[(1S)-1-hydroxyethyl]-16a,21-dimethyl-6,7,10,11,16,16a,22,23-octahydro-1H,3H,18H,19aH-spiro[5,9:16,18-dimethano[1,6,12]trioxacyclooctadecino[3,4-d]\n[1]benzopyran-17,2'-oxirane]-3,14(9H)-dione","Molecular Formula":"C29H38O9","SMILES":"[H][C@]12C[C@@]3([H])OC(=O)\\C=C/CC[C@@]4(OCCC(=CC(=O)OC[C@@]5(CCC(C)=C[C@@]5([H])O1)[C@]3(C)[C@]21CO1)C4([H])O)[C@H](C)O","InChI":"InChI=1S/C29H38O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4,6,12-13,18,20-22,25,30,33H,5,7-11,14-16H2,1-3H3/b6-4-,19-13+/t18-,20+,21+,22+,25?,26+,27+,28+,29-/m0/s1","InChIKey":"ALOUDRBVNVHLJD-FJGPZXLXSA-N","Average Mass":530.614,"Monoisotopic Mass":530.25158}
{"CAS":"13611-97-7","Substance Name":"17alpha-Ethynyl-17-hydroxy-5alpha-androstan-3-one","IUPAC Name":"17-Hydroxy-5alpha,17alpha-pregn-20-yn-3-one","Molecular Formula":"C21H30O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14,16-18,23H,5-13H2,2-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1","InChIKey":"PVHMKHVQVIUQIP-JJFNZWTKSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"12125-02-9","Substance Name":"Ammonium chloride","IUPAC Name":"Ammonium chloride","Molecular Formula":"ClH4N","SMILES":"[NH4+].[Cl-]","InChI":"InChI=1S/ClH.H3N/h1H;1H3","InChIKey":"NLXLAEXVIDQMFP-UHFFFAOYSA-N","Average Mass":53.49,"Monoisotopic Mass":53.00323}
{"CAS":"1165910-22-4","Substance Name":"4-[(2R)-2-[(1R)-2,2,2-Trifluoro-1-hydroxyethyl]-1-pyrrolidinyl]-2-(trifluoromethyl)benzonitrile","IUPAC Name":"4-{(2R)-2-[(1R)-2,2,2-Trifluoro-1-hydroxyethyl]pyrrolidin-1-yl}-2-(trifluoromethyl)benzonitrile","Molecular Formula":"C14H12F6N2O","SMILES":"[H][C@@]1(CCCN1C1=CC(=C(C=C1)C#N)C(F)(F)F)[C@@H](O)C(F)(F)F","InChI":"InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2/t11-,12-/m1/s1","InChIKey":"OPSIVAKKLQRWKC-VXGBXAGGSA-N","Average Mass":338.253,"Monoisotopic Mass":338.08538}
{"CAS":"NOCAS_1336314","Substance Name":"Kanamienamide","Molecular Formula":"C28H48N2O5","SMILES":"CC\\C(OC)=C/C(=O)N(C)\\C=C/CCC[C@H]1CC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O1","InChI":"InChI=1S/C28H48N2O5/c1-9-23(34-8)19-26(31)29(6)16-12-10-11-13-24-15-14-21(4)18-22(5)27(32)30(7)25(17-20(2)3)28(33)35-24/h12,16,19-22,24-25H,9-11,13-15,17-18H2,1-8H3/b16-12-,23-19+/t21-,22+,24-,25-/m0/s1","InChIKey":"MTZDCZNHECVTPF-DKWGQJQMSA-N","Average Mass":492.701,"Monoisotopic Mass":492.35632}
{"CAS":"887144-94-7","Substance Name":"Togni reagent II","Molecular Formula":"C8H6F3IO2","SMILES":"FC(F)F.IOC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H5IO2.CHF3/c8-10-7(9)6-4-2-1-3-5-6;2-1(3)4/h1-5H;1H","InChIKey":"YBLRSZAVVVHAQD-UHFFFAOYSA-N","Average Mass":318.034,"Monoisotopic Mass":317.93646}
{"CAS":"79440-52-1","Substance Name":"2,4-Dimethoxy-alpha-methyl-5-(methylthio)benzeneethanamine","IUPAC Name":"1-[2,4-Dimethoxy-5-(methylsulfanyl)phenyl]propan-2-amine","Molecular Formula":"C12H19NO2S","SMILES":"COC1=CC(OC)=C(SC)C=C1CC(C)N","InChI":"InChI=1/C12H19NO2S/c1-8(13)5-9-6-12(16-4)11(15-3)7-10(9)14-2/h6-8H,5,13H2,1-4H3","InChIKey":"BEMIKIUJWHLJTP-UHFFFAOYSA-N","Average Mass":241.35,"Monoisotopic Mass":241.11365}
{"CAS":"3188-00-9","Substance Name":"2-Methyltetrahydrofuran-3-one","IUPAC Name":"2-Methyloxolan-3-one","Molecular Formula":"C5H8O2","SMILES":"CC1OCCC1=O","InChI":"InChI=1/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3","InChIKey":"FCWYQRVIQDNGBI-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"193197-67-0","Substance Name":"Methanetetracarboxylic acid","IUPAC Name":"Methanetetracarboxylic acid","Molecular Formula":"C5H4O8","SMILES":"OC(=O)C(C(O)=O)(C(O)=O)C(O)=O","InChI":"InChI=1S/C5H4O8/c6-1(7)5(2(8)9,3(10)11)4(12)13/h(H,6,7)(H,8,9)(H,10,11)(H,12,13)","InChIKey":"NKVMCSDLYHGDMD-UHFFFAOYSA-N","Average Mass":192.079,"Monoisotopic Mass":191.99062}
{"CAS":"179067-99-3","Substance Name":"Ethyl 7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate","IUPAC Name":"Ethyl 7-(hydroxyimino)-7,7a-dihydrocyclopropa[b][1]benzopyran-1a(1H)-carboxylate","Molecular Formula":"C13H13NO4","SMILES":"CCOC(=O)C12CC1C(=NO)C1=CC=CC=C1O2","InChI":"InChI=1/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3","InChIKey":"FXCTZFMSAHZQTR-UHFFFAOYSA-N","Average Mass":247.25,"Monoisotopic Mass":247.08446}
{"CAS":"15876-67-2","Substance Name":"3,3'-{Hexane-1,6-diylbis[(methylcarbamoyl)oxy]}bis(1-methylpyridin-1-ium) dibromide","IUPAC Name":"3,3'-{Hexane-1,6-diylbis[(methylcarbamoyl)oxy]}bis(1-methylpyridin-1-ium) dibromide","Molecular Formula":"C22H32Br2N4O4","SMILES":"[Br-].[Br-].CN(CCCCCCN(C)C(=O)OC1=C[N+](C)=CC=C1)C(=O)OC1=C[N+](C)=CC=C1","InChI":"InChI=1S/C22H32N4O4.2BrH/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20;;/h9-14,17-18H,5-8,15-16H2,1-4H3;2*1H/q+2;;/p-2","InChIKey":"GJHSNEVFXQVOHR-UHFFFAOYSA-L","Average Mass":576.33,"Monoisotopic Mass":574.07903}
{"CAS":"4443-09-8","Substance Name":"Norwogonin","IUPAC Name":"5,7,8-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O5","SMILES":"OC1=CC(O)=C(O)C2=C1C(=O)C=C(O2)C1=CC=CC=C1","InChI":"InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H","InChIKey":"ZFKKRRMUPBBYRS-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"334-99-6","Substance Name":"Methane, trifluoronitroso-","IUPAC Name":"Trifluoro(nitroso)methane","Molecular Formula":"CF3NO","SMILES":"FC(F)(F)N=O","InChI":"InChI=1S/CF3NO/c2-1(3,4)5-6","InChIKey":"PGOMVYSURVZIIW-UHFFFAOYSA-N","Average Mass":99.012,"Monoisotopic Mass":98.9932}
{"CAS":"1038410-88-6","Substance Name":"K201","IUPAC Name":"3-(4-Benzylpiperidin-1-yl)-1-(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)propan-1-one--hydrogen chloride (1/1)","Molecular Formula":"C25H33ClN2O2S","SMILES":"Cl.COC1=CC2=C(SCCN(C2)C(=O)CCN2CCC(CC3=CC=CC=C3)CC2)C=C1","InChI":"InChI=1S/C25H32N2O2S.ClH/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20;/h2-8,18,21H,9-17,19H2,1H3;1H","InChIKey":"DKKLXCRMAXNIJF-UHFFFAOYSA-N","Average Mass":461.06,"Monoisotopic Mass":460.19513}
{"CAS":"7235-40-7","Substance Name":"beta-Carotene","IUPAC Name":"beta,beta-Carotene","Molecular Formula":"C40H56","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+","InChIKey":"OENHQHLEOONYIE-JLTXGRSLSA-N","Average Mass":536.888,"Monoisotopic Mass":536.4382}
{"CAS":"83387-25-1","Substance Name":"Methylnaltrexone","IUPAC Name":"17-(Cyclopropylmethyl)-3,14-dihydroxy-17-methyl-6-oxo-5alpha-4,5-epoxymorphinan-17-ium","Molecular Formula":"C21H26NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CC[N+](C)(CC3CC3)[C@H](C4)[C@]1(O)CCC2=O","InChI":"InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1","InChIKey":"JVLBPIPGETUEET-GAAHOAFPSA-O","Average Mass":356.441,"Monoisotopic Mass":356.18563}
{"CAS":"12008-02-5","Substance Name":"Cerium hexaboride","Molecular Formula":"B6Ce","SMILES":"[B-5].[B-5].[B-5].[B-5].[B-5].[B-5].[Ce+4]","InChI":"InChI=1S/6B.Ce/q6*-5;+4","InChIKey":"ICINTIHLRNXMOC-UHFFFAOYSA-N","Average Mass":204.99,"Monoisotopic Mass":205.97553}
{"CAS":"56-75-7","Substance Name":"Chloramphenicol","IUPAC Name":"2,2-Dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide","Molecular Formula":"C11H12Cl2N2O5","SMILES":"OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1","InChIKey":"WIIZWVCIJKGZOK-RKDXNWHRSA-N","Average Mass":323.13,"Monoisotopic Mass":322.01233}
{"CAS":"511-15-9","Substance Name":"Totarol","IUPAC Name":"14-(Propan-2-yl)podocarpa-8,11,13-trien-13-ol","Molecular Formula":"C20H30O","SMILES":"CC(C)C1=C(O)C=CC2=C1CC[C@H]1C(C)(C)CCC[C@]21C","InChI":"InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1","InChIKey":"ZRVDANDJSTYELM-FXAWDEMLSA-N","Average Mass":286.459,"Monoisotopic Mass":286.22967}
{"CAS":"866206-54-4","Substance Name":"5-[[4-[(6-Chlorothieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl]methyl]-2-fluorobenzonitrile","IUPAC Name":"5-({4-[(6-Chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}methyl)-2-fluorobenzonitrile","Molecular Formula":"C19H17ClFN5S","SMILES":"FC1=C(C=C(CN2CCC(CC2)NC2=C3C=C(Cl)SC3=NC=N2)C=C1)C#N","InChI":"InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)","InChIKey":"IENZFHBNCRQMNP-UHFFFAOYSA-N","Average Mass":401.89,"Monoisotopic Mass":401.08772}
{"CAS":"149196-89-4","Substance Name":"Dodecyl N,N-dimethylalaninate","IUPAC Name":"Dodecyl N,N-dimethylalaninate","Molecular Formula":"C17H35NO2","SMILES":"CCCCCCCCCCCCOC(=O)C(C)N(C)C","InChI":"InChI=1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3","InChIKey":"HSMMSDWNEJLVRY-UHFFFAOYSA-N","Average Mass":285.472,"Monoisotopic Mass":285.26678}
{"CAS":"1042688-43-6","Substance Name":"Complanine","Molecular Formula":"C18H35N2O2","SMILES":"CC\\C=C/C\\C=C/CC[C@@H](O)CNC(=O)CCC[N+](C)(C)C","InChI":"InChI=1S/C18H34N2O2/c1-5-6-7-8-9-10-11-13-17(21)16-19-18(22)14-12-15-20(2,3)4/h6-7,9-10,17,21H,5,8,11-16H2,1-4H3/p+1/b7-6-,10-9-/t17-/m1/s1","InChIKey":"QYFDYRHORFAECH-SVCKQPKZSA-O","Average Mass":311.489,"Monoisotopic Mass":311.2693}
{"CAS":"55485-20-6","Substance Name":"Acaprazine","IUPAC Name":"N-{3-[4-(2,5-Dichlorophenyl)piperazin-1-yl]propyl}acetamide","Molecular Formula":"C15H21Cl2N3O","SMILES":"CC(=O)NCCCN1CCN(CC1)C1=C(Cl)C=CC(Cl)=C1","InChI":"InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)","InChIKey":"SGYVNBUUTWSSJC-UHFFFAOYSA-N","Average Mass":330.25,"Monoisotopic Mass":329.10617}
{"CAS":"187947-37-1","Substance Name":"N-Arachidonoylserotonin","Molecular Formula":"C30H42N2O2","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCC1=CNC2=CC=C(O)C=C12","InChI":"InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b7-6-,10-9-,13-12-,16-15-","InChIKey":"QJDNHGXNNRLIGA-DOFZRALJSA-N","Average Mass":462.678,"Monoisotopic Mass":462.32463}
{"CAS":"7324-41-6","Substance Name":"8,11,14-Eicosatrienoic acid","IUPAC Name":"Icosa-8,11,14-trienoic acid","Molecular Formula":"C20H34O2","SMILES":"CCCCCC=CCC=CCC=CCCCCCCC(O)=O","InChI":"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)","InChIKey":"HOBAELRKJCKHQD-UHFFFAOYSA-N","Average Mass":306.49,"Monoisotopic Mass":306.25588}
{"CAS":"9005-81-6","Substance Name":"Cellophane"}
{"CAS":"12067-00-4","Substance Name":"Rhenium telluride (ReTe2)","IUPAC Name":"Bis(tellurido)rhenium","Molecular Formula":"ReTe2","SMILES":"[Te]=[Re]=[Te]","InChI":"InChI=1S/Re.2Te","InChIKey":"ZNDWMUJQNKFBMN-UHFFFAOYSA-N","Average Mass":441.41,"Monoisotopic Mass":446.7682}
{"CAS":"66-71-7","Substance Name":"1,10-Phenanthroline","IUPAC Name":"1,10-Phenanthroline","Molecular Formula":"C12H8N2","SMILES":"C1=CC2=C(N=C1)C1=C(C=CC=N1)C=C2","InChI":"InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","InChIKey":"DGEZNRSVGBDHLK-UHFFFAOYSA-N","Average Mass":180.21,"Monoisotopic Mass":180.06875}
{"CAS":"19700-21-1","Substance Name":"Geosmin","Molecular Formula":"C12H22O","SMILES":"C[C@H]1CCC[C@@]2(C)CCCC[C@]12O","InChI":"InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1","InChIKey":"JLPUXFOGCDVKGO-TUAOUCFPSA-N","Average Mass":182.307,"Monoisotopic Mass":182.16707}
{"CAS":"150999-05-6","Substance Name":"Vicenistatin","Molecular Formula":"C30H48N2O4","SMILES":"CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C\\C=C(C)\\C\\C(C)=C\\C=C\\CC[C@H](C)CNC(=O)\\C=C\\C=C\\[C@@H]2C)O[C@@H]1C","InChI":"InChI=1S/C30H48N2O4/c1-21-12-8-7-9-13-23(3)20-32-28(34)15-11-10-14-24(4)27(17-16-22(2)18-21)36-29-19-26(33)30(31-6)25(5)35-29/h7-8,10-12,14-16,23-27,29-31,33H,9,13,17-20H2,1-6H3,(H,32,34)/b8-7+,14-10+,15-11+,21-12+,22-16+/t23-,24-,25+,26-,27-,29-,30+/m0/s1","InChIKey":"FINGADBUNZWVLV-KVAOKYIVSA-N","Average Mass":500.724,"Monoisotopic Mass":500.36141}
{"CAS":"821-42-1","Substance Name":"2-Pentenedial","Molecular Formula":"C5H6O2","SMILES":"O=CCC=CC=O","InChI":"InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2","InChIKey":"NEOPYIBVKJWHMN-UHFFFAOYSA-N","Average Mass":98.101,"Monoisotopic Mass":98.03678}
{"CAS":"902-04-5","Substance Name":"2'-Deoxyguanosine 5'-phosphate","IUPAC Name":"2'-Deoxy-5'-guanylic acid","Molecular Formula":"C10H14N5O7P","SMILES":"NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1","InChI":"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1","InChIKey":"LTFMZDNNPPEQNG-KVQBGUIXSA-N","Average Mass":347.224,"Monoisotopic Mass":347.06309}
{"CAS":"3841-11-0","Substance Name":"Fluperolone","IUPAC Name":"(1R,3aS,3bS,9aS,9bR,10S,11aS)-9b-Fluoro-1,10-dihydroxy-1-[(2S)-2-hydroxypropanoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,9a,9b,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C22H29FO5","SMILES":"C[C@H](O)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","InChI":"InChI=1S/C22H29FO5/c1-12(24)18(27)21(28)9-7-15-16-5-4-13-10-14(25)6-8-19(13,2)22(16,23)17(26)11-20(15,21)3/h6,8,10,12,15-17,24,26,28H,4-5,7,9,11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1","InChIKey":"SLVCCRYLKTYUQP-DVTGEIKXSA-N","Average Mass":392.467,"Monoisotopic Mass":392.1999}
{"CAS":"20262-76-4","Substance Name":"C.I. Food Blue 5:2","IUPAC Name":"Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate","Molecular Formula":"C27H31N2NaO7S2","SMILES":"[Na+].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C(O)=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C27H32N2O7S2.Na/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;+1/p-1","InChIKey":"PMLFOMWMYRKZRF-UHFFFAOYSA-M","Average Mass":582.66,"Monoisotopic Mass":582.14704}
{"CAS":"2777-79-9","Substance Name":"Zygacine","IUPAC Name":"4beta,14,15alpha,16beta,20-Pentahydroxy-4,9-epoxycevan-3beta-yl acetate","Molecular Formula":"C29H45NO8","SMILES":"[H][C@@]12C[C@]34O[C@]5(O)[C@H](CC[C@@]3(C)[C@]5([H])CC[C@@]4([H])[C@]1(O)[C@@H](O)[C@H](O)[C@@]1([H])[C@@]2([H])CN2C[C@@H](C)CC[C@@]2([H])[C@@]1(C)O)OC(C)=O","InChI":"InChI=1S/C29H45NO8/c1-14-5-8-20-26(4,34)22-16(13-30(20)12-14)17-11-27-19(28(17,35)24(33)23(22)32)7-6-18-25(27,3)10-9-21(37-15(2)31)29(18,36)38-27/h14,16-24,32-36H,5-13H2,1-4H3/t14-,16-,17-,18-,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-/m0/s1","InChIKey":"IGDRXLIXNAWBBF-JRLIYKMQSA-N","Average Mass":535.678,"Monoisotopic Mass":535.31452}
{"CAS":"123-73-9","Substance Name":"(E)-Crotonaldehyde","IUPAC Name":"(2E)-But-2-enal","Molecular Formula":"C4H6O","SMILES":"C\\C=C\\C=O","InChI":"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+","InChIKey":"MLUCVPSAIODCQM-NSCUHMNNSA-N","Average Mass":70.091,"Monoisotopic Mass":70.04187}
{"CAS":"533-49-3","Substance Name":"L-Erythrose","IUPAC Name":"(2S,3S)-2,3,4-Trihydroxybutanal","Molecular Formula":"C4H8O4","SMILES":"OC[C@H](O)[C@H](O)C=O","InChI":"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1","InChIKey":"YTBSYETUWUMLBZ-DMTCNVIQSA-N","Average Mass":120.104,"Monoisotopic Mass":120.04226}
{"CAS":"527-50-4","Substance Name":"L-threo-2-Pentulose","IUPAC Name":"L-Xylulose","Molecular Formula":"C5H10O5","SMILES":"OC[C@H](O)[C@@H](O)C(=O)CO","InChI":"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1","InChIKey":"ZAQJHHRNXZUBTE-WVZVXSGGSA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"12033-56-6","Substance Name":"Nitrogen sulfide (NS)","IUPAC Name":"Sulfanylideneamino","Molecular Formula":"NS","SMILES":"[N]=S","InChI":"InChI=1S/NS/c1-2","InChIKey":"QXTCFDCJXWLNAP-UHFFFAOYSA-N","Average Mass":46.07,"Monoisotopic Mass":45.97514}
{"CAS":"34284-75-8","Substance Name":"4-(2-Aminoethyl)benzenesulfonylfluoride","IUPAC Name":"4-(2-Aminoethyl)benzene-1-sulfonyl fluoride","Molecular Formula":"C8H10FNO2S","SMILES":"NCCC1=CC=C(C=C1)S(F)(=O)=O","InChI":"InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2","InChIKey":"MGSKVZWGBWPBTF-UHFFFAOYSA-N","Average Mass":203.23,"Monoisotopic Mass":203.04163}
{"CAS":"463-83-2","Substance Name":"1,1,1-Ethanetriol","Molecular Formula":"C2H6O3","SMILES":"CC(O)(O)O","InChI":"InChI=1S/C2H6O3/c1-2(3,4)5/h3-5H,1H3","InChIKey":"MAYUCBCSAVDUKG-UHFFFAOYSA-N","Average Mass":78.067,"Monoisotopic Mass":78.03169}
{"CAS":"869-06-7","Substance Name":"Magnesium malate","IUPAC Name":"Magnesium 2-hydroxybutanedioate","Molecular Formula":"C4H4MgO5","SMILES":"[Mg++].OC(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O5.Mg/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2","InChIKey":"JFQQIWNDAXACSR-UHFFFAOYSA-L","Average Mass":156.376,"Monoisotopic Mass":155.99092}
{"CAS":"113-48-4","Substance Name":"Octylbicycloheptenedicarboximide","IUPAC Name":"2-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione","Molecular Formula":"C17H25NO2","SMILES":"CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O","InChI":"InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3","InChIKey":"WLLGXSLBOPFWQV-UHFFFAOYSA-N","Average Mass":275.392,"Monoisotopic Mass":275.18853}
{"CAS":"84880-03-5","Substance Name":"Cefpimizole","Molecular Formula":"C28H26N6O10S2","SMILES":"[H][C@]12SCC(C[N+]3=CC=C(CCS(O)(=O)=O)C=C3)=C(N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)C1=C(N=CN1)C(O)=O)C1=CC=CC=C1)C([O-])=O","InChI":"InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1","InChIKey":"LNZMRLHZGOBKAN-KAWPREARSA-N","Average Mass":670.67,"Monoisotopic Mass":670.11518}
{"CAS":"12125-80-3","Substance Name":"Ferrocenium","Molecular Formula":"C10H10Fe","SMILES":"[Fe+3].c1cccc1.c1cccc1","Average Mass":186.033,"Monoisotopic Mass":186.01154}
{"CAS":"5230-87-5","Substance Name":"Anisatin","IUPAC Name":"(1R,3'S,4R,5R,6aR,7R,9R,9aS)-1,5,6a,7-Tetrahydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione","Molecular Formula":"C15H20O8","SMILES":"C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3","InChI":"InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1","InChIKey":"GEVWHIDSUOMVRI-QWNPAUMXSA-N","Average Mass":328.317,"Monoisotopic Mass":328.11582}
{"CAS":"56-18-8","Substance Name":"Norspermidine","IUPAC Name":"N~1~-(3-Aminopropyl)propane-1,3-diamine","Molecular Formula":"C6H17N3","SMILES":"NCCCNCCCN","InChI":"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","InChIKey":"OTBHHUPVCYLGQO-UHFFFAOYSA-N","Average Mass":131.223,"Monoisotopic Mass":131.14225}
{"CAS":"24506-68-1","Substance Name":"Barakol","IUPAC Name":"2,5-Dimethyl-3aH-pyrano[2,3,4-de][1]benzopyran-3a,8-diol","Molecular Formula":"C13H12O4","SMILES":"CC1=CC2=CC(O)=CC3=C2C(O)(O1)C=C(C)O3","InChI":"InChI=1/C13H12O4/c1-7-3-9-4-10(14)5-11-12(9)13(15,17-7)6-8(2)16-11/h3-6,14-15H,1-2H3","InChIKey":"LVPNMZHEDIKUFK-UHFFFAOYSA-N","Average Mass":232.235,"Monoisotopic Mass":232.07356}
{"CAS":"7440-11-1","Substance Name":"Mendelevium","IUPAC Name":"Mendelevium","Molecular Formula":"Md","SMILES":"[Md]","InChI":"InChI=1S/Md","InChIKey":"MQVSLOYRCXQRPM-UHFFFAOYSA-N","Average Mass":258,"Monoisotopic Mass":258}
{"CAS":"7647-18-9","Substance Name":"Antimony pentachloride","IUPAC Name":"Pentachloro-lambda~5~-stibane","Molecular Formula":"Cl5Sb","SMILES":"Cl[Sb](Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/5ClH.Sb/h5*1H;/q;;;;;+5/p-5","InChIKey":"VMPVEPPRYRXYNP-UHFFFAOYSA-I","Average Mass":299.01,"Monoisotopic Mass":295.74807}
{"CAS":"154361-50-9","Substance Name":"Capecitabine","IUPAC Name":"5'-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine","Molecular Formula":"C15H22FN3O6","SMILES":"CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1","InChIKey":"GAGWJHPBXLXJQN-UORFTKCHSA-N","Average Mass":359.354,"Monoisotopic Mass":359.14926}
{"CAS":"63880-43-3","Substance Name":"1-[1-(o-Fluorobenzyl)-2-pyrryl]-2-(di-sec-butylamino)ethanol","Molecular Formula":"C21H31FN2O","SMILES":"CCC(C)N(CC(O)C1=CC=CN1CC1=C(F)C=CC=C1)C(C)CC","InChI":"InChI=1/C21H31FN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3","InChIKey":"FXQMNNHPOYWWKI-UHFFFAOYNA-N","Average Mass":346.49,"Monoisotopic Mass":346.24204}
{"CAS":"936091-26-8","Substance Name":"Fedratinib","IUPAC Name":"N-tert-Butyl-3-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]benzene-1-sulfonamide","Molecular Formula":"C27H36N6O3S","SMILES":"CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N=C1NC1=CC(=CC=C1)S(=O)(=O)NC(C)(C)C","InChI":"InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)","InChIKey":"JOOXLOJCABQBSG-UHFFFAOYSA-N","Average Mass":524.68,"Monoisotopic Mass":524.25696}
{"CAS":"3414-84-4","Substance Name":"6-Methylenedihydroepoxymorphine","IUPAC Name":"17-Methyl-6-methylidene-5alpha-4,5-epoxymorphinan-3-ol","Molecular Formula":"C18H21NO2","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2CCC4=C)=C35","InChI":"InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h4,6,12-13,17,20H,1,3,5,7-9H2,2H3/t12-,13+,17-,18-/m0/s1","InChIKey":"LBCZKDPFDXFDTN-GGNLRSJOSA-N","Average Mass":283.371,"Monoisotopic Mass":283.15723}
{"CAS":"918633-87-1","Substance Name":"Evofosfamide","IUPAC Name":"(1-Methyl-2-nitro-1H-imidazol-5-yl)methyl N,N'-bis(2-bromoethyl)phosphorodiamidate","Molecular Formula":"C9H16Br2N5O4P","SMILES":"CN1C(COP(=O)(NCCBr)NCCBr)=CN=C1[N+]([O-])=O","InChI":"InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)","InChIKey":"UGJWRPJDTDGERK-UHFFFAOYSA-N","Average Mass":449.04,"Monoisotopic Mass":446.93067}
{"CAS":"32315-10-9","Substance Name":"Bis(trichloromethyl) carbonate","IUPAC Name":"Bis(trichloromethyl) carbonate","Molecular Formula":"C3Cl6O3","SMILES":"ClC(Cl)(Cl)OC(=O)OC(Cl)(Cl)Cl","InChI":"InChI=1S/C3Cl6O3/c4-2(5,6)11-1(10)12-3(7,8)9","InChIKey":"UCPYLLCMEDAXFR-UHFFFAOYSA-N","Average Mass":296.73,"Monoisotopic Mass":293.79786}
{"CAS":"10102-24-6","Substance Name":"Lithium silicate","IUPAC Name":"Dilithium oxosilanebis(olate)","Molecular Formula":"Li2O3Si","SMILES":"[Li+].[Li+].[O-][Si]([O-])=O","InChI":"InChI=1S/2Li.O3Si/c;;1-4(2)3/q2*+1;-2","InChIKey":"PAZHGORSDKKUPI-UHFFFAOYSA-N","Average Mass":89.96,"Monoisotopic Mass":89.99368}
{"CAS":"70-18-8","Substance Name":"Glutathione","IUPAC Name":"L-gamma-Glutamyl-L-cysteinylglycine","Molecular Formula":"C10H17N3O6S","SMILES":"N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O","InChI":"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1","InChIKey":"RWSXRVCMGQZWBV-WDSKDSINSA-N","Average Mass":307.32,"Monoisotopic Mass":307.08381}
{"CAS":"538-07-8","Substance Name":"Ethylbis(2-chloroethyl)amine","IUPAC Name":"2-Chloro-N-(2-chloroethyl)-N-ethylethan-1-amine","Molecular Formula":"C6H13Cl2N","SMILES":"CCN(CCCl)CCCl","InChI":"InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3","InChIKey":"UQZPGHOJMQTOHB-UHFFFAOYSA-N","Average Mass":170.08,"Monoisotopic Mass":169.04251}
{"CAS":"123557-91-5","Substance Name":"3-Hydroxy-5,7-bis(2-methyl-2-propanyl)-3-(trifluoromethyl)-1-benzofuran-2(3H)-one","IUPAC Name":"5,7-Di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2(3H)-one","Molecular Formula":"C17H21F3O3","SMILES":"CC(C)(C)C1=CC(=C2OC(=O)C(O)(C2=C1)C(F)(F)F)C(C)(C)C","InChI":"InChI=1/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3","InChIKey":"RVNOANDLZIIFHB-UHFFFAOYSA-N","Average Mass":330.347,"Monoisotopic Mass":330.14428}
{"CAS":"13819-84-6","Substance Name":"Molybdenum pentafluoride","IUPAC Name":"Molybdenum(5+) pentafluoride","Molecular Formula":"F5Mo","SMILES":"F[Mo](F)(F)(F)F","InChI":"InChI=1S/5FH.Mo/h5*1H;/q;;;;;+5/p-5","InChIKey":"NBJFDNVXVFBQDX-UHFFFAOYSA-I","Average Mass":190.94,"Monoisotopic Mass":192.89742}
{"CAS":"4712-70-3","Substance Name":"N,N-Diethyl-3-imino-8-methyl-3H-phenoxazin-7-amine--hydrogen chloride (1/1)","IUPAC Name":"N,N-Diethyl-3-imino-8-methyl-3H-phenoxazin-7-amine--hydrogen chloride (1/1)","Molecular Formula":"C17H20ClN3O","SMILES":"Cl.CCN(CC)C1=CC2=C(C=C1C)N=C1C=CC(=N)C=C1O2","InChI":"InChI=1S/C17H19N3O.ClH/c1-4-20(5-2)15-10-17-14(8-11(15)3)19-13-7-6-12(18)9-16(13)21-17;/h6-10,18H,4-5H2,1-3H3;1H","InChIKey":"XMAQRXBYSXSCFU-UHFFFAOYSA-N","Average Mass":317.82,"Monoisotopic Mass":317.12949}
{"CAS":"97825-25-7","Substance Name":"Ractopamine","IUPAC Name":"4-(1-Hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol","Molecular Formula":"C18H23NO3","SMILES":"CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3","InChIKey":"YJQZYXCXBBCEAQ-UHFFFAOYSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"315183-21-2","Substance Name":"2-(4-Benzylpiperazin-1-yl)-N-((2-hydroxy-3-prop-2-enyl-phenyl)methylideneamino)acetamide","IUPAC Name":"2-(4-Benzylpiperazin-1-yl)-N'-{(E)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene}acetohydrazide","Molecular Formula":"C23H28N4O2","SMILES":"OC1=C(CC=C)C=CC=C1\\C=N\\NC(=O)CN1CCN(CC2=CC=CC=C2)CC1","InChI":"InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+","InChIKey":"YQNRVGJCPCNMKT-LFVJCYFKSA-N","Average Mass":392.503,"Monoisotopic Mass":392.22123}
{"CAS":"485-19-8","Substance Name":"(+)-Reticuline","IUPAC Name":"(1S)-1-[(3-Hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol","Molecular Formula":"C19H23NO4","SMILES":"COC1=CC=C(C[C@@H]2N(C)CCC3=CC(OC)=C(O)C=C23)C=C1O","InChI":"InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1","InChIKey":"BHLYRWXGMIUIHG-HNNXBMFYSA-N","Average Mass":329.396,"Monoisotopic Mass":329.16271}
{"CAS":"4656-04-6","Substance Name":"Bis(trimethylsilyl)mercury","IUPAC Name":"Mercury--trimethylsilyl (1/2)","Molecular Formula":"C6H18HgSi2","SMILES":"[Hg].C[Si](C)C.C[Si](C)C","InChI":"InChI=1S/2C3H9Si.Hg/c2*1-4(2)3;/h2*1-3H3;","InChIKey":"RKCQQCXHUWKHGR-UHFFFAOYSA-N","Average Mass":346.97,"Monoisotopic Mass":348.06535}
{"CAS":"17674-34-9","Substance Name":"Scandium(III) hydroxide","IUPAC Name":"Scandium trihydroxide","Molecular Formula":"H3O3Sc","SMILES":"O[Sc](O)O","InChI":"InChI=1S/3H2O.Sc/h3*1H2;/q;;;+3/p-3","InChIKey":"LQPWUWOODZHKKW-UHFFFAOYSA-K","Average Mass":95.977,"Monoisotopic Mass":95.96413}
{"CAS":"95-14-7","Substance Name":"1,2,3-Benzotriazole","IUPAC Name":"1H-Benzotriazole","Molecular Formula":"C6H5N3","SMILES":"N1N=NC2=C1C=CC=C2","InChI":"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)","InChIKey":"QRUDEWIWKLJBPS-UHFFFAOYSA-N","Average Mass":119.127,"Monoisotopic Mass":119.04835}
{"CAS":"2219332-48-4","Substance Name":"5F-PCN","Molecular Formula":"C23H22FN3O","SMILES":"FCCCCCN1C=C(C(=O)NC2=CC=CC3=CC=CC=C23)C2=C1C=CN=C2","InChI":"InChI=1S/C23H22FN3O/c24-12-4-1-5-14-27-16-20(19-15-25-13-11-22(19)27)23(28)26-21-10-6-8-17-7-2-3-9-18(17)21/h2-3,6-11,13,15-16H,1,4-5,12,14H2,(H,26,28)","InChIKey":"BRRZRRZUERBDQL-UHFFFAOYSA-N","Average Mass":375.447,"Monoisotopic Mass":375.17469}
{"CAS":"NOCAS_1336488","Substance Name":"Nebraskanic acid","Molecular Formula":"C24H46O4","SMILES":"CCCCCC[C@@H](O)C\\C=C/CCCCCCC[C@@H](O)CCCCCC(O)=O","InChI":"InChI=1S/C24H46O4/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)20-15-11-16-21-24(27)28/h9,13,22-23,25-26H,2-8,10-12,14-21H2,1H3,(H,27,28)/b13-9-/t22-,23-/m1/s1","InChIKey":"XTSZRMFZUAMBRN-FIIQTUGESA-N","Average Mass":398.628,"Monoisotopic Mass":398.33961}
{"CAS":"7492-32-2","Substance Name":"Isopropamide","IUPAC Name":"4-Amino-N-methyl-4-oxo-3,3-diphenyl-N,N-di(propan-2-yl)butan-1-aminium","Molecular Formula":"C23H33N2O","SMILES":"CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C","InChI":"InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1","InChIKey":"JTPUMZTWMWIVPA-UHFFFAOYSA-O","Average Mass":353.529,"Monoisotopic Mass":353.25874}
{"CAS":"50897-35-3","Substance Name":"(24R)-5alpha-Campestane","IUPAC Name":"(24R)-5alpha-Ergostane","Molecular Formula":"C28H50","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C","InChI":"InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1","InChIKey":"WAAWMJYYKITCGF-IOIYRQMXSA-N","Average Mass":386.708,"Monoisotopic Mass":386.39125}
{"CAS":"141505-33-1","Substance Name":"Levosimendan","IUPAC Name":"{4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}carbonohydrazonoyl dicyanide","Molecular Formula":"C14H12N6O","SMILES":"C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1","InChI":"InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1","InChIKey":"WHXMKTBCFHIYNQ-SECBINFHSA-N","Average Mass":280.291,"Monoisotopic Mass":280.10726}
{"CAS":"13517-11-8","Substance Name":"Hypobromous acid","Molecular Formula":"BrHO","SMILES":"OBr","InChI":"InChI=1S/BrHO/c1-2/h2H","InChIKey":"CUILPNURFADTPE-UHFFFAOYSA-N","Average Mass":96.911,"Monoisotopic Mass":95.92108}
{"CAS":"93101-02-1","Substance Name":"4-Chloro-N-{1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene}benzene-1-sulfonamide","IUPAC Name":"4-Chloro-N-{(2Z)-1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene}benzene-1-sulfonamide","Molecular Formula":"C19H20ClN3O4S","SMILES":"[O-][N+](=O)C1=CC=C(CCN2CCCC\\C2=N\\S(=O)(=O)C2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C19H20ClN3O4S/c20-16-6-10-18(11-7-16)28(26,27)21-19-3-1-2-13-22(19)14-12-15-4-8-17(9-5-15)23(24)25/h4-11H,1-3,12-14H2/b21-19-","InChIKey":"BKRSVROQVRTSND-VZCXRCSSSA-N","Average Mass":421.9,"Monoisotopic Mass":421.0863}
{"CAS":"99755-59-6","Substance Name":"Rotigotine","IUPAC Name":"(6S)-6-{Propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol","Molecular Formula":"C19H25NOS","SMILES":"CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1","InChI":"InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1","InChIKey":"KFQYTPMOWPVWEJ-INIZCTEOSA-N","Average Mass":315.48,"Monoisotopic Mass":315.16569}
{"CAS":"1611-35-4","Substance Name":"Glycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-","IUPAC Name":"2,2',2'',2'''-{(1,1-Dioxo-1,3-dihydro-2,1lambda~6~-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid","Molecular Formula":"C31H32N2O13S","SMILES":"CC1=CC(=CC(CN(CC(O)=O)CC(O)=O)=C1O)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC(CN(CC(O)=O)CC(O)=O)=C(O)C(C)=C1","InChI":"InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)","InChIKey":"ORZHVTYKPFFVMG-UHFFFAOYSA-N","Average Mass":672.66,"Monoisotopic Mass":672.16251}
{"CAS":"72558-82-8","Substance Name":"Ceftazidime","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-[(pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C22H22N6O7S2","SMILES":"[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\C1=CSC(N)=N1)C([O-])=O","InChI":"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1","InChIKey":"ORFOPKXBNMVMKC-DWVKKRMSSA-N","Average Mass":546.57,"Monoisotopic Mass":546.09914}
{"CAS":"572902-88-6","Substance Name":"1,1-Dibromo-2-iodoethene","Molecular Formula":"C2HBr2I","SMILES":"[H]C(I)=C(Br)Br","InChI":"InChI=1S/C2HBr2I/c3-2(4)1-5/h1H","InChIKey":"XQBJKLVQMOQFEB-UHFFFAOYSA-N","Average Mass":311.742,"Monoisotopic Mass":309.74897}
{"CAS":"36518-11-3","Substance Name":"3,7-Dimethyl-8,11-dioxo-2,6,9-dodecatrienal","Molecular Formula":"C14H18O3","SMILES":"CC(=O)C=CC(=O)C(C)=CCCC(C)=CC=O","InChI":"InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3","InChIKey":"PQXIJIXNDRFJBT-UHFFFAOYSA-N","Average Mass":234.295,"Monoisotopic Mass":234.12559}
{"CAS":"97-18-7","Substance Name":"Bithionol","IUPAC Name":"2,2'-Sulfanediylbis(4,6-dichlorophenol)","Molecular Formula":"C12H6Cl4O2S","SMILES":"OC1=C(Cl)C=C(Cl)C=C1SC1=C(O)C(Cl)=CC(Cl)=C1","InChI":"InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H","InChIKey":"JFIOVJDNOJYLKP-UHFFFAOYSA-N","Average Mass":356.04,"Monoisotopic Mass":353.88426}
{"CAS":"7045-42-3","Substance Name":"Pedunculagin","IUPAC Name":"(10aR,12aR,25aR,25bS)-2,3,4,5,6,7,11,17,18,19,20,21,22-Tridecahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecine-9,15,\n24,27-tetrone","Molecular Formula":"C34H24O22","SMILES":"[H]C1(O)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]2([H])[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H]","InChI":"InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1","InChIKey":"IYMHVUYNBVWXKH-ZITZVVOASA-N","Average Mass":784.544,"Monoisotopic Mass":784.07592}
{"CAS":"490-23-3","Substance Name":"beta-Tocotrienol","IUPAC Name":"(2R)-2,5,8-Trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol","Molecular Formula":"C28H42O2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2C","InChI":"InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1","InChIKey":"FGYKUFVNYVMTAM-WAZJVIJMSA-N","Average Mass":410.642,"Monoisotopic Mass":410.31848}
{"CAS":"12633-97-5","Substance Name":"Aluminium oxynitride"}
{"CAS":"581-28-2","Substance Name":"2-Acridinamine (9CI)","IUPAC Name":"Acridin-2-amine","Molecular Formula":"C13H10N2","SMILES":"NC1=CC2=CC3=CC=CC=C3N=C2C=C1","InChI":"InChI=1S/C13H10N2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-8H,14H2","InChIKey":"UTXPWBKKZFLMPZ-UHFFFAOYSA-N","Average Mass":194.237,"Monoisotopic Mass":194.0844}
{"CAS":"51579-82-9","Substance Name":"Amfenac","IUPAC Name":"(2-Amino-3-benzoylphenyl)acetic acid","Molecular Formula":"C15H13NO3","SMILES":"NC1=C(C=CC=C1CC(O)=O)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)","InChIKey":"SOYCMDCMZDHQFP-UHFFFAOYSA-N","Average Mass":255.273,"Monoisotopic Mass":255.08954}
{"CAS":"123-75-1","Substance Name":"Pyrrolidine","IUPAC Name":"Pyrrolidine","Molecular Formula":"C4H9N","SMILES":"C1CCNC1","InChI":"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","InChIKey":"RWRDLPDLKQPQOW-UHFFFAOYSA-N","Average Mass":71.123,"Monoisotopic Mass":71.0735}
{"CAS":"5696-09-3","Substance Name":"Proxazole","IUPAC Name":"N,N-Diethyl-2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine","Molecular Formula":"C17H25N3O","SMILES":"CCC(C1=NOC(CCN(CC)CC)=N1)C1=CC=CC=C1","InChI":"InChI=1/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3","InChIKey":"OLTAWOVKGWWERU-UHFFFAOYSA-N","Average Mass":287.407,"Monoisotopic Mass":287.19976}
{"CAS":"1354632-02-2","Substance Name":"2-(2,5-Dimethoxy-4-methylphenyl)-N-(2-methoxybenzyl)ethanamine","IUPAC Name":"2-(2,5-Dimethoxy-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C19H25NO3","SMILES":"COC1=CC(CCNCC2=C(OC)C=CC=C2)=C(OC)C=C1C","InChI":"InChI=1S/C19H25NO3/c1-14-11-19(23-4)15(12-18(14)22-3)9-10-20-13-16-7-5-6-8-17(16)21-2/h5-8,11-12,20H,9-10,13H2,1-4H3","InChIKey":"UTVHBNXCFSATDB-UHFFFAOYSA-N","Average Mass":315.413,"Monoisotopic Mass":315.18344}
{"CAS":"635-41-6","Substance Name":"Trimetozine","IUPAC Name":"(Morpholin-4-yl)(3,4,5-trimethoxyphenyl)methanone","Molecular Formula":"C14H19NO5","SMILES":"COC1=CC(=CC(OC)=C1OC)C(=O)N1CCOCC1","InChI":"InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3","InChIKey":"XWVOEFLBOSSYGM-UHFFFAOYSA-N","Average Mass":281.308,"Monoisotopic Mass":281.12632}
{"CAS":"109-55-7","Substance Name":"3-(Dimethylamino)propylamine","IUPAC Name":"N~1~,N~1~-Dimethylpropane-1,3-diamine","Molecular Formula":"C5H14N2","SMILES":"CN(C)CCCN","InChI":"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","InChIKey":"IUNMPGNGSSIWFP-UHFFFAOYSA-N","Average Mass":102.181,"Monoisotopic Mass":102.1157}
{"CAS":"166599-63-9","Substance Name":"6-Bromopravadoline","IUPAC Name":"{6-Bromo-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}(4-methoxyphenyl)methanone","Molecular Formula":"C23H25BrN2O3","SMILES":"COC1=CC=C(C=C1)C(=O)C1=C(C)N(CCN2CCOCC2)C2=CC(Br)=CC=C12","InChI":"InChI=1S/C23H25BrN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3","InChIKey":"DUYGSAPQVOBOCS-UHFFFAOYSA-N","Average Mass":457.368,"Monoisotopic Mass":456.10486}
{"CAS":"938067-78-8","Substance Name":"3-Fluoro-N-(4-fluorophenyl)-4-hydroxy-N-(4-hydroxyphenyl)benzamide","Molecular Formula":"C19H13F2NO3","SMILES":"OC1=CC=C(C=C1)N(C(=O)C1=CC(F)=C(O)C=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H","InChIKey":"FBCQEUMZZNVQKD-UHFFFAOYSA-N","Average Mass":341.314,"Monoisotopic Mass":341.08635}
{"CAS":"4482-83-1","Substance Name":"2,2′-[[2,4,6-Trihydroxy-5-(1-oxobutyl)-1,3-phenylene]bis(methylene)]bis[3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-2,5-cyclohexadien-1-one]","Molecular Formula":"C36H44O12","SMILES":"CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C1O","InChI":"InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-42,45-48H,8-15H2,1-7H3","InChIKey":"CBJLTLWLKQTVHD-UHFFFAOYSA-N","Average Mass":668.736,"Monoisotopic Mass":668.28328}
{"CAS":"367-93-1","Substance Name":"Isopropyl beta-D-1-thiogalactopyranoside","IUPAC Name":"Propan-2-yl 1-thio-beta-D-galactopyranoside","Molecular Formula":"C9H18O5S","SMILES":"CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1","InChIKey":"BPHPUYQFMNQIOC-NXRLNHOXSA-N","Average Mass":238.3,"Monoisotopic Mass":238.08749}
{"CAS":"13520-78-0","Substance Name":"Tungsten tetrachloride oxide","Molecular Formula":"Cl4OW","SMILES":"[O--].[Cl-].[W+6]","InChI":"InChI=1S/ClH.O.W/h1H;;/q;-2;+6/p-1","InChIKey":"GDDGPTFZGBUCBF-UHFFFAOYSA-M","Average Mass":341.64,"Monoisotopic Mass":339.82126}
{"CAS":"25057-89-0","Substance Name":"Bentazone","IUPAC Name":"3-(Propan-2-yl)-2lambda~6~,1,3-benzothiadiazine-2,2,4(1H,3H)-trione","Molecular Formula":"C10H12N2O3S","SMILES":"CC(C)N1C(=O)C2=C(NS1(=O)=O)C=CC=C2","InChI":"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3","InChIKey":"ZOMSMJKLGFBRBS-UHFFFAOYSA-N","Average Mass":240.28,"Monoisotopic Mass":240.05686}
{"CAS":"35523-89-8","Substance Name":"Saxitoxin","IUPAC Name":"[(3aS,4R,10aS)-10,10-Dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate","Molecular Formula":"C10H17N7O4","SMILES":"NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22NC(=N)N[C@@H]12","InChI":"InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1","InChIKey":"RPQXVSUAYFXFJA-HGRQIUPRSA-N","Average Mass":299.291,"Monoisotopic Mass":299.1342}
{"CAS":"23623-36-1","Substance Name":"Estrone cyanate","Molecular Formula":"C19H21NO2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC#N)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H21NO2/c1-19-9-8-15-14-5-3-13(22-11-20)10-12(14)2-4-16(15)17(19)6-7-18(19)21/h3,5,10,15-17H,2,4,6-9H2,1H3/t15-,16-,17+,19+/m1/s1","InChIKey":"OIOQBNDENVAFEU-VXNCWWDNSA-N","Average Mass":295.382,"Monoisotopic Mass":295.15723}
{"CAS":"50373-53-0","Substance Name":"(S)-lavandulol","IUPAC Name":"(2S)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol","Molecular Formula":"C10H18O","SMILES":"CC(C)=CC[C@H](CO)C(C)=C","InChI":"InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m1/s1","InChIKey":"CZVXBFUKBZRMKR-SNVBAGLBSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"7782-49-2","Substance Name":"Selenium","IUPAC Name":"Selenium","Molecular Formula":"Se","SMILES":"[Se]","InChI":"InChI=1S/Se","InChIKey":"BUGBHKTXTAQXES-UHFFFAOYSA-N","Average Mass":78.971,"Monoisotopic Mass":79.91652}
{"CAS":"13820-41-2","Substance Name":"Ammonium tetrachloroplatinate(II)","IUPAC Name":"Diammonium tetrachloridoplatinate(2-)","Molecular Formula":"Cl4H8N2Pt","SMILES":"[NH4+].[NH4+].[Cl-].[Cl-].[Cl-].[Cl-].[Pt++]","InChI":"InChI=1S/4ClH.2H3N.Pt/h4*1H;2*1H3;/q;;;;;;+2/p-2","InChIKey":"QJIMNDWDOXTTBR-UHFFFAOYSA-L","Average Mass":372.96,"Monoisotopic Mass":370.90895}
{"CAS":"50-24-8","Substance Name":"Prednisolone","IUPAC Name":"11,17,21-Trihydroxypregna-1,4-diene-3,20-dione","Molecular Formula":"C21H28O5","SMILES":"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1","InChIKey":"OIGNJSKKLXVSLS-VWUMJDOOSA-N","Average Mass":360.45,"Monoisotopic Mass":360.19367}
{"CAS":"753-65-1","Substance Name":"Bromo(chloro)fluoro(iodo)methane","IUPAC Name":"Bromo(chloro)fluoro(iodo)methane","Molecular Formula":"CBrClFI","SMILES":"FC(Cl)(Br)I","InChI":"InChI=1/CBrClFI/c2-1(3,4)5","InChIKey":"XEGUVFFZWHRVAV-UHFFFAOYSA-N","Average Mass":273.27,"Monoisotopic Mass":271.79006}
{"CAS":"117523-47-4","Substance Name":"Mirfentanil","IUPAC Name":"N-[1-(2-Phenylethyl)piperidin-4-yl]-N-(pyrazin-2-yl)furan-2-carboxamide","Molecular Formula":"C22H24N4O2","SMILES":"O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=NC=CN=C1)C1=CC=CO1","InChI":"InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2","InChIKey":"BJZZDOLVVLWFHN-UHFFFAOYSA-N","Average Mass":376.46,"Monoisotopic Mass":376.18993}
{"CAS":"78459-19-5","Substance Name":"1-(3-((2-Hydroxy-3-(1-naphthyloxy)propyl)amino)-3-methylbutyl)-2-benzimidazolinone","IUPAC Name":"1-[3-({2-Hydroxy-3-[(naphthalen-1-yl)oxy]propyl}amino)-3-methylbutyl]-1,3-dihydro-2H-benzimidazol-2-one","Molecular Formula":"C25H29N3O3","SMILES":"CC(C)(CCN1C(=O)NC2=C1C=CC=C2)NCC(O)COC1=CC=CC2=C1C=CC=C2","InChI":"InChI=1/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30)","InChIKey":"YWRIUGFSIQMHJK-UHFFFAOYSA-N","Average Mass":419.525,"Monoisotopic Mass":419.22089}
{"CAS":"5329-21-5","Substance Name":"4,4'-propane-2,2-diylbis(2-nitrophenol)","IUPAC Name":"4,4'-(Propane-2,2-diyl)bis(2-nitrophenol)","Molecular Formula":"C15H14N2O6","SMILES":"CC(C)(C1=CC(=C(O)C=C1)[N+]([O-])=O)C1=CC(=C(O)C=C1)[N+]([O-])=O","InChI":"InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3","InChIKey":"LISYARSNTHASDG-UHFFFAOYSA-N","Average Mass":318.285,"Monoisotopic Mass":318.08519}
{"CAS":"127243-85-0","Substance Name":"Protein kinase inhibitor H89","Molecular Formula":"C20H20BrN3O2S","SMILES":"BrC1=CC=C(\\C=C\\CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1","InChI":"InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+","InChIKey":"ZKZXNDJNWUTGDK-NSCUHMNNSA-N","Average Mass":446.36,"Monoisotopic Mass":445.04596}
{"CAS":"1071-98-3","Substance Name":"Acetylenedicarbonitrile","IUPAC Name":"But-2-ynedinitrile","Molecular Formula":"C4N2","SMILES":"N#CC#CC#N","InChI":"InChI=1S/C4N2/c5-3-1-2-4-6","InChIKey":"ZEHZNAXXOOYTJM-UHFFFAOYSA-N","Average Mass":76.058,"Monoisotopic Mass":76.00615}
{"CAS":"14113-05-4","Substance Name":"trans-10-Hydroxy-2-decenoic acid","Molecular Formula":"C10H18O3","SMILES":"OCCCCCCC\\C=C\\C(O)=O","InChI":"InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)/b8-6+","InChIKey":"QHBZHVUGQROELI-SOFGYWHQSA-N","Average Mass":186.251,"Monoisotopic Mass":186.12559}
{"CAS":"1246770-52-4","Substance Name":"N-[(1R)-1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide","Molecular Formula":"C26H19Cl2N5O2","SMILES":"ClC1=CC(Cl)=C(C=C1)[C@H](CN1C=CN=C1)NC(=O)C1=CC=C(C=C1)C1=NN=C(O1)C1=CC=CC=C1","InChI":"InChI=1S/C26H19Cl2N5O2/c27-20-10-11-21(22(28)14-20)23(15-33-13-12-29-16-33)30-24(34)17-6-8-19(9-7-17)26-32-31-25(35-26)18-4-2-1-3-5-18/h1-14,16,23H,15H2,(H,30,34)/t23-/m0/s1","InChIKey":"CJPLMXOWZZCYHJ-QHCPKHFHSA-N","Average Mass":504.37,"Monoisotopic Mass":503.09158}
{"CAS":"77734-91-9","Substance Name":"Palytoxin","IUPAC Name":"(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-9-[(2R,3R,4R,5R,6S)-6-{(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-{(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-{(2S,3Z,5E,8R,\n9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-{(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(Aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1\n-yl}-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trien-1-yl}-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl}-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetra\nhydroxy-3-methyldec-4-en-1-yl}-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl}-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl}-3,4,5-trihydroxyoxan-2-yl]-2,5,8,\n9-tetrahydroxy-N-{(1E)-3-[(3-hydroxypropyl)amino]-3-oxoprop-1-en-1-yl}-3,7-dimethyldec-6-enamide (non-preferred name)","Molecular Formula":"C129H223N3O54","SMILES":"[H][C@]1(C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@@H](C[C@H](O)\\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]3O[C@H](\\C=C/[C@@H](O)[C@H](O)C[C@@H]4C[C@@H]5C[C@H](O4)[C@@H](CC[C@H]4O[C@H](CN)C[C@H]4O)O5)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1)[C@H](O)[C@H](O)CC[C@H](O)\\C=C\\[C@H](C)[C@@H](O)C[C@]1(O)O[C@H](C[C@@H](O)CCCCCCC[C@@]23C[C@@H](C)C[C@@](C)(O2)[C@@H](C[C@@H](C)CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@]2([H])O[C@H](C[C@H](O)[C@H](O)C(\\C)=C\\[C@H](O)C[C@@H](C)[C@H](O)C(=O)N\\C=C\\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]2O)O3)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1","InChIKey":"CWODDUGJZSCNGB-HQNRRURTSA-N","Average Mass":2680.17,"Monoisotopic Mass":2678.47959}
{"CAS":"12185-09-0","Substance Name":"Phosphanylidynephosphane","Molecular Formula":"P2","SMILES":"P#P","InChI":"InChI=1S/P2/c1-2","InChIKey":"FOBPTJZYDGNHLR-UHFFFAOYSA-N","Average Mass":61.94752,"Monoisotopic Mass":61.94752}
{"CAS":"540-18-1","Substance Name":"n-Amyl butyrate","IUPAC Name":"Pentyl butanoate","Molecular Formula":"C9H18O2","SMILES":"CCCCCOC(=O)CCC","InChI":"InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3","InChIKey":"CFNJLPHOBMVMNS-UHFFFAOYSA-N","Average Mass":158.241,"Monoisotopic Mass":158.13068}
{"CAS":"30751-05-4","Substance Name":"Troxipide","IUPAC Name":"3,4,5-Trimethoxy-N-(piperidin-3-yl)benzamide","Molecular Formula":"C15H22N2O4","SMILES":"COC1=CC(=CC(OC)=C1OC)C(=O)NC1CCCNC1","InChI":"InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)","InChIKey":"YSIITVVESCNIPR-UHFFFAOYSA-N","Average Mass":294.351,"Monoisotopic Mass":294.15796}
{"CAS":"226700-79-4","Substance Name":"Fosamprenavir","IUPAC Name":"(3S)-Oxolan-3-yl [(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenyl-3-(phosphonooxy)butan-2-yl]carbamate","Molecular Formula":"C25H36N3O9PS","SMILES":"CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1","InChIKey":"MLBVMOWEQCZNCC-OEMFJLHTSA-N","Average Mass":585.61,"Monoisotopic Mass":585.19099}
{"CAS":"1801552-03-3","Substance Name":"5-Fluoro-AMB","IUPAC Name":"Methyl N-[1-(5-fluoropentyl)-1H-indazole-3-carbonyl]-L-valinate","Molecular Formula":"C19H26FN3O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)C","InChI":"InChI=1S/C19H26FN3O3/c1-13(2)16(19(25)26-3)21-18(24)17-14-9-5-6-10-15(14)23(22-17)12-8-4-7-11-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,21,24)/t16-/m0/s1","InChIKey":"SAFXSUZMRLTBMM-INIZCTEOSA-N","Average Mass":363.433,"Monoisotopic Mass":363.19582}
{"CAS":"428-59-1","Substance Name":"Trifluoro(trifluoromethyl)oxirane","IUPAC Name":"2,2,3-Trifluoro-3-(trifluoromethyl)oxirane","Molecular Formula":"C3F6O","SMILES":"FC(F)(F)C1(F)OC1(F)F","InChI":"InChI=1/C3F6O/c4-1(2(5,6)7)3(8,9)10-1","InChIKey":"PGFXOWRDDHCDTE-UHFFFAOYSA-N","Average Mass":166.022,"Monoisotopic Mass":165.98533}
{"CAS":"79200-56-9","Substance Name":"(-)-Vince lactam","IUPAC Name":"(1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one","Molecular Formula":"C6H7NO","SMILES":"O=C1N[C@@H]2C[C@H]1C=C2","InChI":"InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m1/s1","InChIKey":"DDUFYKNOXPZZIW-UHNVWZDZSA-N","Average Mass":109.128,"Monoisotopic Mass":109.05276}
{"CAS":"3512-87-6","Substance Name":"Akuammine","IUPAC Name":"Methyl (16R,19E)-10-hydroxy-1-methyl-2beta-1,2-dihydro-2,17-epoxyakuammilan-16-carboxylate","Molecular Formula":"C22H26N2O4","SMILES":"[H][C@@]12C[C@@]3([H])\\C(CN1CC[C@@]14C5=CC(O)=CC=C5N(C)[C@@]21OC[C@@]34C(=O)OC)=C/C","InChI":"InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18-,20-,21-,22+/m0/s1","InChIKey":"YILKZADAWNUTTB-QLWRWLBVSA-N","Average Mass":382.46,"Monoisotopic Mass":382.18926}
{"CAS":"9003-20-7","Substance Name":"Polyvinyl acetate copolymer"}
{"CAS":"168010-52-4","Substance Name":"Prymnesin-2","IUPAC Name":"(11S)-1-{(2R,3R,4R,5S,6R)-6-[(1~2~R,1~4a~R,1~6~R,1~7~S,1~8~R,1~8a~R,2~2~R,2~3~S,2~4a~R,2~6~S,2~8~R,2~8a~S,3~2~R,3~3~R,3~4a~R,3~6~S,3~8~R,3~8a~R,4~2~R,4~4a~R,4~6~S,4~7~S,4~8a~S)-4~6~-{(4aS,5aS,6aR,7aS,\n10S,11aS,12aR,13aS,15R,15aR)-10-[(1Z,3Z,6R,8Z,10Z,18Z)-6-Amino-19-chlorononadeca-1,3,8,10,18-pentaene-12,16-diyn-1-yl]-15-hydroxyoctadecahydropyrano[3,2-b]pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[\n2,3-f]oxepin-2-yl}-2~8~-chloro-1~7~,1~8~,2~3~,3~3~,3~8~-pentahydroxy-4~7~-methyldotriacontahydro[1~2~,2~2~:2~6~,3~2~:3~6~,4~2~-quaterpyrano[3,2-b]pyran]-1~6~-yl]-3,4,5-trihydroxyoxan-2-yl}-11-chloro-3\n-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}hexadeca-13,15-diyne-2,4,6,7,8,9,10-heptol (non-preferred name)","Molecular Formula":"C96H136Cl3NO35","SMILES":"[H][C@]12CC[C@H](O[C@@]1([H])C[C@@]1([H])O[C@@]3([H])C[C@@H](O)[C@@]4([H])OC(CC[C@]4([H])O[C@@]3([H])C[C@@]1([H])O2)[C@@]1([H])O[C@]2([H])CC[C@@]([H])(O[C@@]2([H])C[C@@H]1C)[C@]1([H])C[C@@H](O)[C@@]2([H])O[C@]([H])([C@H](O)C[C@@]2([H])O1)[C@]1([H])C[C@@H](Cl)[C@@]2([H])O[C@]([H])([C@@H](O)C[C@@]2([H])O1)[C@@]1([H])CC[C@@]2([H])O[C@]([H])([C@@H](O)[C@@H](O)[C@@]2([H])O1)[C@]1([H])O[C@H](CC(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)CC(O)C(O)C(O)C(O)C(O)[C@@H](Cl)CC#CC#C)[C@H](O)[C@@H](O)[C@@H]1O)\\C=C/C=C\\C[C@H](N)C\\C=C/C=C\\C#CCCC#C\\C=C/Cl","InChI":"InChI=1S/C96H136Cl3NO35/c1-3-4-15-23-47(98)75(109)79(113)80(114)76(110)49(102)35-50(103)88(135-96-85(119)78(112)74(43-101)132-96)51(104)38-70-77(111)81(115)82(116)94(131-70)95-84(118)83(117)93-62(130-95)31-30-61(129-93)90-54(107)39-72-87(133-90)48(99)34-71(126-72)91-55(108)40-73-92(134-91)53(106)36-64(125-73)57-26-27-58-63(121-57)33-44(2)86(127-58)59-28-29-60-89(128-59)52(105)37-65-67(123-60)42-68-69(124-65)41-66-56(122-68)25-24-46(120-66)22-18-14-17-21-45(100)20-16-12-10-8-6-5-7-9-11-13-19-32-97/h1,8,10,12,14,16-19,22,32,44-96,101-119H,7,9,20-21,23-31,33-43,100H2,2H3/b10-8-,16-12-,17-14-,22-18-,32-19-/t44-,45+,46+,47-,48+,49?,50?,51?,52+,53+,54-,55+,56-,57+,58+,59?,60-,61+,62+,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73+,74+,75?,76?,77-,78+,79?,80?,81+,82-,83+,84-,85+,86-,87+,88?,89+,90+,91+,92+,93-,94+,95+,96+/m0/s1","InChIKey":"WCHCDYFGLWOFCV-GUPVPWLLSA-N","Average Mass":1970.47,"Monoisotopic Mass":1967.79585}
{"CAS":"84692-91-1","Substance Name":"Arglabin","IUPAC Name":"(3aR,4aS,6aS,9aS,9bS)-1,4a-Dimethyl-7-methylidene-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one","Molecular Formula":"C15H18O3","SMILES":"CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)C2=C)[C@H]13","InChI":"InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11-,12-,14-,15+/m0/s1","InChIKey":"UVJYAKBJSGRTHA-ZCRGAIPPSA-N","Average Mass":246.306,"Monoisotopic Mass":246.12559}
{"CAS":"34433-31-3","Substance Name":"1-(2-Hydroxyiminomethyl-1-pyridino)-3-(4-carbamoyl-1-pyridino)-2-oxapropane dichloride monohydrate","Molecular Formula":"C14H16Cl2N4O3","SMILES":"[Cl-].[Cl-].NC(=O)C1=CC=[N+](COC[N+]2=C(C=NO)C=CC=C2)C=C1","InChI":"InChI=1S/C14H14N4O3.2ClH/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20;;/h1-9H,10-11H2,(H-,15,19);2*1H","InChIKey":"QELSIJXWEROXOE-UHFFFAOYSA-N","Average Mass":359.21,"Monoisotopic Mass":358.05995}
{"CAS":"638-36-8","Substance Name":"2,6,10,14-Tetramethylhexadecane","IUPAC Name":"2,6,10,14-Tetramethylhexadecane","Molecular Formula":"C20H42","SMILES":"CCC(C)CCCC(C)CCCC(C)CCCC(C)C","InChI":"InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3","InChIKey":"GGYKPYDKXLHNTI-UHFFFAOYSA-N","Average Mass":282.556,"Monoisotopic Mass":282.32865}
{"CAS":"79-19-6","Substance Name":"Thiosemicarbazide","IUPAC Name":"Hydrazinecarbothioamide","Molecular Formula":"CH5N3S","SMILES":"NNC(N)=S","InChI":"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)","InChIKey":"BRWIZMBXBAOCCF-UHFFFAOYSA-N","Average Mass":91.13,"Monoisotopic Mass":91.02042}
{"CAS":"1194-65-6","Substance Name":"2,6-Dichlorobenzonitrile","IUPAC Name":"2,6-Dichlorobenzonitrile","Molecular Formula":"C7H3Cl2N","SMILES":"ClC1=CC=CC(Cl)=C1C#N","InChI":"InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H","InChIKey":"YOYAIZYFCNQIRF-UHFFFAOYSA-N","Average Mass":172.01,"Monoisotopic Mass":170.96426}
{"CAS":"1836-75-5","Substance Name":"Nitrofen","IUPAC Name":"2,4-Dichloro-1-(4-nitrophenoxy)benzene","Molecular Formula":"C12H7Cl2NO3","SMILES":"[O-][N+](=O)C1=CC=C(OC2=C(Cl)C=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H","InChIKey":"XITQUSLLOSKDTB-UHFFFAOYSA-N","Average Mass":284.09,"Monoisotopic Mass":282.9803}
{"CAS":"180083-49-2","Substance Name":"(1'-ethyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl]methanone","IUPAC Name":"(1'-Ethyl-6,7-dihydro-2H,5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-yl]methanone","Molecular Formula":"C33H34N4O3","SMILES":"CCN1CCC2(COC3=C2C=C2N(CCC2=C3)C(=O)C2=CC=C(C=C2)C2=CC=C(C=C2C)C2=NN=C(C)O2)CC1","InChI":"InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3","InChIKey":"WXAKEEQOWUHGCI-UHFFFAOYSA-N","Average Mass":534.66,"Monoisotopic Mass":534.26309}
{"CAS":"175481-36-4","Substance Name":"Lacosamide","IUPAC Name":"N~2~-Acetyl-N-benzyl-O-methyl-D-serinamide","Molecular Formula":"C13H18N2O3","SMILES":"COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1","InChI":"InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1","InChIKey":"VPPJLAIAVCUEMN-GFCCVEGCSA-N","Average Mass":250.298,"Monoisotopic Mass":250.13174}
{"CAS":"503-31-1","Substance Name":"2H-Thiete","IUPAC Name":"2H-Thiete","Molecular Formula":"C3H4S","SMILES":"C1SC=C1","InChI":"InChI=1S/C3H4S/c1-2-4-3-1/h1-2H,3H2","InChIKey":"HPINPCFOKNNWNW-UHFFFAOYSA-N","Average Mass":72.13,"Monoisotopic Mass":72.00337}
{"CAS":"77472-70-9","Substance Name":"Fonturacetam","IUPAC Name":"2-(2-Oxo-4-phenylpyrrolidin-1-yl)acetamide","Molecular Formula":"C12H14N2O2","SMILES":"NC(=O)CN1CC(CC1=O)C1=CC=CC=C1","InChI":"InChI=1/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)","InChIKey":"LYONXVJRBWWGQO-UHFFFAOYSA-N","Average Mass":218.256,"Monoisotopic Mass":218.10553}
{"CAS":"100-55-0","Substance Name":"Nicotinyl alcohol","IUPAC Name":"(Pyridin-3-yl)methanol","Molecular Formula":"C6H7NO","SMILES":"OCC1=CC=CN=C1","InChI":"InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2","InChIKey":"MVQVNTPHUGQQHK-UHFFFAOYSA-N","Average Mass":109.128,"Monoisotopic Mass":109.05276}
{"CAS":"116-11-0","Substance Name":"2-Methoxyprop-1-ene","IUPAC Name":"2-Methoxyprop-1-ene","Molecular Formula":"C4H8O","SMILES":"COC(C)=C","InChI":"InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3","InChIKey":"YOWQWFMSQCOSBA-UHFFFAOYSA-N","Average Mass":72.107,"Monoisotopic Mass":72.05751}
{"CAS":"NOCAS_896903","Substance Name":"Antillatoxin","IUPAC Name":"(6S,9S,14R,15R)-15-[(2E,4E)-6,6-Dimethylhepta-2,4-dien-2-yl]-7,9,14-trimethyl-13-methylidene-6-(propan-2-yl)-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone","Molecular Formula":"C27H43N3O5","SMILES":"CC(C)[C@@H]1N(C)C(=O)[C@H](C)NC(=O)CC(=C)[C@@H](C)[C@@H](OC(=O)CNC1=O)C(\\C)=C\\C=C\\C(C)(C)C","InChI":"InChI=1S/C27H43N3O5/c1-16(2)23-25(33)28-15-22(32)35-24(17(3)12-11-13-27(7,8)9)19(5)18(4)14-21(31)29-20(6)26(34)30(23)10/h11-13,16,19-20,23-24H,4,14-15H2,1-3,5-10H3,(H,28,33)(H,29,31)/b13-11+,17-12+/t19-,20+,23+,24+/m1/s1","InChIKey":"TYCMYIZCBRIDDR-GHGXTVDISA-N","Average Mass":489.657,"Monoisotopic Mass":489.32027}
{"CAS":"768-66-1","Substance Name":"Piperidine, 2,2,6,6-tetramethyl-","IUPAC Name":"2,2,6,6-Tetramethylpiperidine","Molecular Formula":"C9H19N","SMILES":"CC1(C)CCCC(C)(C)N1","InChI":"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3","InChIKey":"RKMGAJGJIURJSJ-UHFFFAOYSA-N","Average Mass":141.258,"Monoisotopic Mass":141.15175}
{"CAS":"131986-45-3","Substance Name":"Xanomeline","IUPAC Name":"5-[4-(Hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine","Molecular Formula":"C14H23N3OS","SMILES":"CCCCCCOC1=NSN=C1C1=CCCN(C)C1","InChI":"InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3","InChIKey":"JOLJIIDDOBNFHW-UHFFFAOYSA-N","Average Mass":281.42,"Monoisotopic Mass":281.15618}
{"CAS":"83883-10-7","Substance Name":"Hydroxy-alpha-sanshool","IUPAC Name":"(2E,6Z,8E,10E)-N-(2-Hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide","Molecular Formula":"C16H25NO2","SMILES":"C\\C=C\\C=C\\C=C/CC\\C=C\\C(=O)NCC(C)(C)O","InChI":"InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+","InChIKey":"LHFKHAVGGJJQFF-UEOYEZOQSA-N","Average Mass":263.381,"Monoisotopic Mass":263.18853}
{"CAS":"3909-12-4","Substance Name":"Threonic acid","IUPAC Name":"(2S,3R)-2,3,4-Trihydroxybutanoic acid","Molecular Formula":"C4H8O5","SMILES":"OC[C@@H](O)[C@H](O)C(O)=O","InChI":"InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1","InChIKey":"JPIJQSOTBSSVTP-GBXIJSLDSA-N","Average Mass":136.103,"Monoisotopic Mass":136.03717}
{"CAS":"18282-10-5","Substance Name":"Tin dioxide","IUPAC Name":"Tin(4+) dioxide","Molecular Formula":"O2Sn","SMILES":"[O--].[O--].[Sn+4]","InChI":"InChI=1S/2O.Sn/q2*-2;+4","InChIKey":"DDSPUNTXKUFWTM-UHFFFAOYSA-N","Average Mass":150.708,"Monoisotopic Mass":151.89203}
{"CAS":"7647-63-4","Substance Name":"N-Hydroxyethylpromethazine","IUPAC Name":"N-(2-Hydroxyethyl)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-aminium","Molecular Formula":"C19H25N2OS","SMILES":"CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)CCO","InChI":"InChI=1/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1","InChIKey":"PDSVTRQOBUIQBQ-UHFFFAOYSA-N","Average Mass":329.48,"Monoisotopic Mass":329.16821}
{"CAS":"262-20-4","Substance Name":"Phenoxathiin","IUPAC Name":"Phenoxathiine","Molecular Formula":"C12H8OS","SMILES":"O1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H","InChIKey":"GJSGGHOYGKMUPT-UHFFFAOYSA-N","Average Mass":200.26,"Monoisotopic Mass":200.02959}
{"CAS":"70-78-0","Substance Name":"3-Iodo-L-tyrosine","IUPAC Name":"3-Iodo-L-tyrosine","Molecular Formula":"C9H10INO3","SMILES":"N[C@@H](CC1=CC(I)=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1","InChIKey":"UQTZMGFTRHFAAM-ZETCQYMHSA-N","Average Mass":307.087,"Monoisotopic Mass":306.97054}
{"CAS":"1934-16-3","Substance Name":"3,7-Bis(ethylamino)-2,8-dimethylphenothiazin-5-ium chloride","IUPAC Name":"3,7-Bis(ethylamino)-2,8-dimethylphenothiazin-5-ium chloride","Molecular Formula":"C18H22ClN3S","SMILES":"[Cl-].CCNC1=CC2=[S+]C3=C(C=C(C)C(NCC)=C3)N=C2C=C1C","InChI":"InChI=1S/C18H22N3S.ClH/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;/h7-10,19-20H,5-6H2,1-4H3;1H/q+1;/p-1","InChIKey":"NZYCYASKVWSANA-UHFFFAOYSA-M","Average Mass":347.91,"Monoisotopic Mass":347.1223}
{"CAS":"70504-01-7","Substance Name":"1-[6-(Dimethylamino)-2-naphthalenyl]-1-propanone","IUPAC Name":"1-[6-(Dimethylamino)naphthalen-2-yl]propan-1-one","Molecular Formula":"C15H17NO","SMILES":"CCC(=O)C1=CC2=CC=C(C=C2C=C1)N(C)C","InChI":"InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3","InChIKey":"MPPQGYCZBNURDG-UHFFFAOYSA-N","Average Mass":227.307,"Monoisotopic Mass":227.13101}
{"CAS":"64280-14-4","Substance Name":"6H-Dibenzo[b,d]pyran-9-carboxylic acid,6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-","IUPAC Name":"1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-9-carboxylic acid","Molecular Formula":"C21H28O4","SMILES":"CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O","InChI":"InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)","InChIKey":"YOVRGSHRZRJTLZ-UHFFFAOYSA-N","Average Mass":344.451,"Monoisotopic Mass":344.19876}
{"CAS":"543-39-5","Substance Name":"2-Methyl-6-methylene-7-octen-2-ol","IUPAC Name":"2-Methyl-6-methylideneoct-7-en-2-ol","Molecular Formula":"C10H18O","SMILES":"CC(C)(O)CCCC(=C)C=C","InChI":"InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3","InChIKey":"DUNCVNHORHNONW-UHFFFAOYSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"NOCAS_1031901","Substance Name":"Methylphenylpiracetam","Molecular Formula":"C13H16N2O2","SMILES":"C[C@H]1[C@H](CC(=O)N1CC(N)=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H16N2O2/c1-9-11(10-5-3-2-4-6-10)7-13(17)15(9)8-12(14)16/h2-6,9,11H,7-8H2,1H3,(H2,14,16)/t9-,11-/m0/s1","InChIKey":"ZTGRWYMPQCQTHD-ONGXEEELSA-N","Average Mass":232.283,"Monoisotopic Mass":232.12118}
{"CAS":"7440-06-4","Substance Name":"Platinum","IUPAC Name":"Platinum","Molecular Formula":"Pt","SMILES":"[Pt]","InChI":"InChI=1S/Pt","InChIKey":"BASFCYQUMIYNBI-UHFFFAOYSA-N","Average Mass":195.084,"Monoisotopic Mass":194.96479}
{"CAS":"9012-09-3","Substance Name":"Cellulose triacetate"}
{"CAS":"15513-84-5","Substance Name":"Vanadium iodide (VI2)","IUPAC Name":"Vanadium(2+) diiodide","Molecular Formula":"I2V","SMILES":"I[V]I","InChI":"InChI=1S/2HI.V/h2*1H;/q;;+2/p-2","InChIKey":"OJFNQCZRUJTCOZ-UHFFFAOYSA-L","Average Mass":304.7504,"Monoisotopic Mass":304.7529}
{"CAS":"NOCAS_1045469","Substance Name":"Castoramine","Molecular Formula":"C15H23NO2","SMILES":"[H][C@@]12CC[C@H](CO)CN1[C@@H](CC[C@H]2C)C1=COC=C1","InChI":"InChI=1S/C15H23NO2/c1-11-2-4-15(13-6-7-18-10-13)16-8-12(9-17)3-5-14(11)16/h6-7,10-12,14-15,17H,2-5,8-9H2,1H3/t11-,12+,14+,15+/m1/s1","InChIKey":"FFVCMXOAPCVMHQ-DHMWGJHJSA-N","Average Mass":249.354,"Monoisotopic Mass":249.17288}
{"CAS":"7773-60-6","Substance Name":"Diethylstilbestrol monomethyl ether","Molecular Formula":"C19H22O2","SMILES":"CCC(=C(CC)C1=CC=C(OC)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3","InChIKey":"CKMDPZMWUZDKAI-UHFFFAOYSA-N","Average Mass":282.383,"Monoisotopic Mass":282.16198}
{"CAS":"3949-36-8","Substance Name":"3-Acetylcoumarin","IUPAC Name":"3-Acetyl-2H-1-benzopyran-2-one","Molecular Formula":"C11H8O3","SMILES":"CC(=O)C1=CC2=CC=CC=C2OC1=O","InChI":"InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3","InChIKey":"CSPIFKKOBWYOEX-UHFFFAOYSA-N","Average Mass":188.182,"Monoisotopic Mass":188.04734}
{"CAS":"111-62-6","Substance Name":"Ethyl oleate","IUPAC Name":"Ethyl (9Z)-octadec-9-enoate","Molecular Formula":"C20H38O2","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(=O)OCC","InChI":"InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-","InChIKey":"LVGKNOAMLMIIKO-QXMHVHEDSA-N","Average Mass":310.522,"Monoisotopic Mass":310.28718}
{"CAS":"949904-48-7","Substance Name":"Axelopran","Molecular Formula":"C26H39N3O4","SMILES":"NC(=O)C1=CC(=CC=C1)C1C[C@@H]2CC[C@H](C1)N2CCN(CC1CCCCC1)C(=O)[C@@H](O)CO","InChI":"InChI=1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/t21?,22-,23+,24-/m0/s1","InChIKey":"ATLYLVPZNWDJBW-NHYNNZIHSA-N","Average Mass":457.615,"Monoisotopic Mass":457.29406}
{"CAS":"13777-23-6","Substance Name":"Hafnium iodide (HfI4)","IUPAC Name":"Hafnium tetraiodide","Molecular Formula":"HfI4","SMILES":"I[Hf](I)(I)I","InChI":"InChI=1S/Hf.4HI/h;4*1H/q+4;;;;/p-4","InChIKey":"YCJQNNVSZNFWAH-UHFFFAOYSA-J","Average Mass":686.11,"Monoisotopic Mass":687.56444}
{"CAS":"49848-04-6","Substance Name":"5a,7a-Dimethyl-1,1a,4,5,5a,5b,6,7,7a,9,10,10a,10b,10c-tetradecahydro-3H-spiro[cyclopenta[a]cyclopropa[l]phenanthrene-8,2'-oxolane]-3,5'-dione","IUPAC Name":"(1aS,2'R,5aR,5bS,7aS,10aS,10bR,10cS)-5a,7a-Dimethyl-1,1a,4,5,5a,5b,6,7,7a,9,10,10a,10b,10c-tetradecahydro-3H-spiro[cyclopenta[a]cyclopropa[l]phenanthrene-8,2'-oxolane]-3,5'-dione","Molecular Formula":"C23H30O3","SMILES":"[H][C@]12C[C@@]1([H])[C@@]1([H])[C@]3([H])CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21","InChI":"InChI=1S/C23H30O3/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22)10-6-19(25)26-23/h11,14-17,20H,3-10,12H2,1-2H3/t14-,15+,16-,17-,20+,21+,22-,23+/m0/s1","InChIKey":"RRHHMFQGHCFGMH-LAPLKBAYSA-N","Average Mass":354.49,"Monoisotopic Mass":354.21949}
{"CAS":"36377-59-0","Substance Name":"4-Ethoxy-3-methoxybenzeneethanamine","IUPAC Name":"2-(4-Ethoxy-3-methoxyphenyl)ethan-1-amine","Molecular Formula":"C11H17NO2","SMILES":"CCOC1=C(OC)C=C(CCN)C=C1","InChI":"InChI=1S/C11H17NO2/c1-3-14-10-5-4-9(6-7-12)8-11(10)13-2/h4-5,8H,3,6-7,12H2,1-2H3","InChIKey":"AFMUTJRFLRYILG-UHFFFAOYSA-N","Average Mass":195.262,"Monoisotopic Mass":195.12593}
{"CAS":"NOCAS_40610","Substance Name":"Sonic hedgehog"}
{"CAS":"1313-97-9","Substance Name":"Neodymium oxide","IUPAC Name":"mu-Oxido[bis(oxido)]dineodymium","Molecular Formula":"Nd2O3","SMILES":"O=[Nd]O[Nd]=O","InChI":"InChI=1S/2Nd.3O","InChIKey":"HBPPDPSYLUIKHU-UHFFFAOYSA-N","Average Mass":336.481,"Monoisotopic Mass":331.8002}
{"CAS":"47439-36-1","Substance Name":"Nitroxazepine","Molecular Formula":"C18H19N3O4","SMILES":"CN(C)CCCN1C2=C(OC3=C(C=C(C=C3)[N+]([O-])=O)C1=O)C=CC=C2","InChI":"InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3","InChIKey":"CGYWLLGTCBIGSR-UHFFFAOYSA-N","Average Mass":341.367,"Monoisotopic Mass":341.13756}
{"CAS":"212188-60-8","Substance Name":"1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(((2R)-2,3-dihydro-2-(hydroxymethyl)-1H-inden-4-yl)oxy)phenyl ester","IUPAC Name":"3-{[(2R)-2-(Hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy}phenyl 4,4,4-trifluorobutane-1-sulfonate","Molecular Formula":"C20H21F3O5S","SMILES":"OC[C@@H]1CC2=C(C1)C(OC1=CC(OS(=O)(=O)CCCC(F)(F)F)=CC=C1)=CC=C2","InChI":"InChI=1S/C20H21F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5-16(12-17)27-19-7-1-4-15-10-14(13-24)11-18(15)19/h1-2,4-7,12,14,24H,3,8-11,13H2/t14-/m1/s1","InChIKey":"XJURALZPEJKKOV-CQSZACIVSA-N","Average Mass":430.44,"Monoisotopic Mass":430.10618}
{"CAS":"82208-84-2","Substance Name":"3-Allylfentanyl","IUPAC Name":"N-Phenyl-N-[1-(2-phenylethyl)-3-(prop-2-en-1-yl)piperidin-4-yl]propanamide","Molecular Formula":"C25H32N2O","SMILES":"CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1CC=C)C1=CC=CC=C1","InChI":"InChI=1/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3","InChIKey":"BZXKQFFMDLTPJL-UHFFFAOYSA-N","Average Mass":376.544,"Monoisotopic Mass":376.25146}
{"CAS":"98123-83-2","Substance Name":"Epsiprantel","IUPAC Name":"2-(Cyclohexanecarbonyl)-2,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4(1H)-one","Molecular Formula":"C20H26N2O2","SMILES":"O=C(C1CCCCC1)N1CC2N(CCCC3=CC=CC=C23)C(=O)C1","InChI":"InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2","InChIKey":"LGUDKOQUWIHXOV-UHFFFAOYSA-N","Average Mass":326.44,"Monoisotopic Mass":326.19943}
{"CAS":"7783-98-4","Substance Name":"Silver permanganate","IUPAC Name":"Silver(1+) tetraoxidomanganate(1-)","Molecular Formula":"AgMnO4","SMILES":"[Ag+].[O-][Mn](=O)(=O)=O","InChI":"InChI=1S/Ag.Mn.4O/q+1;;;;;-1","InChIKey":"FBDQITNNUANGAD-UHFFFAOYSA-N","Average Mass":226.802,"Monoisotopic Mass":225.82279}
{"CAS":"2433-31-0","Substance Name":"3-[2-(Dimethylamino)ethyl]-5-methoxy-1H-indol-4-ol","IUPAC Name":"3-[2-(Dimethylamino)ethyl]-5-methoxy-1H-indol-4-ol","Molecular Formula":"C13H18N2O2","SMILES":"COC1=CC=C2NC=C(CCN(C)C)C2=C1O","InChI":"InChI=1S/C13H18N2O2/c1-15(2)7-6-9-8-14-10-4-5-11(17-3)13(16)12(9)10/h4-5,8,14,16H,6-7H2,1-3H3","InChIKey":"YTBHRCRBKLRGBT-UHFFFAOYSA-N","Average Mass":234.299,"Monoisotopic Mass":234.13683}
{"CAS":"89067-15-2","Substance Name":"1H-Bismole","Molecular Formula":"C4H5Bi","SMILES":"[BiH]1C=CC=C1","InChI":"InChI=1S/C4H4.Bi.H/c1-3-4-2;;/h1-4H;;","InChIKey":"SUILZFJIVIXVOA-UHFFFAOYSA-N","Average Mass":262.064,"Monoisotopic Mass":262.01953}
{"CAS":"676-84-6","Substance Name":"Trimethylsulfonium","IUPAC Name":"Trimethylsulfanium","Molecular Formula":"C3H9S","SMILES":"C[S+](C)C","InChI":"InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1","InChIKey":"NRZWQKGABZFFKE-UHFFFAOYSA-N","Average Mass":77.16,"Monoisotopic Mass":77.04195}
{"CAS":"501926-82-5","Substance Name":"(N-((S)-Fenchyl)-1-(2-(morpholin-4-yl)ethyl)-7-methoxyindole-3-carboxamide","Molecular Formula":"C26H37N3O3","SMILES":"COC1=CC=CC2=C1N(CCN1CCOCC1)C=C2C(=O)N[C@H]1[C@@]2(C)CC[C@H](C2)C1(C)C","InChI":"InChI=1S/C26H37N3O3/c1-25(2)18-8-9-26(3,16-18)24(25)27-23(30)20-17-29(11-10-28-12-14-32-15-13-28)22-19(20)6-5-7-21(22)31-4/h5-7,17-18,24H,8-16H2,1-4H3,(H,27,30)/t18-,24-,26+/m1/s1","InChIKey":"VQGDMQICNRCQEH-UFKXBGGNSA-N","Average Mass":439.6,"Monoisotopic Mass":439.28349}
{"CAS":"4335-93-7","Substance Name":"Lespedamine","Molecular Formula":"C13H18N2O","SMILES":"CON1C=C(CCN(C)C)C2=CC=CC=C12","InChI":"InChI=1S/C13H18N2O/c1-14(2)9-8-11-10-15(16-3)13-7-5-4-6-12(11)13/h4-7,10H,8-9H2,1-3H3","InChIKey":"DXTZTYQDNUHCAB-UHFFFAOYSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"251327-33-0","Substance Name":"(3aS,9bR)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-8-ol","Molecular Formula":"C15H21NO","SMILES":"[H][C@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])CCN2CCC","InChI":"InChI=1S/C15H21NO/c1-2-8-16-9-7-13-14-10-12(17)5-3-11(14)4-6-15(13)16/h3,5,10,13,15,17H,2,4,6-9H2,1H3/t13-,15+/m1/s1","InChIKey":"LJDRQPOQHHOXHM-HIFRSBDPSA-N","Average Mass":231.339,"Monoisotopic Mass":231.16231}
{"CAS":"917-54-4","Substance Name":"Lithium, methyl-","IUPAC Name":"Methyllithium","Molecular Formula":"CH3Li","SMILES":"[Li]C","InChI":"InChI=1S/CH3.Li/h1H3;","InChIKey":"DVSDBMFJEQPWNO-UHFFFAOYSA-N","Average Mass":21.98,"Monoisotopic Mass":22.03948}
{"CAS":"298-25-9","Substance Name":"11,21-Dihydroxypregnane-3,20-dione","IUPAC Name":"(17S)-11beta,21-Dihydroxy-5alpha-pregnane-3,20-dione","Molecular Formula":"C21H32O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12C)C(=O)CO","InChI":"InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14-,15-,16+,17-,19+,20-,21-/m0/s1","InChIKey":"CTTOFMJLOGMZRN-DYWNTJRHSA-N","Average Mass":348.483,"Monoisotopic Mass":348.23006}
{"CAS":"12595-59-4","Substance Name":"Argon dimer"}
{"CAS":"7786-61-0","Substance Name":"2-Methoxy-4-vinylphenol","IUPAC Name":"4-Ethenyl-2-methoxyphenol","Molecular Formula":"C9H10O2","SMILES":"COC1=C(O)C=CC(C=C)=C1","InChI":"InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3","InChIKey":"YOMSJEATGXXYPX-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"40957-83-3","Substance Name":"Glycitein","IUPAC Name":"7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","InChIKey":"DXYUAIFZCFRPTH-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"70356-03-5","Substance Name":"7-[(2-Amino-1-hydroxy-2-phenylethylidene)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Amino-1-hydroxy-2-phenylethylidene]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)","Molecular Formula":"C15H16ClN3O5S","SMILES":"O.[H][C@](N)(C(O)=N[C@]1([H])C(=O)N2C(C(O)=O)=C(Cl)CS[C@]12[H])C1=CC=CC=C1","InChI":"InChI=1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1","InChIKey":"WKJGTOYAEQDNIA-IOOZKYRYSA-N","Average Mass":385.82,"Monoisotopic Mass":385.04992}
{"CAS":"12027-38-2","Substance Name":"Tungstosilicic acid (H4SiW12O40)","IUPAC Name":"Hydrogen orthosilicate--tris(oxido)tungsten (4/1/12)","Molecular Formula":"H4O40SiW12","SMILES":"[H+].[H+].[H+].[H+].O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.[O-][Si]([O-])([O-])[O-]","InChI":"InChI=1S/O4Si.36O.12W/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p+4","InChIKey":"GLKOMWMUFJQHRD-UHFFFAOYSA-R","Average Mass":2878.16,"Monoisotopic Mass":2879.21598}
{"CAS":"65655-59-6","Substance Name":"(-)-p-(3-((3,4-Dimethoxyphenetyl)amino)-2-hydroxypropoxy)-beta-methylcinnamonitrile","Molecular Formula":"C23H28N2O4","SMILES":"COC1=C(OC)C=C(CCNCC(O)COC2=CC=C(C=C2)C(\\C)=C\\C#N)C=C1","InChI":"InChI=1/C23H28N2O4/c1-17(10-12-24)19-5-7-21(8-6-19)29-16-20(26)15-25-13-11-18-4-9-22(27-2)23(14-18)28-3/h4-10,14,20,25-26H,11,13,15-16H2,1-3H3/b17-10+","InChIKey":"BMAJJBHGPUHERB-LICLKQGHSA-N","Average Mass":396.487,"Monoisotopic Mass":396.20491}
{"CAS":"443642-29-3","Substance Name":"7-Deaza-2′-C-methyladenosine","IUPAC Name":"7-(2-C-Methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine","Molecular Formula":"C12H16N4O4","SMILES":"C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC2=C(N)N=CN=C12","InChI":"InChI=1S/C12H16N4O4/c1-12(19)8(18)7(4-17)20-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-19H,4H2,1H3,(H2,13,14,15)/t7-,8-,11-,12-/m1/s1","InChIKey":"IRZRJANZDIOOIF-GAJNKVMBSA-N","Average Mass":280.284,"Monoisotopic Mass":280.11716}
{"CAS":"100-63-0","Substance Name":"Phenylhydrazine","IUPAC Name":"Phenylhydrazine","Molecular Formula":"C6H8N2","SMILES":"NNC1=CC=CC=C1","InChI":"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2","InChIKey":"HKOOXMFOFWEVGF-UHFFFAOYSA-N","Average Mass":108.144,"Monoisotopic Mass":108.06875}
{"CAS":"7439-97-6","Substance Name":"Mercury","IUPAC Name":"Mercury","Molecular Formula":"Hg","SMILES":"[Hg]","InChI":"InChI=1S/Hg","InChIKey":"QSHDDOUJBYECFT-UHFFFAOYSA-N","Average Mass":200.59,"Monoisotopic Mass":201.97064}
{"CAS":"121-32-4","Substance Name":"3-Ethoxy-4-hydroxybenzaldehyde","IUPAC Name":"3-Ethoxy-4-hydroxybenzaldehyde","Molecular Formula":"C9H10O3","SMILES":"CCOC1=C(O)C=CC(C=O)=C1","InChI":"InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3","InChIKey":"CBOQJANXLMLOSS-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"4373-41-5","Substance Name":"Maslinic acid","IUPAC Name":"2alpha,3beta-Dihydroxyolean-12-en-28-oic acid","Molecular Formula":"C30H48O4","SMILES":"[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O","InChI":"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1","InChIKey":"MDZKJHQSJHYOHJ-LLICELPBSA-N","Average Mass":472.71,"Monoisotopic Mass":472.35526}
{"CAS":"90-47-1","Substance Name":"Xanthone","IUPAC Name":"9H-Xanthen-9-one","Molecular Formula":"C13H8O2","SMILES":"O=C1C2=C(OC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H","InChIKey":"JNELGWHKGNBSMD-UHFFFAOYSA-N","Average Mass":196.205,"Monoisotopic Mass":196.05243}
{"CAS":"143-74-8","Substance Name":"Phenol red","IUPAC Name":"3,3-Bis(4-hydroxyphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione","Molecular Formula":"C19H14O5S","SMILES":"OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1","InChI":"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","InChIKey":"BELBBZDIHDAJOR-UHFFFAOYSA-N","Average Mass":354.38,"Monoisotopic Mass":354.0562}
{"CAS":"17598-82-2","Substance Name":"L-Tagatose","IUPAC Name":"L-Tagatose","Molecular Formula":"C6H12O6","SMILES":"OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m0/s1","InChIKey":"BJHIKXHVCXFQLS-LFRDXLMFSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"159138-80-4","Substance Name":"N-(diaminomethylidene)-3-(methylsulfonyl)-4-(propan-2-yl)benzamide","IUPAC Name":"N-(Diaminomethylidene)-3-(methanesulfonyl)-4-(propan-2-yl)benzamide","Molecular Formula":"C12H17N3O3S","SMILES":"CC(C)C1=CC=C(C=C1S(C)(=O)=O)C(=O)N=C(N)N","InChI":"InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)","InChIKey":"IWXNYAIICFKCTM-UHFFFAOYSA-N","Average Mass":283.35,"Monoisotopic Mass":283.09906}
{"CAS":"23693-34-7","Substance Name":"1-(2,5-Diethoxy-4-methoxyphenyl)-2-propanamine","IUPAC Name":"1-(2,5-Diethoxy-4-methoxyphenyl)propan-2-amine","Molecular Formula":"C14H23NO3","SMILES":"CCOC1=CC(OC)=C(OCC)C=C1CC(C)N","InChI":"InChI=1/C14H23NO3/c1-5-17-12-9-13(16-4)14(18-6-2)8-11(12)7-10(3)15/h8-10H,5-7,15H2,1-4H3","InChIKey":"IVHFHHXLFFHTTA-UHFFFAOYSA-N","Average Mass":253.342,"Monoisotopic Mass":253.16779}
{"CAS":"99-18-3","Substance Name":"Prunasin","IUPAC Name":"(2R)-(beta-D-Glucopyranosyloxy)(phenyl)acetonitrile","Molecular Formula":"C14H17NO6","SMILES":"OC[C@H]1O[C@@H](O[C@@H](C#N)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1","InChIKey":"ZKSZEJFBGODIJW-GMDXDWKASA-N","Average Mass":295.291,"Monoisotopic Mass":295.10559}
{"CAS":"57-47-6","Substance Name":"Physostigmine","IUPAC Name":"(3aS,8aR)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate","Molecular Formula":"C15H21N3O2","SMILES":"CNC(=O)OC1=CC2=C(C=C1)N(C)[C@H]1N(C)CC[C@@]21C","InChI":"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1","InChIKey":"PIJVFDBKTWXHHD-HIFRSBDPSA-N","Average Mass":275.352,"Monoisotopic Mass":275.16338}
{"CAS":"99-16-1","Substance Name":"Bis((aminocarbonyl)amino)acetic acid","IUPAC Name":"Bis(carbamoylamino)acetic acid","Molecular Formula":"C4H8N4O4","SMILES":"NC(=O)NC(NC(N)=O)C(O)=O","InChI":"InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)","InChIKey":"NUCLJNSWZCHRKL-UHFFFAOYSA-N","Average Mass":176.132,"Monoisotopic Mass":176.05455}
{"CAS":"30113-37-2","Substance Name":"5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-chromeniumyl beta-D-galactopyranoside chloride","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-1-ium-3-yl beta-D-galactopyranoside chloride","Molecular Formula":"C23H25ClO12","SMILES":"[Cl-].[H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(OC)=C2)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19+,20+,21-,23-;/m1./s1","InChIKey":"YDIKCZBMBPOGFT-PWUSVEHZSA-N","Average Mass":528.89,"Monoisotopic Mass":528.10345}
{"CAS":"103-41-3","Substance Name":"Benzyl cinnamate","IUPAC Name":"Benzyl 3-phenylprop-2-enoate","Molecular Formula":"C16H14O2","SMILES":"O=C(OCC1=CC=CC=C1)C=CC1=CC=CC=C1","InChI":"InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2","InChIKey":"NGHOLYJTSCBCGC-UHFFFAOYSA-N","Average Mass":238.286,"Monoisotopic Mass":238.09938}
{"CAS":"485-72-3","Substance Name":"Formononetin","IUPAC Name":"7-Hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O4","SMILES":"COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O","InChI":"InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3","InChIKey":"HKQYGTCOTHHOMP-UHFFFAOYSA-N","Average Mass":268.268,"Monoisotopic Mass":268.07356}
{"CAS":"87061-04-9","Substance Name":"1,2-Propanediol, 3-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-","IUPAC Name":"3-{[5-Methyl-2-(propan-2-yl)cyclohexyl]oxy}propane-1,2-diol","Molecular Formula":"C13H26O3","SMILES":"CC(C)C1CCC(C)CC1OCC(O)CO","InChI":"InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3","InChIKey":"MDVYIGJINBYKOM-UHFFFAOYSA-N","Average Mass":230.348,"Monoisotopic Mass":230.1882}
{"CAS":"109-86-4","Substance Name":"2-Methoxyethanol","IUPAC Name":"2-Methoxyethan-1-ol","Molecular Formula":"C3H8O2","SMILES":"COCCO","InChI":"InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChIKey":"XNWFRZJHXBZDAG-UHFFFAOYSA-N","Average Mass":76.095,"Monoisotopic Mass":76.05243}
{"CAS":"9026-64-6","Substance Name":"FuCK"}
{"CAS":"NOCAS_1045706","Substance Name":"WMS-2539","Molecular Formula":"C20H22FNO2","SMILES":"[H][C@@]1(COC(O1)(C1=CC=CC=C1)C1=CC=CC=C1)[C@]1([H])C[C@@H](F)CCN1","InChI":"InChI=1S/C20H22FNO2/c21-17-11-12-22-18(13-17)19-14-23-20(24-19,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19,22H,11-14H2/t17-,18-,19+/m0/s1","InChIKey":"OLGOYYOHTNZCEO-GBESFXJTSA-N","Average Mass":327.399,"Monoisotopic Mass":327.16346}
{"CAS":"82354-19-6","Substance Name":"Texas red","Molecular Formula":"C31H29ClN2O6S2","SMILES":"[O-]S(=O)(=O)C1=CC(=CC=C1)S(Cl)(=O)=O.*C1=C2C=C3CCCN4CCCC(C2=[O+]C2=C5CCCN6CCCC(C=C12)=C56)=C34 |c:6,8,15,28,30,t:4,17,40,43,46,lp:0:3,2:2,3:2,11:3,12:2,13:2,22:1,28:1,34:1,m:14:9.7|","Average Mass":625.15,"Monoisotopic Mass":624.11556}
{"CAS":"39715-02-1","Substance Name":"Endralazine","IUPAC Name":"(3-Hydrazinyl-7,8-dihydropyrido[4,3-c]pyridazin-6(5H)-yl)(phenyl)methanone","Molecular Formula":"C14H15N5O","SMILES":"NNC1=NN=C2CCN(CC2=C1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)","InChIKey":"ALAXZYHFVBSJKZ-UHFFFAOYSA-N","Average Mass":269.308,"Monoisotopic Mass":269.12766}
{"CAS":"26814-38-0","Substance Name":"Di-mu-iodooctaiododitantalum","Molecular Formula":"I10Ta2","SMILES":"[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].I[Ta+5].I[Ta+5]","InChI":"InChI=1S/10HI.2Ta/h10*1H;;/q;;;;;;;;;;2*+6/p-10","InChIKey":"MDWJYWPSEFHNDN-UHFFFAOYSA-D","Average Mass":1630.93936,"Monoisotopic Mass":1630.9396}
{"CAS":"264-54-0","Substance Name":"1H-1-Benzazepine","Molecular Formula":"C10H9N","SMILES":"N1C=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H","InChIKey":"DQFQCHIDRBIESA-UHFFFAOYSA-N","Average Mass":143.189,"Monoisotopic Mass":143.0735}
{"CAS":"956104-40-8","Substance Name":"ARN-509","IUPAC Name":"4-{7-[6-Cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluoro-N-methylbenzamide","Molecular Formula":"C21H15F4N5O2S","SMILES":"CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C11CCC1)C1=CC(=C(N=C1)C#N)C(F)(F)F","InChI":"InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)","InChIKey":"HJBWBFZLDZWPHF-UHFFFAOYSA-N","Average Mass":477.44,"Monoisotopic Mass":477.08826}
{"CAS":"1247-64-9","Substance Name":"20-Oxopregn-5-en-3-yl hydrogen sulfate","IUPAC Name":"(17S)-20-Oxopregn-5-en-3beta-yl hydrogen sulfate","Molecular Formula":"C21H32O5S","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)C(C)=O","InChI":"InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"DIJBBUIOWGGQOP-QGVNFLHTSA-N","Average Mass":396.54,"Monoisotopic Mass":396.19705}
{"CAS":"75-38-7","Substance Name":"Vinylidene fluoride","IUPAC Name":"1,1-Difluoroethene","Molecular Formula":"C2H2F2","SMILES":"FC(F)=C","InChI":"InChI=1S/C2H2F2/c1-2(3)4/h1H2","InChIKey":"BQCIDUSAKPWEOX-UHFFFAOYSA-N","Average Mass":64.035,"Monoisotopic Mass":64.01246}
{"CAS":"25014-41-9","Substance Name":"Polyacrylonitrile"}
{"CAS":"508233-74-7","Substance Name":"Vortioxetine","IUPAC Name":"1-{2-[(2,4-Dimethylphenyl)sulfanyl]phenyl}piperazine","Molecular Formula":"C18H22N2S","SMILES":"CC1=CC(C)=C(SC2=CC=CC=C2N2CCNCC2)C=C1","InChI":"InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3","InChIKey":"YQNWZWMKLDQSAC-UHFFFAOYSA-N","Average Mass":298.45,"Monoisotopic Mass":298.15037}
{"CAS":"2325-27-1","Substance Name":"N-(Triphenylphosphoranylidene)benzenamine","IUPAC Name":"Triphenyl(phenylimino)-lambda~5~-phosphane","Molecular Formula":"C24H20NP","SMILES":"C1=CC=C(C=C1)N=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H20NP/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H","InChIKey":"PTLOPIHJOPWUNN-UHFFFAOYSA-N","Average Mass":353.405,"Monoisotopic Mass":353.13334}
{"CAS":"3570-10-3","Substance Name":"Benorterone","IUPAC Name":"(3S,3aS,5aS,5bR,10aR,10bS)-3-Hydroxy-3,3a,5b-trimethyl-2,3,3a,4,5,5a,5b,6,7,10,10a,10b-dodecahydrocyclopenta[a]fluoren-8(1H)-one","Molecular Formula":"C19H28O2","SMILES":"[H][C@@]12CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O","InChI":"InChI=1S/C19H28O2/c1-17-7-4-13(20)10-12(17)11-14-15(17)5-8-18(2)16(14)6-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3/t14-,15+,16+,17+,18+,19+/m1/s1","InChIKey":"RQETXCPBBLHUIB-UGCZWRCOSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"98651-66-2","Substance Name":"Halobetasol","IUPAC Name":"21-Chloro-6alpha,9-difluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H27ClF2O4","SMILES":"C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl","InChI":"InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1","InChIKey":"LEHFPXVYPMWYQD-XHIJKXOTSA-N","Average Mass":428.9,"Monoisotopic Mass":428.15659}
{"CAS":"6104-59-2","Substance Name":"Coomassie brilliant blue R","IUPAC Name":"Sodium 3-({[(1E,4E)-4-{[4-(4-ethoxyanilino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonate","Molecular Formula":"C45H44N3NaO7S2","SMILES":"[Na+].CCOC1=CC=C(NC2=CC=C(C=C2)C(C2=CC=C(C=C2)N(CC)CC2=CC=CC(=C2)S([O-])(=O)=O)=C2C=CC(C=C2)=[N+](CC)CC2=CC=CC(=C2)S([O-])(=O)=O)C=C1","InChI":"InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);/q;+1/p-1","InChIKey":"NKLPQNGYXWVELD-UHFFFAOYSA-M","Average Mass":825.97,"Monoisotopic Mass":825.25184}
{"CAS":"115-51-5","Substance Name":"Ambutonium bromide","IUPAC Name":"4-Amino-N-ethyl-N,N-dimethyl-4-oxo-3,3-diphenylbutan-1-aminium bromide","Molecular Formula":"C20H27BrN2O","SMILES":"[Br-].CC[N+](C)(C)CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H26N2O.BrH/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14H,4,15-16H2,1-3H3,(H-,21,23);1H","InChIKey":"VTAGVKVPFBOVRM-UHFFFAOYSA-N","Average Mass":391.353,"Monoisotopic Mass":390.13068}
{"CAS":"3489-06-3","Substance Name":"Vineridine","IUPAC Name":"Methyl 2-hydroxy-11-methoxy-19alpha-methyl-3beta,7alpha,20alpha-1,2-didehydroformosanan-16-carboxylate","Molecular Formula":"C22H26N2O5","SMILES":"[H][C@]12C[C@]3([H])C(=CO[C@@H](C)[C@]3([H])CN1CC[C@@]21C(O)=NC2=C1C=CC(OC)=C2)C(=O)OC","InChI":"InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19+,22-/m0/s1","InChIKey":"SRKHGHLMEDVZRX-PNGOUSOWSA-N","Average Mass":398.459,"Monoisotopic Mass":398.18417}
{"CAS":"59392-53-9","Substance Name":"Maitotoxin","Molecular Formula":"C164H256Na2O68S2","SMILES":"[Na+].[Na+].[H][C@@]1(C[C@H](O)C[C@@H](O)[C@]2([H])O[C@@]3([H])[C@H](O)[C@@H](O)[C@@]([H])(O[C@@]3([H])C[C@H]2O)[C@]2([H])O[C@]3([H])[C@H](O)[C@@]4([H])O[C@@]5([H])C[C@@]6([H])O[C@@]([H])(C[C@H](O)[C@@H](O)[C@@]7([H])O[C@@]8([H])[C@H](O)[C@@]9([H])O[C@@]%10([H])C[C@@]%11([H])O[C@@]%12([H])[C@@H](O)[C@@H](O)[C@@]([H])(O[C@]%12([H])[C@H](O)C[C@]%11(C)O[C@]%10([H])C[C@]9(C)O[C@]8([H])C[C@H]7O)[C@H](C)[C@H](O)[C@H](C)CC[C@H](OS([O-])(=O)=O)[C@H](O)[C@H](C)C[C@@H](O)C(=C)C(\\C)=C\\CO)[C@H](OS([O-])(=O)=O)[C@H](O)[C@]6([H])O[C@]5([H])C[C@]4([H])O[C@@]3([H])[C@H](O)[C@H]2O)O[C@@]2([H])C[C@@H](O)[C@@]([H])(O[C@@]2([H])[C@H](O)[C@H]1O)[C@]1([H])O[C@]2([H])[C@H](O)[C@]3(C)O[C@]4([H])CC[C@]5(C)O[C@]6([H])C[C@]7([H])O[C@@]([H])(CC[C@@]7([H])O[C@@]6(C)C[C@@]5([H])O[C@@]4(C)C[C@@]3([H])O[C@@]2(C)C[C@H]1O)[C@]1(C)O[C@]2(C)C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])C\\C=C/[C@]7([H])O[C@]8(C)C[C@]9(C)O[C@]%10(C)CC[C@]([H])(O[C@@]%10([H])C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C[C@@]5(C)O[C@@]4(C)CC[C@@]3(C)O[C@@]2([H])C[C@H]1O)[C@@H](O)[C@H](O)C[C@@H](C)[C@@H](C)CC=C","InChI":"InChI=1S/C164H258O68S2.2Na/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166)43-76(170)131-77(171)46-94-137(214-131)122(184)124(186)143(207-94)145-126(188)125(187)144-146(217-145)128(190)139-97(208-144)50-88-87(206-139)49-96-138(205-88)127(189)141(229-234(196,197)198)95(201-96)45-75(169)118(180)132-78(172)48-98-140(215-132)129(191)148-160(19,221-98)60-100-91(209-148)52-104-154(13,222-100)57-80(174)135-142(212-104)123(185)121(183)130(213-135)71(8)115(177)67(4)29-30-86(228-233(193,194)195)116(178)69(6)42-73(167)70(7)66(3)35-40-165;;/h24-25,28,35,65,67-69,71-149,165-192H,1,7,26-27,29-34,36-64H2,2-6,8-23H3,(H,193,194,195)(H,196,197,198);;/q;2*+1/p-2/b28-25-,66-35+;;/t65-,67+,68+,69+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81+,82+,83-,84+,85-,86-,87-,88+,89+,90-,91-,92-,93-,94-,95-,96+,97-,98+,99-,100+,101+,102+,103-,104+,105-,106-,107+,108-,109+,110+,111-,112-,113+,114+,115+,116+,117-,118+,119-,120+,121+,122+,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139-,140+,141-,142-,143+,144-,145+,146+,147-,148+,149+,150-,151+,152+,153-,154-,155-,156-,157+,158+,159-,160-,161+,162-,163+,164+;;/m0../s1","InChIKey":"NWQUHAJRFNRIIU-DVGFTKJRSA-L","Average Mass":3425.88,"Monoisotopic Mass":3423.58108}
{"CAS":"130610-93-4","Substance Name":"N-[(1S,2S)-2,3-Dihydro-2-(1-pyrrolidinyl)-1H-inden-1-yl]-N-methyl-3-nitrobenzeneacetamide","IUPAC Name":"N-Methyl-2-(3-nitrophenyl)-N-[(1S,2S)-2-(pyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]acetamide","Molecular Formula":"C22H25N3O3","SMILES":"CN([C@@H]1[C@H](CC2=CC=CC=C12)N1CCCC1)C(=O)CC1=CC=CC(=C1)N(=O)=O","InChI":"InChI=1S/C22H25N3O3/c1-23(21(26)14-16-7-6-9-18(13-16)25(27)28)22-19-10-3-2-8-17(19)15-20(22)24-11-4-5-12-24/h2-3,6-10,13,20,22H,4-5,11-12,14-15H2,1H3/t20-,22-/m0/s1","InChIKey":"ZSDAQBWGAOKTSI-UNMCSNQZSA-N","Average Mass":379.46,"Monoisotopic Mass":379.18959}
{"CAS":"151109-65-8","Substance Name":"Sodium (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate","Molecular Formula":"C10H9NaO4","SMILES":"[Na+].COC1=C(O)C=CC(\\C=C\\C([O-])=O)=C1","InChI":"InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;","InChIKey":"NCTHNHPAQAVBEB-WGCWOXMQSA-M","Average Mass":216.168,"Monoisotopic Mass":216.03985}
{"CAS":"106-91-2","Substance Name":"Glycidyl methacrylate","IUPAC Name":"(Oxiran-2-yl)methyl 2-methylprop-2-enoate","Molecular Formula":"C7H10O3","SMILES":"CC(=C)C(=O)OCC1CO1","InChI":"InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3","InChIKey":"VOZRXNHHFUQHIL-UHFFFAOYSA-N","Average Mass":142.154,"Monoisotopic Mass":142.06299}
{"CAS":"68359-37-5","Substance Name":"Cyfluthrin","IUPAC Name":"Cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C22H18Cl2FNO3","SMILES":"CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1","InChI":"InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3","InChIKey":"QQODLKZGRKWIFG-UHFFFAOYSA-N","Average Mass":434.29,"Monoisotopic Mass":433.06478}
{"CAS":"4773-29-9","Substance Name":"2-Deoxy-2-[(1-hydroxyethylidene)amino]hexose","IUPAC Name":"2-Acetamido-2-deoxy-D-mannose","Molecular Formula":"C8H15NO6","SMILES":"[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O","InChI":"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1","InChIKey":"MBLBDJOUHNCFQT-WCTZXXKLSA-N","Average Mass":221.209,"Monoisotopic Mass":221.08994}
{"CAS":"144912-63-0","Substance Name":"Perzinfotel","IUPAC Name":"{2-[8,9-Dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl]ethyl}phosphonic acid","Molecular Formula":"C9H13N2O5P","SMILES":"OP(O)(=O)CCN1CCCNC2=C1C(=O)C2=O","InChI":"InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16)","InChIKey":"BDABGOLMYNHHTR-UHFFFAOYSA-N","Average Mass":260.186,"Monoisotopic Mass":260.05621}
{"CAS":"78-00-2","Substance Name":"Tetraethyl lead","IUPAC Name":"Tetraethylplumbane","Molecular Formula":"C8H20Pb","SMILES":"CC[Pb](CC)(CC)CC","InChI":"InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;","InChIKey":"MRMOZBOQVYRSEM-UHFFFAOYSA-N","Average Mass":323.4,"Monoisotopic Mass":324.13315}
{"CAS":"52645-53-1","Substance Name":"Permethrin","IUPAC Name":"(3-Phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C21H20Cl2O3","SMILES":"CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1","InChI":"InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3","InChIKey":"RLLPVAHGXHCWKJ-UHFFFAOYSA-N","Average Mass":391.29,"Monoisotopic Mass":390.07895}
{"CAS":"27530-79-6","Substance Name":"Simonellite","IUPAC Name":"1,1-Dimethyl-7-(propan-2-yl)-1,2,3,4-tetrahydrophenanthrene","Molecular Formula":"C19H24","SMILES":"CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)(C)CCC1","InChI":"InChI=1S/C19H24/c1-13(2)14-7-9-16-15(12-14)8-10-18-17(16)6-5-11-19(18,3)4/h7-10,12-13H,5-6,11H2,1-4H3","InChIKey":"XZDCNNOTTUOTGE-UHFFFAOYSA-N","Average Mass":252.401,"Monoisotopic Mass":252.1878}
{"CAS":"418805-02-4","Substance Name":"PYR-41","IUPAC Name":"Ethyl 4-{(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoate","Molecular Formula":"C17H13N3O7","SMILES":"CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\\C(=C\\C2=CC=C(O2)[N+]([O-])=O)C1=O","InChI":"InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)/b13-9-","InChIKey":"ARGIPZKQJGFSGQ-LCYFTJDESA-N","Average Mass":371.305,"Monoisotopic Mass":371.07535}
{"CAS":"130905-04-3","Substance Name":"2-(2,6-Dimethoxyphenoxy)-N-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]ethan-1-amine","IUPAC Name":"2-(2,6-Dimethoxyphenoxy)-N-{[(2R,3R)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}ethan-1-amine","Molecular Formula":"C25H27NO5","SMILES":"[H][C@]1(CNCCOC2=C(OC)C=CC=C2OC)OC2=CC=CC=C2O[C@]1([H])C1=CC=CC=C1","InChI":"InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3/t23-,24-/m1/s1","InChIKey":"UVEKKXRFQCNLQE-DNQXCXABSA-N","Average Mass":421.493,"Monoisotopic Mass":421.18892}
{"CAS":"68-41-7","Substance Name":"Cycloserine","IUPAC Name":"(4R)-4-Amino-1,2-oxazolidin-3-one","Molecular Formula":"C3H6N2O2","SMILES":"N[C@@H]1CONC1=O","InChI":"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1","InChIKey":"DYDCUQKUCUHJBH-UWTATZPHSA-N","Average Mass":102.093,"Monoisotopic Mass":102.04293}
{"CAS":"112859-71-9","Substance Name":"Fluasterone","IUPAC Name":"16alpha-Fluoroandrost-5-en-17-one","Molecular Formula":"C19H27FO","SMILES":"[H][C@@]12C[C@@H](F)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CCCC[C@]12C","InChI":"InChI=1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1","InChIKey":"VHZXNQKVFDBFIK-NBBHSKLNSA-N","Average Mass":290.422,"Monoisotopic Mass":290.20459}
{"CAS":"81-11-8","Substance Name":"4,4'-Diamino-2,2'-stilbenedisulfonic acid","IUPAC Name":"2,2'-(Ethene-1,2-diyl)bis(5-aminobenzene-1-sulfonic acid)","Molecular Formula":"C14H14N2O6S2","SMILES":"NC1=CC(=C(C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1)S(O)(=O)=O","InChI":"InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)","InChIKey":"REJHVSOVQBJEBF-UHFFFAOYSA-N","Average Mass":370.39,"Monoisotopic Mass":370.02933}
{"CAS":"12049-50-2","Substance Name":"Calcium dioxido(oxo)titanium","IUPAC Name":"Calcium trioxidotitanate(2-)","Molecular Formula":"CaO3Ti","SMILES":"[Ca++].[O-][Ti]([O-])=O","InChI":"InChI=1S/Ca.3O.Ti/q+2;;2*-1;","InChIKey":"AOWKSNWVBZGMTJ-UHFFFAOYSA-N","Average Mass":135.942,"Monoisotopic Mass":135.89528}
{"CAS":"757950-09-7","Substance Name":"Raseglurant","IUPAC Name":"2-[(3-Fluorophenyl)ethynyl]-4,6-dimethylpyridin-3-amine","Molecular Formula":"C15H13FN2","SMILES":"CC1=NC(C#CC2=CC(F)=CC=C2)=C(N)C(C)=C1","InChI":"InChI=1S/C15H13FN2/c1-10-8-11(2)18-14(15(10)17)7-6-12-4-3-5-13(16)9-12/h3-5,8-9H,17H2,1-2H3","InChIKey":"MEDCLNYIYBERKO-UHFFFAOYSA-N","Average Mass":240.281,"Monoisotopic Mass":240.10628}
{"CAS":"8029-68-3","Substance Name":"Ichthammol"}
{"CAS":"674-38-4","Substance Name":"Bethanechol","IUPAC Name":"2-(Carbamoyloxy)-N,N,N-trimethylpropan-1-aminium","Molecular Formula":"C7H17N2O2","SMILES":"CC(C[N+](C)(C)C)OC(N)=O","InChI":"InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1","InChIKey":"NZUPCNDJBJXXRF-UHFFFAOYSA-O","Average Mass":161.224,"Monoisotopic Mass":161.12845}
{"CAS":"28797-61-7","Substance Name":"Pirenzepine","IUPAC Name":"11-[(4-Methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one","Molecular Formula":"C19H21N5O2","SMILES":"CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1","InChI":"InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)","InChIKey":"RMHMFHUVIITRHF-UHFFFAOYSA-N","Average Mass":351.41,"Monoisotopic Mass":351.16953}
{"CAS":"203-80-5","Substance Name":"1H-Phenalene","IUPAC Name":"1H-Phenalene","Molecular Formula":"C13H10","SMILES":"C1C=CC2=CC=CC3=CC=CC1=C23","InChI":"InChI=1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2","InChIKey":"XDJOIMJURHQYDW-UHFFFAOYSA-N","Average Mass":166.223,"Monoisotopic Mass":166.07825}
{"CAS":"12037-29-5","Substance Name":"Praseodymium oxide (Pr6O11)"}
{"CAS":"86679-36-9","Substance Name":"Levonorgestrel cyclobutylcarboxylate","IUPAC Name":"(1R,3aS,3bR,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl cyclobutanecarboxylate (non-preferred name)","Molecular Formula":"C26H34O3","SMILES":"CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(OC(=O)C1CCC1)C#C","InChI":"InChI=1S/C26H34O3/c1-3-25-14-12-21-20-11-9-19(27)16-18(20)8-10-22(21)23(25)13-15-26(25,4-2)29-24(28)17-6-5-7-17/h2,16-17,20-23H,3,5-15H2,1H3/t20-,21+,22+,23-,25-,26-/m0/s1","InChIKey":"WWGTWFPUIPEHNX-UKNJCJGYSA-N","Average Mass":394.555,"Monoisotopic Mass":394.25079}
{"CAS":"78-44-4","Substance Name":"Carisoprodol","IUPAC Name":"2-[(Carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate (non-preferred name)","Molecular Formula":"C12H24N2O4","SMILES":"CCCC(C)(COC(N)=O)COC(=O)NC(C)C","InChI":"InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)","InChIKey":"OFZCIYFFPZCNJE-UHFFFAOYSA-N","Average Mass":260.334,"Monoisotopic Mass":260.17361}
{"CAS":"496-76-4","Substance Name":"2,6-Dihydroxypyrimidin-5(4H)-one","IUPAC Name":"2,6-Dihydroxypyrimidin-5(4H)-one","Molecular Formula":"C4H4N2O3","SMILES":"OC1=NCC(=O)C(O)=N1","InChI":"InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1H2,(H2,5,6,8,9)","InChIKey":"FQXOOGHQVPKHPG-UHFFFAOYSA-N","Average Mass":128.087,"Monoisotopic Mass":128.02219}
{"CAS":"147-58-0","Substance Name":"2-Iodohippuric acid","IUPAC Name":"N-(2-Iodobenzoyl)glycine","Molecular Formula":"C9H8INO3","SMILES":"OC(=O)CNC(=O)C1=CC=CC=C1I","InChI":"InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)","InChIKey":"CORFWQGVBFFZHF-UHFFFAOYSA-N","Average Mass":305.071,"Monoisotopic Mass":304.95489}
{"CAS":"12012-35-0","Substance Name":"Chromium carbide (Cr3C2)","Molecular Formula":"C2Cr3","SMILES":"[Cr]#C[Cr]C#[Cr]","InChI":"InChI=1S/2C.3Cr","InChIKey":"UFGZSIPAQKLCGR-UHFFFAOYSA-N","Average Mass":180.01,"Monoisotopic Mass":179.82152}
{"CAS":"43070-30-0","Substance Name":"Caesium hexafluorocuprate(IV)","Molecular Formula":"Cs2CuF6","SMILES":"[Cs+].[Cs+].[F-][Cu+4]([F-])([F-])([F-])([F-])[F-]","InChI":"InChI=1S/2Cs.Cu.6FH/h;;;6*1H/q2*+1;+4;;;;;;/p-6","InChIKey":"JSYFPWMRKBASLN-UHFFFAOYSA-H","Average Mass":443.347,"Monoisotopic Mass":442.73092}
{"CAS":"137259-50-8","Substance Name":"Cryptosporidium"}
{"CAS":"145231-45-4","Substance Name":"Clobenpropit","IUPAC Name":"3-(1H-Imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]carbamimidothioate","Molecular Formula":"C14H17ClN4S","SMILES":"ClC1=CC=C(CNC(=N)SCCCC2=CN=CN2)C=C1","InChI":"InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)","InChIKey":"UCAIEVHKDLMIFL-UHFFFAOYSA-N","Average Mass":308.83,"Monoisotopic Mass":308.08625}
{"CAS":"67330-25-0","Substance Name":"Butyl flufenamate","IUPAC Name":"Butyl 2-[3-(trifluoromethyl)anilino]benzoate","Molecular Formula":"C18H18F3NO2","SMILES":"CCCCOC(=O)C1=CC=CC=C1NC1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3","InChIKey":"JDLSRXWHEBFHNC-UHFFFAOYSA-N","Average Mass":337.342,"Monoisotopic Mass":337.12896}
{"CAS":"124-68-5","Substance Name":"2-Amino-2-methylpropan-1-ol","IUPAC Name":"2-Amino-2-methylpropan-1-ol","Molecular Formula":"C4H11NO","SMILES":"CC(C)(N)CO","InChI":"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","InChIKey":"CBTVGIZVANVGBH-UHFFFAOYSA-N","Average Mass":89.138,"Monoisotopic Mass":89.08406}
{"CAS":"95-43-2","Substance Name":"D-(-)-Threose","IUPAC Name":"(2S,3R)-2,3,4-Trihydroxybutanal","Molecular Formula":"C4H8O4","SMILES":"OC[C@@H](O)[C@H](O)C=O","InChI":"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","InChIKey":"YTBSYETUWUMLBZ-QWWZWVQMSA-N","Average Mass":120.104,"Monoisotopic Mass":120.04226}
{"CAS":"133978-15-1","Substance Name":"2-Propenoic acid, 2-cyano-, 1-methylheptyl ester","IUPAC Name":"Octan-2-yl 2-cyanoprop-2-enoate","Molecular Formula":"C12H19NO2","SMILES":"CCCCCCC(C)OC(=O)C(=C)C#N","InChI":"InChI=1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3","InChIKey":"CQVWXNBVRLKXPE-UHFFFAOYSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"21291-40-7","Substance Name":"Fructoselysine","Molecular Formula":"C12H24N2O7","SMILES":"N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O","InChI":"InChI=1/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/s2","InChIKey":"BFSYFTQDGRDJNV-HOUNINPONA-N","Average Mass":308.331,"Monoisotopic Mass":308.15835}
{"CAS":"639-47-4","Substance Name":"Heterocodeine","IUPAC Name":"6alpha-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-3-ol","Molecular Formula":"C18H21NO3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC","InChI":"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1","InChIKey":"FNAHUZTWOVOCTL-XSSYPUMDSA-N","Average Mass":299.37,"Monoisotopic Mass":299.15214}
{"CAS":"490-54-0","Substance Name":"(Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-7-hydroxybenzofuran-3(2H)-one","Molecular Formula":"C21H20O11","SMILES":"[H]OC[C@H]1O[C@@H](OC2=CC=C3C(=O)\\C(OC3=C2O[H])=C\\C2=CC=C(O[H])C(O[H])=C2)[C@H](O[H])[C@@H](O[H])[C@@H]1O[H]","InChI":"InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1","InChIKey":"SYRURBPRFQUYQS-RHEJLWEFSA-N","Average Mass":448.38,"Monoisotopic Mass":448.10056}
{"CAS":"22204-89-3","Substance Name":"4-Hydroxy-N,N diethyltryptamine","IUPAC Name":"3-[2-(Diethylamino)ethyl]-1H-indol-4-ol","Molecular Formula":"C14H20N2O","SMILES":"CCN(CC)CCC1=CNC2=C1C(O)=CC=C2","InChI":"InChI=1S/C14H20N2O/c1-3-16(4-2)9-8-11-10-15-12-6-5-7-13(17)14(11)12/h5-7,10,15,17H,3-4,8-9H2,1-2H3","InChIKey":"OHHYMKDBKJPILO-UHFFFAOYSA-N","Average Mass":232.327,"Monoisotopic Mass":232.15756}
{"CAS":"57103-57-8","Substance Name":"Glyceollin I","IUPAC Name":"(6aS,11aS)-2,2-Dimethyl-2H,6H-benzo[4,5]furo[2,3-d]benzo[1,2-b:5,6-b']dipyran-6a,9(11aH)-diol","Molecular Formula":"C20H18O5","SMILES":"CC1(C)OC2=C(C=C1)C1=C(C=C2)[C@@H]2OC3=C(C=CC(O)=C3)[C@]2(O)CO1","InChI":"InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1","InChIKey":"YIFYYPKWOQSCRI-AZUAARDMSA-N","Average Mass":338.359,"Monoisotopic Mass":338.11542}
{"CAS":"102-45-4","Substance Name":"1-Cyclopentyl-N-methylpropan-2-amine","IUPAC Name":"1-Cyclopentyl-N-methylpropan-2-amine","Molecular Formula":"C9H19N","SMILES":"CNC(C)CC1CCCC1","InChI":"InChI=1/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3","InChIKey":"HFXKQSZZZPGLKQ-UHFFFAOYSA-N","Average Mass":141.258,"Monoisotopic Mass":141.15175}
{"CAS":"15905-32-5","Substance Name":"C.I. Solvent Red 140","IUPAC Name":"3',6'-Dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one","Molecular Formula":"C20H8I4O5","SMILES":"OC1=C(I)C2=C(C=C1I)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C(I)=C(O)C(I)=C1","InChI":"InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H","InChIKey":"OALHHIHQOFIMEF-UHFFFAOYSA-N","Average Mass":835.897,"Monoisotopic Mass":835.65505}
{"CAS":"15741-77-2","Substance Name":"N,N-Dibutyltryptamine","IUPAC Name":"N-Butyl-N-[2-(1H-indol-3-yl)ethyl]butan-1-amine","Molecular Formula":"C18H28N2","SMILES":"CCCCN(CCCC)CCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C18H28N2/c1-3-5-12-20(13-6-4-2)14-11-16-15-19-18-10-8-7-9-17(16)18/h7-10,15,19H,3-6,11-14H2,1-2H3","InChIKey":"LZLJUZWFWYEQLY-UHFFFAOYSA-N","Average Mass":272.436,"Monoisotopic Mass":272.22525}
{"CAS":"65-46-3","Substance Name":"Cytidine","IUPAC Name":"Cytidine","Molecular Formula":"C9H13N3O5","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","InChIKey":"UHDGCWIWMRVCDJ-XVFCMESISA-N","Average Mass":243.219,"Monoisotopic Mass":243.08552}
{"CAS":"2855-13-2","Substance Name":"Isophorone diamine","IUPAC Name":"3-(Aminomethyl)-3,5,5-trimethylcyclohexan-1-amine","Molecular Formula":"C10H22N2","SMILES":"CC1(C)CC(N)CC(C)(CN)C1","InChI":"InChI=1/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3","InChIKey":"RNLHGQLZWXBQNY-UHFFFAOYSA-N","Average Mass":170.3,"Monoisotopic Mass":170.1783}
{"CAS":"14486-19-2","Substance Name":"Borate(1-), tetrafluoro-, cadmium (2:1)","IUPAC Name":"Cadmium bis[tetrafluoridoborate(1-)]","Molecular Formula":"B2CdF8","SMILES":"[Cd++].F[B-](F)(F)F.F[B-](F)(F)F","InChI":"InChI=1S/2BF4.Cd/c2*2-1(3,4)5;/q2*-1;+2","InChIKey":"NXOFSPIMFJTFSE-UHFFFAOYSA-N","Average Mass":286.02,"Monoisotopic Mass":287.9092}
{"CAS":"593-70-4","Substance Name":"Chlorofluoromethane","IUPAC Name":"Chloro(fluoro)methane","Molecular Formula":"CH2ClF","SMILES":"FCCl","InChI":"InChI=1S/CH2ClF/c2-1-3/h1H2","InChIKey":"XWCDCDSDNJVCLO-UHFFFAOYSA-N","Average Mass":68.48,"Monoisotopic Mass":67.98291}
{"CAS":"147-94-4","Substance Name":"Cytarabine","IUPAC Name":"4-Amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one","Molecular Formula":"C9H13N3O5","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1","InChIKey":"UHDGCWIWMRVCDJ-CCXZUQQUSA-N","Average Mass":243.219,"Monoisotopic Mass":243.08552}
{"CAS":"110-22-5","Substance Name":"Peroxide, diacetyl","Molecular Formula":"C4H6O4","SMILES":"CC(=O)OOC(C)=O","InChI":"InChI=1S/C4H6O4/c1-3(5)7-8-4(2)6/h1-2H3","InChIKey":"ZQMIGQNCOMNODD-UHFFFAOYSA-N","Average Mass":118.088,"Monoisotopic Mass":118.02661}
{"CAS":"2283-82-1","Substance Name":"Dehydroandrosterone","IUPAC Name":"3alpha-Hydroxyandrost-5-en-17-one","Molecular Formula":"C19H28O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O","InChI":"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1","InChIKey":"FMGSKLZLMKYGDP-HKQXQEGQSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"122453-73-0","Substance Name":"4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile","IUPAC Name":"4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile","Molecular Formula":"C15H11BrClF3N2O","SMILES":"CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3","InChIKey":"CWFOCCVIPCEQCK-UHFFFAOYSA-N","Average Mass":407.62,"Monoisotopic Mass":405.96954}
{"CAS":"110347-85-8","Substance Name":"Selfotel","IUPAC Name":"(2S,4R)-4-(Phosphonomethyl)piperidine-2-carboxylic acid","Molecular Formula":"C7H14NO5P","SMILES":"OC(=O)[C@@H]1C[C@H](CP(O)(O)=O)CCN1","InChI":"InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1","InChIKey":"LPMRCCNDNGONCD-RITPCOANSA-N","Average Mass":223.165,"Monoisotopic Mass":223.06096}
{"CAS":"103-71-9","Substance Name":"Phenyl isocyanate","IUPAC Name":"Isocyanatobenzene","Molecular Formula":"C7H5NO","SMILES":"O=C=NC1=CC=CC=C1","InChI":"InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H","InChIKey":"DGTNSSLYPYDJGL-UHFFFAOYSA-N","Average Mass":119.123,"Monoisotopic Mass":119.03711}
{"CAS":"6205-14-7","Substance Name":"3-C-Carboxy-2-deoxypentaric acid","IUPAC Name":"3-C-Carboxy-2-deoxypentaric acid","Molecular Formula":"C6H8O8","SMILES":"OC(C(O)=O)C(O)(CC(O)=O)C(O)=O","InChI":"InChI=1/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)","InChIKey":"ZMJBYMUCKBYSCP-UHFFFAOYSA-N","Average Mass":208.122,"Monoisotopic Mass":208.02192}
{"CAS":"7727-18-6","Substance Name":"Vanadium, trichlorooxo-, (T-4)-","IUPAC Name":"Trichlorido(oxido)vanadium","Molecular Formula":"Cl3OV","SMILES":"Cl[V](Cl)(Cl)=O","InChI":"InChI=1S/3ClH.O.V/h3*1H;;/q;;;;+3/p-3","InChIKey":"JBIQAPKSNFTACH-UHFFFAOYSA-K","Average Mass":173.29,"Monoisotopic Mass":171.84543}
{"CAS":"73-31-4","Substance Name":"Melatonin","IUPAC Name":"N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide","Molecular Formula":"C13H16N2O2","SMILES":"COC1=CC2=C(NC=C2CCNC(C)=O)C=C1","InChI":"InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)","InChIKey":"DRLFMBDRBRZALE-UHFFFAOYSA-N","Average Mass":232.283,"Monoisotopic Mass":232.12118}
{"CAS":"82436-77-9","Substance Name":"1,1'-[(1,8-Dioxooctane-1,8-diyl)bis(oxy)]bis(2,5-dioxopyrrolidine-3-sulfonic acid)","IUPAC Name":"1,1'-[(1,8-Dioxooctane-1,8-diyl)bis(oxy)]bis(2,5-dioxopyrrolidine-3-sulfonic acid)","Molecular Formula":"C16H20N2O14S2","SMILES":"OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(O)(=O)=O)C1=O","InChI":"InChI=1/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)","InChIKey":"VYLDEYYOISNGST-UHFFFAOYSA-N","Average Mass":528.46,"Monoisotopic Mass":528.0356}
{"CAS":"83881-51-0","Substance Name":"Cetirizine","IUPAC Name":"(2-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid","Molecular Formula":"C21H25ClN2O3","SMILES":"OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)","InChIKey":"ZKLPARSLTMPFCP-UHFFFAOYSA-N","Average Mass":388.89,"Monoisotopic Mass":388.15537}
{"CAS":"29218-27-7","Substance Name":"Toloxatone","IUPAC Name":"5-(Hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one","Molecular Formula":"C11H13NO3","SMILES":"CC1=CC=CC(=C1)N1CC(CO)OC1=O","InChI":"InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3","InChIKey":"MXUNKHLAEDCYJL-UHFFFAOYSA-N","Average Mass":207.229,"Monoisotopic Mass":207.08954}
{"CAS":"20305-51-5","Substance Name":"Hexestrol dicaprylate","IUPAC Name":"(Hexane-3,4-diyl)di(4,1-phenylene) dioctanoate","Molecular Formula":"C34H50O4","SMILES":"CCCCCCCC(=O)OC1=CC=C(C=C1)C(CC)C(CC)C1=CC=C(OC(=O)CCCCCCC)C=C1","InChI":"InChI=1/C34H50O4/c1-5-9-11-13-15-17-33(35)37-29-23-19-27(20-24-29)31(7-3)32(8-4)28-21-25-30(26-22-28)38-34(36)18-16-14-12-10-6-2/h19-26,31-32H,5-18H2,1-4H3","InChIKey":"JZMCTYYCJNIOBO-UHFFFAOYSA-N","Average Mass":522.77,"Monoisotopic Mass":522.37091}
{"CAS":"2243-06-3","Substance Name":"Androst-4-ene-3,6,17-trione","IUPAC Name":"Androst-4-ene-3,6,17-trione","Molecular Formula":"C19H24O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=O)C2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1","InChIKey":"PJMNEPMSGCRSRC-IEVKOWOJSA-N","Average Mass":300.398,"Monoisotopic Mass":300.17255}
{"CAS":"1001667-23-7","Substance Name":"Sovaprevir","IUPAC Name":"(4R)-N-{(1R,2S)-1-[(Cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-1-{(2S)-3,3-dimethyl-2-[2-oxo-2-(piperidin-1-yl)ethyl]butanoyl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide","Molecular Formula":"C43H53N5O8S","SMILES":"COC1=CC2=C(C=C1)C(O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)=CC(=N2)C1=CC=CC=C1","InChI":"InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1","InChIKey":"MHFMTUBUVQZIRE-WINRQGAFSA-N","Average Mass":799.98,"Monoisotopic Mass":799.36149}
{"CAS":"433695-36-4","Substance Name":"N,N,2-trimethyl-5-nitro-Benzenesulfonamide","IUPAC Name":"N,N,2-Trimethyl-5-nitrobenzene-1-sulfonamide","Molecular Formula":"C9H12N2O4S","SMILES":"CN(C)S(=O)(=O)C1=C(C)C=CC(=C1)[N+]([O-])=O","InChI":"InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3","InChIKey":"IFIUFCJFLGCQPH-UHFFFAOYSA-N","Average Mass":244.27,"Monoisotopic Mass":244.05178}
{"CAS":"NOCAS_1029313","Substance Name":"Bis[1,3]dioxolo[4,5-e:4',5'-g][1,3]benzodioxole-2,5,8-trione","Molecular Formula":"C9O9","SMILES":"O=C1OC2=C3OC(=O)OC3=C3OC(=O)OC3=C2O1","InChI":"InChI=1S/C9O9/c10-7-13-1-2(14-7)4-6(18-9(12)17-4)5-3(1)15-8(11)16-5","InChIKey":"ZBAXYMCJUNMJHE-UHFFFAOYSA-N","Average Mass":252.09,"Monoisotopic Mass":251.95423}
{"CAS":"70776-03-3","Substance Name":"Polychlorinated naphthalenes","Molecular Formula":"C10","SMILES":"[*]C1=C([*])C2=C(C([*])=C1[*])C([*])=C([*])C([*])=C2[*] |$_R1;;;_R1;;;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,7,16,t:12,RG:_R1={Cl* |$;_AP1$,lp:0:3|},LOG={_R1:;H;1-8}|","Average Mass":120.11,"Monoisotopic Mass":120}
{"CAS":"112830-95-2","Substance Name":"HU 210","IUPAC Name":"(6aR,10aR)-9-(Hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C25H38O3","SMILES":"CCCCCCC(C)(C)C1=CC(O)=C2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)OC2=C1","InChI":"InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1","InChIKey":"SSQJFGMEZBFMNV-WOJBJXKFSA-N","Average Mass":386.576,"Monoisotopic Mass":386.2821}
{"CAS":"120656-74-8","Substance Name":"Trefentanil","IUPAC Name":"N-{1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl}-N-(2-fluorophenyl)propanamide","Molecular Formula":"C25H31FN6O2","SMILES":"CCN1N=NN(CCN2CCC(CC2)(N(C(=O)CC)C2=CC=CC=C2F)C2=CC=CC=C2)C1=O","InChI":"InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3","InChIKey":"RJSCINHYBGMIFT-UHFFFAOYSA-N","Average Mass":466.561,"Monoisotopic Mass":466.24925}
{"CAS":"1256094-72-0","Substance Name":"AI-10-49","Molecular Formula":"C30H22F6N6O5","SMILES":"FC(F)(F)OC1=CC2=C(NC(=N2)C2=NC=C(OCCOCCOC3=CN=C(C=C3)C3=NC4=C(N3)C=CC(OC(F)(F)F)=C4)C=C2)C=C1","InChI":"InChI=1S/C30H22F6N6O5/c31-29(32,33)46-17-1-5-21-25(13-17)41-27(39-21)23-7-3-19(15-37-23)44-11-9-43-10-12-45-20-4-8-24(38-16-20)28-40-22-6-2-18(14-26(22)42-28)47-30(34,35)36/h1-8,13-16H,9-12H2,(H,39,41)(H,40,42)","InChIKey":"WJBSSBFGPKTMQQ-UHFFFAOYSA-N","Average Mass":660.533,"Monoisotopic Mass":660.15559}
{"CAS":"3889-75-6","Substance Name":"Methylidyne, fluoro-","Molecular Formula":"CF","SMILES":"[C]F","InChI":"InChI=1S/CF/c1-2","InChIKey":"ISOSXCFSIDVNNC-UHFFFAOYSA-N","Average Mass":31.009,"Monoisotopic Mass":30.9984}
{"CAS":"6104-71-8","Substance Name":"N-Desmethylclozapine","IUPAC Name":"8-Chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine","Molecular Formula":"C17H17ClN4","SMILES":"ClC1=CC=C2NC3=C(C=CC=C3)C(=NC2=C1)N1CCNCC1","InChI":"InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2","InChIKey":"JNNOSTQEZICQQP-UHFFFAOYSA-N","Average Mass":312.8,"Monoisotopic Mass":312.11417}
{"CAS":"212118-77-9","Substance Name":"FLASH-EDT2","IUPAC Name":"4',5'-Bis(1,3,2-dithiarsolan-2-yl)-3',6'-dihydroxy-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one","Molecular Formula":"C24H18As2O5S4","SMILES":"OC1=C([As]2SCCS2)C2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C([As]2SCCS2)=C(O)C=C1","InChI":"InChI=1S/C24H18As2O5S4/c27-17-7-5-15-21(19(17)25-32-9-10-33-25)30-22-16(6-8-18(28)20(22)26-34-11-12-35-26)24(15)14-4-2-1-3-13(14)23(29)31-24/h1-8,27-28H,9-12H2","InChIKey":"AJNUQUGWNQHQDJ-UHFFFAOYSA-N","Average Mass":664.49,"Monoisotopic Mass":663.8469}
{"CAS":"444912-75-8","Substance Name":"AM-2233","IUPAC Name":"(2-Iodophenyl){1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}methanone","Molecular Formula":"C22H23IN2O","SMILES":"CN1CCCCC1CN1C=C(C(=O)C2=CC=CC=C2I)C2=C1C=CC=C2","InChI":"InChI=1/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3","InChIKey":"KSLCYQTUSSEGPT-UHFFFAOYSA-N","Average Mass":458.343,"Monoisotopic Mass":458.08551}
{"CAS":"1474-02-8","Substance Name":"Benzylfentanyl","IUPAC Name":"N-(1-Benzylpiperidin-4-yl)-N-phenylpropanamide","Molecular Formula":"C21H26N2O","SMILES":"CCC(=O)N(C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3","InChIKey":"POQDXIFVWVZVML-UHFFFAOYSA-N","Average Mass":322.452,"Monoisotopic Mass":322.20451}
{"CAS":"99685-96-8","Substance Name":"Buckminsterfullerene","Molecular Formula":"C60","SMILES":"C=12C3=C4C5=C6C=1C1=C7C8=C2C2=C9C%10=C8C8=C%11C%12=C%10C%10=C%13C%14=C%15C(C(=C32)C2=C4C3=C4C(=C%152)C2=C%14C%14=C%15C%16=C2C4=C2C(=C53)C3=C6C1=C1C(=C78)C4=C%11C(C%12=C%13%14)=C%15C5=C4C1=C3C2=C%165)=C9%10","InChI":"InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59","InChIKey":"XMWRBQBLMFGWIX-UHFFFAOYSA-N","Average Mass":720.66,"Monoisotopic Mass":720}
{"CAS":"5611-51-8","Substance Name":"Triamcinolone hexacetonide","IUPAC Name":"2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl\n 3,3-dimethylbutanoate","Molecular Formula":"C30H41FO7","SMILES":"CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C","InChI":"InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1","InChIKey":"TZIZWYVVGLXXFV-FLRHRWPCSA-N","Average Mass":532.649,"Monoisotopic Mass":532.28363}
{"CAS":"73304-06-0","Substance Name":"3,4-Methylenedioxy-beta-methoxyphenethylamine","IUPAC Name":"2-(2H-1,3-Benzodioxol-5-yl)-2-methoxyethan-1-amine","Molecular Formula":"C10H13NO3","SMILES":"COC(CN)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C10H13NO3/c1-12-10(5-11)7-2-3-8-9(4-7)14-6-13-8/h2-4,10H,5-6,11H2,1H3","InChIKey":"KUTKTMOZFCYDLZ-UHFFFAOYSA-N","Average Mass":195.218,"Monoisotopic Mass":195.08954}
{"CAS":"106650-56-0","Substance Name":"Sibutramine","IUPAC Name":"1-[1-(4-Chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine","Molecular Formula":"C17H26ClN","SMILES":"CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3","InChIKey":"UNAANXDKBXWMLN-UHFFFAOYSA-N","Average Mass":279.85,"Monoisotopic Mass":279.17538}
{"CAS":"97-00-7","Substance Name":"1-Chloro-2,4-dinitrobenzene","IUPAC Name":"1-Chloro-2,4-dinitrobenzene","Molecular Formula":"C6H3ClN2O4","SMILES":"[O-][N+](=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H","InChIKey":"VYZAHLCBVHPDDF-UHFFFAOYSA-N","Average Mass":202.55,"Monoisotopic Mass":201.97813}
{"CAS":"1491-81-2","Substance Name":"Bolmantalate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl adamantane-1-carboxylate","Molecular Formula":"C29H40O3","SMILES":"[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C29H40O3/c1-28-9-8-23-22-5-3-21(30)13-20(22)2-4-24(23)25(28)6-7-26(28)32-27(31)29-14-17-10-18(15-29)12-19(11-17)16-29/h13,17-19,22-26H,2-12,14-16H2,1H3/t17?,18?,19?,22-,23+,24+,25-,26-,28-,29?/m0/s1","InChIKey":"NCXAMLZZPQRJGY-PVAKYVEVSA-N","Average Mass":436.636,"Monoisotopic Mass":436.29775}
{"CAS":"7681-57-4","Substance Name":"Sodium metabisulfite","IUPAC Name":"Disodium oxido(oxo)-lambda~4~-sulfanesulfonate","Molecular Formula":"Na2O5S2","SMILES":"[Na+].[Na+].[O-]S(=O)S([O-])(=O)=O","InChI":"InChI=1S/2Na.H2O5S2/c;;1-6(2)7(3,4)5/h;;(H,1,2)(H,3,4,5)/q2*+1;/p-2","InChIKey":"HRZFUMHJMZEROT-UHFFFAOYSA-L","Average Mass":190.09,"Monoisotopic Mass":189.89825}
{"CAS":"1304-29-6","Substance Name":"Barium peroxide","IUPAC Name":"Barium dioxidanediide","Molecular Formula":"BaO2","SMILES":"[Ba++].[O-][O-]","InChI":"InChI=1S/Ba.O2/c;1-2/q+2;-2","InChIKey":"ZJRXSAYFZMGQFP-UHFFFAOYSA-N","Average Mass":169.325,"Monoisotopic Mass":169.89508}
{"CAS":"4449-51-8","Substance Name":"Cyclopamine","IUPAC Name":"(22S,23R)-17beta-17,23-Epoxyveratraman-3beta-ol","Molecular Formula":"C27H41NO2","SMILES":"[H][C@@]12NC[C@@H](C)C[C@H]1O[C@]1(CC[C@]3([H])C(C[C@H]4[C@@]3([H])CC=C3C[C@@H](O)CC[C@]43C)=C1C)[C@@H]2C","InChI":"InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1","InChIKey":"QASFUMOKHFSJGL-LAFRSMQTSA-N","Average Mass":411.63,"Monoisotopic Mass":411.31373}
{"CAS":"83-12-5","Substance Name":"Phenindione","IUPAC Name":"2-Phenyl-1H-indene-1,3(2H)-dione","Molecular Formula":"C15H10O2","SMILES":"O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H","InChIKey":"NFBAXHOPROOJAW-UHFFFAOYSA-N","Average Mass":222.243,"Monoisotopic Mass":222.06808}
{"CAS":"12067-66-2","Substance Name":"Tantalum telluride (TaTe2)","IUPAC Name":"Bis(tellurido)tantalum","Molecular Formula":"TaTe2","SMILES":"[Te]=[Ta]=[Te]","InChI":"InChI=1S/Ta.2Te","InChIKey":"HQZPMWBCDLCGCL-UHFFFAOYSA-N","Average Mass":436.15,"Monoisotopic Mass":440.76045}
{"CAS":"254753-54-3","Substance Name":"Monastrol","IUPAC Name":"Ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate","Molecular Formula":"C14H16N2O3S","SMILES":"CCOC(=O)C1=C(C)NC(=S)NC1C1=CC(O)=CC=C1","InChI":"InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)","InChIKey":"LOBCDGHHHHGHFA-UHFFFAOYSA-N","Average Mass":292.35,"Monoisotopic Mass":292.08816}
{"CAS":"21829-25-4","Substance Name":"Nifedipine","IUPAC Name":"Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C17H18N2O6","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC","InChI":"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3","InChIKey":"HYIMSNHJOBLJNT-UHFFFAOYSA-N","Average Mass":346.339,"Monoisotopic Mass":346.11649}
{"CAS":"77472-98-1","Substance Name":"Pipequaline","IUPAC Name":"2-Phenyl-4-[2-(piperidin-4-yl)ethyl]quinoline","Molecular Formula":"C22H24N2","SMILES":"C(CC1=CC(=NC2=CC=CC=C12)C1=CC=CC=C1)C1CCNCC1","InChI":"InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2","InChIKey":"AMEWZCMTSIONOX-UHFFFAOYSA-N","Average Mass":316.448,"Monoisotopic Mass":316.19395}
{"CAS":"354-32-5","Substance Name":"Trifluoroacetyl chloride","IUPAC Name":"Trifluoroacetyl chloride","Molecular Formula":"C2ClF3O","SMILES":"FC(F)(F)C(Cl)=O","InChI":"InChI=1S/C2ClF3O/c3-1(7)2(4,5)6","InChIKey":"PNQBEPDZQUOCNY-UHFFFAOYSA-N","Average Mass":132.47,"Monoisotopic Mass":131.95898}
{"CAS":"213967-57-8","Substance Name":"1,4-Dioxane-2,3,5,6-tetrone","IUPAC Name":"1,4-Dioxane-2,3,5,6-tetrone","Molecular Formula":"C4O6","SMILES":"O=C1OC(=O)C(=O)OC1=O","InChI":"InChI=1S/C4O6/c5-1-2(6)10-4(8)3(7)9-1","InChIKey":"WBHICAWASPYOHL-UHFFFAOYSA-N","Average Mass":144.038,"Monoisotopic Mass":143.96949}
{"CAS":"6440-58-0","Substance Name":"1,3-Dimethylol-5,5-dimethylhydantoin","IUPAC Name":"1,3-Bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione","Molecular Formula":"C7H12N2O4","SMILES":"CC1(C)N(CO)C(=O)N(CO)C1=O","InChI":"InChI=1S/C7H12N2O4/c1-7(2)5(12)8(3-10)6(13)9(7)4-11/h10-11H,3-4H2,1-2H3","InChIKey":"WSDISUOETYTPRL-UHFFFAOYSA-N","Average Mass":188.183,"Monoisotopic Mass":188.07971}
{"CAS":"514-50-1","Substance Name":"5,6beta-Dibromo-5alpha-cholestan-3beta-ol acetate","Molecular Formula":"C29H48Br2O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](Br)[C@@]4(Br)C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C29H48Br2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(30)29(31)17-21(33-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1","InChIKey":"ISLUIHYFJMYECW-BSMCXZHXSA-N","Average Mass":588.509,"Monoisotopic Mass":586.20211}
{"CAS":"7440-02-0","Substance Name":"Nickel","IUPAC Name":"Nickel","Molecular Formula":"Ni","SMILES":"[Ni]","InChI":"InChI=1S/Ni","InChIKey":"PXHVJJICTQNCMI-UHFFFAOYSA-N","Average Mass":58.6934,"Monoisotopic Mass":57.93534}
{"CAS":"2447-57-6","Substance Name":"Sulfadoxine","IUPAC Name":"4-Amino-N-(5,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide","Molecular Formula":"C12H14N4O4S","SMILES":"COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC","InChI":"InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)","InChIKey":"PJSFRIWCGOHTNF-UHFFFAOYSA-N","Average Mass":310.33,"Monoisotopic Mass":310.07358}
{"CAS":"509-60-4","Substance Name":"Dihydromorphine","IUPAC Name":"17-Methyl-5alpha-4,5-epoxymorphinan-3,6alpha-diol","Molecular Formula":"C17H21NO3","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2CC[C@@H]4O)=C35","InChI":"InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1","InChIKey":"IJVCSMSMFSCRME-KBQPJGBKSA-N","Average Mass":287.359,"Monoisotopic Mass":287.15214}
{"CAS":"118876-58-7","Substance Name":"2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline","IUPAC Name":"6-Nitro-2,3-dioxo-1,2,3,4-tetrahydrobenzo[f]quinoxaline-7-sulfonamide","Molecular Formula":"C12H8N4O6S","SMILES":"NS(=O)(=O)C1=CC=CC2=C3NC(=O)C(=O)NC3=CC(=C12)[N+]([O-])=O","InChI":"InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)","InChIKey":"UQNAFPHGVPVTAL-UHFFFAOYSA-N","Average Mass":336.28,"Monoisotopic Mass":336.01646}
{"CAS":"91-58-7","Substance Name":"2-Chloronaphthalene","IUPAC Name":"2-Chloronaphthalene","Molecular Formula":"C10H7Cl","SMILES":"ClC1=CC=C2C=CC=CC2=C1","InChI":"InChI=1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H","InChIKey":"CGYGETOMCSJHJU-UHFFFAOYSA-N","Average Mass":162.62,"Monoisotopic Mass":162.02363}
{"CAS":"22987-45-7","Substance Name":"Selenium dibromide","Molecular Formula":"Br2Se","SMILES":"Br[Se]Br","InChI":"InChI=1S/Br2Se/c1-3-2","InChIKey":"MNBLRJWKVLRTKV-UHFFFAOYSA-N","Average Mass":238.779,"Monoisotopic Mass":237.7532}
{"CAS":"14158-27-1","Substance Name":"Strontium-89","IUPAC Name":"(~89~Sr)Strontium","Molecular Formula":"[89Sr]","SMILES":"[89Sr]","InChI":"InChI=1S/Sr.2H/i1+1;;","InChIKey":"KJNGJIPPQOFCSK-GOCMCNPZSA-N","Average Mass":88.90745,"Monoisotopic Mass":88.90745}
{"CAS":"86939-10-8","Substance Name":"Indatraline","IUPAC Name":"(1R,3S)-3-(3,4-Dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine","Molecular Formula":"C16H15Cl2N","SMILES":"CN[C@@H]1C[C@H](C2=CC=CC=C12)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1","InChIKey":"SVFXPTLYMIXFRX-XJKSGUPXSA-N","Average Mass":292.2,"Monoisotopic Mass":291.05815}
{"CAS":"2154-59-8","Substance Name":"Carbon fluoride (CF2)","Molecular Formula":"CF2","SMILES":"F[C]F","InChI":"InChI=1S/CF2/c2-1-3","InChIKey":"LTVOKYUPTHZZQH-UHFFFAOYSA-N","Average Mass":50.008,"Monoisotopic Mass":49.99681}
{"CAS":"50-18-0","Substance Name":"Cyclophosphamide","IUPAC Name":"2-[Bis(2-chloroethyl)amino]-1,3,2lambda~5~-oxazaphosphinan-2-one","Molecular Formula":"C7H15Cl2N2O2P","SMILES":"ClCCN(CCCl)P1(=O)NCCCO1","InChI":"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)","InChIKey":"CMSMOCZEIVJLDB-UHFFFAOYSA-N","Average Mass":261.08,"Monoisotopic Mass":260.02482}
{"CAS":"4418-66-0","Substance Name":"Chlorbisan","IUPAC Name":"2,2'-Sulfanediylbis(4-chloro-6-methylphenol)","Molecular Formula":"C14H12Cl2O2S","SMILES":"CC1=CC(Cl)=CC(SC2=C(O)C(C)=CC(Cl)=C2)=C1O","InChI":"InChI=1S/C14H12Cl2O2S/c1-7-3-9(15)5-11(13(7)17)19-12-6-10(16)4-8(2)14(12)18/h3-6,17-18H,1-2H3","InChIKey":"DFLQADJJFCUSAX-UHFFFAOYSA-N","Average Mass":315.21,"Monoisotopic Mass":313.99351}
{"CAS":"64778-75-2","Substance Name":"2-(4-Butoxy-3,5-dimethoxyphenyl)ethan-1-amine","IUPAC Name":"2-(4-Butoxy-3,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C14H23NO3","SMILES":"CCCCOC1=C(OC)C=C(CCN)C=C1OC","InChI":"InChI=1S/C14H23NO3/c1-4-5-8-18-14-12(16-2)9-11(6-7-15)10-13(14)17-3/h9-10H,4-8,15H2,1-3H3","InChIKey":"CHHALFOHMQNBAW-UHFFFAOYSA-N","Average Mass":253.342,"Monoisotopic Mass":253.16779}
{"CAS":"84-96-8","Substance Name":"Trimeprazine","IUPAC Name":"N,N,2-Trimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine","Molecular Formula":"C18H22N2S","SMILES":"CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=CC=C2","InChI":"InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3","InChIKey":"ZZHLYYDVIOPZBE-UHFFFAOYSA-N","Average Mass":298.45,"Monoisotopic Mass":298.15037}
{"CAS":"61128-24-3","Substance Name":"Ultem","Molecular Formula":"(C37H24N2O6)n","SMILES":"CC(C)(C1=CC=C(O-*)C=C1)C1=CC=C(OC2=CC3=C(C=C2)C(=O)N(C3=O)C2=CC(=CC=C2)N2C(=O)C3=C(C=C(-*)C=C3)C2=O)C=C1 |$;;;;;;;;star_e;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;star_e;;;;;;$,c:9,19,21,32,34,45,51,t:3,5,12,14,17,30,40,42,lp:7:2,15:2,23:2,24:1,26:2,33:1,35:2,44:2,Sg:n:40,41,42,39,38,35,44,34,36,43,37,33,23,26,22,24,25,8,7,10,3,4,5,6,9,19,20,18,21,17,16,15,46,11,12,13,14,45,2,1,0,30,29,31,28,32,27::ht|"}
{"CAS":"63231-63-0","Substance Name":"Ribonucleic acid"}
{"CAS":"14077-39-5","Substance Name":"Europium(2+) difluoride","IUPAC Name":"Europium(2+) difluoride","Molecular Formula":"EuF2","SMILES":"F[Eu]F","InChI":"InChI=1S/Eu.2FH/h;2*1H/q+2;;/p-2","InChIKey":"YLDGIMHVWSTRML-UHFFFAOYSA-L","Average Mass":189.961,"Monoisotopic Mass":190.91805}
{"CAS":"762-75-4","Substance Name":"tert-Butyl formate","IUPAC Name":"tert-Butyl formate","Molecular Formula":"C5H10O2","SMILES":"CC(C)(C)OC=O","InChI":"InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3","InChIKey":"RUPAXCPQAAOIPB-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"79-40-3","Substance Name":"Dithiooxamide","IUPAC Name":"Ethanebis(thioamide)","Molecular Formula":"C2H4N2S2","SMILES":"NC(=S)C(N)=S","InChI":"InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)","InChIKey":"OAEGRYMCJYIXQT-UHFFFAOYSA-N","Average Mass":120.19,"Monoisotopic Mass":119.98159}
{"CAS":"12046-33-2","Substance Name":"Erbium hexaboride","Molecular Formula":"B6Er","SMILES":"B#[Er](#B)(#B)(#B)(#B)#B","InChI":"InChI=1S/6B.Er","InChIKey":"WXPXCBAWWAGCCB-UHFFFAOYSA-N","Average Mass":232.12,"Monoisotopic Mass":231.98613}
{"CAS":"13453-71-9","Substance Name":"Lithium chlorate","IUPAC Name":"Lithium chlorate","Molecular Formula":"ClLiO3","SMILES":"[Li+].[O-][Cl](=O)=O","InChI":"InChI=1S/ClHO3.Li/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1","InChIKey":"XQHAGELNRSUUGU-UHFFFAOYSA-M","Average Mass":90.39,"Monoisotopic Mass":89.9696}
{"CAS":"15529-49-4","Substance Name":"Dichlorotris(triphenylphosphine)ruthenium","IUPAC Name":"Dichlorido[tris(triphenylphosphane)]ruthenium","Molecular Formula":"C54H45Cl2P3Ru","SMILES":"[Cl-].[Cl-].[Ru++].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/3C18H15P.2ClH.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h3*1-15H;2*1H;/q;;;;;+2/p-2","InChIKey":"WIWBLJMBLGWSIN-UHFFFAOYSA-L","Average Mass":958.85,"Monoisotopic Mass":958.11546}
{"CAS":"13598-65-7","Substance Name":"Ammonium rhenium oxide (NH4ReO4)","IUPAC Name":"Ammonium tetrakis(oxido)rhenate(1-)","Molecular Formula":"H4NO4Re","SMILES":"[NH4+].O=[Re-](=O)(=O)=O","InChI":"InChI=1S/H3N.4O.Re/h1H3;;;;;/q;;;;;-1/p+1","InChIKey":"NLESJKWOAILDGM-UHFFFAOYSA-O","Average Mass":268.242,"Monoisotopic Mass":268.96978}
{"CAS":"918-37-6","Substance Name":"Ethane, hexanitro-","IUPAC Name":"Hexanitroethane","Molecular Formula":"C2N6O12","SMILES":"[O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C2N6O12/c9-3(10)1(4(11)12,5(13)14)2(6(15)16,7(17)18)8(19)20","InChIKey":"CCAKQXWHJIKAST-UHFFFAOYSA-N","Average Mass":300.052,"Monoisotopic Mass":299.95742}
{"CAS":"141-82-2","Substance Name":"Propanedioic acid","IUPAC Name":"Propanedioic acid","Molecular Formula":"C3H4O4","SMILES":"OC(=O)CC(O)=O","InChI":"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","InChIKey":"OFOBLEOULBTSOW-UHFFFAOYSA-N","Average Mass":104.061,"Monoisotopic Mass":104.01096}
{"CAS":"49625-89-0","Substance Name":"6beta-Hydroxynaltrexone","IUPAC Name":"17-(Cyclopropylmethyl)-5alpha-4,5-epoxymorphinan-3,6beta,14-triol","Molecular Formula":"C20H25NO4","SMILES":"O[C@@H]1CC[C@@]2(O)[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3CC1CC1)=C(O)C=C4","InChI":"InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1","InChIKey":"JLVNEHKORQFVQJ-PYIJOLGTSA-N","Average Mass":343.423,"Monoisotopic Mass":343.17836}
{"CAS":"549-06-4","Substance Name":"Stictic acid","IUPAC Name":"1,4-Dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]indene-11-carbaldehyde","Molecular Formula":"C19H14O9","SMILES":"COC1=C(C=O)C2=C(C(C)=C1)C(=O)OC1=C(O2)C2=C(C(=O)OC2O)C(O)=C1C","InChI":"InChI=1/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3","InChIKey":"SKCUFZLDTAYNBZ-UHFFFAOYSA-N","Average Mass":386.312,"Monoisotopic Mass":386.06378}
{"CAS":"167933-07-5","Substance Name":"Flibanserin","IUPAC Name":"1-(2-{4-[4-(Trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1,3-dihydro-2H-benzimidazol-2-one","Molecular Formula":"C20H21F3N4O","SMILES":"FC(F)(F)C1=CC=C(C=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1","InChI":"InChI=1S/C20H21F3N4O/c21-20(22,23)15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-18-4-2-1-3-17(18)24-19(27)28/h1-8H,9-14H2,(H,24,28)","InChIKey":"CCIZQGRSEAHATK-UHFFFAOYSA-N","Average Mass":390.41,"Monoisotopic Mass":390.16675}
{"CAS":"131987-54-7","Substance Name":"Tazomeline","IUPAC Name":"5-[4-(Hexylsulfanyl)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine","Molecular Formula":"C14H23N3S2","SMILES":"CCCCCCSC1=NSN=C1C1=CCCN(C)C1","InChI":"InChI=1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3","InChIKey":"XUHMGFKQBWZWPO-UHFFFAOYSA-N","Average Mass":297.48,"Monoisotopic Mass":297.13334}
{"CAS":"802286-83-5","Substance Name":"Dibutylone","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-2-(dimethylamino)butan-1-one","Molecular Formula":"C13H17NO3","SMILES":"CCC(N(C)C)C(=O)C1=CC=C2OCOC2=C1","InChI":"InChI=1/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3","InChIKey":"USEBIPUIVPERGC-UHFFFAOYSA-N","Average Mass":235.283,"Monoisotopic Mass":235.12084}
{"CAS":"2004-39-9","Substance Name":"1-Heptacosanol","IUPAC Name":"Heptacosan-1-ol","Molecular Formula":"C27H56O","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3","InChIKey":"ULCZGKYHRYJXAU-UHFFFAOYSA-N","Average Mass":396.744,"Monoisotopic Mass":396.43312}
{"CAS":"27836-64-2","Substance Name":"Dodecyl D-glucopyranoside","IUPAC Name":"Dodecyl D-glucopyranoside","Molecular Formula":"C18H36O6","SMILES":"CCCCCCCCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18?/m1/s1","InChIKey":"PYIDGJJWBIBVIA-IHAUNJBESA-N","Average Mass":348.48,"Monoisotopic Mass":348.25119}
{"CAS":"1111084-78-6","Substance Name":"2-Chloro-3'-fluoro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol","Molecular Formula":"C13H9ClFNO3","SMILES":"O\\N=C\\C1=C(O)C(Cl)=C(C=C1)C1=CC(F)=C(O)C=C1","InChI":"InChI=1S/C13H9ClFNO3/c14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h1-6,17-19H/b16-6+","InChIKey":"LRRMQNGSYOUANY-OMCISZLKSA-N","Average Mass":281.67,"Monoisotopic Mass":281.0255}
{"CAS":"1311-10-0","Substance Name":"Strontium hydroxide","IUPAC Name":"Strontium hydroxide--water (1/2/8)","Molecular Formula":"H18O10Sr","SMILES":"O.O.O.O.O.O.O.O.[OH-].[OH-].[Sr++]","InChI":"InChI=1S/10H2O.Sr/h10*1H2;/q;;;;;;;;;;+2/p-2","InChIKey":"UJPWWRPNIRRCPJ-UHFFFAOYSA-L","Average Mass":265.75,"Monoisotopic Mass":265.99561}
{"CAS":"55837-20-2","Substance Name":"Halofuginone","IUPAC Name":"7-Bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one","Molecular Formula":"C16H17BrClN3O3","SMILES":"O[C@@H]1CCCN[C@H]1CC(=O)CN1C=NC2=CC(Br)=C(Cl)C=C2C1=O","InChI":"InChI=1/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/s2","InChIKey":"LVASCWIMLIKXLA-PVRQQBJHNA-N","Average Mass":414.68,"Monoisotopic Mass":413.01418}
{"CAS":"NOCAS_1045325","Substance Name":"Gummadiol","Molecular Formula":"C20H18O8","SMILES":"[H][C@]12[C@H](O)O[C@H](C3=CC=C4OCOC4=C3)[C@@]1(O)CO[C@@H]2C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C20H18O8/c21-19-16-17(10-1-3-12-14(5-10)26-8-24-12)23-7-20(16,22)18(28-19)11-2-4-13-15(6-11)27-9-25-13/h1-6,16-19,21-22H,7-9H2/t16-,17+,18+,19+,20+/m0/s1","InChIKey":"KCQXLVHWDSFFDF-OMQSBVIBSA-N","Average Mass":386.356,"Monoisotopic Mass":386.10017}
{"CAS":"494-97-3","Substance Name":"(-)-(S)-Nornicotine","IUPAC Name":"3-[(2S)-Pyrrolidin-2-yl]pyridine","Molecular Formula":"C9H12N2","SMILES":"C1CN[C@@H](C1)C1=CC=CN=C1","InChI":"InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1","InChIKey":"MYKUKUCHPMASKF-VIFPVBQESA-N","Average Mass":148.209,"Monoisotopic Mass":148.10005}
{"CAS":"6620-60-6","Substance Name":"Proglumide","IUPAC Name":"N~2~-Benzoyl-N,N-dipropyl-alpha-glutamine","Molecular Formula":"C18H26N2O4","SMILES":"CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC=CC=C1","InChI":"InChI=1/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)","InChIKey":"DGMKFQYCZXERLX-UHFFFAOYSA-N","Average Mass":334.416,"Monoisotopic Mass":334.18926}
{"CAS":"189-64-0","Substance Name":"Dibenzo[a,h]pyrene","IUPAC Name":"Dibenzo[c,pqr]tetraphene","Molecular Formula":"C24H14","SMILES":"C1=CC=C2C(=C1)C=C1C=CC3=C4C(C=CC2=C14)=CC1=CC=CC=C31","InChI":"InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H","InChIKey":"RXUSYFJGDZFVND-UHFFFAOYSA-N","Average Mass":302.376,"Monoisotopic Mass":302.10955}
{"CAS":"205440-11-5","Substance Name":"5-[(2R,3R)-4-{(2S,3S,5R,6R)-5-(3,5-Dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrobenzo[1,2-b:5,4-b']difuran-3-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol","IUPAC Name":"5-[(2R,3R)-4-{(2S,3S,5R,6R)-5-(3,5-Dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrobenzo[1,2-b:5,4-b']difuran-3-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-ben\nzofuran-3-yl]benzene-1,3-diol","Molecular Formula":"C56H42O11","SMILES":"OC1=CC=C(\\C=C\\C2=C3[C@@H]([C@H](OC3=CC3=C2[C@H]([C@@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=C3[C@H]([C@@H](OC3=CC=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1S/C56H42O11/c57-35-13-4-29(5-14-35)6-21-44-51-46(66-55(31-9-17-37(59)18-10-31)49(51)34-24-41(63)27-42(64)25-34)28-47-52(44)53(56(67-47)32-11-19-38(60)20-12-32)43-2-1-3-45-50(43)48(33-22-39(61)26-40(62)23-33)54(65-45)30-7-15-36(58)16-8-30/h1-28,48-49,53-64H/b21-6+/t48-,49-,53+,54+,55+,56-/m1/s1","InChIKey":"AZTITUGYPXKUCV-CGOOCLRTSA-N","Average Mass":890.941,"Monoisotopic Mass":890.27271}
{"CAS":"126643-37-6","Substance Name":"KT-5823","IUPAC Name":"Methyl (5S,6R,8R)-6-methoxy-5,14-dimethyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate","Molecular Formula":"C29H25N3O5","SMILES":"[H][C@]12C[C@](OC)(C(=O)OC)[C@](C)(O1)N1C3=CC=CC=C3C3=C4CN(C)C(=O)C4=C4C5=CC=CC=C5N2C4=C13","InChI":"InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1","InChIKey":"QTYMDECKVKSGSM-YMUMJAELSA-N","Average Mass":495.535,"Monoisotopic Mass":495.17942}
{"CAS":"981-15-7","Substance Name":"Ailanthone","IUPAC Name":"1beta,11alpha,12alpha-Trihydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione","Molecular Formula":"C20H24O7","SMILES":"[H][C@]12[C@@]3(O)OC[C@@]11[C@@]([H])(C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]24C)OC(=O)C[C@@]1([H])C(=C)[C@H]3O","InChI":"InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1","InChIKey":"WBBVXGHSWZIJST-RLQYZCPESA-N","Average Mass":376.405,"Monoisotopic Mass":376.1522}
{"CAS":"123122-55-4","Substance Name":"Candoxatril","IUPAC Name":"(1R,4s)-4-[(1-{(2S)-3-[(2,3-Dihydro-1H-inden-5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentane-1-carbonyl)amino]cyclohexane-1-carboxylic acid","Molecular Formula":"C29H41NO7","SMILES":"COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1","InChI":"InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1","InChIKey":"ZTWZVMIYIIVABD-OEMFJLHTSA-N","Average Mass":515.647,"Monoisotopic Mass":515.2883}
{"CAS":"6117-80-2","Substance Name":"(2Z)-2-Butene-1,4-diol","IUPAC Name":"(2Z)-But-2-ene-1,4-diol","Molecular Formula":"C4H8O2","SMILES":"OC\\C=C/CO","InChI":"InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-","InChIKey":"ORTVZLZNOYNASJ-UPHRSURJSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"849217-68-1","Substance Name":"Cabozantinib","IUPAC Name":"N~1~-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]phenyl}-N'~1~-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide","Molecular Formula":"C28H24FN3O5","SMILES":"COC1=CC2=NC=CC(OC3=CC=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3)=C2C=C1OC","InChI":"InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)","InChIKey":"ONIQOQHATWINJY-UHFFFAOYSA-N","Average Mass":501.514,"Monoisotopic Mass":501.17}
{"CAS":"108614-26-2","Substance Name":"1-(4-Ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo(2.2.2)octane","IUPAC Name":"1-(4-Ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane","Molecular Formula":"C16H18O3","SMILES":"CCCC12COC(OC1)(OC2)C1=CC=C(C=C1)C#C","InChI":"InChI=1S/C16H18O3/c1-3-9-15-10-17-16(18-11-15,19-12-15)14-7-5-13(4-2)6-8-14/h2,5-8H,3,9-12H2,1H3","InChIKey":"HFUCNMPQEAYQDJ-UHFFFAOYSA-N","Average Mass":258.317,"Monoisotopic Mass":258.12559}
{"CAS":"207740-23-6","Substance Name":"4-(Cyclopropylmethoxy)-3,5-dimethoxybenzeneethanamine","IUPAC Name":"2-[4-(Cyclopropylmethoxy)-3,5-dimethoxyphenyl]ethan-1-amine","Molecular Formula":"C14H21NO3","SMILES":"COC1=CC(CCN)=CC(OC)=C1OCC1CC1","InChI":"InChI=1S/C14H21NO3/c1-16-12-7-11(5-6-15)8-13(17-2)14(12)18-9-10-3-4-10/h7-8,10H,3-6,9,15H2,1-2H3","InChIKey":"LNTBHKZMYJTHTH-UHFFFAOYSA-N","Average Mass":251.326,"Monoisotopic Mass":251.15214}
{"CAS":"76-73-3","Substance Name":"Secobarbital","IUPAC Name":"5-(Pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C12H18N2O3","SMILES":"CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)","InChIKey":"KQPKPCNLIDLUMF-UHFFFAOYSA-N","Average Mass":238.287,"Monoisotopic Mass":238.13174}
{"CAS":"117-02-2","Substance Name":"Rubiadin","IUPAC Name":"1,3-Dihydroxy-2-methylanthracene-9,10-dione","Molecular Formula":"C15H10O4","SMILES":"CC1=C(O)C=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O","InChI":"InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3","InChIKey":"IRZTUXPRIUZXMP-UHFFFAOYSA-N","Average Mass":254.241,"Monoisotopic Mass":254.05791}
{"CAS":"NOCAS_1045740","Substance Name":"Antiamoebin I","Molecular Formula":"C82H127N17O20","SMILES":"[H]N([H])C(=O)CC[C@H](N([H])C(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)N([H])C(=O)C(C)(C)N([H])C(=O)[C@H](CC(C)C)N([H])C(=O)CN([H])C(=O)[C@@](C)(CC)N([H])C(=O)C(C)(C)N([H])C(=O)C(C)(C)N([H])C(=O)C(C)(C)N([H])C(=O)[C@H](CC1=CC=CC=C1)N([H])C(C)=O)C(=O)N([H])C(C)(CC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N([H])C(C)(C)C(=O)N1CCC[C@H]1C(=O)N([H])[C@H](CO)CC1=CC=CC=C1","InChI":"InChI=1S/C82H127N17O20/c1-20-81(18,96-70(115)78(12,13)94-69(114)77(10,11)93-67(112)75(6,7)90-63(108)55(85-47(5)101)39-49-31-26-23-27-32-49)71(116)84-42-60(105)87-54(37-46(3)4)62(107)89-76(8,9)68(113)95-80(16,17)73(118)98-43-51(102)40-57(98)65(110)88-53(34-35-59(83)104)61(106)92-82(19,21-2)74(119)99-44-52(103)41-58(99)66(111)91-79(14,15)72(117)97-36-28-33-56(97)64(109)86-50(45-100)38-48-29-24-22-25-30-48/h22-27,29-32,46,50-58,100,102-103H,20-21,28,33-45H2,1-19H3,(H2,83,104)(H,84,116)(H,85,101)(H,86,109)(H,87,105)(H,88,110)(H,89,107)(H,90,108)(H,91,111)(H,92,106)(H,93,112)(H,94,114)(H,95,113)(H,96,115)/t50-,51+,52+,53-,54-,55-,56-,57-,58-,81+,82+/m0/s1","InChIKey":"LGSGBGFDMUQNNJ-VRRPPZCSSA-N","Average Mass":1671.017,"Monoisotopic Mass":1669.94433}
{"CAS":"13860-38-3","Substance Name":"N1-Methylpseudouridine","IUPAC Name":"(1S)-1,4-Anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol","Molecular Formula":"C10H14N2O6","SMILES":"CN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O","InChI":"InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1","InChIKey":"UVBYMVOUBXYSFV-XUTVFYLZSA-N","Average Mass":258.23,"Monoisotopic Mass":258.08519}
{"CAS":"3608-67-1","Substance Name":"Enpiperate","IUPAC Name":"1-Methylpiperidin-4-yl hydroxy(diphenyl)acetate","Molecular Formula":"C20H23NO3","SMILES":"CN1CCC(CC1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H23NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3","InChIKey":"UGYPGJCVNPPUPE-UHFFFAOYSA-N","Average Mass":325.408,"Monoisotopic Mass":325.16779}
{"CAS":"15345-89-8","Substance Name":"Desmethoxyyangonin","IUPAC Name":"4-Methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one","Molecular Formula":"C14H12O3","SMILES":"COC1=CC(=O)OC(\\C=C\\C2=CC=CC=C2)=C1","InChI":"InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+","InChIKey":"DKKJNZYHGRUXBS-BQYQJAHWSA-N","Average Mass":228.247,"Monoisotopic Mass":228.07864}
{"CAS":"80-69-3","Substance Name":"Tartronic acid","IUPAC Name":"Hydroxypropanedioic acid","Molecular Formula":"C3H4O5","SMILES":"OC(C(O)=O)C(O)=O","InChI":"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)","InChIKey":"ROBFUDYVXSDBQM-UHFFFAOYSA-N","Average Mass":120.06,"Monoisotopic Mass":120.00587}
{"CAS":"470-68-8","Substance Name":"alpha-Eucaine","IUPAC Name":"Methyl 4-(benzoyloxy)-1,2,2,6,6-pentamethylpiperidine-4-carboxylate","Molecular Formula":"C19H27NO4","SMILES":"COC(=O)C1(CC(C)(C)N(C)C(C)(C)C1)OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3","InChIKey":"MJMZACWQGQGLBI-UHFFFAOYSA-N","Average Mass":333.428,"Monoisotopic Mass":333.19401}
{"CAS":"465-99-6","Substance Name":"(3beta,4alpha)-3,23-Dihydroxyolean-12-en-28-oic acid","Molecular Formula":"C30H48O4","SMILES":"[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O","InChI":"InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1","InChIKey":"PGOYMURMZNDHNS-MYPRUECHSA-N","Average Mass":472.71,"Monoisotopic Mass":472.35526}
{"CAS":"98-89-5","Substance Name":"Cyclohexanecarboxylic acid","IUPAC Name":"Cyclohexanecarboxylic acid","Molecular Formula":"C7H12O2","SMILES":"OC(=O)C1CCCCC1","InChI":"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)","InChIKey":"NZNMSOFKMUBTKW-UHFFFAOYSA-N","Average Mass":128.171,"Monoisotopic Mass":128.08373}
{"CAS":"787-93-9","Substance Name":"Ameltolide","IUPAC Name":"4-Amino-N-(2,6-dimethylphenyl)benzamide","Molecular Formula":"C15H16N2O","SMILES":"CC1=CC=CC(C)=C1NC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)","InChIKey":"HZIWGOAXOBPQGY-UHFFFAOYSA-N","Average Mass":240.306,"Monoisotopic Mass":240.12626}
{"CAS":"615-94-1","Substance Name":"2,5-Dihydroxy-1,4-benzoquinone","IUPAC Name":"2,5-Dihydroxycyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C6H4O4","SMILES":"OC1=CC(=O)C(O)=CC1=O","InChI":"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H","InChIKey":"QFSYADJLNBHAKO-UHFFFAOYSA-N","Average Mass":140.094,"Monoisotopic Mass":140.01096}
{"CAS":"62-74-8","Substance Name":"Sodium fluoroacetate","IUPAC Name":"Sodium fluoroacetate","Molecular Formula":"C2H2FNaO2","SMILES":"[Na+].[O-]C(=O)CF","InChI":"InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1","InChIKey":"JGFYQVQAXANWJU-UHFFFAOYSA-M","Average Mass":100.024,"Monoisotopic Mass":99.99365}
{"CAS":"15532-75-9","Substance Name":"TFMPP","IUPAC Name":"1-[3-(Trifluoromethyl)phenyl]piperazine","Molecular Formula":"C11H13F3N2","SMILES":"FC(F)(F)C1=CC(=CC=C1)N1CCNCC1","InChI":"InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2","InChIKey":"KKIMDKMETPPURN-UHFFFAOYSA-N","Average Mass":230.234,"Monoisotopic Mass":230.10308}
{"CAS":"305-01-1","Substance Name":"Esculetin","IUPAC Name":"6,7-Dihydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C9H6O4","SMILES":"OC1=C(O)C=C2C=CC(=O)OC2=C1","InChI":"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","InChIKey":"ILEDWLMCKZNDJK-UHFFFAOYSA-N","Average Mass":178.143,"Monoisotopic Mass":178.02661}
{"CAS":"560-21-4","Substance Name":"Pentane, 2,3,3-trimethyl-","IUPAC Name":"2,3,3-Trimethylpentane","Molecular Formula":"C8H18","SMILES":"CCC(C)(C)C(C)C","InChI":"InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3","InChIKey":"OKVWYBALHQFVFP-UHFFFAOYSA-N","Average Mass":114.232,"Monoisotopic Mass":114.14085}
{"CAS":"104-14-3","Substance Name":"Octopamine","IUPAC Name":"4-(2-Amino-1-hydroxyethyl)phenol","Molecular Formula":"C8H11NO2","SMILES":"NCC(O)C1=CC=C(O)C=C1","InChI":"InChI=1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2","InChIKey":"QHGUCRYDKWKLMG-UHFFFAOYSA-N","Average Mass":153.181,"Monoisotopic Mass":153.07898}
{"CAS":"698387-09-6","Substance Name":"Neratinib","IUPAC Name":"(2E)-N-(4-{3-Chloro-4-[(pyridin-2-yl)methoxy]anilino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide","Molecular Formula":"C30H29ClN6O3","SMILES":"CCOC1=C(NC(=O)\\C=C\\CN(C)C)C=C2C(NC3=CC(Cl)=C(OCC4=CC=CC=N4)C=C3)=C(C=NC2=C1)C#N","InChI":"InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+","InChIKey":"JWNPDZNEKVCWMY-VQHVLOKHSA-N","Average Mass":557.05,"Monoisotopic Mass":556.19897}
{"CAS":"NOCAS_1028588","Substance Name":"5-Bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide","Molecular Formula":"C17H27BrN4O2","SMILES":"CCN1CCN(C)CC(C1)NC(=O)C1=C(OC)C=C(NC)C(Br)=C1","InChI":"InChI=1/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)","InChIKey":"DALSFUWTAOKVTF-UHFFFAOYNA-N","Average Mass":399.333,"Monoisotopic Mass":398.13174}
{"CAS":"18181-80-1","Substance Name":"Bromopropylate","IUPAC Name":"Propan-2-yl bis(4-bromophenyl)(hydroxy)acetate","Molecular Formula":"C17H16Br2O3","SMILES":"CC(C)OC(=O)C(O)(C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3","InChIKey":"FOANIXZHAMJWOI-UHFFFAOYSA-N","Average Mass":428.12,"Monoisotopic Mass":425.94662}
{"CAS":"509-15-9","Substance Name":"Gelsemine","IUPAC Name":"(3'S)-3-Ethenyl-1-methyl-2,3,3a,7,8,8a-hexahydro-1H,5H-spiro[3,8,5-(ethane[1,1,2]triyl)oxepino[4,5-b]pyrrole-4,3'-indol]-2'-ol","Molecular Formula":"C20H22N2O2","SMILES":"[H]C12CC3([H])OCC1C1([H])N(C)CC2(C=C)C1([H])[C@@]31C(O)=NC2=CC=CC=C12","InChI":"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17?,19?,20-/m0/s1","InChIKey":"NFYYATWFXNPTRM-VUMTWQQNSA-N","Average Mass":322.408,"Monoisotopic Mass":322.16813}
{"CAS":"119-53-9","Substance Name":"Benzoin","IUPAC Name":"2-Hydroxy-1,2-diphenylethan-1-one","Molecular Formula":"C14H12O2","SMILES":"OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H","InChIKey":"ISAOCJYIOMOJEB-UHFFFAOYSA-N","Average Mass":212.248,"Monoisotopic Mass":212.08373}
{"CAS":"1807913-16-1","Substance Name":"N-(2,4-Dimethylphenyl)-2,2,2-trifluoro-N'-[(E)-(3-methoxyphenyl)methylene]acetohydrazide","Molecular Formula":"C18H17F3N2O2","SMILES":"COC1=CC(\\C=N\\N(C(=O)C(F)(F)F)C2=C(C)C=C(C)C=C2)=CC=C1","InChI":"InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+","InChIKey":"HYMZAYGFKNNHDN-SSDVNMTOSA-N","Average Mass":350.341,"Monoisotopic Mass":350.12421}
{"CAS":"505-20-4","Substance Name":"1,2-Dithiane","Molecular Formula":"C4H8S2","SMILES":"C1CCSSC1","InChI":"InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2","InChIKey":"CXWGKAYMVASWDQ-UHFFFAOYSA-N","Average Mass":120.23,"Monoisotopic Mass":120.00674}
{"CAS":"11103-72-3","Substance Name":"Ruthenium red","IUPAC Name":"Ruthenium(3+) ruthenium(4+) chloride oxide--ammonia (2/1/6/2/14)","Molecular Formula":"Cl6H42N14O2Ru3","SMILES":"N.N.N.N.N.N.N.N.N.N.N.N.N.N.[O--].[O--].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru+3].[Ru+3].[Ru+4]","InChI":"InChI=1S/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/q;;;;;;;;;;;;;;;;;;;;2*-2;2*+3;+4/p-6","InChIKey":"GOOXRYWLNNXLFL-UHFFFAOYSA-H","Average Mass":786.34,"Monoisotopic Mass":785.88766}
{"CAS":"7440-44-0","Substance Name":"Carbon","IUPAC Name":"Carbon","Molecular Formula":"C","SMILES":"[C]","InChI":"InChI=1S/C","InChIKey":"OKTJSMMVPCPJKN-UHFFFAOYSA-N","Average Mass":12.011,"Monoisotopic Mass":12}
{"CAS":"36133-73-0","Substance Name":"Hexamethyl tungsten","Molecular Formula":"C6H18W","SMILES":"C[W](C)(C)(C)(C)C","InChI":"InChI=1S/6CH3.W/h6*1H3;","InChIKey":"XWAZCLPCQDERBK-UHFFFAOYSA-N","Average Mass":274.05,"Monoisotopic Mass":274.09178}
{"CAS":"108-93-0","Substance Name":"Cyclohexanol","IUPAC Name":"Cyclohexanol","Molecular Formula":"C6H12O","SMILES":"OC1CCCCC1","InChI":"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","InChIKey":"HPXRVTGHNJAIIH-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"12134-02-0","Substance Name":"Cobalt phosphide (Co2P)"}
{"CAS":"593-98-6","Substance Name":"1-Chloro-1-fluoro-1-bromomethane","IUPAC Name":"Bromo(chloro)fluoromethane","Molecular Formula":"CHBrClF","SMILES":"FC(Cl)Br","InChI":"InChI=1/CHBrClF/c2-1(3)4/h1H","InChIKey":"YNKZSBSRKWVMEZ-UHFFFAOYSA-N","Average Mass":147.37,"Monoisotopic Mass":145.89342}
{"CAS":"4873-65-8","Substance Name":"16alpha-Hydroxydehydroepiandrosterone 3-sulfate","Molecular Formula":"C19H28O6S","SMILES":"[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O","InChI":"InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1","InChIKey":"ALBNSVAJDFJRKQ-DNKQKWOHSA-N","Average Mass":384.49,"Monoisotopic Mass":384.16066}
{"CAS":"1715016-76-4","Substance Name":"MMB-FUBINACA","IUPAC Name":"Methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}valinate","Molecular Formula":"C21H22FN3O3","SMILES":"COC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C","InChI":"InChI=1/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)","InChIKey":"FRFFLYJQPCIIQB-UHFFFAOYSA-N","Average Mass":383.423,"Monoisotopic Mass":383.16452}
{"CAS":"31127-82-9","Substance Name":"Iodoxamic Acid","IUPAC Name":"3,3'-[(1,16-Dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)bis(azanediyl)]bis(2,4,6-triiodobenzoic acid)","Molecular Formula":"C26H26I6N2O10","SMILES":"OC(=O)C1=C(I)C(NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C(I)C=C1I","InChI":"InChI=1S/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)","InChIKey":"WWVAPFRKZMUPHZ-UHFFFAOYSA-N","Average Mass":1287.925,"Monoisotopic Mass":1287.58557}
{"CAS":"67292-68-6","Substance Name":"5-Methoxy-N,N,2-trimethyl-1H-indole-3-ethanamine","IUPAC Name":"2-(5-Methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C14H20N2O","SMILES":"COC1=CC2=C(NC(C)=C2CCN(C)C)C=C1","InChI":"InChI=1S/C14H20N2O/c1-10-12(7-8-16(2)3)13-9-11(17-4)5-6-14(13)15-10/h5-6,9,15H,7-8H2,1-4H3","InChIKey":"ACEHBQPPDDGCGZ-UHFFFAOYSA-N","Average Mass":232.327,"Monoisotopic Mass":232.15756}
{"CAS":"23062-06-8","Substance Name":"4,16-Androstadien-3beta-ol","Molecular Formula":"C19H28O","SMILES":"[H][C@@]12CC=C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,14-17,20H,4-8,10-11H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"NYVFCEPOUVGTNP-DYKIIFRCSA-N","Average Mass":272.432,"Monoisotopic Mass":272.21402}
{"CAS":"38232-03-0","Substance Name":"Tritriacontanoic acid","IUPAC Name":"Tritriacontanoic acid","Molecular Formula":"C33H66O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35)","InChIKey":"HQRWEDFDJHDPJC-UHFFFAOYSA-N","Average Mass":494.889,"Monoisotopic Mass":494.50628}
{"CAS":"77191-36-7","Substance Name":"Nefiracetam","IUPAC Name":"N-(2,6-Dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide","Molecular Formula":"C14H18N2O2","SMILES":"CC1=CC=CC(C)=C1NC(=O)CN1CCCC1=O","InChI":"InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)","InChIKey":"NGHTXZCKLWZPGK-UHFFFAOYSA-N","Average Mass":246.31,"Monoisotopic Mass":246.13683}
{"CAS":"15162-90-0","Substance Name":"Nitrogen bromide","IUPAC Name":"N,N-Dibromohypobromous amide","Molecular Formula":"Br3N","SMILES":"BrN(Br)Br","InChI":"InChI=1S/Br3N/c1-4(2)3","InChIKey":"UQQALTRHPDPRQC-UHFFFAOYSA-N","Average Mass":253.719,"Monoisotopic Mass":250.75809}
{"CAS":"22199-08-2","Substance Name":"Sulfadiazine silver","IUPAC Name":"Silver(1+) (2Z)-2-[(4-aminobenzene-1-sulfonyl)imino]-2H-pyrimidin-1-ide","Molecular Formula":"C10H9AgN4O2S","SMILES":"[Ag+].NC1=CC=C(C=C1)S(=O)(=O)\\N=C1\\[N-]C=CC=N1","InChI":"InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1","InChIKey":"UEJSSZHHYBHCEL-UHFFFAOYSA-N","Average Mass":357.14,"Monoisotopic Mass":355.94971}
{"CAS":"13863-88-2","Substance Name":"Silver azide","IUPAC Name":"Silver(1+) azide","Molecular Formula":"AgN3","SMILES":"[Ag]N=[N+]=[N-]","InChI":"InChI=1S/Ag.N3/c;1-3-2/q+1;-1","InChIKey":"QBFXQJXHEPIJKW-UHFFFAOYSA-N","Average Mass":149.889,"Monoisotopic Mass":148.91431}
{"CAS":"2276-90-6","Substance Name":"Iothalamic acid","IUPAC Name":"3-Acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid","Molecular Formula":"C11H9I3N2O4","SMILES":"CNC(=O)C1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I","InChI":"InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)","InChIKey":"UXIGWFXRQKWHHA-UHFFFAOYSA-N","Average Mass":613.916,"Monoisotopic Mass":613.76964}
{"CAS":"NOCAS_1045667","Substance Name":"Nitrosonium octafluoroxenate(VI)","Molecular Formula":"F8N2O2Xe","SMILES":"N#[O+].N#[O+].F[Xe--](F)(F)(F)(F)(F)(F)F","InChI":"InChI=1S/F8Xe.2NO/c1-9(2,3,4,5,6,7)8;2*1-2/q-2;2*+1","InChIKey":"UZLZIYXSQHCOGO-UHFFFAOYSA-N","Average Mass":343.292,"Monoisotopic Mass":343.88736}
{"CAS":"NOCAS_1027026","Substance Name":"Azanylidyneoxidanium","Molecular Formula":"NO","SMILES":"N#[O+]","InChI":"InChI=1S/NO/c1-2/q+1","InChIKey":"KEJOCWOXCDWNID-UHFFFAOYSA-N","Average Mass":30.005,"Monoisotopic Mass":29.99744}
{"CAS":"162808-62-0","Substance Name":"Caspofungin","IUPAC Name":"N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-Aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,\n8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide","Molecular Formula":"C52H88N10O15","SMILES":"CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN","InChI":"InChI=1/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/s2","InChIKey":"JYIKNQVWKBUSNH-UYCSMRNJNA-N","Average Mass":1093.331,"Monoisotopic Mass":1092.64306}
{"CAS":"26566-61-0","Substance Name":"Galactose","IUPAC Name":"D-Galactose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O","InChI":"InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/s2","InChIKey":"GZCGUPFRVQAUEE-KCDKBNATSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"13455-12-4","Substance Name":"Platinum bromide (PtBr2)","IUPAC Name":"Platinum(2+) dibromide","Molecular Formula":"Br2Pt","SMILES":"Br[Pt]Br","InChI":"InChI=1S/2BrH.Pt/h2*1H;/q;;+2/p-2","InChIKey":"KGRJUMGAEQQVFK-UHFFFAOYSA-L","Average Mass":354.892,"Monoisotopic Mass":352.80147}
{"CAS":"63451-35-4","Substance Name":"Trisodium 3-hydroxy-4-((2-hydroxy-4-sulphonato-1-naphthyl)azo)naphthalene-2,7-disulphonate","IUPAC Name":"Trisodium 3-hydroxy-4-[(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate","Molecular Formula":"C20H11N2Na3O11S3","SMILES":"[Na+].[Na+].[Na+].OC1=C(N=NC2=C3C=CC(=CC3=CC(=C2O)S([O-])(=O)=O)S([O-])(=O)=O)C2=CC=CC=C2C(=C1)S([O-])(=O)=O","InChI":"InChI=1S/C20H14N2O11S3.3Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3","InChIKey":"AUIINJJXRXMPGT-UHFFFAOYSA-K","Average Mass":620.46,"Monoisotopic Mass":619.92181}
{"CAS":"114460-08-1","Substance Name":"4-(8-Methyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline","IUPAC Name":"4-(8-Methyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline","Molecular Formula":"C17H17N3O2","SMILES":"CC1CC2=CC3=C(OCO3)C=C2C(=NN1)C1=CC=C(N)C=C1","InChI":"InChI=1/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3","InChIKey":"AQTITSBNGSVQNZ-UHFFFAOYSA-N","Average Mass":295.342,"Monoisotopic Mass":295.13208}
{"CAS":"NOCAS_1045493","Substance Name":"3-O-Methylfunicone","Molecular Formula":"C20H20O8","SMILES":"COC(=O)C1=C(C(=O)C2=COC(\\C=C\\C)=C(OC)C2=O)C(OC)=CC(OC)=C1","InChI":"InChI=1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+","InChIKey":"WGLRJONCGNNMKL-VOTSOKGWSA-N","Average Mass":388.372,"Monoisotopic Mass":388.11582}
{"CAS":"22150-76-1","Substance Name":"Biopterin","IUPAC Name":"2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]pteridin-4(8H)-one","Molecular Formula":"C9H11N5O3","SMILES":"C[C@H](O)[C@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1","InChI":"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1","InChIKey":"LHQIJBMDNUYRAM-DZSWIPIPSA-N","Average Mass":237.219,"Monoisotopic Mass":237.08619}
{"CAS":"124478-60-0","Substance Name":"Aglepristone","IUPAC Name":"(1R,3aS,3bS,10R,11aS)-10-[4-(Dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[(1Z)-prop-1-en-1-yl]-1,2,3,3a,3b,4,5,8,9,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C29H37NO2","SMILES":"[H][C@@]12CC[C@@](O)(\\C=C/C)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3/b15-5-/t24-,25+,26-,28-,29-/m0/s1","InChIKey":"RTCKAOKDXNYXEH-FWSJOHTJSA-N","Average Mass":431.62,"Monoisotopic Mass":431.28243}
{"CAS":"592-27-8","Substance Name":"2-Methylheptane","IUPAC Name":"2-Methylheptane","Molecular Formula":"C8H18","SMILES":"CCCCCC(C)C","InChI":"InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3","InChIKey":"JVSWJIKNEAIKJW-UHFFFAOYSA-N","Average Mass":114.232,"Monoisotopic Mass":114.14085}
{"CAS":"853-34-9","Substance Name":"Kebuzone","IUPAC Name":"4-(3-Oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione","Molecular Formula":"C19H18N2O3","SMILES":"CC(=O)CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3","InChIKey":"LGYTZKPVOAIUKX-UHFFFAOYSA-N","Average Mass":322.364,"Monoisotopic Mass":322.13174}
{"CAS":"1142-70-7","Substance Name":"Butallylonal","IUPAC Name":"5-(2-Bromoprop-2-en-1-yl)-5-(butan-2-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C11H15BrN2O3","SMILES":"CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)","InChIKey":"FWZMBTIUIQUJFF-UHFFFAOYSA-N","Average Mass":303.156,"Monoisotopic Mass":302.02661}
{"CAS":"56-55-3","Substance Name":"Benz(a)anthracene","IUPAC Name":"Tetraphene","Molecular Formula":"C18H12","SMILES":"C1=CC2=C(C=C1)C=C1C(C=CC3=C1C=CC=C3)=C2","InChI":"InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H","InChIKey":"DXBHBZVCASKNBY-UHFFFAOYSA-N","Average Mass":228.294,"Monoisotopic Mass":228.0939}
{"CAS":"78649-41-9","Substance Name":"Iomeprol","IUPAC Name":"N~1~,N~3~-Bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(methyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide","Molecular Formula":"C17H22I3N3O8","SMILES":"CN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I","InChI":"InChI=1/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)","InChIKey":"NJKDOADNQSYQEV-UHFFFAOYSA-N","Average Mass":777.089,"Monoisotopic Mass":776.8541}
{"CAS":"1013427-48-9","Substance Name":"(3R)-3-[2-(4-Methyl-1-piperazinyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1(2H)-one","Molecular Formula":"C24H27N3O2","SMILES":"CN1CCN(CC1)C(=O)C[C@H]1N(C(=O)C2=CC3=C(CCC3)C=C12)C1=CC=CC=C1","InChI":"InChI=1S/C24H27N3O2/c1-25-10-12-26(13-11-25)23(28)16-22-20-14-17-6-5-7-18(17)15-21(20)24(29)27(22)19-8-3-2-4-9-19/h2-4,8-9,14-15,22H,5-7,10-13,16H2,1H3/t22-/m1/s1","InChIKey":"MBGOHVUPIPFVMM-JOCHJYFZSA-N","Average Mass":389.499,"Monoisotopic Mass":389.21033}
{"CAS":"96-88-8","Substance Name":"Mepivacaine","IUPAC Name":"N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide","Molecular Formula":"C15H22N2O","SMILES":"CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C","InChI":"InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)","InChIKey":"INWLQCZOYSRPNW-UHFFFAOYSA-N","Average Mass":246.354,"Monoisotopic Mass":246.17321}
{"CAS":"NOCAS_1029797","Substance Name":"6,6,9-Trimethyl-3-pentyl-1H-benzo[c]chromene-1,4(6H)-dione","Molecular Formula":"C21H24O3","SMILES":"CCCCCC1=CC(=O)C2=C(OC(C)(C)C3=C2C=C(C)C=C3)C1=O","InChI":"InChI=1S/C21H24O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9-12H,5-8H2,1-4H3","InChIKey":"UFDYTRQMIXJHTH-UHFFFAOYSA-N","Average Mass":324.42,"Monoisotopic Mass":324.17255}
{"CAS":"101-84-8","Substance Name":"Diphenyl oxide","IUPAC Name":"1,1'-Oxydibenzene","Molecular Formula":"C12H10O","SMILES":"O(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H","InChIKey":"USIUVYZYUHIAEV-UHFFFAOYSA-N","Average Mass":170.211,"Monoisotopic Mass":170.07316}
{"CAS":"118414-82-7","Substance Name":"MK 886","IUPAC Name":"3-[3-(tert-Butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid","Molecular Formula":"C27H34ClNO2S","SMILES":"CC(C)C1=CC=C2N(CC3=CC=C(Cl)C=C3)C(CC(C)(C)C(O)=O)=C(SC(C)(C)C)C2=C1","InChI":"InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)","InChIKey":"QAOAOVKBIIKRNL-UHFFFAOYSA-N","Average Mass":472.08,"Monoisotopic Mass":471.19988}
{"CAS":"62510-56-9","Substance Name":"Picilorex","IUPAC Name":"3-(4-Chlorophenyl)-5-cyclopropyl-2-methylpyrrolidine","Molecular Formula":"C14H18ClN","SMILES":"CC1NC(CC1C1=CC=C(Cl)C=C1)C1CC1","InChI":"InChI=1/C14H18ClN/c1-9-13(8-14(16-9)11-2-3-11)10-4-6-12(15)7-5-10/h4-7,9,11,13-14,16H,2-3,8H2,1H3","InChIKey":"PZJBWSQQDMRZHY-UHFFFAOYSA-N","Average Mass":235.76,"Monoisotopic Mass":235.11278}
{"CAS":"1608-26-0","Substance Name":"Phosphorous triamide, hexamethyl-","IUPAC Name":"N,N,N',N',N'',N''-Hexamethylphosphorous triamide","Molecular Formula":"C6H18N3P","SMILES":"CN(C)P(N(C)C)N(C)C","InChI":"InChI=1S/C6H18N3P/c1-7(2)10(8(3)4)9(5)6/h1-6H3","InChIKey":"XVDBWWRIXBMVJV-UHFFFAOYSA-N","Average Mass":163.205,"Monoisotopic Mass":163.12384}
{"CAS":"5593-20-4","Substance Name":"Betamethasone dipropionate","IUPAC Name":"9-Fluoro-11-hydroxy-16-methyl-3,20-dioxo-11beta,16beta-pregna-1,4-diene-17,21-diyl dipropanoate","Molecular Formula":"C28H37FO7","SMILES":"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","InChI":"InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1","InChIKey":"CIWBQSYVNNPZIQ-XYWKZLDCSA-N","Average Mass":504.595,"Monoisotopic Mass":504.25233}
{"CAS":"630-56-8","Substance Name":"17-((1-Oxohexyl)oxy)pregn-4-ene-3,20-dione","IUPAC Name":"3,20-Dioxopregn-4-en-17-yl hexanoate","Molecular Formula":"C27H40O4","SMILES":"CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1","InChIKey":"DOMWKUIIPQCAJU-LJHIYBGHSA-N","Average Mass":428.613,"Monoisotopic Mass":428.29266}
{"CAS":"22500-92-1","Substance Name":"2,4-Hexadienoic acid","IUPAC Name":"Hexa-2,4-dienoic acid","Molecular Formula":"C6H8O2","SMILES":"CC=CC=CC(O)=O","InChI":"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)","InChIKey":"WSWCOQWTEOXDQX-UHFFFAOYSA-N","Average Mass":112.128,"Monoisotopic Mass":112.05243}
{"CAS":"57664-96-7","Substance Name":"Noroxycodone","IUPAC Name":"14-Hydroxy-3-methoxy-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C17H19NO4","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O","InChI":"InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1","InChIKey":"RIKMCJUNPCRFMW-ISWURRPUSA-N","Average Mass":301.342,"Monoisotopic Mass":301.13141}
{"CAS":"998-30-1","Substance Name":"Triethoxysilane","IUPAC Name":"Triethoxysilane","Molecular Formula":"C6H16O3Si","SMILES":"CCO[SiH](OCC)OCC","InChI":"InChI=1S/C6H16O3Si/c1-4-7-10(8-5-2)9-6-3/h10H,4-6H2,1-3H3","InChIKey":"QQQSFSZALRVCSZ-UHFFFAOYSA-N","Average Mass":164.276,"Monoisotopic Mass":164.08687}
{"CAS":"98725-78-1","Substance Name":"Fibronectin"}
{"CAS":"4553-89-3","Substance Name":"Chocolate Brown HT","IUPAC Name":"Disodium 4,4'-{[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis[(E)-diazene-2,1-diyl]}di(naphthalene-1-sulfonate)","Molecular Formula":"C27H18N4Na2O9S2","SMILES":"[Na+].[Na+].OCC1=C(O)C(\\N=N\\C2=C3C=CC=CC3=C(C=C2)S([O-])(=O)=O)=C(O)C(=C1)\\N=N\\C1=C2C=CC=CC2=C(C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21;;/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b30-28+,31-29+;;","InChIKey":"BIRIBMFCDVVRKL-DBHLKOEUSA-L","Average Mass":652.56,"Monoisotopic Mass":652.03106}
{"CAS":"27848-84-6","Substance Name":"Nicergoline","IUPAC Name":"(10-Methoxy-1,6-dimethylergolin-8beta-yl)methyl 5-bromopyridine-3-carboxylate","Molecular Formula":"C24H26BrN3O3","SMILES":"CO[C@]12C[C@@H](COC(=O)C3=CC(Br)=CN=C3)CN(C)[C@@H]1CC1=CN(C)C3=CC=CC2=C13","InChI":"InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1","InChIKey":"YSEXMKHXIOCEJA-FVFQAYNVSA-N","Average Mass":484.394,"Monoisotopic Mass":483.11575}
{"CAS":"1165-22-6","Substance Name":"Thiofentanyl","IUPAC Name":"N-Phenyl-N-{1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}propanamide","Molecular Formula":"C20H26N2OS","SMILES":"CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3","InChIKey":"YMRFZDHYDKZXPA-UHFFFAOYSA-N","Average Mass":342.5,"Monoisotopic Mass":342.17658}
{"CAS":"129260-79-3","Substance Name":"Loteprednol","IUPAC Name":"Chloromethyl 11beta,17alpha-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate","Molecular Formula":"C21H27ClO5","SMILES":"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)OCCl","InChI":"InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1","InChIKey":"YPZVAYHNBBHPTO-MXRBDKCISA-N","Average Mass":394.89,"Monoisotopic Mass":394.1547}
{"CAS":"NOCAS_860715","Substance Name":"Methyl 2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate","IUPAC Name":"Methyl 2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxy\nlate","Molecular Formula":"C42H53NO15","SMILES":"CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(C(O)=CC=C4)C(=O)C3=C2O)C1C(=O)OC","InChI":"InChI=1/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3","InChIKey":"USZYSDMBJDPRIF-UHFFFAOYSA-N","Average Mass":811.878,"Monoisotopic Mass":811.34152}
{"CAS":"6419-19-8","Substance Name":"Aminotrimethylene phosphonic acid","IUPAC Name":"[Nitrilotris(methylene)]tris(phosphonic acid)","Molecular Formula":"C3H12NO9P3","SMILES":"OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O","InChI":"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)","InChIKey":"YDONNITUKPKTIG-UHFFFAOYSA-N","Average Mass":299.048,"Monoisotopic Mass":298.97249}
{"CAS":"50909-89-2","Substance Name":"Progesterone 3-(O-carboxymethyl)oxime","IUPAC Name":"{[(20-Oxopregn-4-en-3-ylidene)amino]oxy}acetic acid","Molecular Formula":"C23H33NO4","SMILES":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=NOCC(O)=O","InChI":"InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/t17-,18+,19-,20-,22-,23+/m0/s1","InChIKey":"PPELYUTTZHLIAZ-CSPZMSETSA-N","Average Mass":387.52,"Monoisotopic Mass":387.24096}
{"CAS":"189059-71-0","Substance Name":"Lapaquistat","IUPAC Name":"(1-{[(3R)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}piperidin-4-yl)acetic acid","Molecular Formula":"C31H39ClN2O8","SMILES":"COC1=CC=CC(C2O[C@H](CC(=O)N3CCC(CC(O)=O)CC3)C(=O)N(CC(C)(C)CO)C3=C2C=C(Cl)C=C3)=C1OC","InChI":"InChI=1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28?/m1/s1","InChIKey":"HDGUKVZPMPJBFK-RXVAYIKUSA-N","Average Mass":603.11,"Monoisotopic Mass":602.23949}
{"CAS":"42024-98-6","Substance Name":"Mazaticol","IUPAC Name":"6,6,9-Trimethyl-9-azabicyclo[3.3.1]nonan-3-yl hydroxydi(thiophen-2-yl)acetate","Molecular Formula":"C21H27NO3S2","SMILES":"CN1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1","InChI":"InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3","InChIKey":"AMHPTVWBZSYFSS-UHFFFAOYSA-N","Average Mass":405.57,"Monoisotopic Mass":405.14324}
{"CAS":"83-86-3","Substance Name":"myo-Inositol hexakisphosphate","IUPAC Name":"(1R,2S,3r,4R,5S,6s)-Cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]","Molecular Formula":"C6H18O24P6","SMILES":"OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O","InChI":"InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-","InChIKey":"IMQLKJBTEOYOSI-GPIVLXJGSA-N","Average Mass":660.029,"Monoisotopic Mass":659.86137}
{"CAS":"98570-53-7","Substance Name":"Benzo[1,2,3-bc:4,5,6-b'c']dicoronene","IUPAC Name":"Benzo[1,2,3-bc:4,5,6-b'c']dicoronene","Molecular Formula":"C48H20","SMILES":"C1=CC2=C3C4=C5C(=CC=C14)C=C1C4=CC6=C7C8=C(C=CC9=C8C8=C(C=C9)C=CC9=C8C7=C4C(=C9)C4=CC7=CC=C(C=C2)C3=C7C5=C14)C=C6","InChI":"InChI=1S/C48H20/c1-5-23-9-13-27-17-31-33-19-29-15-11-25-7-3-22-4-8-26-12-16-30-20-34(46(33)48-43(29)39(25)36(22)40(26)44(30)48)32-18-28-14-10-24-6-2-21(1)35-37(23)41(27)47(45(31)32)42(28)38(24)35/h1-20H","InChIKey":"QOPWDVCEMZLGPK-UHFFFAOYSA-N","Average Mass":596.688,"Monoisotopic Mass":596.1565}
{"CAS":"3055-95-6","Substance Name":"3,6,9,12,15-Pentaoxaheptacosan-1-ol","IUPAC Name":"3,6,9,12,15-Pentaoxaheptacosan-1-ol","Molecular Formula":"C22H46O6","SMILES":"CCCCCCCCCCCCOCCOCCOCCOCCOCCO","InChI":"InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3","InChIKey":"LAPRIVJANDLWOK-UHFFFAOYSA-N","Average Mass":406.604,"Monoisotopic Mass":406.32944}
{"CAS":"598-62-9","Substance Name":"Manganese(II) carbonate","IUPAC Name":"Manganese(2+) carbonate","Molecular Formula":"CMnO3","SMILES":"[Mn++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Mn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"XMWCXZJXESXBBY-UHFFFAOYSA-L","Average Mass":114.946,"Monoisotopic Mass":114.92279}
{"CAS":"476-70-0","Substance Name":"4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-","IUPAC Name":"(6aS)-1,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol","Molecular Formula":"C19H21NO4","SMILES":"COC1=CC2=C(C[C@@H]3N(C)CCC4=CC(O)=C(OC)C2=C34)C=C1O","InChI":"InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1","InChIKey":"LZJRNLRASBVRRX-ZDUSSCGKSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"NOCAS_1336683","Substance Name":"N-(3'-Fluoropropyl-)-3beta-(4'-chlorophenyl)-2beta-(3'-phenylisoxazol-5'-yl)nortropane","Molecular Formula":"C25H26ClFN2O","SMILES":"FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C1=CC=C(Cl)C=C1)C1=CC(=NO1)C1=CC=CC=C1","InChI":"InChI=1/C25H26ClFN2O/c26-19-9-7-17(8-10-19)21-15-20-11-12-23(29(20)14-4-13-27)25(21)24-16-22(28-30-24)18-5-2-1-3-6-18/h1-3,5-10,16,20-21,23,25H,4,11-15H2/t20-,21+,23+,25-/s2","InChIKey":"PEFGYCYPBHWUJP-OWSTUIAKNA-N","Average Mass":424.94,"Monoisotopic Mass":424.17177}
{"CAS":"2564-35-4","Substance Name":"2′-Deoxyguanosine 5′-triphosphate","IUPAC Name":"2'-Deoxyguanosine 5'-(tetrahydrogen triphosphate)","Molecular Formula":"C10H16N5O13P3","SMILES":"NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1","InChI":"InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1","InChIKey":"HAAZLUGHYHWQIW-KVQBGUIXSA-N","Average Mass":507.181,"Monoisotopic Mass":506.99575}
{"CAS":"20559-55-1","Substance Name":"Oxibendazole","IUPAC Name":"Methyl (5-propoxy-1H-benzimidazol-2-yl)carbamate","Molecular Formula":"C12H15N3O3","SMILES":"CCCOC1=CC2=C(NC(NC(=O)OC)=N2)C=C1","InChI":"InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)","InChIKey":"RAOCRURYZCVHMG-UHFFFAOYSA-N","Average Mass":249.27,"Monoisotopic Mass":249.11134}
{"CAS":"576-26-1","Substance Name":"2,6-Dimethylphenol","IUPAC Name":"2,6-Dimethylphenol","Molecular Formula":"C8H10O","SMILES":"CC1=CC=CC(C)=C1O","InChI":"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","InChIKey":"NXXYKOUNUYWIHA-UHFFFAOYSA-N","Average Mass":122.167,"Monoisotopic Mass":122.07317}
{"CAS":"1404-00-8","Substance Name":"Mitomycin"}
{"CAS":"128-21-2","Substance Name":"Epipregnanolone","IUPAC Name":"3beta-Hydroxy-5beta-pregnan-20-one","Molecular Formula":"C21H34O2","SMILES":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1","InChIKey":"AURFZBICLPNKBZ-GRWISUQFSA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"1302-88-1","Substance Name":"Cordierite"}
{"CAS":"4423-37-4","Substance Name":"Syringetin","IUPAC Name":"3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O8","SMILES":"COC1=CC(=CC(OC)=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3","InChIKey":"UZMAPBJVXOGOFT-UHFFFAOYSA-N","Average Mass":346.291,"Monoisotopic Mass":346.06887}
{"CAS":"90895-85-5","Substance Name":"Ronactolol","IUPAC Name":"N-(4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)-4-methoxybenzamide","Molecular Formula":"C20H26N2O4","SMILES":"COC1=CC=C(C=C1)C(=O)NC1=CC=C(OCC(O)CNC(C)C)C=C1","InChI":"InChI=1/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21,23H,12-13H2,1-3H3,(H,22,24)","InChIKey":"BPNZFFWEUGGXMC-UHFFFAOYSA-N","Average Mass":358.438,"Monoisotopic Mass":358.18926}
{"CAS":"7770-78-7","Substance Name":"(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one","IUPAC Name":"(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one","Molecular Formula":"C21H24O6","SMILES":"COC1=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC=C1O","InChI":"InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1","InChIKey":"NQWVSMVXKMHKTF-JKSUJKDBSA-N","Average Mass":372.417,"Monoisotopic Mass":372.15729}
{"CAS":"149494-37-1","Substance Name":"(R)-N-Isopropyl-3-(isopropylpropylamino)-5-chromancarboxamide","Molecular Formula":"C19H30N2O2","SMILES":"CCCN(C(C)C)[C@H]1COC2=C(C1)C(=CC=C2)C(=O)NC(C)C","InChI":"InChI=1S/C19H30N2O2/c1-6-10-21(14(4)5)15-11-17-16(19(22)20-13(2)3)8-7-9-18(17)23-12-15/h7-9,13-15H,6,10-12H2,1-5H3,(H,20,22)/t15-/m1/s1","InChIKey":"UEAKCKJAKUFIQP-OAHLLOKOSA-N","Average Mass":318.461,"Monoisotopic Mass":318.23073}
{"CAS":"21548-73-2","Substance Name":"Silver sulfide","IUPAC Name":"Disilver(1+) sulfide","Molecular Formula":"Ag2S","SMILES":"[S--].[Ag+].[Ag+]","InChI":"InChI=1S/2Ag.S/q2*+1;-2","InChIKey":"XUARKZBEFFVFRG-UHFFFAOYSA-N","Average Mass":247.8,"Monoisotopic Mass":245.78225}
{"CAS":"98819-76-2","Substance Name":"Esreboxetine","IUPAC Name":"(2S)-2-[(S)-(2-Ethoxyphenoxy)(phenyl)methyl]morpholine","Molecular Formula":"C19H23NO3","SMILES":"[H][C@](OC1=C(OCC)C=CC=C1)(C1=CC=CC=C1)[C@]1([H])CNCCO1","InChI":"InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1","InChIKey":"CBQGYUDMJHNJBX-OALUTQOASA-N","Average Mass":313.397,"Monoisotopic Mass":313.16779}
{"CAS":"61-19-8","Substance Name":"Adenosine 5'-phosphate","IUPAC Name":"5'-Adenylic acid","Molecular Formula":"C10H14N5O7P","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","InChIKey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","Average Mass":347.224,"Monoisotopic Mass":347.06309}
{"CAS":"3184-35-8","Substance Name":"alpha-Ketoadipic acid","IUPAC Name":"2-Oxohexanedioic acid","Molecular Formula":"C6H8O5","SMILES":"OC(=O)CCCC(=O)C(O)=O","InChI":"InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)","InChIKey":"FGSBNBBHOZHUBO-UHFFFAOYSA-N","Average Mass":160.125,"Monoisotopic Mass":160.03717}
{"CAS":"119486-07-6","Substance Name":"N,alpha-Diethylbenzeneethanamine","IUPAC Name":"N-Ethyl-1-phenylbutan-2-amine","Molecular Formula":"C12H19N","SMILES":"CCNC(CC)CC1=CC=CC=C1","InChI":"InChI=1/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3","InChIKey":"KHWYSUBVXWWBRB-UHFFFAOYSA-N","Average Mass":177.291,"Monoisotopic Mass":177.15175}
{"CAS":"5152-30-7","Substance Name":"Dimethyltubocurarine","IUPAC Name":"6,6',7',12'-Tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium","Molecular Formula":"C40H48N2O6","SMILES":"COC1=CC=C2C[C@@H]3C4=C(CC[N+]3(C)C)C=C(OC)C(OC)=C4OC3=CC=C(C[C@H]4C5=C(CC[N+]4(C)C)C=C(OC)C(OC1=C2)=C5)C=C3","InChI":"InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1","InChIKey":"JFXBEKISTKFVAB-AJQTZOPKSA-N","Average Mass":652.831,"Monoisotopic Mass":652.35014}
{"CAS":"51022-77-6","Substance Name":"Etazolate","IUPAC Name":"Ethyl 1-ethyl-4-[2-(propan-2-ylidene)hydrazinyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate","Molecular Formula":"C14H19N5O2","SMILES":"CCOC(=O)C1=CN=C2N(CC)N=CC2=C1NN=C(C)C","InChI":"InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)","InChIKey":"OPQRBXUBWHDHPQ-UHFFFAOYSA-N","Average Mass":289.339,"Monoisotopic Mass":289.15388}
{"CAS":"210580-75-9","Substance Name":"1-[(2R)-2-Aminopropyl]-1H-indazol-6-ol","Molecular Formula":"C10H13N3O","SMILES":"C[C@H](N)CN1N=CC2=C1C=C(O)C=C2","InChI":"InChI=1S/C10H13N3O/c1-7(11)6-13-10-4-9(14)3-2-8(10)5-12-13/h2-5,7,14H,6,11H2,1H3/t7-/m0/s1","InChIKey":"WBYHTZYHAFNBKW-ZETCQYMHSA-N","Average Mass":191.234,"Monoisotopic Mass":191.10586}
{"CAS":"58691-88-6","Substance Name":"17-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione","IUPAC Name":"17-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione","Molecular Formula":"C21H28O3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C(C)=C[C@@]21[H]","InChI":"InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1","InChIKey":"KZUIYQJTUIACIG-YBZCJVABSA-N","Average Mass":328.452,"Monoisotopic Mass":328.20385}
{"CAS":"503-74-2","Substance Name":"Isovaleric acid","IUPAC Name":"3-Methylbutanoic acid","Molecular Formula":"C5H10O2","SMILES":"CC(C)CC(O)=O","InChI":"InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)","InChIKey":"GWYFCOCPABKNJV-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"58416-00-5","Substance Name":"Protiofate","IUPAC Name":"Dipropyl 3,4-dihydroxythiophene-2,5-dicarboxylate","Molecular Formula":"C12H16O6S","SMILES":"CCCOC(=O)C1=C(O)C(O)=C(S1)C(=O)OCCC","InChI":"InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3","InChIKey":"GUFHWUFYAOUKTI-UHFFFAOYSA-N","Average Mass":288.31,"Monoisotopic Mass":288.06676}
{"CAS":"112-07-2","Substance Name":"2-Butoxyethyl acetate","IUPAC Name":"2-Butoxyethyl acetate","Molecular Formula":"C8H16O3","SMILES":"CCCCOCCOC(C)=O","InChI":"InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3","InChIKey":"NQBXSWAWVZHKBZ-UHFFFAOYSA-N","Average Mass":160.213,"Monoisotopic Mass":160.10994}
{"CAS":"2115-91-5","Substance Name":"Dendrobine","IUPAC Name":"7alpha,9alpha-Dendroban-12-one","Molecular Formula":"C16H25NO2","SMILES":"[H][C@@]12CC[C@@]3([H])[C@@]4([H])[C@H](C(C)C)[C@]([H])(OC4=O)[C@@]([H])(N(C)C1)[C@@]23C","InChI":"InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13+,14-,16+/m1/s1","InChIKey":"RYAHJFGVOCZDEI-HJRIULOKSA-N","Average Mass":263.381,"Monoisotopic Mass":263.18853}
{"CAS":"76568-02-0","Substance Name":"Flosequinan","IUPAC Name":"7-Fluoro-3-(methanesulfinyl)-1-methylquinolin-4(1H)-one","Molecular Formula":"C11H10FNO2S","SMILES":"CN1C=C(C(=O)C2=C1C=C(F)C=C2)S(C)=O","InChI":"InChI=1S/C11H10FNO2S/c1-13-6-10(16(2)15)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3","InChIKey":"UYGONJYYUKVHDD-UHFFFAOYSA-N","Average Mass":239.26,"Monoisotopic Mass":239.04163}
{"CAS":"1257416-65-1","Substance Name":"Germicidin D","Molecular Formula":"C9H12O3","SMILES":"CC(C)C1=CC(O)=C(C)C(=O)O1","InChI":"InChI=1S/C9H12O3/c1-5(2)8-4-7(10)6(3)9(11)12-8/h4-5,10H,1-3H3","InChIKey":"SRGRIOXSONGZCM-UHFFFAOYSA-N","Average Mass":168.192,"Monoisotopic Mass":168.07864}
{"CAS":"3237-44-3","Substance Name":"2-Isopropylmalic acid","IUPAC Name":"2-Hydroxy-2-(propan-2-yl)butanedioic acid","Molecular Formula":"C7H12O5","SMILES":"CC(C)C(O)(CC(O)=O)C(O)=O","InChI":"InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)","InChIKey":"BITYXLXUCSKTJS-UHFFFAOYSA-N","Average Mass":176.168,"Monoisotopic Mass":176.06847}
{"CAS":"108-77-0","Substance Name":"2,4,6-Trichloro-s-triazine","IUPAC Name":"2,4,6-Trichloro-1,3,5-triazine","Molecular Formula":"C3Cl3N3","SMILES":"ClC1=NC(Cl)=NC(Cl)=N1","InChI":"InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1","InChIKey":"MGNCLNQXLYJVJD-UHFFFAOYSA-N","Average Mass":184.4,"Monoisotopic Mass":182.91578}
{"CAS":"2347-72-0","Substance Name":"Disodium 6-hydroxy-5-((3-sulphonatophenyl)azo)naphthalene-2-sulphonate","IUPAC Name":"Disodium 6-hydroxy-5-[(E)-(3-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate","Molecular Formula":"C16H10N2Na2O7S2","SMILES":"[Na+].[Na+].OC1=C(\\N=N\\C2=CC(=CC=C2)S([O-])(=O)=O)C2=C(C=C1)C=C(C=C2)S([O-])(=O)=O","InChI":"InChI=1S/C16H12N2O7S2.2Na/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;","InChIKey":"CECHAJXICNIUQL-QIKYXUGXSA-L","Average Mass":452.36,"Monoisotopic Mass":451.97248}
{"CAS":"NOCAS_1336457","Substance Name":"Triphosphono phosphate","Molecular Formula":"H6O13P4","SMILES":"OP(O)(=O)OP(=O)(OP(O)(O)=O)OP(O)(O)=O","InChI":"InChI=1S/H6O13P4/c1-14(2,3)11-17(10,12-15(4,5)6)13-16(7,8)9/h(H2,1,2,3)(H2,4,5,6)(H2,7,8,9)","InChIKey":"GAEXZRLVNIQLRF-UHFFFAOYSA-N","Average Mass":337.93,"Monoisotopic Mass":337.87589}
{"CAS":"61380-40-3","Substance Name":"Lofentanil","IUPAC Name":"Methyl (3S,4R)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate","Molecular Formula":"C25H32N2O3","SMILES":"CCC(=O)N(C1=CC=CC=C1)[C@@]1(CCN(CCC2=CC=CC=C2)C[C@@H]1C)C(=O)OC","InChI":"InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1","InChIKey":"IMYHGORQCPYVBZ-NBGIEHNGSA-N","Average Mass":408.542,"Monoisotopic Mass":408.24129}
{"CAS":"59198-18-4","Substance Name":"Racemic Imafen","Molecular Formula":"C11H13N3","SMILES":"C1CN2C(CNC2=N1)C1=CC=CC=C1","InChI":"InChI=1/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)","InChIKey":"VVLJQSJNPKNTAT-UHFFFAOYSA-N","Average Mass":187.246,"Monoisotopic Mass":187.11095}
{"CAS":"784138-08-5","Substance Name":"[1-(Cyclohexylmethyl)-7-methoxy-1H-indol-3-yl](3,4-dimethyl-1-piperazinyl)-methanone","Molecular Formula":"C23H33N3O2","SMILES":"COC1=C2N(CC3CCCCC3)C=C(C(=O)N3CCN(C)C(C)C3)C2=CC=C1","InChI":"InChI=1/C23H33N3O2/c1-17-14-25(13-12-24(17)2)23(27)20-16-26(15-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-3/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3","InChIKey":"ONXJNAIZJKLJGA-UHFFFAOYNA-N","Average Mass":383.536,"Monoisotopic Mass":383.25728}
{"CAS":"10058-23-8","Substance Name":"Potassium peroxymonosulfate","IUPAC Name":"Potassium (hydroperoxysulfonyl)oxidanide","Molecular Formula":"HKO5S","SMILES":"[K+].OOS([O-])(=O)=O","InChI":"InChI=1S/K.H2O5S/c;1-5-6(2,3)4/h;1H,(H,2,3,4)/q+1;/p-1","InChIKey":"OKBMCNHOEMXPTM-UHFFFAOYSA-M","Average Mass":152.16,"Monoisotopic Mass":151.91818}
{"CAS":"120138-50-3","Substance Name":"Quinupristin","IUPAC Name":"N-[(6R,9S,10R,13S,15aS,18R,22S,24aR)-18-({[(3S)-1-Azabicyclo[2.2.2]octan-3-yl]sulfanyl}methyl)-22-{[4-(dimethylamino)phenyl]methyl}-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahy\ndro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide","Molecular Formula":"C53H67N9O10S","SMILES":"[H][C@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@H](CC1=CC=C(C=C1)N(C)C)N(C)C2=O)C1=CC=CC=C1","InChI":"InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38-,39+,40+,43-,44+,45+/m1/s1","InChIKey":"WTHRRGMBUAHGNI-KNIYECGFSA-N","Average Mass":1022.23,"Monoisotopic Mass":1021.47316}
{"CAS":"27071-67-6","Substance Name":"Bilirubin monoglucuronide","Molecular Formula":"C39H46N4O13","SMILES":"O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O.CC1=C(C=C)\\C(NC1=O)=C\\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\\C=C2/NC(=O)C(C=C)=C2C)N1","InChI":"InChI=1S/C33H36N4O6.C6H10O7/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41);1-4,6-9,12H,(H,10,11)/b26-13-,27-14-;/t;1-,2-,3+,4-,6+/m.0/s1","InChIKey":"CJPIXXCDNJGPIS-XKKBYQSNSA-N","Average Mass":778.812,"Monoisotopic Mass":778.30614}
{"CAS":"25680-68-6","Substance Name":"3alpha-Hydroxy-4-pregnen-20-one","IUPAC Name":"3alpha-Hydroxypregn-4-en-20-one","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1","InChIKey":"QWVWXRKHAXWWSV-QYYVTAPASA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"74772-77-3","Substance Name":"Ciglitizone","IUPAC Name":"5-({4-[(1-Methylcyclohexyl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione","Molecular Formula":"C18H23NO3S","SMILES":"CC1(COC2=CC=C(CC3SC(=O)NC3=O)C=C2)CCCCC1","InChI":"InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)","InChIKey":"YZFWTZACSRHJQD-UHFFFAOYSA-N","Average Mass":333.45,"Monoisotopic Mass":333.13986}
{"CAS":"80-07-9","Substance Name":"4,4'-Dichlorodiphenyl sulfone","IUPAC Name":"1,1'-Sulfonylbis(4-chlorobenzene)","Molecular Formula":"C12H8Cl2O2S","SMILES":"ClC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H","InChIKey":"GPAPPPVRLPGFEQ-UHFFFAOYSA-N","Average Mass":287.15,"Monoisotopic Mass":285.96221}
{"CAS":"608137-32-2","Substance Name":"Lisdexamfetamine","IUPAC Name":"N-[(2S)-1-Phenylpropan-2-yl]-L-lysinamide","Molecular Formula":"C15H25N3O","SMILES":"C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN","InChI":"InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1","InChIKey":"VOBHXZCDAVEXEY-JSGCOSHPSA-N","Average Mass":263.385,"Monoisotopic Mass":263.19976}
{"CAS":"3268-87-9","Substance Name":"Octachlorodibenzo-p-dioxin","IUPAC Name":"Octachlorooxanthrene","Molecular Formula":"C12Cl8O2","SMILES":"ClC1=C(Cl)C2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl","InChI":"InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10","InChIKey":"FOIBFBMSLDGNHL-UHFFFAOYSA-N","Average Mass":459.73,"Monoisotopic Mass":455.74065}
{"CAS":"940-69-2","Substance Name":"DL-Lipoamide","IUPAC Name":"5-(1,2-Dithiolan-3-yl)pentanamide","Molecular Formula":"C8H15NOS2","SMILES":"NC(=O)CCCCC1CCSS1","InChI":"InChI=1/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)","InChIKey":"FCCDDURTIIUXBY-UHFFFAOYSA-N","Average Mass":205.33,"Monoisotopic Mass":205.05951}
{"CAS":"NOCAS_1337230","Substance Name":"N-Ethenyl-5-(methylideneamino)-1-pentanamine","Molecular Formula":"C8H16N2","SMILES":"C=CNCCCCCN=C","InChI":"InChI=1S/C8H16N2/c1-3-10-8-6-4-5-7-9-2/h3,10H,1-2,4-8H2","InChIKey":"XYPNWBWUKQAGHL-UHFFFAOYSA-N","Average Mass":140.23,"Monoisotopic Mass":140.13135}
{"CAS":"51264-14-3","Substance Name":"4'-(9-Acridinylamino)methanesulfon-m-anisidide","IUPAC Name":"N-{4-[(Acridin-9-yl)amino]-3-methoxyphenyl}methanesulfonamide","Molecular Formula":"C21H19N3O3S","SMILES":"COC1=CC(NS(C)(=O)=O)=CC=C1NC1=C2C=CC=CC2=NC2=CC=CC=C12","InChI":"InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)","InChIKey":"XCPGHVQEEXUHNC-UHFFFAOYSA-N","Average Mass":393.46,"Monoisotopic Mass":393.11471}
{"CAS":"134-49-6","Substance Name":"Phenmetrazine","IUPAC Name":"3-Methyl-2-phenylmorpholine","Molecular Formula":"C11H15NO","SMILES":"CC1NCCOC1C1=CC=CC=C1","InChI":"InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3","InChIKey":"OOBHFESNSZDWIU-UHFFFAOYSA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"67102-87-8","Substance Name":"Pentomone","IUPAC Name":"(5aR,6aS,12aR,13aS)-4,8-Dimethoxy-6,6-dimethyl-6,6a,12,12a,13a,14-hexahydro-5aH,13H-[1]benzopyrano[3,2-b]xanthen-13-one","Molecular Formula":"C24H26O5","SMILES":"[H][C@@]12CC3=CC=CC(OC)=C3O[C@]1([H])C(C)(C)[C@]1([H])OC3=C(OC)C=CC=C3C[C@]1([H])C2=O","InChI":"InChI=1/C24H26O5/c1-24(2)22-15(11-13-7-5-9-17(26-3)20(13)28-22)19(25)16-12-14-8-6-10-18(27-4)21(14)29-23(16)24/h5-10,15-16,22-23H,11-12H2,1-4H3/t15-,16+,22-,23+","InChIKey":"MTJTVTZUEKVNTG-YJEDKTMANA-N","Average Mass":394.467,"Monoisotopic Mass":394.17802}
{"CAS":"67-07-2","Substance Name":"Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-","IUPAC Name":"N-Methyl-N-(N-phosphonocarbamimidoyl)glycine","Molecular Formula":"C4H10N3O5P","SMILES":"CN(CC(O)=O)C(=N)NP(O)(O)=O","InChI":"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)","InChIKey":"DRBBFCLWYRJSJZ-UHFFFAOYSA-N","Average Mass":211.114,"Monoisotopic Mass":211.03581}
{"CAS":"484-71-9","Substance Name":"bornesitol","IUPAC Name":"(1R,2R,4S,5R)-6-Methoxycyclohexane-1,2,3,4,5-pentol","Molecular Formula":"C7H14O6","SMILES":"COC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m1/s1","InChIKey":"DSCFFEYYQKSRSV-DQUUFWEPSA-N","Average Mass":194.183,"Monoisotopic Mass":194.07904}
{"CAS":"525-66-6","Substance Name":"Propranolol","IUPAC Name":"1-[(Naphthalen-1-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C16H21NO2","SMILES":"CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3","InChIKey":"AQHHHDLHHXJYJD-UHFFFAOYSA-N","Average Mass":259.349,"Monoisotopic Mass":259.15723}
{"CAS":"5687-07-0","Substance Name":"Octahydro-1,5-diazocine","IUPAC Name":"1,5-Diazocane","Molecular Formula":"C6H14N2","SMILES":"C1CNCCCNC1","InChI":"InChI=1S/C6H14N2/c1-3-7-5-2-6-8-4-1/h7-8H,1-6H2","InChIKey":"HTSQWLLKIZBMEO-UHFFFAOYSA-N","Average Mass":114.192,"Monoisotopic Mass":114.1157}
{"CAS":"158966-92-8","Substance Name":"Montelukast","IUPAC Name":"{1-[({(1R)-1-{3-[(E)-2-(7-Chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid","Molecular Formula":"C35H36ClNO3S","SMILES":"CC(C)(O)C1=C(CC[C@@H](SCC2(CC(O)=O)CC2)C2=CC(\\C=C\\C3=NC4=C(C=CC(Cl)=C4)C=C3)=CC=C2)C=CC=C1","InChI":"InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1","InChIKey":"UCHDWCPVSPXUMX-TZIWLTJVSA-N","Average Mass":586.19,"Monoisotopic Mass":585.21044}
{"CAS":"211448-85-0","Substance Name":"Denufosol","Molecular Formula":"C18H27N5O21P4","SMILES":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O1","InChI":"InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8-,9+,10+,13+,14+,15+,16+/m0/s1","InChIKey":"FPNPSEMJLALQSA-MIYUEGBISA-N","Average Mass":773.323,"Monoisotopic Mass":773.0149}
{"CAS":"189883-16-7","Substance Name":"Callystatin A","Molecular Formula":"C29H44O4","SMILES":"CC[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)\\C=C(/C)\\C=C\\C[C@@H](C)\\C=C(\\CC)/C=C/[C@H]1CC=CC(=O)O1","InChI":"InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1","InChIKey":"QPJTWGLLJWBDQW-KMMMXHTBSA-N","Average Mass":456.667,"Monoisotopic Mass":456.32396}
{"CAS":"506-46-7","Substance Name":"Hexacosanoic acid","IUPAC Name":"Hexacosanoic acid","Molecular Formula":"C26H52O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)","InChIKey":"XMHIUKTWLZUKEX-UHFFFAOYSA-N","Average Mass":396.7,"Monoisotopic Mass":396.39673}
{"CAS":"1065-80-1","Substance Name":"Hexabenzo(a,d,g,j,m,p)coronene","IUPAC Name":"Trinaphtho[1,2,3,4-fgh:1',2',3',4'-pqr:1'',2'',3'',4''-za_1_b_1_]trinaphthylene","Molecular Formula":"C48H24","SMILES":"C1=CC=C2C(=C1)C1=C3C4=C2C2=CC=CC=C2C2=C4C4=C(C5=CC=CC=C25)C2=CC=CC=C2C2=C4C3=C(C3=CC=CC=C13)C1=CC=CC=C21","InChI":"InChI=1S/C48H24/c1-2-14-26-25(13-1)37-27-15-3-4-16-28(27)39-31-19-7-8-20-32(31)41-34-22-10-12-24-36(34)42-35-23-11-9-21-33(35)40-30-18-6-5-17-29(30)38(26)44-43(37)45(39)47(41)48(42)46(40)44/h1-24H","InChIKey":"XHJPOZDMDBETDO-UHFFFAOYSA-N","Average Mass":600.72,"Monoisotopic Mass":600.1878}
{"CAS":"1225-01-0","Substance Name":"5alpha-Estran-3alpha-ol-17-one","IUPAC Name":"3alpha-Hydroxy-5alpha-estran-17-one","Molecular Formula":"C18H28O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H]","InChI":"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1","InChIKey":"UOUIARGWRPHDBX-CQZDKXCPSA-N","Average Mass":276.42,"Monoisotopic Mass":276.20893}
{"CAS":"2668-66-8","Substance Name":"Medrysone","IUPAC Name":"11-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione","Molecular Formula":"C22H32O3","SMILES":"C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12","InChI":"InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1","InChIKey":"GZENKSODFLBBHQ-ILSZZQPISA-N","Average Mass":344.495,"Monoisotopic Mass":344.23514}
{"CAS":"616-38-6","Substance Name":"Dimethyl carbonate","IUPAC Name":"Dimethyl carbonate","Molecular Formula":"C3H6O3","SMILES":"COC(=O)OC","InChI":"InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3","InChIKey":"IEJIGPNLZYLLBP-UHFFFAOYSA-N","Average Mass":90.078,"Monoisotopic Mass":90.03169}
{"CAS":"125399-82-8","Substance Name":"6-Hydroxy-7-({[(1-hydroxy-2-sulfamoylethylidene)amino]oxy}carbonyl)-2-methyl-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-4-carboximidic acid","IUPAC Name":"(4aR,6S,7R,7aS)-4-Carbamoyl-6-hydroxy-2-methyl-7-(2-sulfamoylacetamido)-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid","Molecular Formula":"C13H20N4O7S","SMILES":"[H][C@@]12C[C@H](O)[C@@](NC(=O)CS(N)(=O)=O)(C(O)=O)[C@]1([H])CN(C)C=C2C(N)=O","InChI":"InChI=1S/C13H20N4O7S/c1-17-3-7(11(14)20)6-2-9(18)13(12(21)22,8(6)4-17)16-10(19)5-25(15,23)24/h3,6,8-9,18H,2,4-5H2,1H3,(H2,14,20)(H,16,19)(H,21,22)(H2,15,23,24)/t6-,8+,9-,13+/m0/s1","InChIKey":"VZRFZUPFQKSXPV-VPFIQFBESA-N","Average Mass":376.38,"Monoisotopic Mass":376.10527}
{"CAS":"56377-79-8","Substance Name":"Nosiheptide","Molecular Formula":"C51H43N13O12S6","SMILES":"C\\C=C1\\NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=CC(O)=C(N=C2C2=CSC(=N2)[C@@H]2CSC(=O)C3=C(C)C4=C(COC(=O)[C@@H](O)C[C@H](NC(=O)C5=CSC1=N5)C1=NC(=CS1)C(=O)N2)C=CCC4=N3)C1=NC(=CS1)C(=O)NC(=C)C(N)=O)[C@H](C)O","InChI":"InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-7,9,12-16,20,25,31,33,36,65-67H,3,8,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5+/t20-,25-,31-,33-,36-/m0/s1","InChIKey":"KNSARQLXLYNXIJ-HGMBZMMWSA-N","Average Mass":1222.34,"Monoisotopic Mass":1221.14784}
{"CAS":"115383-22-7","Substance Name":"Fullerene C70","Molecular Formula":"C70","SMILES":"C1=2C3=C4C5=C1C1=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%17=C%17C%21=C%22C(=C%15%17)C%13=C%11C%11=C%22C%13=C%15C%21=C%20C%17=C%15C%15=C%20C%13=C%11C%10=C%10C(=C4C(C4=C3C3=C%11C=2C2=C1C1=C6C(C%14=C%16C1=C%18C2=C%11C%19=C%17C3=C%154)=C8%12)=C%20%10)C9=C57","InChI":"InChI=1S/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64","InChIKey":"ATLMFJTZZPOKLC-UHFFFAOYSA-N","Average Mass":840.77,"Monoisotopic Mass":840}
{"CAS":"12426-10-7","Substance Name":"Zhemchuzhnikovite"}
{"CAS":"113-59-7","Substance Name":"Chlorprothixene","IUPAC Name":"(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine","Molecular Formula":"C18H18ClNS","SMILES":"CN(C)CC\\C=C1/C2=CC(Cl)=CC=C2SC2=C1C=CC=C2","InChI":"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-","InChIKey":"WSPOMRSOLSGNFJ-AUWJEWJLSA-N","Average Mass":315.86,"Monoisotopic Mass":315.08485}
{"CAS":"1493-13-6","Substance Name":"Trifluoromethanesulfonic acid","IUPAC Name":"Trifluoromethanesulfonic acid","Molecular Formula":"CHF3O3S","SMILES":"OS(=O)(=O)C(F)(F)F","InChI":"InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)","InChIKey":"ITMCEJHCFYSIIV-UHFFFAOYSA-N","Average Mass":150.07,"Monoisotopic Mass":149.95985}
{"CAS":"4846-91-7","Substance Name":"Fenoxazoline","IUPAC Name":"2-{[2-(Propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole","Molecular Formula":"C13H18N2O","SMILES":"CC(C)C1=CC=CC=C1OCC1=NCCN1","InChI":"InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)","InChIKey":"GFYSWQDCHLWRMQ-UHFFFAOYSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"59708-54-2","Substance Name":"N-Phenylpropylnorfentanyl","Molecular Formula":"C23H30N2O","SMILES":"CCC(=O)N(C1CCN(CCCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C23H30N2O/c1-2-23(26)25(21-13-7-4-8-14-21)22-15-18-24(19-16-22)17-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14,22H,2,9,12,15-19H2,1H3","InChIKey":"CKBFKWWOUYBCRH-UHFFFAOYSA-N","Average Mass":350.506,"Monoisotopic Mass":350.23581}
{"CAS":"138780-00-4","Substance Name":"(2E)-2-Buten-1-yl P-methylphosphonofluoridate","IUPAC Name":"(2E)-But-2-en-1-yl methylphosphonofluoridate","Molecular Formula":"C5H10FO2P","SMILES":"C\\C=C\\COP(C)(F)=O","InChI":"InChI=1/C5H10FO2P/c1-3-4-5-8-9(2,6)7/h3-4H,5H2,1-2H3/b4-3+","InChIKey":"CSVWTPQEXJLYLO-ONEGZZNKNA-N","Average Mass":152.105,"Monoisotopic Mass":152.04024}
{"CAS":"10060-10-3","Substance Name":"Cerium fluoride (CeF4)","IUPAC Name":"Cerium(4+) tetrafluoride","Molecular Formula":"CeF4","SMILES":"F[Ce](F)(F)F","InChI":"InChI=1S/Ce.4FH/h;4*1H/q+4;;;;/p-4","InChIKey":"SWURHZJFFJEBEE-UHFFFAOYSA-J","Average Mass":216.11,"Monoisotopic Mass":215.89905}
{"CAS":"325465-93-8","Substance Name":"(2R)-2-Hydroxy-3-(phosphonooxy)propyl (9Z)-9-octadecenoate sodium salt (1:1)","IUPAC Name":"Sodium (2R)-2-hydroxy-3-{[(9Z)-octadec-9-enoyl]oxy}propyl hydrogen phosphate","Molecular Formula":"C21H40NaO7P","SMILES":"[Na+].CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)([O-])=O","InChI":"InChI=1S/C21H41O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26);/q;+1/p-1/b10-9-;/t20-;/m1./s1","InChIKey":"XGRLSUFHELJJAB-JGSYTFBMSA-M","Average Mass":458.508,"Monoisotopic Mass":458.24093}
{"CAS":"88847-89-6","Substance Name":"8-Hydroxy-2'-deoxyguanosine","IUPAC Name":"2'-Deoxy-8-hydroxyguanosine","Molecular Formula":"C10H13N5O5","SMILES":"NC1=NC2=C(N=C(O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1","InChI":"InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1","InChIKey":"HCAJQHYUCKICQH-VPENINKCSA-N","Average Mass":283.244,"Monoisotopic Mass":283.09167}
{"CAS":"112885-41-3","Substance Name":"Mosapride","IUPAC Name":"4-Amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide","Molecular Formula":"C21H25ClFN3O3","SMILES":"CCOC1=C(C=C(Cl)C(N)=C1)C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1","InChI":"InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)","InChIKey":"YPELFRMCRYSPKZ-UHFFFAOYSA-N","Average Mass":421.9,"Monoisotopic Mass":421.15685}
{"CAS":"1185888-32-7","Substance Name":"Mdmb-chminaca","IUPAC Name":"Methyl N-[1-(cyclohexylmethyl)-1H-indazole-3-carbonyl]-3-methyl-L-valinate","Molecular Formula":"C22H31N3O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=NN(CC2CCCCC2)C2=C1C=CC=C2)C(C)(C)C","InChI":"InChI=1S/C22H31N3O3/c1-22(2,3)19(21(27)28-4)23-20(26)18-16-12-8-9-13-17(16)25(24-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3,(H,23,26)/t19-/m1/s1","InChIKey":"DGQMLBSSRFFINY-LJQANCHMSA-N","Average Mass":385.508,"Monoisotopic Mass":385.23654}
{"CAS":"136236-51-6","Substance Name":"Rasagiline","IUPAC Name":"(1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine","Molecular Formula":"C12H13N","SMILES":"C#CCN[C@@H]1CCC2=CC=CC=C12","InChI":"InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1","InChIKey":"RUOKEQAAGRXIBM-GFCCVEGCSA-N","Average Mass":171.243,"Monoisotopic Mass":171.1048}
{"CAS":"22594-69-0","Substance Name":"Carbon monooxide--dichlororuthenium (3/1)","IUPAC Name":"Dichloridoruthenium--carbon monooxide (1/3)","Molecular Formula":"C6Cl4O6Ru2","SMILES":"[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].Cl[Ru]Cl.Cl[Ru]Cl","InChI":"InChI=1S/6CO.4ClH.2Ru/c6*1-2;;;;;;/h;;;;;;4*1H;;/q;;;;;;;;;;2*+2/p-4","InChIKey":"JYHHJVKGDCZCCL-UHFFFAOYSA-J","Average Mass":512,"Monoisotopic Mass":511.65359}
{"CAS":"117414-74-1","Substance Name":"Midafotel","IUPAC Name":"(2R)-4-[(2E)-3-Phosphonoprop-2-en-1-yl]piperazine-2-carboxylic acid","Molecular Formula":"C8H15N2O5P","SMILES":"OC(=O)[C@H]1CN(C\\C=C\\P(O)(O)=O)CCN1","InChI":"InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+/t7-/m1/s1","InChIKey":"VZXMZMJSGLFKQI-ABVWVHJUSA-N","Average Mass":250.191,"Monoisotopic Mass":250.07186}
{"CAS":"55-55-0","Substance Name":"Phenol, p-(methylamino)-, sulfate (2:1) (salt)","IUPAC Name":"Sulfuric acid--4-(methylamino)phenol (1/2)","Molecular Formula":"C14H20N2O6S","SMILES":"OS(O)(=O)=O.CNC1=CC=C(O)C=C1.CNC1=CC=C(O)C=C1","InChI":"InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)","InChIKey":"ZVNPWFOVUDMGRP-UHFFFAOYSA-N","Average Mass":344.38,"Monoisotopic Mass":344.10421}
{"CAS":"22131-79-9","Substance Name":"Alclofenac","IUPAC Name":"{3-Chloro-4-[(prop-2-en-1-yl)oxy]phenyl}acetic acid","Molecular Formula":"C11H11ClO3","SMILES":"OC(=O)CC1=CC=C(OCC=C)C(Cl)=C1","InChI":"InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)","InChIKey":"ARHWPKZXBHOEEE-UHFFFAOYSA-N","Average Mass":226.66,"Monoisotopic Mass":226.03967}
{"CAS":"1228-72-4","Substance Name":"17-Epiestriol","IUPAC Name":"Estra-1,3,5(10)-triene-3,16alpha,17alpha-triol","Molecular Formula":"C18H24O3","SMILES":"[H][C@@]12C[C@@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1","InChIKey":"PROQIPRRNZUXQM-PNVOZDDCSA-N","Average Mass":288.387,"Monoisotopic Mass":288.17255}
{"CAS":"26974-08-3","Substance Name":"1,2-Dioxetane-3,4-dione","IUPAC Name":"1,2-Dioxetane-3,4-dione","Molecular Formula":"C2O4","SMILES":"O=C1OOC1=O","InChI":"InChI=1S/C2O4/c3-1-2(4)6-5-1","InChIKey":"WYNZXNXFHYJUTE-UHFFFAOYSA-N","Average Mass":88.018,"Monoisotopic Mass":87.97966}
{"CAS":"594-27-4","Substance Name":"Tetramethyltin","IUPAC Name":"Tetramethylstannane","Molecular Formula":"C4H12Sn","SMILES":"C[Sn](C)(C)C","InChI":"InChI=1S/4CH3.Sn/h4*1H3;","InChIKey":"VXKWYPOMXBVZSJ-UHFFFAOYSA-N","Average Mass":178.85,"Monoisotopic Mass":179.9961}
{"CAS":"13862-07-2","Substance Name":"2-[2-(Diphenylmethyl)piperidin-1-yl]ethan-1-ol","IUPAC Name":"2-[2-(Diphenylmethyl)piperidin-1-yl]ethan-1-ol","Molecular Formula":"C20H25NO","SMILES":"OCCN1CCCCC1C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25NO/c22-16-15-21-14-8-7-13-19(21)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,22H,7-8,13-16H2","InChIKey":"UHZJPVXMMCFPNR-UHFFFAOYSA-N","Average Mass":295.426,"Monoisotopic Mass":295.19361}
{"CAS":"734-32-7","Substance Name":"19-Norandrostenedione","IUPAC Name":"Estr-4-ene-3,17-dione","Molecular Formula":"C18H24O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1","InChIKey":"JRIZOGLBRPZBLQ-QXUSFIETSA-N","Average Mass":272.388,"Monoisotopic Mass":272.17763}
{"CAS":"119610-26-3","Substance Name":"Aloracetam","IUPAC Name":"N-[2-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl]acetamide","Molecular Formula":"C11H16N2O2","SMILES":"CC(=O)NCCN1C(C)=CC(C=O)=C1C","InChI":"InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)","InChIKey":"ZUQSGZULKDDMEW-UHFFFAOYSA-N","Average Mass":208.261,"Monoisotopic Mass":208.12118}
{"CAS":"490-28-8","Substance Name":"2,4,5-Pyridinetricarboxylic acid","IUPAC Name":"Pyridine-2,4,5-tricarboxylic acid","Molecular Formula":"C8H5NO6","SMILES":"OC(=O)C1=NC=C(C(O)=O)C(=C1)C(O)=O","InChI":"InChI=1S/C8H5NO6/c10-6(11)3-1-5(8(14)15)9-2-4(3)7(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15)","InChIKey":"IFLXVSWHQQZRQI-UHFFFAOYSA-N","Average Mass":211.129,"Monoisotopic Mass":211.01169}
{"CAS":"50-28-2","Substance Name":"17beta-Estradiol","IUPAC Name":"Estra-1(10),2,4-triene-3,17beta-diol","Molecular Formula":"C18H24O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1","InChIKey":"VOXZDWNPVJITMN-ZBRFXRBCSA-N","Average Mass":272.388,"Monoisotopic Mass":272.17763}
{"CAS":"152-02-3","Substance Name":"Levallorphan","IUPAC Name":"17-(Prop-2-en-1-yl)morphinan-3-ol","Molecular Formula":"C19H25NO","SMILES":"OC1=CC2=C(C[C@@H]3[C@@H]4CCCC[C@]24CCN3CC=C)C=C1","InChI":"InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1","InChIKey":"OZYUPQUCAUTOBP-QXAKKESOSA-N","Average Mass":283.415,"Monoisotopic Mass":283.19361}
{"CAS":"58523-30-1","Substance Name":"Pseurotin A","IUPAC Name":"(5S,8S,9R)-8-Benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxyhex-3-en-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione","Molecular Formula":"C22H25NO8","SMILES":"CC\\C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19+,21+,22+/m0/s1","InChIKey":"SLYDIPAXCVVRNY-UOWMTANKSA-N","Average Mass":431.441,"Monoisotopic Mass":431.15802}
{"CAS":"1362509-93-0","Substance Name":"Idarucizumab"}
{"CAS":"6391-64-6","Substance Name":"Rodiasine","IUPAC Name":"Rodiasine","Molecular Formula":"C38H42N2O6","SMILES":"COC1=C2OC3=C4[C@H](CC5=CC(=C(OC)C=C5)C5=C(O)C=CC(C[C@H]6N(C)CCC(=C1)C6=C2)=C5)N(C)CCC4=CC(OC)=C3OC","InChI":"InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1","InChIKey":"HIQZXOFBXJICTD-IHLOFXLRSA-N","Average Mass":622.762,"Monoisotopic Mass":622.30429}
{"CAS":"134-09-8","Substance Name":"Menthyl anthranilate","IUPAC Name":"5-Methyl-2-(propan-2-yl)cyclohexyl 2-aminobenzoate","Molecular Formula":"C17H25NO2","SMILES":"CC(C)C1CCC(C)CC1OC(=O)C1=C(N)C=CC=C1","InChI":"InChI=1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3","InChIKey":"SOXAGEOHPCXXIO-UHFFFAOYSA-N","Average Mass":275.392,"Monoisotopic Mass":275.18853}
{"CAS":"67-95-8","Substance Name":"Quingestrone","IUPAC Name":"3-(Cyclopentyloxy)pregna-3,5-dien-20-one","Molecular Formula":"C26H38O2","SMILES":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)OC1CCCC1","InChI":"InChI=1S/C26H38O2/c1-17(27)22-10-11-23-21-9-8-18-16-20(28-19-6-4-5-7-19)12-14-25(18,2)24(21)13-15-26(22,23)3/h8,16,19,21-24H,4-7,9-15H2,1-3H3/t21-,22+,23-,24-,25-,26+/m0/s1","InChIKey":"XAVRSHOUEXATJE-FBQZJRKBSA-N","Average Mass":382.588,"Monoisotopic Mass":382.28718}
{"CAS":"165456-81-5","Substance Name":"Lamivudine mixture with Zidovudine"}
{"CAS":"18133-22-7","Substance Name":"Netropsin hydrochloride (1:2)","IUPAC Name":"N-{5-[(3-Amino-3-iminopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-pyrrole-2-carboxamide--hydrogen chloride (1/2)","Molecular Formula":"C18H28Cl2N10O3","SMILES":"Cl.Cl.CN1C=C(NC(=O)C2=CC(NC(=O)CNC(N)=N)=CN2C)C=C1C(=O)NCCC(N)=N","InChI":"InChI=1S/C18H26N10O3.2ClH/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22;;/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24);2*1H","InChIKey":"SDRHUASONSRLFR-UHFFFAOYSA-N","Average Mass":503.39,"Monoisotopic Mass":502.17229}
{"CAS":"12057-92-0","Substance Name":"Dimanganese heptaoxide","IUPAC Name":"Manganese(7+) oxide (2/7)","Molecular Formula":"Mn2O7","SMILES":"[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Mn+7].[Mn+7]","InChI":"InChI=1S/2Mn.7O/q2*+7;7*-2","InChIKey":"SMCHCTUXTOSOAU-UHFFFAOYSA-N","Average Mass":221.869,"Monoisotopic Mass":221.84049}
{"CAS":"12793-14-5","Substance Name":"Niobocene dichloride","Molecular Formula":"C10H10Cl2Nb","SMILES":"[Cl-].[Cl-].[Nb+4].[CH-]1C=CC=C1.[CH-]1C=CC=C1","InChI":"InChI=1S/2C5H5.2ClH.Nb/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2","InChIKey":"SHRNREHRVQCOQK-UHFFFAOYSA-L","Average Mass":294,"Monoisotopic Mass":292.92233}
{"CAS":"12252-12-9","Substance Name":"Ettringite"}
{"CAS":"119257-34-0","Substance Name":"Besipirdine","IUPAC Name":"N-Propyl-N-(pyridin-4-yl)-1H-indol-1-amine","Molecular Formula":"C16H17N3","SMILES":"CCCN(N1C=CC2=CC=CC=C12)C1=CC=NC=C1","InChI":"InChI=1S/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3","InChIKey":"OTPPJICEBWOCKD-UHFFFAOYSA-N","Average Mass":251.333,"Monoisotopic Mass":251.14225}
{"CAS":"23327-19-7","Substance Name":"4-Hydroxy-4-methylpentanoic acid","IUPAC Name":"4-Hydroxy-4-methylpentanoic acid","Molecular Formula":"C6H12O3","SMILES":"CC(C)(O)CCC(O)=O","InChI":"InChI=1S/C6H12O3/c1-6(2,9)4-3-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)","InChIKey":"PQJUMPXLDAZULJ-UHFFFAOYSA-N","Average Mass":132.159,"Monoisotopic Mass":132.07864}
{"CAS":"66-97-7","Substance Name":"Psoralen","IUPAC Name":"7H-Furo[3,2-g][1]benzopyran-7-one","Molecular Formula":"C11H6O3","SMILES":"O=C1OC2=CC3=C(C=CO3)C=C2C=C1","InChI":"InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H","InChIKey":"ZCCUUQDIBDJBTK-UHFFFAOYSA-N","Average Mass":186.166,"Monoisotopic Mass":186.03169}
{"CAS":"2593366-06-2","Substance Name":"M-alpha-HMCA"}
{"CAS":"156-56-9","Substance Name":"Hypoglycine A","IUPAC Name":"3-[(1R)-2-Methylidenecyclopropyl]-L-alanine","Molecular Formula":"C7H11NO2","SMILES":"N[C@@H](C[C@H]1CC1=C)C(O)=O","InChI":"InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1","InChIKey":"OOJZCXFXPZGUBJ-RITPCOANSA-N","Average Mass":141.17,"Monoisotopic Mass":141.07898}
{"CAS":"313348-27-5","Substance Name":"Lexiscan","IUPAC Name":"2-[4-(Methylcarbamoyl)-1H-pyrazol-1-yl]adenosine","Molecular Formula":"C15H18N8O5","SMILES":"CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1","InChI":"InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1","InChIKey":"LZPZPHGJDAGEJZ-AKAIJSEGSA-N","Average Mass":390.36,"Monoisotopic Mass":390.14002}
{"CAS":"876296-47-8","Substance Name":"Selepressin","IUPAC Name":"1-[(4R,7S,10S,16S,19R)-19-Amino-10-(4-amino-4-oxobutyl)-7-(2-amino-2-oxoethyl)-16-benzyl-13-(butan-2-yl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]-L-prolyl-N~5~-(p\nropan-2-yl)-L-ornithylglycinamide","Molecular Formula":"C46H73N13O11S2","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O","InChI":"InChI=1S/C46H73N13O11S2/c1-5-26(4)38-45(69)54-30(14-9-17-35(48)60)41(65)56-32(21-36(49)61)42(66)57-33(24-72-71-23-28(47)39(63)55-31(43(67)58-38)20-27-12-7-6-8-13-27)46(70)59-19-11-16-34(59)44(68)53-29(15-10-18-51-25(2)3)40(64)52-22-37(50)62/h6-8,12-13,25-26,28-34,38,51H,5,9-11,14-24,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,52,64)(H,53,68)(H,54,69)(H,55,63)(H,56,65)(H,57,66)(H,58,67)/t26-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1","InChIKey":"JCVQBJTWWDYUFQ-MRUTUVJXSA-N","Average Mass":1048.29,"Monoisotopic Mass":1047.49939}
{"CAS":"33765-68-3","Substance Name":"Oxendolone","IUPAC Name":"16beta-Ethyl-17beta-hydroxyestr-4-en-3-one","Molecular Formula":"C20H30O2","SMILES":"CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O","InChI":"InChI=1S/C20H30O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h10,12,15-19,22H,3-9,11H2,1-2H3/t12-,15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"FCKLFGKATYPJPG-SSTBVEFVSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"76712-82-8","Substance Name":"Histrelin","IUPAC Name":"5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-benzyl-D-histidyl-L-leucyl-N~5~-(diaminomethylidene)-L-ornithyl-N-ethyl-L-prolinamide","Molecular Formula":"C66H86N18O12","SMILES":"CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CN(CC2=CC=CC=C2)C=N1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1","InChI":"InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1","InChIKey":"HHXHVIJIIXKSOE-QILQGKCVSA-N","Average Mass":1323.528,"Monoisotopic Mass":1322.66726}
{"CAS":"4746-67-2","Substance Name":"2,3-Dihydro-1H-benzimidazole","IUPAC Name":"2,3-Dihydro-1H-benzimidazole","Molecular Formula":"C7H8N2","SMILES":"C1NC2=CC=CC=C2N1","InChI":"InChI=1S/C7H8N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4,8-9H,5H2","InChIKey":"MXMZCLLIUQEKSN-UHFFFAOYSA-N","Average Mass":120.155,"Monoisotopic Mass":120.06875}
{"CAS":"1982-37-2","Substance Name":"Methdilazine","IUPAC Name":"10-[(1-Methylpyrrolidin-3-yl)methyl]-10H-phenothiazine","Molecular Formula":"C18H20N2S","SMILES":"CN1CCC(CN2C3=CC=CC=C3SC3=C2C=CC=C3)C1","InChI":"InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3","InChIKey":"HTMIBDQKFHUPSX-UHFFFAOYSA-N","Average Mass":296.43,"Monoisotopic Mass":296.13472}
{"CAS":"73385-56-5","Substance Name":"4,21-Dehydro-16E,19E-geissoschizine","IUPAC Name":"(16Z,19E)-16-(Hydroxymethylidene)-17-methoxy-17-oxo-4,21-didehydrocoryn-19-en-4-ium","Molecular Formula":"C21H23N2O3","SMILES":"COC(=O)C(=C/O)\\[C@H]1C[C@H]2C3=C(CC[N+]2=C\\C1=C\\C)C1=CC=CC=C1N3","InChI":"InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1","InChIKey":"CUHFIPBCFIPFJM-JXSBNBLESA-O","Average Mass":351.425,"Monoisotopic Mass":351.17032}
{"CAS":"2390-60-5","Substance Name":"Basic Blue 7","IUPAC Name":"4-{[4-(Diethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride","Molecular Formula":"C33H40ClN3","SMILES":"[Cl-].CCNC1=CC=C(C(C2=CC=C(C=C2)N(CC)CC)=C2C=CC(C=C2)=[N+](CC)CC)C2=C1C=CC=C2","InChI":"InChI=1S/C33H39N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24H,6-10H2,1-5H3;1H","InChIKey":"ROVRRJSRRSGUOL-UHFFFAOYSA-N","Average Mass":514.15,"Monoisotopic Mass":513.29108}
{"CAS":"121263-19-2","Substance Name":"Carbonic acid, 2-(12-(2-(benzoyloxy)propyl)-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl)-1-methylethyl 4-hydroxyphenyl ester","IUPAC Name":"(2R)-1-{4,9-Dihydroxy-12-[(2R)-2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl]-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl}propan-2-yl benzoate","Molecular Formula":"C44H38O14","SMILES":"COC1=CC(O)=C2C(=O)C(OC)=C(C[C@@H](C)OC(=O)OC3=CC=C(O)C=C3)C3=C2C1=C1C(OC)=CC(O)=C2C(=O)C(OC)=C(C[C@@H](C)OC(=O)C4=CC=CC=C4)C3=C12","InChI":"InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45-47H,16-17H2,1-6H3/t20-,21-/m1/s1","InChIKey":"SRJYZPCBWDVSGO-NHCUHLMSSA-N","Average Mass":790.774,"Monoisotopic Mass":790.22616}
{"CAS":"NOCAS_1028494","Substance Name":"1-Methyl-4-piperidinyl 2-hydroxy-3-methyl-2-phenylbutanoate","Molecular Formula":"C17H25NO3","SMILES":"CC(C)C(O)(C(=O)OC1CCN(C)CC1)C1=CC=CC=C1","InChI":"InChI=1/C17H25NO3/c1-13(2)17(20,14-7-5-4-6-8-14)16(19)21-15-9-11-18(3)12-10-15/h4-8,13,15,20H,9-12H2,1-3H3","InChIKey":"IFXNWEDGILPSBA-UHFFFAOYNA-N","Average Mass":291.391,"Monoisotopic Mass":291.18344}
{"CAS":"NOCAS_1027020","Substance Name":"Terbium(III,IV) oxide","Molecular Formula":"O7Tb4","SMILES":"O=[Tb]O[Tb](=O)O[Tb](=O)O[Tb]=O","InChI":"InChI=1S/7O.4Tb","InChIKey":"UWZVBPNIJCKCMC-UHFFFAOYSA-N","Average Mass":747.694,"Monoisotopic Mass":747.6658}
{"CAS":"7790-99-0","Substance Name":"Iodine chloride (ICl)","Molecular Formula":"ClI","SMILES":"ClI","InChI":"InChI=1S/ClI/c1-2","InChIKey":"QZRGKCOWNLSUDK-UHFFFAOYSA-N","Average Mass":162.35,"Monoisotopic Mass":161.87332}
{"CAS":"146-80-5","Substance Name":"Xanthosine","IUPAC Name":"2,3-Dihydroxanthosine","Molecular Formula":"C10H12N4O6","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC(=O)NC2=O","InChI":"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","InChIKey":"UBORTCNDUKBEOP-UUOKFMHZSA-N","Average Mass":284.228,"Monoisotopic Mass":284.07568}
{"CAS":"68-23-5","Substance Name":"Norethynodrel","IUPAC Name":"17-Hydroxy-17alpha-19-norpregn-5(10)-en-20-yn-3-one","Molecular Formula":"C20H26O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])CC(=O)CC3","InChI":"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1","InChIKey":"ICTXHFFSOAJUMG-SLHNCBLASA-N","Average Mass":298.426,"Monoisotopic Mass":298.19328}
{"CAS":"115-96-8","Substance Name":"Tris(2-chloroethyl) phosphate","IUPAC Name":"Tris(2-chloroethyl) phosphate","Molecular Formula":"C6H12Cl3O4P","SMILES":"ClCCOP(=O)(OCCCl)OCCCl","InChI":"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2","InChIKey":"HQUQLFOMPYWACS-UHFFFAOYSA-N","Average Mass":285.48,"Monoisotopic Mass":283.95388}
{"CAS":"1330-20-7","Substance Name":"Xylenes"}
{"CAS":"10152-76-8","Substance Name":"1-Propene, 3-(methylthio)-","IUPAC Name":"3-(Methylsulfanyl)prop-1-ene","Molecular Formula":"C4H8S","SMILES":"CSCC=C","InChI":"InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3","InChIKey":"NVLPQIPTCCLBEU-UHFFFAOYSA-N","Average Mass":88.17,"Monoisotopic Mass":88.03467}
{"CAS":"380843-75-4","Substance Name":"4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile","IUPAC Name":"4-(2,4-Dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile","Molecular Formula":"C26H29Cl2N5O3","SMILES":"COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl","InChI":"InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)","InChIKey":"UBPYILGKFZZVDX-UHFFFAOYSA-N","Average Mass":530.45,"Monoisotopic Mass":529.16475}
{"CAS":"382-67-2","Substance Name":"Desoximetasone","IUPAC Name":"9-Fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H29FO4","SMILES":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO","InChI":"InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1","InChIKey":"VWVSBHGCDBMOOT-IIEHVVJPSA-N","Average Mass":376.468,"Monoisotopic Mass":376.20499}
{"CAS":"4731-53-7","Substance Name":"Phosphine, trioctyl-","IUPAC Name":"Trioctylphosphane","Molecular Formula":"C24H51P","SMILES":"CCCCCCCCP(CCCCCCCC)CCCCCCCC","InChI":"InChI=1S/C24H51P/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3","InChIKey":"RMZAYIKUYWXQPB-UHFFFAOYSA-N","Average Mass":370.646,"Monoisotopic Mass":370.37284}
{"CAS":"13983-27-2","Substance Name":"Krypton-85","IUPAC Name":"(~85~Kr)Krypton","Molecular Formula":"[85Kr]","SMILES":"[85Kr]","InChI":"InChI=1S/Kr/i1+1","InChIKey":"DNNSSWSSYDEUBZ-OUBTZVSYSA-N","Average Mass":84.91253,"Monoisotopic Mass":84.91253}
{"CAS":"11027-63-7","Substance Name":"Agnuside","IUPAC Name":"[(1S,4aR,5S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate","Molecular Formula":"C22H26O11","SMILES":"OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)C4=CC=C(O)C=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1","InChIKey":"GLACGTLACKLUJX-QNAXTHAFSA-N","Average Mass":466.439,"Monoisotopic Mass":466.14751}
{"CAS":"6818-37-7","Substance Name":"2,2'-({3-[(2-Hydroxyethyl)(octadecyl)amino]propyl}azanediyl)di(ethan-1-ol)--hydrogen fluoride (1/2)","IUPAC Name":"2,2'-({3-[(2-Hydroxyethyl)(octadecyl)amino]propyl}azanediyl)di(ethan-1-ol)--hydrogen fluoride (1/2)","Molecular Formula":"C27H60F2N2O3","SMILES":"F.F.CCCCCCCCCCCCCCCCCCN(CCO)CCCN(CCO)CCO","InChI":"InChI=1S/C27H58N2O3.2FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(22-25-30)20-18-21-29(23-26-31)24-27-32;;/h30-32H,2-27H2,1H3;2*1H","InChIKey":"ZVVSSOQAYNYNPP-UHFFFAOYSA-N","Average Mass":498.785,"Monoisotopic Mass":498.4572}
{"CAS":"56320-90-2","Substance Name":"Caesium hydroxide--chromium--water (2/2/1/2)","IUPAC Name":"Caesium hydroxide--chromium--water (2/2/1/2)","Molecular Formula":"CrCs2H6O4","SMILES":"O.O.[OH-].[OH-].[Cr].[Cs+].[Cs+]","InChI":"InChI=1S/Cr.2Cs.4H2O/h;;;4*1H2/q;2*+1;;;;/p-2","InChIKey":"ANMVEBCAHIBASG-UHFFFAOYSA-L","Average Mass":387.851,"Monoisotopic Mass":387.77802}
{"CAS":"1886-26-6","Substance Name":"(+/-)-Norfenfluramine","IUPAC Name":"1-[3-(Trifluoromethyl)phenyl]propan-2-amine","Molecular Formula":"C10H12F3N","SMILES":"CC(N)CC1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3","InChIKey":"MLBHFBKZUPLWBD-UHFFFAOYSA-N","Average Mass":203.208,"Monoisotopic Mass":203.09218}
{"CAS":"57982-78-2","Substance Name":"Budipine","IUPAC Name":"1-tert-Butyl-4,4-diphenylpiperidine","Molecular Formula":"C21H27N","SMILES":"CC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3","InChIKey":"QIHLUZAFSSMXHQ-UHFFFAOYSA-N","Average Mass":293.454,"Monoisotopic Mass":293.21435}
{"CAS":"104-53-0","Substance Name":"3-Phenylpropanal","IUPAC Name":"3-Phenylpropanal","Molecular Formula":"C9H10O","SMILES":"O=CCCC1=CC=CC=C1","InChI":"InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2","InChIKey":"YGCZTXZTJXYWCO-UHFFFAOYSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"179545-77-8","Substance Name":"Tanomastat","IUPAC Name":"(2S)-4-(4'-Chloro[1,1'-biphenyl]-4-yl)-4-oxo-2-[(phenylsulfanyl)methyl]butanoic acid","Molecular Formula":"C23H19ClO3S","SMILES":"OC(=O)[C@@H](CSC1=CC=CC=C1)CC(=O)C1=CC=C(C=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1","InChIKey":"JXAGDPXECXQWBC-LJQANCHMSA-N","Average Mass":410.91,"Monoisotopic Mass":410.07434}
{"CAS":"72704-01-9","Substance Name":"Methyl (E)-3-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-2-propenoate","Molecular Formula":"C15H18O3","SMILES":"COC(=O)\\C=C\\C1=CC(CC=C(C)C)=C(O)C=C1","InChI":"InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+","InChIKey":"LZEOAWXRNGQEHO-RMKNXTFCSA-N","Average Mass":246.306,"Monoisotopic Mass":246.12559}
{"CAS":"11029-02-0","Substance Name":"Dolichol"}
{"CAS":"565-33-3","Substance Name":"Metahexamide","IUPAC Name":"3-Amino-N-(cyclohexylcarbamoyl)-4-methylbenzene-1-sulfonamide","Molecular Formula":"C14H21N3O3S","SMILES":"CC1=C(N)C=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1","InChI":"InChI=1S/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)","InChIKey":"XXYTXQGCRQLRHA-UHFFFAOYSA-N","Average Mass":311.4,"Monoisotopic Mass":311.13036}
{"CAS":"103-17-3","Substance Name":"1-Chloro-4-[(4-chlorophenyl)sulfanylmethyl]benzene","IUPAC Name":"1-Chloro-4-{[(4-chlorophenyl)methyl]sulfanyl}benzene","Molecular Formula":"C13H10Cl2S","SMILES":"ClC1=CC=C(CSC2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2","InChIKey":"ZHLKXBJTJHRTTE-UHFFFAOYSA-N","Average Mass":269.18,"Monoisotopic Mass":267.98803}
{"CAS":"75330-75-5","Substance Name":"Lovastatin","IUPAC Name":"(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate","Molecular Formula":"C24H36O5","SMILES":"[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC","InChI":"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1","InChIKey":"PCZOHLXUXFIOCF-BXMDZJJMSA-N","Average Mass":404.547,"Monoisotopic Mass":404.25627}
{"CAS":"75-84-3","Substance Name":"2,2-Dimethylpropanol","IUPAC Name":"2,2-Dimethylpropan-1-ol","Molecular Formula":"C5H12O","SMILES":"CC(C)(C)CO","InChI":"InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3","InChIKey":"KPSSIOMAKSHJJG-UHFFFAOYSA-N","Average Mass":88.15,"Monoisotopic Mass":88.08881}
{"CAS":"12030-88-5","Substance Name":"Potassium superoxide (K(O2))","Molecular Formula":"KO2","SMILES":"[O--].[O--].[K+]","InChI":"InChI=1S/K.2O/q+1;2*-2","InChIKey":"QLDKAHAHLUEAGD-UHFFFAOYSA-N","Average Mass":71.098,"Monoisotopic Mass":70.95518}
{"CAS":"57775-29-8","Substance Name":"Carazolol","IUPAC Name":"1-[(9H-Carbazol-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C18H22N2O2","SMILES":"CC(C)NCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1","InChI":"InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3","InChIKey":"BQXQGZPYHWWCEB-UHFFFAOYSA-N","Average Mass":298.386,"Monoisotopic Mass":298.16813}
{"CAS":"19562-30-2","Substance Name":"Piromidic acid","IUPAC Name":"8-Ethyl-5-oxo-2-(pyrrolidin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid","Molecular Formula":"C14H16N4O3","SMILES":"CCN1C=C(C(O)=O)C(=O)C2=C1N=C(N=C2)N1CCCC1","InChI":"InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)","InChIKey":"RCIMBBZXSXFZBV-UHFFFAOYSA-N","Average Mass":288.307,"Monoisotopic Mass":288.12224}
{"CAS":"1461-15-0","Substance Name":"Oftasceine","IUPAC Name":"2,2',2'',2'''-[(6'-Hydroxy-3,3'-dioxo-3',9'a-dihydro-3H-spiro[[2]benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid","Molecular Formula":"C30H26N2O13","SMILES":"OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(=O)C(CN(CC(O)=O)CC(O)=O)=CC3C22OC(=O)C3=CC=CC=C23)C=C1O","InChI":"InChI=1/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,19,34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)","InChIKey":"VTCREYDLZYKOEO-UHFFFAOYSA-N","Average Mass":622.539,"Monoisotopic Mass":622.14349}
{"CAS":"19584-30-6","Substance Name":"Tetrarhodium dodecacarbonyl","IUPAC Name":"Carbon monooxide--rhodium (3/1)","Molecular Formula":"C12O12Rh4","SMILES":"O=[C--]1[Rh++]234(C#[O])(C#[O])[C--](=O)[Rh++]225(C#[O])(C#[O])[C--](=O)[Rh++]132(C#[O])(C#[O])[Rh]45(C#[O])(C#[O])C#[O]","InChI":"InChI=1S/12CO.4Rh/c12*1-2;;;;/q;;;;;;;;;3*-2;;3*+2","InChIKey":"YDLNFGLWXRLQFN-UHFFFAOYSA-N","Average Mass":747.742,"Monoisotopic Mass":747.56098}
{"CAS":"9005-65-6","Substance Name":"Polysorbate 80"}
{"CAS":"302962-49-8","Substance Name":"Dasatinib","IUPAC Name":"N-(2-Chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide","Molecular Formula":"C22H26ClN7O2S","SMILES":"CC1=NC(=CC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=N1)N1CCN(CCO)CC1","InChI":"InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)","InChIKey":"ZBNZXTGUTAYRHI-UHFFFAOYSA-N","Average Mass":488.01,"Monoisotopic Mass":487.15572}
{"CAS":"NOCAS_1045998","Substance Name":"10-Hydroxy Lycopodium alkaloid"}
{"CAS":"53783-83-8","Substance Name":"Tromantadine [INN:DCF]","IUPAC Name":"N-(Adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]acetamide","Molecular Formula":"C16H28N2O2","SMILES":"[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)COCCN(C)C","InChI":"InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)","InChIKey":"UXQDWARBDDDTKG-UHFFFAOYSA-N","Average Mass":280.412,"Monoisotopic Mass":280.21508}
{"CAS":"24815-24-5","Substance Name":"Rescinnamine","IUPAC Name":"Methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate","Molecular Formula":"C35H42N2O9","SMILES":"[H][C@]12C[C@@H](OC(=O)\\C=C\\C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2","InChI":"InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1","InChIKey":"SZLZWPPUNLXJEA-QEGASFHISA-N","Average Mass":634.726,"Monoisotopic Mass":634.28903}
{"CAS":"502659-24-7","Substance Name":"2C-B-BUTTERFLY","Molecular Formula":"C14H18BrNO2","SMILES":"NCCC1=C2OCCCC2=C(Br)C2=C1CCCO2","InChI":"InChI=1S/C14H18BrNO2/c15-12-11-4-2-7-17-13(11)10(5-6-16)9-3-1-8-18-14(9)12/h1-8,16H2","InChIKey":"PAFZDNLBBBZEKE-UHFFFAOYSA-N","Average Mass":312.207,"Monoisotopic Mass":311.05209}
{"CAS":"16005-17-7","Substance Name":"1,2-Acetylenediol","Molecular Formula":"C2H2O2","SMILES":"OC#CO","InChI":"InChI=1S/C2H2O2/c3-1-2-4/h3-4H","InChIKey":"ZUQAPLKKNAQJAU-UHFFFAOYSA-N","Average Mass":58.036,"Monoisotopic Mass":58.00548}
{"CAS":"523-27-3","Substance Name":"9,10-Dibromoanthracene","IUPAC Name":"9,10-Dibromoanthracene","Molecular Formula":"C14H8Br2","SMILES":"BrC1=C2C=CC=CC2=C(Br)C2=CC=CC=C12","InChI":"InChI=1S/C14H8Br2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H","InChIKey":"BRUOAURMAFDGLP-UHFFFAOYSA-N","Average Mass":336.026,"Monoisotopic Mass":333.89928}
{"CAS":"501-30-4","Substance Name":"Kojic acid","IUPAC Name":"5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one","Molecular Formula":"C6H6O4","SMILES":"OCC1=CC(=O)C(O)=CO1","InChI":"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","InChIKey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","Average Mass":142.11,"Monoisotopic Mass":142.02661}
{"CAS":"192-51-8","Substance Name":"Dibenzo(fg,op)naphthacene (8CI)(9CI)","IUPAC Name":"Dibenzo[fg,op]tetracene","Molecular Formula":"C24H14","SMILES":"C1=CC=C2C(=C1)C1=CC=CC3=C1C1=C(C=CC=C21)C1=CC=CC=C31","InChI":"InChI=1S/C24H14/c1-2-8-16-15(7-1)19-11-5-13-21-17-9-3-4-10-18(17)22-14-6-12-20(16)24(22)23(19)21/h1-14H","InChIKey":"BMIAHKYKCHRGBA-UHFFFAOYSA-N","Average Mass":302.376,"Monoisotopic Mass":302.10955}
{"CAS":"NOCAS_1008889","Substance Name":"Ethyl 4-methyl-5-[(propan-2-yl)oxy]-9H-pyrido[3,4-b]indole-3-carboxylate","IUPAC Name":"Ethyl 4-methyl-5-[(propan-2-yl)oxy]-9H-pyrido[3,4-b]indole-3-carboxylate","Molecular Formula":"C18H20N2O3","SMILES":"CCOC(=O)C1=NC=C2NC3=C(C2=C1C)C(OC(C)C)=CC=C3","InChI":"InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3","InChIKey":"VMDUABMKBUKKPG-UHFFFAOYSA-N","Average Mass":312.369,"Monoisotopic Mass":312.14739}
{"CAS":"1707-95-5","Substance Name":"Bindon","IUPAC Name":"2-(3-Oxo-2,3-dihydro-1H-inden-1-ylidene)-1H-indene-1,3(2H)-dione","Molecular Formula":"C18H10O3","SMILES":"O=C1CC(C2=CC=CC=C12)=C1C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C18H10O3/c19-15-9-14(10-5-1-2-6-11(10)15)16-17(20)12-7-3-4-8-13(12)18(16)21/h1-8H,9H2","InChIKey":"YMFDOLAAUHRURP-UHFFFAOYSA-N","Average Mass":274.275,"Monoisotopic Mass":274.06299}
{"CAS":"108-22-5","Substance Name":"Isopropenyl acetate","IUPAC Name":"Prop-1-en-2-yl acetate","Molecular Formula":"C5H8O2","SMILES":"CC(=C)OC(C)=O","InChI":"InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3","InChIKey":"HETCEOQFVDFGSY-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"114084-78-5","Substance Name":"Ibandronic acid","IUPAC Name":"{1-Hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid)","Molecular Formula":"C9H23NO7P2","SMILES":"CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O","InChI":"InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)","InChIKey":"MPBVHIBUJCELCL-UHFFFAOYSA-N","Average Mass":319.231,"Monoisotopic Mass":319.09498}
{"CAS":"2537-29-3","Substance Name":"Proxibarbital","IUPAC Name":"5-(2-Hydroxypropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C10H14N2O4","SMILES":"CC(O)CC1(CC=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)","InChIKey":"VNLMRPAWAMPLNZ-UHFFFAOYSA-N","Average Mass":226.232,"Monoisotopic Mass":226.09536}
{"CAS":"1245626-05-4","Substance Name":"AM-6545","IUPAC Name":"5-[4-(4-Cyanobut-1-yn-1-yl)phenyl]-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)-4-methyl-1H-pyrazole-3-carboxamide","Molecular Formula":"C26H23Cl2N5O3S","SMILES":"CC1=C(N(N=C1C(=O)NN1CCS(=O)(=O)CC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(C=C1)C#CCCC#N","InChI":"InChI=1S/C26H23Cl2N5O3S/c1-18-24(26(34)31-32-13-15-37(35,36)16-14-32)30-33(23-11-10-21(27)17-22(23)28)25(18)20-8-6-19(7-9-20)5-3-2-4-12-29/h6-11,17H,2,4,13-16H2,1H3,(H,31,34)","InChIKey":"XBHQLFVDGLPBCK-UHFFFAOYSA-N","Average Mass":556.46,"Monoisotopic Mass":555.08987}
{"CAS":"14781-81-8","Substance Name":"Dithionate","IUPAC Name":"Dithionate","Molecular Formula":"O6S2","SMILES":"[O-]S(=O)(=O)S([O-])(=O)=O","InChI":"InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2","InChIKey":"RMGVZKRVHHSUIM-UHFFFAOYSA-L","Average Mass":160.12,"Monoisotopic Mass":159.91473}
{"CAS":"102507-71-1","Substance Name":"Tigemonam","IUPAC Name":"({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-{[(3S)-2,2-dimethyl-4-oxo-1-(sulfooxy)azetidin-3-yl]amino}-2-oxoethylidene]amino}oxy)acetic acid","Molecular Formula":"C12H15N5O9S2","SMILES":"CC1(C)[C@H](NC(=O)C(=N/OCC(O)=O)\\C2=CSC(N)=N2)C(=O)N1OS(O)(=O)=O","InChI":"InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1","InChIKey":"VAMSVIZLXJOLHZ-QWFSEIHXSA-N","Average Mass":437.4,"Monoisotopic Mass":437.03112}
{"CAS":"95971-03-2","Substance Name":"Octabutyltetrathiocyanatostannoxane","Molecular Formula":"C36H64N4O2S4Sn4","SMILES":"CCC[CH-][Sn+4]1([CH-]CCC)([N-]=C=S)[O--]2[Sn+4]([CH-]CCC)([CH-]CCC)([O--]3[Sn+4]([CH-]CCC)([CH-]CCC)([N-]=C=S)[N-](=C=S)[Sn+4]23([CH-]CCC)[CH-]CCC)[N-]1=C=S","InChI":"InChI=1S/8C4H8.4CNS.2O.4Sn/c8*1-3-4-2;4*2-1-3;;;;;;/h8*1H,3-4H2,2H3;;;;;;;;;;/q12*-1;2*-2;4*+4","InChIKey":"SIHHGNAOVXLMHK-UHFFFAOYSA-N","Average Mass":1188.01,"Monoisotopic Mass":1192.00002}
{"CAS":"78-08-0","Substance Name":"Ethenyl(triethoxy)silane","IUPAC Name":"Ethenyl(triethoxy)silane","Molecular Formula":"C8H18O3Si","SMILES":"CCO[Si](OCC)(OCC)C=C","InChI":"InChI=1S/C8H18O3Si/c1-5-9-12(8-4,10-6-2)11-7-3/h8H,4-7H2,1-3H3","InChIKey":"FWDBOZPQNFPOLF-UHFFFAOYSA-N","Average Mass":190.314,"Monoisotopic Mass":190.10252}
{"CAS":"39391-39-4","Substance Name":"Nocardicin A","Molecular Formula":"C23H24N4O9","SMILES":"N[C@H](CCOC1=CC=C(C=C1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C(O)=O)C2=CC=C(O)C=C2)C1=O)C(O)=O","InChI":"InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1","InChIKey":"CTNZOGJNVIFEBA-UPSUJEDGSA-N","Average Mass":500.464,"Monoisotopic Mass":500.15433}
{"CAS":"23726-93-4","Substance Name":"2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2E)-","IUPAC Name":"(2E)-1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one","Molecular Formula":"C13H18O","SMILES":"C\\C=C\\C(=O)C1=C(C)C=CCC1(C)C","InChI":"InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+","InChIKey":"POIARNZEYGURDG-FNORWQNLSA-N","Average Mass":190.286,"Monoisotopic Mass":190.13576}
{"CAS":"287-23-0","Substance Name":"Cyclobutane","IUPAC Name":"Cyclobutane","Molecular Formula":"C4H8","SMILES":"C1CCC1","InChI":"InChI=1S/C4H8/c1-2-4-3-1/h1-4H2","InChIKey":"PMPVIKIVABFJJI-UHFFFAOYSA-N","Average Mass":56.108,"Monoisotopic Mass":56.0626}
{"CAS":"59939-16-1","Substance Name":"Cirazoline","IUPAC Name":"2-[(2-Cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole","Molecular Formula":"C13H16N2O","SMILES":"C(OC1=C(C=CC=C1)C1CC1)C1=NCCN1","InChI":"InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)","InChIKey":"YAORIDZYZDUZCM-UHFFFAOYSA-N","Average Mass":216.284,"Monoisotopic Mass":216.12626}
{"CAS":"NOCAS_869836","Substance Name":"4-Amino-5-fluoro-1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2(1H)-one","IUPAC Name":"4-Amino-5-fluoro-1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2(1H)-one","Molecular Formula":"C9H10FN3O3","SMILES":"NC1=NC(=O)N(C=C1F)C1OC(CO)C=C1","InChI":"InChI=1/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)","InChIKey":"HSBKFSPNDWWPSL-UHFFFAOYSA-N","Average Mass":227.195,"Monoisotopic Mass":227.07062}
{"CAS":"561-07-9","Substance Name":"Delphinine","IUPAC Name":"(17R)-8-(Acetyloxy)-13-hydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14alpha-yl benzoate","Molecular Formula":"C33H45NO9","SMILES":"[H][C@@]12C[C@@]3(O)[C@H](OC(=O)C4=CC=CC=C4)[C@]1([H])[C@@](C[C@@H]3OC)(OC(C)=O)[C@@]1([H])[C@H](OC)[C@@]3([H])[C@@]22[C@H](CC[C@@]3(COC)CN(C)[C@]12[H])OC","InChI":"InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,30+,31+,32-,33+/m1/s1","InChIKey":"REVYTWNGZDPRKE-KESPAZQLSA-N","Average Mass":599.721,"Monoisotopic Mass":599.30943}
{"CAS":"NOCAS_1337016","Substance Name":"2,8-Dihydroxy-6H-dibenzo[c,h]chromene-4,12-dicarbonitrile"}
{"CAS":"510-74-7","Substance Name":"AMI-193","IUPAC Name":"8-[3-(4-Fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one","Molecular Formula":"C22H26FN3O2","SMILES":"FC1=CC=C(OCCCN2CCC3(CC2)N(CNC3=O)C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)","InChIKey":"FJUKDAZEABGEIH-UHFFFAOYSA-N","Average Mass":383.467,"Monoisotopic Mass":383.2009}
{"CAS":"2021-58-1","Substance Name":"2-Thienylalanine","IUPAC Name":"3-Thiophen-2-ylalanine","Molecular Formula":"C7H9NO2S","SMILES":"NC(CC1=CC=CS1)C(O)=O","InChI":"InChI=1/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)","InChIKey":"WTOFYLAWDLQMBZ-UHFFFAOYSA-N","Average Mass":171.21,"Monoisotopic Mass":171.0354}
{"CAS":"1236-72-2","Substance Name":"2-Methoxyestra-1(10),2,4-triene-3,16,17-triol","IUPAC Name":"(16R,17R)-2-Methoxyestra-1(10),2,4-triene-3,16,17-triol","Molecular Formula":"C19H26O4","SMILES":"[H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=C(OC)C=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O","InChI":"InChI=1S/C19H26O4/c1-19-6-5-11-12(14(19)9-16(21)18(19)22)4-3-10-7-15(20)17(23-2)8-13(10)11/h7-8,11-12,14,16,18,20-22H,3-6,9H2,1-2H3/t11-,12+,14-,16+,18-,19-/m0/s1","InChIKey":"PEXPJFWTSZLEAQ-YSYMNNNUSA-N","Average Mass":318.413,"Monoisotopic Mass":318.18311}
{"CAS":"16469-16-2","Substance Name":"Praseodymium trihydroxide","IUPAC Name":"Praseodymium trihydroxide","Molecular Formula":"H3O3Pr","SMILES":"[OH-].[OH-].[OH-].[Pr+3]","InChI":"InChI=1S/3H2O.Pr/h3*1H2;/q;;;+3/p-3","InChIKey":"ZLGIGTLMMBTXIY-UHFFFAOYSA-K","Average Mass":191.929,"Monoisotopic Mass":191.91588}
{"CAS":"1085-98-9","Substance Name":"Dichlofluanid","IUPAC Name":"N-{[Dichloro(fluoro)methyl]sulfanyl}-N',N'-dimethyl-N-phenylsulfuric diamide","Molecular Formula":"C9H11Cl2FN2O2S2","SMILES":"CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1","InChI":"InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3","InChIKey":"WURGXGVFSMYFCG-UHFFFAOYSA-N","Average Mass":333.22,"Monoisotopic Mass":331.9623}
{"CAS":"34611-07-9","Substance Name":"2,2-Diphenylpropylamine","Molecular Formula":"C15H17N","SMILES":"CC(CN)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H17N/c1-15(12-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12,16H2,1H3","InChIKey":"CDUYAMDJQXHINM-UHFFFAOYSA-N","Average Mass":211.308,"Monoisotopic Mass":211.1361}
{"CAS":"1679-76-1","Substance Name":"Drofenine","IUPAC Name":"2-(Diethylamino)ethyl cyclohexyl(phenyl)acetate","Molecular Formula":"C20H31NO2","SMILES":"CCN(CC)CCOC(=O)C(C1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3","InChIKey":"AGJBLWCLQCKRJP-UHFFFAOYSA-N","Average Mass":317.473,"Monoisotopic Mass":317.23548}
{"CAS":"27432-00-4","Substance Name":"Mezepine","IUPAC Name":"3-(6,11-Dihydro-5H-dibenzo[b,e]azepin-5-yl)-N-methylpropan-1-amine","Molecular Formula":"C18H22N2","SMILES":"CNCCCN1CC2=CC=CC=C2CC2=CC=CC=C12","InChI":"InChI=1S/C18H22N2/c1-19-11-6-12-20-14-17-9-3-2-7-15(17)13-16-8-4-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3","InChIKey":"UVWYAZFZHPZJOT-UHFFFAOYSA-N","Average Mass":266.388,"Monoisotopic Mass":266.1783}
{"CAS":"209480-63-7","Substance Name":"SB 258585","Molecular Formula":"C18H22IN3O3S","SMILES":"COC1=C(C=C(NS(=O)(=O)C2=CC=C(I)C=C2)C=C1)N1CCN(C)CC1","InChI":"InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3","InChIKey":"BDHMSYNBSBZCAF-UHFFFAOYSA-N","Average Mass":487.36,"Monoisotopic Mass":487.04266}
{"CAS":"158848-32-9","Substance Name":"5-Fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]-1-piperidinyl]ethyl]-1H-indole","IUPAC Name":"3-(2-{4-[(Benzenesulfinyl)methyl]-4-methoxypiperidin-1-yl}ethyl)-5-fluoro-1H-indole","Molecular Formula":"C23H27FN2O2S","SMILES":"COC1(CS(=O)C2=CC=CC=C2)CCN(CCC2=CNC3=CC=C(F)C=C23)CC1","InChI":"InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3","InChIKey":"BANYJBHWTOJQDU-UHFFFAOYSA-N","Average Mass":414.54,"Monoisotopic Mass":414.17773}
{"CAS":"117611-63-9","Substance Name":"Somniferine","IUPAC Name":"7-(3,6-Dimethoxy-17-methyl-5alpha-6,7,8,14-tetradehydro-4,5-epoxymorphinan-16-yl)-3,14-dihydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6-one","Molecular Formula":"C36H36N2O7","SMILES":"[H]C1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O","InChI":"InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22?,26-,32+,33+,34+,35+,36-/m1/s1","InChIKey":"JQGBUIZIHWUPHT-DOJZHCCMSA-N","Average Mass":608.691,"Monoisotopic Mass":608.25225}
{"CAS":"10124-56-8","Substance Name":"Sodium hexametaphosphate","IUPAC Name":"Hexasodium 2,4,6,8,10,12-hexaoxo-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexakis(olate)","Molecular Formula":"Na6O18P6","SMILES":"[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O1","InChI":"InChI=1S/6Na.H6O18P6/c;;;;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q6*+1;/p-6","InChIKey":"GCLGEJMYGQKIIW-UHFFFAOYSA-H","Average Mass":611.763,"Monoisotopic Mass":611.68965}
{"CAS":"34885-03-5","Substance Name":"4-Methylcyclohexanemethanol","IUPAC Name":"(4-Methylcyclohexyl)methanol","Molecular Formula":"C8H16O","SMILES":"CC1CCC(CO)CC1","InChI":"InChI=1S/C8H16O/c1-7-2-4-8(6-9)5-3-7/h7-9H,2-6H2,1H3","InChIKey":"OSINZLLLLCUKJH-UHFFFAOYSA-N","Average Mass":128.215,"Monoisotopic Mass":128.12011}
{"CAS":"479232-57-0","Substance Name":"TC OT 39","Molecular Formula":"C32H40N8O2S","SMILES":"CN1N=CC2=C1NC1=CC=CC=C1N(C2)C(=O)C1=CC=C(CNC(=O)N2CCC[C@H]2C(=S)N2CCCN(C)CC2)C(C)=C1","InChI":"InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1","InChIKey":"KSNHHKZYKYNBEI-NDEPHWFRSA-N","Average Mass":600.79,"Monoisotopic Mass":600.29949}
{"CAS":"1151-15-1","Substance Name":"O-(p-Anisoyl)benzoic acid","IUPAC Name":"2-(4-Methoxybenzoyl)benzoic acid","Molecular Formula":"C15H12O4","SMILES":"COC1=CC=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=O","InChI":"InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)","InChIKey":"UIUCGMLLTRXRBF-UHFFFAOYSA-N","Average Mass":256.257,"Monoisotopic Mass":256.07356}
{"CAS":"12136-97-9","Substance Name":"Niobium sulfide (NbS2)","IUPAC Name":"Bis(sulfido)niobium","Molecular Formula":"NbS2","SMILES":"S=[Nb]=S","InChI":"InChI=1S/Nb.2S","InChIKey":"VRSMQRZDMZDXAU-UHFFFAOYSA-N","Average Mass":157.03,"Monoisotopic Mass":156.85051}
{"CAS":"65535-18-4","Substance Name":"17-Hydroxyandrostan-3-yl hexopyranosiduronic acid","IUPAC Name":"(8xi,9xi,17R)-17-Hydroxy-14xi-androstan-3-yl alpha-L-talopyranosiduronic acid","Molecular Formula":"C25H40O8","SMILES":"[H][C@@]1(O)CCC2([H])C3([H])CCC4([H])CC([H])(CC[C@]4(C)C3([H])CC[C@]12C)O[C@]1([H])O[C@@]([H])(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12?,13?,14?,15?,16?,17-,18-,19+,20-,21-,23-,24+,25+/m1/s1","InChIKey":"GYNWSIBKBBWJJW-ZQMNIGHUSA-N","Average Mass":468.587,"Monoisotopic Mass":468.27232}
{"CAS":"546-68-9","Substance Name":"2-Propanol, titanium(4+) salt","IUPAC Name":"Titanium(4+) tetrapropan-2-olate","Molecular Formula":"C12H28O4Ti","SMILES":"CC(C)O[Ti](OC(C)C)(OC(C)C)OC(C)C","InChI":"InChI=1S/4C3H7O.Ti/c4*1-3(2)4;/h4*3H,1-2H3;/q4*-1;+4","InChIKey":"VXUYXOFXAQZZMF-UHFFFAOYSA-N","Average Mass":284.219,"Monoisotopic Mass":284.1467}
{"CAS":"6879-93-2","Substance Name":"Fumigaclavine B","IUPAC Name":"6,8alpha-Dimethylergolin-9beta-ol","Molecular Formula":"C16H20N2O","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])[C@@H](O)[C@H](C)CN2C","InChI":"InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13-,15-,16+/m1/s1","InChIKey":"JUXRVSRUBIFVKE-BBDZHYCFSA-N","Average Mass":256.349,"Monoisotopic Mass":256.15756}
{"CAS":"17306-10-4","Substance Name":"Cyclopentadienyl magnesium bromide","Molecular Formula":"C5H5BrMg","SMILES":"Br[Mg]C1C=CC=C1","InChI":"InChI=1S/C5H5.BrH.Mg/c1-2-4-5-3-1;;/h1-5H;1H;/q;;+1/p-1","InChIKey":"UHQNCPWHBWHJIU-UHFFFAOYSA-M","Average Mass":169.304,"Monoisotopic Mass":167.94251}
{"CAS":"42794-76-3","Substance Name":"Midodrine","IUPAC Name":"N-[2-(2,5-Dimethoxyphenyl)-2-hydroxyethyl]glycinamide","Molecular Formula":"C12H18N2O4","SMILES":"COC1=CC=C(OC)C(=C1)C(O)CNC(=O)CN","InChI":"InChI=1/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)","InChIKey":"PTKSEFOSCHHMPD-UHFFFAOYSA-N","Average Mass":254.286,"Monoisotopic Mass":254.12666}
{"CAS":"3333-52-6","Substance Name":"Tetramethylsuccinonitrile","IUPAC Name":"Tetramethylbutanedinitrile","Molecular Formula":"C8H12N2","SMILES":"CC(C)(C#N)C(C)(C)C#N","InChI":"InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3","InChIKey":"ZVQXQPNJHRNGID-UHFFFAOYSA-N","Average Mass":136.198,"Monoisotopic Mass":136.10005}
{"CAS":"630119-43-6","Substance Name":"ABT-670","IUPAC Name":"3-Methyl-N-{[4-(1-oxo-1lambda~5~-pyridin-2-yl)piperidin-1-yl]methyl}benzamide","Molecular Formula":"C19H23N3O2","SMILES":"CC1=CC(=CC=C1)C(=O)NCN1CCC(CC1)C1=CC=CC=[N+]1[O-]","InChI":"InChI=1S/C19H23N3O2/c1-15-5-4-6-17(13-15)19(23)20-14-21-11-8-16(9-12-21)18-7-2-3-10-22(18)24/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,20,23)","InChIKey":"PUMMPCXNEPHBNN-UHFFFAOYSA-N","Average Mass":325.412,"Monoisotopic Mass":325.17903}
{"CAS":"123013-22-9","Substance Name":"Amelometasone","IUPAC Name":"(9xi)-9-Fluoro-11beta-hydroxy-21-methoxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate","Molecular Formula":"C26H35FO6","SMILES":"CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C)C(=O)COC","InChI":"InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25?,26-/m0/s1","InChIKey":"ZMYGOSBRLPSJNB-AKBCLJBMSA-N","Average Mass":462.558,"Monoisotopic Mass":462.24177}
{"CAS":"474-67-9","Substance Name":"Brassicasterol","IUPAC Name":"(22E)-Ergosta-5,22-dien-3beta-ol","Molecular Formula":"C28H46O","SMILES":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1","InChIKey":"OILXMJHPFNGGTO-ZAUYPBDWSA-N","Average Mass":398.675,"Monoisotopic Mass":398.35487}
{"CAS":"33689-80-4","Substance Name":"Actinium fluoride (AcF3)","IUPAC Name":"Actinium trifluoride","Molecular Formula":"AcF3","SMILES":"F[Ac](F)F","InChI":"InChI=1S/Ac.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"HPPLGHKTZRXLTB-UHFFFAOYSA-K","Average Mass":283.995,"Monoisotopic Mass":283.995}
{"CAS":"124-94-7","Substance Name":"Triamcinolone","IUPAC Name":"9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione","Molecular Formula":"C21H27FO6","SMILES":"[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1","InChIKey":"GFNANZIMVAIWHM-OBYCQNJPSA-N","Average Mass":394.439,"Monoisotopic Mass":394.17917}
{"CAS":"7773-06-0","Substance Name":"Ammonium sulfamate","IUPAC Name":"Ammonium sulfamate","Molecular Formula":"H6N2O3S","SMILES":"[NH4+].NS([O-])(=O)=O","InChI":"InChI=1S/H3NO3S.H3N/c1-5(2,3)4;/h(H3,1,2,3,4);1H3","InChIKey":"GEHMBYLTCISYNY-UHFFFAOYSA-N","Average Mass":114.12,"Monoisotopic Mass":114.00991}
{"CAS":"5173-46-6","Substance Name":"Dienedione","IUPAC Name":"Estra-4,9-diene-3,17-dione","Molecular Formula":"C18H22O2","SMILES":"C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O","InChI":"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1","InChIKey":"BHTWZQKERRCPRZ-RYRKJORJSA-N","Average Mass":270.372,"Monoisotopic Mass":270.16198}
{"CAS":"70-26-8","Substance Name":"L-Ornithine","IUPAC Name":"L-Ornithine","Molecular Formula":"C5H12N2O2","SMILES":"NCCC[C@H](N)C(O)=O","InChI":"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","InChIKey":"AHLPHDHHMVZTML-BYPYZUCNSA-N","Average Mass":132.163,"Monoisotopic Mass":132.08988}
{"CAS":"NOCAS_1027205","Substance Name":"Sodium 4-[(2E)-2-(4-oxo-1(4H)-naphthalenylidene)hydrazino]benzenesulfonate","Molecular Formula":"C16H11N2NaO4S","SMILES":"[Na+].[O-]S(=O)(=O)C1=CC=C(N\\N=C2\\C=CC(=O)C3=CC=CC=C23)C=C1","InChI":"InChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,17H,(H,20,21,22);/q;+1/p-1/b18-15-;","InChIKey":"HMWJVUNISIEXFR-MWIGPOFTSA-M","Average Mass":350.32,"Monoisotopic Mass":350.03372}
{"CAS":"76875-01-9","Substance Name":"1-{[3-(~125~I)Iodo-1H-indol-4-yl]oxy}-3-[(propan-2-yl)amino]propan-2-ol","IUPAC Name":"(2S)-1-{[3-(~125~I)Iodo-1H-indol-4-yl]oxy}-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C14H19[125I]N2O2","SMILES":"[H][C@](O)(CNC(C)C)COC1=CC=CC2=C1C([125I])=CN2","InChI":"InChI=1S/C14H19IN2O2/c1-9(2)16-6-10(18)8-19-13-5-3-4-12-14(13)11(15)7-17-12/h3-5,7,9-10,16-18H,6,8H2,1-2H3/t10-/m0/s1/i15-2","InChIKey":"LOMQONAZKMLAOB-BDIJBZSESA-N","Average Mass":372.223,"Monoisotopic Mass":372.04928}
{"CAS":"66-22-8","Substance Name":"Uracil","IUPAC Name":"Pyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C4H4N2O2","SMILES":"O=C1NC=CC(=O)N1","InChI":"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","InChIKey":"ISAKRJDGNUQOIC-UHFFFAOYSA-N","Average Mass":112.088,"Monoisotopic Mass":112.02728}
{"CAS":"77472-95-8","Substance Name":"Chloroethylclonidine","IUPAC Name":"N-(2,6-Dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)-4,5-dihydro-1H-imidazol-2-amine","Molecular Formula":"C13H17Cl3N4","SMILES":"CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1","InChI":"InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)","InChIKey":"XFDVJGKSQRUEEM-UHFFFAOYSA-N","Average Mass":335.66,"Monoisotopic Mass":334.05188}
{"CAS":"138847-85-5","Substance Name":"2-(4-Morpholino)ethyl-1-phenylcyclohexane-1-carboxylate","IUPAC Name":"2-(Morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate","Molecular Formula":"C19H27NO3","SMILES":"O=C(OCCN1CCOCC1)C1(CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2","InChIKey":"RQHKZUBCUZVZEF-UHFFFAOYSA-N","Average Mass":317.429,"Monoisotopic Mass":317.19909}
{"CAS":"124901-94-6","Substance Name":"Aleuritin","Molecular Formula":"C21H20O9","SMILES":"COC1=CC(=CC(OC)=C1O)[C@H]1OC2=C(O[C@@H]1CO)C1=C(OC(=O)C=C1)C=C2OC","InChI":"InChI=1S/C21H20O9/c1-25-13-6-10(7-14(26-2)18(13)24)19-16(9-22)29-20-11-4-5-17(23)28-12(11)8-15(27-3)21(20)30-19/h4-8,16,19,22,24H,9H2,1-3H3/t16-,19-/m1/s1","InChIKey":"ITFXDKZROOJSKV-VQIMIIECSA-N","Average Mass":416.382,"Monoisotopic Mass":416.11073}
{"CAS":"28117-80-8","Substance Name":"1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-propanone","IUPAC Name":"1-(4-Methylphenyl)-2-(pyrrolidin-1-yl)propan-1-one","Molecular Formula":"C14H19NO","SMILES":"CC(N1CCCC1)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3","InChIKey":"APSJUNFBAXIXLK-UHFFFAOYSA-N","Average Mass":217.312,"Monoisotopic Mass":217.14666}
{"CAS":"700834-58-8","Substance Name":"2-(3-Pyridinyl)-1-azabicyclo[3.2.2]nonane","IUPAC Name":"2-(Pyridin-3-yl)-1-azabicyclo[3.2.2]nonane","Molecular Formula":"C13H18N2","SMILES":"C1CN2CCC1CCC2C1=CN=CC=C1","InChI":"InChI=1/C13H18N2/c1-2-12(10-14-7-1)13-4-3-11-5-8-15(13)9-6-11/h1-2,7,10-11,13H,3-6,8-9H2","InChIKey":"WIEWCOLOPGXZDJ-UHFFFAOYSA-N","Average Mass":202.301,"Monoisotopic Mass":202.147}
{"CAS":"1929-82-4","Substance Name":"Nitrapyrin","IUPAC Name":"2-Chloro-6-(trichloromethyl)pyridine","Molecular Formula":"C6H3Cl4N","SMILES":"ClC1=CC=CC(=N1)C(Cl)(Cl)Cl","InChI":"InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H","InChIKey":"DCUJJWWUNKIJPH-UHFFFAOYSA-N","Average Mass":230.9,"Monoisotopic Mass":228.90196}
{"CAS":"307297-39-8","Substance Name":"Epitalon","IUPAC Name":"L-Alanyl-L-alpha-glutamyl-L-alpha-aspartylglycine","Molecular Formula":"C14H22N4O9","SMILES":"[H][C@@](C)(N)C(=O)N[C@@]([H])(CCC(O)=O)C(=O)N[C@@]([H])(CC(O)=O)C(=O)NCC(O)=O","InChI":"InChI=1S/C14H22N4O9/c1-6(15)12(25)17-7(2-3-9(19)20)14(27)18-8(4-10(21)22)13(26)16-5-11(23)24/h6-8H,2-5,15H2,1H3,(H,16,26)(H,17,25)(H,18,27)(H,19,20)(H,21,22)(H,23,24)/t6-,7-,8-/m0/s1","InChIKey":"HGHOBRRUMWJWCU-FXQIFTODSA-N","Average Mass":390.349,"Monoisotopic Mass":390.13868}
{"CAS":"28940-11-6","Substance Name":"Methyl benzodioxepinone","IUPAC Name":"7-Methyl-2H-1,5-benzodioxepin-3(4H)-one","Molecular Formula":"C10H10O3","SMILES":"CC1=CC=C2OCC(=O)COC2=C1","InChI":"InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3","InChIKey":"SWUIQEBPZIHZQS-UHFFFAOYSA-N","Average Mass":178.187,"Monoisotopic Mass":178.06299}
{"CAS":"12047-27-7","Substance Name":"Barium titanium trioxide","IUPAC Name":"Barium trioxidotitanate(2-)","Molecular Formula":"BaO3Ti","SMILES":"[Ba++].[O-][Ti]([O-])=O","InChI":"InChI=1S/Ba.3O.Ti/q+2;;2*-1;","InChIKey":"WNKMTAQXMLAYHX-UHFFFAOYSA-N","Average Mass":233.191,"Monoisotopic Mass":233.83793}
{"CAS":"480-49-9","Substance Name":"Filipin","Molecular Formula":"C35H58O11","SMILES":"CCCCC[C@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)\\C(C)=C\\C=C\\C=C\\C=C\\C=C\\[C@H](O)[C@@H](C)OC1=O","InChI":"InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+/t24-,25+,26-,27+,28-,29+,30+,31+,32+,33+,34-/m1/s1","InChIKey":"IMQSIXYSKPIGPD-NKYUYKLDSA-N","Average Mass":654.838,"Monoisotopic Mass":654.39791}
{"CAS":"24065-17-6","Substance Name":"Thiothinone","Molecular Formula":"C8H11NOS","SMILES":"CNC(C)C(=O)C1=CC=CS1","InChI":"InChI=1/C8H11NOS/c1-6(9-2)8(10)7-4-3-5-11-7/h3-6,9H,1-2H3","InChIKey":"DOZQPYDMJMLVKX-UHFFFAOYNA-N","Average Mass":169.24,"Monoisotopic Mass":169.05614}
{"CAS":"130332-27-3","Substance Name":"4-[[(1R)-2-[[(2R)-3-(1H-Indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]dec-2-yloxy)carbonyl]amino]propyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid","Molecular Formula":"C35H42N4O6","SMILES":"C[C@](CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(O)=O)C1=CC=CC=C1","InChI":"InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1","InChIKey":"FVQSSYMRZKLFDR-ZABPBAJSSA-N","Average Mass":614.743,"Monoisotopic Mass":614.31043}
{"CAS":"960-71-4","Substance Name":"Triphenylborane","IUPAC Name":"Triphenylborane","Molecular Formula":"C18H15B","SMILES":"C1=CC=C(C=C1)B(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15B/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"MXSVLWZRHLXFKH-UHFFFAOYSA-N","Average Mass":242.13,"Monoisotopic Mass":242.12668}
{"CAS":"53-19-0","Substance Name":"1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane","IUPAC Name":"1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene","Molecular Formula":"C14H10Cl4","SMILES":"ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1","InChI":"InChI=1/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H","InChIKey":"JWBOIMRXGHLCPP-UHFFFAOYSA-N","Average Mass":320.03,"Monoisotopic Mass":317.95366}
{"CAS":"112163-33-4","Substance Name":"Joro toxin","IUPAC Name":"N~1~-{5-[(N-{4-[(3-Aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide","Molecular Formula":"C27H47N7O6","SMILES":"NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)CC1=C(O)C=C(O)C=C1","InChI":"InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1","InChIKey":"SJLRBGDPTALRDM-QFIPXVFZSA-N","Average Mass":565.716,"Monoisotopic Mass":565.35878}
{"CAS":"175463-14-6","Substance Name":"Gemifloxacin","IUPAC Name":"7-[(4Z)-3-(Aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid","Molecular Formula":"C18H20FN5O4","SMILES":"CO\\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O","InChI":"InChI=1/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+","InChIKey":"ZRCVYEYHRGVLOC-HYARGMPZSA-N","Average Mass":389.387,"Monoisotopic Mass":389.14993}
{"CAS":"79538-32-2","Substance Name":"Tefluthrin","IUPAC Name":"(2,3,5,6-Tetrafluoro-4-methylphenyl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C17H14ClF7O2","SMILES":"CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F","InChI":"InChI=1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-","InChIKey":"ZFHGXWPMULPQSE-WTKPLQERSA-N","Average Mass":418.74,"Monoisotopic Mass":418.05705}
{"CAS":"134678-17-4","Substance Name":"Lamivudine","IUPAC Name":"4-Amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one","Molecular Formula":"C8H11N3O3S","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1","InChI":"InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1","InChIKey":"JTEGQNOMFQHVDC-NKWVEPMBSA-N","Average Mass":229.25,"Monoisotopic Mass":229.05211}
{"CAS":"524-97-0","Substance Name":"Pterocarpin","Molecular Formula":"C17H14O5","SMILES":"[H][C@@]12COC3=C(C=C(OC)C=C3)[C@]1([H])OC1=CC3=C(OCO3)C=C21","InChI":"InChI=1S/C17H14O5/c1-18-9-2-3-13-11(4-9)17-12(7-19-13)10-5-15-16(21-8-20-15)6-14(10)22-17/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1","InChIKey":"NBAIEWSPUTWNER-SJCJKPOMSA-N","Average Mass":298.294,"Monoisotopic Mass":298.08412}
{"CAS":"NOCAS_1030296","Substance Name":"Vidalenolone","Molecular Formula":"C13H14O4","SMILES":"CO[C@@]1(CC2=CC=C(O)C=C2)CC=C(O)C1=O","InChI":"InChI=1S/C13H14O4/c1-17-13(7-6-11(15)12(13)16)8-9-2-4-10(14)5-3-9/h2-6,14-15H,7-8H2,1H3/t13-/m1/s1","InChIKey":"UJDWQMHSONZRPQ-CYBMUJFWSA-N","Average Mass":234.251,"Monoisotopic Mass":234.08921}
{"CAS":"123482-22-4","Substance Name":"Zatosetron","IUPAC Name":"5-Chloro-2,2-dimethyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide","Molecular Formula":"C19H25ClN2O2","SMILES":"CN1C2CC[C@@H]1C[C@@H](C2)NC(=O)C1=CC(Cl)=CC2=C1OC(C)(C)C2","InChI":"InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/t13-,14+,15?/m0/s1","InChIKey":"SPKBYQZELVEOLL-SNTRVMSOSA-N","Average Mass":348.87,"Monoisotopic Mass":348.16046}
{"CAS":"NOCAS_1337622","Substance Name":"Acrylonitrile styrene acrylate"}
{"CAS":"81029-05-2","Substance Name":"1,3-Diamino-7-(diethylamino)-4-methyl-4a,10a-dihydrophenoxazin-5-ium chloride","IUPAC Name":"1,3-Diamino-7-(diethylamino)-4-methyl-4a,10a-dihydrophenoxazin-5-ium chloride","Molecular Formula":"C17H23ClN4O","SMILES":"[Cl-].CCN(CC)C1=CC2=[O+]C3C(N=C2C=C1)C(N)=CC(N)=C3C","InChI":"InChI=1S/C17H23N4O.ClH/c1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14;/h6-9,16-17H,4-5,18-19H2,1-3H3;1H/q+1;/p-1","InChIKey":"SHMCAAFKAHAURK-UHFFFAOYSA-M","Average Mass":334.85,"Monoisotopic Mass":334.15604}
{"CAS":"7787-46-4","Substance Name":"Beryllium dibromide","IUPAC Name":"Beryllium dibromide","Molecular Formula":"BeBr2","SMILES":"[Be++].[Br-].[Br-]","InChI":"InChI=1S/Be.2BrH/h;2*1H/q+2;;/p-2","InChIKey":"PBKYCFJFZMEFRS-UHFFFAOYSA-L","Average Mass":168.82,"Monoisotopic Mass":166.84886}
{"CAS":"207740-32-7","Substance Name":"2,5-Dimethoxy-4-(sec-butylthio)phenethylamine","IUPAC Name":"2-{4-[(Butan-2-yl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine","Molecular Formula":"C14H23NO2S","SMILES":"CCC(C)SC1=CC(OC)=C(CCN)C=C1OC","InChI":"InChI=1S/C14H23NO2S/c1-5-10(2)18-14-9-12(16-3)11(6-7-15)8-13(14)17-4/h8-10H,5-7,15H2,1-4H3","InChIKey":"KSZHVRPGICAZOA-UHFFFAOYSA-N","Average Mass":269.4,"Monoisotopic Mass":269.14495}
{"CAS":"627-51-0","Substance Name":"Divinyl sulfide","IUPAC Name":"(Ethenylsulfanyl)ethene","Molecular Formula":"C4H6S","SMILES":"C=CSC=C","InChI":"InChI=1S/C4H6S/c1-3-5-4-2/h3-4H,1-2H2","InChIKey":"UIYCHXAGWOYNNA-UHFFFAOYSA-N","Average Mass":86.15,"Monoisotopic Mass":86.01902}
{"CAS":"78-95-5","Substance Name":"1-Chloropropan-2-one","IUPAC Name":"1-Chloropropan-2-one","Molecular Formula":"C3H5ClO","SMILES":"CC(=O)CCl","InChI":"InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3","InChIKey":"BULLHNJGPPOUOX-UHFFFAOYSA-N","Average Mass":92.52,"Monoisotopic Mass":92.00289}
{"CAS":"81-23-2","Substance Name":"Dehydrocholic acid","IUPAC Name":"3,7,12-Trioxo-5beta-cholan-24-oic acid","Molecular Formula":"C24H34O5","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O","InChI":"InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1","InChIKey":"OHXPGWPVLFPUSM-KLRNGDHRSA-N","Average Mass":402.531,"Monoisotopic Mass":402.24062}
{"CAS":"27960-21-0","Substance Name":"trans-3-Methyl-2-hexenoic acid","IUPAC Name":"(2E)-3-Methylhex-2-enoic acid","Molecular Formula":"C7H12O2","SMILES":"CCC\\C(C)=C\\C(O)=O","InChI":"InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+","InChIKey":"NTWSIWWJPQHFTO-AATRIKPKSA-N","Average Mass":128.171,"Monoisotopic Mass":128.08373}
{"CAS":"5741-22-0","Substance Name":"(+/-)-Moprolol","IUPAC Name":"1-(2-Methoxyphenoxy)-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C13H21NO3","SMILES":"COC1=CC=CC=C1OCC(O)CNC(C)C","InChI":"InChI=1/C13H21NO3/c1-10(2)14-8-11(15)9-17-13-7-5-4-6-12(13)16-3/h4-7,10-11,14-15H,8-9H2,1-3H3","InChIKey":"LFTFGCDECFPSQD-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"292-64-8","Substance Name":"Cyclooctane","IUPAC Name":"Cyclooctane","Molecular Formula":"C8H16","SMILES":"C1CCCCCCC1","InChI":"InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2","InChIKey":"WJTCGQSWYFHTAC-UHFFFAOYSA-N","Average Mass":112.216,"Monoisotopic Mass":112.1252}
{"CAS":"12022-95-6","Substance Name":"Iron silicide (FeSi)","Molecular Formula":"FeSi","SMILES":"[Si]#[Fe]","InChI":"InChI=1S/Fe.Si","InChIKey":"XWHPIFXRKKHEKR-UHFFFAOYSA-N","Average Mass":83.93,"Monoisotopic Mass":83.91186}
{"CAS":"519-12-0","Substance Name":"(8alpha)-9,10-Didehydro-6,8-dimethylergolin-8-ol","IUPAC Name":"6,8beta-Dimethyl-9,10-didehydroergolin-8alpha-ol","Molecular Formula":"C16H18N2O","SMILES":"CN1C[C@@](C)(O)C=C2[C@H]1CC1=CNC3=CC=CC2=C13","InChI":"InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1","InChIKey":"BGVUWLLRNRBDAY-ZBFHGGJFSA-N","Average Mass":254.333,"Monoisotopic Mass":254.14191}
{"CAS":"132296-20-9","Substance Name":"2-(3-Hydroxycyclohexyl)-5-(2-methylheptan-2-yl)phenol","IUPAC Name":"2-[(1R,3S)-3-Hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol","Molecular Formula":"C20H32O2","SMILES":"CCCCCC(C)(C)C1=CC(O)=C(C=C1)[C@@H]1CCC[C@H](O)C1","InChI":"InChI=1S/C20H32O2/c1-4-5-6-12-20(2,3)16-10-11-18(19(22)14-16)15-8-7-9-17(21)13-15/h10-11,14-15,17,21-22H,4-9,12-13H2,1-3H3/t15-,17+/m1/s1","InChIKey":"KQUGQXNYBWYGAI-WBVHZDCISA-N","Average Mass":304.474,"Monoisotopic Mass":304.24023}
{"CAS":"494-12-2","Substance Name":"2-Phenyl-3,4-dihydro-2H-1-benzopyran","IUPAC Name":"2-Phenyl-3,4-dihydro-2H-1-benzopyran","Molecular Formula":"C15H14O","SMILES":"C1CC2=CC=CC=C2OC1C1=CC=CC=C1","InChI":"InChI=1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2","InChIKey":"QOLIPNRNLBQTAU-UHFFFAOYSA-N","Average Mass":210.276,"Monoisotopic Mass":210.10447}
{"CAS":"27277-00-5","Substance Name":"2-Amino-4,5-dihydro-6-methyl-4-propyl-5-triazolo-(1,5-c)-pyramidin-5-one","IUPAC Name":"2-Amino-6-methyl-4-propyl[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one","Molecular Formula":"C9H13N5O","SMILES":"CCCN1C2=NC(N)=NN2C=C(C)C1=O","InChI":"InChI=1S/C9H13N5O/c1-3-4-13-7(15)6(2)5-14-9(13)11-8(10)12-14/h5H,3-4H2,1-2H3,(H2,10,12)","InChIKey":"UQDVRVNMIJAGRK-UHFFFAOYSA-N","Average Mass":207.237,"Monoisotopic Mass":207.11201}
{"CAS":"3569-57-1","Substance Name":"3-Chloropropyl octyl sulfoxide","IUPAC Name":"1-(3-Chloropropane-1-sulfinyl)octane","Molecular Formula":"C11H23ClOS","SMILES":"CCCCCCCCS(=O)CCCCl","InChI":"InChI=1S/C11H23ClOS/c1-2-3-4-5-6-7-10-14(13)11-8-9-12/h2-11H2,1H3","InChIKey":"WQZLBRKHBCTDOZ-UHFFFAOYSA-N","Average Mass":238.81,"Monoisotopic Mass":238.11581}
{"CAS":"15016-12-3","Substance Name":"1H,3H-Furo[3,4-c]furan-1,3,4,6-tetrone","IUPAC Name":"1H,3H-Furo[3,4-c]furan-1,3,4,6-tetrone","Molecular Formula":"C6O6","SMILES":"O=C1OC(=O)C2=C1C(=O)OC2=O","InChI":"InChI=1S/C6O6/c7-3-1-2(5(9)11-3)6(10)12-4(1)8","InChIKey":"GBASTSRAHRGUAB-UHFFFAOYSA-N","Average Mass":168.06,"Monoisotopic Mass":167.96949}
{"CAS":"179044-94-1","Substance Name":"AMG-3","IUPAC Name":"(6aR,10aR)-3-(2-Hexyl-1,3-dithiolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C25H36O2S2","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C1(CCCCCC)SCCS1","InChI":"InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1","InChIKey":"JECXXFXYJAQVAH-WOJBJXKFSA-N","Average Mass":432.68,"Monoisotopic Mass":432.21567}
{"CAS":"10012-73-4","Substance Name":"Methyl 5-ethylidene-7-(hydroxymethyl)-1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole-7-carboxylate","IUPAC Name":"Methyl (6S,7S)-5-ethylidene-7-(hydroxymethyl)-1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole-7-carboxylate","Molecular Formula":"C21H26N2O3","SMILES":"[H][C@]12CCN(CC1=CC)CCC1=C(NC3=CC=CC=C13)[C@@]2(CO)C(=O)OC","InChI":"InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/t17-,21-/m0/s1","InChIKey":"MBXJCHZRHROMQA-UWJYYQICSA-N","Average Mass":354.45,"Monoisotopic Mass":354.19434}
{"CAS":"71368-80-4","Substance Name":"Bromazolam","Molecular Formula":"C17H13BrN4","SMILES":"CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Br)=CC=C3N12","InChI":"InChI=1S/C17H13BrN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3","InChIKey":"KCEIOBKDDQAYCM-UHFFFAOYSA-N","Average Mass":353.223,"Monoisotopic Mass":352.03236}
{"CAS":"7558-80-7","Substance Name":"Monosodium phosphate","IUPAC Name":"Sodium dihydrogen phosphate","Molecular Formula":"H2NaO4P","SMILES":"[Na+].OP(O)([O-])=O","InChI":"InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1","InChIKey":"AJPJDKMHJJGVTQ-UHFFFAOYSA-M","Average Mass":119.976,"Monoisotopic Mass":119.95884}
{"CAS":"41440-05-5","Substance Name":"Isoscutellarein","IUPAC Name":"5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(O)C=C2O","InChI":"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H","InChIKey":"NXHQVROAKYDSNW-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"13963-59-2","Substance Name":"Iron, tris(diethyldithiocarbamato)-","IUPAC Name":"Iron(3+) tris(diethylcarbamodithioate)","Molecular Formula":"C15H30FeN3S6","SMILES":"[Fe+3].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S","InChI":"InChI=1S/3C5H11NS2.Fe/c3*1-3-6(4-2)5(7)8;/h3*3-4H2,1-2H3,(H,7,8);/q;;;+3/p-3","InChIKey":"WGPCJVLKOFIRMS-UHFFFAOYSA-K","Average Mass":500.63,"Monoisotopic Mass":500.01134}
{"CAS":"25734-76-3","Substance Name":"Uranyl metaphosphate","Molecular Formula":"O8P2U","SMILES":"O=P(=O)O[U](=O)(=O)OP(=O)=O","InChI":"InChI=1S/2HO3P.2O.U/c2*1-4(2)3;;;/h2*(H,1,2,3);;;/q;;;;+2/p-2","InChIKey":"YFRVLNOCPYUMID-UHFFFAOYSA-L","Average Mass":427.968,"Monoisotopic Mass":427.95763}
{"CAS":"1189131-54-1","Substance Name":"Cucurbalsaminol A","IUPAC Name":"(1S,4S,7S,23E)-9alpha,10,14-Trimethyl-8beta-4,9-cyclo-9,10-secocholesta-5,23-diene-1,7,12beta,25-tetrol","Molecular Formula":"C30H50O4","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)C[C@@H](O)[C@]12C)[C@H](C)C\\C=C\\C(C)(C)O","InChI":"InChI=1S/C30H50O4/c1-18(10-9-14-26(2,3)34)19-13-15-29(7)25-22(31)16-21-20(11-12-23(32)27(21,4)5)28(25,6)17-24(33)30(19,29)8/h9,14,16,18-20,22-25,31-34H,10-13,15,17H2,1-8H3/b14-9+/t18-,19-,20-,22+,23+,24-,25-,28+,29+,30+/m1/s1","InChIKey":"WFULNIMUTJQIKF-HCLZVIJHSA-N","Average Mass":474.726,"Monoisotopic Mass":474.37091}
{"CAS":"28289-54-5","Substance Name":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine","IUPAC Name":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine","Molecular Formula":"C12H15N","SMILES":"CN1CCC(=CC1)C1=CC=CC=C1","InChI":"InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3","InChIKey":"PLRACCBDVIHHLZ-UHFFFAOYSA-N","Average Mass":173.259,"Monoisotopic Mass":173.12045}
{"CAS":"7789-27-7","Substance Name":"Thallium fluoride (TlF)","Molecular Formula":"FH2Tl","SMILES":"F[Tl]","InChI":"InChI=1S/FH.Tl.2H/h1H;;;/q;+1;;/p-1","InChIKey":"IHUYTBLMGBONFX-UHFFFAOYSA-M","Average Mass":225.39,"Monoisotopic Mass":225.98848}
{"CAS":"111358-88-4","Substance Name":"Lestaurtinib","IUPAC Name":"(5S,6S,8R)-6-Hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one","Molecular Formula":"C26H21N3O4","SMILES":"C[C@]12O[C@H](C[C@]1(O)CO)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C3C(=O)NC4)C3=C(C=CC=C3)N21","InChI":"InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1","InChIKey":"UIARLYUEJFELEN-LROUJFHJSA-N","Average Mass":439.471,"Monoisotopic Mass":439.15321}
{"CAS":"15696-40-9","Substance Name":"Osmium carbonyl (Os3(CO)12)","IUPAC Name":"Carbon monooxide--osmium (4/1)","Molecular Formula":"C12O12Os3","SMILES":"[O]#C[Os]1(C#[O])(C#[O])(C#[O])[Os](C#[O])(C#[O])(C#[O])(C#[O])[Os]1(C#[O])(C#[O])(C#[O])C#[O]","InChI":"InChI=1S/12CO.3Os/c12*1-2;;;","InChIKey":"VUBLMKVEIPBYME-UHFFFAOYSA-N","Average Mass":906.81,"Monoisotopic Mass":911.82342}
{"CAS":"10026-04-7","Substance Name":"Silane, tetrachloro-","IUPAC Name":"Tetrachlorosilane","Molecular Formula":"Cl4Si","SMILES":"Cl[Si](Cl)(Cl)Cl","InChI":"InChI=1S/Cl4Si/c1-5(2,3)4","InChIKey":"FDNAPBUWERUEDA-UHFFFAOYSA-N","Average Mass":169.89,"Monoisotopic Mass":167.85234}
{"CAS":"54403-19-9","Substance Name":"4-(5-Chloro-2-benzofuranyl)-1-methyl-piperidine","Molecular Formula":"C14H16ClNO","SMILES":"CN1CCC(CC1)C1=CC2=CC(Cl)=CC=C2O1","InChI":"InChI=1S/C14H16ClNO/c1-16-6-4-10(5-7-16)14-9-11-8-12(15)2-3-13(11)17-14/h2-3,8-10H,4-7H2,1H3","InChIKey":"FTKTZRKAVSDSRA-UHFFFAOYSA-N","Average Mass":249.74,"Monoisotopic Mass":249.09204}
{"CAS":"12136-58-2","Substance Name":"Lithium sulfide (Li2S)","IUPAC Name":"Lithium sulfidolithium","Molecular Formula":"Li2S","SMILES":"[Li]S[Li]","InChI":"InChI=1S/2Li.S","InChIKey":"ZWDBUTFCWLVLCQ-UHFFFAOYSA-N","Average Mass":45.94,"Monoisotopic Mass":46.00408}
{"CAS":"2444-46-4","Substance Name":"N-Vanillylnonanamide","IUPAC Name":"N-[(4-Hydroxy-3-methoxyphenyl)methyl]nonanamide","Molecular Formula":"C17H27NO3","SMILES":"CCCCCCCCC(=O)NCC1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)","InChIKey":"RGOVYLWUIBMPGK-UHFFFAOYSA-N","Average Mass":293.407,"Monoisotopic Mass":293.19909}
{"CAS":"58166-83-9","Substance Name":"Cafedrine","IUPAC Name":"7-{2-[(1-Hydroxy-1-phenylpropan-2-yl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C18H23N5O3","SMILES":"CC(NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C)C(O)C1=CC=CC=C1","InChI":"InChI=1/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3","InChIKey":"UJSKUDDDPKGBJY-UHFFFAOYSA-N","Average Mass":357.414,"Monoisotopic Mass":357.18009}
{"CAS":"291-64-5","Substance Name":"Cycloheptane","IUPAC Name":"Cycloheptane","Molecular Formula":"C7H14","SMILES":"C1CCCCCC1","InChI":"InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2","InChIKey":"DMEGYFMYUHOHGS-UHFFFAOYSA-N","Average Mass":98.189,"Monoisotopic Mass":98.10955}
{"CAS":"22638-32-0","Substance Name":"Platinum(2+), dichlorotetrakis(ethanamine)-, (SP-4-1)-tetrakis(ethanamine)platinum(2+) chloride (1:1:4), tetrahydrate","Molecular Formula":"C16H64Cl6N8O4Pt2","SMILES":"O.O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Pt++].[Pt+4].CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN","InChI":"InChI=1S/8C2H7N.6ClH.4H2O.2Pt/c8*1-2-3;;;;;;;;;;;;/h8*2-3H2,1H3;6*1H;4*1H2;;/q;;;;;;;;;;;;;;;;;;+2;+4/p-6","InChIKey":"SGSYXIUOMVBDFW-UHFFFAOYSA-H","Average Mass":1035.61,"Monoisotopic Mass":1032.24775}
{"CAS":"57-09-0","Substance Name":"Hexadecyltrimethylammonium bromide","IUPAC Name":"N,N,N-Trimethylhexadecan-1-aminium bromide","Molecular Formula":"C19H42BrN","SMILES":"[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C","InChI":"InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1","InChIKey":"LZZYPRNAOMGNLH-UHFFFAOYSA-M","Average Mass":364.456,"Monoisotopic Mass":363.25006}
{"CAS":"2373-84-4","Substance Name":"Ethallobarbital","IUPAC Name":"5-Ethyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C9H12N2O3","SMILES":"CCC1(CC=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)","InChIKey":"QPADNTZLUBYNEN-UHFFFAOYSA-N","Average Mass":196.206,"Monoisotopic Mass":196.08479}
{"CAS":"28319-77-9","Substance Name":"Choline glycerophosphate","IUPAC Name":"(2R)-2,3-Dihydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate","Molecular Formula":"C8H20NO6P","SMILES":"C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO","InChI":"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1","InChIKey":"SUHOQUVVVLNYQR-MRVPVSSYSA-N","Average Mass":257.223,"Monoisotopic Mass":257.10282}
{"CAS":"89796-99-6","Substance Name":"Aceclofenac","IUPAC Name":"({[2-(2,6-Dichloroanilino)phenyl]acetyl}oxy)acetic acid","Molecular Formula":"C16H13Cl2NO4","SMILES":"OC(=O)COC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1","InChI":"InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)","InChIKey":"MNIPYSSQXLZQLJ-UHFFFAOYSA-N","Average Mass":354.18,"Monoisotopic Mass":353.02216}
{"CAS":"364-98-7","Substance Name":"Diazoxide","IUPAC Name":"7-Chloro-3-methyl-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione","Molecular Formula":"C8H7ClN2O2S","SMILES":"CC1=NC2=CC=C(Cl)C=C2S(=O)(=O)N1","InChI":"InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)","InChIKey":"GDLBFKVLRPITMI-UHFFFAOYSA-N","Average Mass":230.67,"Monoisotopic Mass":229.99168}
{"CAS":"30097-06-4","Substance Name":"Tidiacic","IUPAC Name":"1,3-Thiazolidine-2,4-dicarboxylic acid","Molecular Formula":"C5H7NO4S","SMILES":"OC(=O)C1CSC(N1)C(O)=O","InChI":"InChI=1/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)","InChIKey":"DAXBISKSIDBYEU-UHFFFAOYSA-N","Average Mass":177.17,"Monoisotopic Mass":177.00958}
{"CAS":"37452-43-0","Substance Name":"Polyestriol phosphate"}
{"CAS":"2201-19-6","Substance Name":"N,N-Diethyl-1-phenylcyclohexanamine","IUPAC Name":"N-Ethyl-N-(1-phenylethyl)cyclohexanamine","Molecular Formula":"C16H25N","SMILES":"CCN(C(C)C1=CC=CC=C1)C1CCCCC1","InChI":"InChI=1/C16H25N/c1-3-17(16-12-8-5-9-13-16)14(2)15-10-6-4-7-11-15/h4,6-7,10-11,14,16H,3,5,8-9,12-13H2,1-2H3","InChIKey":"MGHQRFFBZCQPGZ-UHFFFAOYSA-N","Average Mass":231.383,"Monoisotopic Mass":231.1987}
{"CAS":"127373-66-4","Substance Name":"Sivelestat","IUPAC Name":"N-[2-({4-[(2,2-Dimethylpropanoyl)oxy]benzene-1-sulfonyl}amino)benzoyl]glycine","Molecular Formula":"C20H22N2O7S","SMILES":"CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=C1C(=O)NCC(O)=O","InChI":"InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)","InChIKey":"BTGNGJJLZOIYID-UHFFFAOYSA-N","Average Mass":434.46,"Monoisotopic Mass":434.11477}
{"CAS":"157716-52-4","Substance Name":"Perifosine","IUPAC Name":"1,1-Dimethylpiperidin-1-ium-4-yl octadecyl phosphate","Molecular Formula":"C25H52NO4P","SMILES":"CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1","InChI":"InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3","InChIKey":"SZFPYBIJACMNJV-UHFFFAOYSA-N","Average Mass":461.668,"Monoisotopic Mass":461.3634}
{"CAS":"6407-17-6","Substance Name":"beta-Chloro-N,N-dimethylbenzeneethanamine","IUPAC Name":"2-Chloro-N,N-dimethyl-2-phenylethan-1-amine","Molecular Formula":"C10H14ClN","SMILES":"CN(C)CC(Cl)C1=CC=CC=C1","InChI":"InChI=1/C10H14ClN/c1-12(2)8-10(11)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3","InChIKey":"BHDHMUNVUMGSIY-UHFFFAOYSA-N","Average Mass":183.68,"Monoisotopic Mass":183.08148}
{"CAS":"138-56-7","Substance Name":"Trimethobenzamide","IUPAC Name":"N-({4-[2-(Dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide","Molecular Formula":"C21H28N2O5","SMILES":"COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1","InChI":"InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)","InChIKey":"FEZBIKUBAYAZIU-UHFFFAOYSA-N","Average Mass":388.464,"Monoisotopic Mass":388.19982}
{"CAS":"2921-20-2","Substance Name":"Tetradecylthioacetic acid","IUPAC Name":"(Tetradecylsulfanyl)acetic acid","Molecular Formula":"C16H32O2S","SMILES":"CCCCCCCCCCCCCCSCC(O)=O","InChI":"InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)","InChIKey":"IPBCWPPBAWQYOO-UHFFFAOYSA-N","Average Mass":288.49,"Monoisotopic Mass":288.2123}
{"CAS":"79952-42-4","Substance Name":"Monacolin J","Molecular Formula":"C19H28O4","SMILES":"[H][C@]12[C@@H](O)C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1","InChI":"InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1","InChIKey":"ZDFOBOYQVYMVCW-IRUSZSJRSA-N","Average Mass":320.429,"Monoisotopic Mass":320.19876}
{"CAS":"128607-22-7","Substance Name":"Ospemifene","Molecular Formula":"C24H23ClO2","SMILES":"OCCOC1=CC=C(C=C1)C(=C(\\CCCl)C1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-","InChIKey":"LUMKNAVTFCDUIE-VHXPQNKSSA-N","Average Mass":378.9,"Monoisotopic Mass":378.13866}
{"CAS":"7789-43-7","Substance Name":"Cobalt(II) bromide","IUPAC Name":"Cobalt(2+) dibromide","Molecular Formula":"Br2Co","SMILES":"Br[Co]Br","InChI":"InChI=1S/2BrH.Co/h2*1H;/q;;+2/p-2","InChIKey":"BZRRQSJJPUGBAA-UHFFFAOYSA-L","Average Mass":218.741,"Monoisotopic Mass":216.76987}
{"CAS":"111897-93-9","Substance Name":"8-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-1-benzothiopyran-4-ol","IUPAC Name":"8-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-1-benzothiopyran-4-ol","Molecular Formula":"C16H25NO3S","SMILES":"CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2O","InChI":"InChI=1S/C16H25NO3S/c1-16(2,3)17-9-11(18)10-20-14-6-4-5-12-13(19)7-8-21-15(12)14/h4-6,11,13,17-19H,7-10H2,1-3H3","InChIKey":"RVGKVEPDZHPSBE-UHFFFAOYSA-N","Average Mass":311.44,"Monoisotopic Mass":311.15551}
{"CAS":"25198-22-5","Substance Name":"C.I. Basic Red 18","IUPAC Name":"2-[{4-[(2-Chloro-4-nitrophenyl)diazenyl]phenyl}(ethyl)amino]-N,N,N-trimethylethan-1-aminium chloride","Molecular Formula":"C19H25Cl2N5O2","SMILES":"[Cl-].CCN(CC[N+](C)(C)C)C1=CC=C(C=C1)N=NC1=CC=C(C=C1Cl)[N+]([O-])=O","InChI":"InChI=1S/C19H25ClN5O2.ClH/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20;/h6-11,14H,5,12-13H2,1-4H3;1H/q+1;/p-1","InChIKey":"ZFRUNHQZTYGGDY-UHFFFAOYSA-M","Average Mass":426.34,"Monoisotopic Mass":425.13853}
{"CAS":"31063-73-7","Substance Name":"Diatoxanthin","IUPAC Name":"(3R,3'R)-7',8'-Didehydro-beta,beta-carotene-3,3'-diol","Molecular Formula":"C40H54O2","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)C#CC1=C(C)C[C@@H](O)CC1(C)C","InChI":"InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1","InChIKey":"HNYJHQMUSVNWPV-DRCJTWAYSA-N","Average Mass":566.87,"Monoisotopic Mass":566.41238}
{"CAS":"17605-67-3","Substance Name":"(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol","Molecular Formula":"C29H48O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C/C)C(C)C","InChI":"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1","InChIKey":"OSELKOCHBMDKEJ-JUGJNGJRSA-N","Average Mass":412.702,"Monoisotopic Mass":412.37052}
{"CAS":"36564-41-7","Substance Name":"Gorgostane","Molecular Formula":"C30H52","SMILES":"[H][C@@]1(C[C@]1(C)[C@H](C)C(C)C)[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C","InChI":"InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1","InChIKey":"HMDSENZCYXUARJ-YTJYYLLXSA-N","Average Mass":412.746,"Monoisotopic Mass":412.4069}
{"CAS":"12027-67-7","Substance Name":"Ammonium molybdate"}
{"CAS":"13824-36-7","Substance Name":"Difluorosilane","IUPAC Name":"Difluorosilane","Molecular Formula":"F2H2Si","SMILES":"F[SiH2]F","InChI":"InChI=1S/F2H2Si/c1-3-2/h3H2","InChIKey":"PUUOOWSPWTVMDS-UHFFFAOYSA-N","Average Mass":68.098,"Monoisotopic Mass":67.98938}
{"CAS":"84575-08-6","Substance Name":"Riccardin C","Molecular Formula":"C28H24O4","SMILES":"OC1=CC=C2C(CCC3=CC=C(OC4=CC(CCC5=CC(O)=C2C=C5)=CC=C4O)C=C3)=C1","InChI":"InChI=1S/C28H24O4/c29-22-9-13-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-26(28)30)2-1-19-6-12-25(24)27(31)15-19/h4-7,9-17,29-31H,1-3,8H2","InChIKey":"JMKSVONWZFVEAI-UHFFFAOYSA-N","Average Mass":424.496,"Monoisotopic Mass":424.16746}
{"CAS":"113-73-5","Substance Name":"Gramicidin S","IUPAC Name":"Cyclo(L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl)","Molecular Formula":"C60H92N12O10","SMILES":"[H][C@@]12CCCN1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@]1([H])CCCN1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C","InChI":"InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1","InChIKey":"IUAYMJGZBVDSGL-XNNAEKOYSA-N","Average Mass":1141.47,"Monoisotopic Mass":1140.70594}
{"CAS":"563-83-7","Substance Name":"Propanamide, 2-methyl-","IUPAC Name":"2-Methylpropanamide","Molecular Formula":"C4H9NO","SMILES":"CC(C)C(N)=O","InChI":"InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)","InChIKey":"WFKAJVHLWXSISD-UHFFFAOYSA-N","Average Mass":87.122,"Monoisotopic Mass":87.06841}
{"CAS":"586-60-7","Substance Name":"Dyclonine","IUPAC Name":"1-(4-Butoxyphenyl)-3-(piperidin-1-yl)propan-1-one","Molecular Formula":"C18H27NO2","SMILES":"CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1","InChI":"InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3","InChIKey":"BZEWSEKUUPWQDQ-UHFFFAOYSA-N","Average Mass":289.419,"Monoisotopic Mass":289.20418}
{"CAS":"207740-39-4","Substance Name":"2-[2,5-Dimethoxy-4-(propylsulfanyl)phenyl]-N-hydroxyethan-1-amine","IUPAC Name":"2-[2,5-Dimethoxy-4-(propylsulfanyl)phenyl]-N-hydroxyethan-1-amine","Molecular Formula":"C13H21NO3S","SMILES":"CCCSC1=C(OC)C=C(CCNO)C(OC)=C1","InChI":"InChI=1S/C13H21NO3S/c1-4-7-18-13-9-11(16-2)10(5-6-14-15)8-12(13)17-3/h8-9,14-15H,4-7H2,1-3H3","InChIKey":"ASTNLROMDNGJLS-UHFFFAOYSA-N","Average Mass":271.38,"Monoisotopic Mass":271.12421}
{"CAS":"303149-14-6","Substance Name":"HT-2157","Molecular Formula":"C21H13F3N2O","SMILES":"FC(F)(F)C1=CC=CC(=C1)\\N=C1\\C(=O)N(C2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1S/C21H13F3N2O/c22-21(23,24)14-7-6-8-15(13-14)25-19-17-11-4-5-12-18(17)26(20(19)27)16-9-2-1-3-10-16/h1-13H/b25-19+","InChIKey":"TXCGMRVPXUBHAL-NCELDCMTSA-N","Average Mass":366.343,"Monoisotopic Mass":366.098}
{"CAS":"14451-01-5","Substance Name":"triazane","IUPAC Name":"Triazane","Molecular Formula":"H5N3","SMILES":"NNN","InChI":"InChI=1S/H5N3/c1-3-2/h3H,1-2H2","InChIKey":"PYHOFAHZHOBVGV-UHFFFAOYSA-N","Average Mass":47.061,"Monoisotopic Mass":47.04835}
{"CAS":"534-22-5","Substance Name":"2-Methylfuran","IUPAC Name":"2-Methylfuran","Molecular Formula":"C5H6O","SMILES":"CC1=CC=CO1","InChI":"InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3","InChIKey":"VQKFNUFAXTZWDK-UHFFFAOYSA-N","Average Mass":82.102,"Monoisotopic Mass":82.04187}
{"CAS":"23582-83-4","Substance Name":"5-dehydroepisterol","IUPAC Name":"Ergosta-5,7,24(28)-trien-3beta-ol","Molecular Formula":"C28H44O","SMILES":"CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1","InChIKey":"ZEPNVCGPJXYABB-LOIOQLKMSA-N","Average Mass":396.659,"Monoisotopic Mass":396.33922}
{"CAS":"23288-61-1","Substance Name":"Pertechnetate labeled with technetium 99","Molecular Formula":"O4[99Tc]","SMILES":"O=[99Tc-](=O)(=O)=O","InChI":"InChI=1S/4O.Tc/q;;;;-1/i;;;;1+2","InChIKey":"BEQYMMHYYJLZRK-INZTZQCYSA-N","Average Mass":162.903,"Monoisotopic Mass":162.88646}
{"CAS":"96895-25-9","Substance Name":"Nyasol","Molecular Formula":"C17H16O2","SMILES":"OC1=CC=C(\\C=C/[C@@H](C=C)C2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m1/s1","InChIKey":"VEAUNWQYYMXIRB-JHAQOBCDSA-N","Average Mass":252.313,"Monoisotopic Mass":252.11503}
{"CAS":"308123-60-6","Substance Name":"18-methoxycoronaridine","IUPAC Name":"Methyl (5xi)-21-methoxy-6xi-ibogamine-18-carboxylate","Molecular Formula":"C22H28N2O3","SMILES":"[H]C12C[C@H](CCOC)C3([H])N(C1)CCC1=C(NC4=CC=CC=C14)[C@@]3(C2)C(=O)OC","InChI":"InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20?,22+/m0/s1","InChIKey":"DTJQBBHYRQYDEG-YHIIEBRDSA-N","Average Mass":368.477,"Monoisotopic Mass":368.20999}
{"CAS":"58691-01-3","Substance Name":"Naloxol","Molecular Formula":"C19H23NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@H](C4)[C@]1(O)CCC2O","InChI":"InChI=1S/C19H23NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,13-14,17,21-23H,1,5-10H2/t13?,14-,17+,18+,19-/m1/s1","InChIKey":"HMWHERQFMBEHNG-DMOGFEGYSA-N","Average Mass":329.396,"Monoisotopic Mass":329.16271}
{"CAS":"29884-49-9","Substance Name":"3-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]-5-hydroxyphenyl beta-D-glucopyranoside","Molecular Formula":"C20H22O9","SMILES":"OC[C@H]1O[C@@H](OC2=CC(O)=CC(\\C=C\\C3=CC=C(O)C(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1","InChIKey":"PERPNFLGJXUDDW-CUYWLFDKSA-N","Average Mass":406.387,"Monoisotopic Mass":406.12638}
{"CAS":"12301-79-0","Substance Name":"Chlorooxidanyl","IUPAC Name":"Chlorooxidanyl","Molecular Formula":"ClO","SMILES":"[O]Cl","InChI":"InChI=1S/ClO/c1-2","InChIKey":"NHYCGSASNAIGLD-UHFFFAOYSA-N","Average Mass":51.45,"Monoisotopic Mass":50.96377}
{"CAS":"51771-52-9","Substance Name":"Simmondsin","Molecular Formula":"C16H25NO9","SMILES":"[H][C@@]1(O[C@@H]2C[C@H](OC)[C@H](OC)[C@@H](O)\\C2=C\\C#N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1","InChIKey":"KURSRHBVYUACKS-XGYNEUJOSA-N","Average Mass":375.374,"Monoisotopic Mass":375.15293}
{"CAS":"2519-30-4","Substance Name":"Black PN","IUPAC Name":"Sodium 4-acetamido-5-hydroxynaphthalene-1,7-disulfonate 5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (4/1/1)","Molecular Formula":"C28H19N3Na4O14S4","SMILES":"[Na+].[Na+].[Na+].[Na+].CC(=O)NC1=C2C(O)=CC(=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O.[O-]S(=O)(=O)C1=CC=C(C=C1)N=NC1=C2C=CC(=CC2=CC=C1)S([O-])(=O)=O","InChI":"InChI=1S/C16H12N2O6S2.C12H11NO8S2.4Na/c19-25(20,21)13-6-4-12(5-7-13)17-18-16-3-1-2-11-10-14(26(22,23)24)8-9-15(11)16;1-6(14)13-9-2-3-11(23(19,20)21)8-4-7(22(16,17)18)5-10(15)12(8)9;;;;/h1-10H,(H,19,20,21)(H,22,23,24);2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21);;;;/q;;4*+1/p-4","InChIKey":"ZRDNZZOXAHYNSK-UHFFFAOYSA-J","Average Mass":841.67,"Monoisotopic Mass":840.93406}
{"CAS":"582-25-2","Substance Name":"Potassium benzoate","IUPAC Name":"Potassium benzoate","Molecular Formula":"C7H5KO2","SMILES":"[K+].[O-]C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H6O2.K/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1","InChIKey":"XAEFZNCEHLXOMS-UHFFFAOYSA-M","Average Mass":160.213,"Monoisotopic Mass":159.99266}
{"CAS":"90-15-3","Substance Name":"1-Naphthol","IUPAC Name":"Naphthalen-1-ol","Molecular Formula":"C10H8O","SMILES":"OC1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H","InChIKey":"KJCVRFUGPWSIIH-UHFFFAOYSA-N","Average Mass":144.173,"Monoisotopic Mass":144.05751}
{"CAS":"76326-31-3","Substance Name":"2-Amino-5-phosphopentanoic acid","IUPAC Name":"5-Phosphononorvaline","Molecular Formula":"C5H12NO5P","SMILES":"NC(CCCP(O)(O)=O)C(O)=O","InChI":"InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)","InChIKey":"VOROEQBFPPIACJ-UHFFFAOYSA-N","Average Mass":197.127,"Monoisotopic Mass":197.04531}
{"CAS":"18424-68-5","Substance Name":"Cyclohexane-1,2,3,4-tetrol","IUPAC Name":"Cyclohexane-1,2,3,4-tetrol","Molecular Formula":"C6H12O4","SMILES":"OC1CCC(O)C(O)C1O","InChI":"InChI=1S/C6H12O4/c7-3-1-2-4(8)6(10)5(3)9/h3-10H,1-2H2","InChIKey":"WESBWDZFWNIVRV-UHFFFAOYSA-N","Average Mass":148.158,"Monoisotopic Mass":148.07356}
{"CAS":"32619-42-4","Substance Name":"Oleuropein","IUPAC Name":"Methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate","Molecular Formula":"C25H32O13","SMILES":"[H][C@@]1(O[C@@H]2OC=C([C@@H](CC(=O)OCCC3=CC(O)=C(O)C=C3)\\C2=C/C)C(=O)OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1","InChIKey":"RFWGABANNQMHMZ-ZCHJGGQASA-N","Average Mass":540.518,"Monoisotopic Mass":540.18429}
{"CAS":"87616-84-0","Substance Name":"Growth hormone releasing hexapeptide","IUPAC Name":"L-Histidyl-D-tryptophyl-L-alanyl-L-tryptophyl-D-phenylalanyl-L-lysinamide","Molecular Formula":"C46H56N12O6","SMILES":"C[C@H](NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(N)=O","InChI":"InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/t27-,34-,37-,38+,39+,40-/m0/s1","InChIKey":"WZHKXNSOCOQYQX-FUAFALNISA-N","Average Mass":873.032,"Monoisotopic Mass":872.44458}
{"CAS":"7789-68-6","Substance Name":"Titanium tetrabromide","IUPAC Name":"Titanium(4+) tetrabromide","Molecular Formula":"Br4Ti","SMILES":"Br[Ti](Br)(Br)Br","InChI":"InChI=1S/4BrH.Ti/h4*1H;/q;;;;+4/p-4","InChIKey":"UBZYKBZMAMTNKW-UHFFFAOYSA-J","Average Mass":367.483,"Monoisotopic Mass":363.62129}
{"CAS":"18524-94-2","Substance Name":"Methyl 1-(hexopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate","IUPAC Name":"Methyl (1S,4aS,6S,7R,7aS)-1-(hexopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate","Molecular Formula":"C17H26O10","SMILES":"[H][C@]1(O)C[C@]2([H])C(=CO[C@@]([H])(OC3([H])OC([H])(CO)C([H])(O)C([H])(O)C3([H])O)[C@]2([H])[C@@]1([H])C)C(=O)OC","InChI":"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10?,11+,12?,13?,14?,16-,17?/m0/s1","InChIKey":"AMBQHHVBBHTQBF-PTGPOGFDSA-N","Average Mass":390.385,"Monoisotopic Mass":390.1526}
{"CAS":"132741-81-2","Substance Name":"5,6-Methylenedioxy-2-aminoindan","IUPAC Name":"6,7-Dihydro-2H,5H-indeno[5,6-d][1,3]dioxol-6-amine","Molecular Formula":"C10H11NO2","SMILES":"NC1CC2=CC3=C(OCO3)C=C2C1","InChI":"InChI=1S/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2","InChIKey":"FQDRMHHCWZAXJM-UHFFFAOYSA-N","Average Mass":177.203,"Monoisotopic Mass":177.07898}
{"CAS":"7787-47-5","Substance Name":"Beryllium chloride","IUPAC Name":"Beryllium dichloride","Molecular Formula":"BeCl2","SMILES":"Cl[Be]Cl","InChI":"InChI=1S/Be.2ClH/h;2*1H/q+2;;/p-2","InChIKey":"LWBPNIJBHRISSS-UHFFFAOYSA-L","Average Mass":79.91,"Monoisotopic Mass":78.94989}
{"CAS":"2141-17-5","Substance Name":"4,17beta-Dihydroxy-4-androstene-3-one","IUPAC Name":"4,17beta-Dihydroxyandrost-4-en-3-one","Molecular Formula":"C19H28O3","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C","InChI":"InChI=1S/C19H28O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,16,21-22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1","InChIKey":"BQOIJSIMMIDHMO-FBPKJDBXSA-N","Average Mass":304.43,"Monoisotopic Mass":304.20385}
{"CAS":"2835-81-6","Substance Name":"Butanoic acid, 2-amino-","IUPAC Name":"2-Aminobutanoic acid","Molecular Formula":"C4H9NO2","SMILES":"CCC(N)C(O)=O","InChI":"InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","InChIKey":"QWCKQJZIFLGMSD-UHFFFAOYSA-N","Average Mass":103.121,"Monoisotopic Mass":103.06333}
{"CAS":"12148-71-9","Substance Name":"Bis[(1,5-cyclooctadiene)(methanolato)iridium]","Molecular Formula":"C18H30Ir2O2","SMILES":"[Ir+]12345(*)[O-]([Ir+]678(*)([O-]1C)C1=C6CCC7=C8CC1)C.C1CC2=C3CCC4=C51 |lp:2:3,5:3,m:1:22.23.16.17.18.19.20.21,4:8.7.14.13.12.11.10.9,C:5.5,5.4,2.2,2.1,18.22,23.30,8.9,11.13,22.28,19.24,7.7,12.15,1.0,4.3|","Average Mass":662.87,"Monoisotopic Mass":664.15042}
{"CAS":"14900-04-0","Substance Name":"Triiodide ion","Molecular Formula":"I3","SMILES":"I[I-]I","InChI":"InChI=1S/I3/c1-3-2/q-1","InChIKey":"WRTMQOHKMFDUKX-UHFFFAOYSA-N","Average Mass":380.71396,"Monoisotopic Mass":380.71396}
{"CAS":"75-85-4","Substance Name":"2-Methyl-2-butanol","IUPAC Name":"2-Methylbutan-2-ol","Molecular Formula":"C5H12O","SMILES":"CCC(C)(C)O","InChI":"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3","InChIKey":"MSXVEPNJUHWQHW-UHFFFAOYSA-N","Average Mass":88.15,"Monoisotopic Mass":88.08881}
{"CAS":"50-49-7","Substance Name":"Imipramine","IUPAC Name":"3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine","Molecular Formula":"C19H24N2","SMILES":"CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12","InChI":"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3","InChIKey":"BCGWQEUPMDMJNV-UHFFFAOYSA-N","Average Mass":280.415,"Monoisotopic Mass":280.19395}
{"CAS":"1239943-76-0","Substance Name":"Methoxetamine","IUPAC Name":"2-(Ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one","Molecular Formula":"C15H21NO2","SMILES":"CCNC1(CCCCC1=O)C1=CC=CC(OC)=C1","InChI":"InChI=1/C15H21NO2/c1-3-16-15(10-5-4-9-14(15)17)12-7-6-8-13(11-12)18-2/h6-8,11,16H,3-5,9-10H2,1-2H3","InChIKey":"LPKTWLVEGBNOOX-UHFFFAOYSA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"5006-97-3","Substance Name":"Lithium bicarbonate","IUPAC Name":"Lithium hydrogen carbonate","Molecular Formula":"CHLiO3","SMILES":"[Li+].OC([O-])=O","InChI":"InChI=1S/CH2O3.Li/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1","InChIKey":"HQRPHMAXFVUBJX-UHFFFAOYSA-M","Average Mass":67.96,"Monoisotopic Mass":68.00857}
{"CAS":"17673-25-5","Substance Name":"Phorbol","IUPAC Name":"(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-Tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one","Molecular Formula":"C20H28O6","SMILES":"C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C","InChI":"InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1","InChIKey":"QGVLYPPODPLXMB-UBTYZVCOSA-N","Average Mass":364.438,"Monoisotopic Mass":364.18859}
{"CAS":"126-14-7","Substance Name":"Sucrose octaacetate","IUPAC Name":"1,3,4,6-Tetra-O-acetyl-beta-D-fructofuranosyl 2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranoside","Molecular Formula":"C28H38O19","SMILES":"[H][C@]1(O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O","InChI":"InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1","InChIKey":"ZIJKGAXBCRWEOL-SAXBRCJISA-N","Average Mass":678.593,"Monoisotopic Mass":678.20073}
{"CAS":"1026791-61-6","Substance Name":"ORG-26576","Molecular Formula":"C11H12N2O2","SMILES":"[H][C@@]12CCCN1C(=O)C1=CC=CN=C1OC2","InChI":"InChI=1S/C11H12N2O2/c14-11-9-4-1-5-12-10(9)15-7-8-3-2-6-13(8)11/h1,4-5,8H,2-3,6-7H2/t8-/m0/s1","InChIKey":"FIKUEZUFASUKAH-QMMMGPOBSA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"552-79-4","Substance Name":"(-)-Methylephedrine","IUPAC Name":"(1R,2S)-2-(Dimethylamino)-1-phenylpropan-1-ol","Molecular Formula":"C11H17NO","SMILES":"C[C@@H]([C@H](O)C1=CC=CC=C1)N(C)C","InChI":"InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1","InChIKey":"FMCGSUUBYTWNDP-ONGXEEELSA-N","Average Mass":179.263,"Monoisotopic Mass":179.13101}
{"CAS":"7772-94-3","Substance Name":".beta.-D-Mannopyranose, 2-(acetylamino)-2-deoxy-","IUPAC Name":"2-Acetamido-2-deoxy-beta-D-mannopyranose","Molecular Formula":"C8H15NO6","SMILES":"CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1","InChIKey":"OVRNDRQMDRJTHS-OZRXBMAMSA-N","Average Mass":221.209,"Monoisotopic Mass":221.08994}
{"CAS":"3275-64-7","Substance Name":"Desoxymethyltestosterone","IUPAC Name":"17alpha-Methyl-5alpha-androst-2-en-17beta-ol","Molecular Formula":"C20H32O","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC=CC[C@]12C","InChI":"InChI=1S/C20H32O/c1-18-11-5-4-6-14(18)7-8-15-16(18)9-12-19(2)17(15)10-13-20(19,3)21/h4-5,14-17,21H,6-13H2,1-3H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1","InChIKey":"FRVHJVATKMIOPQ-PAPWGAKMSA-N","Average Mass":288.475,"Monoisotopic Mass":288.24532}
{"CAS":"370-86-5","Substance Name":"Carbonyl cyanide p-trifluoromethoxyphenylhydrazone","IUPAC Name":"[4-(Trifluoromethoxy)phenyl]carbonohydrazonoyl dicyanide","Molecular Formula":"C10H5F3N4O","SMILES":"FC(F)(F)OC1=CC=C(NN=C(C#N)C#N)C=C1","InChI":"InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H","InChIKey":"BMZRVOVNUMQTIN-UHFFFAOYSA-N","Average Mass":254.172,"Monoisotopic Mass":254.04155}
{"CAS":"2040-73-5","Substance Name":"Cyclooctadecanonaene","Molecular Formula":"C18H18","SMILES":"C1=CC=CC=CC=CC=CC=CC=CC=CC=C1","InChI":"InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,15-13+,16-14+,17-15+,18-16+,18-17-","InChIKey":"STQWAGYDANTDNA-DWSNDWDZSA-N","Average Mass":234.342,"Monoisotopic Mass":234.14085}
{"CAS":"NOCAS_860989","Substance Name":"4-Hydroxynon-2-enal","IUPAC Name":"4-Hydroxynon-2-enal","Molecular Formula":"C9H16O2","SMILES":"CCCCCC(O)C=CC=O","InChI":"InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3","InChIKey":"JVJFIQYAHPMBBX-UHFFFAOYSA-N","Average Mass":156.225,"Monoisotopic Mass":156.11503}
{"CAS":"547-75-1","Substance Name":"Hyocholic acid","IUPAC Name":"3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid","Molecular Formula":"C24H40O5","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O","InChI":"InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1","InChIKey":"DKPMWHFRUGMUKF-KWXDGCAGSA-N","Average Mass":408.579,"Monoisotopic Mass":408.28757}
{"CAS":"762-05-0","Substance Name":"3,10-Dihydroxydecanoic acid","Molecular Formula":"C10H20O4","SMILES":"OCCCCCCCCC(O)C(O)=O","InChI":"InChI=1/C10H20O4/c11-8-6-4-2-1-3-5-7-9(12)10(13)14/h9,11-12H,1-8H2,(H,13,14)","InChIKey":"VWDIPHMLEMITKG-UHFFFAOYNA-N","Average Mass":204.266,"Monoisotopic Mass":204.13616}
{"CAS":"7440-27-9","Substance Name":"Terbium","IUPAC Name":"Terbium","Molecular Formula":"Tb","SMILES":"[Tb]","InChI":"InChI=1S/Tb","InChIKey":"GZCRRIHWUXGPOV-UHFFFAOYSA-N","Average Mass":158.92535,"Monoisotopic Mass":158.92535}
{"CAS":"71010-52-1","Substance Name":"Gellan gum"}
{"CAS":"54-04-6","Substance Name":"Mescaline","IUPAC Name":"2-(3,4,5-Trimethoxyphenyl)ethan-1-amine","Molecular Formula":"C11H17NO3","SMILES":"COC1=CC(CCN)=CC(OC)=C1OC","InChI":"InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3","InChIKey":"RHCSKNNOAZULRK-UHFFFAOYSA-N","Average Mass":211.261,"Monoisotopic Mass":211.12084}
{"CAS":"104-31-4","Substance Name":"Benzonatate","IUPAC Name":"2,5,8,11,14,17,20,23,26-Nonaoxaoctacosan-28-yl 4-(butylamino)benzoate","Molecular Formula":"C30H53NO11","SMILES":"CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC","InChI":"InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3","InChIKey":"MAFMQEKGGFWBAB-UHFFFAOYSA-N","Average Mass":603.75,"Monoisotopic Mass":603.36186}
{"CAS":"1300-73-8","Substance Name":"Dimethylaniline","SMILES":"C*.C*.NC1=CC=CC=C1 |c:5,7,t:3,lp:4:1,m:1:9.10,3:6.7.8.9|"}
{"CAS":"72490-01-8","Substance Name":"Fenoxycarb","IUPAC Name":"Ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate","Molecular Formula":"C17H19NO4","SMILES":"CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)","InChIKey":"HJUFTIJOISQSKQ-UHFFFAOYSA-N","Average Mass":301.342,"Monoisotopic Mass":301.13141}
{"CAS":"12053-39-3","Substance Name":"Chromium telluride (Cr2Te3)"}
{"CAS":"820233-74-7","Substance Name":"Tungsten (III) Oxide"}
{"CAS":"149-30-4","Substance Name":"2-Mercaptobenzothiazole","IUPAC Name":"1,3-Benzothiazole-2-thiol","Molecular Formula":"C7H5NS2","SMILES":"SC1=NC2=C(S1)C=CC=C2","InChI":"InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)","InChIKey":"YXIWHUQXZSMYRE-UHFFFAOYSA-N","Average Mass":167.24,"Monoisotopic Mass":166.98634}
{"CAS":"3736-81-0","Substance Name":"Diloxanide furoate","IUPAC Name":"4-[(Dichloroacetyl)(methyl)amino]phenyl furan-2-carboxylate","Molecular Formula":"C14H11Cl2NO4","SMILES":"CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1","InChI":"InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3","InChIKey":"BDYYDXJSHYEDGB-UHFFFAOYSA-N","Average Mass":328.15,"Monoisotopic Mass":327.00651}
{"CAS":"521-61-9","Substance Name":"Physcione","IUPAC Name":"1,8-Dihydroxy-3-methoxy-6-methylanthracene-9,10-dione","Molecular Formula":"C16H12O5","SMILES":"COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1O)C2=O","InChI":"InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3","InChIKey":"FFWOKTFYGVYKIR-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"NOCAS_1015631","Substance Name":"Offretite"}
{"CAS":"91556-75-1","Substance Name":"2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane","IUPAC Name":"2-(Pyridin-3-yl)-1-azabicyclo[2.2.2]octane","Molecular Formula":"C12H16N2","SMILES":"C1CN2CCC1CC2C1=CN=CC=C1","InChI":"InChI=1/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2","InChIKey":"YJYPZLAZNIGNRP-UHFFFAOYSA-N","Average Mass":188.274,"Monoisotopic Mass":188.13135}
{"CAS":"603-61-2","Substance Name":"Tamarixetin","IUPAC Name":"3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O7","SMILES":"COC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3","InChIKey":"FPLMIPQZHHQWHN-UHFFFAOYSA-N","Average Mass":316.265,"Monoisotopic Mass":316.0583}
{"CAS":"183204-74-2","Substance Name":"Tipiracil","Molecular Formula":"C9H11ClN4O2","SMILES":"ClC1=C(CN2CCCC2=N)NC(=O)NC1=O","InChI":"InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)","InChIKey":"QQHMKNYGKVVGCZ-UHFFFAOYSA-N","Average Mass":242.66,"Monoisotopic Mass":242.05705}
{"CAS":"873857-62-6","Substance Name":"Fidaxomicin","IUPAC Name":"(2R,3S,4S,5S,6R)-6-({(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-({(2R,3S,4R,5S)-3,4-Dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl}oxy)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimet\nhyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl}methoxy)-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate (non-preferred name)","Molecular Formula":"C52H74Cl2O18","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](CC)\\C=C(C)\\[C@@H](O)C\\C=C\\C=C(CO[C@@H]3O[C@H](C)[C@@H](OC(=O)C4=C(CC)C(Cl)=C(O)C(Cl)=C4O)[C@H](O)[C@@H]3OC)\\C(=O)O[C@@H](C\\C=C(/C)\\C=C2/C)[C@@H](C)O)OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1","InChIKey":"ZVGNESXIJDCBKN-UUEYKCAUSA-N","Average Mass":1058.05,"Monoisotopic Mass":1056.42522}
{"CAS":"551-68-8","Substance Name":"D-Psicose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1","InChIKey":"BJHIKXHVCXFQLS-PUFIMZNGSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"NOCAS_42640","Substance Name":"ABT-263","IUPAC Name":"4-{4-[(4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro[1,1'-biphenyl]-2-yl)methyl]piperazin-1-yl}-N-[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sul\nfonyl]benzamide","Molecular Formula":"C47H55ClF3N5O6S3","SMILES":"CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC=C(N[C@H](CCN3CCOCC3)CSC3=CC=CC=C3)C(=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1","InChIKey":"JLYAXFNOILIKPP-KXQOOQHDSA-N","Average Mass":974.61,"Monoisotopic Mass":973.29551}
{"CAS":"7440-26-8","Substance Name":"Technetium","IUPAC Name":"Technetium","Molecular Formula":"Tc","SMILES":"[Tc]","InChI":"InChI=1S/Tc","InChIKey":"GKLVYJBZJHMRIY-UHFFFAOYSA-N","Average Mass":97,"Monoisotopic Mass":97}
{"CAS":"53179-07-0","Substance Name":"Nisoxetine","IUPAC Name":"3-(2-Methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine","Molecular Formula":"C17H21NO2","SMILES":"CNCCC(OC1=CC=CC=C1OC)C1=CC=CC=C1","InChI":"InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3","InChIKey":"ITJNARMNRKSWTA-UHFFFAOYSA-N","Average Mass":271.36,"Monoisotopic Mass":271.15723}
{"CAS":"37640-71-4","Substance Name":"Aprindine","IUPAC Name":"N~1~-(2,3-Dihydro-1H-inden-2-yl)-N~3~,N~3~-diethyl-N~1~-phenylpropane-1,3-diamine","Molecular Formula":"C22H30N2","SMILES":"CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3","InChIKey":"NZLBHDRPUJLHCE-UHFFFAOYSA-N","Average Mass":322.496,"Monoisotopic Mass":322.2409}
{"CAS":"640281-90-9","Substance Name":"Valopicitabine","IUPAC Name":"2'-C-Methyl-3'-O-L-valylcytidine","Molecular Formula":"C15H24N4O6","SMILES":"CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N)=NC2=O)[C@]1(C)O","InChI":"InChI=1S/C15H24N4O6/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22)/t8-,10+,11-,13-,15-/m1/s1","InChIKey":"TVRCRTJYMVTEFS-ICGCPXGVSA-N","Average Mass":356.379,"Monoisotopic Mass":356.16958}
{"CAS":"14987-04-3","Substance Name":"Magnesium trisilicate","IUPAC Name":"Dimagnesium dioxotrisiloxane-1,3,3,5-tetrakis(olate)","Molecular Formula":"Mg2O8Si3","SMILES":"[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O","InChI":"InChI=1S/2Mg.O8Si3/c;;1-9(2)7-11(5,6)8-10(3)4/q2*+2;-4","InChIKey":"GXGAKHNRMVGRPK-UHFFFAOYSA-N","Average Mass":260.857,"Monoisotopic Mass":259.86018}
{"CAS":"12146-37-1","Substance Name":"Tetracarbonyl(norbornadiene)molybdenum","IUPAC Name":"(2,3,5,6-eta)-Bicyclo[2.2.1]hepta-2,5-dienato(4-)tetrakis[(methylidyne-kappaC)oxidanium]molybdenum","Molecular Formula":"C11H8MoO4","SMILES":"[Mo].C#[O+].C#[O+].C#[O+].C#[O+].C1C2[C-]=[C-]C1[C-]=[C-]2","InChI":"InChI=1S/C7H4.4CHO.Mo/c1-2-7-4-3-6(1)5-7;4*1-2;/h6-7H,5H2;4*1H;/q-4;4*+1;","InChIKey":"XHZFGFBMTMJHED-UHFFFAOYSA-N","Average Mass":300.13,"Monoisotopic Mass":301.94766}
{"CAS":"12244-57-4","Substance Name":"Sodium aurothiomalate"}
{"CAS":"3463-92-1","Substance Name":"13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclotriacontane-3,16-dione","Molecular Formula":"C28H50N2O4","SMILES":"[H][C@]12CC[C@]([H])(OC(=O)CCCCCCC[C@]3([H])CC[C@]([H])(OC(=O)CCCCCCC1)[C@H](C)N3)[C@H](C)N2","InChI":"InChI=1/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/s2","InChIKey":"AMSCMASJCYVAIF-PBZHICBUNA-N","Average Mass":478.718,"Monoisotopic Mass":478.37706}
{"CAS":"82113-65-3","Substance Name":"1,1,1-Trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide","IUPAC Name":"1,1,1-Trifluoro-N-(trifluoromethanesulfonyl)methanesulfonamide","Molecular Formula":"C2HF6NO4S2","SMILES":"FC(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H","InChIKey":"ZXMGHDIOOHOAAE-UHFFFAOYSA-N","Average Mass":281.14,"Monoisotopic Mass":280.92512}
{"CAS":"184475-35-2","Substance Name":"Gefitinib","IUPAC Name":"N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine","Molecular Formula":"C22H24ClFN4O3","SMILES":"COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1","InChI":"InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)","InChIKey":"XGALLCVXEZPNRQ-UHFFFAOYSA-N","Average Mass":446.91,"Monoisotopic Mass":446.1521}
{"CAS":"492434-58-9","Substance Name":"(1S,2S)-3-(Methylamino)-2-(naphthalen-2-yl)-1-phenylpropan-1-ol","Molecular Formula":"C20H21NO","SMILES":"[H]C(CNC)([C@H](O)C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1S/C20H21NO/c1-21-14-19(20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-22H,14H2,1H3/t19-,20-/m1/s1","InChIKey":"RSZGIFQDUIROGN-WOJBJXKFSA-N","Average Mass":291.394,"Monoisotopic Mass":291.16231}
{"CAS":"2127-03-9","Substance Name":"2,2'-Dipyridyl disulfide","IUPAC Name":"2,2'-Disulfanediyldipyridine","Molecular Formula":"C10H8N2S2","SMILES":"S(SC1=CC=CC=N1)C1=CC=CC=N1","InChI":"InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H","InChIKey":"HAXFWIACAGNFHA-UHFFFAOYSA-N","Average Mass":220.31,"Monoisotopic Mass":220.01289}
{"CAS":"68-94-0","Substance Name":"Hypoxanthine","IUPAC Name":"3,7-Dihydro-6H-purin-6-one","Molecular Formula":"C5H4N4O","SMILES":"O=C1N=CNC2=C1NC=N2","InChI":"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","InChIKey":"FDGQSTZJBFJUBT-UHFFFAOYSA-N","Average Mass":136.114,"Monoisotopic Mass":136.03851}
{"CAS":"12354-84-6","Substance Name":"Pentamethylcyclopentadienyl iridium dichloride dimer","Molecular Formula":"C20H30Cl4Ir2","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Ir+3].[Ir+3].C[C-]1C(C)=C(C)C(C)=C1C.C[C-]1C(C)=C(C)C(C)=C1C","InChI":"InChI=1S/2C10H15.4ClH.2Ir/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;;/h2*1-5H3;4*1H;;/q2*-1;;;;;2*+3/p-4","InChIKey":"MMAGMBCAIFVRGJ-UHFFFAOYSA-J","Average Mass":796.69,"Monoisotopic Mass":796.03601}
{"CAS":"6032-29-7","Substance Name":"Pentan-2-ol","IUPAC Name":"Pentan-2-ol","Molecular Formula":"C5H12O","SMILES":"CCCC(C)O","InChI":"InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3","InChIKey":"JYVLIDXNZAXMDK-UHFFFAOYSA-N","Average Mass":88.15,"Monoisotopic Mass":88.08881}
{"CAS":"1997387-43-5","Substance Name":"N-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-N′-[(1S)-1-methyl-2-(3-thienyl)ethyl]urea","IUPAC Name":"N-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea","Molecular Formula":"C19H27N3O2S","SMILES":"C[C@@H](CC1=CSC=C1)NC(=O)NC[C@H](CC1=CC=C(O)C=C1)N(C)C","InChI":"InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1","InChIKey":"MEDBIJOVZJEMBI-YOEHRIQHSA-N","Average Mass":361.5,"Monoisotopic Mass":361.1824}
{"CAS":"24057-28-1","Substance Name":"Pyridine, 4-methylbenzenesulfonate","IUPAC Name":"4-Methylbenzene-1-sulfonic acid--pyridine (1/1)","Molecular Formula":"C12H13NO3S","SMILES":"C1=CC=NC=C1.CC1=CC=C(C=C1)S(O)(=O)=O","InChI":"InChI=1S/C7H8O3S.C5H5N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-5H","InChIKey":"ZDYVRSLAEXCVBX-UHFFFAOYSA-N","Average Mass":251.3,"Monoisotopic Mass":251.06161}
{"CAS":"12526-08-8","Substance Name":"Tritellurium dichloride"}
{"CAS":"21687-36-5","Substance Name":"Ethyl Mercury Ion","IUPAC Name":"Ethylmercury(1+)","Molecular Formula":"C2H5Hg","SMILES":"CC[Hg+]","InChI":"InChI=1S/C2H5.Hg/c1-2;/h1H2,2H3;/q;+1","InChIKey":"MJOUBOKSWBMNGQ-UHFFFAOYSA-N","Average Mass":229.65,"Monoisotopic Mass":231.00922}
{"CAS":"436-77-1","Substance Name":"Fangchinoline","IUPAC Name":"6,6',12-Trimethoxy-2,2'-dimethyl-1beta-berbaman-7-ol","Molecular Formula":"C37H40N2O6","SMILES":"[H][C@@]12CC3=CC=C(OC4=CC(C[C@]5([H])N(C)CCC6=C5C(OC5=C(OC)C=C(CCN1C)C2=C5)=C(O)C(OC)=C6)=CC=C4OC)C=C3","InChI":"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1","InChIKey":"IIQSJHUEZBTSAT-VMPREFPWSA-N","Average Mass":608.735,"Monoisotopic Mass":608.28864}
{"CAS":"960078-81-3","Substance Name":"Phentermine mixture with topiramate","IUPAC Name":"[(3aS,5aR,8aR)-2,2,7,7-Tetramethyltetrahydro-2H,3aH,7H-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate--2-methyl-1-phenylpropan-2-amine (1/1) (non-preferred name)","Molecular Formula":"C22H36N2O8S","SMILES":"CC(C)(N)CC1=CC=CC=C1.CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)OC3[C@@H]2O1","InChI":"InChI=1S/C12H21NO8S.C10H15N/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-10(2,11)8-9-6-4-3-5-7-9/h7-9H,5-6H2,1-4H3,(H2,13,14,15);3-7H,8,11H2,1-2H3/t7-,8-,9?,12+;/m1./s1","InChIKey":"PWDLDBWXTVILPC-QGGVPXFVSA-N","Average Mass":488.6,"Monoisotopic Mass":488.21924}
{"CAS":"39984-92-4","Substance Name":"Spiro[4.5]decane-1,4-dione","Molecular Formula":"C10H14O2","SMILES":"O=C1CCC(=O)C11CCCCC1","InChI":"InChI=1S/C10H14O2/c11-8-4-5-9(12)10(8)6-2-1-3-7-10/h1-7H2","InChIKey":"QMNFMSMVFOZHBM-UHFFFAOYSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"112856-44-7","Substance Name":"(±)-Losigamone","IUPAC Name":"(5S)-5-[(R)-(2-Chlorophenyl)(hydroxy)methyl]-4-methoxyfuran-2(5H)-one","Molecular Formula":"C12H11ClO4","SMILES":"COC1=CC(=O)O[C@H]1[C@H](O)C1=C(Cl)C=CC=C1","InChI":"InChI=1/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3/t11-,12-/s2","InChIKey":"ICDNYWJQGWNLFP-XXCBQWOANA-N","Average Mass":254.67,"Monoisotopic Mass":254.03459}
{"CAS":"64396-09-4","Substance Name":"Terfluranol","IUPAC Name":"4,4'-[(2R,3S)-5,5,5-Trifluoropentane-2,3-diyl]diphenol","Molecular Formula":"C17H17F3O2","SMILES":"C[C@H]([C@H](CC(F)(F)F)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C17H17F3O2/c1-11(12-2-6-14(21)7-3-12)16(10-17(18,19)20)13-4-8-15(22)9-5-13/h2-9,11,16,21-22H,10H2,1H3/t11-,16-/m0/s1","InChIKey":"KTUJPJJUMKZGCV-ZBEGNZNMSA-N","Average Mass":310.316,"Monoisotopic Mass":310.11806}
{"CAS":"96829-59-3","Substance Name":"Lipstatin","IUPAC Name":"(2S,4E,7E)-1-(3-Hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl N-formyl-L-leucinate","Molecular Formula":"C29H49NO5","SMILES":"CCCCCCC1C(C[C@H](C\\C=C\\C\\C=C\\CCCCC)OC(=O)[C@H](CC(C)C)NC=O)OC1=O","InChI":"InChI=1S/C29H49NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h12-13,15-16,22-27H,5-11,14,17-21H2,1-4H3,(H,30,31)/b13-12+,16-15+/t24-,25?,26-,27?/m0/s1","InChIKey":"OQMAKWGYQLJJIA-OWXRFHRVSA-N","Average Mass":491.713,"Monoisotopic Mass":491.36107}
{"CAS":"68917-73-7","Substance Name":"Triticum aestivum germ oil"}
{"CAS":"101363-10-4","Substance Name":"Rufloxacin","IUPAC Name":"9-Fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid","Molecular Formula":"C17H18FN3O3S","SMILES":"CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3CCSC1=C23)C(O)=O","InChI":"InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)","InChIKey":"NJCJBUHJQLFDSW-UHFFFAOYSA-N","Average Mass":363.41,"Monoisotopic Mass":363.10529}
{"CAS":"85269-25-6","Substance Name":"Betaenone C","Molecular Formula":"C21H34O5","SMILES":"[H][C@]12C[C@](C)(O)C[C@@H](C)[C@]1([H])[C@@](C)(C(=O)\\C=C/O)[C@@]([H])([C@H](C)CC)[C@](C)(O)C2=O","InChI":"InChI=1S/C21H34O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h8-9,12-14,16-17,22,25-26H,7,10-11H2,1-6H3/b9-8-/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1","InChIKey":"YRYPVWAJOMXOHH-ITBWMFDCSA-N","Average Mass":366.498,"Monoisotopic Mass":366.24062}
{"CAS":"55905-53-8","Substance Name":"Clebopride","IUPAC Name":"4-Amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide","Molecular Formula":"C20H24ClN3O2","SMILES":"COC1=C(C=C(Cl)C(N)=C1)C(=O)NC1CCN(CC2=CC=CC=C2)CC1","InChI":"InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)","InChIKey":"BVPWJMCABCPUQY-UHFFFAOYSA-N","Average Mass":373.88,"Monoisotopic Mass":373.15571}
{"CAS":"133855-98-8","Substance Name":"Epoxiconazole","IUPAC Name":"1-{[(2S,3R)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole","Molecular Formula":"C17H13ClFN3O","SMILES":"FC1=CC=C(C=C1)[C@@]1(CN2C=NC=N2)O[C@@H]1C1=C(Cl)C=CC=C1","InChI":"InChI=1/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/s2","InChIKey":"ZMYFCFLJBGAQRS-RXQGYGPJNA-N","Average Mass":329.76,"Monoisotopic Mass":329.07312}
{"CAS":"552-63-6","Substance Name":"(+/-)-2-Phenyl-3-hydroxypropionic acid","IUPAC Name":"3-Hydroxy-2-phenylpropanoic acid","Molecular Formula":"C9H10O3","SMILES":"OCC(C(O)=O)C1=CC=CC=C1","InChI":"InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)","InChIKey":"JACRWUWPXAESPB-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"1491917-83-9","Substance Name":"Sacituzumab govitecan [USAN]","Molecular Formula":"C76H104N12O24S","SMILES":"CCC1=C2CN3C(=CC4=C(COC(=O)[C@@]4(CC)OC(=O)OCC4=CC=C(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN5C=C(CNC(=O)C6CCC(CN7C(=O)CC(SC[C@H](N)C(O)=O)C7=O)CC6)N=N5)C=C4)C3=O)C2=NC2=CC=C(O)C=C12","InChI":"InChI=1S/C76H104N12O24S/c1-3-55-56-37-54(89)16-17-61(56)83-68-57(55)43-87-63(68)38-59-58(71(87)95)45-110-74(99)76(59,4-2)112-75(100)111-44-50-10-14-52(15-11-50)81-70(94)62(7-5-6-18-77)82-66(91)47-109-46-65(90)79-19-21-101-23-25-103-27-29-105-31-33-107-35-36-108-34-32-106-30-28-104-26-24-102-22-20-86-42-53(84-85-86)40-80-69(93)51-12-8-49(9-13-51)41-88-67(92)39-64(72(88)96)113-48-60(78)73(97)98/h10-11,14-17,37-38,42,49,51,60,62,64,89H,3-9,12-13,18-36,39-41,43-48,77-78H2,1-2H3,(H,79,90)(H,80,93)(H,81,94)(H,82,91)(H,97,98)/t49?,51?,60-,62-,64?,76-/m0/s1","InChIKey":"ULRUOUDIQPERIJ-PQURJYPBSA-N","Average Mass":1601.79,"Monoisotopic Mass":1600.70071}
{"CAS":"34822-89-4","Substance Name":"Cyclopentadienylindium","Molecular Formula":"C5H5In","SMILES":"[In+].[CH-]1C=CC=C1","InChI":"InChI=1S/C5H5.In/c1-2-4-5-3-1;/h1-5H;/q-1;+1","InChIKey":"MDADDIBMDKCUKL-UHFFFAOYSA-N","Average Mass":179.913,"Monoisotopic Mass":179.943}
{"CAS":"1701-93-5","Substance Name":"Thiocyanic acid, silver(1+) salt (1:1)","IUPAC Name":"Silver(1+) thiocyanate","Molecular Formula":"CAgNS","SMILES":"[Ag+].[S-]C#N","InChI":"InChI=1S/CHNS.Ag/c2-1-3;/h3H;/q;+1/p-1","InChIKey":"RHUVFRWZKMEWNS-UHFFFAOYSA-M","Average Mass":165.95,"Monoisotopic Mass":164.88024}
{"CAS":"7783-39-3","Substance Name":"Mercury fluoride (HgF2)","Molecular Formula":"F2Hg","SMILES":"F[Hg]F","InChI":"InChI=1S/2FH.Hg/h2*1H;/q;;+2/p-2","InChIKey":"FMSYTQMJOCCCQS-UHFFFAOYSA-L","Average Mass":238.59,"Monoisotopic Mass":239.96745}
{"CAS":"135367-08-7","Substance Name":"Methyl (1R,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","IUPAC Name":"Methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C16H20BrNO2","SMILES":"[H][C@@]12CC[C@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C16H20BrNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1","InChIKey":"HNVGNUVAMRLMSG-YJNKXOJESA-N","Average Mass":338.245,"Monoisotopic Mass":337.06774}
{"CAS":"556797-94-5","Substance Name":"SPANphos","Molecular Formula":"C47H46O2P2","SMILES":"CC1=CC(P(C2=CC=CC=C2)C2=CC=CC=C2)=C2OC3(CC(C)(C)C2=C1)CC(C)(C)C1=CC(C)=CC(P(C2=CC=CC=C2)C2=CC=CC=C2)=C1O3","InChI":"InChI=1S/C47H46O2P2/c1-33-27-39-43(41(29-33)50(35-19-11-7-12-20-35)36-21-13-8-14-22-36)48-47(31-45(39,3)4)32-46(5,6)40-28-34(2)30-42(44(40)49-47)51(37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-30H,31-32H2,1-6H3","InChIKey":"RQMTZMWXNZQOPD-UHFFFAOYSA-N","Average Mass":704.831,"Monoisotopic Mass":704.29731}
{"CAS":"219685-50-4","Substance Name":"Eculizumab"}
{"CAS":"17692-24-9","Substance Name":"Bisoxatin","IUPAC Name":"2,2-Bis(4-hydroxyphenyl)-2H-1,4-benzoxazin-3(4H)-one","Molecular Formula":"C20H15NO4","SMILES":"OC1=CC=C(C=C1)C1(OC2=CC=CC=C2NC1=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)","InChIKey":"BPKUDUSVDVLOPY-UHFFFAOYSA-N","Average Mass":333.343,"Monoisotopic Mass":333.10011}
{"CAS":"593-75-9","Substance Name":"Methyl isocyanide","IUPAC Name":"Isocyanomethane","Molecular Formula":"C2H3N","SMILES":"C[N+]#[C-]","InChI":"InChI=1S/C2H3N/c1-3-2/h1H3","InChIKey":"ZRKSVHFXTRFQFL-UHFFFAOYSA-N","Average Mass":41.053,"Monoisotopic Mass":41.02655}
{"CAS":"142629-43-4","Substance Name":"2-(4-Hydroxyphenyl)-5-benzoxazolol","IUPAC Name":"2-(4-Hydroxyphenyl)-1,3-benzoxazol-5-ol","Molecular Formula":"C13H9NO3","SMILES":"OC1=CC=C(C=C1)C1=NC2=CC(O)=CC=C2O1","InChI":"InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-14-11-7-10(16)5-6-12(11)17-13/h1-7,15-16H","InChIKey":"DPAMLAKLEWYMGF-UHFFFAOYSA-N","Average Mass":227.219,"Monoisotopic Mass":227.05824}
{"CAS":"65497-29-2","Substance Name":"Guar gum, 2-hydroxy-3-(trimethylammonio)propyl ether, chloride"}
{"CAS":"32490-70-3","Substance Name":"Chlorobis(dppe)iron hydride","Molecular Formula":"C52H49ClFeP4","SMILES":"[H-].[Cl-].[Fe++].C(CP(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C(CP(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C26H24P2.ClH.Fe.H/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;;/h2*1-20H,21-22H2;1H;;/q;;;+2;-1/p-1","InChIKey":"BDHGZBCOVMEDCS-UHFFFAOYSA-M","Average Mass":889.15,"Monoisotopic Mass":888.18226}
{"CAS":"15930-75-3","Substance Name":"Thiazyl trifluoride","IUPAC Name":"Trifluoro(nitrilo)-lambda~6~-sulfane","Molecular Formula":"F3NS","SMILES":"FS(F)(F)#N","InChI":"InChI=1S/F3NS/c1-5(2,3)4","InChIKey":"UQUPGRNSXINWBS-UHFFFAOYSA-N","Average Mass":103.06,"Monoisotopic Mass":102.97035}
{"CAS":"11034-77-8","Substance Name":"Anacardic acid"}
{"CAS":"71-27-2","Substance Name":"Succinylcholine chloride","IUPAC Name":"2,2'-[(1,4-Dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethan-1-aminium) dichloride","Molecular Formula":"C14H30Cl2N2O4","SMILES":"[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C","InChI":"InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2","InChIKey":"YOEWQQVKRJEPAE-UHFFFAOYSA-L","Average Mass":361.3,"Monoisotopic Mass":360.15826}
{"CAS":"617-78-7","Substance Name":"Pentane, 3-ethyl-","IUPAC Name":"3-Ethylpentane","Molecular Formula":"C7H16","SMILES":"CCC(CC)CC","InChI":"InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3","InChIKey":"AORMDLNPRGXHHL-UHFFFAOYSA-N","Average Mass":100.205,"Monoisotopic Mass":100.1252}
{"CAS":"183718-77-6","Substance Name":"AM 404","IUPAC Name":"(5Z,8Z,11Z,14Z)-N-(4-Hydroxyphenyl)icosa-5,8,11,14-tetraenamide","Molecular Formula":"C26H37NO2","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NC1=CC=C(O)C=C1","InChI":"InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-","InChIKey":"IJBZOOZRAXHERC-DOFZRALJSA-N","Average Mass":395.587,"Monoisotopic Mass":395.28243}
{"CAS":"496-55-9","Substance Name":"D-Erythrulose","IUPAC Name":"(3R)-1,3,4-Trihydroxybutan-2-one","Molecular Formula":"C4H8O4","SMILES":"OC[C@@H](O)C(=O)CO","InChI":"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1","InChIKey":"UQPHVQVXLPRNCX-GSVOUGTGSA-N","Average Mass":120.104,"Monoisotopic Mass":120.04226}
{"CAS":"1242-67-7","Substance Name":"Cannabidiol dimethyl ether","IUPAC Name":"(1R,2R)-2',6'-Dimethoxy-5-methyl-4'-pentyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-1,1'-biphenyl","Molecular Formula":"C23H34O2","SMILES":"[H][C@]1(CCC(C)=C[C@@]1([H])C1=C(OC)C=C(CCCCC)C=C1OC)C(C)=C","InChI":"InChI=1S/C23H34O2/c1-7-8-9-10-18-14-21(24-5)23(22(15-18)25-6)20-13-17(4)11-12-19(20)16(2)3/h13-15,19-20H,2,7-12H2,1,3-6H3/t19-,20+/m0/s1","InChIKey":"UYBGHBAVRNATET-VQTJNVASSA-N","Average Mass":342.523,"Monoisotopic Mass":342.25588}
{"CAS":"82-92-8","Substance Name":"Cyclizine","IUPAC Name":"1-(Diphenylmethyl)-4-methylpiperazine","Molecular Formula":"C18H22N2","SMILES":"CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3","InChIKey":"UVKZSORBKUEBAZ-UHFFFAOYSA-N","Average Mass":266.388,"Monoisotopic Mass":266.1783}
{"CAS":"15490-97-8","Substance Name":"Earlandite"}
{"CAS":"545-06-2","Substance Name":"Trichloroacetonitrile","IUPAC Name":"Trichloroacetonitrile","Molecular Formula":"C2Cl3N","SMILES":"ClC(Cl)(Cl)C#N","InChI":"InChI=1S/C2Cl3N/c3-2(4,5)1-6","InChIKey":"DRUIESSIVFYOMK-UHFFFAOYSA-N","Average Mass":144.38,"Monoisotopic Mass":142.90963}
{"CAS":"NOCAS_1046364","Substance Name":"Spongiacidin"}
{"CAS":"13470-21-8","Substance Name":"Uranium pentachloride","Molecular Formula":"Cl5U","SMILES":"Cl[U](Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/5ClH.U/h5*1H;/q;;;;;+5/p-5","InChIKey":"ZRCPKWMJVQCRGF-UHFFFAOYSA-I","Average Mass":415.28,"Monoisotopic Mass":412.89505}
{"CAS":"11116-47-5","Substance Name":"Molybdate","IUPAC Name":"Tetraoxidomolybdate(2-)","Molecular Formula":"MoO4","SMILES":"[O-][Mo]([O-])(=O)=O","InChI":"InChI=1S/Mo.4O/q;;;2*-1","InChIKey":"MEFBJEMVZONFCJ-UHFFFAOYSA-N","Average Mass":159.95,"Monoisotopic Mass":161.88616}
{"CAS":"1244-58-2","Substance Name":"Cannabidiolic acid","IUPAC Name":"(1'R,2'R)-2,6-Dihydroxy-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-3-carboxylic acid","Molecular Formula":"C22H30O4","SMILES":"CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1C(O)=O","InChI":"InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1","InChIKey":"WVOLTBSCXRRQFR-DLBZAZTESA-N","Average Mass":358.478,"Monoisotopic Mass":358.21441}
{"CAS":"NOCAS_1045151","Substance Name":"Tetrachloronickelate"}
{"CAS":"3643-00-3","Substance Name":"Oxogestone","IUPAC Name":"20-Hydroxy-19-norpregn-4-en-3-one","Molecular Formula":"C20H30O2","SMILES":"C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H30O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11-12,15-19,21H,3-10H2,1-2H3/t12-,15+,16-,17-,18-,19+,20-/m1/s1","InChIKey":"CNOGNHFPIBORED-JIKCGYBYSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"473-34-7","Substance Name":"Dichloramine-T","IUPAC Name":"N,N-Dichloro-4-methylbenzene-1-sulfonamide","Molecular Formula":"C7H7Cl2NO2S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)N(Cl)Cl","InChI":"InChI=1S/C7H7Cl2NO2S/c1-6-2-4-7(5-3-6)13(11,12)10(8)9/h2-5H,1H3","InChIKey":"ARGDYOIRHYLIMT-UHFFFAOYSA-N","Average Mass":240.1,"Monoisotopic Mass":238.95746}
{"CAS":"2097-19-0","Substance Name":"Phenylsilatrane","IUPAC Name":"1-Phenyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane","Molecular Formula":"C12H17NO3Si","SMILES":"C1CN2CCO[Si](O1)(OCC2)C1=CC=CC=C1","InChI":"InChI=1S/C12H17NO3Si/c1-2-4-12(5-3-1)17-14-9-6-13(7-10-15-17)8-11-16-17/h1-5H,6-11H2","InChIKey":"IJOIPPSHQCEBDH-UHFFFAOYSA-N","Average Mass":251.357,"Monoisotopic Mass":251.09777}
{"CAS":"123-31-9","Substance Name":"Hydroquinone","IUPAC Name":"Benzene-1,4-diol","Molecular Formula":"C6H6O2","SMILES":"OC1=CC=C(O)C=C1","InChI":"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","InChIKey":"QIGBRXMKCJKVMJ-UHFFFAOYSA-N","Average Mass":110.112,"Monoisotopic Mass":110.03678}
{"CAS":"NOCAS_1045996","Substance Name":"Polyunsaturated aldehyde"}
{"CAS":"125-27-9","Substance Name":"Codeine methylbromide","IUPAC Name":"6alpha-Hydroxy-3-methoxy-17,17-dimethyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-17-ium bromide","Molecular Formula":"C19H24BrNO3","SMILES":"[Br-].[H][C@@]12C=C[C@H](O)[C@@H]3OC4=C(OC)C=CC5=C4[C@]13CC[N+](C)(C)[C@@H]2C5","InChI":"InChI=1S/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1/t12-,13+,14-,18-,19-;/m0./s1","InChIKey":"KIKLDWULAZATJG-YZZSNFJZSA-M","Average Mass":394.309,"Monoisotopic Mass":393.09396}
{"CAS":"12008-21-8","Substance Name":"Lanthanum hexaboride","Molecular Formula":"B6La","SMILES":"[B-5].[B-5].[B-5].[B-5].[B-5].[B-5].[La+3]","InChI":"InChI=1S/6B.La/q6*-5;+3","InChIKey":"ACRHNJUNXBUXHW-UHFFFAOYSA-N","Average Mass":203.78,"Monoisotopic Mass":204.977}
{"CAS":"181139-62-8","Substance Name":"(6aR,9R,10aR)-3-[(1E)-1-Hepten-1-yl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol","Molecular Formula":"C23H34O3","SMILES":"[H][C@@]12C[C@H](CO)CC[C@@]1([H])C(C)(C)OC1=CC(\\C=C\\CCCCC)=CC(O)=C21","InChI":"InChI=1S/C23H34O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h8-9,13-14,17-19,24-25H,4-7,10-12,15H2,1-3H3/b9-8+/t17-,18-,19-/m1/s1","InChIKey":"NJIKRWBGUIYKJM-OKMMTOMJSA-N","Average Mass":358.522,"Monoisotopic Mass":358.25079}
{"CAS":"594-45-6","Substance Name":"Ethanesulfonic acid","IUPAC Name":"Ethanesulfonic acid","Molecular Formula":"C2H6O3S","SMILES":"CCS(O)(=O)=O","InChI":"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","InChIKey":"CCIVGXIOQKPBKL-UHFFFAOYSA-N","Average Mass":110.13,"Monoisotopic Mass":110.00377}
{"CAS":"139319-33-8","Substance Name":"Magnesium pyridoxal 5-phosphate glutamate","IUPAC Name":"Magnesium (2S)-2-[(E)-({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridin-4-yl}methylidene)amino]pentanedioate (5/2)","Molecular Formula":"C26H24Mg5N4O18P2","SMILES":"[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[H]C(CCC([O-])=O)(\\N=C\\C1=C(COP([O-])([O-])=O)C=NC(C)=C1[O-])C([O-])=O.[H]C(CCC([O-])=O)(\\N=C\\C1=C(COP([O-])([O-])=O)C=NC(C)=C1[O-])C([O-])=O","InChI":"InChI=1S/2C13H17N2O9P.5Mg/c2*1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17;;;;;/h2*4-5,10,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23);;;;;/q;;5*+2/p-10/b2*15-5+;;;;;/t2*10-;;;;;/m00...../s1","InChIKey":"BHGSMEHRLYVYEI-FFATZAQLSA-D","Average Mass":863.961,"Monoisotopic Mass":861.98129}
{"CAS":"1733-12-6","Substance Name":"Cresol Red","IUPAC Name":"3,3-Bis(4-hydroxy-3-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione","Molecular Formula":"C21H18O5S","SMILES":"CC1=C(O)C=CC(=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC(C)=C(O)C=C1","InChI":"InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3","InChIKey":"OBRMNDMBJQTZHV-UHFFFAOYSA-N","Average Mass":382.43,"Monoisotopic Mass":382.08749}
{"CAS":"28115-67-5","Substance Name":"Pluviatilol","Molecular Formula":"C20H20O6","SMILES":"[H][C@@]12CO[C@H](C3=CC(OC)=C(O)C=C3)[C@]1([H])CO[C@H]2C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/s2","InChIKey":"VBIRCRCPHNUJAS-GZJAXPACNA-N","Average Mass":356.374,"Monoisotopic Mass":356.12599}
{"CAS":"110623-33-1","Substance Name":"Suritozole","IUPAC Name":"5-(3-Fluorophenyl)-2,4-dimethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione","Molecular Formula":"C10H10FN3S","SMILES":"CN1N=C(N(C)C1=S)C1=CC(F)=CC=C1","InChI":"InChI=1S/C10H10FN3S/c1-13-9(12-14(2)10(13)15)7-4-3-5-8(11)6-7/h3-6H,1-2H3","InChIKey":"IWDUZEHNLHFBRZ-UHFFFAOYSA-N","Average Mass":223.27,"Monoisotopic Mass":223.05795}
{"CAS":"9011-97-6","Substance Name":"Cholecystokinin"}
{"CAS":"62666-20-0","Substance Name":"Progabide","IUPAC Name":"4-{(E)-[(4-Chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylidene]amino}butanimidic acid","Molecular Formula":"C17H16ClFN2O2","SMILES":"OC(=N)CCC\\N=C(/C1=CC=C(Cl)C=C1)C1=C(O)C=CC(F)=C1","InChI":"InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/b21-17+","InChIKey":"IBALRBWGSVJPAP-HEHNFIMWSA-N","Average Mass":334.78,"Monoisotopic Mass":334.08843}
{"CAS":"114560-48-4","Substance Name":"Apaziquone","IUPAC Name":"5-(Aziridin-1-yl)-3-(hydroxymethyl)-2-[(1E)-3-hydroxyprop-1-en-1-yl]-1-methyl-1H-indole-4,7-dione","Molecular Formula":"C15H16N2O4","SMILES":"CN1C(\\C=C\\CO)=C(CO)C2=C1C(=O)C=C(N1CC1)C2=O","InChI":"InChI=1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+","InChIKey":"MXPOCMVWFLDDLZ-NSCUHMNNSA-N","Average Mass":288.303,"Monoisotopic Mass":288.11101}
{"CAS":"594839-88-0","Substance Name":"Tafamidis","IUPAC Name":"2-(3,5-Dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid","Molecular Formula":"C14H7Cl2NO3","SMILES":"OC(=O)C1=CC2=C(C=C1)N=C(O2)C1=CC(Cl)=CC(Cl)=C1","InChI":"InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)","InChIKey":"TXEIIPDJKFWEEC-UHFFFAOYSA-N","Average Mass":308.11,"Monoisotopic Mass":306.9803}
{"CAS":"70775-75-6","Substance Name":"Octenidine hydrochloride","IUPAC Name":"1,1'-(Decane-1,10-diyl)bis(N-octylpyridin-4(1H)-imine)--hydrogen chloride (1/2)","Molecular Formula":"C36H64Cl2N4","SMILES":"Cl.Cl.CCCCCCCCN=C1C=CN(CCCCCCCCCCN2C=CC(C=C2)=NCCCCCCCC)C=C1","InChI":"InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H","InChIKey":"SMGTYJPMKXNQFY-UHFFFAOYSA-N","Average Mass":623.84,"Monoisotopic Mass":622.4508}
{"CAS":"6790-58-5","Substance Name":"(-)-Ambroxide","IUPAC Name":"(3aR,5aS,9aS,9bR)-3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-b]furan","Molecular Formula":"C16H28O","SMILES":"C[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CCO2","InChI":"InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1","InChIKey":"YPZUZOLGGMJZJO-LQKXBSAESA-N","Average Mass":236.399,"Monoisotopic Mass":236.21402}
{"CAS":"123-19-3","Substance Name":"4-Heptanone","IUPAC Name":"Heptan-4-one","Molecular Formula":"C7H14O","SMILES":"CCCC(=O)CCC","InChI":"InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3","InChIKey":"HCFAJYNVAYBARA-UHFFFAOYSA-N","Average Mass":114.188,"Monoisotopic Mass":114.10447}
{"CAS":"26774-90-3","Substance Name":"Epicillin","IUPAC Name":"(2S,5R,6R)-6-{[(2R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C16H21N3O4S","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1","InChIKey":"RPBAFSBGYDKNRG-NJBDSQKTSA-N","Average Mass":351.42,"Monoisotopic Mass":351.12528}
{"CAS":"75-43-4","Substance Name":"Dichlorofluoromethane","IUPAC Name":"Dichloro(fluoro)methane","Molecular Formula":"CHCl2F","SMILES":"FC(Cl)Cl","InChI":"InChI=1S/CHCl2F/c2-1(3)4/h1H","InChIKey":"UMNKXPULIDJLSU-UHFFFAOYSA-N","Average Mass":102.92,"Monoisotopic Mass":101.94393}
{"CAS":"119567-63-4","Substance Name":"N,N-Dimethylsphingosine","Molecular Formula":"C20H41NO2","SMILES":"CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@@H](CO)N(C)C","InChI":"InChI=1/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/s2","InChIKey":"YRXOQXUDKDCXME-QRHQGITANA-N","Average Mass":327.553,"Monoisotopic Mass":327.31373}
{"CAS":"144-62-7","Substance Name":"Oxalic acid","IUPAC Name":"Oxalic acid","Molecular Formula":"C2H2O4","SMILES":"OC(=O)C(O)=O","InChI":"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","InChIKey":"MUBZPKHOEPUJKR-UHFFFAOYSA-N","Average Mass":90.034,"Monoisotopic Mass":89.99531}
{"CAS":"191-26-4","Substance Name":"Anthanthrene","IUPAC Name":"Naphtho[7,8,1,2,3-nopqr]tetraphene","Molecular Formula":"C22H12","SMILES":"C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45","InChI":"InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H","InChIKey":"YFIJJNAKSZUOLT-UHFFFAOYSA-N","Average Mass":276.338,"Monoisotopic Mass":276.0939}
{"CAS":"7783-90-6","Substance Name":"Silver chloride","IUPAC Name":"Silver(1+) chloride","Molecular Formula":"AgCl","SMILES":"[Cl-].[Ag+]","InChI":"InChI=1S/Ag.ClH/h;1H/q+1;/p-1","InChIKey":"HKZLPVFGJNLROG-UHFFFAOYSA-M","Average Mass":143.32,"Monoisotopic Mass":141.87394}
{"CAS":"305-84-0","Substance Name":"(2S)-2-(3-Aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid","IUPAC Name":"beta-Alanyl-L-histidine","Molecular Formula":"C9H14N4O3","SMILES":"NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O","InChI":"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1","InChIKey":"CQOVPNPJLQNMDC-ZETCQYMHSA-N","Average Mass":226.236,"Monoisotopic Mass":226.10659}
{"CAS":"15238-00-3","Substance Name":"Cobalt iodide (CoI2)","IUPAC Name":"Cobalt(2+) diiodide","Molecular Formula":"CoI2","SMILES":"[Co++].[I-].[I-]","InChI":"InChI=1S/Co.2HI/h;2*1H/q+2;;/p-2","InChIKey":"AVWLPUQJODERGA-UHFFFAOYSA-L","Average Mass":312.74213,"Monoisotopic Mass":312.74213}
{"CAS":"1466-08-6","Substance Name":"Chanoclavine II","IUPAC Name":"(2E)-2-Methyl-3-[(4R,5S)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol","Molecular Formula":"C16H20N2O","SMILES":"[H]\\C(=C(\\C)CO)[C@@]1([H])C2=C3C(C[C@@]1([H])NC)=CNC3=CC=C2","InChI":"InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15+/m0/s1","InChIKey":"SAHHMCVYMGARBT-GJTNBUKJSA-N","Average Mass":256.349,"Monoisotopic Mass":256.15756}
{"CAS":"80432-08-2","Substance Name":"3-Butyl-1-methyl-1H-imidazol-3-ium","IUPAC Name":"3-Butyl-1-methyl-1H-imidazol-3-ium","Molecular Formula":"C8H15N2","SMILES":"CCCC[N+]1=CN(C)C=C1","InChI":"InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1","InChIKey":"IQQRAVYLUAZUGX-UHFFFAOYSA-N","Average Mass":139.221,"Monoisotopic Mass":139.12297}
{"CAS":"28384-96-5","Substance Name":"Enterobactin","IUPAC Name":"N,N',N''-[(3S,7S,11S)-2,6,10-Trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)","Molecular Formula":"C30H27N3O15","SMILES":"OC1=CC=CC(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)C2=C(O)C(O)=CC=C2)NC(=O)C2=C(O)C(O)=CC=C2)=C1O","InChI":"InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1","InChIKey":"SERBHKJMVBATSJ-BZSNNMDCSA-N","Average Mass":669.552,"Monoisotopic Mass":669.14422}
{"CAS":"56283-72-8","Substance Name":"Secalonic acid","IUPAC Name":"Dimethyl 1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate","Molecular Formula":"C32H30O14","SMILES":"COC(=O)C12OC3=C(C(O)=C(C=C3)C3=C(O)C4=C(OC5(C(O)C(C)CC(=O)C5=C4O)C(=O)OC)C=C3)C(O)=C1C(=O)CC(C)C2O","InChI":"InChI=1/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3","InChIKey":"NFZJAYYORNVZNI-UHFFFAOYSA-N","Average Mass":638.578,"Monoisotopic Mass":638.16356}
{"CAS":"102130-93-8","Substance Name":"4-Fluorothreonine","IUPAC Name":"4-Fluoro-L-threonine","Molecular Formula":"C4H8FNO3","SMILES":"N[C@@H]([C@H](O)CF)C(O)=O","InChI":"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","InChIKey":"GTFWIYJIEXNAOL-GBXIJSLDSA-N","Average Mass":137.11,"Monoisotopic Mass":137.04882}
{"CAS":"5798-79-8","Substance Name":"Bromo(phenyl)acetonitrile","IUPAC Name":"Bromo(phenyl)acetonitrile","Molecular Formula":"C8H6BrN","SMILES":"BrC(C#N)C1=CC=CC=C1","InChI":"InChI=1/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H","InChIKey":"XUHFBOUSHUEAQZ-UHFFFAOYSA-N","Average Mass":196.047,"Monoisotopic Mass":194.96836}
{"CAS":"88-88-0","Substance Name":"Picryl chloride","IUPAC Name":"2-Chloro-1,3,5-trinitrobenzene","Molecular Formula":"C6H2ClN3O6","SMILES":"[O-][N+](=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H","InChIKey":"HJRJRUMKQCMYDL-UHFFFAOYSA-N","Average Mass":247.55,"Monoisotopic Mass":246.96321}
{"CAS":"350992-10-8","Substance Name":"Bifeprunox","IUPAC Name":"7-{4-[([1,1'-Biphenyl]-3-yl)methyl]piperazin-1-yl}-1,3-benzoxazol-2(3H)-one","Molecular Formula":"C24H23N3O2","SMILES":"O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC2=CC(=CC=C2)C2=CC=CC=C2)CC1","InChI":"InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)","InChIKey":"CYGODHVAJQTCBG-UHFFFAOYSA-N","Average Mass":385.467,"Monoisotopic Mass":385.17903}
{"CAS":"2227-17-0","Substance Name":"Dienochlor","IUPAC Name":"1,1',2,2',3,3',4,4',5,5'-Decachloro-1,1'-bi(cyclopenta-2,4-diene)","Molecular Formula":"C10Cl10","SMILES":"ClC1=C(Cl)C(Cl)(C(Cl)=C1Cl)C1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl","InChI":"InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18","InChIKey":"LWLJUMBEZJHXHV-UHFFFAOYSA-N","Average Mass":474.61,"Monoisotopic Mass":469.68853}
{"CAS":"498-96-4","Substance Name":"1,2,5,6-Tetrahydropyridine-3-carboxylic acid","IUPAC Name":"1,2,5,6-Tetrahydropyridine-3-carboxylic acid","Molecular Formula":"C6H9NO2","SMILES":"OC(=O)C1=CCCNC1","InChI":"InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)","InChIKey":"QTDZOWFRBNTPQR-UHFFFAOYSA-N","Average Mass":127.143,"Monoisotopic Mass":127.06333}
{"CAS":"6053-02-7","Substance Name":"3,4-Dihydroxystyrene","IUPAC Name":"4-Ethenylbenzene-1,2-diol","Molecular Formula":"C8H8O2","SMILES":"OC1=C(O)C=C(C=C)C=C1","InChI":"InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2","InChIKey":"FBTSUTGMWBDAAC-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"56575-23-6","Substance Name":"5'-Methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol--6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol (1/1)","IUPAC Name":"(2'R)-5'-Methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol--(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol (1/1)","Molecular Formula":"C42H60O4","SMILES":"[H][C@]1(CCC(C)=CC1([H])C1=C(O)C=C(CCCCC)C=C1O)C(C)=C.[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1OC2(C)C","InChI":"InChI=1S/2C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,16-17,22H,5-10H2,1-4H3;11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t16-,17-;17-,18?/m10/s1","InChIKey":"SSNHGLKFJISNTR-FWUPRJFYSA-N","Average Mass":628.938,"Monoisotopic Mass":628.44916}
{"CAS":"37115-32-5","Substance Name":"Adinazolam","IUPAC Name":"1-(8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine","Molecular Formula":"C19H18ClN5","SMILES":"CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12","InChI":"InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3","InChIKey":"GJSLOMWRLALDCT-UHFFFAOYSA-N","Average Mass":351.84,"Monoisotopic Mass":351.12507}
{"CAS":"478-88-6","Substance Name":"Ergoline","IUPAC Name":"Ergoline","Molecular Formula":"C14H16N2","SMILES":"C1CNC2CC3=CNC4=CC=CC(C2C1)=C34","InChI":"InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2","InChIKey":"RHGUXDUPXYFCTE-UHFFFAOYSA-N","Average Mass":212.296,"Monoisotopic Mass":212.13135}
{"CAS":"2751-68-0","Substance Name":"Acetophenazine","IUPAC Name":"1-(10-{3-[4-(2-Hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one","Molecular Formula":"C23H29N3O2S","SMILES":"CC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1","InChI":"InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3","InChIKey":"WNTYBHLDCKXEOT-UHFFFAOYSA-N","Average Mass":411.56,"Monoisotopic Mass":411.19805}
{"CAS":"10361-91-8","Substance Name":"Ytterbium(III) chloride","IUPAC Name":"Ytterbium(3+) trichloride","Molecular Formula":"Cl3Yb","SMILES":"[Cl-].[Cl-].[Cl-].[Yb+3]","InChI":"InChI=1S/3ClH.Yb/h3*1H;/q;;;+3/p-3","InChIKey":"CKLHRQNQYIJFFX-UHFFFAOYSA-K","Average Mass":279.4,"Monoisotopic Mass":278.84543}
{"CAS":"80387-96-8","Substance Name":"2-(Dimethylamino)-2-methylpropyl hydroxy(diphenyl)acetate","IUPAC Name":"2-(Dimethylamino)-2-methylpropyl hydroxy(diphenyl)acetate","Molecular Formula":"C20H25NO3","SMILES":"CN(C)C(C)(C)COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25NO3/c1-19(2,21(3)4)15-24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3","InChIKey":"GUONSMXZEYTWML-UHFFFAOYSA-N","Average Mass":327.424,"Monoisotopic Mass":327.18344}
{"CAS":"473-81-4","Substance Name":"Glyceric acid","IUPAC Name":"2,3-Dihydroxypropanoic acid","Molecular Formula":"C3H6O4","SMILES":"OCC(O)C(O)=O","InChI":"InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)","InChIKey":"RBNPOMFGQQGHHO-UHFFFAOYSA-N","Average Mass":106.077,"Monoisotopic Mass":106.02661}
{"CAS":"934240-30-9","Substance Name":"Raxatrigine","Molecular Formula":"C18H19FN2O2","SMILES":"NC(=O)[C@@H]1CC[C@@H](N1)C1=CC=C(OCC2=C(F)C=CC=C2)C=C1","InChI":"InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1","InChIKey":"JESCETIFNOFKEU-SJORKVTESA-N","Average Mass":314.36,"Monoisotopic Mass":314.14306}
{"CAS":"1159266-37-1","Substance Name":"Mogamulizumab"}
{"CAS":"22345-47-7","Substance Name":"Tofisopam","IUPAC Name":"1-(3,4-Dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine","Molecular Formula":"C22H26N2O4","SMILES":"CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC=C(OC)C(OC)=C1","InChI":"InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3","InChIKey":"RUJBDQSFYCKFAA-UHFFFAOYSA-N","Average Mass":382.46,"Monoisotopic Mass":382.18926}
{"CAS":"1484-13-5","Substance Name":"N-Vinylcarbazole","IUPAC Name":"9-Ethenyl-9H-carbazole","Molecular Formula":"C14H11N","SMILES":"C=CN1C2=CC=CC=C2C2=CC=CC=C12","InChI":"InChI=1S/C14H11N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h2-10H,1H2","InChIKey":"KKFHAJHLJHVUDM-UHFFFAOYSA-N","Average Mass":193.249,"Monoisotopic Mass":193.08915}
{"CAS":"99-43-4","Substance Name":"Benoxinate","IUPAC Name":"2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate","Molecular Formula":"C17H28N2O3","SMILES":"CCCCOC1=CC(=CC=C1N)C(=O)OCCN(CC)CC","InChI":"InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3","InChIKey":"CMHHMUWAYWTMGS-UHFFFAOYSA-N","Average Mass":308.422,"Monoisotopic Mass":308.20999}
{"CAS":"163565-48-8","Substance Name":"Anicequol","Molecular Formula":"C30H48O6","SMILES":"[H][C@@]12C[C@H](OC(C)=O)[C@]([H])([C@H](C)\\C=C\\[C@H](C)C(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@@H](O)C(=O)[C@@]2([H])C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C30H48O6/c1-15(2)16(3)8-9-17(4)25-23(36-18(5)31)13-20-24-26(22(33)14-30(20,25)7)29(6)11-10-19(32)12-21(29)27(34)28(24)35/h8-9,15-17,19-26,28,32-33,35H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21+,22-,23-,24-,25-,26-,28+,29-,30-/m0/s1","InChIKey":"LWMKDRSIMLTGDK-TZEVRYHJSA-N","Average Mass":504.708,"Monoisotopic Mass":504.34509}
{"CAS":"1007391-44-7","Substance Name":"Symplocamide A","IUPAC Name":"N~1~-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-Bromo-4-methoxyphenyl)methyl]-2-(butan-2-yl)-15-[3-(carbamoylamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17\n-pentaazabicyclo[16.3.1]docosan-12-yl]-N~2~-butanoyl-L-glutamamide","Molecular Formula":"C46H71BrN10O13","SMILES":"CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC(Br)=C(OC)C=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC1=O)C2=O)C(C)C","InChI":"InChI=1S/C46H71BrN10O13/c1-9-12-34(59)51-29(15-18-33(48)58)40(62)55-37-25(6)70-45(67)36(23(3)4)54-41(63)31(22-26-14-17-32(69-8)27(47)21-26)56(7)44(66)38(24(5)10-2)57-35(60)19-16-30(43(57)65)53-39(61)28(52-42(37)64)13-11-20-50-46(49)68/h14,17,21,23-25,28-31,35-38,60H,9-13,15-16,18-20,22H2,1-8H3,(H2,48,58)(H,51,59)(H,52,64)(H,53,61)(H,54,63)(H,55,62)(H3,49,50,68)/t24-,25+,28-,29-,30-,31-,35+,36-,37-,38-/m0/s1","InChIKey":"XFQCUAOQRAZAJB-APLIVAFESA-N","Average Mass":1052.035,"Monoisotopic Mass":1050.43854}
{"CAS":"109-00-2","Substance Name":"3-Pyridinol","IUPAC Name":"Pyridin-3-ol","Molecular Formula":"C5H5NO","SMILES":"OC1=CN=CC=C1","InChI":"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H","InChIKey":"GRFNBEZIAWKNCO-UHFFFAOYSA-N","Average Mass":95.101,"Monoisotopic Mass":95.03711}
{"CAS":"13568-40-6","Substance Name":"Dilithium molybdate","Molecular Formula":"H2Li2MoO4","InChI":"InChI=1S/2Li.Mo.2HO.2O/h;;;2*1H;;","InChIKey":"KCHZBGIOQNFCJY-UHFFFAOYSA-N","Average Mass":175.84,"Monoisotopic Mass":177.93272}
{"CAS":"65039-09-0","Substance Name":"1-Ethyl-3-methylimidazolium chloride","IUPAC Name":"1-Ethyl-3-methyl-1H-imidazol-3-ium chloride","Molecular Formula":"C6H11ClN2","SMILES":"[Cl-].CCN1C=C[N+](C)=C1","InChI":"InChI=1S/C6H11N2.ClH/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1","InChIKey":"BMQZYMYBQZGEEY-UHFFFAOYSA-M","Average Mass":146.62,"Monoisotopic Mass":146.06108}
{"CAS":"NOCAS_1336923","Substance Name":"Bolazine capronate","Molecular Formula":"C52H84N2O4","SMILES":"CCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C\\C(=N\\N=C5/C[C@@H]6CC[C@H]7[C@@H]8CC[C@H](OC(=O)CCCCC)[C@@]8(C)CC[C@@H]7[C@@]6(C)C[C@H]5C)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C52H84N2O4/c1-9-11-13-15-47(55)57-45-23-21-39-37-19-17-35-29-43(33(3)31-51(35,7)41(37)25-27-49(39,45)5)53-54-44-30-36-18-20-38-40-22-24-46(58-48(56)16-14-12-10-2)50(40,6)28-26-42(38)52(36,8)32-34(44)4/h33-42,45-46H,9-32H2,1-8H3/b53-43-,54-44+/t33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,45+,46+,49+,50+,51+,52+/m1/s1","InChIKey":"AOAFJVPZPNBTQX-LIEYLWJKSA-N","Average Mass":801.254,"Monoisotopic Mass":800.64311}
{"CAS":"500-42-5","Substance Name":"Chlorazanil","IUPAC Name":"N~2~-(4-Chlorophenyl)-1,3,5-triazine-2,4-diamine","Molecular Formula":"C9H8ClN5","SMILES":"NC1=NC=NC(NC2=CC=C(Cl)C=C2)=N1","InChI":"InChI=1S/C9H8ClN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)","InChIKey":"YRZQHIVOIFJEEE-UHFFFAOYSA-N","Average Mass":221.65,"Monoisotopic Mass":221.04682}
{"CAS":"57564-91-7","Substance Name":"S-Nitrosoglutathione","IUPAC Name":"L-gamma-Glutamyl-S-nitroso-L-cysteinylglycine","Molecular Formula":"C10H16N4O7S","SMILES":"N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O","InChI":"InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1","InChIKey":"HYHSBSXUHZOYLX-WDSKDSINSA-N","Average Mass":336.32,"Monoisotopic Mass":336.07397}
{"CAS":"624-90-8","Substance Name":"Methyl azide","IUPAC Name":"Azidomethane","Molecular Formula":"CH3N3","SMILES":"CN=[N+]=[N-]","InChI":"InChI=1S/CH3N3/c1-3-4-2/h1H3","InChIKey":"PBTHJVDBCFJQGG-UHFFFAOYSA-N","Average Mass":57.056,"Monoisotopic Mass":57.0327}
{"CAS":"117-21-5","Substance Name":"3-Chlorophthalic anhydride","IUPAC Name":"4-Chloro-2-benzofuran-1,3-dione","Molecular Formula":"C8H3ClO3","SMILES":"ClC1=CC=CC2=C1C(=O)OC2=O","InChI":"InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H","InChIKey":"UERPUZBSSSAZJE-UHFFFAOYSA-N","Average Mass":182.56,"Monoisotopic Mass":181.97707}
{"CAS":"16890-80-5","Substance Name":"methanethioic S-acid","IUPAC Name":"Methanethioic S-acid","Molecular Formula":"CH2OS","SMILES":"SC=O","InChI":"InChI=1S/CH2OS/c2-1-3/h1H,(H,2,3)","InChIKey":"AWIJRPNMLHPLNC-UHFFFAOYSA-N","Average Mass":62.09,"Monoisotopic Mass":61.98264}
{"CAS":"NOCAS_871710","Substance Name":"1,7-Dioxadispiro[4.0.4~6~.2~5~]dodeca-3,9-diene-2,8-dione","IUPAC Name":"1,7-Dioxadispiro[4.0.4~6~.2~5~]dodeca-3,9-diene-2,8-dione","Molecular Formula":"C10H8O4","SMILES":"O=C1OC2(CCC22OC(=O)C=C2)C=C1","InChI":"InChI=1/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2","InChIKey":"JLUQTCXCAFSSLD-UHFFFAOYSA-N","Average Mass":192.17,"Monoisotopic Mass":192.04226}
{"CAS":"83646-97-3","Substance Name":"Inocoterone","IUPAC Name":"(3S,3aS,9aS,9bS)-6-Ethyl-3-hydroxy-3a-methyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-7H-cyclopenta[a]naphthalen-7-one","Molecular Formula":"C16H24O2","SMILES":"CCC1=C2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2CCC1=O","InChI":"InChI=1S/C16H24O2/c1-3-10-11-8-9-16(2)13(5-7-15(16)18)12(11)4-6-14(10)17/h12-13,15,18H,3-9H2,1-2H3/t12-,13+,15+,16+/m1/s1","InChIKey":"DOTDLCMVUVGSDP-VRKREXBASA-N","Average Mass":248.366,"Monoisotopic Mass":248.17763}
{"CAS":"4741-41-7","Substance Name":"Dexoxadrol","IUPAC Name":"(2S)-2-[(4S)-2,2-Diphenyl-1,3-dioxolan-4-yl]piperidine","Molecular Formula":"C20H23NO2","SMILES":"[H][C@@]1(COC(O1)(C1=CC=CC=C1)C1=CC=CC=C1)[C@]1([H])CCCCN1","InChI":"InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1","InChIKey":"HGKAMARNFGKMLC-RBUKOAKNSA-N","Average Mass":309.409,"Monoisotopic Mass":309.17288}
{"CAS":"20405-64-5","Substance Name":"Copper selenide (Cu2Se)","IUPAC Name":"Copper(1+) selenidocopper","Molecular Formula":"Cu2Se","SMILES":"[Cu][Se][Cu]","InChI":"InChI=1S/2Cu.Se","InChIKey":"KTLOQXXVQYUCJU-UHFFFAOYSA-N","Average Mass":206.063,"Monoisotopic Mass":205.77572}
{"CAS":"NOCAS_1045529","Substance Name":"Rhazine","Molecular Formula":"C21H26N2O3","SMILES":"[H]N1C2C(C[C@]3([H])N4C\\C(=C/C)[C@]([H])(C[C@@]24[H])C3(CO)C(=O)OC)C2=CC=CC=C12","InChI":"InChI=1S/C21H26N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,14-15,17-19,22,24H,8-11H2,1-2H3/b12-3+/t14?,15-,17-,18-,19?,21?/m0/s1","InChIKey":"OFQWNEQERHWDMW-MHZKAKLGSA-N","Average Mass":354.45,"Monoisotopic Mass":354.19434}
{"CAS":"348086-71-5","Substance Name":"Pritelivir","IUPAC Name":"N-Methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide","Molecular Formula":"C18H18N4O3S2","SMILES":"CN(C(=O)CC1=CC=C(C=C1)C1=CC=CC=N1)C1=NC(C)=C(S1)S(N)(=O)=O","InChI":"InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)","InChIKey":"IVZKZONQVYTCKC-UHFFFAOYSA-N","Average Mass":402.49,"Monoisotopic Mass":402.08203}
{"CAS":"125-46-2","Substance Name":"Usnic acid","IUPAC Name":"2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione","Molecular Formula":"C18H16O7","SMILES":"CC(=O)C1C(=O)C=C2OC3=C(C(O)=C(C)C(O)=C3C(C)=O)C2(C)C1=O","InChI":"InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3","InChIKey":"CUCUKLJLRRAKFN-UHFFFAOYSA-N","Average Mass":344.319,"Monoisotopic Mass":344.0896}
{"CAS":"244195-31-1","Substance Name":"4-Fluorobutyrfentanyl","Molecular Formula":"C23H29FN2O","SMILES":"CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C23H29FN2O/c1-2-6-23(27)26(21-11-9-20(24)10-12-21)22-14-17-25(18-15-22)16-13-19-7-4-3-5-8-19/h3-5,7-12,22H,2,6,13-18H2,1H3","InChIKey":"QZFMCYUBPSLOBP-UHFFFAOYSA-N","Average Mass":368.496,"Monoisotopic Mass":368.22639}
{"CAS":"75-17-2","Substance Name":"Nitrone","IUPAC Name":"N-Hydroxymethanimine","Molecular Formula":"CH3NO","SMILES":"ON=C","InChI":"InChI=1S/CH3NO/c1-2-3/h3H,1H2","InChIKey":"SQDFHQJTAWCFIB-UHFFFAOYSA-N","Average Mass":45.041,"Monoisotopic Mass":45.02146}
{"CAS":"5191-97-9","Substance Name":"L-Ornithine, 2-oxopentanedioate (1:1)","IUPAC Name":"2-Oxopentanedioic acid--L-ornithine (1/1)","Molecular Formula":"C10H18N2O7","SMILES":"NCCC[C@H](N)C(O)=O.OC(=O)CCC(=O)C(O)=O","InChI":"InChI=1S/C5H12N2O2.C5H6O5/c6-3-1-2-4(7)5(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,6-7H2,(H,8,9);1-2H2,(H,7,8)(H,9,10)/t4-;/m0./s1","InChIKey":"SLPUVFBNQHVEEU-WCCKRBBISA-N","Average Mass":278.261,"Monoisotopic Mass":278.1114}
{"CAS":"748131-14-8","Substance Name":"2C-T-16","Molecular Formula":"C13H19NO2S","SMILES":"COC1=CC(CCN)=C(OC)C=C1SCC=C","InChI":"InChI=1S/C13H19NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3","InChIKey":"BXCMEIZBXNLJKM-UHFFFAOYSA-N","Average Mass":253.36,"Monoisotopic Mass":253.11365}
{"CAS":"NOCAS_1027145","Substance Name":"1-(2Methoxy-4-methyl-5-methylsulfinylphenyl)propan-2-amine","Molecular Formula":"C12H19NO2S","SMILES":"COC1=C(CC(C)N)C=C(C(C)=C1)S(C)=O","InChI":"InChI=1/C12H19NO2S/c1-8-5-11(15-3)10(6-9(2)13)7-12(8)16(4)14/h5,7,9H,6,13H2,1-4H3","InChIKey":"LMQLBXOYCGXTOM-UHFFFAOYNA-N","Average Mass":241.35,"Monoisotopic Mass":241.11365}
{"CAS":"37943-90-1","Substance Name":"Diphenyl-2-pyridylphosphine","IUPAC Name":"2-(Diphenylphosphanyl)pyridine","Molecular Formula":"C17H14NP","SMILES":"C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=N1","InChI":"InChI=1S/C17H14NP/c1-3-9-15(10-4-1)19(16-11-5-2-6-12-16)17-13-7-8-14-18-17/h1-14H","InChIKey":"SVABQOITNJTVNJ-UHFFFAOYSA-N","Average Mass":263.28,"Monoisotopic Mass":263.08639}
{"CAS":"51742-87-1","Substance Name":"(-)-Mefloquine","IUPAC Name":"(S)-[2,8-Bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol","Molecular Formula":"C17H16F6N2O","SMILES":"[H][C@@]1(CCCCN1)[C@@H](O)C1=CC(=NC2=C(C=CC=C12)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1","InChIKey":"XEEQGYMUWCZPDN-DOMZBBRYSA-N","Average Mass":378.318,"Monoisotopic Mass":378.11668}
{"CAS":"87-11-6","Substance Name":"Thiolutin","IUPAC Name":"N-(4-Methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)acetamide","Molecular Formula":"C8H8N2O2S2","SMILES":"CN1C(=O)C(NC(C)=O)=C2SSC=C12","InChI":"InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)","InChIKey":"MHMRAFONCSQAIA-UHFFFAOYSA-N","Average Mass":228.28,"Monoisotopic Mass":228.00272}
{"CAS":"923978-27-2","Substance Name":"Elafibranor","Molecular Formula":"C22H24O4S","SMILES":"CSC1=CC=C(C=C1)C(=O)\\C=C\\C1=CC(C)=C(OC(C)(C)C(O)=O)C(C)=C1","InChI":"InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+","InChIKey":"AFLFKFHDSCQHOL-IZZDOVSWSA-N","Average Mass":384.49,"Monoisotopic Mass":384.13953}
{"CAS":"85509-19-9","Substance Name":"Flusilazole","IUPAC Name":"1-{[Bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole","Molecular Formula":"C16H15F2N3Si","SMILES":"C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3","InChIKey":"FQKUGOMFVDPBIZ-UHFFFAOYSA-N","Average Mass":315.399,"Monoisotopic Mass":315.10033}
{"CAS":"481-18-5","Substance Name":"(3beta,5alpha,22E)-Stigmasta-7,22-dien-3-ol","Molecular Formula":"C29H48O","SMILES":"[H]C(CC)(\\C=C\\[C@@H](C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C","InChI":"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1","InChIKey":"JZVFJDZBLUFKCA-FXIAWGAOSA-N","Average Mass":412.702,"Monoisotopic Mass":412.37052}
{"CAS":"521-12-0","Substance Name":"Dromostanolone proprionate","IUPAC Name":"2alpha-Methyl-3-oxo-5alpha-androstan-17beta-yl propanoate","Molecular Formula":"C23H36O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)[C@H](C)C[C@]12C","InChI":"InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1","InChIKey":"NOTIQUSPUUHHEH-UXOVVSIBSA-N","Average Mass":360.538,"Monoisotopic Mass":360.26644}
{"CAS":"470699-70-8","Substance Name":"Ustalic acid","Molecular Formula":"C19H14O6","SMILES":"OC(=O)C(=C1OCOC1=C(C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H14O6/c20-18(21)14(12-7-3-1-4-8-12)16-17(25-11-24-16)15(19(22)23)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)(H,22,23)","InChIKey":"KEGGPAWMZOAQMC-UHFFFAOYSA-N","Average Mass":338.315,"Monoisotopic Mass":338.07904}
{"CAS":"61553-17-1","Substance Name":"Dibutylchloro(chloromethyl)tin","IUPAC Name":"Dibutyl(chloro)(chloromethyl)stannane","Molecular Formula":"C9H20Cl2Sn","SMILES":"CCCC[Sn](Cl)(CCl)CCCC","InChI":"InChI=1S/2C4H9.CH2Cl.ClH.Sn/c2*1-3-4-2;1-2;;/h2*1,3-4H2,2H3;1H2;1H;/q;;;;+1/p-1","InChIKey":"XWFCEWFXSQFZPI-UHFFFAOYSA-M","Average Mass":317.87,"Monoisotopic Mass":317.99641}
{"CAS":"134234-12-1","Substance Name":"Traxoprodil","IUPAC Name":"1-[(1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol","Molecular Formula":"C20H25NO3","SMILES":"C[C@@H]([C@@H](O)C1=CC=C(O)C=C1)N1CCC(O)(CC1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1","InChIKey":"QEMSVZNTSXPFJA-HNAYVOBHSA-N","Average Mass":327.424,"Monoisotopic Mass":327.18344}
{"CAS":"7778-74-7","Substance Name":"Potassium perchlorate","IUPAC Name":"Potassium perchlorate","Molecular Formula":"ClKO4","SMILES":"[K+].[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/ClHO4.K/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","InChIKey":"YLMGFJXSLBMXHK-UHFFFAOYSA-M","Average Mass":138.54,"Monoisotopic Mass":137.91222}
{"CAS":"2179-37-5","Substance Name":"Bencyclane","IUPAC Name":"3-[(1-Benzylcycloheptyl)oxy]-N,N-dimethylpropan-1-amine","Molecular Formula":"C19H31NO","SMILES":"CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1","InChI":"InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3","InChIKey":"FYJJXENSONZJRG-UHFFFAOYSA-N","Average Mass":289.463,"Monoisotopic Mass":289.24057}
{"CAS":"85643-19-2","Substance Name":"Curculigoside","IUPAC Name":"[2-(beta-D-Glucopyranosyloxy)-5-hydroxyphenyl]methyl 2,6-dimethoxybenzoate","Molecular Formula":"C22H26O11","SMILES":"COC1=CC=CC(OC)=C1C(=O)OCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(O)=C1","InChI":"InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1","InChIKey":"SJJRKHVKAXVFJQ-QKYBYQKWSA-N","Average Mass":466.439,"Monoisotopic Mass":466.14751}
{"CAS":"7444-29-3","Substance Name":"1,3-Dicarboxy-N-[4-(1-hydroxy-3-iminio-3,6a,7,10a-tetrahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzoyl]propan-1-aminide","IUPAC Name":"(1S)-1,3-Dicarboxy-N-{4-[(6aS)-1-hydroxy-3-iminio-3,6a,7,10a-tetrahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}propan-1-aminide","Molecular Formula":"C20H21N7O6","SMILES":"[H][C@@](CCC(O)=O)([N-]C(=O)C1=CC=C(C=C1)N1CN2[C@@]([H])(C1)C=NC1=NC(=[NH2+])N=C(O)C21[H])C(O)=O","InChI":"InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13,15H,5-6,8-9H2,(H5,21,23,25,28,29,30,31,32,33)/t12-,13+,15?/m1/s1","InChIKey":"IXOKAOVBTZVTBV-NEJHNUGDSA-N","Average Mass":455.431,"Monoisotopic Mass":455.15533}
{"CAS":"18539-20-3","Substance Name":"Tetrafluoroberyllate(2-)","Molecular Formula":"BeF4","SMILES":"[Be++].[F-].[F-].[F-].[F-]","InChI":"InChI=1S/Be.4FH/h;4*1H/q+2;;;;/p-4","InChIKey":"UUMYFIKVCFICLB-UHFFFAOYSA-J","Average Mass":85.00689,"Monoisotopic Mass":85.00689}
{"CAS":"6659-60-5","Substance Name":"1,2,4-Butanetriol, 1,2,4-trinitrate","IUPAC Name":"Butane-1,2,4-triyl trinitrate","Molecular Formula":"C4H7N3O9","SMILES":"[O-][N+](=O)OCCC(CO[N+]([O-])=O)O[N+]([O-])=O","InChI":"InChI=1S/C4H7N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11/h4H,1-3H2","InChIKey":"RDLIBIDNLZPAQD-UHFFFAOYSA-N","Average Mass":241.112,"Monoisotopic Mass":241.01823}
{"CAS":"81098-60-4","Substance Name":"Cisapride","IUPAC Name":"4-Amino-5-chloro-N-{(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide","Molecular Formula":"C23H29ClFN3O4","SMILES":"CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC","InChI":"InChI=1/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/s2","InChIKey":"DCSUBABJRXZOMT-HJWBXKIQNA-N","Average Mass":465.95,"Monoisotopic Mass":465.18306}
{"CAS":"141-52-6","Substance Name":"Ethanol, sodium salt","IUPAC Name":"Sodium ethoxide","Molecular Formula":"C2H5NaO","SMILES":"[Na+].CC[O-]","InChI":"InChI=1S/C2H5O.Na/c1-2-3;/h2H2,1H3;/q-1;+1","InChIKey":"QDRKDTQENPPHOJ-UHFFFAOYSA-N","Average Mass":68.051,"Monoisotopic Mass":68.02381}
{"CAS":"57-91-0","Substance Name":"17alpha-Estradiol","IUPAC Name":"Estra-1,3,5(10)-triene-3,17alpha-diol","Molecular Formula":"C18H24O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O","InChI":"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1","InChIKey":"VOXZDWNPVJITMN-SFFUCWETSA-N","Average Mass":272.388,"Monoisotopic Mass":272.17763}
{"CAS":"15402-81-0","Substance Name":"1-(2,3-Dimethoxyphenyl)propan-2-amine","IUPAC Name":"1-(2,3-Dimethoxyphenyl)propan-2-amine","Molecular Formula":"C11H17NO2","SMILES":"COC1=CC=CC(CC(C)N)=C1OC","InChI":"InChI=1/C11H17NO2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6,8H,7,12H2,1-3H3","InChIKey":"DHLWJXGSZDJWKK-UHFFFAOYSA-N","Average Mass":195.262,"Monoisotopic Mass":195.12593}
{"CAS":"13765-26-9","Substance Name":"Gadolinium fluoride (GdF3)","IUPAC Name":"Gadolinium trifluoride","Molecular Formula":"F3Gd","SMILES":"F[Gd](F)F","InChI":"InChI=1S/3FH.Gd/h3*1H;/q;;;+3/p-3","InChIKey":"TYIZUJNEZNBXRS-UHFFFAOYSA-K","Average Mass":214.25,"Monoisotopic Mass":214.91932}
{"CAS":"7418-61-3","Substance Name":"Betaine aldehyde","IUPAC Name":"N,N,N-Trimethyl-2-oxoethan-1-aminium","Molecular Formula":"C5H12NO","SMILES":"C[N+](C)(C)CC=O","InChI":"InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1","InChIKey":"SXKNCCSPZDCRFD-UHFFFAOYSA-N","Average Mass":102.156,"Monoisotopic Mass":102.09134}
{"CAS":"345295-46-7","Substance Name":"Stromemycin","Molecular Formula":"C38H48O12","SMILES":"CCC\\C=C\\C=C\\CCC1=C(C(O)=O)C(O)=CC(OC(=O)C2=C(CC\\C=C\\C=C\\CCC)C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O)=C1","InChI":"InChI=1S/C38H48O12/c1-3-5-7-9-11-13-15-17-23-19-25(21-27(41)29(23)37(46)47)49-38(48)30-24(18-16-14-12-10-8-6-4-2)20-26(40)31(33(30)43)36-35(45)34(44)32(42)28(22-39)50-36/h7-14,19-21,28,32,34-36,39-45H,3-6,15-18,22H2,1-2H3,(H,46,47)/b9-7+,10-8+,13-11+,14-12+/t28-,32-,34+,35-,36+/m1/s1","InChIKey":"NXBPPFVGBDRIOZ-FCWZGUCHSA-N","Average Mass":696.79,"Monoisotopic Mass":696.31458}
{"CAS":"56-91-7","Substance Name":"4-Aminomethylbenzoic acid","IUPAC Name":"4-(Aminomethyl)benzoic acid","Molecular Formula":"C8H9NO2","SMILES":"NCC1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)","InChIKey":"QCTBMLYLENLHLA-UHFFFAOYSA-N","Average Mass":151.165,"Monoisotopic Mass":151.06333}
{"CAS":"548-42-5","Substance Name":"6,8-Dimethyl-8,9-didehydroergoline","IUPAC Name":"6,8-Dimethyl-8,9-didehydroergoline","Molecular Formula":"C16H18N2","SMILES":"CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13","InChI":"InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3","InChIKey":"XJOOMMHNYOJWCZ-UHFFFAOYSA-N","Average Mass":238.334,"Monoisotopic Mass":238.147}
{"CAS":"13939-06-5","Substance Name":"Hexacarbonylmolybdenum","IUPAC Name":"Hexacarbonylmolybdenum","Molecular Formula":"C6MoO6","SMILES":"[O]#C[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]","InChI":"InChI=1S/6CO.Mo/c6*1-2;","InChIKey":"KMKBZNSIJQWHJA-UHFFFAOYSA-N","Average Mass":264.01,"Monoisotopic Mass":265.87489}
{"CAS":"1429-30-7","Substance Name":"Petunidin","IUPAC Name":"2-Hydroxy-6-methoxy-4-(3,5,7-trihydroxy-1-benzopyran-1-ium-2-yl)phenolate--hydrogen chloride (1/1)","Molecular Formula":"C16H13ClO7","SMILES":"Cl.COC1=CC(=CC(O)=C1[O-])C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1","InChI":"InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H","InChIKey":"QULMBDNPZCFSPR-UHFFFAOYSA-N","Average Mass":352.72,"Monoisotopic Mass":352.03498}
{"CAS":"56481-43-7","Substance Name":"Setazindol","IUPAC Name":"(4-Chlorophenyl){2-[(methylamino)methyl]phenyl}methanol","Molecular Formula":"C15H16ClNO","SMILES":"CNCC1=CC=CC=C1C(O)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C15H16ClNO/c1-17-10-12-4-2-3-5-14(12)15(18)11-6-8-13(16)9-7-11/h2-9,15,17-18H,10H2,1H3","InChIKey":"GMQRLEHODLAXAW-UHFFFAOYSA-N","Average Mass":261.75,"Monoisotopic Mass":261.09204}
{"CAS":"502487-67-4","Substance Name":"N1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-N2-tricyclo[3.3.1.13,7]dec-2-yl-1,2-ethanediamine","IUPAC Name":"N~1~-(Adamantan-2-yl)-N~2~-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]ethane-1,2-diamine","Molecular Formula":"C22H38N2","SMILES":"CC(C)=CCC\\C(C)=C\\CNCCNC1C2CC3CC(C2)CC1C3","InChI":"InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+","InChIKey":"JFIBVDBTCDTBRH-REZTVBANSA-N","Average Mass":330.56,"Monoisotopic Mass":330.3035}
{"CAS":"13598-36-2","Substance Name":"Phosphonic acid","IUPAC Name":"Phosphonic acid","Molecular Formula":"H3O3P","SMILES":"OP(O)=O","InChI":"InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)","InChIKey":"ABLZXFCXXLZCGV-UHFFFAOYSA-N","Average Mass":81.995,"Monoisotopic Mass":81.98198}
{"CAS":"156-06-9","Substance Name":"Phenylpyruvic acid","IUPAC Name":"2-Oxo-3-phenylpropanoic acid","Molecular Formula":"C9H8O3","SMILES":"OC(=O)C(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)","InChIKey":"BTNMPGBKDVTSJY-UHFFFAOYSA-N","Average Mass":164.16,"Monoisotopic Mass":164.04734}
{"CAS":"13408-62-3","Substance Name":"Ferric hexacyanide","IUPAC Name":"Hexakis(cyanido-kappaC)ferrate(3-)","Molecular Formula":"C6FeN6","SMILES":"N#[C-][Fe+3]([C-]#N)([C-]#N)([C-]#N)([C-]#N)[C-]#N","InChI":"InChI=1S/6CN.Fe/c6*1-2;/q6*-1;+3","InChIKey":"YAGKRVSRTSUGEY-UHFFFAOYSA-N","Average Mass":211.955,"Monoisotopic Mass":211.95503}
{"CAS":"299-20-7","Substance Name":"Etamycin","Molecular Formula":"C44H62N8O11","SMILES":"CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@@H](N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2C[C@@H](O)CN2C1=O)C1=CC=CC=C1","InChI":"InChI=1/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)/t25-,26-,27+,29+,30+,31+,34-,36-,37-/s2","InChIKey":"SATIISJKSAELDC-WIFQOAFJNA-N","Average Mass":879.025,"Monoisotopic Mass":878.4538}
{"CAS":"89672-11-7","Substance Name":"Cioteronel","IUPAC Name":"4-(5-Methoxyheptyl)hexahydropentalen-2(1H)-one","Molecular Formula":"C16H28O2","SMILES":"CCC(CCCCC1CCC2CC(=O)CC12)OC","InChI":"InChI=1/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3","InChIKey":"KDULJHFMZBRAHO-UHFFFAOYSA-N","Average Mass":252.398,"Monoisotopic Mass":252.20893}
{"CAS":"479077-02-6","Substance Name":"MMPIP","IUPAC Name":"6-(4-Methoxyphenyl)-5-methyl-3-(pyridin-4-yl)[1,2]oxazolo[4,5-c]pyridin-4(5H)-one","Molecular Formula":"C19H15N3O3","SMILES":"COC1=CC=C(C=C1)C1=CC2=C(C(=NO2)C2=CC=NC=C2)C(=O)N1C","InChI":"InChI=1S/C19H15N3O3/c1-22-15(12-3-5-14(24-2)6-4-12)11-16-17(19(22)23)18(21-25-16)13-7-9-20-10-8-13/h3-11H,1-2H3","InChIKey":"PDWYBOZNEVALOV-UHFFFAOYSA-N","Average Mass":333.347,"Monoisotopic Mass":333.11134}
{"CAS":"15258-80-7","Substance Name":"Ferrichrome A","Molecular Formula":"C41H58FeN9O20","SMILES":"[Fe+3].C\\C(CC(O)=O)=C\\C(=O)N([O-])CCCC1NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN([O-])C(=O)\\C=C(\\C)CC(O)=O)NC(=O)C(CCCN([O-])C(=O)\\C=C(/C)CC(O)=O)NC1=O","InChI":"InChI=1/C41H58N9O20.Fe/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25;/h13-15,25-29,51-52H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62);/q-3;+3/b22-13-,23-14+,24-15-;","InChIKey":"GLLVIRNJIQOQJW-LDEMJYSLNA-N","Average Mass":1052.803,"Monoisotopic Mass":1052.31475}
{"CAS":"NOCAS_1045160","Substance Name":"Mendipite"}
{"CAS":"13395-16-9","Substance Name":"Copper(II) acetylacetonate","IUPAC Name":"Bis(pentane-2,4-dionato-kappa~2~O~2~,O~4~)copper","Molecular Formula":"C10H14CuO4","SMILES":"[Cu++].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/2C5H7O2.Cu/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2","InChIKey":"KMOVDRADWUSGIH-UHFFFAOYSA-N","Average Mass":261.764,"Monoisotopic Mass":261.01881}
{"CAS":"26227-73-6","Substance Name":"4-Methoxybenzilidine-4'-butylaniline","IUPAC Name":"N-(4-Butylphenyl)-1-(4-methoxyphenyl)methanimine","Molecular Formula":"C18H21NO","SMILES":"CCCCC1=CC=C(C=C1)N=CC1=CC=C(OC)C=C1","InChI":"InChI=1S/C18H21NO/c1-3-4-5-15-6-10-17(11-7-15)19-14-16-8-12-18(20-2)13-9-16/h6-14H,3-5H2,1-2H3","InChIKey":"FEIWNULTQYHCDN-UHFFFAOYSA-N","Average Mass":267.372,"Monoisotopic Mass":267.16231}
{"CAS":"1314-08-5","Substance Name":"Palladium monoxide","IUPAC Name":"(Oxido)palladium","Molecular Formula":"OPd","SMILES":"O=[Pd]","InChI":"InChI=1S/O.Pd","InChIKey":"HBEQXAKJSGXAIQ-UHFFFAOYSA-N","Average Mass":122.42,"Monoisotopic Mass":121.89839}
{"CAS":"54845-95-3","Substance Name":"15-Hydroxyicosatetraenoic acid","Molecular Formula":"C20H32O3","SMILES":"CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O","InChI":"InChI=1/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/s2","InChIKey":"JSFATNQSLKRBCI-ZLPVULQLNA-N","Average Mass":320.473,"Monoisotopic Mass":320.23514}
{"CAS":"1241-94-7","Substance Name":"2-Ethylhexyl diphenyl phosphate","IUPAC Name":"2-Ethylhexyl diphenyl phosphate","Molecular Formula":"C20H27O4P","SMILES":"CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1","InChI":"InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3","InChIKey":"CGSLYBDCEGBZCG-UHFFFAOYSA-N","Average Mass":362.406,"Monoisotopic Mass":362.1647}
{"CAS":"18696-26-9","Substance Name":"Sinapine","IUPAC Name":"2-{[(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C16H24NO5","SMILES":"COC1=CC(\\C=C\\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O","InChI":"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1","InChIKey":"HUJXHFRXWWGYQH-UHFFFAOYSA-O","Average Mass":310.369,"Monoisotopic Mass":310.1649}
{"CAS":"1505484-82-1","Substance Name":"Daridorexant","Molecular Formula":"C23H23ClN6O2","SMILES":"COC1=CC=C(N2N=CC=N2)C(=C1)C(=O)N1CCC[C@@]1(C)C1=NC2=C(C)C(Cl)=CC=C2N1","InChI":"InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1","InChIKey":"NBGABHGMJVIVBW-QHCPKHFHSA-N","Average Mass":450.93,"Monoisotopic Mass":450.1571}
{"CAS":"10534-89-1","Substance Name":"Hexaamminecobalt trichloride","IUPAC Name":"Hexaamminecobalt(3+) trichloride","Molecular Formula":"Cl3CoH18N6","SMILES":"N.N.N.N.N.N.[Cl-].[Cl-].[Cl-].[Co+3]","InChI":"InChI=1S/3ClH.Co.6H3N/h3*1H;;6*1H3/q;;;+3;;;;;;/p-3","InChIKey":"JXBGZYGSWFSYFI-UHFFFAOYSA-K","Average Mass":267.47,"Monoisotopic Mass":265.99905}
{"CAS":"NOCAS_1032109","Substance Name":"Eoxin E4","Molecular Formula":"C23H37NO5S","SMILES":"[H]C(SC[C@H](N)C(O)=O)(\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O)[C@@H](O)CCCCC","InChI":"InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1","InChIKey":"JLJNENVYAVKECZ-HRXVJLLUSA-N","Average Mass":439.61,"Monoisotopic Mass":439.23924}
{"CAS":"59-51-8","Substance Name":"DL-Methionine","IUPAC Name":"Methionine","Molecular Formula":"C5H11NO2S","SMILES":"CSCCC(N)C(O)=O","InChI":"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","InChIKey":"FFEARJCKVFRZRR-UHFFFAOYSA-N","Average Mass":149.21,"Monoisotopic Mass":149.05105}
{"CAS":"62989-33-7","Substance Name":"(6R)-Tetrahydrobiopterin","IUPAC Name":"(6R)-2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one","Molecular Formula":"C9H15N5O3","SMILES":"[H][C@@]1(CNC2=C(N1)C(=O)N=C(N)N2)[C@@H](O)[C@H](C)O","InChI":"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1","InChIKey":"FNKQXYHWGSIFBK-RPDRRWSUSA-N","Average Mass":241.251,"Monoisotopic Mass":241.11749}
{"CAS":"5941-36-6","Substance Name":"Estrazinol","IUPAC Name":"(1R,3aR,10bR,12aS)-1-Ethynyl-8-methoxy-12a-methyl-1,2,3,3a,5,6,10b,11,12,12a-decahydrocyclopenta[5,6]pyrido[2,1-a]isoquinolin-1-ol","Molecular Formula":"C20H25NO2","SMILES":"COC1=CC2=C(C=C1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C)N1CC2","InChI":"InChI=1S/C20H25NO2/c1-4-20(22)11-8-18-19(20,2)10-7-17-16-6-5-15(23-3)13-14(16)9-12-21(17)18/h1,5-6,13,17-18,22H,7-12H2,2-3H3/t17-,18-,19+,20+/m1/s1","InChIKey":"NTHOJXSFNBUDMY-ZRNYENFQSA-N","Average Mass":311.425,"Monoisotopic Mass":311.18853}
{"CAS":"335-57-9","Substance Name":"Perfluoroheptane","IUPAC Name":"Hexadecafluoroheptane","Molecular Formula":"C7F16","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23","InChIKey":"LGUZHRODIJCVOC-UHFFFAOYSA-N","Average Mass":388.051,"Monoisotopic Mass":387.97445}
{"CAS":"2244737-98-0","Substance Name":"Brorphine","Molecular Formula":"C20H22BrN3O","SMILES":"CC(N1CCC(CC1)N1C(=O)NC2=C1C=CC=C2)C1=CC=C(Br)C=C1","InChI":"InChI=1/C20H22BrN3O/c1-14(15-6-8-16(21)9-7-15)23-12-10-17(11-13-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-9,14,17H,10-13H2,1H3,(H,22,25)","InChIKey":"CNOFBGYRMCBVLO-UHFFFAOYNA-N","Average Mass":400.32,"Monoisotopic Mass":399.09463}
{"CAS":"1870799-79-3","Substance Name":"AB-CHFUPYCA","IUPAC Name":"N~2~-[1-(Cyclohexylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]valinamide","Molecular Formula":"C22H29FN4O2","SMILES":"CC(C)C(NC(=O)C1=CC(=NN1CC1CCCCC1)C1=CC=C(F)C=C1)C(N)=O","InChI":"InChI=1/C22H29FN4O2/c1-14(2)20(21(24)28)25-22(29)19-12-18(16-8-10-17(23)11-9-16)26-27(19)13-15-6-4-3-5-7-15/h8-12,14-15,20H,3-7,13H2,1-2H3,(H2,24,28)(H,25,29)","InChIKey":"NDYOOVJIZQTGHY-UHFFFAOYSA-N","Average Mass":400.498,"Monoisotopic Mass":400.22745}
{"CAS":"34323-15-4","Substance Name":"Germacrene C","IUPAC Name":"(1E,3E,7E)-1,7-Dimethyl-4-(propan-2-yl)cyclodeca-1,3,7-triene","Molecular Formula":"C15H24","SMILES":"CC(C)C1=C/C=C(C)/CC\\C=C(C)\\CC\\1","InChI":"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+","InChIKey":"WYGLLWYGQRUNLF-XZCMGSLHSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"NOCAS_1045920","Substance Name":"Tetraiodonickelate","Molecular Formula":"I4Ni","SMILES":"I[Ni--](I)(I)I","InChI":"InChI=1S/4HI.Ni/h4*1H;/q;;;;+2/p-4","InChIKey":"ACFHNWZUXKXTIX-UHFFFAOYSA-J","Average Mass":566.3124,"Monoisotopic Mass":565.55432}
{"CAS":"144494-65-5","Substance Name":"Tirofiban","IUPAC Name":"N-(Butane-1-sulfonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine","Molecular Formula":"C22H36N2O5S","SMILES":"CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O","InChI":"InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1","InChIKey":"COKMIXFXJJXBQG-NRFANRHFSA-N","Average Mass":440.6,"Monoisotopic Mass":440.23449}
{"CAS":"25395-66-8","Substance Name":"6-Ascorbyl stearate","IUPAC Name":"2-(3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl octadecanoate (incorrect configuration definition!, non-preferred name)","Molecular Formula":"C24H42O7","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O","InChI":"InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3/t19-,23+/m0/s1","InChIKey":"LITUBCVUXPBCGA-WMZHIEFXSA-N","Average Mass":442.593,"Monoisotopic Mass":442.29305}
{"CAS":"227472-48-2","Substance Name":"Aminocandin","Molecular Formula":"C56H79N9O14","SMILES":"CCCCCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)CC1=CC=C(O)C=C1)NCCN","InChI":"InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1","InChIKey":"UMNFJRNUJIBDSK-NMVZEWDOSA-N","Average Mass":1102.297,"Monoisotopic Mass":1101.57465}
{"CAS":"10448-96-1","Substance Name":"Almestrone","IUPAC Name":"3-Hydroxy-7alpha-methylestra-1(10),2,4-trien-17-one","Molecular Formula":"C19H24O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C19H24O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h3-4,10-11,15-16,18,20H,5-9H2,1-2H3/t11-,15-,16+,18-,19+/m1/s1","InChIKey":"JUAJXSMWFOFDFC-MNHDCVOLSA-N","Average Mass":284.399,"Monoisotopic Mass":284.17763}
{"CAS":"1156-92-9","Substance Name":"4-Androstenediol","IUPAC Name":"Androst-4-ene-3beta,17beta-diol","Molecular Formula":"C19H30O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"BTTWKVFKBPAFDK-LOVVWNRFSA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"7785-23-1","Substance Name":"Silver bromide (AgBr)","IUPAC Name":"Silver(1+) bromide","Molecular Formula":"AgBr","SMILES":"Br[Ag]","InChI":"InChI=1S/Ag.BrH/h;1H/q+1;/p-1","InChIKey":"ADZWSOLPGZMUMY-UHFFFAOYSA-M","Average Mass":187.772,"Monoisotopic Mass":185.82343}
{"CAS":"16506-27-7","Substance Name":"Bendamustine","IUPAC Name":"4-{5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoic acid","Molecular Formula":"C16H21Cl2N3O2","SMILES":"CN1C(CCCC(O)=O)=NC2=C1C=CC(=C2)N(CCCl)CCCl","InChI":"InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)","InChIKey":"YTKUWDBFDASYHO-UHFFFAOYSA-N","Average Mass":358.26,"Monoisotopic Mass":357.10108}
{"CAS":"NOCAS_1032748","Substance Name":"14-Methoxydihydromorphinone","Molecular Formula":"C18H21NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@@]1(CCC2=O)OC","InChI":"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-11(20)15(14)23-16(17)12(21)5-6-18(17,22-2)13(19)9-10/h3-4,13,16,20H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1","InChIKey":"FCIDDJPMOSRHJG-XFKAJCMBSA-N","Average Mass":315.369,"Monoisotopic Mass":315.14706}
{"CAS":"61481-19-4","Substance Name":"4-tert-Butyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide","IUPAC Name":"4-tert-Butyl-2,6,7-trioxa-1lambda~5~-phosphabicyclo[2.2.2]octan-1-one","Molecular Formula":"C8H15O4P","SMILES":"CC(C)(C)C12COP(=O)(OC1)OC2","InChI":"InChI=1S/C8H15O4P/c1-7(2,3)8-4-10-13(9,11-5-8)12-6-8/h4-6H2,1-3H3","InChIKey":"CNBZOKKOTFTYLW-UHFFFAOYSA-N","Average Mass":206.178,"Monoisotopic Mass":206.0708}
{"CAS":"190-24-9","Substance Name":"Hexabenzocoronene","IUPAC Name":"Hexabenzo[bc,ef,hi,kl,no,qr]coronene","Molecular Formula":"C42H18","SMILES":"C1=CC2=C3C(=C1)C1=CC=CC4=C1C1=C5C6=C(C=CC=C46)C4=CC=CC6=C7C=CC=C8C9=C(C2=CC=C9)C(=C31)C(=C78)C5=C46","InChI":"InChI=1S/C42H18/c1-7-19-21-9-2-11-23-25-13-4-15-27-29-17-6-18-30-28-16-5-14-26-24-12-3-10-22-20(8-1)31(19)37-38(32(21)23)40(34(25)27)42(36(29)30)41(35(26)28)39(37)33(22)24/h1-18H","InChIKey":"IVJZBYVRLJZOOQ-UHFFFAOYSA-N","Average Mass":522.606,"Monoisotopic Mass":522.14085}
{"CAS":"10138-52-0","Substance Name":"Gadolinium(III) chloride","IUPAC Name":"Gadolinium trichloride","Molecular Formula":"Cl3Gd","SMILES":"[Cl-].[Cl-].[Cl-].[Gd+3]","InChI":"InChI=1S/3ClH.Gd/h3*1H;/q;;;+3/p-3","InChIKey":"MEANOSLIBWSCIT-UHFFFAOYSA-K","Average Mass":263.6,"Monoisotopic Mass":262.83067}
{"CAS":"244195-32-2","Substance Name":"4-Fluoroisobutyryl fentanyl","Molecular Formula":"C23H29FN2O","SMILES":"CC(C)C(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3","InChIKey":"OZDOSQNUJIXEOR-UHFFFAOYSA-N","Average Mass":368.496,"Monoisotopic Mass":368.22639}
{"CAS":"25608-40-6","Substance Name":"L-Aspartic acid, homopolymer"}
{"CAS":"51-49-0","Substance Name":"Dextrothyroxine","IUPAC Name":"O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine","Molecular Formula":"C15H11I4NO4","SMILES":"N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O","InChI":"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1","InChIKey":"XUIIKFGFIJCVMT-GFCCVEGCSA-N","Average Mass":776.874,"Monoisotopic Mass":776.68669}
{"CAS":"181695-72-7","Substance Name":"Valdecoxib","IUPAC Name":"4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide","Molecular Formula":"C16H14N2O3S","SMILES":"CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O","InChI":"InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)","InChIKey":"LNPDTQAFDNKSHK-UHFFFAOYSA-N","Average Mass":314.36,"Monoisotopic Mass":314.07251}
{"CAS":"175414-77-4","Substance Name":"Vosaroxin","IUPAC Name":"7-[(3S,4S)-3-Methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid","Molecular Formula":"C18H19N5O4S","SMILES":"CN[C@H]1CN(C[C@@H]1OC)C1=NC2=C(C=C1)C(=O)C(=CN2C1=NC=CS1)C(O)=O","InChI":"InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1","InChIKey":"XZAFZXJXZHRNAQ-STQMWFEESA-N","Average Mass":401.44,"Monoisotopic Mass":401.11577}
{"CAS":"22149-28-6","Substance Name":"16-Hydroxytabersonine","Molecular Formula":"C21H24N2O3","SMILES":"CC[C@@]12CC(C(=O)OC)=C3NC4=C(C=CC(O)=C4)[C@@]33CCN(CC=C1)[C@@H]23","InChI":"InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1","InChIKey":"FXUFRJQCBVSCRZ-ACRUOGEOSA-N","Average Mass":352.434,"Monoisotopic Mass":352.17869}
{"CAS":"56-73-5","Substance Name":"Glucose 6-phosphate","IUPAC Name":"6-O-Phosphono-alpha-D-glucopyranose","Molecular Formula":"C6H13O9P","SMILES":"O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1","InChIKey":"NBSCHQHZLSJFNQ-DVKNGEFBSA-N","Average Mass":260.135,"Monoisotopic Mass":260.02972}
{"CAS":"73803-48-2","Substance Name":"Tripamide","IUPAC Name":"4-Chloro-N-[(3aR,7S,7aS)-octahydro-2H-4,7-methanoisoindol-2-yl]-3-sulfamoylbenzamide","Molecular Formula":"C16H20ClN3O3S","SMILES":"NS(=O)(=O)C1=C(Cl)C=CC(=C1)C(=O)NN1C[C@H]2[C@H]3CCC(C3)[C@H]2C1","InChI":"InChI=1S/C16H20ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H,19,21)(H2,18,22,23)/t9-,10?,12-,13+/m0/s1","InChIKey":"UHLOVGKIEARANS-FZMOHWGLSA-N","Average Mass":369.86,"Monoisotopic Mass":369.09139}
{"CAS":"31252-42-3","Substance Name":"Piperidine, 4-(phenylmethyl)-","IUPAC Name":"4-Benzylpiperidine","Molecular Formula":"C12H17N","SMILES":"C(C1CCNCC1)C1=CC=CC=C1","InChI":"InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2","InChIKey":"ABGXADJDTPFFSZ-UHFFFAOYSA-N","Average Mass":175.275,"Monoisotopic Mass":175.1361}
{"CAS":"3001-72-7","Substance Name":"1,5-Diazabicyclo(4.3.0)non-5-ene","IUPAC Name":"2,3,4,6,7,8-Hexahydropyrrolo[1,2-a]pyrimidine","Molecular Formula":"C7H12N2","SMILES":"C1CN2CCCN=C2C1","InChI":"InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2","InChIKey":"SGUVLZREKBPKCE-UHFFFAOYSA-N","Average Mass":124.187,"Monoisotopic Mass":124.10005}
{"CAS":"1187-84-4","Substance Name":"S-Methylcysteine","IUPAC Name":"S-Methyl-L-cysteine","Molecular Formula":"C4H9NO2S","SMILES":"CSC[C@H](N)C(O)=O","InChI":"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1","InChIKey":"IDIDJDIHTAOVLG-VKHMYHEASA-N","Average Mass":135.18,"Monoisotopic Mass":135.0354}
{"CAS":"587-26-8","Substance Name":"Carbonic acid, lanthanum(3+) salt (3:2)","IUPAC Name":"Lanthanum carbonate (2/3)","Molecular Formula":"C3La2O9","SMILES":"[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O","InChI":"InChI=1S/3CH2O3.2La/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6","InChIKey":"NZPIUJUFIFZSPW-UHFFFAOYSA-H","Average Mass":457.835,"Monoisotopic Mass":457.76695}
{"CAS":"502759-67-3","Substance Name":"Bromodragonfly","IUPAC Name":"(2R)-1-(8-Bromobenzo[1,2-b:4,5-b']difuran-4-yl)propan-2-amine","Molecular Formula":"C13H12BrNO2","SMILES":"C[C@@H](N)CC1=C2C=COC2=C(Br)C2=C1OC=C2","InChI":"InChI=1S/C13H12BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h2-5,7H,6,15H2,1H3/t7-/m1/s1","InChIKey":"GIKPTWKWYXCBEC-SSDOTTSWSA-N","Average Mass":294.148,"Monoisotopic Mass":293.00514}
{"CAS":"5743-27-1","Substance Name":"L-Ascorbic acid calcium salt (2:1)","IUPAC Name":"Calcium bis{(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate} (non-preferred name)","Molecular Formula":"C12H14CaO12","SMILES":"[Ca++].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-]","InChI":"InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1","InChIKey":"BLORRZQTHNGFTI-ZZMNMWMASA-L","Average Mass":390.31,"Monoisotopic Mass":390.01112}
{"CAS":"246146-55-4","Substance Name":"BIIE-0246","IUPAC Name":"N~5~-(Diaminomethylidene)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-N~2~-[(1-{2-oxo-2-[4-(6-oxo-6,11-dihydro-5H-dibenzo[b,e]azepin-11-yl)piperazin-1-yl]ethyl}cyclopentyl)acetyl]-L-orn\nithinamide","Molecular Formula":"C49H57N11O6","SMILES":"NC(N)=NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C2C3=CC=CC=C3NC(=O)C3=CC=CC=C23)CCCC1)C(=O)NCCN1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43?/m0/s1","InChIKey":"RSJAXPUYVJKAAA-JPGJPTAESA-N","Average Mass":896.066,"Monoisotopic Mass":895.44933}
{"CAS":"156-62-7","Substance Name":"Calcium cyanamide","Molecular Formula":"CCaN2","SMILES":"[Ca++].[N--]C#N","InChI":"InChI=1S/CN2.Ca/c2-1-3;/q-2;+2","InChIKey":"MYFXBBAEXORJNB-UHFFFAOYSA-N","Average Mass":80.103,"Monoisotopic Mass":79.96874}
{"CAS":"76-01-7","Substance Name":"Pentachloroethane","IUPAC Name":"1,1,1,2,2-Pentachloroethane","Molecular Formula":"C2HCl5","SMILES":"ClC(Cl)C(Cl)(Cl)Cl","InChI":"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H","InChIKey":"BNIXVQGCZULYKV-UHFFFAOYSA-N","Average Mass":202.28,"Monoisotopic Mass":199.85209}
{"CAS":"24219-97-4","Substance Name":"Mianserin","IUPAC Name":"2-Methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine","Molecular Formula":"C18H20N2","SMILES":"CN1CCN2C(C1)C1=CC=CC=C1CC1=C2C=CC=C1","InChI":"InChI=1/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3","InChIKey":"UEQUQVLFIPOEMF-UHFFFAOYSA-N","Average Mass":264.372,"Monoisotopic Mass":264.16265}
{"CAS":"5251-34-3","Substance Name":"Cloprednol","IUPAC Name":"6-Chloro-11,17,21-trihydroxypregna-1,4,6-triene-3,20-dione","Molecular Formula":"C21H25ClO5","SMILES":"C[C@]12C[C@H](O)[C@H]3[C@@H](C=C(Cl)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1","InChIKey":"YTJIBEDMAQUYSZ-FDNPDPBUSA-N","Average Mass":392.88,"Monoisotopic Mass":392.13905}
{"CAS":"6988-81-4","Substance Name":"2-(3,4-Dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl hexopyranoside","IUPAC Name":"2-(3,4-Dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl beta-D-glucopyranoside","Molecular Formula":"C22H23O12","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O","InChI":"InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1","InChIKey":"CCQDWIRWKWIUKK-QKYBYQKWSA-O","Average Mass":479.413,"Monoisotopic Mass":479.1184}
{"CAS":"2363-71-5","Substance Name":"Heneicosanoic acid","IUPAC Name":"Henicosanoic acid","Molecular Formula":"C21H42O2","SMILES":"CCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)","InChIKey":"CKDDRHZIAZRDBW-UHFFFAOYSA-N","Average Mass":326.565,"Monoisotopic Mass":326.31848}
{"CAS":"161265-03-8","Substance Name":"Xantphos","IUPAC Name":"(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(diphenylphosphane)","Molecular Formula":"C39H32OP2","SMILES":"CC1(C)C2=C(OC3=C1C=CC=C3P(C1=CC=CC=C1)C1=CC=CC=C1)C(=CC=C2)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C39H32OP2/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,1-2H3","InChIKey":"CXNIUSPIQKWYAI-UHFFFAOYSA-N","Average Mass":578.632,"Monoisotopic Mass":578.19284}
{"CAS":"2957-21-3","Substance Name":"Sakuranetin","IUPAC Name":"5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C16H14O5","SMILES":"COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","InChIKey":"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"912545-86-9","Substance Name":"Smoothened agonist","IUPAC Name":"3-Chloro-N-[(1r,4r)-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide","Molecular Formula":"C28H28ClN3OS","SMILES":"CN[C@H]1CC[C@@H](CC1)N(CC1=CC(=CC=C1)C1=CC=NC=C1)C(=O)C1=C(Cl)C2=CC=CC=C2S1","InChI":"InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-","InChIKey":"VFSUUTYAEQOIMW-YHBQERECSA-N","Average Mass":490.06,"Monoisotopic Mass":489.16416}
{"CAS":"76963-41-2","Substance Name":"Nizatidine","IUPAC Name":"N~1~-{2-[({2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}-N'~1~-methyl-2-nitroethene-1,1-diamine","Molecular Formula":"C12H21N5O2S2","SMILES":"CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O","InChI":"InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3","InChIKey":"SGXXNSQHWDMGGP-UHFFFAOYSA-N","Average Mass":331.45,"Monoisotopic Mass":331.11367}
{"CAS":"31959-85-0","Substance Name":"Calcium hexonate 4-O-hexopyranosylhexonate (1/1/1)","IUPAC Name":"Calcium 4-O-beta-D-galactopyranosyl-D-gluconate D-gluconate (1/1/1)","Molecular Formula":"C18H32CaO19","SMILES":"[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O","InChI":"InChI=1S/C12H22O12.C6H12O7.Ca/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;/m11./s1","InChIKey":"YPCRNBPOUVJVMU-LCGAVOCYSA-L","Average Mass":592.513,"Monoisotopic Mass":592.11637}
{"CAS":"1332-07-6","Substance Name":"Zinc borate","IUPAC Name":"Zinc borate (3/2)","Molecular Formula":"B2O6Zn3","SMILES":"[Zn++].[Zn++].[Zn++].[O-]B([O-])[O-].[O-]B([O-])[O-]","InChI":"InChI=1S/2BO3.3Zn/c2*2-1(3)4;;;/q2*-3;3*+2","InChIKey":"BIKXLKXABVUSMH-UHFFFAOYSA-N","Average Mass":313.75,"Monoisotopic Mass":309.77552}
{"CAS":"93-51-6","Substance Name":"2-Methoxy-4-methylphenol","IUPAC Name":"2-Methoxy-4-methylphenol","Molecular Formula":"C8H10O2","SMILES":"COC1=CC(C)=CC=C1O","InChI":"InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3","InChIKey":"PETRWTHZSKVLRE-UHFFFAOYSA-N","Average Mass":138.166,"Monoisotopic Mass":138.06808}
{"CAS":"75-05-8","Substance Name":"Acetonitrile","IUPAC Name":"Acetonitrile","Molecular Formula":"C2H3N","SMILES":"CC#N","InChI":"InChI=1S/C2H3N/c1-2-3/h1H3","InChIKey":"WEVYAHXRMPXWCK-UHFFFAOYSA-N","Average Mass":41.053,"Monoisotopic Mass":41.02655}
{"CAS":"175013-18-0","Substance Name":"Pyraclostrobin","IUPAC Name":"Methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate","Molecular Formula":"C19H18ClN3O4","SMILES":"CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1","InChI":"InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3","InChIKey":"HZRSNVGNWUDEFX-UHFFFAOYSA-N","Average Mass":387.82,"Monoisotopic Mass":387.09858}
{"CAS":"52742-40-2","Substance Name":"Alimadol","IUPAC Name":"N-(3-Methoxy-3,3-diphenylpropyl)prop-2-en-1-amine","Molecular Formula":"C19H23NO","SMILES":"COC(CCNCC=C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H23NO/c1-3-15-20-16-14-19(21-2,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,20H,1,14-16H2,2H3","InChIKey":"QFSWEWNANAHUNE-UHFFFAOYSA-N","Average Mass":281.399,"Monoisotopic Mass":281.17796}
{"CAS":"12003-67-7","Substance Name":"Lithium aluminate (LiAlO2)","IUPAC Name":"Lithium dioxoalumanuide","Molecular Formula":"AlLiO2","SMILES":"[Li+].O=[Al-]=O","InChI":"InChI=1S/Al.Li.2O/q-1;+1;;","InChIKey":"VDENSUSFMBFCRI-UHFFFAOYSA-N","Average Mass":65.92,"Monoisotopic Mass":65.98737}
{"CAS":"NOCAS_1029794","Substance Name":"(3S,4S)-3-[2,6-Dihydroxy-4-(2-methyl-2-octanyl)phenyl]-4-isopropenyl-1-cyclohexene-1-carboxylic acid","Molecular Formula":"C25H36O4","SMILES":"[H][C@@]1(CCC(=C[C@]1([H])C1=C(O)C=C(C=C1O)C(C)(C)CCCCCC)C(O)=O)C(C)=C","InChI":"InChI=1S/C25H36O4/c1-6-7-8-9-12-25(4,5)18-14-21(26)23(22(27)15-18)20-13-17(24(28)29)10-11-19(20)16(2)3/h13-15,19-20,26-27H,2,6-12H2,1,3-5H3,(H,28,29)/t19-,20+/m1/s1","InChIKey":"LDMILSDGSQMZOB-UXHICEINSA-N","Average Mass":400.559,"Monoisotopic Mass":400.26136}
{"CAS":"1366-99-0","Substance Name":"3-[(6-Deoxyhexopyranosyl)oxy]-5,12,14-trihydroxy-19-oxocard-20(22)-enolide","IUPAC Name":"3-[(6-Deoxyhexopyranosyl)oxy]-5,12,14-trihydroxy-19-oxocard-20(22)-enolide","Molecular Formula":"C29H42O11","SMILES":"CC1OC(OC2CCC3(C=O)C4CC(O)C5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O","InChI":"InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3","InChIKey":"MFIXZHBJWSBQJA-UHFFFAOYSA-N","Average Mass":566.644,"Monoisotopic Mass":566.27271}
{"CAS":"350-12-9","Substance Name":"Sulbentine","IUPAC Name":"3,5-Dibenzyl-1,3,5-thiadiazinane-2-thione","Molecular Formula":"C17H18N2S2","SMILES":"S=C1SCN(CC2=CC=CC=C2)CN1CC1=CC=CC=C1","InChI":"InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2","InChIKey":"QFVAWNPSRQWSDU-UHFFFAOYSA-N","Average Mass":314.47,"Monoisotopic Mass":314.09114}
{"CAS":"1414-45-5","Substance Name":"Nisin","IUPAC Name":"N-{(1S,4S,7S,8S,11R,14S,17R,20S)-7-[(N~2~-{(3R,9S,12S,15S,21S,22S)-21-({N~2~-[(6R,9S,10S,15aS)-10-{[(3R,6S,12S,15S)-12-[(2S)-Butan-2-yl]-15-{[(2Z)-2-(L-isoleucylamino)but-2-enoyl]amino}-9-methylidene-\n6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-carbonyl]amino}-9-methyl-1,4,11-trioxododecahydro-1H,9H-pyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecine-6-carbonyl]-L-\nlysyl}amino)-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosane-3-carbonyl}-L-asparaginyl-L-methionyl-L-lysyl)amino]-14-\n[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosane-17-carbonyl}-L-seryl-L-isoleucyl-L-histidyl-N-(3-{[(1S)-5-amino-1-carboxypenty\nl]amino}-3-oxoprop-1-en-2-yl)-L-valinamide","Molecular Formula":"C143H230N42O37S7","SMILES":"CC[C@H](C)[C@H](N)C(=O)N\\C(=C/C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C(=C)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H]1[C@H](C)SC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1[C@H](C)SC[C@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1[C@H](C)SC[C@@H]2NC(=O)[C@H](NC(=O)[C@H](C)NC1=O)[C@H](C)SC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(O)=O","InChI":"InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27-/t69-,70-,71-,72-,75-,76-,77-,78-,79-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,105-,106-,107-,108-,109+,110+,111+,112+/m0/s1","InChIKey":"NVNLLIYOARQCIX-NIMBGDMISA-N","Average Mass":3354.09,"Monoisotopic Mass":3351.5452}
{"CAS":"21770-86-5","Substance Name":"VM_(nerve agent)","IUPAC Name":"S-[2-(Diethylamino)ethyl] O-ethyl methylphosphonothioate","Molecular Formula":"C9H22NO2PS","SMILES":"CCOP(C)(=O)SCCN(CC)CC","InChI":"InChI=1/C9H22NO2PS/c1-5-10(6-2)8-9-14-13(4,11)12-7-3/h5-9H2,1-4H3","InChIKey":"BKWMHKJLXIRTAI-UHFFFAOYSA-N","Average Mass":239.31,"Monoisotopic Mass":239.11089}
{"CAS":"1350821-24-7","Substance Name":"UWA-101","Molecular Formula":"C13H17NO2","SMILES":"CNC(CC1=CC2=C(OCO2)C=C1)C1CC1","InChI":"InChI=1/C13H17NO2/c1-14-11(10-3-4-10)6-9-2-5-12-13(7-9)16-8-15-12/h2,5,7,10-11,14H,3-4,6,8H2,1H3","InChIKey":"DNROCNZQNQSVOG-UHFFFAOYNA-N","Average Mass":219.284,"Monoisotopic Mass":219.12593}
{"CAS":"58204-17-4","Substance Name":"Roussin's red salt","Molecular Formula":"Fe2N4Na2O4S2","SMILES":"[Na+].[Na+].[S--].[S--].[Fe+].[Fe+].N#[O].N#[O].N#[O].N#[O]","InChI":"InChI=1S/2Fe.4NO.2Na.2S/c;;4*1-2;;;;/q2*+1;;;;;2*+1;2*-2","InChIKey":"RBHBDWLZXGIKFR-UHFFFAOYSA-N","Average Mass":341.81,"Monoisotopic Mass":341.78551}
{"CAS":"1851-23-6","Substance Name":"Etiocholanediol","IUPAC Name":"5beta-Androstane-3alpha,17beta-diol","Molecular Formula":"C19H32O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/s2","InChIKey":"CBMYJHIOYJEBSB-GCXXXECGSA-N","Average Mass":292.463,"Monoisotopic Mass":292.24023}
{"CAS":"1400742-41-7","Substance Name":"Quinolin-8-yl 2-fluoro-1-pentyl-1H-indole-3-carboxylate","IUPAC Name":"Quinolin-8-yl 1-(5-fluoropentyl)-1H-indole-3-carboxylate","Molecular Formula":"C23H21FN2O2","SMILES":"FCCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=C1C=CC=C2","InChI":"InChI=1S/C23H21FN2O2/c24-13-4-1-5-15-26-16-19(18-10-2-3-11-20(18)26)23(27)28-21-12-6-8-17-9-7-14-25-22(17)21/h2-3,6-12,14,16H,1,4-5,13,15H2","InChIKey":"MBOCMBFDYVSGLJ-UHFFFAOYSA-N","Average Mass":376.431,"Monoisotopic Mass":376.15871}
{"CAS":"65-29-2","Substance Name":"Gallamine triethiodide","IUPAC Name":"2-{2,3-Bis[2-(triethylazaniumyl)ethoxy]phenoxy}-N,N,N-triethylethan-1-aminium triiodide","Molecular Formula":"C30H60I3N3O3","SMILES":"[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC","InChI":"InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3","InChIKey":"REEUVFCVXKWOFE-UHFFFAOYSA-K","Average Mass":891.541,"Monoisotopic Mass":891.17688}
{"CAS":"207740-38-3","Substance Name":"2-[4-(Ethylsulfanyl)-2,5-dimethoxyphenyl]-N-hydroxyethan-1-amine","IUPAC Name":"2-[4-(Ethylsulfanyl)-2,5-dimethoxyphenyl]-N-hydroxyethan-1-amine","Molecular Formula":"C12H19NO3S","SMILES":"CCSC1=C(OC)C=C(CCNO)C(OC)=C1","InChI":"InChI=1S/C12H19NO3S/c1-4-17-12-8-10(15-2)9(5-6-13-14)7-11(12)16-3/h7-8,13-14H,4-6H2,1-3H3","InChIKey":"XGFJCRNRWOXGQM-UHFFFAOYSA-N","Average Mass":257.35,"Monoisotopic Mass":257.10856}
{"CAS":"58970-76-6","Substance Name":"Ubenimex","IUPAC Name":"N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoyl]-D-leucine","Molecular Formula":"C16H24N2O4","SMILES":"CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14+/m1/s1","InChIKey":"VGGGPCQERPFHOB-MCIONIFRSA-N","Average Mass":308.378,"Monoisotopic Mass":308.17361}
{"CAS":"1127498-03-6","Substance Name":"ADX-71149","Molecular Formula":"C20H25ClN2O","SMILES":"CCCCN1C=CC(N2CCC(CC2)C2=CC=CC=C2)=C(Cl)C1=O","InChI":"InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3","InChIKey":"HYOGJHCDLQSAHX-UHFFFAOYSA-N","Average Mass":344.88,"Monoisotopic Mass":344.16554}
{"CAS":"636-28-2","Substance Name":"1,2,4,5-Tetrabromobenzene","IUPAC Name":"1,2,4,5-Tetrabromobenzene","Molecular Formula":"C6H2Br4","SMILES":"BrC1=CC(Br)=C(Br)C=C1Br","InChI":"InChI=1S/C6H2Br4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H","InChIKey":"QCKHVNQHBOGZER-UHFFFAOYSA-N","Average Mass":393.698,"Monoisotopic Mass":389.689}
{"CAS":"18854-01-8","Substance Name":"Isoxathion","IUPAC Name":"O,O-Diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothioate","Molecular Formula":"C13H16NO4PS","SMILES":"CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3","InChIKey":"SDMSCIWHRZJSRN-UHFFFAOYSA-N","Average Mass":313.31,"Monoisotopic Mass":313.05377}
{"CAS":"122752-15-2","Substance Name":"Deltorphin I, ala(2)-","IUPAC Name":"L-Tyrosyl-D-alanyl-L-phenylalanyl-L-alpha-aspartyl-L-valyl-L-valylglycinamide","Molecular Formula":"C37H52N8O10","SMILES":"CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(C)C)C(=O)NCC(N)=O","InChI":"InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31+/m1/s1","InChIKey":"CJAORFIPPWIGPG-QXYJMILXSA-N","Average Mass":768.869,"Monoisotopic Mass":768.38064}
{"CAS":"2168-61-8","Substance Name":"3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione","Molecular Formula":"C19H24O4","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC1=C(C)C=CC(O)=C1O","InChI":"InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1","InChIKey":"YUHVBHDSVLKFNI-NJSLBKSFSA-N","Average Mass":316.397,"Monoisotopic Mass":316.16746}
{"CAS":"57542-85-5","Substance Name":"Gold pentafluoride","Molecular Formula":"AuF5","SMILES":"F[Au](F)(F)(F)F","InChI":"InChI=1S/Au.5FH/h;5*1H/q+5;;;;;/p-5","InChIKey":"QLYSAMSIXPXFDZ-UHFFFAOYSA-I","Average Mass":291.95859,"Monoisotopic Mass":291.95859}
{"CAS":"25608-12-2","Substance Name":"Potassium polyacrylate"}
{"CAS":"102676-47-1","Substance Name":"Fadrozole","IUPAC Name":"4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile","Molecular Formula":"C14H13N3","SMILES":"N#CC1=CC=C(C=C1)C1CCCC2=CN=CN12","InChI":"InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2","InChIKey":"CLPFFLWZZBQMAO-UHFFFAOYSA-N","Average Mass":223.279,"Monoisotopic Mass":223.11095}
{"CAS":"7783-93-9","Substance Name":"Silver perchlorate","IUPAC Name":"Silver(1+) perchlorate","Molecular Formula":"AgClO4","SMILES":"[Ag+].[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/Ag.ClHO4/c;2-1(3,4)5/h;(H,2,3,4,5)/q+1;/p-1","InChIKey":"YDHABVNRCBNRNZ-UHFFFAOYSA-M","Average Mass":207.31,"Monoisotopic Mass":205.8536}
{"CAS":"112-27-6","Substance Name":"Triethylene glycol","IUPAC Name":"2,2'-[Ethane-1,2-diylbis(oxy)]di(ethan-1-ol)","Molecular Formula":"C6H14O4","SMILES":"OCCOCCOCCO","InChI":"InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChIKey":"ZIBGPFATKBEMQZ-UHFFFAOYSA-N","Average Mass":150.174,"Monoisotopic Mass":150.08921}
{"CAS":"457-87-4","Substance Name":"N-Ethyl-1-phenylpropan-2-amine","IUPAC Name":"N-Ethyl-1-phenylpropan-2-amine","Molecular Formula":"C11H17N","SMILES":"CCNC(C)CC1=CC=CC=C1","InChI":"InChI=1/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3","InChIKey":"YAGBSNMZQKEFCO-UHFFFAOYSA-N","Average Mass":163.264,"Monoisotopic Mass":163.1361}
{"CAS":"5776-76-1","Substance Name":"DL-Butestrol","Molecular Formula":"C16H18O2","SMILES":"C[C@H]([C@@H](C)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1/C16H18O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-12,17-18H,1-2H3/t11-,12-/s2","InChIKey":"GDUYFVYTXYOMSJ-XXCBQWOANA-N","Average Mass":242.318,"Monoisotopic Mass":242.13068}
{"CAS":"7619-17-2","Substance Name":"m-Hydroxynorephedrine","IUPAC Name":"3-(2-Amino-1-hydroxypropyl)phenol","Molecular Formula":"C9H13NO2","SMILES":"CC(N)C(O)C1=CC(O)=CC=C1","InChI":"InChI=1/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3","InChIKey":"WXFIGDLSSYIKKV-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"1229-55-6","Substance Name":"C.I. Solvent Red 1","IUPAC Name":"1-[(2-Methoxyphenyl)diazenyl]naphthalen-2-ol","Molecular Formula":"C17H14N2O2","SMILES":"COC1=C(C=CC=C1)N=NC1=C2C=CC=CC2=CC=C1O","InChI":"InChI=1S/C17H14N2O2/c1-21-16-9-5-4-8-14(16)18-19-17-13-7-3-2-6-12(13)10-11-15(17)20/h2-11,20H,1H3","InChIKey":"ALLOLPOYFRLCCX-UHFFFAOYSA-N","Average Mass":278.311,"Monoisotopic Mass":278.10553}
{"CAS":"1197922-03-4","Substance Name":"Coprinol","Molecular Formula":"C15H22O2","SMILES":"CC1=C2CC(C)(C)CC2=C(O)C(C)=C1CCO","InChI":"InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3","InChIKey":"GCMUHPCLXBXQDH-UHFFFAOYSA-N","Average Mass":234.339,"Monoisotopic Mass":234.16198}
{"CAS":"28100-77-8","Substance Name":"5,6-Dihydro-5(alpha-thyminyl)thymine","IUPAC Name":"5-[(2,6-Dihydroxy-5-methyl-4,5-dihydropyrimidin-5-yl)methyl]pyrimidine-2,4-diol","Molecular Formula":"C10H12N4O4","SMILES":"CC1(CC2=CN=C(O)N=C2O)CN=C(O)N=C1O","InChI":"InChI=1/C10H12N4O4/c1-10(4-12-9(18)14-7(10)16)2-5-3-11-8(17)13-6(5)15/h3H,2,4H2,1H3,(H2,11,13,15,17)(H2,12,14,16,18)","InChIKey":"RQDDFAKFBFKUBC-UHFFFAOYSA-N","Average Mass":252.23,"Monoisotopic Mass":252.08586}
{"CAS":"12698-55-4","Substance Name":"Dolichol, dihydrogen phosphate"}
{"CAS":"150206-15-8","Substance Name":"6-{[(2,5-Dioxopyrrolidin-1-yl)oxy]carbonyl}-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthene]-3',6'-diyl diacetate","IUPAC Name":"6-{[(2,5-Dioxopyrrolidin-1-yl)oxy]carbonyl}-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthene]-3',6'-diyl diacetate","Molecular Formula":"C29H19NO11","SMILES":"CC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=C(C=C3)C(=O)ON1C(=O)CCC1=O)C1=C(O2)C=C(OC(C)=O)C=C1","InChI":"InChI=1S/C29H19NO11/c1-14(31)37-17-4-7-20-23(12-17)39-24-13-18(38-15(2)32)5-8-21(24)29(20)22-11-16(3-6-19(22)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34/h3-8,11-13H,9-10H2,1-2H3","InChIKey":"JGPOSNWWINVNFV-UHFFFAOYSA-N","Average Mass":557.467,"Monoisotopic Mass":557.09581}
{"CAS":"92-49-9","Substance Name":"N-(2-Chloroethyl)-N-ethylaniline","IUPAC Name":"N-(2-Chloroethyl)-N-ethylaniline","Molecular Formula":"C10H14ClN","SMILES":"CCN(CCCl)C1=CC=CC=C1","InChI":"InChI=1S/C10H14ClN/c1-2-12(9-8-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3","InChIKey":"DBDNQNARCHWMSP-UHFFFAOYSA-N","Average Mass":183.68,"Monoisotopic Mass":183.08148}
{"CAS":"5188-73-8","Substance Name":"Axillarin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O8","SMILES":"COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC(O)=C(O)C=C2)C=C1O","InChI":"InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3","InChIKey":"KIGVXRGRNLQNNI-UHFFFAOYSA-N","Average Mass":346.291,"Monoisotopic Mass":346.06887}
{"CAS":"213549-32-7","Substance Name":"Agosterol A","Molecular Formula":"C33H52O8","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=C[C@H](OC(C)=O)[C@@]4([H])[C@@H](OC(C)=O)[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)OC(C)=O)[C@H](C)[C@H](O)CCC(C)C","InChI":"InChI=1S/C33H52O8/c1-17(2)9-12-25(37)18(3)23-10-11-24-22-15-28(40-20(5)35)30-31(41-21(6)36)27(39-19(4)34)13-14-32(30,7)29(22)26(38)16-33(23,24)8/h15,17-18,23-31,37-38H,9-14,16H2,1-8H3/t18-,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33+/m0/s1","InChIKey":"SUIRSZOPEPPNGJ-JGEDILIOSA-N","Average Mass":576.771,"Monoisotopic Mass":576.36622}
{"CAS":"79067-61-1","Substance Name":"Iminosuccinic acid","IUPAC Name":"2-Iminobutanedioic acid","Molecular Formula":"C4H5NO4","SMILES":"OC(=O)CC(=N)C(O)=O","InChI":"InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)","InChIKey":"NMUOATVLLQEYHI-UHFFFAOYSA-N","Average Mass":131.087,"Monoisotopic Mass":131.02186}
{"CAS":"110-38-3","Substance Name":"Ethyl decanoate","IUPAC Name":"Ethyl decanoate","Molecular Formula":"C12H24O2","SMILES":"CCCCCCCCCC(=O)OCC","InChI":"InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3","InChIKey":"RGXWDWUGBIJHDO-UHFFFAOYSA-N","Average Mass":200.322,"Monoisotopic Mass":200.17763}
{"CAS":"1185-55-3","Substance Name":"Trimethoxymethylsilane","IUPAC Name":"Trimethoxy(methyl)silane","Molecular Formula":"C4H12O3Si","SMILES":"CO[Si](C)(OC)OC","InChI":"InChI=1S/C4H12O3Si/c1-5-8(4,6-2)7-3/h1-4H3","InChIKey":"BFXIKLCIZHOAAZ-UHFFFAOYSA-N","Average Mass":136.222,"Monoisotopic Mass":136.05557}
{"CAS":"629-11-8","Substance Name":"1,6-Hexanediol","IUPAC Name":"Hexane-1,6-diol","Molecular Formula":"C6H14O2","SMILES":"OCCCCCCO","InChI":"InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2","InChIKey":"XXMIOPMDWAUFGU-UHFFFAOYSA-N","Average Mass":118.176,"Monoisotopic Mass":118.09938}
{"CAS":"20354-26-1","Substance Name":"Methazole","IUPAC Name":"2-(3,4-Dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione","Molecular Formula":"C9H6Cl2N2O3","SMILES":"CN1C(=O)ON(C1=O)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3","InChIKey":"LRUUNMYPIBZBQH-UHFFFAOYSA-N","Average Mass":261.06,"Monoisotopic Mass":259.97555}
{"CAS":"108-03-2","Substance Name":"1-Nitropropane","IUPAC Name":"1-Nitropropane","Molecular Formula":"C3H7NO2","SMILES":"CCC[N+]([O-])=O","InChI":"InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3","InChIKey":"JSZOAYXJRCEYSX-UHFFFAOYSA-N","Average Mass":89.094,"Monoisotopic Mass":89.04768}
{"CAS":"56073-07-5","Substance Name":"Difenacoum","IUPAC Name":"3-[3-([1,1'-Biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C31H24O3","SMILES":"OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12","InChI":"InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2","InChIKey":"FVQITOLOYMWVFU-UHFFFAOYSA-N","Average Mass":444.53,"Monoisotopic Mass":444.17255}
{"CAS":"47747-56-8","Substance Name":"Talampicillin","IUPAC Name":"3-Oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-[2-amino(phenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate","Molecular Formula":"C24H23N3O6S","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)C(N)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)OC1OC(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15?,16-,17+,20-,23?/m1/s1","InChIKey":"SOROUYSPFADXSN-XDBZAZGESA-N","Average Mass":481.52,"Monoisotopic Mass":481.13076}
{"CAS":"572-30-5","Substance Name":"Avicularin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl alpha-L-arabinofuranoside","Molecular Formula":"C20H18O11","SMILES":"OC[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O","InChI":"InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1","InChIKey":"BDCDNTVZSILEOY-UXYNSRGZSA-N","Average Mass":434.353,"Monoisotopic Mass":434.08491}
{"CAS":"23180-57-6","Substance Name":"Paeoniflorin","IUPAC Name":"[(1aR,2S,3aR,5R,5aR,5bS)-1a-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoate","Molecular Formula":"C23H28O11","SMILES":"[H][C@@]12C[C@@]3(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]1(COC(=O)C1=CC=CC=C1)[C@@]1([H])O[C@]2(O)C[C@]3(C)O1","InChI":"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1","InChIKey":"YKRGDOXKVOZESV-WRJNSLSBSA-N","Average Mass":480.466,"Monoisotopic Mass":480.16316}
{"CAS":"501-19-9","Substance Name":"Chavibetol","IUPAC Name":"2-Methoxy-5-(prop-2-en-1-yl)phenol","Molecular Formula":"C10H12O2","SMILES":"COC1=C(O)C=C(CC=C)C=C1","InChI":"InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3","InChIKey":"NPBVQXIMTZKSBA-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"41537-67-1","Substance Name":"1-Cyclohexyl-4-(1,2-diphenylethyl)piperazine","IUPAC Name":"1-Cyclohexyl-4-(1,2-diphenylethyl)piperazine","Molecular Formula":"C24H32N2","SMILES":"C(C(N1CCN(CC1)C1CCCCC1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C24H32N2/c1-4-10-21(11-5-1)20-24(22-12-6-2-7-13-22)26-18-16-25(17-19-26)23-14-8-3-9-15-23/h1-2,4-7,10-13,23-24H,3,8-9,14-20H2","InChIKey":"IGBRRSIHEGCUEN-UHFFFAOYSA-N","Average Mass":348.534,"Monoisotopic Mass":348.25655}
{"CAS":"13062-00-5","Substance Name":"(4Z)-1-Methyl-4-(6-methyl-5-hepten-2-ylidene)cyclohexene","Molecular Formula":"C15H24","SMILES":"CC(C)=CCC\\C(C)=C1\\CCC(C)=CC1","InChI":"InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+","InChIKey":"XBGUIVFBMBVUEG-CCEZHUSRSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"10038-98-9","Substance Name":"Germanium tetrachloride","IUPAC Name":"Tetrachlorogermane","Molecular Formula":"Cl4Ge","SMILES":"Cl[Ge](Cl)(Cl)Cl","InChI":"InChI=1S/Cl4Ge/c1-5(2,3)4","InChIKey":"IEXRMSFAVATTJX-UHFFFAOYSA-N","Average Mass":214.43,"Monoisotopic Mass":213.79659}
{"CAS":"2854-32-2","Substance Name":"4-((2-(p-Chlorobenzoyl)-5-methoxy-2-methyl-3-indolyl)acetyl)morpholine","IUPAC Name":"2-[2-(4-Chlorobenzoyl)-5-methoxy-2-methyl-2H-indol-3-yl]-1-(morpholin-4-yl)ethan-1-one","Molecular Formula":"C23H23ClN2O4","SMILES":"COC1=CC2=C(CC(=O)N3CCOCC3)C(C)(N=C2C=C1)C(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C23H23ClN2O4/c1-23(22(28)15-3-5-16(24)6-4-15)19(14-21(27)26-9-11-30-12-10-26)18-13-17(29-2)7-8-20(18)25-23/h3-8,13H,9-12,14H2,1-2H3","InChIKey":"OOKFHWWAUUITQR-UHFFFAOYSA-N","Average Mass":426.9,"Monoisotopic Mass":426.13464}
{"CAS":"2752-65-0","Substance Name":"Gambogic acid","Molecular Formula":"C38H44O8","SMILES":"[H][C@@]12C[C@H]3C=C4C(=O)C5=C(O)C6=C(O[C@](C)(CCC=C(C)C)C=C6)C(CC=C(C)C)=C5O[C@@]14[C@@](C\\C=C(\\C)C(O)=O)(OC2(C)C)C3=O","InChI":"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1","InChIKey":"GEZHEQNLKAOMCA-RRZNCOCZSA-N","Average Mass":628.762,"Monoisotopic Mass":628.30362}
{"CAS":"NOCAS_1032706","Substance Name":"FDU-NNE1","Molecular Formula":"C26H19FN2O","SMILES":"FC1=CC=C(CN2C=C(C(=O)NC3=C4C=CC=CC4=CC=C3)C3=C2C=CC=C3)C=C1","InChI":"InChI=1S/C26H19FN2O/c27-20-14-12-18(13-15-20)16-29-17-23(22-9-3-4-11-25(22)29)26(30)28-24-10-5-7-19-6-1-2-8-21(19)24/h1-15,17H,16H2,(H,28,30)","InChIKey":"XYSIFMHZXZATQO-UHFFFAOYSA-N","Average Mass":394.449,"Monoisotopic Mass":394.14814}
{"CAS":"70445-33-9","Substance Name":"3-[(2-Ethylhexyl)oxy]propane-1,2-diol","IUPAC Name":"3-[(2-Ethylhexyl)oxy]propane-1,2-diol","Molecular Formula":"C11H24O3","SMILES":"CCCCC(CC)COCC(O)CO","InChI":"InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3","InChIKey":"NCZPCONIKBICGS-UHFFFAOYSA-N","Average Mass":204.31,"Monoisotopic Mass":204.17255}
{"CAS":"98569-62-1","Substance Name":"Mallotochromene","IUPAC Name":"1-{3-[(8-Acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl}ethan-1-one","Molecular Formula":"C24H26O8","SMILES":"COC1=C(CC2=C(O)C(C(C)=O)=C3OC(C)(C)C=CC3=C2O)C(O)=C(C(C)=O)C(O)=C1C","InChI":"InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3","InChIKey":"DIXWVWLWNGDQEC-UHFFFAOYSA-N","Average Mass":442.464,"Monoisotopic Mass":442.16277}
{"CAS":"69377-81-7","Substance Name":"Fluroxypyr","IUPAC Name":"[(4-Amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid","Molecular Formula":"C7H5Cl2FN2O3","SMILES":"NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl","InChI":"InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)","InChIKey":"MEFQWPUMEMWTJP-UHFFFAOYSA-N","Average Mass":255.03,"Monoisotopic Mass":253.96613}
{"CAS":"11024-24-1","Substance Name":"Digitonin","IUPAC Name":"(25R)-2alpha,15-Dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside (incor\nrect configuration definition!)","Molecular Formula":"C56H92O29","SMILES":"C[C@H]1[C@H]2[C@@H](O[C@]11CC[C@@H](C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C","InChI":"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1","InChIKey":"UVYVLBIGDKGWPX-XJVHMSFUSA-N","Average Mass":1229.323,"Monoisotopic Mass":1228.57243}
{"CAS":"123441-03-2","Substance Name":"Rivastigmine","IUPAC Name":"3-[(1S)-1-(Dimethylamino)ethyl]phenyl ethyl(methyl)carbamate","Molecular Formula":"C14H22N2O2","SMILES":"CCN(C)C(=O)OC1=CC(=CC=C1)[C@H](C)N(C)C","InChI":"InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1","InChIKey":"XSVMFMHYUFZWBK-NSHDSACASA-N","Average Mass":250.342,"Monoisotopic Mass":250.16813}
{"CAS":"471-80-7","Substance Name":"Steviol","IUPAC Name":"13alpha-Hydroxy-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid","Molecular Formula":"C20H30O3","SMILES":"[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O","InChI":"InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1","InChIKey":"QFVOYBUQQBFCRH-VQSWZGCSSA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"10028-22-5","Substance Name":"Ferric sulfate","IUPAC Name":"Iron(3+) sulfate (2/3)","Molecular Formula":"Fe2O12S3","SMILES":"[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6","InChIKey":"RUTXIHLAWFEWGM-UHFFFAOYSA-H","Average Mass":399.86,"Monoisotopic Mass":399.72506}
{"CAS":"327-97-9","Substance Name":"Chlorogenic acid","IUPAC Name":"(1S,3R,4R,5R)-3-{[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid","Molecular Formula":"C16H18O9","SMILES":"O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O","InChI":"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1","InChIKey":"CWVRJTMFETXNAD-NCZKRNLISA-N","Average Mass":354.311,"Monoisotopic Mass":354.09508}
{"CAS":"5470-11-1","Substance Name":"Hydroxylamine hydrochloride","IUPAC Name":"Hydroxyammonium chloride","Molecular Formula":"ClH4NO","SMILES":"[Cl-].[NH3+]O","InChI":"InChI=1S/ClH.H4NO/c;1-2/h1H;2H,1H3/q;+1/p-1","InChIKey":"WCYJQVALWQMJGE-UHFFFAOYSA-M","Average Mass":69.49,"Monoisotopic Mass":68.99814}
{"CAS":"864070-44-0","Substance Name":"Empagliflozin","Molecular Formula":"C23H27ClO7","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC(CC2=CC=C(O[C@H]3CCOC3)C=C2)=C(Cl)C=C1","InChI":"InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1","InChIKey":"OBWASQILIWPZMG-QZMOQZSNSA-N","Average Mass":450.91,"Monoisotopic Mass":450.14453}
{"CAS":"98049-69-5","Substance Name":"Lipoxin B4","IUPAC Name":"(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-Trihydroxyicosa-6,8,10,12-tetraenoic acid","Molecular Formula":"C20H32O5","SMILES":"CCCCC[C@H](O)[C@H](O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O","InChI":"InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1","InChIKey":"UXVRTOKOJOMENI-WLPVFMORSA-N","Average Mass":352.471,"Monoisotopic Mass":352.22497}
{"CAS":"2181-04-6","Substance Name":"Potassium canrenoate","IUPAC Name":"Potassium 3-[(1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propanoate (non-preferred name)","Molecular Formula":"C22H29KO4","SMILES":"[K+].C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)CCC([O-])=O","InChI":"InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/q;+1/p-1/t16-,17+,18+,20+,21+,22-;/m1./s1","InChIKey":"JTZQCHFUGHIPDF-RYVBEKKQSA-M","Average Mass":396.568,"Monoisotopic Mass":396.17029}
{"CAS":"8002-26-4","Substance Name":"Tall oil"}
{"CAS":"2637-34-5","Substance Name":"2-Mercaptopyridine","IUPAC Name":"Pyridine-2-thiol","Molecular Formula":"C5H5NS","SMILES":"SC1=CC=CC=N1","InChI":"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","InChIKey":"WHMDPDGBKYUEMW-UHFFFAOYSA-N","Average Mass":111.16,"Monoisotopic Mass":111.01427}
{"CAS":"61-53-0","Substance Name":"Indole, 3-(2-(ethylamino)ethyl)-","IUPAC Name":"N-Ethyl-2-(1H-indol-3-yl)ethan-1-amine","Molecular Formula":"C12H16N2","SMILES":"CCNCCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C12H16N2/c1-2-13-8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,13-14H,2,7-8H2,1H3","InChIKey":"TZWUSTVNAVKAPA-UHFFFAOYSA-N","Average Mass":188.274,"Monoisotopic Mass":188.13135}
{"CAS":"30525-89-4","Substance Name":"Paraformaldehyde"}
{"CAS":"3315-16-0","Substance Name":"Silver cyanate","IUPAC Name":"Silver(1+) cyanate","Molecular Formula":"CAgNO","SMILES":"[Ag+].[O-]C#N","InChI":"InChI=1S/CHNO.Ag/c2-1-3;/h3H;/q;+1/p-1","InChIKey":"DWBPIWPCOSHWCK-UHFFFAOYSA-M","Average Mass":149.885,"Monoisotopic Mass":148.90308}
{"CAS":"546-71-4","Substance Name":"Ethyl 4-nitrophenyl ethylphosphonate","IUPAC Name":"Ethyl 4-nitrophenyl ethylphosphonate","Molecular Formula":"C10H14NO5P","SMILES":"CCOP(=O)(CC)OC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3","InChIKey":"XXUJMEYKYHETBZ-UHFFFAOYSA-N","Average Mass":259.198,"Monoisotopic Mass":259.06096}
{"CAS":"1461-22-9","Substance Name":"Tributyltin chloride","IUPAC Name":"Tributyl(chloro)stannane","Molecular Formula":"C12H27ClSn","SMILES":"CCCC[Sn](Cl)(CCCC)CCCC","InChI":"InChI=1S/3C4H9.ClH.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H;/q;;;;+1/p-1","InChIKey":"GCTFWCDSFPMHHS-UHFFFAOYSA-M","Average Mass":325.51,"Monoisotopic Mass":326.08233}
{"CAS":"2618-41-9","Substance Name":"Mirestrol","IUPAC Name":"(1R,2S,4aS,10bR,12S,12aS)-1,2,4a,8-Tetrahydroxy-11,11-dimethyl-2,3,10b,11,12,12a-hexahydro-1H-2,12-methanobenzo[b]naphtho[2,1-d]pyran-4(4aH)-one","Molecular Formula":"C20H22O6","SMILES":"[H][C@@]12C[C@]3(O)CC(=O)[C@@](O)(C4=COC5=CC(O)=CC=C5[C@@]4([H])C1(C)C)[C@]2([H])[C@H]3O","InChI":"InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19-,20-/m0/s1","InChIKey":"RJKLDOLOCIQYFS-WZNKSHDTSA-N","Average Mass":358.39,"Monoisotopic Mass":358.14164}
{"CAS":"96203-70-2","Substance Name":"(+)-Pancratistatin","IUPAC Name":"(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-Pentahydroxy-1,3,4,4a,5,11b-hexahydro-9H-[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one","Molecular Formula":"C14H15NO8","SMILES":"O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)C3=C(O)C4=C(OCO4)C=C23)[C@@H]1O","InChI":"InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1","InChIKey":"VREZDOWOLGNDPW-ALTGWBOUSA-N","Average Mass":325.273,"Monoisotopic Mass":325.07977}
{"CAS":"1032900-25-6","Substance Name":"Ceritinib","IUPAC Name":"5-Chloro-N~2~-{5-methyl-4-(piperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine","Molecular Formula":"C28H36ClN5O3S","SMILES":"CC(C)OC1=C(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)C=C(C)C(=C1)C1CCNCC1","InChI":"InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)","InChIKey":"VERWOWGGCGHDQE-UHFFFAOYSA-N","Average Mass":558.14,"Monoisotopic Mass":557.22274}
{"CAS":"1345964-89-7","Substance Name":"ML-154","Molecular Formula":"C29H26BrN2PS","SMILES":"[Br-].CC1=C(N2C=CC=CC2=[N+]1C\\C=C\\C1=CC=CC=C1)P(=S)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C29H26N2PS.BrH/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25;/h2-22H,23H2,1H3;1H/q+1;/p-1/b16-13+;","InChIKey":"CJAQCMBWGUOBIX-ZUQRMPMESA-M","Average Mass":545.48,"Monoisotopic Mass":544.07377}
{"CAS":"5749-67-7","Substance Name":"Carbaspirin calcium","IUPAC Name":"Calcium 2-(acetyloxy)benzoate--urea (1/2/1)","Molecular Formula":"C19H18CaN2O9","SMILES":"[Ca++].NC(N)=O.CC(=O)OC1=CC=CC=C1C([O-])=O.CC(=O)OC1=CC=CC=C1C([O-])=O","InChI":"InChI=1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2","InChIKey":"VYMUGTALCSPLDM-UHFFFAOYSA-L","Average Mass":458.436,"Monoisotopic Mass":458.06382}
{"CAS":"33286-30-5","Substance Name":"Carboxyatractyloside","Molecular Formula":"C31H44K2O18S2","SMILES":"[K+].[K+].[H][C@@]1(C[C@@]2(C)[C@]3([H])CC[C@@H]4C[C@@]3(CC[C@]2([H])C(C1)(C(O)=O)C(O)=O)[C@@H](O)C4=C)O[C@@H]1O[C@H](CO)[C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]1OC(=O)CC(C)C","InChI":"InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-;;/m1../s1","InChIKey":"FPJGZZYAZUKPAD-WWJHHVHBSA-L","Average Mass":846.99,"Monoisotopic Mass":846.12432}
{"CAS":"1225617-75-3","Substance Name":"Benzedrone","IUPAC Name":"2-(Benzylamino)-1-(4-methylphenyl)propan-1-one","Molecular Formula":"C17H19NO","SMILES":"CC(NCC1=CC=CC=C1)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C17H19NO/c1-13-8-10-16(11-9-13)17(19)14(2)18-12-15-6-4-3-5-7-15/h3-11,14,18H,12H2,1-2H3","InChIKey":"KWHZRPBDEAQYDE-UHFFFAOYSA-N","Average Mass":253.345,"Monoisotopic Mass":253.14666}
{"CAS":"184162-64-9","Substance Name":"2-[[[5-(2,6-Dimethoxyphenyl)-1-[4-[[[3-(dimethylamino)propyl]methylamino]carbonyl]-2-(1-methylethyl)phenyl]-1H-pyrazol-3-yl]carbonyl]amino]tricyclo[3.3.1.13,7]decane-2-carboxylic acid","IUPAC Name":"2-({5-(2,6-Dimethoxyphenyl)-1-[4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-(propan-2-yl)phenyl]-1H-pyrazole-3-carbonyl}amino)adamantane-2-carboxylic acid","Molecular Formula":"C39H51N5O6","SMILES":"[H]C12CC3CC(C1)CC([H])(C3)C2(NC(=O)C1=NN(C(=C1)C1=C(OC)C=CC=C1OC)C1=C(C=C(C=C1)C(=O)N(C)CCCN(C)C)C(C)C)C(O)=O","InChI":"InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)","InChIKey":"LWULHXVBLMWCHO-UHFFFAOYSA-N","Average Mass":685.866,"Monoisotopic Mass":685.38393}
{"CAS":"768295-94-9","Substance Name":"N,alpha-Dimethyl-beta-phenyl-phenethylamine","IUPAC Name":"N-Methyl-1,1-diphenylpropan-2-amine","Molecular Formula":"C16H19N","SMILES":"CNC(C)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C16H19N/c1-13(17-2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3","InChIKey":"YZFPOMOQFPMBPK-UHFFFAOYSA-N","Average Mass":225.335,"Monoisotopic Mass":225.15175}
{"CAS":"14457-64-8","Substance Name":"Aluminum oxide (AlO)","Molecular Formula":"AlHO","SMILES":"O=[AlH]","InChI":"InChI=1S/Al.O.H","InChIKey":"AQEZCDJYCYMVIB-UHFFFAOYSA-N","Average Mass":43.989,"Monoisotopic Mass":43.98428}
{"CAS":"75-02-5","Substance Name":"Vinyl fluoride","IUPAC Name":"Fluoroethene","Molecular Formula":"C2H3F","SMILES":"FC=C","InChI":"InChI=1S/C2H3F/c1-2-3/h2H,1H2","InChIKey":"XUCNUKMRBVNAPB-UHFFFAOYSA-N","Average Mass":46.044,"Monoisotopic Mass":46.02188}
{"CAS":"65576-45-6","Substance Name":"Asenapine","IUPAC Name":"(3aR,12bR)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole","Molecular Formula":"C17H16ClNO","SMILES":"CN1C[C@@H]2[C@@H](C1)C1=CC(Cl)=CC=C1OC1=CC=CC=C21","InChI":"InChI=1/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/s2","InChIKey":"VSWBSWWIRNCQIJ-PTTDRDKLNA-N","Average Mass":285.77,"Monoisotopic Mass":285.09204}
{"CAS":"83880-70-0","Substance Name":"Dexamethasone acefurate","IUPAC Name":"21-(Acetyloxy)-9-fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate","Molecular Formula":"C29H33FO8","SMILES":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)COC(C)=O","InChI":"InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1","InChIKey":"DDIWRLSEGOVQQD-BJRLRHTOSA-N","Average Mass":528.573,"Monoisotopic Mass":528.21595}
{"CAS":"52842-59-8","Substance Name":"1-(2,5-Dimethoxy-4-methylphenyl)butan-2-amine","IUPAC Name":"(2R)-1-(2,5-Dimethoxy-4-methylphenyl)butan-2-amine","Molecular Formula":"C13H21NO2","SMILES":"CC[C@@H](N)CC1=C(OC)C=C(C)C(OC)=C1","InChI":"InChI=1S/C13H21NO2/c1-5-11(14)7-10-8-12(15-3)9(2)6-13(10)16-4/h6,8,11H,5,7,14H2,1-4H3/t11-/m1/s1","InChIKey":"MLYCFWZIAJAIGW-LLVKDONJSA-N","Average Mass":223.316,"Monoisotopic Mass":223.15723}
{"CAS":"505-71-5","Substance Name":"N,N'-Dinitroethylenediamine","IUPAC Name":"N,N'-Ethane-1,2-diyldinitramide","Molecular Formula":"C2H6N4O4","SMILES":"[O-][N+](=O)NCCN[N+]([O-])=O","InChI":"InChI=1S/C2H6N4O4/c7-5(8)3-1-2-4-6(9)10/h3-4H,1-2H2","InChIKey":"QCOXCILKVHKOGO-UHFFFAOYSA-N","Average Mass":150.094,"Monoisotopic Mass":150.0389}
{"CAS":"32886-97-8","Substance Name":"Pivmecillinam","IUPAC Name":"[(2,2-Dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-{[(azepan-1-yl)methylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate","Molecular Formula":"C21H33N3O5S","SMILES":"CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN1CCCCCC1)C2=O","InChI":"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1","InChIKey":"NPGNOVNWUSPMDP-HLLBOEOZSA-N","Average Mass":439.57,"Monoisotopic Mass":439.21409}
{"CAS":"66640-99-1","Substance Name":"3-(Acetyloxy)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-yl propanoate","IUPAC Name":"3-(Acetyloxy)-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-yl propanoate","Molecular Formula":"C22H25NO5","SMILES":"[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(=O)CC","InChI":"InChI=1S/C22H25NO5/c1-4-18(25)27-17-8-6-14-15-11-13-5-7-16(26-12(2)24)20-19(13)22(14,21(17)28-20)9-10-23(15)3/h5-8,14-15,17,21H,4,9-11H2,1-3H3/t14-,15+,17-,21-,22-/m0/s1","InChIKey":"JDTRGWXTYWXUHP-CLTUZACYSA-N","Average Mass":383.444,"Monoisotopic Mass":383.17327}
{"CAS":"120279-96-1","Substance Name":"Dorzolamide","IUPAC Name":"(4S,6S)-4-(Ethylamino)-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda~6~-thieno[2,3-b]thiopyran-2-sulfonamide","Molecular Formula":"C10H16N2O4S3","SMILES":"CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O","InChI":"InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1","InChIKey":"IAVUPMFITXYVAF-XPUUQOCRSA-N","Average Mass":324.43,"Monoisotopic Mass":324.02722}
{"CAS":"17243-39-9","Substance Name":"Benzoctamine","IUPAC Name":"1-(9,10-Ethanoanthracen-9(10H)-yl)-N-methylmethanamine","Molecular Formula":"C18H19N","SMILES":"CNCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1","InChI":"InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3","InChIKey":"GNRXCIONJWKSEA-UHFFFAOYSA-N","Average Mass":249.357,"Monoisotopic Mass":249.15175}
{"CAS":"52918-63-5","Substance Name":"Deltamethrin","IUPAC Name":"(S)-Cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C22H19Br2NO3","SMILES":"CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1","InChI":"InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1","InChIKey":"OWZREIFADZCYQD-NSHGMRRFSA-N","Average Mass":505.206,"Monoisotopic Mass":502.97317}
{"CAS":"2243-47-2","Substance Name":"3-Aminobiphenyl","IUPAC Name":"[1,1'-Biphenyl]-3-amine","Molecular Formula":"C12H11N","SMILES":"NC1=CC(=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2","InChIKey":"MUNOBADFTHUUFG-UHFFFAOYSA-N","Average Mass":169.227,"Monoisotopic Mass":169.08915}
{"CAS":"1430634-87-9","Substance Name":"SDB-005","IUPAC Name":"1-Pentyl-N-phenyl-1H-indole-3-carboxamide","Molecular Formula":"C20H22N2O","SMILES":"CCCCCN1C=C(C(=O)NC2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C20H22N2O/c1-2-3-9-14-22-15-18(17-12-7-8-13-19(17)22)20(23)21-16-10-5-4-6-11-16/h4-8,10-13,15H,2-3,9,14H2,1H3,(H,21,23)","InChIKey":"SPUQBSMPSCYQLS-UHFFFAOYSA-N","Average Mass":306.409,"Monoisotopic Mass":306.17321}
{"CAS":"769901-96-4","Substance Name":"Capeserod","IUPAC Name":"5-(8-Amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-1,3,4-oxadiazol-2(3H)-one","Molecular Formula":"C23H25ClN4O4","SMILES":"NC1=C(Cl)C=C(C2=NN(C3CCN(CCC4=CC=CC=C4)CC3)C(=O)O2)C2=C1OCCO2","InChI":"InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2","InChIKey":"MDBNTXARNGRHEV-UHFFFAOYSA-N","Average Mass":456.93,"Monoisotopic Mass":456.15643}
{"CAS":"9029-53-2","Substance Name":"Cytochrome c peroxidase"}
{"CAS":"14708-99-7","Substance Name":"Ferroin","Molecular Formula":"C36H24FeN6","SMILES":"[Fe++].C1=CC2=C(N=C1)C1=C(C=CC=N1)C=C2.C1=CC2=C(N=C1)C1=C(C=CC=N1)C=C2.C1=CC2=C(N=C1)C1=C(C=CC=N1)C=C2","InChI":"InChI=1S/3C12H8N2.Fe/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2","InChIKey":"LNQCJIZJBYZCME-UHFFFAOYSA-N","Average Mass":596.474,"Monoisotopic Mass":596.14008}
{"CAS":"189-55-9","Substance Name":"Dibenzo[a,i]pyrene","IUPAC Name":"Benzo[rst]pentaphene","Molecular Formula":"C24H14","SMILES":"C1=CC=C2C(=C1)C=C1C=CC3=CC4=CC=CC=C4C4=CC=C2C1=C34","InChI":"InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H","InChIKey":"TUGYIJVAYAHHHM-UHFFFAOYSA-N","Average Mass":302.376,"Monoisotopic Mass":302.10955}
{"CAS":"35753-51-6","Substance Name":"6-Chloro-17-[(1-oxohexyl)oxy]pregna-4,6-diene-3,20-dione","IUPAC Name":"6-Chloro-3,20-dioxopregna-4,6-dien-17-yl hexanoate","Molecular Formula":"C27H37ClO4","SMILES":"CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C27H37ClO4/c1-5-6-7-8-24(31)32-27(17(2)29)14-11-21-19-16-23(28)22-15-18(30)9-12-25(22,3)20(19)10-13-26(21,27)4/h15-16,19-21H,5-14H2,1-4H3/t19-,20+,21+,25-,26+,27+/m1/s1","InChIKey":"VNEYSFJFVXCAHG-BRWSOWNCSA-N","Average Mass":461.04,"Monoisotopic Mass":460.23804}
{"CAS":"23978-85-0","Substance Name":"Tetrahydrocannabinolic acid","IUPAC Name":"(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-2-carboxylic acid","Molecular Formula":"C22H30O4","SMILES":"[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(OC2(C)C)C=C(CCCCC)C(C(O)=O)=C1O","InChI":"InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1","InChIKey":"UCONUSSAWGCZMV-HZPDHXFCSA-N","Average Mass":358.478,"Monoisotopic Mass":358.21441}
{"CAS":"337-03-1","Substance Name":"Flugestone","IUPAC Name":"(9xi)-9-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H29FO4","SMILES":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@]12C","InChI":"InChI=1S/C21H29FO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21?/m0/s1","InChIKey":"OFSXGKOMEGSTSE-YTAPOSPOSA-N","Average Mass":364.457,"Monoisotopic Mass":364.20499}
{"CAS":"116-31-4","Substance Name":"Retinal","IUPAC Name":"Retinal","Molecular Formula":"C20H28O","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=O","InChI":"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+","InChIKey":"NCYCYZXNIZJOKI-OVSJKPMPSA-N","Average Mass":284.443,"Monoisotopic Mass":284.21402}
{"CAS":"25384-17-2","Substance Name":"Allylprodine","IUPAC Name":"1-Methyl-4-phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate","Molecular Formula":"C18H25NO2","SMILES":"CCC(=O)OC1(CCN(C)CC1CC=C)C1=CC=CC=C1","InChI":"InChI=1/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3","InChIKey":"KGYFOSCXVAXULR-UHFFFAOYSA-N","Average Mass":287.403,"Monoisotopic Mass":287.18853}
{"CAS":"75514-37-3","Substance Name":"Chaetochromin A","Molecular Formula":"C30H26O10","SMILES":"CC1OC2=CC3=C(C(O)=CC(O)=C3C3=C(O)C=C(O)C4=C3C=C3OC(C)C(C)C(=O)C3=C4O)C(O)=C2C(=O)C1C","InChI":"InChI=1/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3","InChIKey":"RHNVLFNWDGWACV-UHFFFAOYSA-N","Average Mass":546.528,"Monoisotopic Mass":546.1526}
{"CAS":"867-13-0","Substance Name":"Triethyl phosphonoacetate","IUPAC Name":"Ethyl (diethoxyphosphoryl)acetate","Molecular Formula":"C8H17O5P","SMILES":"CCOC(=O)CP(=O)(OCC)OCC","InChI":"InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3","InChIKey":"GGUBFICZYGKNTD-UHFFFAOYSA-N","Average Mass":224.193,"Monoisotopic Mass":224.08136}
{"CAS":"101-20-2","Substance Name":"Triclocarban","IUPAC Name":"N-(4-Chlorophenyl)-N'-(3,4-dichlorophenyl)urea","Molecular Formula":"C13H9Cl3N2O","SMILES":"ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1","InChI":"InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)","InChIKey":"ICUTUKXCWQYESQ-UHFFFAOYSA-N","Average Mass":315.58,"Monoisotopic Mass":313.97805}
{"CAS":"141-97-9","Substance Name":"Ethyl acetoacetate","IUPAC Name":"Ethyl 3-oxobutanoate","Molecular Formula":"C6H10O3","SMILES":"CCOC(=O)CC(C)=O","InChI":"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3","InChIKey":"XYIBRDXRRQCHLP-UHFFFAOYSA-N","Average Mass":130.143,"Monoisotopic Mass":130.06299}
{"CAS":"22831-42-1","Substance Name":"Aluminum arsenide (AlAs)","IUPAC Name":"Alumanylidynearsane","Molecular Formula":"AlAs","SMILES":"[Al]#[As]","InChI":"InChI=1S/Al.As","InChIKey":"MDPILPRLPQYEEN-UHFFFAOYSA-N","Average Mass":101.90313,"Monoisotopic Mass":101.90313}
{"CAS":"548491-50-5","Substance Name":"BTS-74398","Molecular Formula":"C19H29Cl2N3OS","SMILES":"NCCN(CCN)CCCSCC(=O)C1(CCC1)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C19H29Cl2N3OS/c20-16-4-3-15(13-17(16)21)19(5-1-6-19)18(25)14-26-12-2-9-24(10-7-22)11-8-23/h3-4,13H,1-2,5-12,14,22-23H2","InChIKey":"OLQJWCYRPYGTJI-UHFFFAOYSA-N","Average Mass":418.42,"Monoisotopic Mass":417.14084}
{"CAS":"100-21-0","Substance Name":"Terephthalic acid","IUPAC Name":"Benzene-1,4-dicarboxylic acid","Molecular Formula":"C8H6O4","SMILES":"OC(=O)C1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","InChIKey":"KKEYFWRCBNTPAC-UHFFFAOYSA-N","Average Mass":166.132,"Monoisotopic Mass":166.02661}
{"CAS":"207740-25-8","Substance Name":"2,5-Dimethoxy-4-isopropylthiophenethylamine","IUPAC Name":"2-{2,5-Dimethoxy-4-[(propan-2-yl)sulfanyl]phenyl}ethan-1-amine","Molecular Formula":"C13H21NO2S","SMILES":"COC1=CC(CCN)=C(OC)C=C1SC(C)C","InChI":"InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3","InChIKey":"HDYZSVKZKDPLDT-UHFFFAOYSA-N","Average Mass":255.38,"Monoisotopic Mass":255.1293}
{"CAS":"79-94-7","Substance Name":"3,3',5,5'-Tetrabromobisphenol A","IUPAC Name":"4,4'-(Propane-2,2-diyl)bis(2,6-dibromophenol)","Molecular Formula":"C15H12Br4O2","SMILES":"CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1","InChI":"InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3","InChIKey":"VEORPZCZECFIRK-UHFFFAOYSA-N","Average Mass":543.875,"Monoisotopic Mass":539.75708}
{"CAS":"83916-01-2","Substance Name":"Biphalin","IUPAC Name":"(2R,2'R)-N,N'-(Hydrazine-1,2-diylbis{[(2S)-1-oxo-3-phenylpropane-1,2-diyl]azanediyl(2-oxoethane-2,1-diyl)})bis(2-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino}propanamide) (non-preferred name)","Molecular Formula":"C46H56N10O10","SMILES":"C[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1","InChI":"InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1","InChIKey":"DESSEGDLRYOPTJ-VRANXALZSA-N","Average Mass":909.014,"Monoisotopic Mass":908.41809}
{"CAS":"65049-45-8","Substance Name":"Locicortolone","IUPAC Name":"9,11beta-Dichloro-21-hydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H28Cl2O3","SMILES":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@H]1C(=O)CO","InChI":"InChI=1S/C22H28Cl2O3/c1-12-8-16-15-5-4-13-9-14(26)6-7-21(13,3)22(15,24)18(23)10-20(16,2)19(12)17(27)11-25/h6-7,9,12,15-16,18-19,25H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1","InChIKey":"FKRMBGXNTOTQDI-IIEHVVJPSA-N","Average Mass":411.36,"Monoisotopic Mass":410.14155}
{"CAS":"868528-39-6","Substance Name":"Circumdatin H","Molecular Formula":"C20H17N3O3","SMILES":"[H][C@@]12CCCN1C(=O)C1=CC=CC=C1N1C(=O)C3=CC(OC)=CC=C3N=C21","InChI":"InChI=1/C20H17N3O3/c1-26-12-8-9-15-14(11-12)20(25)23-16-6-3-2-5-13(16)19(24)22-10-4-7-17(22)18(23)21-15/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3/t17-/s2","InChIKey":"MLEAYJRUKNTODR-AGDOHHJYNA-N","Average Mass":347.374,"Monoisotopic Mass":347.12699}
{"CAS":"933-21-1","Substance Name":"(1Z)-Cyclononene","IUPAC Name":"(1Z)-Cyclononene","Molecular Formula":"C9H16","SMILES":"C1CCC\\C=C/CCC1","InChI":"InChI=1S/C9H16/c1-2-4-6-8-9-7-5-3-1/h1-2H,3-9H2/b2-1-","InChIKey":"BESIOWGPXPAVOS-UPHRSURJSA-N","Average Mass":124.227,"Monoisotopic Mass":124.1252}
{"CAS":"52328-98-0","Substance Name":"(1E,4Z,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatrien-3-one","IUPAC Name":"(1E,4Z,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one","Molecular Formula":"C23H24O6","SMILES":"COC1=C(OC)C=C(\\C=C\\C(\\O)=C\\C(=O)\\C=C\\C2=CC(OC)=C(OC)C=C2)C=C1","InChI":"InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-","InChIKey":"ZMGUKFHHNQMKJI-CIOHCNBKSA-N","Average Mass":396.439,"Monoisotopic Mass":396.15729}
{"CAS":"25383-99-7","Substance Name":"Sodium stearoyl lactylate","IUPAC Name":"Sodium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate","Molecular Formula":"C24H43NaO6","SMILES":"[Na+].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O","InChI":"InChI=1/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1","InChIKey":"ODFAPIRLUPAQCQ-UHFFFAOYSA-M","Average Mass":450.592,"Monoisotopic Mass":450.29573}
{"CAS":"101479-70-3","Substance Name":"Adaprolol","IUPAC Name":"2-(Adamantan-1-yl)ethyl (4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetate","Molecular Formula":"C26H39NO4","SMILES":"CC(C)NCC(O)COC1=CC=C(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)C=C1","InChI":"InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3","InChIKey":"IPGLIOFIFLXLKR-UHFFFAOYSA-N","Average Mass":429.601,"Monoisotopic Mass":429.28791}
{"CAS":"22916-47-8","Substance Name":"Miconazole","IUPAC Name":"1-{2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl}-1H-imidazole","Molecular Formula":"C18H14Cl4N2O","SMILES":"ClC1=CC=C(COC(CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C(Cl)=C1","InChI":"InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2","InChIKey":"BYBLEWFAAKGYCD-UHFFFAOYSA-N","Average Mass":416.12,"Monoisotopic Mass":413.98602}
{"CAS":"117086-68-7","Substance Name":"3,3-Dimethyl-N-1alphaH,5alphaH-tropan-3alpha-yl-1-indolinecarboxamide","Molecular Formula":"C19H27N3O","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)N1CC(C)(C)C2=C1C=CC=C2","InChI":"InChI=1/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13-,14+,15-","InChIKey":"ILXWRFDRNAKTDD-QDMKHBRRNA-N","Average Mass":313.445,"Monoisotopic Mass":313.21541}
{"CAS":"21369-64-2","Substance Name":"Lithium, hexyl-","IUPAC Name":"Hexyllithium","Molecular Formula":"C6H13Li","SMILES":"[Li]CCCCCC","InChI":"InChI=1S/C6H13.Li/c1-3-5-6-4-2;/h1,3-6H2,2H3;","InChIKey":"RMKNFFPDYCVCDI-UHFFFAOYSA-N","Average Mass":92.11,"Monoisotopic Mass":92.11773}
{"CAS":"851528-79-5","Substance Name":"Seladelpar","Molecular Formula":"C21H23F3O5S","SMILES":"CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC1=CC(C)=C(OCC(O)=O)C=C1","InChI":"InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1","InChIKey":"JWHYSEDOYMYMNM-QGZVFWFLSA-N","Average Mass":444.47,"Monoisotopic Mass":444.12183}
{"CAS":"119515-38-7","Substance Name":"Icaridin","IUPAC Name":"Butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate","Molecular Formula":"C12H23NO3","SMILES":"CCC(C)OC(=O)N1CCCCC1CCO","InChI":"InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3","InChIKey":"QLHULAHOXSSASE-UHFFFAOYSA-N","Average Mass":229.32,"Monoisotopic Mass":229.16779}
{"CAS":"120-80-9","Substance Name":"1,​2-​Benzenediol","IUPAC Name":"Benzene-1,2-diol","Molecular Formula":"C6H6O2","SMILES":"OC1=C(O)C=CC=C1","InChI":"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","InChIKey":"YCIMNLLNPGFGHC-UHFFFAOYSA-N","Average Mass":110.112,"Monoisotopic Mass":110.03678}
{"CAS":"458563-40-1","Substance Name":"dinapsoline","IUPAC Name":"(11bS)-2,3,7,11b-Tetrahydro-1H-dibenzo[de,h]isoquinoline-8,9-diol","Molecular Formula":"C16H15NO2","SMILES":"OC1=C(O)C2=C(C=C1)[C@@H]1CNCC3=CC=CC(C2)=C13","InChI":"InChI=1S/C16H15NO2/c18-14-5-4-11-12(16(14)19)6-9-2-1-3-10-7-17-8-13(11)15(9)10/h1-5,13,17-19H,6-8H2/t13-/m0/s1","InChIKey":"ZQTSNGJHMUKLOM-ZDUSSCGKSA-N","Average Mass":253.301,"Monoisotopic Mass":253.11028}
{"CAS":"74-97-5","Substance Name":"Bromochloromethane","IUPAC Name":"Bromo(chloro)methane","Molecular Formula":"CH2BrCl","SMILES":"ClCBr","InChI":"InChI=1S/CH2BrCl/c2-1-3/h1H2","InChIKey":"JPOXNPPZZKNXOV-UHFFFAOYSA-N","Average Mass":129.38,"Monoisotopic Mass":127.90284}
{"CAS":"13484-98-5","Substance Name":"6-Imino-3,4,5,6-tetrahydropyrimidine-2,4,5-triol","IUPAC Name":"6-Imino-3,4,5,6-tetrahydropyrimidine-2,4,5-triol","Molecular Formula":"C4H7N3O3","SMILES":"OC1NC(O)=NC(=N)C1O","InChI":"InChI=1S/C4H7N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,8-9H,(H3,5,6,7,10)","InChIKey":"KJFJEAILAVCIQJ-UHFFFAOYSA-N","Average Mass":145.118,"Monoisotopic Mass":145.04874}
{"CAS":"1374743-00-6","Substance Name":"Trilaciclib","Molecular Formula":"C24H30N8O","SMILES":"CN1CCN(CC1)C1=CC=C(NC2=NC=C3C=C4N(C3=N2)C2(CCCCC2)CNC4=O)N=C1","InChI":"InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)","InChIKey":"PDGKHKMBHVFCMG-UHFFFAOYSA-N","Average Mass":446.559,"Monoisotopic Mass":446.25426}
{"CAS":"535-75-1","Substance Name":"2-Piperidinecarboxylic acid","IUPAC Name":"Piperidine-2-carboxylic acid","Molecular Formula":"C6H11NO2","SMILES":"OC(=O)C1CCCCN1","InChI":"InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","InChIKey":"HXEACLLIILLPRG-UHFFFAOYSA-N","Average Mass":129.159,"Monoisotopic Mass":129.07898}
{"CAS":"1610537-15-9","Substance Name":"VT-464","Molecular Formula":"C18H17F4N3O3","SMILES":"CC(C)[C@@](O)(C1=CN=NN1)C1=CC=C2C=C(OC(F)F)C(OC(F)F)=CC2=C1","InChI":"InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1","InChIKey":"ZBRAJOQFSNYJMF-SFHVURJKSA-N","Average Mass":399.346,"Monoisotopic Mass":399.1206}
{"CAS":"1972-28-7","Substance Name":"Diethyl azodicarboxylate","IUPAC Name":"Diethyl diazene-1,2-dicarboxylate","Molecular Formula":"C6H10N2O4","SMILES":"CCOC(=O)N=NC(=O)OCC","InChI":"InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3","InChIKey":"FAMRKDQNMBBFBR-UHFFFAOYSA-N","Average Mass":174.156,"Monoisotopic Mass":174.06406}
{"CAS":"303113-08-8","Substance Name":"(6R,6aR,9R,10aR)-9-(Hydroxymethyl)-6-(3-hydroxy-1-propyn-1-yl)-6-methyl-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol","Molecular Formula":"C27H40O4","SMILES":"[H][C@@]12C[C@H](CO)CC[C@@]1([H])[C@@](C)(OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC)C#CCO","InChI":"InChI=1/C27H40O4/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h16-17,19,21-22,28-30H,5-8,10-12,14-15,18H2,1-4H3/t19-,21-,22-,27+/s2","InChIKey":"FFRHKSZKZQWCOY-PTVXTGGZNA-N","Average Mass":428.613,"Monoisotopic Mass":428.29266}
{"CAS":"51857-11-5","Substance Name":"7-O-Methyleriodictyol","IUPAC Name":"(2S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C16H14O6","SMILES":"COC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1","InChIKey":"DSAJORLEPQBKDA-AWEZNQCLSA-N","Average Mass":302.282,"Monoisotopic Mass":302.07904}
{"CAS":"10137-74-3","Substance Name":"Chloric acid, calcium salt (2:1)","IUPAC Name":"Calcium dichlorate","Molecular Formula":"CaCl2O6","SMILES":"[Ca++].[O-][Cl](=O)=O.[O-][Cl](=O)=O","InChI":"InChI=1S/Ca.2ClHO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2","InChIKey":"YALMXYPQBUJUME-UHFFFAOYSA-L","Average Mass":206.97,"Monoisotopic Mass":205.86978}
{"CAS":"723759-26-0","Substance Name":"Butyl 4-(butyryloxy)benzoate","Molecular Formula":"C15H20O4","SMILES":"CCCCOC(=O)C1=CC=C(OC(=O)CCC)C=C1","InChI":"InChI=1S/C15H20O4/c1-3-5-11-18-15(17)12-7-9-13(10-8-12)19-14(16)6-4-2/h7-10H,3-6,11H2,1-2H3","InChIKey":"LMJDPYAJKHNPHR-UHFFFAOYSA-N","Average Mass":264.321,"Monoisotopic Mass":264.13616}
{"CAS":"7783-26-8","Substance Name":"Trisilane","IUPAC Name":"Trisilane","Molecular Formula":"H8Si3","SMILES":"[SiH3][SiH2][SiH3]","InChI":"InChI=1S/H8Si3/c1-3-2/h3H2,1-2H3","InChIKey":"VEDJZFSRVVQBIL-UHFFFAOYSA-N","Average Mass":92.319,"Monoisotopic Mass":91.99338}
{"CAS":"94876-55-8","Substance Name":"LS-115509","IUPAC Name":"4-Ethoxy-4-(furan-2-yl)-3-methyl-1-(2-phenylethyl)piperidine","Molecular Formula":"C20H27NO2","SMILES":"CCOC1(CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CO1","InChI":"InChI=1/C20H27NO2/c1-3-23-20(19-10-7-15-22-19)12-14-21(16-17(20)2)13-11-18-8-5-4-6-9-18/h4-10,15,17H,3,11-14,16H2,1-2H3","InChIKey":"INLMDDDTZIKNNI-UHFFFAOYSA-N","Average Mass":313.441,"Monoisotopic Mass":313.20418}
{"CAS":"92284-99-6","Substance Name":"(E)-Ajoene","IUPAC Name":"(1E)-3-(Prop-2-ene-1-sulfinyl)-1-[(prop-2-en-1-yl)disulfanyl]prop-1-ene","Molecular Formula":"C9H14OS3","SMILES":"C=CCSS\\C=C\\CS(=O)CC=C","InChI":"InChI=1/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+","InChIKey":"IXELFRRANAOWSF-FNORWQNLSA-N","Average Mass":234.39,"Monoisotopic Mass":234.02068}
{"CAS":"NOCAS_1046572","Substance Name":"Polyene"}
{"CAS":"308362-25-6","Substance Name":"Ridinilazole","Molecular Formula":"C24H16N6","SMILES":"N1C2=C(C=CC(=C2)C2=CC3=C(C=C2)N=C(N3)C2=CC=NC=C2)N=C1C1=CC=NC=C1","InChI":"InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)","InChIKey":"UHQFBTAJFNVZIV-UHFFFAOYSA-N","Average Mass":388.434,"Monoisotopic Mass":388.14364}
{"CAS":"526-73-8","Substance Name":"1,2,3-Trimethylbenzene","IUPAC Name":"1,2,3-Trimethylbenzene","Molecular Formula":"C9H12","SMILES":"CC1=CC=CC(C)=C1C","InChI":"InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3","InChIKey":"FYGHSUNMUKGBRK-UHFFFAOYSA-N","Average Mass":120.195,"Monoisotopic Mass":120.0939}
{"CAS":"124412-57-3","Substance Name":"(+)-Dynemicin A","Molecular Formula":"C30H19NO9","SMILES":"[H][C@]12NC3=C(C=C(O)C4=C3C(=O)C3=C(C(O)=CC=C3O)C4=O)[C@]34O[C@]13[C@H](C)C(C(O)=O)=C(OC)[C@]4([H])C#C\\C=C/C#C2","InChI":"InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3-/t12-,13+,18-,29-,30+/m1/s1","InChIKey":"AFMYMMXSQGUCBK-BNONGLCOSA-N","Average Mass":537.48,"Monoisotopic Mass":537.10598}
{"CAS":"7790-87-6","Substance Name":"Cerium(III) iodide","IUPAC Name":"Cerium(3+) triiodide","Molecular Formula":"CeI3","SMILES":"[I-].[I-].[I-].[Ce+3]","InChI":"InChI=1S/Ce.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"ZEDZJUDTPVFRNB-UHFFFAOYSA-K","Average Mass":520.829,"Monoisotopic Mass":520.61885}
{"CAS":"14405-45-9","Substance Name":"Indium tris(acetylacetonate)","IUPAC Name":"Indium tris[(2Z)-4-oxopent-2-en-2-olate]","Molecular Formula":"C15H21InO6","SMILES":"[In+3].C\\C([O-])=C\\C(C)=O.C\\C([O-])=C\\C(C)=O.C\\C([O-])=C\\C(C)=O","InChI":"InChI=1S/3C5H8O2.In/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;","InChIKey":"SKWCWFYBFZIXHE-LNTINUHCSA-K","Average Mass":412.145,"Monoisotopic Mass":412.03769}
{"CAS":"17459-92-6","Substance Name":"Bilirubin diglucuronide","IUPAC Name":"(2S,3S,4S,5R,6S)-6-[(3-{2-({3-(3-{[(2S,3R,4S,5S,6S)-6-Carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-\nyl}methyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (non-preferred name)","Molecular Formula":"C45H52N4O18","SMILES":"CC1=C(C=C)\\C(NC1=O)=C\\C1=C(C)C(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(CC2=C(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C(N2)\\C=C2/NC(=O)C(C=C)=C2C)N1","InChI":"InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1","InChIKey":"SCJLWMXOOYZBTH-BTVQFETGSA-N","Average Mass":936.921,"Monoisotopic Mass":936.32766}
{"CAS":"26171-23-3","Substance Name":"Tolmetin","IUPAC Name":"[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid","Molecular Formula":"C15H15NO3","SMILES":"CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)","InChIKey":"UPSPUYADGBWSHF-UHFFFAOYSA-N","Average Mass":257.289,"Monoisotopic Mass":257.10519}
{"CAS":"3239-44-9","Substance Name":"Dexfenfluramine","Molecular Formula":"C12H16F3N","SMILES":"CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F","InChI":"InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1","InChIKey":"DBGIVFWFUFKIQN-VIFPVBQESA-N","Average Mass":231.262,"Monoisotopic Mass":231.12348}
{"CAS":"72-63-9","Substance Name":"Methandrostenolone","IUPAC Name":"17beta-Hydroxy-17alpha-methylandrosta-1,4-dien-3-one","Molecular Formula":"C20H28O2","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1","InChIKey":"XWALNWXLMVGSFR-HLXURNFRSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"89289-92-9","Substance Name":"Diffutidin","IUPAC Name":"(2S)-2-(3,4-Dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol","Molecular Formula":"C17H18O5","SMILES":"COC1=C(OC)C=C(C=C1)[C@@H]1CCC2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1","InChIKey":"NMMYBAVYBMEWOL-AWEZNQCLSA-N","Average Mass":302.326,"Monoisotopic Mass":302.11542}
{"CAS":"222723-55-9","Substance Name":"2-Arachidonylglyceryl ether","IUPAC Name":"2-{[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol","Molecular Formula":"C23H40O3","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCOC(CO)CO","InChI":"InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-","InChIKey":"CUJUUWXZAQHCNC-DOFZRALJSA-N","Average Mass":364.57,"Monoisotopic Mass":364.29775}
{"CAS":"50-27-1","Substance Name":"Estriol","IUPAC Name":"Estra-1,3,5(10)-triene-3,16alpha,17beta-triol","Molecular Formula":"C18H24O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O)[C@@H]2O","InChI":"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1","InChIKey":"PROQIPRRNZUXQM-ZXXIGWHRSA-N","Average Mass":288.387,"Monoisotopic Mass":288.17255}
{"CAS":"770691-21-9","Substance Name":"Gadobutrol","Molecular Formula":"C18H31GdN4O9","SMILES":"[Gd+3].OC[C@@H](O)[C@@H](CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1","InChI":"InChI=1/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/s2","InChIKey":"ZPDFIIGFYAHNSK-ZCTZICQLNA-K","Average Mass":604.72,"Monoisotopic Mass":605.13321}
{"CAS":"13965-03-2","Substance Name":"Dichlorobis(triphenylphosphine)palladium","IUPAC Name":"Palladium--triphenylphosphane--hydrogen chloride (1/2/2)","Molecular Formula":"C36H30Cl2P2Pd","SMILES":"[Cl-][Pd++][Cl-].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C18H15P.2ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;/q;;;;+2/p-2","InChIKey":"YNHIGQDRGKUECZ-UHFFFAOYSA-L","Average Mass":701.9,"Monoisotopic Mass":700.02346}
{"CAS":"104993-28-4","Substance Name":"Heparin pentasaccharide","IUPAC Name":"Methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuro\nnosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside","Molecular Formula":"C31H53N3O49S8","SMILES":"CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O","InChI":"InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1","InChIKey":"KANJSNBRCNMZMV-ABRZTLGGSA-N","Average Mass":1508.22,"Monoisotopic Mass":1506.95133}
{"CAS":"500008-45-7","Substance Name":"Chlorantraniliprole","IUPAC Name":"3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide","Molecular Formula":"C18H14BrCl2N5O2","SMILES":"CNC(=O)C1=CC(Cl)=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1","InChI":"InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)","InChIKey":"PSOVNZZNOMJUBI-UHFFFAOYSA-N","Average Mass":483.15,"Monoisotopic Mass":480.97079}
{"CAS":"15687-21-5","Substance Name":"17-Hydroxy-6alpha-(trifluoromethyl)pregn-4-ene-3,20-dione","IUPAC Name":"17-Hydroxy-6alpha-(trifluoromethyl)pregn-4-ene-3,20-dione","Molecular Formula":"C22H29F3O3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](C2=CC(=O)CC[C@]12C)C(F)(F)F","InChI":"InChI=1S/C22H29F3O3/c1-12(26)21(28)9-6-16-14-11-18(22(23,24)25)17-10-13(27)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,28H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1","InChIKey":"CDZJOBWKHSYNMO-SCUQKFFVSA-N","Average Mass":398.466,"Monoisotopic Mass":398.20688}
{"CAS":"935888-69-0","Substance Name":"O-Methyl-N-((2-methylthiazol-5-yl)carbonyl)-L-seryl-O-methyl-N-((1S)-1-benzyl-2-((2R)- 2-methyloxiran-2-yl)-2-oxoethyl)-L-serinamide","Molecular Formula":"C25H32N4O7S","SMILES":"COC[C@H](NC(=O)[C@H](COC)NC(=O)C1=CN=C(C)S1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[C@@]1(C)CO1","InChI":"InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1","InChIKey":"SWZXEVABPLUDIO-WSZYKNRRSA-N","Average Mass":532.61,"Monoisotopic Mass":532.19917}
{"CAS":"NOCAS_927667","Substance Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxyhexopyranosyl-(1->3)-6-deoxyhexopyranosyl-(1->6)hexopyranoside","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxyhexopyranosyl-(1->3)-6-deoxyhexopyranosyl-(1->6)hexopyranoside","Molecular Formula":"C34H42O20","SMILES":"COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3","InChIKey":"NMGVHLDIHNFGQB-UHFFFAOYSA-N","Average Mass":770.69,"Monoisotopic Mass":770.22694}
{"CAS":"533-73-3","Substance Name":"1,2,4-Benzenetriol","IUPAC Name":"Benzene-1,2,4-triol","Molecular Formula":"C6H6O3","SMILES":"OC1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","InChIKey":"GGNQRNBDZQJCCN-UHFFFAOYSA-N","Average Mass":126.111,"Monoisotopic Mass":126.03169}
{"CAS":"97240-79-4","Substance Name":"Topiramate","IUPAC Name":"[(3aS,5aR,8aR,8bS)-2,2,7,7-Tetramethyltetrahydro-2H,3aH,7H-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate (non-preferred name)","Molecular Formula":"C12H21NO8S","SMILES":"CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1","InChI":"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1","InChIKey":"KJADKKWYZYXHBB-XBWDGYHZSA-N","Average Mass":339.36,"Monoisotopic Mass":339.09879}
{"CAS":"882976-96-7","Substance Name":"Cortistatin B","Molecular Formula":"C30H36N2O4","SMILES":"[H][C@@]12C[C@H](O)[C@]([H])(C3=CC4=C(C=CN=C4)C=C3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@]([H])(C[C@]33CC[C@]21O3)N(C)C","InChI":"InChI=1S/C30H36N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22-27,33-35H,8-10,14-15H2,1-3H3/t22-,23-,24+,25-,26+,27+,28-,29+,30+/m0/s1","InChIKey":"UOILBRZCKBLNDS-KMWHWPCOSA-N","Average Mass":488.628,"Monoisotopic Mass":488.26751}
{"CAS":"334499-19-3","Substance Name":"Elisabethatriene","Molecular Formula":"C20H32","SMILES":"[H][C@@]1(CC[C@H](C)[C@H]2CCC(=C)C=C12)[C@@H](C)CCC=C(C)C","InChI":"InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1","InChIKey":"DTMNMDQQDKQKIE-INDMIFKZSA-N","Average Mass":272.476,"Monoisotopic Mass":272.2504}
{"CAS":"4394-85-8","Substance Name":"4-Morpholinecarboxaldehyde","IUPAC Name":"Morpholine-4-carbaldehyde","Molecular Formula":"C5H9NO2","SMILES":"O=CN1CCOCC1","InChI":"InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChIKey":"LCEDQNDDFOCWGG-UHFFFAOYSA-N","Average Mass":115.132,"Monoisotopic Mass":115.06333}
{"CAS":"151964-21-5","Substance Name":"Haematopodine","Molecular Formula":"C13H12N2O3","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC(=O)C4=O)N1CCCO2","InChI":"InChI=1S/C13H12N2O3/c16-9-5-8-11-7(6-14-12(11)13(9)17)4-10-15(8)2-1-3-18-10/h5-6,10,14H,1-4H2/t10-/m1/s1","InChIKey":"GTVMGUBGOSWMOJ-SNVBAGLBSA-N","Average Mass":244.25,"Monoisotopic Mass":244.08479}
{"CAS":"56995-20-1","Substance Name":"Flupirtine","IUPAC Name":"Ethyl (2-amino-6-{[(4-fluorophenyl)methyl]amino}pyridin-3-yl)carbamate","Molecular Formula":"C15H17FN4O2","SMILES":"CCOC(=O)NC1=C(N)N=C(NCC2=CC=C(F)C=C2)C=C1","InChI":"InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)","InChIKey":"JUUFBMODXQKSTD-UHFFFAOYSA-N","Average Mass":304.325,"Monoisotopic Mass":304.13355}
{"CAS":"75-57-0","Substance Name":"Tetramethylammonium chloride","IUPAC Name":"N,N,N-Trimethylmethanaminium chloride","Molecular Formula":"C4H12ClN","SMILES":"[Cl-].C[N+](C)(C)C","InChI":"InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1","InChIKey":"OKIZCWYLBDKLSU-UHFFFAOYSA-M","Average Mass":109.6,"Monoisotopic Mass":109.06583}
{"CAS":"25395-31-7","Substance Name":"Diacetain glycerol"}
{"CAS":"90815-77-3","Substance Name":"Tyrosyl-D-alanyl-N-(3-methylbutyl)glycinamide","IUPAC Name":"L-Tyrosyl-N-{[(3-methylbutyl)amino]acetyl}-D-alaninamide","Molecular Formula":"C19H30N4O4","SMILES":"CC(C)CCNCC(=O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1","InChI":"InChI=1S/C19H30N4O4/c1-12(2)8-9-21-11-17(25)23-18(26)13(3)22-19(27)16(20)10-14-4-6-15(24)7-5-14/h4-7,12-13,16,21,24H,8-11,20H2,1-3H3,(H,22,27)(H,23,25,26)/t13-,16+/m1/s1","InChIKey":"QOGVSHVPIMZZRN-CJNGLKHVSA-N","Average Mass":378.473,"Monoisotopic Mass":378.2267}
{"CAS":"73-09-6","Substance Name":"Ethyl (3-methyl-4-oxo-5-piperidinothiazolidin-2-ylidene)acetate","IUPAC Name":"Ethyl [3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate","Molecular Formula":"C13H20N2O3S","SMILES":"CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C","InChI":"InChI=1/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3","InChIKey":"ZCKKHYXUQFTBIK-UHFFFAOYSA-N","Average Mass":284.37,"Monoisotopic Mass":284.11946}
{"CAS":"1317-40-4","Substance Name":"Copper sulfide (CuS)","IUPAC Name":"Copper(2+) sulfide","Molecular Formula":"CuS","SMILES":"[S--].[Cu++]","InChI":"InChI=1S/Cu.S/q+2;-2","InChIKey":"OMZSGWSJDCOLKM-UHFFFAOYSA-N","Average Mass":95.61,"Monoisotopic Mass":94.90167}
{"CAS":"115-71-9","Substance Name":"alpha-Santalol","IUPAC Name":"(2Z)-5-[(1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.0~2,6~]heptan-3-yl]-2-methylpent-2-en-1-ol","Molecular Formula":"C15H24O","SMILES":"[H][C@@]12CC3C[C@@H]1C2(C)[C@]3(C)CC\\C=C(\\C)CO","InChI":"InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13+,14-,15?/m1/s1","InChIKey":"PDEQKAVEYSOLJX-RQGDDBKYSA-N","Average Mass":220.356,"Monoisotopic Mass":220.18272}
{"CAS":"36798-79-5","Substance Name":"1-[2-(4-Methylpent-3-en-2-ylidene)hydrazinyl]phthalazine","IUPAC Name":"1-[2-(4-Methylpent-3-en-2-ylidene)hydrazinyl]phthalazine","Molecular Formula":"C14H16N4","SMILES":"CC(C)=CC(C)=NNC1=C2C=CC=CC2=CN=N1","InChI":"InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9H,1-3H3,(H,17,18)","InChIKey":"DQGFCLJXYFXXIJ-UHFFFAOYSA-N","Average Mass":240.31,"Monoisotopic Mass":240.1375}
{"CAS":"9015-71-8","Substance Name":"Corticotropin-releasing factor"}
{"CAS":"1306278-47-6","Substance Name":"1-Diazidocarbamoyl-5-azidotetrazole","Molecular Formula":"C2N14","SMILES":"[N-]=[N+]=NC(N=[N+]=[N-])=NN1N=NN=C1N=[N+]=[N-]","InChI":"InChI=1S/C2N14/c3-11-6-1(7-12-4)10-16-2(8-13-5)9-14-15-16","InChIKey":"ROKXTJDNIZBVDB-UHFFFAOYSA-N","Average Mass":220.12,"Monoisotopic Mass":220.04304}
{"CAS":"509-64-8","Substance Name":"Isocodeine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6beta-ol","Molecular Formula":"C18H21NO3","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@H]2O","InChI":"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1","InChIKey":"OROGSEYTTFOCAN-KEMUOJQUSA-N","Average Mass":299.37,"Monoisotopic Mass":299.15214}
{"CAS":"501-97-3","Substance Name":"Benzenepropanoic acid, 4-hydroxy-","IUPAC Name":"3-(4-Hydroxyphenyl)propanoic acid","Molecular Formula":"C9H10O3","SMILES":"OC(=O)CCC1=CC=C(O)C=C1","InChI":"InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)","InChIKey":"NMHMNPHRMNGLLB-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"596-94-1","Substance Name":"(20R,22R)-Dihydroxycholesterol","IUPAC Name":"(22R)-Cholest-5-ene-3beta,20,22-triol","Molecular Formula":"C27H46O3","SMILES":"[H][C@@]12CC[C@]([H])(C(C)(O)[C@H](O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1","InChIKey":"ISBSSBGEYIBVTO-TYKWNDPBSA-N","Average Mass":418.662,"Monoisotopic Mass":418.3447}
{"CAS":"115199-84-3","Substance Name":"2-(3,4-Dichlorophenyl)-N-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]acetamide--hydrogen chloride (1/1)","IUPAC Name":"2-(3,4-Dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]acetamide--hydrogen chloride (1/1)","Molecular Formula":"C21H25Cl3N2O","SMILES":"Cl.[H][C@](CN1CCCC1)(N(C)C(=O)CC1=CC(Cl)=C(Cl)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H24Cl2N2O.ClH/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17;/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3;1H/t20-;/m1./s1","InChIKey":"VFLWVWZSDBTGQJ-VEIFNGETSA-N","Average Mass":427.79,"Monoisotopic Mass":426.10325}
{"CAS":"517-66-8","Substance Name":"Dicentrine","IUPAC Name":"(7aS)-10,11-Dimethoxy-7-methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline","Molecular Formula":"C20H21NO4","SMILES":"COC1=C(OC)C=C2C(C[C@@H]3N(C)CCC4=CC5=C(OCO5)C2=C34)=C1","InChI":"InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1","InChIKey":"YJWBWQWUHVXPNC-AWEZNQCLSA-N","Average Mass":339.391,"Monoisotopic Mass":339.14706}
{"CAS":"73508-07-3","Substance Name":"Molybdenum cofactor","IUPAC Name":"{[(5aR,8R,9aR)-2-Amino-4-oxo-6,7-bis(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}[bis(oxido)]molybdenum","Molecular Formula":"C10H12MoN5O8PS2","SMILES":"[H][C@]1(COP(O)(O)=O)O[C@@]2([H])NC3=C(N[C@@]2([H])C2=C1S[Mo](=O)(=O)S2)C(=O)NC(N)=N3","InChI":"InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1","InChIKey":"HDAJUGGARUFROU-JSUDGWJLSA-L","Average Mass":521.28,"Monoisotopic Mass":522.8919}
{"CAS":"317-34-0","Substance Name":"1,2-Ethanediamine, compd. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:2)","IUPAC Name":"1,3-Dimethyl-3,9-dihydro-1H-purine-2,6-dione--ethane-1,2-diamine (2/1)","Molecular Formula":"C16H24N10O4","SMILES":"NCCN.CN1C2=C(N=CN2)C(=O)N(C)C1=O.CN1C2=C(N=CN2)C(=O)N(C)C1=O","InChI":"InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2","InChIKey":"FQPFAHBPWDRTLU-UHFFFAOYSA-N","Average Mass":420.434,"Monoisotopic Mass":420.1982}
{"CAS":"2044702-46-5","Substance Name":"5F-AB-FUPPYCA","Molecular Formula":"C20H26F2N4O2","SMILES":"CC(C)C(NC(=O)C1=NN(CCCCCF)C(=C1)C1=CC=C(F)C=C1)C(N)=O","InChI":"InChI=1/C20H26F2N4O2/c1-13(2)18(19(23)27)24-20(28)16-12-17(14-6-8-15(22)9-7-14)26(25-16)11-5-3-4-10-21/h6-9,12-13,18H,3-5,10-11H2,1-2H3,(H2,23,27)(H,24,28)","InChIKey":"GSXRDTDYPSATDE-UHFFFAOYNA-N","Average Mass":392.451,"Monoisotopic Mass":392.20238}
{"CAS":"152-16-9","Substance Name":"Octamethylpyrophosphoramide","IUPAC Name":"N,N,N',N',N'',N'',N''',N'''-Octamethyldiphosphoric tetraamide","Molecular Formula":"C8H24N4O3P2","SMILES":"CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C","InChI":"InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3","InChIKey":"SZKKRCSOSQAJDE-UHFFFAOYSA-N","Average Mass":286.253,"Monoisotopic Mass":286.13236}
{"CAS":"554-70-1","Substance Name":"Phosphine, triethyl-","IUPAC Name":"Triethylphosphane","Molecular Formula":"C6H15P","SMILES":"CCP(CC)CC","InChI":"InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChIKey":"RXJKFRMDXUJTEX-UHFFFAOYSA-N","Average Mass":118.16,"Monoisotopic Mass":118.09114}
{"CAS":"800-73-7","Substance Name":"2'-Deoxycytidine 5'-(trihydrogen diphosphate)","Molecular Formula":"C9H15N3O10P2","SMILES":"[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])(C[C@@H]1O)N1C=CC(N)=NC1=O","InChI":"InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","InChIKey":"FTDHDKPUHBLBTL-SHYZEUOFSA-N","Average Mass":387.178,"Monoisotopic Mass":387.02327}
{"CAS":"3810-35-3","Substance Name":"Tenonitrozole","IUPAC Name":"N-(5-Nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide","Molecular Formula":"C8H5N3O3S2","SMILES":"[O-][N+](=O)C1=CN=C(NC(=O)C2=CC=CS2)S1","InChI":"InChI=1S/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13)14/h1-4H,(H,9,10,12)","InChIKey":"ZLOXYEZYWCTXHU-UHFFFAOYSA-N","Average Mass":255.27,"Monoisotopic Mass":254.97723}
{"CAS":"1856-98-0","Substance Name":"(-)-Urobilin","IUPAC Name":"3-{2-({3-(2-Carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-2-ylidene}methyl)-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-p\nyrrol-3-yl}propanoic acid","Molecular Formula":"C33H42N4O6","SMILES":"CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O","InChI":"InChI=1/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)","InChIKey":"KDCCOOGTVSRCHX-UHFFFAOYSA-N","Average Mass":590.721,"Monoisotopic Mass":590.31043}
{"CAS":"933-52-8","Substance Name":"2,2,4,4-Tetramethylcyclobutane-1,3-dione","IUPAC Name":"2,2,4,4-Tetramethylcyclobutane-1,3-dione","Molecular Formula":"C8H12O2","SMILES":"CC1(C)C(=O)C(C)(C)C1=O","InChI":"InChI=1S/C8H12O2/c1-7(2)5(9)8(3,4)6(7)10/h1-4H3","InChIKey":"RGCDVHNITQEYPO-UHFFFAOYSA-N","Average Mass":140.182,"Monoisotopic Mass":140.08373}
{"CAS":"4579-64-0","Substance Name":"D-Lysergic acid methyl ester","IUPAC Name":"Methyl 6-methyl-9,10-didehydroergoline-8beta-carboxylate","Molecular Formula":"C17H18N2O2","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)OC","InChI":"InChI=1S/C17H18N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-6,8,11,15,18H,7,9H2,1-2H3/t11-,15-/m1/s1","InChIKey":"RNHDWLRHUJZABX-IAQYHMDHSA-N","Average Mass":282.343,"Monoisotopic Mass":282.13683}
{"CAS":"28523-86-6","Substance Name":"Sevoflurane","IUPAC Name":"1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane","Molecular Formula":"C4H3F7O","SMILES":"FCOC(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2","InChIKey":"DFEYYRMXOJXZRJ-UHFFFAOYSA-N","Average Mass":200.056,"Monoisotopic Mass":200.00721}
{"CAS":"63638-91-5","Substance Name":"Brofaromine","IUPAC Name":"4-(7-Bromo-5-methoxy-1-benzofuran-2-yl)piperidine","Molecular Formula":"C14H16BrNO2","SMILES":"COC1=CC(Br)=C2OC(=CC2=C1)C1CCNCC1","InChI":"InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3","InChIKey":"WZXHSWVDAYOFPE-UHFFFAOYSA-N","Average Mass":310.191,"Monoisotopic Mass":309.03644}
{"CAS":"50777-76-9","Substance Name":"2-Diphenylphosphinobenzaldehyde","IUPAC Name":"2-(Diphenylphosphanyl)benzaldehyde","Molecular Formula":"C19H15OP","SMILES":"O=CC1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H15OP/c20-15-16-9-7-8-14-19(16)21(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-15H","InChIKey":"DRCPJRZHAJMWOU-UHFFFAOYSA-N","Average Mass":290.302,"Monoisotopic Mass":290.08605}
{"CAS":"10579-82-5","Substance Name":"Dipotassium sulfide","IUPAC Name":"Dipotassium sulfide","Molecular Formula":"K2S","SMILES":"[S--].[K+].[K+]","InChI":"InChI=1S/2K.S/q2*+1;-2","InChIKey":"DPLVEEXVKBWGHE-UHFFFAOYSA-N","Average Mass":110.26,"Monoisotopic Mass":109.89948}
{"CAS":"110-43-0","Substance Name":"2-Heptanone","IUPAC Name":"Heptan-2-one","Molecular Formula":"C7H14O","SMILES":"CCCCCC(C)=O","InChI":"InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChIKey":"CATSNJVOTSVZJV-UHFFFAOYSA-N","Average Mass":114.188,"Monoisotopic Mass":114.10447}
{"CAS":"61563-18-6","Substance Name":"Soquinolol","IUPAC Name":"5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde","Molecular Formula":"C17H26N2O3","SMILES":"CC(C)(C)NCC(O)COC1=CC=CC2=C1CCN(C2)C=O","InChI":"InChI=1/C17H26N2O3/c1-17(2,3)18-9-14(21)11-22-16-6-4-5-13-10-19(12-20)8-7-15(13)16/h4-6,12,14,18,21H,7-11H2,1-3H3","InChIKey":"GMJHUSJLZXFFQJ-UHFFFAOYSA-N","Average Mass":306.406,"Monoisotopic Mass":306.19434}
{"CAS":"71735-92-7","Substance Name":"7-Chloro-5-(2-fluorophenyl)-1-(2-isothiocyanatoethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","IUPAC Name":"7-Chloro-5-(2-fluorophenyl)-1-(2-isothiocyanatoethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C18H13ClFN3OS","SMILES":"FC1=CC=CC=C1C1=NCC(=O)N(CCN=C=S)C2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C18H13ClFN3OS/c19-12-5-6-16-14(9-12)18(13-3-1-2-4-15(13)20)22-10-17(24)23(16)8-7-21-11-25/h1-6,9H,7-8,10H2","InChIKey":"LTKSVYFAUMFQML-UHFFFAOYSA-N","Average Mass":373.83,"Monoisotopic Mass":373.04519}
{"CAS":"91-81-6","Substance Name":"Tripelennamine","IUPAC Name":"N~1~-Benzyl-N~2~,N~2~-dimethyl-N~1~-(pyridin-2-yl)ethane-1,2-diamine","Molecular Formula":"C16H21N3","SMILES":"CN(C)CCN(CC1=CC=CC=C1)C1=NC=CC=C1","InChI":"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3","InChIKey":"UFLGIAIHIAPJJC-UHFFFAOYSA-N","Average Mass":255.365,"Monoisotopic Mass":255.17355}
{"CAS":"10025-87-3","Substance Name":"Phosphoric trichloride","IUPAC Name":"Phosphoric trichloride","Molecular Formula":"Cl3OP","SMILES":"ClP(Cl)(Cl)=O","InChI":"InChI=1S/Cl3OP/c1-5(2,3)4","InChIKey":"XHXFXVLFKHQFAL-UHFFFAOYSA-N","Average Mass":153.32,"Monoisotopic Mass":151.87524}
{"CAS":"633304-27-5","Substance Name":"3-((3-Fluorophenyl)sulfonyl)-N,N-dimethyl-1H-pyrrolo(2,3-b)pyridine-1-ethanamine","IUPAC Name":"2-[3-(3-Fluorobenzene-1-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethan-1-amine","Molecular Formula":"C17H18FN3O2S","SMILES":"CN(C)CCN1C=C(C2=CC=CN=C12)S(=O)(=O)C1=CC(F)=CC=C1","InChI":"InChI=1S/C17H18FN3O2S/c1-20(2)9-10-21-12-16(15-7-4-8-19-17(15)21)24(22,23)14-6-3-5-13(18)11-14/h3-8,11-12H,9-10H2,1-2H3","InChIKey":"SFSFIDVAEMDPIP-UHFFFAOYSA-N","Average Mass":347.41,"Monoisotopic Mass":347.11038}
{"CAS":"54063-23-9","Substance Name":"4-(3,4,5-Trimethoxycinnamoyl)-1-piperazineacetic acid","IUPAC Name":"{4-[3-(3,4,5-Trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}acetic acid","Molecular Formula":"C18H24N2O6","SMILES":"COC1=CC(C=CC(=O)N2CCN(CC(O)=O)CC2)=CC(OC)=C1OC","InChI":"InChI=1S/C18H24N2O6/c1-24-14-10-13(11-15(25-2)18(14)26-3)4-5-16(21)20-8-6-19(7-9-20)12-17(22)23/h4-5,10-11H,6-9,12H2,1-3H3,(H,22,23)","InChIKey":"XDCDHIJFRRLVST-UHFFFAOYSA-N","Average Mass":364.398,"Monoisotopic Mass":364.16344}
{"CAS":"96087-37-5","Substance Name":"Photobiotin","IUPAC Name":"N-(3-{[3-(4-Azido-2-nitroanilino)propyl](methyl)amino}propyl)-5-[(3aS,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide","Molecular Formula":"C23H35N9O4S","SMILES":"[H][C@]12CSC(CCCCC(=O)NCCCN(C)CCCNC3=C(C=C(C=C3)N=[N+]=[N-])[N+]([O-])=O)[C@@]1([H])NC(=O)N2","InChI":"InChI=1S/C23H35N9O4S/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22/h8-9,14,18,20,22,25H,2-7,10-13,15H2,1H3,(H,26,33)(H2,27,28,34)/t18-,20?,22-/m0/s1","InChIKey":"BRLRJZRHRJEWJY-JERZPMBSSA-N","Average Mass":533.65,"Monoisotopic Mass":533.25327}
{"CAS":"4721-69-1","Substance Name":"Oxabolone","IUPAC Name":"4,17beta-Dihydroxyestr-4-en-3-one","Molecular Formula":"C18H26O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1","InChIKey":"GXHBCWCMYVTJOW-YGRHGMIBSA-N","Average Mass":290.403,"Monoisotopic Mass":290.1882}
{"CAS":"10042-88-3","Substance Name":"Terbium chloride (TbCl3)","IUPAC Name":"Terbium(3+) trichloride","Molecular Formula":"Cl3Tb","SMILES":"Cl[Tb](Cl)Cl","InChI":"InChI=1S/3ClH.Tb/h3*1H;/q;;;+3/p-3","InChIKey":"GFISHBQNVWAVFU-UHFFFAOYSA-K","Average Mass":265.28,"Monoisotopic Mass":263.83191}
{"CAS":"247184-89-0","Substance Name":"Kalkitoxin","IUPAC Name":"(2R)-N-{(3S,5S,6R)-7-[(4R)-4-Ethenyl-4,5-dihydro-1,3-thiazol-2-yl]-3,5,6-trimethylheptyl}-N,2-dimethylbutanamide","Molecular Formula":"C21H38N2OS","SMILES":"CC[C@@H](C)C(=O)N(C)CC[C@@H](C)C[C@H](C)[C@H](C)CC1=N[C@@H](CS1)C=C","InChI":"InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3/t15-,16-,17+,18-,19-/m1/s1","InChIKey":"PHYRFZDJEDWWKT-UJWQCDCRSA-N","Average Mass":366.61,"Monoisotopic Mass":366.27049}
{"CAS":"466-85-3","Substance Name":"Wieland-Gumlich aldehyde","IUPAC Name":"(17R)-16alpha-19,20-Didehydro-17,18-epoxycuran-17-ol","Molecular Formula":"C19H22N2O2","SMILES":"[H][C@]12C[C@@]3([H])C4=CCO[C@@H](O)[C@@]3([H])[C@]3([H])NC5=CC=CC=C5[C@]13CCN2C4","InChI":"InChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16+,17-,18+,19+/m0/s1","InChIKey":"UFUDXCDPABDFHK-SRCYXDNASA-N","Average Mass":310.397,"Monoisotopic Mass":310.16813}
{"CAS":"577-64-0","Substance Name":"Asterric acid","IUPAC Name":"2-Hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid","Molecular Formula":"C17H16O8","SMILES":"COC(=O)C1=C(OC2=CC(C)=CC(O)=C2C(O)=O)C(OC)=CC(O)=C1","InChI":"InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)","InChIKey":"XOKVHFNTYHPEHN-UHFFFAOYSA-N","Average Mass":348.307,"Monoisotopic Mass":348.08452}
{"CAS":"9004-53-9","Substance Name":"Dextrin"}
{"CAS":"34138-58-4","Substance Name":"2-(Pyrrolidin-1-yl)-1-(p-tolyl)hexan-1-one","Molecular Formula":"C17H25NO","SMILES":"CCCCC(N1CCCC1)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C17H25NO/c1-3-4-7-16(18-12-5-6-13-18)17(19)15-10-8-14(2)9-11-15/h8-11,16H,3-7,12-13H2,1-2H3","InChIKey":"YOSQVMGMENUCDX-UHFFFAOYNA-N","Average Mass":259.393,"Monoisotopic Mass":259.19361}
{"CAS":"85622-93-1","Substance Name":"Temozolomide","IUPAC Name":"3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide","Molecular Formula":"C6H6N6O2","SMILES":"CN1N=NC2=C(N=CN2C1=O)C(N)=O","InChI":"InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)","InChIKey":"BPEGJWRSRHCHSN-UHFFFAOYSA-N","Average Mass":194.154,"Monoisotopic Mass":194.05522}
{"CAS":"98-03-3","Substance Name":"Thiophene-2-carbaldehyde","IUPAC Name":"Thiophene-2-carbaldehyde","Molecular Formula":"C5H4OS","SMILES":"O=CC1=CC=CS1","InChI":"InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H","InChIKey":"CNUDBTRUORMMPA-UHFFFAOYSA-N","Average Mass":112.15,"Monoisotopic Mass":111.99829}
{"CAS":"7789-45-9","Substance Name":"Copper bromide (CuBr2)","IUPAC Name":"Copper(2+) dibromide","Molecular Formula":"Br2Cu","SMILES":"Br[Cu]Br","InChI":"InChI=1S/2BrH.Cu/h2*1H;/q;;+2/p-2","InChIKey":"QTMDXZNDVAMKGV-UHFFFAOYSA-L","Average Mass":223.354,"Monoisotopic Mass":220.76627}
{"CAS":"6707-58-0","Substance Name":"Dequalinium","IUPAC Name":"1,1'-(Decane-1,10-diyl)bis(4-amino-2-methylquinolin-1-ium)","Molecular Formula":"C30H40N4","SMILES":"CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C2C=CC=CC2=C(N)C=C1C","InChI":"InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2","InChIKey":"PCSWXVJAIHCTMO-UHFFFAOYSA-P","Average Mass":456.677,"Monoisotopic Mass":456.3242}
{"CAS":"13782-01-9","Substance Name":"C.I. Pigment Yellow 40","IUPAC Name":"Tripotassium hexakis(nitrito-kappaN)cobaltate(3-)","Molecular Formula":"CoK3N6O12","SMILES":"[K+].[K+].[K+].[Co+3].[O-]N=O.[O-]N=O.[O-]N=O.[O-]N=O.[O-]N=O.[O-]N=O","InChI":"InChI=1S/Co.3K.6HNO2/c;;;;6*2-1-3/h;;;;6*(H,2,3)/q+3;3*+1;;;;;;/p-6","InChIKey":"OHWYGXBMOAIRNX-UHFFFAOYSA-H","Average Mass":452.258,"Monoisotopic Mass":451.78173}
{"CAS":"NOCAS_1032252","Substance Name":"Dehydrosecodine","Molecular Formula":"C21H24N2O2","SMILES":"CCC1=CN(CCC2=C(NC3=CC=CC=C23)C(=C)C(=O)OC)CC=C1","InChI":"InChI=1S/C21H24N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-10,14,22H,2,4,11-13H2,1,3H3","InChIKey":"FGHJSNGBTCVANJ-UHFFFAOYSA-N","Average Mass":336.435,"Monoisotopic Mass":336.18378}
{"CAS":"24646-85-3","Substance Name":"Vanadium nitride (VN)","Molecular Formula":"NV","SMILES":"[N-3].[V+3]","InChI":"InChI=1S/N.V/q-3;+3","InChIKey":"NZLLZQXGZNYNEB-UHFFFAOYSA-N","Average Mass":64.949,"Monoisotopic Mass":64.94703}
{"CAS":"153851-84-4","Substance Name":"Trioxirane","IUPAC Name":"Trioxirane","Molecular Formula":"O3","SMILES":"O1OO1","InChI":"InChI=1S/O3/c1-2-3-1","InChIKey":"XQOAKYYZMDCSIA-UHFFFAOYSA-N","Average Mass":47.997,"Monoisotopic Mass":47.98474}
{"CAS":"616-07-9","Substance Name":"Ornithine","IUPAC Name":"Ornithine","Molecular Formula":"C5H12N2O2","SMILES":"NCCCC(N)C(O)=O","InChI":"InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","InChIKey":"AHLPHDHHMVZTML-UHFFFAOYSA-N","Average Mass":132.163,"Monoisotopic Mass":132.08988}
{"CAS":"22004-32-6","Substance Name":"1-(4-Ethyl-2,5-dimethoxyphenyl)propan-2-amine","IUPAC Name":"1-(4-Ethyl-2,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C13H21NO2","SMILES":"CCC1=CC(OC)=C(CC(C)N)C=C1OC","InChI":"InChI=1/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3","InChIKey":"HXJKWPGVENNMCC-UHFFFAOYSA-N","Average Mass":223.316,"Monoisotopic Mass":223.15723}
{"CAS":"99-66-1","Substance Name":"Valproic acid","IUPAC Name":"2-Propylpentanoic acid","Molecular Formula":"C8H16O2","SMILES":"CCCC(CCC)C(O)=O","InChI":"InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)","InChIKey":"NIJJYAXOARWZEE-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"167875-41-4","Substance Name":"Barceloneic acid B","IUPAC Name":"2-(2-Carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxybenzoic acid","Molecular Formula":"C16H14O8","SMILES":"COC1=CC(C(O)=O)=C(OC2=CC(C)=CC(O)=C2C(O)=O)C(O)=C1","InChI":"InChI=1S/C16H14O8/c1-7-3-10(17)13(16(21)22)12(4-7)24-14-9(15(19)20)5-8(23-2)6-11(14)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)","InChIKey":"BMKJMWKTRHWAPN-UHFFFAOYSA-N","Average Mass":334.28,"Monoisotopic Mass":334.06887}
{"CAS":"2039-96-5","Substance Name":"Sodium 3-(trimethylsilyl)-1-propanesulfonate","IUPAC Name":"Sodium 3-(trimethylsilyl)propane-1-sulfonate","Molecular Formula":"C6H15NaO3SSi","SMILES":"[Na+].C[Si](C)(C)CCCS([O-])(=O)=O","InChI":"InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1","InChIKey":"HWEXKRHYVOGVDA-UHFFFAOYSA-M","Average Mass":218.32,"Monoisotopic Mass":218.04089}
{"CAS":"250141-42-5","Substance Name":"Calcium fructoborate","Molecular Formula":"C24H40B2CaO24","SMILES":"[B+3].[B+3].[Ca++].[H][C@]1([O-])[C@H](O)[C@@H](CO)O[C@]1([O-])CO.[H][C@]1([O-])[C@H](O)[C@@H](CO)O[C@]1([O-])CO.[H][C@]1([O-])[C@H](O)[C@@H](CO)O[C@]1([O-])CO.[H][C@]1([O-])[C@H](O)[C@@H](CO)O[C@]1([O-])CO","InChI":"InChI=1/4C6H10O6.2B.Ca/c4*7-1-3-4(9)5(10)6(11,2-8)12-3;;;/h4*3-5,7-9H,1-2H2;;;/q4*-2;2*+3;+2/t4*3-,4-,5+,6-;;;/s2","InChIKey":"NPZGQHASCJWRMW-FWRFSBQGNA-N","Average Mass":774.26,"Monoisotopic Mass":774.17215}
{"CAS":"186028-79-5","Substance Name":"1-(2H-1,3-Benzodioxol-5-yl)-2-(methylamino)propan-1-one","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-2-(methylamino)propan-1-one","Molecular Formula":"C11H13NO3","SMILES":"CNC(C)C(=O)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3","InChIKey":"VKEQBMCRQDSRET-UHFFFAOYSA-N","Average Mass":207.229,"Monoisotopic Mass":207.08954}
{"CAS":"15785-09-8","Substance Name":"Cerium(III) hydroxide","IUPAC Name":"Cerium(3+) trihydroxide","Molecular Formula":"CeH3O3","SMILES":"[OH-].[OH-].[OH-].[Ce+3]","InChI":"InChI=1S/Ce.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"UNJPQTDTZAKTFK-UHFFFAOYSA-K","Average Mass":191.137,"Monoisotopic Mass":190.91366}
{"CAS":"18543-68-5","Substance Name":"Magnesium diglutamate","IUPAC Name":"Magnesium hydrogen 2-aminobutanedioate 2-aminopentanedioate (1/2/1/1)","Molecular Formula":"C10H16MgN2O8","SMILES":"[H+].[H+].[Mg++].NC(CCC([O-])=O)C([O-])=O.NC(CCC([O-])=O)C([O-])=O","InChI":"InChI=1/2C5H9NO4.Mg/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+2/p-2","InChIKey":"MYUGVHJLXONYNC-UHFFFAOYNA-L","Average Mass":316.549,"Monoisotopic Mass":316.07571}
{"CAS":"612-62-4","Substance Name":"Quinoline, 2-chloro-","IUPAC Name":"2-Chloroquinoline","Molecular Formula":"C9H6ClN","SMILES":"ClC1=CC=C2C=CC=CC2=N1","InChI":"InChI=1S/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","InChIKey":"OFUFXTHGZWIDDB-UHFFFAOYSA-N","Average Mass":163.6,"Monoisotopic Mass":163.01888}
{"CAS":"5500-21-0","Substance Name":"Cyclopropanecarbonitrile","IUPAC Name":"Cyclopropanecarbonitrile","Molecular Formula":"C4H5N","SMILES":"N#CC1CC1","InChI":"InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2","InChIKey":"AUQDITHEDVOTCU-UHFFFAOYSA-N","Average Mass":67.091,"Monoisotopic Mass":67.0422}
{"CAS":"1094-61-7","Substance Name":"Nicotinamide mononucleotide","IUPAC Name":"3-Carbamoyl-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridin-1-ium","Molecular Formula":"C11H15N2O8P","SMILES":"NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1","InChIKey":"DAYLJWODMCOQEW-TURQNECASA-N","Average Mass":334.221,"Monoisotopic Mass":334.0566}
{"CAS":"381-73-7","Substance Name":"Difluoroacetic acid","IUPAC Name":"Difluoroacetic acid","Molecular Formula":"C2H2F2O2","SMILES":"OC(=O)C(F)F","InChI":"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","InChIKey":"PBWZKZYHONABLN-UHFFFAOYSA-N","Average Mass":96.033,"Monoisotopic Mass":96.00229}
{"CAS":"475572-73-7","Substance Name":"Fluorocholine F-18","IUPAC Name":"N-[(~18~F)Fluoromethyl]-2-hydroxy-N,N-dimethylethan-1-aminium","Molecular Formula":"C5H13[18F]NO","SMILES":"C[N+](C)(C[18F])CCO","InChI":"InChI=1S/C5H13FNO/c1-7(2,5-6)3-4-8/h8H,3-5H2,1-2H3/q+1/i6-1","InChIKey":"PBVFROWIWWGIFK-KWCOIAHCSA-N","Average Mass":121.165,"Monoisotopic Mass":121.1001}
{"CAS":"80-05-7","Substance Name":"Bisphenol A","IUPAC Name":"4,4'-(Propane-2,2-diyl)diphenol","Molecular Formula":"C15H16O2","SMILES":"CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3","InChIKey":"IISBACLAFKSPIT-UHFFFAOYSA-N","Average Mass":228.291,"Monoisotopic Mass":228.11503}
{"CAS":"119-44-8","Substance Name":"Xanthopterin","IUPAC Name":"2-Amino-1,5-dihydropteridine-4,6-dione","Molecular Formula":"C6H5N5O2","SMILES":"NC1=NC(=O)C2=C(N1)N=CC(=O)N2","InChI":"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","InChIKey":"VURKRJGMSKJIQX-UHFFFAOYSA-N","Average Mass":179.139,"Monoisotopic Mass":179.04432}
{"CAS":"130-01-8","Substance Name":"Senecionine","IUPAC Name":"(15Z)-12-Hydroxysenecionan-11,16-dione","Molecular Formula":"C18H25NO5","SMILES":"[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C\\C(=C\\C)C(=O)O1)[C@]23[H]","InChI":"InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1","InChIKey":"HKODIGSRFALUTA-JTLQZVBZSA-N","Average Mass":335.4,"Monoisotopic Mass":335.17327}
{"CAS":"31848-01-8","Substance Name":"Morclofone","IUPAC Name":"(4-Chlorophenyl){3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methanone","Molecular Formula":"C21H24ClNO5","SMILES":"COC1=CC(=CC(OC)=C1OCCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3","InChIKey":"KVCJCEKJKGLBOK-UHFFFAOYSA-N","Average Mass":405.88,"Monoisotopic Mass":405.1343}
{"CAS":"4940-11-8","Substance Name":"2-Ethyl-3-hydroxy-4-pyrone","IUPAC Name":"2-Ethyl-3-hydroxy-4H-pyran-4-one","Molecular Formula":"C7H8O3","SMILES":"CCC1=C(O)C(=O)C=CO1","InChI":"InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","InChIKey":"YIKYNHJUKRTCJL-UHFFFAOYSA-N","Average Mass":140.138,"Monoisotopic Mass":140.04734}
{"CAS":"170105-16-5","Substance Name":"Imidafenacin","IUPAC Name":"4-(2-Methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide","Molecular Formula":"C20H21N3O","SMILES":"CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)","InChIKey":"SQKXYSGRELMAAU-UHFFFAOYSA-N","Average Mass":319.408,"Monoisotopic Mass":319.16846}
{"CAS":"207740-18-9","Substance Name":"2C-G","IUPAC Name":"2-(2,5-Dimethoxy-3,4-dimethylphenyl)ethan-1-amine","Molecular Formula":"C12H19NO2","SMILES":"COC1=C(C)C(C)=C(OC)C(CCN)=C1","InChI":"InChI=1S/C12H19NO2/c1-8-9(2)12(15-4)10(5-6-13)7-11(8)14-3/h7H,5-6,13H2,1-4H3","InChIKey":"NFOHGLKGLZIHJQ-UHFFFAOYSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"197855-65-5","Substance Name":"Benzyloxycarbonyl-Phe-DL-Ala-fluoromethylketone","Molecular Formula":"C21H23FN2O4","SMILES":"CC(NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CF","InChI":"InChI=1/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15?,18-/s2","InChIKey":"ASXVEBPEZMSPHB-DZLFZNNSNA-N","Average Mass":386.423,"Monoisotopic Mass":386.16418}
{"CAS":"139987-54-5","Substance Name":"(2S)-2-[5-[[(1,2-Dihydro-3-methyl-1-oxobenzo[f]quinazolin-9-yl)methyl]amino]-1,3-dihydro-1-oxo-2H-isoindol-2-yl]pentanedioic acid","IUPAC Name":"(2S)-2-(5-{[(1-Hydroxy-3-methylbenzo[f]quinazolin-9-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid","Molecular Formula":"C27H24N4O6","SMILES":"[H][C@@](CCC(O)=O)(N1CC2=CC(NCC3=CC4=C(C=C3)C=CC3=C4C(O)=NC(C)=N3)=CC=C2C1=O)C(O)=O","InChI":"InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1","InChIKey":"BRVFNEZMTRVUGW-QFIPXVFZSA-N","Average Mass":500.511,"Monoisotopic Mass":500.16958}
{"CAS":"7651-02-7","Substance Name":"N-[3-(Dimethylamino)propyl]octadecanamide","IUPAC Name":"N-[3-(Dimethylamino)propyl]octadecanamide","Molecular Formula":"C23H48N2O","SMILES":"CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C","InChI":"InChI=1S/C23H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h4-22H2,1-3H3,(H,24,26)","InChIKey":"WWVIUVHFPSALDO-UHFFFAOYSA-N","Average Mass":368.65,"Monoisotopic Mass":368.37666}
{"CAS":"468-56-4","Substance Name":"Hydroxypethidine","IUPAC Name":"Ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate","Molecular Formula":"C15H21NO3","SMILES":"CCOC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1","InChI":"InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3","InChIKey":"WTJBNMUWRKPFRS-UHFFFAOYSA-N","Average Mass":263.337,"Monoisotopic Mass":263.15214}
{"CAS":"5124-25-4","Substance Name":"C.I.Disperse Yellow 42","IUPAC Name":"4-Anilino-3-nitro-N-phenylbenzene-1-sulfonamide","Molecular Formula":"C18H15N3O4S","SMILES":"[O-][N+](=O)C1=CC(=CC=C1NC1=CC=CC=C1)S(=O)(=O)NC1=CC=CC=C1","InChI":"InChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H","InChIKey":"BBFRYSKTTHYWQZ-UHFFFAOYSA-N","Average Mass":369.4,"Monoisotopic Mass":369.07833}
{"CAS":"584-85-0","Substance Name":"Anserine","IUPAC Name":"beta-Alanyl-3-methyl-L-histidine","Molecular Formula":"C10H16N4O3","SMILES":"CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O","InChI":"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1","InChIKey":"MYYIAHXIVFADCU-QMMMGPOBSA-N","Average Mass":240.263,"Monoisotopic Mass":240.12224}
{"CAS":"12663-46-6","Substance Name":"Cyclochlorotine","IUPAC Name":"17,18-Dichloro-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyldodecahydropyrrolo[1,2-d][1,4,7,10,13]pentaazacyclohexadecine-1,4,7,11,14(8H)-pentone","Molecular Formula":"C24H31Cl2N5O7","SMILES":"CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(NC(=O)C(CO)NC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)","InChIKey":"PMBVHCCVEPYDSN-UHFFFAOYSA-N","Average Mass":572.44,"Monoisotopic Mass":571.16005}
{"CAS":"868-77-9","Substance Name":"2-Hydroxyethyl methacrylate","IUPAC Name":"2-Hydroxyethyl 2-methylprop-2-enoate","Molecular Formula":"C6H10O3","SMILES":"CC(=C)C(=O)OCCO","InChI":"InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3","InChIKey":"WOBHKFSMXKNTIM-UHFFFAOYSA-N","Average Mass":130.143,"Monoisotopic Mass":130.06299}
{"CAS":"53-41-8","Substance Name":"Androsterone","IUPAC Name":"3alpha-Hydroxy-5alpha-androstan-17-one","Molecular Formula":"C19H30O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1","InChIKey":"QGXBDMJGAMFCBF-HLUDHZFRSA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"125-84-8","Substance Name":"Aminoglutethimide","IUPAC Name":"3-(4-Aminophenyl)-3-ethylpiperidine-2,6-dione","Molecular Formula":"C13H16N2O2","SMILES":"CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1","InChI":"InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)","InChIKey":"ROBVIMPUHSLWNV-UHFFFAOYSA-N","Average Mass":232.283,"Monoisotopic Mass":232.12118}
{"CAS":"18507-89-6","Substance Name":"Decoquinate","IUPAC Name":"Ethyl 6-(decyloxy)-7-ethoxy-4-hydroxyquinoline-3-carboxylate","Molecular Formula":"C24H35NO5","SMILES":"CCCCCCCCCCOC1=CC2=C(C=C1OCC)N=CC(C(=O)OCC)=C2O","InChI":"InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)","InChIKey":"JHAYEQICABJSTP-UHFFFAOYSA-N","Average Mass":417.546,"Monoisotopic Mass":417.25152}
{"CAS":"13484-14-5","Substance Name":"Sarmentose","IUPAC Name":"2,6-Dideoxy-3-O-methyl-D-xylo-hexose","Molecular Formula":"C7H14O4","SMILES":"CO[C@@H](CC=O)[C@@H](O)[C@@H](C)O","InChI":"InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/s2","InChIKey":"GOYBREOSJSERKM-YUZWJPFSNA-N","Average Mass":162.185,"Monoisotopic Mass":162.08921}
{"CAS":"700-58-3","Substance Name":"2-Adamantanone","IUPAC Name":"Adamantan-2-one","Molecular Formula":"C10H14O","SMILES":"O=C1C2CC3CC(C2)CC1C3","InChI":"InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2","InChIKey":"IYKFYARMMIESOX-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"91078-92-1","Substance Name":"Babassu oil"}
{"CAS":"289-68-9","Substance Name":"Phosphorin","IUPAC Name":"Phosphinine","Molecular Formula":"C5H5P","SMILES":"C1=CC=PC=C1","InChI":"InChI=1S/C5H5P/c1-2-4-6-5-3-1/h1-5H","InChIKey":"UNQNIRQQBJCMQR-UHFFFAOYSA-N","Average Mass":96.069,"Monoisotopic Mass":96.01289}
{"CAS":"169148-63-4","Substance Name":"Insulin detemir"}
{"CAS":"78-10-4","Substance Name":"Tetraethyl orthosilicate","IUPAC Name":"Tetraethyl orthosilicate","Molecular Formula":"C8H20O4Si","SMILES":"CCO[Si](OCC)(OCC)OCC","InChI":"InChI=1S/C8H20O4Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3","InChIKey":"BOTDANWDWHJENH-UHFFFAOYSA-N","Average Mass":208.329,"Monoisotopic Mass":208.11309}
{"CAS":"531-95-3","Substance Name":"Equol","IUPAC Name":"(3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol","Molecular Formula":"C15H14O3","SMILES":"OC1=CC=C(C=C1)[C@H]1COC2=C(C1)C=CC(O)=C2","InChI":"InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1","InChIKey":"ADFCQWZHKCXPAJ-GFCCVEGCSA-N","Average Mass":242.274,"Monoisotopic Mass":242.09429}
{"CAS":"188895-96-7","Substance Name":"(+/-)-Epiboxidine","IUPAC Name":"(1R,2S,4S)-2-(3-Methyl-1,2-oxazol-5-yl)-7-azabicyclo[2.2.1]heptane","Molecular Formula":"C10H14N2O","SMILES":"CC1=NOC(=C1)[C@H]1C[C@@H]2CC[C@H]1N2","InChI":"InChI=1/C10H14N2O/c1-6-4-10(13-12-6)8-5-7-2-3-9(8)11-7/h4,7-9,11H,2-3,5H2,1H3/t7-,8-,9+/s2","InChIKey":"GEEFPQBPVBFCSD-NGWRPYAKNA-N","Average Mass":178.235,"Monoisotopic Mass":178.11061}
{"CAS":"16017-37-1","Substance Name":"Vanadyl nitrate","Molecular Formula":"N3O10V","SMILES":"[O-][N+](=O)O[V](=O)(O[N+]([O-])=O)O[N+]([O-])=O","InChI":"InChI=1S/3NO3.O.V/c3*2-1(3)4;;/q3*-1;;+3","InChIKey":"NRKQBMOGOKEWPX-UHFFFAOYSA-N","Average Mass":252.953,"Monoisotopic Mass":252.90232}
{"CAS":"476-32-4","Substance Name":"Chelidonine","IUPAC Name":"Chelidonine","Molecular Formula":"C20H19NO5","SMILES":"CN1CC2=C(C=CC3=C2OCO3)[C@H]2[C@@H](O)CC3=CC4=C(OCO4)C=C3[C@@H]12","InChI":"InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1","InChIKey":"GHKISGDRQRSCII-ZOCIIQOWSA-N","Average Mass":353.374,"Monoisotopic Mass":353.12632}
{"CAS":"85026-55-7","Substance Name":"(E)-3-phenyl-2-propenyl beta-D-glucopyranoside","IUPAC Name":"(2E)-3-Phenylprop-2-en-1-yl beta-D-glucopyranoside","Molecular Formula":"C15H20O6","SMILES":"OC[C@H]1O[C@@H](OC\\C=C\\C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1","InChIKey":"KHPCPRHQVVSZAH-GUNCLKARSA-N","Average Mass":296.319,"Monoisotopic Mass":296.12599}
{"CAS":"7798-23-4","Substance Name":"Copper(II) phosphate","IUPAC Name":"Copper(2+) phosphate (3/2)","Molecular Formula":"Cu3O8P2","SMILES":"[Cu++].[Cu++].[Cu++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/3Cu.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6","InChIKey":"GQDHEYWVLBJKBA-UHFFFAOYSA-H","Average Mass":380.578,"Monoisotopic Mass":378.69563}
{"CAS":"153976-41-1","Substance Name":"(2E)-3-(3-Hydroxyphenyl)-1-(3-methylphenyl)-2-propen-1-one","Molecular Formula":"C16H14O2","SMILES":"CC1=CC(=CC=C1)C(=O)\\C=C\\C1=CC(O)=CC=C1","InChI":"InChI=1S/C16H14O2/c1-12-4-2-6-14(10-12)16(18)9-8-13-5-3-7-15(17)11-13/h2-11,17H,1H3/b9-8+","InChIKey":"GPJXEEMHEDUKIP-CMDGGOBGSA-N","Average Mass":238.286,"Monoisotopic Mass":238.09938}
{"CAS":"803712-67-6","Substance Name":"2-{(2Z)-2-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylene]-3-methoxy-2H-pyrrol-5-yl}-1H-indole","Molecular Formula":"C20H19N3O","SMILES":"COC1=CC(=NC1=CC1=C(C)C=C(C)N1)C1=CC2=CC=CC=C2N1","InChI":"InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3","InChIKey":"RFTSSZJZXOSICM-UHFFFAOYSA-N","Average Mass":317.392,"Monoisotopic Mass":317.15281}
{"CAS":"125-33-7","Substance Name":"Primidone","IUPAC Name":"5-Ethyl-5-phenyl-1,3-diazinane-4,6-dione","Molecular Formula":"C12H14N2O2","SMILES":"CCC1(C(=O)NCNC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)","InChIKey":"DQMZLTXERSFNPB-UHFFFAOYSA-N","Average Mass":218.256,"Monoisotopic Mass":218.10553}
{"CAS":"141575-50-0","Substance Name":"Vedaclidine","IUPAC Name":"(3S)-3-[4-(Butylsulfanyl)-1,2,5-thiadiazol-3-yl]-1-azabicyclo[2.2.2]octane","Molecular Formula":"C13H21N3S2","SMILES":"CCCCSC1=NSN=C1[C@@H]1CN2CCC1CC2","InChI":"InChI=1S/C13H21N3S2/c1-2-3-8-17-13-12(14-18-15-13)11-9-16-6-4-10(11)5-7-16/h10-11H,2-9H2,1H3/t11-/m1/s1","InChIKey":"WZZPXVURFDJHGI-LLVKDONJSA-N","Average Mass":283.45,"Monoisotopic Mass":283.11769}
{"CAS":"NOCAS_1046013","Substance Name":"Birnbaumins"}
{"CAS":"188039-54-5","Substance Name":"Palivizumab"}
{"CAS":"15318-45-3","Substance Name":"Thiamphenicol","IUPAC Name":"2,2-Dichloro-N-{(1R,2R)-1,3-dihydroxy-1-[4-(methanesulfonyl)phenyl]propan-2-yl}acetamide","Molecular Formula":"C12H15Cl2NO5S","SMILES":"CS(=O)(=O)C1=CC=C(C=C1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl","InChI":"InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1","InChIKey":"OTVAEFIXJLOWRX-NXEZZACHSA-N","Average Mass":356.21,"Monoisotopic Mass":355.0048}
{"CAS":"58670-63-6","Substance Name":"(3beta,4alpha,5alpha,22E)-4,23-Dimethylergost-22-en-3-ol","Molecular Formula":"C30H52O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C(/C)[C@H](C)C(C)C","InChI":"InChI=1S/C30H52O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-18,20-28,31H,9-16H2,1-8H3/b19-17+/t20-,21-,22+,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1","InChIKey":"LPFIPZJIWTZLEY-DAABMGJCSA-N","Average Mass":428.745,"Monoisotopic Mass":428.40182}
{"CAS":"38916-34-6","Substance Name":"Somatostatin","IUPAC Name":"L-Alanyl-N-{(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-4-carboxy-10-[(1S)-1-hydroxyethyl]-16-(1-hydroxyethyl)-7-(hydroxymethyl)-\n22-[(1H-indol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-37-yl}glycinamide","Molecular Formula":"C76H104N18O19S2","SMILES":"CC(O)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)C(C)O","InChI":"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1","InChIKey":"NHXLMOGPVYXJNR-UYURUMNQSA-N","Average Mass":1637.9,"Monoisotopic Mass":1636.71666}
{"CAS":"90-12-0","Substance Name":"1-Methylnaphthalene","IUPAC Name":"1-Methylnaphthalene","Molecular Formula":"C11H10","SMILES":"CC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3","InChIKey":"QPUYECUOLPXSFR-UHFFFAOYSA-N","Average Mass":142.201,"Monoisotopic Mass":142.07825}
{"CAS":"922139-31-9","Substance Name":"Recilisib sodium","Molecular Formula":"C16H12ClNaO4S","SMILES":"[Na+].[O-]C(=O)C1=CC=C(\\C=C\\S(=O)(=O)CC2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C16H13ClO4S.Na/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19;/h1-10H,11H2,(H,18,19);/q;+1/p-1/b10-9+;","InChIKey":"PRFBWBYKWZVQJF-RRABGKBLSA-M","Average Mass":358.77,"Monoisotopic Mass":358.00425}
{"CAS":"624-74-8","Substance Name":"Diiodoacetylene","IUPAC Name":"Diiodoethyne","Molecular Formula":"C2I2","SMILES":"IC#CI","InChI":"InChI=1S/C2I2/c3-1-2-4","InChIKey":"XANKMCMFEJCODV-UHFFFAOYSA-N","Average Mass":277.831,"Monoisotopic Mass":277.80894}
{"CAS":"9015-94-5","Substance Name":"Renin"}
{"CAS":"200135-39-3","Substance Name":"2-(3,7,12,16,20,24-Hexamethylpentacosyl)-1,3,4-trimethylbenzene","IUPAC Name":"1',2',5',6',7,7',8,8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-Docosahydro-phi,psi-carotene","Molecular Formula":"C40H74","SMILES":"CC(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCC1=C(C)C(C)=CC=C1C","InChI":"InChI=1/C40H74/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h28-29,31-36H,11-27,30H2,1-10H3","InChIKey":"JAXMAVFLNAJLLV-UHFFFAOYNA-N","Average Mass":555.032,"Monoisotopic Mass":554.57905}
{"CAS":"286930-02-7","Substance Name":"Fesoterodine","IUPAC Name":"2-{(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenyl 2-methylpropanoate","Molecular Formula":"C26H37NO3","SMILES":"CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C","InChI":"InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1","InChIKey":"DCCSDBARQIPTGU-HSZRJFAPSA-N","Average Mass":411.586,"Monoisotopic Mass":411.27734}
{"CAS":"146-68-9","Substance Name":"Iodonitrotetrazolium violet","IUPAC Name":"2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium chloride","Molecular Formula":"C19H13ClIN5O2","SMILES":"[Cl-].IC1=CC=C(C=C1)N1N=C(N=[N+]1C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1","InChI":"InChI=1S/C19H13IN5O2.ClH/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;/h1-13H;1H/q+1;/p-1","InChIKey":"JORABGDXCIBAFL-UHFFFAOYSA-M","Average Mass":505.7,"Monoisotopic Mass":504.98025}
{"CAS":"15218-38-9","Substance Name":"Nojirimycin","Molecular Formula":"C6H13NO5","SMILES":"N[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C=O","InChI":"InChI=1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h2-6,8,10-12H,1,7H2/t3-,4+,5-,6-/s2","InChIKey":"KLXQAXYSOJNJRI-KGULGNDLNA-N","Average Mass":179.172,"Monoisotopic Mass":179.07937}
{"CAS":"882419-92-3","Substance Name":"Tambjamine","Molecular Formula":"C22H33N3O","SMILES":"CCCCCCCC\\C=C/CCN\\C=C1/N=C(C=C1OC)C1=CC=CN1","InChI":"InChI=1S/C22H33N3O/c1-3-4-5-6-7-8-9-10-11-12-15-23-18-21-22(26-2)17-20(25-21)19-14-13-16-24-19/h10-11,13-14,16-18,23-24H,3-9,12,15H2,1-2H3/b11-10-,21-18-","InChIKey":"IUSWBEITQAMHQU-FMJVIDCTSA-N","Average Mass":355.526,"Monoisotopic Mass":355.26236}
{"CAS":"99694-86-7","Substance Name":"Triptolidenol","IUPAC Name":"(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-Hydroxy-6a-(2-hydroxypropan-2-yl)-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one","Molecular Formula":"C20H24O7","SMILES":"CC(C)(O)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O","InChI":"InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1","InChIKey":"APBNDXHFQWSYOS-KSYZUNFVSA-N","Average Mass":376.405,"Monoisotopic Mass":376.1522}
{"CAS":"143413-85-8","Substance Name":"YOYO-1","Molecular Formula":"C49H58I4N6O2","SMILES":"[I-].[I-].[I-].[I-].CN1\\C(OC2=CC=CC=C12)=C\\C1=CC=[N+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]2=CC=C(\\C=C3\\OC4=C(C=CC=C4)N3C)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C49H58N6O2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4","InChIKey":"GRRMZXFOOGQMFA-UHFFFAOYSA-J","Average Mass":1270.661,"Monoisotopic Mass":1270.08001}
{"CAS":"66215-27-8","Substance Name":"Cyromazine","IUPAC Name":"N~2~-Cyclopropyl-1,3,5-triazine-2,4,6-triamine","Molecular Formula":"C6H10N6","SMILES":"NC1=NC(NC2CC2)=NC(N)=N1","InChI":"InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)","InChIKey":"LVQDKIWDGQRHTE-UHFFFAOYSA-N","Average Mass":166.188,"Monoisotopic Mass":166.09669}
{"CAS":"2052-49-5","Substance Name":"1-Butanaminium, N,N,N-tributyl-, hydroxide","IUPAC Name":"N,N,N-Tributylbutan-1-aminium hydroxide","Molecular Formula":"C16H37NO","SMILES":"[OH-].CCCC[N+](CCCC)(CCCC)CCCC","InChI":"InChI=1S/C16H36N.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H2/q+1;/p-1","InChIKey":"VDZOOKBUILJEDG-UHFFFAOYSA-M","Average Mass":259.478,"Monoisotopic Mass":259.28751}
{"CAS":"13709-59-6","Substance Name":"Thorium fluoride (ThF4), (T-4)-","IUPAC Name":"Thorium(4+) tetrafluoride","Molecular Formula":"F4Th","SMILES":"F[Th](F)(F)F","InChI":"InChI=1S/4FH.Th/h4*1H;/q;;;;+4/p-4","InChIKey":"MZQZQKZKTGRQCG-UHFFFAOYSA-J","Average Mass":308.0313,"Monoisotopic Mass":308.03167}
{"CAS":"12125-09-6","Substance Name":"Phosphonium iodide ((PH4)I)","IUPAC Name":"Phosphanium iodide","Molecular Formula":"H4IP","SMILES":"[PH4+].[I-]","InChI":"InChI=1S/HI.H3P/h1H;1H3","InChIKey":"LSMAIBOZUPTNBR-UHFFFAOYSA-N","Average Mass":161.91,"Monoisotopic Mass":161.90953}
{"CAS":"904901-01-5","Substance Name":"(11beta,17beta)-17-[[(Dodecyloxy)carbonyl]oxy]-11-methylestr-4-en-3-one","IUPAC Name":"Dodecyl 11beta-methyl-3-oxoestr-4-en-17beta-yl carbonate","Molecular Formula":"C32H52O4","SMILES":"[H][C@]12[C@@H](C)C[C@]3(C)[C@H](CC[C@H]3[C@@H]1CCC1=CC(=O)CC[C@H]21)OC(=O)OCCCCCCCCCCCC","InChI":"InChI=1S/C32H52O4/c1-4-5-6-7-8-9-10-11-12-13-20-35-31(34)36-29-19-18-28-27-16-14-24-21-25(33)15-17-26(24)30(27)23(2)22-32(28,29)3/h21,23,26-30H,4-20,22H2,1-3H3/t23-,26-,27-,28-,29-,30+,32-/m0/s1","InChIKey":"JVTCGMMASZPYDR-UIRZMXPTSA-N","Average Mass":500.764,"Monoisotopic Mass":500.38656}
{"CAS":"152923-56-3","Substance Name":"Daclizumab"}
{"CAS":"55-98-1","Substance Name":"Busulfan","IUPAC Name":"Butane-1,4-diyl dimethanesulfonate","Molecular Formula":"C6H14O6S2","SMILES":"CS(=O)(=O)OCCCCOS(C)(=O)=O","InChI":"InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3","InChIKey":"COVZYZSDYWQREU-UHFFFAOYSA-N","Average Mass":246.29,"Monoisotopic Mass":246.02318}
{"CAS":"2939-80-2","Substance Name":"cis-Captafol","IUPAC Name":"(3aR,7aS)-2-[(1,1,2,2-Tetrachloroethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C10H9Cl4NO2S","SMILES":"ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O","InChI":"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2/t5-,6+","InChIKey":"JHRWWRDRBPCWTF-OLQVQODUSA-N","Average Mass":349.05,"Monoisotopic Mass":346.91081}
{"CAS":"13693-09-9","Substance Name":"Xenon hexafluoride","IUPAC Name":"Xenon(6+) hexafluoride","Molecular Formula":"F6Xe","SMILES":"F[Xe](F)(F)(F)(F)F","InChI":"InChI=1S/F6Xe/c1-7(2,3,4,5)6","InChIKey":"ARUUTJKURHLAMI-UHFFFAOYSA-N","Average Mass":245.283,"Monoisotopic Mass":245.89457}
{"CAS":"956697-53-3","Substance Name":"Sonidegib","IUPAC Name":"N-{6-[(2R,6S)-2,6-Dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide","Molecular Formula":"C26H26F3N3O3","SMILES":"C[C@H]1CN(C[C@@H](C)O1)C1=NC=C(NC(=O)C2=C(C)C(=CC=C2)C2=CC=C(OC(F)(F)F)C=C2)C=C1","InChI":"InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+","InChIKey":"VZZJRYRQSPEMTK-CALCHBBNSA-N","Average Mass":485.507,"Monoisotopic Mass":485.19263}
{"CAS":"145144-32-7","Substance Name":"Butyrolactol A","Molecular Formula":"C28H46O9","SMILES":"CC(C\\C=C\\C=C\\CC\\C=C/C=C/CCC(C)(C)C)C(O)C(O)C(O)C(O)C(O)C1OC(=O)C(O)C1O","InChI":"InChI=1/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3/b9-7-,10-8+,13-11+,14-12+","InChIKey":"YHNIVBVCOOBXOO-FEECMKHQNA-N","Average Mass":526.667,"Monoisotopic Mass":526.31418}
{"CAS":"89-65-6","Substance Name":"Isoascorbic acid","IUPAC Name":"(5R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)","Molecular Formula":"C6H8O6","SMILES":"OC[C@@H](O)[C@H]1OC(=O)C(O)=C1O","InChI":"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1","InChIKey":"CIWBSHSKHKDKBQ-DUZGATOHSA-N","Average Mass":176.124,"Monoisotopic Mass":176.03209}
{"CAS":"1044589-82-3","Substance Name":"7-(2-C-Ethynyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine","IUPAC Name":"7-(2-C-Ethynyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine","Molecular Formula":"C13H14N4O4","SMILES":"NC1=C2C=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@]3(O)C#C)C2=NC=N1","InChI":"InChI=1S/C13H14N4O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h1,3-4,6,8-9,12,18-20H,5H2,(H2,14,15,16)/t8-,9-,12-,13-/m1/s1","InChIKey":"NKRAIOQPSBRMOV-NRMKKVEVSA-N","Average Mass":290.279,"Monoisotopic Mass":290.1015}
{"CAS":"1009-14-9","Substance Name":"1-Pentanone, 1-phenyl-","IUPAC Name":"1-Phenylpentan-1-one","Molecular Formula":"C11H14O","SMILES":"CCCCC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3","InChIKey":"XKGLSKVNOSHTAD-UHFFFAOYSA-N","Average Mass":162.232,"Monoisotopic Mass":162.10447}
{"CAS":"152-47-6","Substance Name":"Sulfalene","IUPAC Name":"4-Amino-N-(3-methoxypyrazin-2-yl)benzene-1-sulfonamide","Molecular Formula":"C11H12N4O3S","SMILES":"COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)","InChIKey":"KXRZBTAEDBELFD-UHFFFAOYSA-N","Average Mass":280.3,"Monoisotopic Mass":280.06301}
{"CAS":"17004-51-2","Substance Name":"Sapienic acid","IUPAC Name":"(6Z)-Hexadec-6-enoic acid","Molecular Formula":"C16H30O2","SMILES":"CCCCCCCCC\\C=C/CCCCC(O)=O","InChI":"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-","InChIKey":"NNNVXFKZMRGJPM-KHPPLWFESA-N","Average Mass":254.414,"Monoisotopic Mass":254.22458}
{"CAS":"25333-77-1","Substance Name":"Acetorphine","IUPAC Name":"7-[(2R)-2-Hydroxypentan-2-yl]-6-methoxy-17-methyl-5alpha,7alpha-4,5-epoxy-6,14-ethenomorphinan-3-yl acetate","Molecular Formula":"C27H35NO5","SMILES":"[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@@]11C[C@]([H])([C@](C)(O)CCC)[C@]2(OC)C=C1","InChI":"InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1","InChIKey":"LFYBMMHFJIAKFE-PMEKXCSPSA-N","Average Mass":453.579,"Monoisotopic Mass":453.25152}
{"CAS":"19437-20-8","Substance Name":"2-(1-Oxo-1-phenyl-2-propanyl)-1H-isoindole-1,3(2H)-dione","IUPAC Name":"2-(1-Oxo-1-phenylpropan-2-yl)-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C17H13NO3","SMILES":"CC(N1C(=O)C2=C(C=CC=C2)C1=O)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C17H13NO3/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17(18)21/h2-11H,1H3","InChIKey":"CKLKGWHINGNHOK-UHFFFAOYSA-N","Average Mass":279.295,"Monoisotopic Mass":279.08954}
{"CAS":"79-09-4","Substance Name":"Propionic acid","IUPAC Name":"Propanoic acid","Molecular Formula":"C3H6O2","SMILES":"CCC(O)=O","InChI":"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","InChIKey":"XBDQKXXYIPTUBI-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"NOCAS_1030463","Substance Name":"Chloropentamminecobalt chloride","Molecular Formula":"Cl3CoH15N5","SMILES":"N.N.N.N.N.Cl[Co](Cl)Cl","InChI":"InChI=1S/3ClH.Co.5H3N/h3*1H;;5*1H3/q;;;+3;;;;;/p-3","InChIKey":"NSYALVBBDKTCLE-UHFFFAOYSA-K","Average Mass":250.44,"Monoisotopic Mass":248.9725}
{"CAS":"40817-08-1","Substance Name":"[1,1'-Biphenyl]-4-carbonitrile, 4'-pentyl-","IUPAC Name":"4'-Pentyl[1,1'-biphenyl]-4-carbonitrile","Molecular Formula":"C18H19N","SMILES":"CCCCCC1=CC=C(C=C1)C1=CC=C(C=C1)C#N","InChI":"InChI=1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3","InChIKey":"HHPCNRKYVYWYAU-UHFFFAOYSA-N","Average Mass":249.357,"Monoisotopic Mass":249.15175}
{"CAS":"NOCAS_1030512","Substance Name":"Uranium pentaiodide","Molecular Formula":"I5U","SMILES":"[I-].[I-].[I-].[I-].[I-].[U+5]","InChI":"InChI=1S/5HI.U/h5*1H;/q;;;;;+5/p-5","InChIKey":"YZIHJWUDSPGDRT-UHFFFAOYSA-I","Average Mass":872.55126,"Monoisotopic Mass":872.57314}
{"CAS":"1918-02-1","Substance Name":"Picloram","IUPAC Name":"4-Amino-3,5,6-trichloropyridine-2-carboxylic acid","Molecular Formula":"C6H3Cl3N2O2","SMILES":"NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl","InChI":"InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)","InChIKey":"NQQVFXUMIDALNH-UHFFFAOYSA-N","Average Mass":241.45,"Monoisotopic Mass":239.92601}
{"CAS":"12054-17-0","Substance Name":"Magnesium, compd. with copper (1:2)"}
{"CAS":"25284-83-7","Substance Name":"Methanetellurol(7CI,8CI,9CI)","IUPAC Name":"Methanetellurol","Molecular Formula":"CH4Te","SMILES":"C[TeH]","InChI":"InChI=1S/CH4Te/c1-2/h2H,1H3","InChIKey":"JNLXBRURJAYDTD-UHFFFAOYSA-N","Average Mass":143.64,"Monoisotopic Mass":145.93752}
{"CAS":"506-64-9","Substance Name":"Silver cyanide","IUPAC Name":"Silver(1+) cyanide","Molecular Formula":"CAgN","SMILES":"[Ag+].[C-]#N","InChI":"InChI=1S/CN.Ag/c1-2;/q-1;+1","InChIKey":"LFAGQMCIGQNPJG-UHFFFAOYSA-N","Average Mass":133.886,"Monoisotopic Mass":132.90816}
{"CAS":"1916-59-2","Substance Name":"3-Aminophenoxazone","IUPAC Name":"2-Amino-3H-phenoxazin-3-one","Molecular Formula":"C12H8N2O2","SMILES":"NC1=CC2=NC3=CC=CC=C3OC2=CC1=O","InChI":"InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2","InChIKey":"RDJXPXHQENRCNG-UHFFFAOYSA-N","Average Mass":212.208,"Monoisotopic Mass":212.05858}
{"CAS":"208987-48-8","Substance Name":"1-Butyl-3-(1-naphthoyl) indole","IUPAC Name":"(1-Butyl-1H-indol-3-yl)(naphthalen-1-yl)methanone","Molecular Formula":"C23H21NO","SMILES":"CCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3","InChIKey":"VCHHHSMPMLNVGS-UHFFFAOYSA-N","Average Mass":327.427,"Monoisotopic Mass":327.16231}
{"CAS":"1393-25-5","Substance Name":"Secretin"}
{"CAS":"90-64-2","Substance Name":"Mandelic acid","IUPAC Name":"Hydroxy(phenyl)acetic acid","Molecular Formula":"C8H8O3","SMILES":"OC(C(O)=O)C1=CC=CC=C1","InChI":"InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)","InChIKey":"IWYDHOAUDWTVEP-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"29204-02-2","Substance Name":"Gadoleic acid","Molecular Formula":"C20H38O2","SMILES":"CCCCCCCCCC\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-","InChIKey":"LQJBNNIYVWPHFW-QXMHVHEDSA-N","Average Mass":310.522,"Monoisotopic Mass":310.28718}
{"CAS":"950725-03-8","Substance Name":"LP 12","IUPAC Name":"6-[4-([1,1'-Biphenyl]-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide","Molecular Formula":"C32H39N3O","SMILES":"O=C(CCCCCN1CCN(CC1)C1=C(C=CC=C1)C1=CC=CC=C1)NC1CCCC2=CC=CC=C12","InChI":"InChI=1/C32H39N3O/c36-32(33-30-18-11-15-26-14-6-7-16-28(26)30)20-5-2-10-21-34-22-24-35(25-23-34)31-19-9-8-17-29(31)27-12-3-1-4-13-27/h1,3-4,6-9,12-14,16-17,19,30H,2,5,10-11,15,18,20-25H2,(H,33,36)","InChIKey":"NMZIDFFHGCRAJV-UHFFFAOYSA-N","Average Mass":481.684,"Monoisotopic Mass":481.30931}
{"CAS":"1782149-73-8","Substance Name":"2-(Methylamino)-2-[2-(trifluoromethyl)phenyl]cyclohexanone","Molecular Formula":"C14H16F3NO","SMILES":"CNC1(CCCCC1=O)C1=CC=CC=C1C(F)(F)F","InChI":"InChI=1/C14H16F3NO/c1-18-13(9-5-4-8-12(13)19)10-6-2-3-7-11(10)14(15,16)17/h2-3,6-7,18H,4-5,8-9H2,1H3","InChIKey":"LETHPPJNGNSLDJ-UHFFFAOYNA-N","Average Mass":271.283,"Monoisotopic Mass":271.1184}
{"CAS":"947-04-6","Substance Name":"Azacyclotridecan-2-one","IUPAC Name":"1-Azacyclotridecan-2-one","Molecular Formula":"C12H23NO","SMILES":"O=C1CCCCCCCCCCCN1","InChI":"InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)","InChIKey":"JHWNWJKBPDFINM-UHFFFAOYSA-N","Average Mass":197.322,"Monoisotopic Mass":197.17796}
{"CAS":"2564-86-5","Substance Name":"Carboxy","IUPAC Name":"Hydroxycarbonyl","Molecular Formula":"CHO2","SMILES":"O[C]=O","InChI":"InChI=1S/CHO2/c2-1-3/h(H,2,3)","InChIKey":"ORTFAQDWJHRMNX-UHFFFAOYSA-N","Average Mass":45.017,"Monoisotopic Mass":44.99765}
{"CAS":"676-97-1","Substance Name":"Methylphosphonic acid dichloride","IUPAC Name":"Methylphosphonic dichloride","Molecular Formula":"CH3Cl2OP","SMILES":"CP(Cl)(Cl)=O","InChI":"InChI=1S/CH3Cl2OP/c1-5(2,3)4/h1H3","InChIKey":"SCLFRABIDYGTAZ-UHFFFAOYSA-N","Average Mass":132.91,"Monoisotopic Mass":131.92986}
{"CAS":"23057-54-7","Substance Name":"(2E)-1-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-[4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one","Molecular Formula":"C30H36O4","SMILES":"CC(C)=CCC1=CC(\\C=C\\C(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)=CC(CC=C(C)C)=C1O","InChI":"InChI=1S/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3/b15-10+","InChIKey":"YAPAFDNQABLIIN-XNTDXEJSSA-N","Average Mass":460.614,"Monoisotopic Mass":460.26136}
{"CAS":"4356-52-9","Substance Name":"1-S-[2-(1H-Indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose","IUPAC Name":"1-S-[2-(1H-Indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose","Molecular Formula":"C16H20N2O9S2","SMILES":"[H][C@]1(CO)O[C@@]([H])(SC(CC2=CNC3=CC=CC=C23)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O","InChI":"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1","InChIKey":"DNDNWOWHUWNBCK-JZYAIQKZSA-N","Average Mass":448.46,"Monoisotopic Mass":448.06102}
{"CAS":"77181-69-2","Substance Name":"Bravavir","IUPAC Name":"1-alpha-D-Arabinofuranosyl-5-[(Z)-2-bromoethenyl]pyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C11H13BrN2O6","SMILES":"OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)N1C=C(\\C=C/Br)C(=O)NC1=O","InChI":"InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1-/t6-,7-,8+,10+/m1/s1","InChIKey":"GCQYYIHYQMVWLT-YNYOGKQOSA-N","Average Mass":349.137,"Monoisotopic Mass":347.9957}
{"CAS":"34633-34-6","Substance Name":"Bifluranol","IUPAC Name":"4,4'-[(2S,3R)-Pentane-2,3-diyl]bis(2-fluorophenol)","Molecular Formula":"C17H18F2O2","SMILES":"CC[C@H]([C@H](C)C1=CC(F)=C(O)C=C1)C1=CC(F)=C(O)C=C1","InChI":"InChI=1/C17H18F2O2/c1-3-13(12-5-7-17(21)15(19)9-12)10(2)11-4-6-16(20)14(18)8-11/h4-10,13,20-21H,3H2,1-2H3/t10-,13-/s2","InChIKey":"RDVXUHOSYIBGBT-RLQDDWLSNA-N","Average Mass":292.326,"Monoisotopic Mass":292.12749}
{"CAS":"58821-95-7","Substance Name":"Tinyatoxin","IUPAC Name":"[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-Benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl \n(4-hydroxyphenyl)acetate","Molecular Formula":"C36H38O8","SMILES":"[H][C@]12O[C@]3(CC4=CC=CC=C4)O[C@]1(C[C@@H](C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)CC(COC(=O)CC3=CC=C(O)C=C3)=C[C@@]21[H])C(C)=C","InChI":"InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35-,36-/m1/s1","InChIKey":"WWZMXEIBZCEIFB-ACAXUWNGSA-N","Average Mass":598.692,"Monoisotopic Mass":598.25667}
{"CAS":"16469-21-9","Substance Name":"Lutetium(III) hydroxide","IUPAC Name":"Lutetium trihydroxide","Molecular Formula":"H3LuO3","SMILES":"O[Lu](O)O","InChI":"InChI=1S/Lu.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"QVVDHJQBGNVGEB-UHFFFAOYSA-K","Average Mass":225.988,"Monoisotopic Mass":225.949}
{"CAS":"141204-94-6","Substance Name":"Artemether/lumefantrine","IUPAC Name":"2-(Dibutylamino)-1-{(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}ethan-1-ol--(5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzo\ndioxepine (1/1)","Molecular Formula":"C46H58Cl3NO6","SMILES":"[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4.CCCCN(CCCC)CC(O)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1\\C2=C\\C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C30H32Cl3NO.C16H26O5/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28;1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3;9-14H,5-8H2,1-4H3/b25-15-;/t;9-,10-,11+,12+,13+,14-,15-,16-/m.1/s1","InChIKey":"ZVAQGQOEHFIYMQ-UGOKYLLISA-N","Average Mass":827.32,"Monoisotopic Mass":825.33297}
{"CAS":"2398-81-4","Substance Name":"Nicotinic acid 1-oxide","IUPAC Name":"1-Oxo-1lambda~5~-pyridine-3-carboxylic acid","Molecular Formula":"C6H5NO3","SMILES":"OC(=O)C1=C[N+]([O-])=CC=C1","InChI":"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)","InChIKey":"FJCFFCXMEXZEIM-UHFFFAOYSA-N","Average Mass":139.11,"Monoisotopic Mass":139.02694}
{"CAS":"50935-04-1","Substance Name":"Carubicin","Molecular Formula":"C26H27NO10","SMILES":"[H][C@@]1(C[C@H](N)[C@H](O)[C@H](C)O1)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=C(C=CC=C3O)C(=O)C1=C2O)C(C)=O","InChI":"InChI=1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/s2","InChIKey":"XREUEWVEMYWFFA-GHFGCAQONA-N","Average Mass":513.499,"Monoisotopic Mass":513.1635}
{"CAS":"1209-98-9","Substance Name":"N-Ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine","IUPAC Name":"N-Ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine","Molecular Formula":"C15H21N","SMILES":"CCNC1C2CCC(C2)C1C1=CC=CC=C1","InChI":"InChI=1/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3","InChIKey":"IKFBPFGUINLYQI-UHFFFAOYSA-N","Average Mass":215.34,"Monoisotopic Mass":215.1674}
{"CAS":"NOCAS_1336806","Substance Name":"Graphyne"}
{"CAS":"112-92-5","Substance Name":"1-Octadecanol","IUPAC Name":"Octadecan-1-ol","Molecular Formula":"C18H38O","SMILES":"CCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3","InChIKey":"GLDOVTGHNKAZLK-UHFFFAOYSA-N","Average Mass":270.501,"Monoisotopic Mass":270.29227}
{"CAS":"1000120-98-8","Substance Name":"Mipomersen","Molecular Formula":"C230H305N67O122P19S19","SMILES":"COCCO[C@@H]1[C@H](O)[C@@H](COP([S-])(=O)O[C@@H]2[C@@H](COP([S-])(=O)O[C@@H]3[C@@H](COP([S-])(=O)O[C@@H]4[C@@H](COP([S-])(=O)O[C@@H]5[C@@H](COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([S-])(=O)O[C@@H]6[C@@H](COP([S-])(=O)O[C@@H]7[C@@H](COP([S-])(=O)O[C@@H]8[C@@H](COP([S-])(=O)O[C@@H]9[C@@H](COP([S-])(=O)O[C@@H]%10[C@@H](CO)O[C@H]([C@@H]%10OCCOC)N%10C=NC%11=C%10N=C(N)NC%11=O)O[C@H]([C@@H]9OCCOC)N9C=C(C)C(N)=NC9=O)O[C@H]([C@@H]8OCCOC)N8C=C(C)C(N)=NC8=O)O[C@H]([C@@H]7OCCOC)N7C=C(C)C(=O)NC7=O)O[C@H]([C@@H]6OCCOC)N6C=C(C)C(N)=NC6=O)N6C=NC7=C6N=CN=C7N)N6C=NC7=C6N=C(N)NC7=O)N6C=C(C)C(=O)NC6=O)N6C=C(C)C(N)=NC6=O)N6C=C(C)C(=O)NC6=O)N6C=NC7=C6N=C(N)NC7=O)N6C=C(C)C(N)=NC6=O)N6C=C(C)C(=O)NC6=O)N6C=C(C)C(=O)NC6=O)N6C=C(C)C(N)=NC6=O)O[C@H]([C@@H]5OCCOC)N5C=NC6=C5N=C(N)NC6=O)O[C@H]([C@@H]4OCCOC)N4C=C(C)C(N)=NC4=O)O[C@H]([C@@H]3OCCOC)N3C=NC4=C3N=CN=C4N)O[C@H]([C@@H]2OCCOC)N2C=C(C)C(N)=NC2=O)O[C@H]1N1C=C(C)C(N)=NC1=O","InChI":"InChI=1S/C230H324N67O122P19S19/c1-97-55-278(217(309)256-177(97)231)141-45-111(122(381-141)70-362-422(325,441)404-116-50-146(283-66-108(12)196(302)275-228(283)320)387-128(116)76-368-427(330,446)410-120-54-150(294-93-253-154-191(294)266-214(243)270-200(154)306)390-130(120)78-370-428(331,447)408-118-52-148(292-91-250-151-186(240)246-89-248-188(151)292)388-131(118)79-371-430(333,449)412-159-134(394-204(169(159)354-37-27-344-17)286-59-101(5)181(235)260-221(286)313)83-375-435(338,454)417-164-138(398-209(174(164)359-42-32-349-22)291-68-110(14)198(304)277-230(291)322)87-377-434(337,453)415-162-136(396-207(172(162)357-40-30-347-20)289-62-104(8)184(238)263-224(289)316)85-376-433(336,452)414-161-133(393-206(171(161)356-39-29-346-19)288-61-103(7)183(237)262-223(288)315)82-374-432(335,451)411-158-121(69-298)391-211(168(158)353-36-26-343-16)296-95-254-155-192(296)267-215(244)271-201(155)307)401-420(323,439)365-74-127-117(51-147(386-127)284-67-109(13)197(303)276-229(284)321)406-425(328,444)369-77-129-119(53-149(389-129)293-92-252-153-190(293)265-213(242)269-199(153)305)409-426(329,445)367-71-123-112(46-142(382-123)279-56-98(2)178(232)257-218(279)310)402-421(324,440)364-73-125-115(49-145(384-125)282-65-107(11)195(301)274-227(282)319)405-424(327,443)366-75-126-114(48-144(385-126)281-64-106(10)194(300)273-226(281)318)403-423(326,442)363-72-124-113(47-143(383-124)280-57-99(3)179(233)258-219(280)311)407-429(332,448)373-81-139-166(176(361-44-34-351-24)212(400-139)297-96-255-156-193(297)268-216(245)272-202(156)308)419-438(341,457)379-86-137-163(173(358-41-31-348-21)208(397-137)290-63-105(9)185(239)264-225(290)317)416-436(339,455)380-88-140-165(175(360-43-33-350-23)210(399-140)295-94-251-152-187(241)247-90-249-189(152)295)418-437(340,456)378-84-135-160(170(355-38-28-345-18)205(395-135)287-60-102(6)182(236)261-222(287)314)413-431(334,450)372-80-132-157(299)167(352-35-25-342-15)203(392-132)285-58-100(4)180(234)259-220(285)312/h55-68,89-96,111-150,157-176,203-212,298-299H,25-54,69-88H2,1-24H3,(H,323,439)(H,324,440)(H,325,441)(H,326,442)(H,327,443)(H,328,444)(H,329,445)(H,330,446)(H,331,447)(H,332,448)(H,333,449)(H,334,450)(H,335,451)(H,336,452)(H,337,453)(H,338,454)(H,339,455)(H,340,456)(H,341,457)(H2,231,256,309)(H2,232,257,310)(H2,233,258,311)(H2,234,259,312)(H2,235,260,313)(H2,236,261,314)(H2,237,262,315)(H2,238,263,316)(H2,239,264,317)(H2,240,246,248)(H2,241,247,249)(H,273,300,318)(H,274,301,319)(H,275,302,320)(H,276,303,321)(H,277,304,322)(H3,242,265,269,305)(H3,243,266,270,306)(H3,244,267,271,307)(H3,245,268,272,308)/p-19/t111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,203+,204+,205+,206+,207+,208+,209+,210+,211+,212+,420?,421?,422?,423?,424?,425?,426?,427?,428?,429?,430?,431?,432?,433?,434?,435?,436?,437?,438?/m0/s1","InChIKey":"XLTMQWVJFPYGMC-QVKFEXRMSA-A","Average Mass":7157.97,"Monoisotopic Mass":7152.95343}
{"CAS":"NOCAS_1027016","Substance Name":"Thallium(3+) trihydroxide","Molecular Formula":"H6O3Tl","SMILES":"[OH-].[OH-].[OH-].[TlH3+3]","InChI":"InChI=1S/3H2O.Tl.3H/h3*1H2;;;;/q;;;+3;;;/p-3","InChIKey":"AVUPKYWHMKVGQU-UHFFFAOYSA-K","Average Mass":258.43,"Monoisotopic Mass":259.00612}
{"CAS":"66-25-1","Substance Name":"Hexanal","IUPAC Name":"Hexanal","Molecular Formula":"C6H12O","SMILES":"CCCCCC=O","InChI":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3","InChIKey":"JARKCYVAAOWBJS-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"8050-09-7","Substance Name":"Rosin"}
{"CAS":"13765-03-2","Substance Name":"Lithium iodate (LiIO3)","IUPAC Name":"Lithium iodate","Molecular Formula":"ILiO3","SMILES":"[Li+].[O-][I](=O)=O","InChI":"InChI=1S/HIO3.Li/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1","InChIKey":"FZAXZVHFYFGNBX-UHFFFAOYSA-M","Average Mass":181.84,"Monoisotopic Mass":181.90522}
{"CAS":"1291779-76-4","Substance Name":"(1R,3S)-N-[4-(1,3-Benzoxazol-2-yl)phenyl]-N-methyl-3-(propionylamino)cyclopentanecarboxamide","Molecular Formula":"C23H25N3O3","SMILES":"CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1","InChI":"InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1","InChIKey":"YNFDIGJKJPNFFD-SJORKVTESA-N","Average Mass":391.471,"Monoisotopic Mass":391.18959}
{"CAS":"514-45-4","Substance Name":"Parkeol","IUPAC Name":"Lanosta-9(11),24-dien-3beta-ol","Molecular Formula":"C30H50O","SMILES":"C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C","InChI":"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1","InChIKey":"MLVSYGCURCOSKP-FXCPCPCLSA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"30562-34-6","Substance Name":"Geldanamycin","IUPAC Name":"(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate","Molecular Formula":"C29H40N2O9","SMILES":"CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\\C(C)=C\\C=C/[C@H](OC)[C@@H](OC(N)=O)\\C(C)=C\\[C@H](C)[C@H]1O)C2=O","InChI":"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1","InChIKey":"QTQAWLPCGQOSGP-KSRBKZBZSA-N","Average Mass":560.644,"Monoisotopic Mass":560.27338}
{"CAS":"103-84-4","Substance Name":"N-Acetylaminobenzene","IUPAC Name":"N-Phenylacetamide","Molecular Formula":"C8H9NO","SMILES":"CC(=O)NC1=CC=CC=C1","InChI":"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)","InChIKey":"FZERHIULMFGESH-UHFFFAOYSA-N","Average Mass":135.166,"Monoisotopic Mass":135.06841}
{"CAS":"74078-05-0","Substance Name":"Technetium(IV) tetrabromide"}
{"CAS":"690-39-1","Substance Name":"1,1,1,3,3,3-Hexafluoropropane","IUPAC Name":"1,1,1,3,3,3-Hexafluoropropane","Molecular Formula":"C3H2F6","SMILES":"FC(F)(F)CC(F)(F)F","InChI":"InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2","InChIKey":"NSGXIBWMJZWTPY-UHFFFAOYSA-N","Average Mass":152.039,"Monoisotopic Mass":152.00607}
{"CAS":"1998197-39-9","Substance Name":"6-Methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole","Molecular Formula":"C21H18N2O2S","SMILES":"CC1=CC2=C(C=C1)C(C(C[N+]([O-])=O)C1=CC=CS1)=C(N2)C1=CC=CC=C1","InChI":"InChI=1/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3","InChIKey":"RJSPNRDBWHHFMH-UHFFFAOYNA-N","Average Mass":362.45,"Monoisotopic Mass":362.1089}
{"CAS":"29658-26-2","Substance Name":"Bis(4-fluorophenyl) ketone-hydroquinone copolymer"}
{"CAS":"694-56-4","Substance Name":"1-Methylpyridin-1-ium","IUPAC Name":"1-Methylpyridin-1-ium","Molecular Formula":"C6H8N","SMILES":"C[N+]1=CC=CC=C1","InChI":"InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1","InChIKey":"PQBAWAQIRZIWIV-UHFFFAOYSA-N","Average Mass":94.136,"Monoisotopic Mass":94.06513}
{"CAS":"13821-08-4","Substance Name":"Calcium ferrocyanide","IUPAC Name":"Dicalcium hexakis(cyanido-kappaC)ferrate(4-)","Molecular Formula":"C6Ca2FeN6","SMILES":"[Ca++].[Ca++].[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N","InChI":"InChI=1S/6CN.2Ca.Fe/c6*1-2;;;/q6*-1;3*+2","InChIKey":"BAZQCHGUTMBXBU-UHFFFAOYSA-N","Average Mass":292.109,"Monoisotopic Mass":291.87856}
{"CAS":"14215-28-2","Substance Name":"Zinc azide","Molecular Formula":"N6Zn","SMILES":"[N-]=[N+]=N[Zn]N=[N+]=[N-]","InChI":"InChI=1S/2N3.Zn/c2*1-3-2;/q2*-1;+2","InChIKey":"QFDUTPNKBRXHTC-UHFFFAOYSA-N","Average Mass":149.42,"Monoisotopic Mass":147.94759}
{"CAS":"12060-08-1","Substance Name":"Scandium oxide","IUPAC Name":"mu-Oxido[bis(oxido)]discandium","Molecular Formula":"O3Sc2","SMILES":"O=[Sc]O[Sc]=O","InChI":"InChI=1S/3O.2Sc","InChIKey":"HYXGAEYDKFCVMU-UHFFFAOYSA-N","Average Mass":137.909,"Monoisotopic Mass":137.89656}
{"CAS":"100-88-9","Substance Name":"Cyclamic acid","IUPAC Name":"Cyclohexylsulfamic acid","Molecular Formula":"C6H13NO3S","SMILES":"OS(=O)(=O)NC1CCCCC1","InChI":"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)","InChIKey":"HCAJEUSONLESMK-UHFFFAOYSA-N","Average Mass":179.23,"Monoisotopic Mass":179.06161}
{"CAS":"175219-34-8","Substance Name":"(16alpha,17beta)-16,17-Dihydroxyestra-1,3,5(10)-trien-3-yl sulfamate","Molecular Formula":"C18H25NO5S","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(N)(=O)=O)=C4)[C@@H]1C[C@@H](O)[C@@H]2O","InChI":"InChI=1S/C18H25NO5S/c1-18-7-6-13-12-5-3-11(24-25(19,22)23)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3,(H2,19,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1","InChIKey":"VGHIBOFCBWMZNZ-ZXXIGWHRSA-N","Average Mass":367.46,"Monoisotopic Mass":367.14534}
{"CAS":"34510-09-3","Substance Name":"Cyclooctatriene, ion(2-)"}
{"CAS":"24353-88-6","Substance Name":"Lorbamate","IUPAC Name":"2-[(Carbamoyloxy)methyl]-2-methylpentyl cyclopropylcarbamate (non-preferred name)","Molecular Formula":"C12H22N2O4","SMILES":"CCCC(C)(COC(N)=O)COC(=O)NC1CC1","InChI":"InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)","InChIKey":"PTEUWWFEEPASRM-UHFFFAOYSA-N","Average Mass":258.318,"Monoisotopic Mass":258.15796}
{"CAS":"77360-52-2","Substance Name":"Cefatiolene","Molecular Formula":"C20H18N8O8S3","SMILES":"[H][C@]12SCC(\\C=C\\SC3=NNC(=O)C(=O)N3CC=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\C1=CSC(N)=N1)C(O)=O","InChI":"InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1","InChIKey":"WJXAHFZIHLTPFR-JLRJEBFFSA-N","Average Mass":594.59,"Monoisotopic Mass":594.04097}
{"CAS":"1310426-33-5","Substance Name":"(7S)-4,7-Dihydro-N-methyl-5H-thieno[2,3-c]pyran-7-methanamine","Molecular Formula":"C10H15NS","SMILES":"CNC[C@@H]1CCCC2=C1SC=C2","InChI":"InChI=1S/C10H15NS/c1-11-7-9-4-2-3-8-5-6-12-10(8)9/h5-6,9,11H,2-4,7H2,1H3/t9-/m0/s1","InChIKey":"QFMGONGWMDRQGW-VIFPVBQESA-N","Average Mass":181.3,"Monoisotopic Mass":181.09252}
{"CAS":"17627-78-0","Substance Name":"4-Methoxy-8,9-dimethyl-6,7,8,9-tetrahydro-2H-[1,3]dioxolo[4,5-h]isoquinoline","IUPAC Name":"(9S)-4-Methoxy-8,9-dimethyl-6,7,8,9-tetrahydro-2H-[1,3]dioxolo[4,5-h]isoquinoline","Molecular Formula":"C13H17NO3","SMILES":"[H][C@@]1(C)N(C)CCC2=CC(OC)=C3OCOC3=C12","InChI":"InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1","InChIKey":"PNFBXEKHLUDPIM-QMMMGPOBSA-N","Average Mass":235.283,"Monoisotopic Mass":235.12084}
{"CAS":"229614-55-5","Substance Name":"Peramivir","IUPAC Name":"(1S,2S,3S,4R)-3-[(1S)-1-Acetamido-2-ethylbutyl]-4-[(diaminomethylidene)amino]-2-hydroxycyclopentane-1-carboxylic acid","Molecular Formula":"C15H28N4O4","SMILES":"CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1N=C(N)N)C(O)=O","InChI":"InChI=1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/s2","InChIKey":"XRQDFNLINLXZLB-CKIKVBCHSA-N","Average Mass":328.413,"Monoisotopic Mass":328.21105}
{"CAS":"94-26-8","Substance Name":"Butylparaben","IUPAC Name":"Butyl 4-hydroxybenzoate","Molecular Formula":"C11H14O3","SMILES":"CCCCOC(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","InChIKey":"QFOHBWFCKVYLES-UHFFFAOYSA-N","Average Mass":194.23,"Monoisotopic Mass":194.09429}
{"CAS":"14475-63-9","Substance Name":"Zirconium hydroxide (Zr(OH)4), (T-4)-","IUPAC Name":"Zirconium(4+) tetrahydroxide","Molecular Formula":"H4O4Zr","SMILES":"[OH-].[OH-].[OH-].[OH-].[Zr+4]","InChI":"InChI=1S/4H2O.Zr/h4*1H2;/q;;;;+4/p-4","InChIKey":"HAIMOVORXAUUQK-UHFFFAOYSA-J","Average Mass":159.252,"Monoisotopic Mass":157.91566}
{"CAS":"12036-43-0","Substance Name":"Titanium zinc oxide (TiZnO3)"}
{"CAS":"5696-15-1","Substance Name":"Butoxamine hydrochloride","IUPAC Name":"N-tert-Butyl-1-(2,5-dimethoxyphenyl)-1-hydroxypropan-2-aminium chloride","Molecular Formula":"C15H26ClNO3","SMILES":"[Cl-].COC1=CC=C(OC)C(=C1)C(O)C(C)[NH2+]C(C)(C)C","InChI":"InChI=1S/C15H25NO3.ClH/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6;/h7-10,14,16-17H,1-6H3;1H","InChIKey":"URPAECSKKQLCII-UHFFFAOYSA-N","Average Mass":303.83,"Monoisotopic Mass":303.16012}
{"CAS":"150994-59-5","Substance Name":"2-Amino-6-oxo-2,4-hexadienoic acid","IUPAC Name":"2-Amino-6-oxohexa-2,4-dienoic acid","Molecular Formula":"C6H7NO3","SMILES":"NC(=CC=CC=O)C(O)=O","InChI":"InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)","InChIKey":"QCGTZPZKJPTAEP-UHFFFAOYSA-N","Average Mass":141.126,"Monoisotopic Mass":141.04259}
{"CAS":"152721-37-4","Substance Name":"2-Nitro-N-(2,2,3,3,3-pentafluoropropyl)-1H-imidazole-1-acetamide","IUPAC Name":"2-(2-Nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide","Molecular Formula":"C8H7F5N4O3","SMILES":"[O-][N+](=O)C1=NC=CN1CC(=O)NCC(F)(F)C(F)(F)F","InChI":"InChI=1S/C8H7F5N4O3/c9-7(10,8(11,12)13)4-15-5(18)3-16-2-1-14-6(16)17(19)20/h1-2H,3-4H2,(H,15,18)","InChIKey":"JGGDSDPOPRWSCX-UHFFFAOYSA-N","Average Mass":302.161,"Monoisotopic Mass":302.04383}
{"CAS":"522-17-8","Substance Name":"Deguelin","IUPAC Name":"(7aS,13aS)-9,10-Dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-[1]benzopyrano[3,4-b]pyrano[2,3-h][1]benzopyran-7(7aH)-one","Molecular Formula":"C23H22O6","SMILES":"COC1=C(OC)C=C2[C@H]3[C@@H](COC2=C1)OC1=C(C=CC2=C1C=CC(C)(C)O2)C3=O","InChI":"InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1","InChIKey":"ORDAZKGHSNRHTD-UXHICEINSA-N","Average Mass":394.423,"Monoisotopic Mass":394.14164}
{"CAS":"106-96-7","Substance Name":"Propargyl bromide","IUPAC Name":"3-Bromoprop-1-yne","Molecular Formula":"C3H3Br","SMILES":"BrCC#C","InChI":"InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2","InChIKey":"YORCIIVHUBAYBQ-UHFFFAOYSA-N","Average Mass":118.961,"Monoisotopic Mass":117.94181}
{"CAS":"26849-57-0","Substance Name":"Triclonide","IUPAC Name":"(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,5-Dichloro-6b-(chloroacetyl)-12-fluoro-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-\n2-one","Molecular Formula":"C24H28Cl3FO4","SMILES":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@@]2(O1)C(=O)CCl","InChI":"InChI=1S/C24H28Cl3FO4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,27)17(26)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1","InChIKey":"VSVSLEMVVAYTQW-VSXGLTOVSA-N","Average Mass":505.83,"Monoisotopic Mass":504.10372}
{"CAS":"155203-05-7","Substance Name":"18,19-Dehydrobuprenorphine","Molecular Formula":"C29H39NO4","SMILES":"[H][C@@]1(C[C@@]23C=C[C@]1(OC)[C@@H]1OC4=C(O)C=CC5=C4[C@]21CCN(CC1CC1)[C@@H]3C5)[C@](C)(O)C(C)(C)C","InChI":"InChI=1S/C29H39NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-11,17,20-21,24,31-32H,6-7,12-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1","InChIKey":"XXEUUFWMPBSHCE-IHFGGWKQSA-N","Average Mass":465.634,"Monoisotopic Mass":465.28791}
{"CAS":"3616-04-4","Substance Name":"N,N,N-Trimethyl-2-(phosphonooxy)ethan-1-aminium","IUPAC Name":"N,N,N-Trimethyl-2-(phosphonooxy)ethan-1-aminium","Molecular Formula":"C5H15NO4P","SMILES":"C[N+](C)(C)CCOP(O)(O)=O","InChI":"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","InChIKey":"YHHSONZFOIEMCP-UHFFFAOYSA-O","Average Mass":184.151,"Monoisotopic Mass":184.07332}
{"CAS":"6253-56-1","Substance Name":"Xanthosine 5′-triphosphate","IUPAC Name":"9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribofuranosyl]-9H-purine-2,6-diol","Molecular Formula":"C10H15N4O15P3","SMILES":"O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C(O)N=C2O","InChI":"InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1","InChIKey":"CAEFEWVYEZABLA-UUOKFMHZSA-N","Average Mass":524.164,"Monoisotopic Mass":523.97468}
{"CAS":"17952-75-9","Substance Name":"1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-ol","Molecular Formula":"C12H14N2O","SMILES":"CC1NCCC2=C1NC1=C2C=CC(O)=C1","InChI":"InChI=1/C12H14N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6-7,13-15H,4-5H2,1H3","InChIKey":"AZTMWIPCEFFOJD-UHFFFAOYNA-N","Average Mass":202.257,"Monoisotopic Mass":202.11061}
{"CAS":"65410-38-0","Substance Name":"Traumatin","IUPAC Name":"(10E)-12-Oxododec-10-enoic acid","Molecular Formula":"C12H20O3","SMILES":"[H]C(=O)\\C=C\\CCCCCCCCC(O)=O","InChI":"InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+","InChIKey":"INMKWUNQKOWGEZ-VQHVLOKHSA-N","Average Mass":212.289,"Monoisotopic Mass":212.14124}
{"CAS":"1852-53-5","Substance Name":"3alpha,17beta-Androstanediol","IUPAC Name":"5alpha-Androstane-3alpha,17beta-diol","Molecular Formula":"C19H32O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"CBMYJHIOYJEBSB-KHOSGYARSA-N","Average Mass":292.463,"Monoisotopic Mass":292.24023}
{"CAS":"7789-21-1","Substance Name":"Fluorosulfonic acid","IUPAC Name":"Sulfurofluoridic acid","Molecular Formula":"FHO3S","SMILES":"OS(F)(=O)=O","InChI":"InChI=1S/FHO3S/c1-5(2,3)4/h(H,2,3,4)","InChIKey":"UQSQSQZYBQSBJZ-UHFFFAOYSA-N","Average Mass":100.06,"Monoisotopic Mass":99.96304}
{"CAS":"90566-53-3","Substance Name":"Fluticasone","IUPAC Name":"S-(Fluoromethyl) 6alpha,9-difluoro-11beta,17alpha-dihydroxy-16alpha-methyl-3-oxoandrosta-1,4-diene-17beta-carbothioate","Molecular Formula":"C22H27F3O4S","SMILES":"[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1","InChIKey":"MGNNYOODZCAHBA-GQKYHHCASA-N","Average Mass":444.51,"Monoisotopic Mass":444.15821}
{"CAS":"156294-36-9","Substance Name":"Larotaxel","IUPAC Name":"(8xi)-4,10beta-Bis(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-9-oxo-4alpha,5beta-5,20-epoxy-7,19-cyclotax-11-en-2alpha-yl benzoate","Molecular Formula":"C45H53NO14","SMILES":"[H][C@@]12CC3CC33C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28?,29-,30+,32-,33+,34+,35-,37-,43?,44-,45+/m0/s1","InChIKey":"DXOJIXGRFSHVKA-PJLOCFBOSA-N","Average Mass":831.912,"Monoisotopic Mass":831.3466}
{"CAS":"113-15-5","Substance Name":"Ergotamine","IUPAC Name":"5'alpha-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman","Molecular Formula":"C33H35N5O5","SMILES":"CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O","InChI":"InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1","InChIKey":"XCGSFFUVFURLIX-VFGNJEKYSA-N","Average Mass":581.673,"Monoisotopic Mass":581.26382}
{"CAS":"95-13-6","Substance Name":"1H-Indene","IUPAC Name":"1H-Indene","Molecular Formula":"C9H8","SMILES":"C1C=CC2=CC=CC=C12","InChI":"InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2","InChIKey":"YBYIRNPNPLQARY-UHFFFAOYSA-N","Average Mass":116.163,"Monoisotopic Mass":116.0626}
{"CAS":"9045-28-7","Substance Name":"2-O-Acetyl-4-O-methylhexopyranosyl-(1->4)-[4-O-methylhexopyranosyl-(1->6)]hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol","IUPAC Name":"2-O-Acetyl-4-O-methylhexopyranosyl-(1->4)-[4-O-methylhexopyranosyl-(1->6)]hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol","Molecular Formula":"C29H50O21","SMILES":"COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OC(C)=O)OC1CO","InChI":"InChI=1S/C29H50O21/c1-9-15(34)16(35)24(13(7-32)44-9)49-28-20(39)18(37)25(50-29-26(45-10(2)33)21(40)23(42-4)12(6-31)47-29)14(48-28)8-43-27-19(38)17(36)22(41-3)11(5-30)46-27/h9,11-32,34-40H,5-8H2,1-4H3","InChIKey":"MKRNVBXERAPZOP-UHFFFAOYSA-N","Average Mass":734.698,"Monoisotopic Mass":734.28446}
{"CAS":"316173-57-6","Substance Name":"2-(2-Furanyl)-7-[3-(4-methoxyphenyl)propyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine","IUPAC Name":"2-(Furan-2-yl)-7-[3-(4-methoxyphenyl)propyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine","Molecular Formula":"C20H19N7O2","SMILES":"COC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C1","InChI":"InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)","InChIKey":"AEULVFLPCJOBCE-UHFFFAOYSA-N","Average Mass":389.419,"Monoisotopic Mass":389.16002}
{"CAS":"265-50-9","Substance Name":"3-Benzazocine","IUPAC Name":"3-Benzazocine","Molecular Formula":"C11H9N","SMILES":"C1=CC2=C(C=C1)/C=C\\N=C/C=C\\2","InChI":"InChI=1S/C11H9N/c1-2-5-11-7-9-12-8-3-6-10(11)4-1/h1-9H/b6-3-,8-3-,9-7-,10-6-,11-7-,12-8-,12-9-","InChIKey":"DMGLUDJTJZXMMG-SLVRTNKRSA-N","Average Mass":155.2,"Monoisotopic Mass":155.0735}
{"CAS":"1029227-48-2","Substance Name":"Coibamide A","IUPAC Name":"N-{(2S)-2-[(N,N-Dimethyl-L-valyl)oxy]-3-methylbutanoyl}-N,O-dimethyl-L-seryl-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-he\nptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-N,N~2~-dimethyl-L-leucinamide","Molecular Formula":"C65H110N10O16","SMILES":"[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](COC)N(C)C(=O)[C@]([H])([C@@H](C)OC(=O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC)N(C)C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C","InChI":"InChI=1S/C65H110N10O16/c1-26-40(10)52-56(77)66-41(11)57(78)70(17)47(31-36(2)3)55(76)67-46(33-44-27-29-45(89-25)30-28-44)58(79)69(16)42(12)64(85)90-43(13)53(62(83)72(19)50(35-88-24)61(82)74(52)21)75(22)59(80)48(32-37(4)5)71(18)60(81)49(34-87-23)73(20)63(84)54(39(8)9)91-65(86)51(38(6)7)68(14)15/h27-30,36-43,46-54H,26,31-35H2,1-25H3,(H,66,77)(H,67,76)/t40-,41-,42-,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1","InChIKey":"LVHKHLZPRPTQJG-BNLDXBMISA-N","Average Mass":1287.649,"Monoisotopic Mass":1286.81013}
{"CAS":"157-39-1","Substance Name":"Tetrahedrane","IUPAC Name":"Tricyclo[1.1.0.0~2,4~]butane","Molecular Formula":"C4H4","SMILES":"C12C3C1C23","InChI":"InChI=1S/C4H4/c1-2-3(1)4(1)2/h1-4H","InChIKey":"FJGIHZCEZAZPSP-UHFFFAOYSA-N","Average Mass":52.076,"Monoisotopic Mass":52.0313}
{"CAS":"16377-00-7","Substance Name":"Indospicine","IUPAC Name":"(2S)-2,7-Diamino-7-iminoheptanoic acid","Molecular Formula":"C7H15N3O2","SMILES":"N[C@@H](CCCCC(N)=N)C(O)=O","InChI":"InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1","InChIKey":"SILQDLDAWPQMEL-YFKPBYRVSA-N","Average Mass":173.216,"Monoisotopic Mass":173.11643}
{"CAS":"21102-94-3","Substance Name":"8-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-8-azaspiro[4.5]decane-7,9-dione","IUPAC Name":"8-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-8-azaspiro[4.5]decane-7,9-dione","Molecular Formula":"C22H31N3O3","SMILES":"COC1=CC=CC=C1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1","InChI":"InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3","InChIKey":"AYYCFGDXLUPJAQ-UHFFFAOYSA-N","Average Mass":385.508,"Monoisotopic Mass":385.23654}
{"CAS":"94-09-7","Substance Name":"Benzocaine","IUPAC Name":"Ethyl 4-aminobenzoate","Molecular Formula":"C9H11NO2","SMILES":"CCOC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3","InChIKey":"BLFLLBZGZJTVJG-UHFFFAOYSA-N","Average Mass":165.192,"Monoisotopic Mass":165.07898}
{"CAS":"1138245-13-2","Substance Name":"Mirogabalin","Molecular Formula":"C12H19NO2","SMILES":"CCC1=C[C@@H]2[C@@H](C[C@]2(CN)CC(O)=O)C1","InChI":"InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1","InChIKey":"FTBQORVNHOIASH-CKYFFXLPSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"32804-68-5","Substance Name":"2,3-Pentadienedioicacid","IUPAC Name":"Penta-2,3-dienedioic acid","Molecular Formula":"C5H4O4","SMILES":"OC(=O)C=C=CC(O)=O","InChI":"InChI=1S/C5H4O4/c6-4(7)2-1-3-5(8)9/h2-3H,(H,6,7)(H,8,9)","InChIKey":"FEFVVCZNGBRBSB-UHFFFAOYSA-N","Average Mass":128.083,"Monoisotopic Mass":128.01096}
{"CAS":"25683-07-2","Substance Name":"Pyoluteorin","IUPAC Name":"(4,5-Dichloro-1H-pyrrol-2-yl)(2,6-dihydroxyphenyl)methanone","Molecular Formula":"C11H7Cl2NO3","SMILES":"OC1=CC=CC(O)=C1C(=O)C1=CC(Cl)=C(Cl)N1","InChI":"InChI=1S/C11H7Cl2NO3/c12-5-4-6(14-11(5)13)10(17)9-7(15)2-1-3-8(9)16/h1-4,14-16H","InChIKey":"JPGWTZORMBTNMF-UHFFFAOYSA-N","Average Mass":272.08,"Monoisotopic Mass":270.9803}
{"CAS":"60202-70-2","Substance Name":"Valoneaic acid dilactone","IUPAC Name":"3,4,5-Trihydroxy-2-[(3,7,8-trihydroxy-5,10-dioxo-5,10-dihydro[1]benzopyrano[5,4,3-cde][1]benzopyran-2-yl)oxy]benzoic acid","Molecular Formula":"C21H10O13","SMILES":"OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2","InChI":"InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29)","InChIKey":"BPAOAXAAABIQKR-UHFFFAOYSA-N","Average Mass":470.298,"Monoisotopic Mass":470.01214}
{"CAS":"694-72-4","Substance Name":"Octahydropentalene","IUPAC Name":"Octahydropentalene","Molecular Formula":"C8H14","SMILES":"C1CC2CCCC2C1","InChI":"InChI=1S/C8H14/c1-3-7-5-2-6-8(7)4-1/h7-8H,1-6H2","InChIKey":"AEBWATHAIVJLTA-UHFFFAOYSA-N","Average Mass":110.2,"Monoisotopic Mass":110.10955}
{"CAS":"3621-38-3","Substance Name":"Jatrorrhizine","IUPAC Name":"3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium","Molecular Formula":"C20H20NO4","SMILES":"COC1=C(O)C=C2CC[N+]3=C(C=C4C=CC(OC)=C(OC)C4=C3)C2=C1","InChI":"InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1","InChIKey":"MXTLAHSTUOXGQF-UHFFFAOYSA-O","Average Mass":338.382,"Monoisotopic Mass":338.13869}
{"CAS":"23693-18-7","Substance Name":"2-Methoxy-4,5-methylenedioxyamphetamine","IUPAC Name":"1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C11H15NO3","SMILES":"COC1=CC2=C(OCO2)C=C1CC(C)N","InChI":"InChI=1S/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3","InChIKey":"GPVJAXJRAZVITB-UHFFFAOYSA-N","Average Mass":209.245,"Monoisotopic Mass":209.10519}
{"CAS":"1946-74-3","Substance Name":"alpha-Thujaplicin","IUPAC Name":"2-Hydroxy-3-(propan-2-yl)cyclohepta-2,4,6-trien-1-one","Molecular Formula":"C10H12O2","SMILES":"CC(C)C1=C(O)C(=O)C=CC=C1","InChI":"InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)","InChIKey":"TUFYVOCKVJOUIR-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"64212-22-2","Substance Name":"Nafimidone","IUPAC Name":"2-(1H-Imidazol-1-yl)-1-(naphthalen-2-yl)ethan-1-one","Molecular Formula":"C15H12N2O","SMILES":"O=C(CN1C=CN=C1)C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2","InChIKey":"ITPVLJQRUQVNSD-UHFFFAOYSA-N","Average Mass":236.274,"Monoisotopic Mass":236.09496}
{"CAS":"99745-62-7","Substance Name":"3,4,5-Tri-O-galloylquinic acid","IUPAC Name":"(1S,3R,4S,5R)-1-Hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid","Molecular Formula":"C28H24O18","SMILES":"OC(=O)[C@@]1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C28H24O18/c29-12-1-9(2-13(30)20(12)35)24(38)44-18-7-28(43,27(41)42)8-19(45-25(39)10-3-14(31)21(36)15(32)4-10)23(18)46-26(40)11-5-16(33)22(37)17(34)6-11/h1-6,18-19,23,29-37,43H,7-8H2,(H,41,42)/t18-,19-,23-,28+/m1/s1","InChIKey":"PEOHIPMSHPWYAQ-LGFATHPOSA-N","Average Mass":648.482,"Monoisotopic Mass":648.09626}
{"CAS":"288-05-1","Substance Name":"Selenophene","IUPAC Name":"Selenophene","Molecular Formula":"C4H4Se","SMILES":"[Se]1C=CC=C1","InChI":"InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H","InChIKey":"MABNMNVCOAICNO-UHFFFAOYSA-N","Average Mass":131.047,"Monoisotopic Mass":131.94782}
{"CAS":"63-25-2","Substance Name":"1-Naphthalenol, 1-(N-methylcarbamate)","IUPAC Name":"Naphthalen-1-yl methylcarbamate","Molecular Formula":"C12H11NO2","SMILES":"CNC(=O)OC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)","InChIKey":"CVXBEEMKQHEXEN-UHFFFAOYSA-N","Average Mass":201.225,"Monoisotopic Mass":201.07898}
{"CAS":"54188-38-4","Substance Name":"Metralindole","IUPAC Name":"9-Methoxy-4-methyl-2,4,5,6-tetrahydro-1H-3,4,6a-triazafluoranthene","Molecular Formula":"C15H17N3O","SMILES":"COC1=CC=C2N3CCN(C)C4=NCCC(C2=C1)=C34","InChI":"InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3","InChIKey":"GVXBHSBKKJRBMS-UHFFFAOYSA-N","Average Mass":255.321,"Monoisotopic Mass":255.13716}
{"CAS":"4129-17-3","Substance Name":"Phosphinic azide, diphenyl-","IUPAC Name":"Diphenylphosphinic azide","Molecular Formula":"C12H10N3OP","SMILES":"[N-]=[N+]=NP(=O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10N3OP/c13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","InChIKey":"MKRTXPORKIRPDG-UHFFFAOYSA-N","Average Mass":243.206,"Monoisotopic Mass":243.05615}
{"CAS":"152-95-4","Substance Name":"Sophoricoside","IUPAC Name":"4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-3-yl)phenyl beta-D-glucopyranoside","Molecular Formula":"C21H20O10","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1","InChIKey":"ISQRJFLLIDGZEP-CMWLGVBASA-N","Average Mass":432.381,"Monoisotopic Mass":432.10565}
{"CAS":"19046-78-7","Substance Name":"Succinyladenosine 5′-monophosphate","IUPAC Name":"(2S)-2-[(9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid (non-preferred name)","Molecular Formula":"C14H18N5O11P","SMILES":"[H][C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12","InChI":"InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1","InChIKey":"OFBHPPMPBOJXRT-VWJPMABRSA-N","Average Mass":463.296,"Monoisotopic Mass":463.07404}
{"CAS":"5214-29-9","Substance Name":"Ampyzine","IUPAC Name":"4-(Methylsulfanyl)-2,7-diphenylpyrido[2,3-d]pyrimidin-5(8H)-one","Molecular Formula":"C20H15N3OS","SMILES":"CSC1=NC(=NC2=C1C(=O)C=C(N2)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H15N3OS/c1-25-20-17-16(24)12-15(13-8-4-2-5-9-13)21-19(17)22-18(23-20)14-10-6-3-7-11-14/h2-12H,1H3,(H,21,22,23,24)","InChIKey":"IJRMYBWSAIGXMI-UHFFFAOYSA-N","Average Mass":345.42,"Monoisotopic Mass":345.09358}
{"CAS":"546-80-5","Substance Name":"alpha-Thujone","IUPAC Name":"(1S,4R,5R)-4-Methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one","Molecular Formula":"C10H16O","SMILES":"CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2","InChI":"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1","InChIKey":"USMNOWBWPHYOEA-MRTMQBJTSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"5728-52-9","Substance Name":"Felbinac","IUPAC Name":"([1,1'-Biphenyl]-4-yl)acetic acid","Molecular Formula":"C14H12O2","SMILES":"OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)","InChIKey":"QRZAKQDHEVVFRX-UHFFFAOYSA-N","Average Mass":212.248,"Monoisotopic Mass":212.08373}
{"CAS":"97452-63-6","Substance Name":"5-(1,1-Dimethylheptyl)cannabidiol","IUPAC Name":"(1'R,2'R)-5'-Methyl-4-(2-methyloctan-2-yl)-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol","Molecular Formula":"C25H38O2","SMILES":"CCCCCCC(C)(C)C1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1","InChI":"InChI=1S/C25H38O2/c1-7-8-9-10-13-25(5,6)19-15-22(26)24(23(27)16-19)21-14-18(4)11-12-20(21)17(2)3/h14-16,20-21,26-27H,2,7-13H2,1,3-6H3/t20-,21+/m0/s1","InChIKey":"MPJURNPNPDQYSY-LEWJYISDSA-N","Average Mass":370.577,"Monoisotopic Mass":370.28718}
{"CAS":"1185282-01-2","Substance Name":"N-[(2S)-1-Amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carboxamide","IUPAC Name":"N-[(2S)-1-Amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carboxamide","Molecular Formula":"C20H21FN4O2","SMILES":"CC(C)[C@H](NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O","InChI":"InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1","InChIKey":"AKOOIMKXADOPDA-KRWDZBQOSA-N","Average Mass":368.412,"Monoisotopic Mass":368.16485}
{"CAS":"67-71-0","Substance Name":"Dimethyl sulfone","IUPAC Name":"(Methanesulfonyl)methane","Molecular Formula":"C2H6O2S","SMILES":"CS(C)(=O)=O","InChI":"InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3","InChIKey":"HHVIBTZHLRERCL-UHFFFAOYSA-N","Average Mass":94.13,"Monoisotopic Mass":94.00885}
{"CAS":"107-31-3","Substance Name":"Methyl formate","IUPAC Name":"Methyl formate","Molecular Formula":"C2H4O2","SMILES":"COC=O","InChI":"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3","InChIKey":"TZIHFWKZFHZASV-UHFFFAOYSA-N","Average Mass":60.052,"Monoisotopic Mass":60.02113}
{"CAS":"651-48-9","Substance Name":"Prasterone sulfate","IUPAC Name":"17-Oxoandrost-5-en-3beta-yl hydrogen sulfate","Molecular Formula":"C19H28O5S","SMILES":"C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(O)(=O)=O)[C@@H]1CCC2=O","InChI":"InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1","InChIKey":"CZWCKYRVOZZJNM-USOAJAOKSA-N","Average Mass":368.49,"Monoisotopic Mass":368.16575}
{"CAS":"NOCAS_1336718","Substance Name":"Aspirin/paracetamol/caffeine"}
{"CAS":"87-96-7","Substance Name":"6-Deoxy-L-galactopyranose","IUPAC Name":"6-Deoxy-L-galactopyranose","Molecular Formula":"C6H12O5","SMILES":"C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1","InChIKey":"SHZGCJCMOBCMKK-DHVFOXMCSA-N","Average Mass":164.157,"Monoisotopic Mass":164.06847}
{"CAS":"138729-47-2","Substance Name":"Eszopiclone","IUPAC Name":"(5S)-6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate","Molecular Formula":"C17H17ClN6O3","SMILES":"CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1","InChI":"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1","InChIKey":"GBBSUAFBMRNDJC-INIZCTEOSA-N","Average Mass":388.81,"Monoisotopic Mass":388.10507}
{"CAS":"119-13-1","Substance Name":"D-delta-Tocopherol","IUPAC Name":"(2R)-2,8-Dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol","Molecular Formula":"C27H46O2","SMILES":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2","InChI":"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1","InChIKey":"GZIFEOYASATJEH-VHFRWLAGSA-N","Average Mass":402.663,"Monoisotopic Mass":402.34978}
{"CAS":"488-54-0","Substance Name":"neo-Inositol","Molecular Formula":"C6H12O6","SMILES":"O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6-","InChIKey":"CDAISMWEOUEBRE-DCLYFUHFNA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"58505-81-0","Substance Name":"Magnesium 4-oxovalerate","IUPAC Name":"Magnesium bis(4-oxopentanoate)","Molecular Formula":"C10H14MgO6","SMILES":"[Mg++].CC(=O)CCC([O-])=O.CC(=O)CCC([O-])=O","InChI":"InChI=1S/2C5H8O3.Mg/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2","InChIKey":"RECCGACJWKEPOU-UHFFFAOYSA-L","Average Mass":254.521,"Monoisotopic Mass":254.06408}
{"CAS":"2170-05-0","Substance Name":"Pentaphenylantimony","IUPAC Name":"Pentaphenyl-lambda~5~-stibane","Molecular Formula":"C30H25Sb","SMILES":"C1=CC=C(C=C1)[Sb](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/5C6H5.Sb/c5*1-2-4-6-5-3-1;/h5*1-5H;","InChIKey":"XJQGITRIKZCKRF-UHFFFAOYSA-N","Average Mass":507.29,"Monoisotopic Mass":506.09944}
{"CAS":"1715-86-2","Substance Name":"Cholesta-5,7,24-trien-3beta-ol","Molecular Formula":"C27H42O","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C","InChI":"InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1","InChIKey":"RUSSPKPUXDSHNC-DDPQNLDTSA-N","Average Mass":382.632,"Monoisotopic Mass":382.32357}
{"CAS":"71-62-5","Substance Name":"Veratridine","IUPAC Name":"4alpha,12,14,16beta,17,20-Hexahydroxy-4,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate","Molecular Formula":"C36H51NO11","SMILES":"[H][C@@]12CC[C@@]3([H])[C@]4(O)C[C@H](O)[C@@]5(O)[C@@]([H])(CN6C[C@@H](C)CC[C@@]6([H])[C@@]5(C)O)[C@]4(O)C[C@@]33O[C@]1(O)[C@H](CC[C@@]23C)OC(=O)C1=CC=C(OC)C(OC)=C1","InChI":"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36?/m0/s1","InChIKey":"FVECELJHCSPHKY-CJNDGLNJSA-N","Average Mass":673.8,"Monoisotopic Mass":673.34621}
{"CAS":"562-74-3","Substance Name":"4-Methyl-1-(propan-2-yl)cyclohex-3-en-1-ol","IUPAC Name":"4-Methyl-1-(propan-2-yl)cyclohex-3-en-1-ol","Molecular Formula":"C10H18O","SMILES":"CC(C)C1(O)CCC(C)=CC1","InChI":"InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3","InChIKey":"WRYLYDPHFGVWKC-UHFFFAOYSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"502-37-4","Substance Name":"Hypoglycin B","IUPAC Name":"L-gamma-Glutamyl-3-[(1R)-2-methylidenecyclopropyl]-L-alanine","Molecular Formula":"C12H18N2O5","SMILES":"N[C@@H](CCC(=O)N[C@@H](C[C@H]1CC1=C)C(O)=O)C(O)=O","InChI":"InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1","InChIKey":"UYDZYCPIQSRXKU-VGMNWLOBSA-N","Average Mass":270.285,"Monoisotopic Mass":270.12157}
{"CAS":"590-93-2","Substance Name":"2-Butynoic acid","IUPAC Name":"But-2-ynoic acid","Molecular Formula":"C4H4O2","SMILES":"CC#CC(O)=O","InChI":"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","InChIKey":"LUEHNHVFDCZTGL-UHFFFAOYSA-N","Average Mass":84.074,"Monoisotopic Mass":84.02113}
{"CAS":"86-35-1","Substance Name":"Ethotoin","IUPAC Name":"3-Ethyl-5-phenylimidazolidine-2,4-dione","Molecular Formula":"C11H12N2O2","SMILES":"CCN1C(=O)NC(C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)","InChIKey":"SZQIFWWUIBRPBZ-UHFFFAOYSA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"20799-24-0","Substance Name":"Norethisterone oxime acetate","Molecular Formula":"C22H29NO3","SMILES":"[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO","InChI":"InChI=1S/C22H29NO3/c1-4-22(26-14(2)24)12-10-20-19-7-5-15-13-16(23-25)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20,25H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1","InChIKey":"SCTDPGXGNWEFNF-ZCPXKWAGSA-N","Average Mass":355.478,"Monoisotopic Mass":355.21474}
{"CAS":"189156-42-1","Substance Name":"5-[8,10-Dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethyl-2-cyclohexen-1-one","Molecular Formula":"C26H48O5","SMILES":"CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O","InChI":"InChI=1/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3","InChIKey":"HDAGCVMZABLHLE-UHFFFAOYNA-N","Average Mass":440.665,"Monoisotopic Mass":440.35017}
{"CAS":"156-34-3","Substance Name":"Levamfetamine","IUPAC Name":"(2R)-1-Phenylpropan-2-amine","Molecular Formula":"C9H13N","SMILES":"C[C@@H](N)CC1=CC=CC=C1","InChI":"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1","InChIKey":"KWTSXDURSIMDCE-MRVPVSSYSA-N","Average Mass":135.21,"Monoisotopic Mass":135.1048}
{"CAS":"192703-06-3","Substance Name":"5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide","IUPAC Name":"5-(4-Chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]-1H-pyrazole-3-carboxamide","Molecular Formula":"C29H34ClN3O","SMILES":"[H][C@@]12CC[C@@](C)(C1)[C@H](NC(=O)C1=NN(CC3=CC=C(C)C=C3)C(=C1)C1=CC=C(Cl)C(C)=C1)C2(C)C","InChI":"InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1","InChIKey":"SUGVYNSRNKFXQM-XRHWURSXSA-N","Average Mass":476.06,"Monoisotopic Mass":475.23904}
{"CAS":"853400-76-7","Substance Name":"Trofinetide","Molecular Formula":"C13H21N3O6","SMILES":"C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(O)=O","InChI":"InChI=1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1","InChIKey":"BUSXWGRAOZQTEY-SDBXPKJASA-N","Average Mass":315.326,"Monoisotopic Mass":315.14303}
{"CAS":"65567-06-8","Substance Name":"Lithium diphenylphosphanide","IUPAC Name":"Lithium diphenylphosphanide","Molecular Formula":"C12H10LiP","SMILES":"[Li+].[P-](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10P.Li/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-10H;/q-1;+1","InChIKey":"WKUYEGHEUWHKIU-UHFFFAOYSA-N","Average Mass":192.13,"Monoisotopic Mass":192.06802}
{"CAS":"1907-33-1","Substance Name":"Lithium 2-methylpropan-2-olate","IUPAC Name":"Lithium 2-methylpropan-2-olate","Molecular Formula":"C4H9LiO","SMILES":"[Li+].CC(C)(C)[O-]","InChI":"InChI=1S/C4H9O.Li/c1-4(2,3)5;/h1-3H3;/q-1;+1","InChIKey":"LZWQNOHZMQIFBX-UHFFFAOYSA-N","Average Mass":80.06,"Monoisotopic Mass":80.08134}
{"CAS":"24431-75-2","Substance Name":"17-(Acetyloxy)-6-bromo-16-methylene-pregna-4,6-diene-3,20-dione","IUPAC Name":"6-Bromo-16-methylidene-3,20-dioxopregna-4,6-dien-17-yl acetate","Molecular Formula":"C24H29BrO4","SMILES":"CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(Br)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C24H29BrO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-12,17-19H,1,6-10H2,2-5H3/t17-,18+,19+,22-,23+,24+/m1/s1","InChIKey":"GIUDLKYATCHBDT-USYNNDFZSA-N","Average Mass":461.396,"Monoisotopic Mass":460.12492}
{"CAS":"12040-58-3","Substance Name":"Calcium borate"}
{"CAS":"13530-50-2","Substance Name":"Aluminum phosphate (Al(H2PO4)3)","IUPAC Name":"Aluminium tris(dihydrogen phosphate)","Molecular Formula":"AlH6O12P3","SMILES":"[Al+3].OP(O)([O-])=O.OP(O)([O-])=O.OP(O)([O-])=O","InChI":"InChI=1S/Al.3H3O4P/c;3*1-5(2,3)4/h;3*(H3,1,2,3,4)/q+3;;;/p-3","InChIKey":"RGPUVZXXZFNFBF-UHFFFAOYSA-K","Average Mass":317.939,"Monoisotopic Mass":317.88875}
{"CAS":"20988-30-1","Substance Name":"Variegatic acid","Molecular Formula":"C18H12O9","SMILES":"OC(=O)C(=C1\\OC(=O)C(=C1O)C1=CC(O)=C(O)C=C1)\\C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+","InChIKey":"MRRYHTCWZKZVIH-JQIJEIRASA-N","Average Mass":372.285,"Monoisotopic Mass":372.04813}
{"CAS":"1861-32-1","Substance Name":"Chlorthal-dimethyl","IUPAC Name":"Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate","Molecular Formula":"C10H6Cl4O4","SMILES":"COC(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl","InChI":"InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3","InChIKey":"NPOJQCVWMSKXDN-UHFFFAOYSA-N","Average Mass":331.95,"Monoisotopic Mass":329.90202}
{"CAS":"19044-88-3","Substance Name":"Oryzalin","IUPAC Name":"4-(Dipropylamino)-3,5-dinitrobenzene-1-sulfonamide","Molecular Formula":"C12H18N4O6S","SMILES":"CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O","InChI":"InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)","InChIKey":"UNAHYJYOSSSJHH-UHFFFAOYSA-N","Average Mass":346.36,"Monoisotopic Mass":346.0947}
{"CAS":"38412-47-4","Substance Name":"Altechromone A","IUPAC Name":"7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one","Molecular Formula":"C11H10O3","SMILES":"CC1=CC(=O)C2=C(O1)C=C(O)C=C2C","InChI":"InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3","InChIKey":"CRNGFKXWIYTEPH-UHFFFAOYSA-N","Average Mass":190.198,"Monoisotopic Mass":190.06299}
{"CAS":"130018-77-8","Substance Name":"Levocetirizine","IUPAC Name":"(2-{4-[(R)-(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid","Molecular Formula":"C21H25ClN2O3","SMILES":"OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1","InChIKey":"ZKLPARSLTMPFCP-OAQYLSRUSA-N","Average Mass":388.89,"Monoisotopic Mass":388.15537}
{"CAS":"536-59-4","Substance Name":"4-Isopropenylcyclohex-1-en-1-ylmethanol","IUPAC Name":"[4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol","Molecular Formula":"C10H16O","SMILES":"CC(=C)C1CCC(CO)=CC1","InChI":"InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3","InChIKey":"NDTYTMIUWGWIMO-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"2912-09-6","Substance Name":"Aspidospermidine","Molecular Formula":"C19H26N2","SMILES":"[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(C1=C(N2)C=CC=C1)[C@@]34[H]","InChI":"InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1","InChIKey":"YAAIPCQYJYPITK-NCXUSEDFSA-N","Average Mass":282.431,"Monoisotopic Mass":282.2096}
{"CAS":"95-27-2","Substance Name":"Diamthazole","IUPAC Name":"6-[2-(Diethylamino)ethoxy]-N,N-dimethyl-1,3-benzothiazol-2-amine","Molecular Formula":"C15H23N3OS","SMILES":"CCN(CC)CCOC1=CC=C2N=C(SC2=C1)N(C)C","InChI":"InChI=1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3","InChIKey":"WGMYEOIMVYADRJ-UHFFFAOYSA-N","Average Mass":293.43,"Monoisotopic Mass":293.15618}
{"CAS":"2196-14-7","Substance Name":"4',7-Dihydroxyflavone","IUPAC Name":"7-Hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O4","SMILES":"OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2","InChI":"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H","InChIKey":"LCAWNFIFMLXZPQ-UHFFFAOYSA-N","Average Mass":254.241,"Monoisotopic Mass":254.05791}
{"CAS":"1861-21-8","Substance Name":"Enallylpropymal","IUPAC Name":"1-Methyl-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C11H16N2O3","SMILES":"CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O","InChI":"InChI=1/C11H16N2O3/c1-5-6-11(7(2)3)8(14)12-10(16)13(4)9(11)15/h5,7H,1,6H2,2-4H3,(H,12,14,16)","InChIKey":"AXJXURWWUFZZKN-UHFFFAOYSA-N","Average Mass":224.26,"Monoisotopic Mass":224.11609}
{"CAS":"74-90-8","Substance Name":"Hydrogen cyanide","IUPAC Name":"Hydrocyanic acid","Molecular Formula":"CHN","SMILES":"C#N","InChI":"InChI=1S/CHN/c1-2/h1H","InChIKey":"LELOWRISYMNNSU-UHFFFAOYSA-N","Average Mass":27.026,"Monoisotopic Mass":27.0109}
{"CAS":"12676-71-0","Substance Name":"Niphimycin","Molecular Formula":"C59H103N3O18","SMILES":"CN=C(N)NCCC\\C=C\\CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)C(C)C(O)\\C=C\\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)\\C=C\\C=C\\C1C)OC(=O)CC(O)=O","InChI":"InChI=1/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15+,20-16+,24-21+/t34-,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,55-,56?,59?/s2","InChIKey":"VAYOSPAPALLOIO-AOQOSJFANA-N","Average Mass":1142.476,"Monoisotopic Mass":1141.72366}
{"CAS":"99011-02-6","Substance Name":"Imiquimod","IUPAC Name":"1-(2-Methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine","Molecular Formula":"C14H16N4","SMILES":"CC(C)CN1C=NC2=C(N)N=C3C=CC=CC3=C12","InChI":"InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)","InChIKey":"DOUYETYNHWVLEO-UHFFFAOYSA-N","Average Mass":240.31,"Monoisotopic Mass":240.1375}
{"CAS":"NOCAS_1046359","Substance Name":"Shearinines"}
{"CAS":"13595-82-9","Substance Name":"Aluminum fluoride (AlF)","Molecular Formula":"AlF","InChI":"InChI=1S/Al.FH/h;1H/q+1;/p-1","InChIKey":"APURLPHDHPNUFL-UHFFFAOYSA-M","Average Mass":45.97994,"Monoisotopic Mass":45.97994}
{"CAS":"7790-33-2","Substance Name":"Manganese iodide (MnI2)","IUPAC Name":"Manganese(2+) diiodide","Molecular Formula":"I2Mn","SMILES":"[Mn++].[I-].[I-]","InChI":"InChI=1S/2HI.Mn/h2*1H;/q;;+2/p-2","InChIKey":"QWYFOIJABGVEFP-UHFFFAOYSA-L","Average Mass":308.74698,"Monoisotopic Mass":308.74698}
{"CAS":"108-45-2","Substance Name":"1,3-Benzenediamine","IUPAC Name":"Benzene-1,3-diamine","Molecular Formula":"C6H8N2","SMILES":"NC1=CC(N)=CC=C1","InChI":"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","InChIKey":"WZCQRUWWHSTZEM-UHFFFAOYSA-N","Average Mass":108.144,"Monoisotopic Mass":108.06875}
{"CAS":"76109-04-1","Substance Name":"Cinnamoyl-CoA","Molecular Formula":"C30H42N7O17P3S","SMILES":"CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1","InChIKey":"JVNVHNHITFVWIX-KZKUDURGSA-N","Average Mass":897.68,"Monoisotopic Mass":897.15707}
{"CAS":"107-19-7","Substance Name":"Propargyl alcohol","IUPAC Name":"Prop-2-yn-1-ol","Molecular Formula":"C3H4O","SMILES":"OCC#C","InChI":"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2","InChIKey":"TVDSBUOJIPERQY-UHFFFAOYSA-N","Average Mass":56.064,"Monoisotopic Mass":56.02622}
{"CAS":"447406-78-2","Substance Name":"Sodelglitazar","IUPAC Name":"2-{4-[({2-[2-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}-2-methylpropanoic acid","Molecular Formula":"C23H21F4NO3S2","SMILES":"CC1=C(CSC2=CC(C)=C(OC(C)(C)C(O)=O)C=C2)SC(=N1)C1=C(F)C=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)","InChIKey":"ZUGQWAYOWCBWGM-UHFFFAOYSA-N","Average Mass":499.54,"Monoisotopic Mass":499.0899}
{"CAS":"14024-61-4","Substance Name":"Palladium acetylacetonate","IUPAC Name":"Bis(pentane-2,4-dionato-kappa~2~O~2~,O~4~)palladium","Molecular Formula":"C10H14O4Pd","SMILES":"[Pd++].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/2C5H7O2.Pd/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2","InChIKey":"PLYDYQGKZLDFTI-UHFFFAOYSA-N","Average Mass":304.64,"Monoisotopic Mass":303.99269}
{"CAS":"1338-43-8","Substance Name":"Sorbitan, mono-(9Z)-9-octadecenoate","IUPAC Name":"1,4-Anhydro-6-O-[(9Z)-octadec-9-enoyl]-D-xylo-hexitol","Molecular Formula":"C24H44O6","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O","InChI":"InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1","InChIKey":"NWGKJDSIEKMTRX-AAZCQSIUSA-N","Average Mass":428.61,"Monoisotopic Mass":428.31379}
{"CAS":"71030-11-0","Substance Name":"beta-Zearalenol","IUPAC Name":"(3S,7S,11E)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one","Molecular Formula":"C18H24O5","SMILES":"C[C@H]1CCC[C@@H](O)CCC\\C=C\\C2=C(C(O)=CC(O)=C2)C(=O)O1","InChI":"InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1","InChIKey":"FPQFYIAXQDXNOR-PMRAARRBSA-N","Average Mass":320.385,"Monoisotopic Mass":320.16237}
{"CAS":"10294-70-9","Substance Name":"Tin diiodide","IUPAC Name":"Diiodostannane","Molecular Formula":"H2I2Sn","SMILES":"I[Sn]I","InChI":"InChI=1S/2HI.Sn/h2*1H;/q;;+2/p-2","InChIKey":"JTDNNCYXCFHBGG-UHFFFAOYSA-L","Average Mass":374.535,"Monoisotopic Mass":375.72679}
{"CAS":"92-62-6","Substance Name":"Proflavin","IUPAC Name":"Acridine-3,6-diamine","Molecular Formula":"C13H11N3","SMILES":"NC1=CC2=NC3=CC(N)=CC=C3C=C2C=C1","InChI":"InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2","InChIKey":"WDVSHHCDHLJJJR-UHFFFAOYSA-N","Average Mass":209.252,"Monoisotopic Mass":209.0953}
{"CAS":"5603-27-0","Substance Name":"Basketane","IUPAC Name":"Pentacyclo[4.4.0.0~2,5~.0~3,8~.0~4,7~]decane","Molecular Formula":"C10H12","SMILES":"C1CC2C3C4C1C1C2C3C41","InChI":"InChI=1S/C10H12/c1-2-4-7-5-3(1)6-8(4)10(7)9(5)6/h3-10H,1-2H2","InChIKey":"QKWLQWFMFQOKET-UHFFFAOYSA-N","Average Mass":132.206,"Monoisotopic Mass":132.0939}
{"CAS":"79-44-7","Substance Name":"Dimethylcarbamoyl chloride","IUPAC Name":"Dimethylcarbamoyl chloride","Molecular Formula":"C3H6ClNO","SMILES":"CN(C)C(Cl)=O","InChI":"InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3","InChIKey":"YIIMEMSDCNDGTB-UHFFFAOYSA-N","Average Mass":107.54,"Monoisotopic Mass":107.01379}
{"CAS":"3374-22-9","Substance Name":"DL-Cysteine","IUPAC Name":"Cysteine","Molecular Formula":"C3H7NO2S","SMILES":"NC(CS)C(O)=O","InChI":"InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)","InChIKey":"XUJNEKJLAYXESH-UHFFFAOYSA-N","Average Mass":121.15,"Monoisotopic Mass":121.01975}
{"CAS":"1369367-58-7","Substance Name":"Verrulactone A","Molecular Formula":"C28H18O12","SMILES":"COC1=CC2=C(C(O)=C1)C(=O)OC1=C2C(=C(O)C(O)=C1)C1=C(O)C(O)=CC2=C1C1=C(C(O)=CC(OC)=C1)C(=O)O2","InChI":"InChI=1S/C28H18O12/c1-37-9-3-11-19(13(29)5-9)27(35)39-17-7-15(31)25(33)23(21(11)17)24-22-12-4-10(38-2)6-14(30)20(12)28(36)40-18(22)8-16(32)26(24)34/h3-8,29-34H,1-2H3","InChIKey":"ZSHZQCWUSDSOFB-UHFFFAOYSA-N","Average Mass":546.44,"Monoisotopic Mass":546.07983}
{"CAS":"NOCAS_1045873","Substance Name":"Illudins"}
{"CAS":"18642-23-4","Substance Name":"Psoralidin","IUPAC Name":"3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one","Molecular Formula":"C20H16O5","SMILES":"CC(C)=CCC1=CC2=C(OC(=O)C3=C2OC2=C3C=CC(O)=C2)C=C1O","InChI":"InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3","InChIKey":"YABIJLLNNFURIJ-UHFFFAOYSA-N","Average Mass":336.343,"Monoisotopic Mass":336.09977}
{"CAS":"60-92-4","Substance Name":"Cyclic AMP","IUPAC Name":"(4aR,6R,7R,7aS)-6-(6-Amino-9H-purin-9-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one","Molecular Formula":"C10H12N5O6P","SMILES":"NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1","InChI":"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","InChIKey":"IVOMOUWHDPKRLL-KQYNXXCUSA-N","Average Mass":329.209,"Monoisotopic Mass":329.05252}
{"CAS":"84145-90-4","Substance Name":"Nafoxadol","IUPAC Name":"5-(Naphthalen-2-yl)-6,8-dioxa-3-azabicyclo[3.2.1]octane","Molecular Formula":"C15H15NO2","SMILES":"[H][C@@]12COC(CNC1)(O2)C1=CC=C2C=CC=CC2=C1","InChI":"InChI=1S/C15H15NO2/c1-2-4-12-7-13(6-5-11(12)3-1)15-10-16-8-14(18-15)9-17-15/h1-7,14,16H,8-10H2/t14-,15-/m1/s1","InChIKey":"CQBDDBLIDNKCRV-HUUCEWRRSA-N","Average Mass":241.29,"Monoisotopic Mass":241.11028}
{"CAS":"33371-53-8","Substance Name":"Bevonium","IUPAC Name":"2-({[Hydroxy(diphenyl)acetyl]oxy}methyl)-1,1-dimethylpiperidin-1-ium","Molecular Formula":"C22H28NO3","SMILES":"C[N+]1(C)CCCCC1COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1","InChIKey":"UHUMRJKDOOEQIG-UHFFFAOYSA-N","Average Mass":354.469,"Monoisotopic Mass":354.20637}
{"CAS":"8062-00-8","Substance Name":"Pyoverdin","IUPAC Name":"N-[5-(3-Carboxypropanamido)-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]-D-seryl-N~5~-(diaminomethylidene)-L-ornithyl-D-seryl-N~5~-formyl-N-[(3S,6S,9S,12S)-9-{3-[formyl(hy\ndroxy)amino]propyl}-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]-N~5~-hydroxy-L-ornithinamide","Molecular Formula":"C55H85N17O22","SMILES":"C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CCCCNC1=O)NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)C1CCNC2N1C1=CC(O)=C(O)C=C1C=C2NC(=O)CCC(O)=O)[C@@H](C)O","InChI":"InChI=1S/C55H85N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-45,58,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30+,31+,32+,33+,35-,36-,37?,43+,44+,45?/m1/s1","InChIKey":"IXTLVPXCZJJUQB-VYJQSIGYSA-N","Average Mass":1336.382,"Monoisotopic Mass":1335.60551}
{"CAS":"36735-22-5","Substance Name":"Quazepam","IUPAC Name":"7-Chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione","Molecular Formula":"C17H11ClF4N2S","SMILES":"FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2","InChIKey":"IKMPWMZBZSAONZ-UHFFFAOYSA-N","Average Mass":386.79,"Monoisotopic Mass":386.02676}
{"CAS":"519-95-9","Substance Name":"Florantyrone","IUPAC Name":"4-(Fluoranthen-8-yl)-4-oxobutanoic acid","Molecular Formula":"C20H14O3","SMILES":"OC(=O)CCC(=O)C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1","InChI":"InChI=1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)","InChIKey":"QOBAOSCOLAGPKI-UHFFFAOYSA-N","Average Mass":302.329,"Monoisotopic Mass":302.09429}
{"CAS":"75-60-5","Substance Name":"Dimethylarsinic acid","IUPAC Name":"Dimethylarsinic acid","Molecular Formula":"C2H7AsO2","SMILES":"C[As](C)(O)=O","InChI":"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)","InChIKey":"OGGXGZAMXPVRFZ-UHFFFAOYSA-N","Average Mass":137.998,"Monoisotopic Mass":137.9662}
{"CAS":"7784-24-9","Substance Name":"Alum, potassium","IUPAC Name":"Aluminium potassium sulfate--water (1/1/2/12)","Molecular Formula":"AlH24KO20S2","SMILES":"O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Al.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4","InChIKey":"GNHOJBNSNUXZQA-UHFFFAOYSA-J","Average Mass":474.37,"Monoisotopic Mass":473.97548}
{"CAS":"2835-06-5","Substance Name":"DL-Phenylglycine","IUPAC Name":"Amino(phenyl)acetic acid","Molecular Formula":"C8H9NO2","SMILES":"NC(C(O)=O)C1=CC=CC=C1","InChI":"InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)","InChIKey":"ZGUNAGUHMKGQNY-UHFFFAOYSA-N","Average Mass":151.165,"Monoisotopic Mass":151.06333}
{"CAS":"958002-33-0","Substance Name":"Beclabuvir","Molecular Formula":"C36H45N5O5S","SMILES":"[H][C@@]12C[C@@]1(CN1C3=C(C=CC(=C3)C(=O)NS(=O)(=O)N(C)C)C(C3CCCCC3)=C1C1=C2C=C(OC)C=C1)C(=O)N1[C@@]2([H])CC[C@]1([H])CN(C)C2","InChI":"InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24-,25+,30-,36-/m0/s1","InChIKey":"ZTTKEBYSXUCBSE-QDFUAKMASA-N","Average Mass":659.85,"Monoisotopic Mass":659.31414}
{"CAS":"7783-81-5","Substance Name":"Hexafluorouranium","IUPAC Name":"Uranium(6+) hexafluoride","Molecular Formula":"F6U","SMILES":"[F-].[F-].[F-].[F-].[F-].[F-].[U+6]","InChI":"InChI=1S/6FH.U/h6*1H;/q;;;;;;+6/p-6","InChIKey":"SANRKQGLYCLAFE-UHFFFAOYSA-H","Average Mass":352.01933,"Monoisotopic Mass":352.04121}
{"CAS":"137848-28-3","Substance Name":"2'-Amino-1,1'-binaphthalen-2-ol","IUPAC Name":"2'-Amino[1,1'-binaphthalen]-2-ol","Molecular Formula":"C20H15NO","SMILES":"NC1=C(C2=CC=CC=C2C=C1)C1=C(O)C=CC2=CC=CC=C12","InChI":"InChI=1S/C20H15NO/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,22H,21H2","InChIKey":"HIXQCPGXQVQHJP-UHFFFAOYSA-N","Average Mass":285.346,"Monoisotopic Mass":285.11536}
{"CAS":"126-49-8","Substance Name":"1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid","IUPAC Name":"1-(2-Carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid","Molecular Formula":"C10H10O6","SMILES":"OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O","InChI":"InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)","InChIKey":"FPWMCUPFBRFMLH-UHFFFAOYSA-N","Average Mass":226.184,"Monoisotopic Mass":226.04774}
{"CAS":"68-96-2","Substance Name":"17alpha-Hydroxyprogesterone","IUPAC Name":"17-Hydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O3","SMILES":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1","InChIKey":"DBPWSSGDRRHUNT-CEGNMAFCSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"327-98-0","Substance Name":"Trichloronat","IUPAC Name":"O-Ethyl O-(2,4,5-trichlorophenyl) ethylphosphonothioate","Molecular Formula":"C10H12Cl3O2PS","SMILES":"CCOP(=S)(CC)OC1=C(Cl)C=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3","InChIKey":"ANIAQSUBRGXWLS-UHFFFAOYSA-N","Average Mass":333.59,"Monoisotopic Mass":331.93612}
{"CAS":"38289-28-0","Substance Name":"Bucyclic acid","IUPAC Name":"(1s,4r)-4-Butylcyclohexane-1-carboxylic acid","Molecular Formula":"C11H20O2","SMILES":"CCCC[C@H]1CC[C@@H](CC1)C(O)=O","InChI":"InChI=1/C11H20O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/t9-,10-","InChIKey":"BALGERHMIXFENA-MGCOHNPYNA-N","Average Mass":184.279,"Monoisotopic Mass":184.14633}
{"CAS":"950-37-8","Substance Name":"Methidathion","IUPAC Name":"S-[(5-Methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl phosphorodithioate","Molecular Formula":"C6H11N2O4PS3","SMILES":"COC1=NN(CSP(=S)(OC)OC)C(=O)S1","InChI":"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3","InChIKey":"MEBQXILRKZHVCX-UHFFFAOYSA-N","Average Mass":302.32,"Monoisotopic Mass":301.96186}
{"CAS":"186953-56-0","Substance Name":"4,4'-(Furan-2,5-diyl)bis(N'-methoxybenzene-1-carboximidamide)","IUPAC Name":"4,4'-(Furan-2,5-diyl)bis(N'-methoxybenzene-1-carboximidamide)","Molecular Formula":"C20H20N4O3","SMILES":"CON=C(N)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(N)=NOC","InChI":"InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)","InChIKey":"UKOQVLAXCBRRGH-UHFFFAOYSA-N","Average Mass":364.405,"Monoisotopic Mass":364.15354}
{"CAS":"445430-58-0","Substance Name":"BMS-345541 free base","IUPAC Name":"N~1~-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine","Molecular Formula":"C14H17N5","SMILES":"CC1=CN=C2N1C1=C(C=CC(C)=C1)N=C2NCCN","InChI":"InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)","InChIKey":"PSPFQEBFYXJZEV-UHFFFAOYSA-N","Average Mass":255.325,"Monoisotopic Mass":255.1484}
{"CAS":"579-38-4","Substance Name":"Diloxanide","IUPAC Name":"2,2-Dichloro-N-(4-hydroxyphenyl)-N-methylacetamide","Molecular Formula":"C9H9Cl2NO2","SMILES":"CN(C(=O)C(Cl)Cl)C1=CC=C(O)C=C1","InChI":"InChI=1S/C9H9Cl2NO2/c1-12(9(14)8(10)11)6-2-4-7(13)5-3-6/h2-5,8,13H,1H3","InChIKey":"GZZZSOOGQLOEOB-UHFFFAOYSA-N","Average Mass":234.08,"Monoisotopic Mass":233.00103}
{"CAS":"38183-03-8","Substance Name":"7,8-Dihydroxyflavone","IUPAC Name":"7,8-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O4","SMILES":"OC1=C(O)C2=C(C=C1)C(=O)C=C(O2)C1=CC=CC=C1","InChI":"InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H","InChIKey":"COCYGNDCWFKTMF-UHFFFAOYSA-N","Average Mass":254.241,"Monoisotopic Mass":254.05791}
{"CAS":"1948-47-6","Substance Name":"Iron cyanide (Fe(CN)2)","IUPAC Name":"Bis(cyanido-kappaC)iron","Molecular Formula":"C2FeN2","SMILES":"N#C[Fe]C#N","InChI":"InChI=1S/2CN.Fe/c2*1-2;","InChIKey":"NAVJNPDLSKEXSP-UHFFFAOYSA-N","Average Mass":107.881,"Monoisotopic Mass":107.94108}
{"CAS":"592-41-6","Substance Name":"1-Hexene","IUPAC Name":"Hex-1-ene","Molecular Formula":"C6H12","SMILES":"CCCCC=C","InChI":"InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChIKey":"LIKMAJRDDDTEIG-UHFFFAOYSA-N","Average Mass":84.162,"Monoisotopic Mass":84.0939}
{"CAS":"15351-09-4","Substance Name":"Metamfepramone","IUPAC Name":"2-(Dimethylamino)-1-phenylpropan-1-one","Molecular Formula":"C11H15NO","SMILES":"CC(N(C)C)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3","InChIKey":"KBHMHROOFHVLBA-UHFFFAOYSA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"1101-41-3","Substance Name":"Tetraphenyldiphosphine","IUPAC Name":"Tetraphenyldiphosphane","Molecular Formula":"C24H20P2","SMILES":"C1=CC=C(C=C1)P(P(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H20P2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H","InChIKey":"DAPZRBJQPPDZGH-UHFFFAOYSA-N","Average Mass":370.372,"Monoisotopic Mass":370.10402}
{"CAS":"105149-04-0","Substance Name":"Osaterone","IUPAC Name":"(4aR,4bS,6aS,7R,9aS,9bR)-7-Acetyl-11-chloro-7-hydroxy-4a,6a-dimethyl-4a,4b,5,6,6a,7,8,9,9a,9b-decahydrocyclopenta[5,6]naphtho[1,2-c]pyran-2(4H)-one","Molecular Formula":"C20H25ClO4","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)OC[C@]12C","InChI":"InChI=1S/C20H25ClO4/c1-11(22)20(24)7-5-14-12-8-16(21)15-9-17(23)25-10-18(15,2)13(12)4-6-19(14,20)3/h8-9,12-14,24H,4-7,10H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1","InChIKey":"ZLLOIFNEEWYATC-XMUHMHRVSA-N","Average Mass":364.87,"Monoisotopic Mass":364.14414}
{"CAS":"536697-79-7","Substance Name":"O 1918","IUPAC Name":"(1R,2R)-2',6'-Dimethoxy-4',5-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-1,1'-biphenyl","Molecular Formula":"C19H26O2","SMILES":"COC1=CC(C)=CC(OC)=C1[C@@H]1C=C(C)CC[C@H]1C(C)=C","InChI":"InChI=1S/C19H26O2/c1-12(2)15-8-7-13(3)9-16(15)19-17(20-5)10-14(4)11-18(19)21-6/h9-11,15-16H,1,7-8H2,2-6H3/t15-,16+/m0/s1","InChIKey":"ICHJMVMWPKLUKT-JKSUJKDBSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"2141-09-5","Substance Name":"Magnoflorine","IUPAC Name":"(6aS)-1,11-Dihydroxy-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium","Molecular Formula":"C20H24NO4","SMILES":"[H][C@]12CC3=C(C(O)=C(OC)C=C3)C3=C1C(CC[N+]2(C)C)=CC(OC)=C3O","InChI":"InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1","InChIKey":"YLRXAIKMLINXQY-ZDUSSCGKSA-O","Average Mass":342.414,"Monoisotopic Mass":342.16998}
{"CAS":"934660-93-2","Substance Name":"Cobimetinib","IUPAC Name":"[3,4-Difluoro-2-(2-fluoro-4-iodoanilino)phenyl]{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone","Molecular Formula":"C21H21F3IN3O2","SMILES":"[H][C@]1(CCCCN1)C1(O)CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1","InChI":"InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1","InChIKey":"BSMCAPRUBJMWDF-KRWDZBQOSA-N","Average Mass":531.318,"Monoisotopic Mass":531.06306}
{"CAS":"51-79-6","Substance Name":"Urethane","IUPAC Name":"Ethyl carbamate","Molecular Formula":"C3H7NO2","SMILES":"CCOC(N)=O","InChI":"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)","InChIKey":"JOYRKODLDBILNP-UHFFFAOYSA-N","Average Mass":89.094,"Monoisotopic Mass":89.04768}
{"CAS":"82824-01-9","Substance Name":"Naloxonazine","IUPAC Name":"6,6'-Hydrazinediylidenebis[17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-3,14-diol]","Molecular Formula":"C38H42N4O6","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O)CCC2=NN=C1CC[C@@]2(O)[C@@]3([H])CC4=C5C(O[C@]1([H])[C@@]25CCN3CC=C)=C(O)C=C4","InChI":"InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/t27-,28-,33+,34+,35+,36+,37-,38-/m1/s1","InChIKey":"AJPSBXJNFJCCBI-ZJKKPOQTSA-N","Average Mass":650.776,"Monoisotopic Mass":650.31043}
{"CAS":"146986-50-7","Substance Name":"Y 27632","IUPAC Name":"(1R,4r)-4-[(1R)-1-Aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide","Molecular Formula":"C14H21N3O","SMILES":"[H][C@@]1(CC[C@@H](CC1)C(=O)NC1=CC=NC=C1)[C@@H](C)N","InChI":"InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1","InChIKey":"IYOZTVGMEWJPKR-IJLUTSLNSA-N","Average Mass":247.342,"Monoisotopic Mass":247.16846}
{"CAS":"7732-92-5","Substance Name":"6-O-Methyldihydromorphine","IUPAC Name":"6alpha-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-3-ol","Molecular Formula":"C18H23NO3","SMILES":"CO[C@H]1CC[C@H]2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(O)C=C4","InChI":"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1","InChIKey":"QKWBBJJDJIZUKM-XSSYPUMDSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"155319-91-8","Substance Name":"Mangafodipir","IUPAC Name":"Manganese(2+) [(ethane-1,2-diyl)bis{[(carboxymethyl)azanediyl]methylene}(5-hydroxy-6-methylpyridine-4,2-diyl)methylene] bis[hydrogen (phosphate)] (non-preferred name)","Molecular Formula":"C22H30MnN4O14P2","SMILES":"[Mn++].CC1=NC(COP(O)([O-])=O)=CC(CN(CCN(CC(O)=O)CC2=C(O)C(C)=NC(COP(O)([O-])=O)=C2)CC(O)=O)=C1O","InChI":"InChI=1S/C22H32N4O14P2.Mn/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)32;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);/q;+2/p-2","InChIKey":"CXFKOLCMCRBYPL-UHFFFAOYSA-L","Average Mass":691.382,"Monoisotopic Mass":691.06142}
{"CAS":"33089-61-1","Substance Name":"Amitraz","IUPAC Name":"N'-(2,4-Dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide (non-preferred name)","Molecular Formula":"C19H23N3","SMILES":"CN(C=NC1=C(C)C=C(C)C=C1)C=NC1=C(C)C=C(C)C=C1","InChI":"InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3","InChIKey":"QXAITBQSYVNQDR-UHFFFAOYSA-N","Average Mass":293.414,"Monoisotopic Mass":293.1892}
{"CAS":"NOCAS_1031868","Substance Name":"Zyklophin","Molecular Formula":"C65H96N20O13","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(=O)NC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NCC1=CC=CC=C1","InChI":"InChI=1S/C65H96N20O13/c1-3-38(2)54-62(97)83-49(60(95)81-45(21-13-29-73-65(70)71)63(98)85-30-14-22-50(85)61(96)79-43(55(67)90)19-10-11-27-66)35-75-51(87)33-48(59(94)80-44(57(92)84-54)20-12-28-72-64(68)69)82-58(93)47(32-39-15-6-4-7-16-39)78-53(89)37-76-52(88)36-77-56(91)46(31-40-23-25-42(86)26-24-40)74-34-41-17-8-5-9-18-41/h4-9,15-18,23-26,38,43-50,54,74,86H,3,10-14,19-22,27-37,66H2,1-2H3,(H2,67,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,96)(H,80,94)(H,81,95)(H,82,93)(H,83,97)(H,84,92)(H4,68,69,72)(H4,70,71,73)/t38-,43-,44-,45-,46-,47-,48-,49?,50-,54?/m0/s1","InChIKey":"UWLIKQFWZOPOAX-ODCUNVTLSA-N","Average Mass":1365.61,"Monoisotopic Mass":1364.74657}
{"CAS":"7429-91-6","Substance Name":"Dysprosium","IUPAC Name":"Dysprosium","Molecular Formula":"Dy","SMILES":"[Dy]","InChI":"InChI=1S/Dy","InChIKey":"KBQHZAAAGSGFKK-UHFFFAOYSA-N","Average Mass":162.5,"Monoisotopic Mass":163.92918}
{"CAS":"88695-06-1","Substance Name":"Ro20-8065","IUPAC Name":"7,8-Dichloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H9Cl2FN2O","SMILES":"FC1=CC=CC=C1C1=NCC(=O)NC2=C1C=C(Cl)C(Cl)=C2","InChI":"InChI=1S/C15H9Cl2FN2O/c16-10-5-9-13(6-11(10)17)20-14(21)7-19-15(9)8-3-1-2-4-12(8)18/h1-6H,7H2,(H,20,21)","InChIKey":"XINLNKMOSCQFJB-UHFFFAOYSA-N","Average Mass":323.15,"Monoisotopic Mass":322.0076}
{"CAS":"41263-94-9","Substance Name":"2'-Fucosyllactose","IUPAC Name":"6-Deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-D-glucose","Molecular Formula":"C18H32O15","SMILES":"C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1","InChIKey":"HWHQUWQCBPAQQH-BWRPKUOHSA-N","Average Mass":488.439,"Monoisotopic Mass":488.17412}
{"CAS":"101-05-3","Substance Name":"Anilazine","IUPAC Name":"4,6-Dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine","Molecular Formula":"C9H5Cl3N4","SMILES":"ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1","InChI":"InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)","InChIKey":"IMHBYKMAHXWHRP-UHFFFAOYSA-N","Average Mass":275.52,"Monoisotopic Mass":273.95798}
{"CAS":"62218-13-7","Substance Name":"alpha-Viniferin","IUPAC Name":"(2R,2aR,7R,7aR,12S,12aS)-2,7,12-Tris(4-hydroxyphenyl)-2,2a,7,7a,12,12a-hexahydrobis[1]benzofuro[3',4':4,5,6;3'',4'':7,8,9]cyclonona[1,2,3-cd][1]benzofuran-4,9,14-triol","Molecular Formula":"C42H30O9","SMILES":"OC1=CC=C(C=C1)[C@H]1OC2=C3[C@@H]1C1=CC(O)=CC4=C1[C@H]([C@@H](O4)C1=CC=C(O)C=C1)C1=CC(O)=CC4=C1[C@H]([C@@H](O4)C1=CC=C(O)C=C1)C3=CC(O)=C2","InChI":"InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1","InChIKey":"KUTVNHOAKHJJFL-ZSIJVUTGSA-N","Average Mass":678.693,"Monoisotopic Mass":678.18898}
{"CAS":"297-97-2","Substance Name":"Thionazin","IUPAC Name":"O,O-Diethyl O-pyrazin-2-yl phosphorothioate","Molecular Formula":"C8H13N2O3PS","SMILES":"CCOP(=S)(OCC)OC1=CN=CC=N1","InChI":"InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3","InChIKey":"IRVDMKJLOCGUBJ-UHFFFAOYSA-N","Average Mass":248.24,"Monoisotopic Mass":248.03845}
{"CAS":"9012-42-4","Substance Name":"Adenylate cyclase"}
{"CAS":"78466-70-3","Substance Name":"4,8-Dihydro-1,3,8-trimethyl-4-phenylpyrazolo(3,4-b)(1,4)diazepine-5,7(1H,6H)dione","IUPAC Name":"1,3,8-Trimethyl-4-phenyl-4,8-dihydropyrazolo[3,4-b][1,4]diazepine-5,7(1H,6H)-dione","Molecular Formula":"C15H16N4O2","SMILES":"CN1N=C(C)C2=C1N(C)C(=O)CC(=O)N2C1=CC=CC=C1","InChI":"InChI=1S/C15H16N4O2/c1-10-14-15(18(3)16-10)17(2)12(20)9-13(21)19(14)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3","InChIKey":"BFWACMHTIVUWJS-UHFFFAOYSA-N","Average Mass":284.319,"Monoisotopic Mass":284.12733}
{"CAS":"2898-13-7","Substance Name":"Sulazepam","IUPAC Name":"7-Chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepine-2-thione","Molecular Formula":"C16H13ClN2S","SMILES":"CN1C2=CC=C(Cl)C=C2C(=NCC1=S)C1=CC=CC=C1","InChI":"InChI=1S/C16H13ClN2S/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","InChIKey":"MWGWTOPCKLQYEU-UHFFFAOYSA-N","Average Mass":300.8,"Monoisotopic Mass":300.0488}
{"CAS":"5367-84-0","Substance Name":"Clomegestone","Molecular Formula":"C22H29ClO3","SMILES":"[H][C@@]12C[C@@H](C)[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C22H29ClO3/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)24/h10-12,15-17,26H,5-9H2,1-4H3/t12-,15-,16+,17+,20-,21+,22+/m1/s1","InChIKey":"GQBSINXSPAZDSK-ROXMKHFISA-N","Average Mass":376.92,"Monoisotopic Mass":376.18052}
{"CAS":"122-39-4","Substance Name":"Diphenylamine","IUPAC Name":"N-Phenylaniline","Molecular Formula":"C12H11N","SMILES":"N(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H","InChIKey":"DMBHHRLKUKUOEG-UHFFFAOYSA-N","Average Mass":169.227,"Monoisotopic Mass":169.08915}
{"CAS":"668-10-0","Substance Name":"Ammiol","IUPAC Name":"7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo[3,2-g][1]benzopyran-5-one","Molecular Formula":"C14H12O6","SMILES":"COC1=C2OC(CO)=CC(=O)C2=C(OC)C2=C1OC=C2","InChI":"InChI=1S/C14H12O6/c1-17-11-8-3-4-19-12(8)14(18-2)13-10(11)9(16)5-7(6-15)20-13/h3-5,15H,6H2,1-2H3","InChIKey":"XSKZZVYURGCOGM-UHFFFAOYSA-N","Average Mass":276.244,"Monoisotopic Mass":276.06339}
{"CAS":"1345970-42-4","Substance Name":"RCS-8","IUPAC Name":"1-[1-(2-Cyclohexylethyl)-1H-indol-3-yl]-2-(2-methoxyphenyl)ethan-1-one","Molecular Formula":"C25H29NO2","SMILES":"COC1=CC=CC=C1CC(=O)C1=CN(CCC2CCCCC2)C2=CC=CC=C12","InChI":"InChI=1S/C25H29NO2/c1-28-25-14-8-5-11-20(25)17-24(27)22-18-26(23-13-7-6-12-21(22)23)16-15-19-9-3-2-4-10-19/h5-8,11-14,18-19H,2-4,9-10,15-17H2,1H3","InChIKey":"BSQFBMXCQIKYNI-UHFFFAOYSA-N","Average Mass":375.512,"Monoisotopic Mass":375.21983}
{"CAS":"2944-65-2","Substance Name":"Ferrous tartrate","IUPAC Name":"Iron(2+) (2R,3R)-2,3-dihydroxybutanedioate","Molecular Formula":"C4H4FeO6","SMILES":"[Fe++].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O6.Fe/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2/t1-,2-;/m1./s1","InChIKey":"OHZCFWMJMWFNFP-ZVGUSBNCSA-L","Average Mass":203.915,"Monoisotopic Mass":203.93572}
{"CAS":"12125-19-8","Substance Name":"Tungsten(VI) sulfide"}
{"CAS":"55-91-4","Substance Name":"Diisopropyl fluorophosphate","IUPAC Name":"Dipropan-2-yl phosphorofluoridate","Molecular Formula":"C6H14FO3P","SMILES":"CC(C)OP(F)(=O)OC(C)C","InChI":"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","InChIKey":"MUCZHBLJLSDCSD-UHFFFAOYSA-N","Average Mass":184.147,"Monoisotopic Mass":184.06646}
{"CAS":"667419-91-2","Substance Name":"O-2050","Molecular Formula":"C23H31NO4S","SMILES":"CC1=CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)C=C(CC#CCCCNS(C)(=O)=O)C=C1O","InChI":"InChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3/t18-,19-/m1/s1","InChIKey":"DJTGGIYZQHHLGJ-RTBURBONSA-N","Average Mass":417.56,"Monoisotopic Mass":417.19738}
{"CAS":"77779-60-3","Substance Name":"2-Phenyl-1,2-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one","IUPAC Name":"2-Phenyl-1,2-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one","Molecular Formula":"C16H11N3O","SMILES":"O=C1N(NC2=C1C=NC1=CC=CC=C21)C1=CC=CC=C1","InChI":"InChI=1S/C16H11N3O/c20-16-13-10-17-14-9-5-4-8-12(14)15(13)18-19(16)11-6-2-1-3-7-11/h1-10,18H","InChIKey":"XTYGFVVANLMBHE-UHFFFAOYSA-N","Average Mass":261.284,"Monoisotopic Mass":261.09021}
{"CAS":"2950-43-8","Substance Name":"Sulfuric acid, monoazanyl ester","IUPAC Name":"(Aminooxy)(hydroxy)dioxo-lambda~6~-sulfane","Molecular Formula":"H3NO4S","SMILES":"NOS(O)(=O)=O","InChI":"InChI=1S/H3NO4S/c1-5-6(2,3)4/h1H2,(H,2,3,4)","InChIKey":"DQPBABKTKYNPMH-UHFFFAOYSA-N","Average Mass":113.09,"Monoisotopic Mass":112.97828}
{"CAS":"17427-14-4","Substance Name":"Acetylglycinamide chloral hydrate","IUPAC Name":"N-Acetylglycine--2,2,2-trichloroethane-1,1-diol (1/1)","Molecular Formula":"C6H10Cl3NO5","SMILES":"OC(O)C(Cl)(Cl)Cl.CC(=O)NCC(O)=O","InChI":"InChI=1S/C4H7NO3.C2H3Cl3O2/c1-3(6)5-2-4(7)8;3-2(4,5)1(6)7/h2H2,1H3,(H,5,6)(H,7,8);1,6-7H","InChIKey":"SULCNWZLMZPENK-UHFFFAOYSA-N","Average Mass":282.5,"Monoisotopic Mass":280.96245}
{"CAS":"28872-28-8","Substance Name":"(8Z,10E,12Z)-8,10,12-Octadecatrienoic acid","Molecular Formula":"C18H30O2","SMILES":"CCCCC\\C=C/C=C/C=C\\CCCCCCC(O)=O","InChI":"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10-","InChIKey":"DQGMPXYVZZCNDQ-KDQYYBQISA-N","Average Mass":278.436,"Monoisotopic Mass":278.22458}
{"CAS":"872-50-4","Substance Name":"N-Methyl-2-pyrrolidone","IUPAC Name":"1-Methylpyrrolidin-2-one","Molecular Formula":"C5H9NO","SMILES":"CN1CCCC1=O","InChI":"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChIKey":"SECXISVLQFMRJM-UHFFFAOYSA-N","Average Mass":99.133,"Monoisotopic Mass":99.06841}
{"CAS":"231277-92-2","Substance Name":"Lapatinib","IUPAC Name":"N-{3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine","Molecular Formula":"C29H26ClFN4O4S","SMILES":"CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(NC3=CC=C(OCC4=CC(F)=CC=C4)C(Cl)=C3)N=CN=C2C=C1","InChI":"InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)","InChIKey":"BCFGMOOMADDAQU-UHFFFAOYSA-N","Average Mass":581.06,"Monoisotopic Mass":580.13473}
{"CAS":"126062-18-8","Substance Name":"Lobucavir","IUPAC Name":"2-Amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-3,9-dihydro-6H-purin-6-one","Molecular Formula":"C11H15N5O3","SMILES":"NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1C[C@H](CO)[C@H]1CO","InChI":"InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1","InChIKey":"GWFOVSGRNGAGDL-FSDSQADBSA-N","Average Mass":265.273,"Monoisotopic Mass":265.11749}
{"CAS":"57-94-3","Substance Name":"(+)-Tubocurarine chloride hydrochloride","IUPAC Name":"7',12'-Dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium chloride--hydrogen chloride (1/1/1)","Molecular Formula":"C37H42Cl2N2O6","SMILES":"Cl.[Cl-].COC1=CC2=C3[C@@H](CC4=CC(OC5=CC6=C(CCN(C)[C@H]6CC6=CC=C(OC3=C1O)C=C6)C=C5OC)=C(O)C=C4)[N+](C)(C)CC2","InChI":"InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1","InChIKey":"GXFZCDMWGMFGFL-KKXMJGKMSA-N","Average Mass":681.65,"Monoisotopic Mass":680.24199}
{"CAS":"5653-80-5","Substance Name":"Dextromethadone","Molecular Formula":"C21H27NO","SMILES":"CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1","InChIKey":"USSIQXCVUWKGNF-KRWDZBQOSA-N","Average Mass":309.453,"Monoisotopic Mass":309.20926}
{"CAS":"191617-94-4","Substance Name":"Kraton Liquid L 2203"}
{"CAS":"526-07-8","Substance Name":"Sesamolin","IUPAC Name":"5-{(1S,3aR,4R,6aR)-4-[(2H-1,3-Benzodioxol-5-yl)oxy]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2H-1,3-benzodioxole","Molecular Formula":"C20H18O7","SMILES":"C1OC2=C(O1)C=C(O[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3C1=CC3=C(OCO3)C=C1)C=C2","InChI":"InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1","InChIKey":"ZZMNWJVJUKMZJY-AFHBHXEDSA-N","Average Mass":370.357,"Monoisotopic Mass":370.10525}
{"CAS":"2415-28-3","Substance Name":"Chloroethynyl norgestrel","Molecular Formula":"C21H27ClO2","SMILES":"[H][C@@]12CC[C@@](O)(C#CCl)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H27ClO2/c1-2-20-9-7-17-16-6-4-15(23)13-14(16)3-5-18(17)19(20)8-10-21(20,24)11-12-22/h13,16-19,24H,2-10H2,1H3/t16-,17+,18+,19-,20-,21+/m0/s1","InChIKey":"MISOWVVRHHLGIK-ZUHHCLADSA-N","Average Mass":346.9,"Monoisotopic Mass":346.16996}
{"CAS":"115-07-1","Substance Name":"1-Propene","IUPAC Name":"Prop-1-ene","Molecular Formula":"C3H6","SMILES":"CC=C","InChI":"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3","InChIKey":"QQONPFPTGQHPMA-UHFFFAOYSA-N","Average Mass":42.081,"Monoisotopic Mass":42.04695}
{"CAS":"58546-54-6","Substance Name":"Gomisin A","IUPAC Name":"(6R,7R)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydro-11H-benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-6-ol","Molecular Formula":"C23H28O7","SMILES":"COC1=C(OC)C(OC)=C2C(C[C@@](C)(O)[C@H](C)CC3=C2C(OC)=C2OCOC2=C3)=C1","InChI":"InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1","InChIKey":"ZWRRJEICIPUPHZ-SFDCACGMSA-N","Average Mass":416.47,"Monoisotopic Mass":416.1835}
{"CAS":"2201-35-6","Substance Name":"4-MeO-PCP","IUPAC Name":"1-[1-(4-Methoxyphenyl)cyclohexyl]piperidine","Molecular Formula":"C18H27NO","SMILES":"COC1=CC=C(C=C1)C1(CCCCC1)N1CCCCC1","InChI":"InChI=1S/C18H27NO/c1-20-17-10-8-16(9-11-17)18(12-4-2-5-13-18)19-14-6-3-7-15-19/h8-11H,2-7,12-15H2,1H3","InChIKey":"MUZGGFNYVLGUFS-UHFFFAOYSA-N","Average Mass":273.42,"Monoisotopic Mass":273.20926}
{"CAS":"158876-82-5","Substance Name":"Rupatadine","IUPAC Name":"8-Chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine","Molecular Formula":"C26H26ClN3","SMILES":"CC1=CC(CN2CCC(CC2)=C2C3=C(CCC4=C2N=CC=C4)C=C(Cl)C=C3)=CN=C1","InChI":"InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3","InChIKey":"WUZYKBABMWJHDL-UHFFFAOYSA-N","Average Mass":415.97,"Monoisotopic Mass":415.18153}
{"CAS":"1313-59-3","Substance Name":"Sodium oxide","IUPAC Name":"Disodium oxide","Molecular Formula":"Na2O","SMILES":"[O--].[Na+].[Na+]","InChI":"InChI=1S/2Na.O/q2*+1;-2","InChIKey":"KKCBUQHMOMHUOY-UHFFFAOYSA-N","Average Mass":61.979,"Monoisotopic Mass":61.97445}
{"CAS":"67526-95-8","Substance Name":"Thapsigargin","IUPAC Name":"(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(Acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6-dimethyl-8-{[(3Z)-3-methylpent-3-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate","Molecular Formula":"C34H50O12","SMILES":"CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C\\C(C)=C/C)C=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC","InChI":"InChI=1S/C34H50O12/c1-8-11-12-13-14-16-26(37)44-29-23(42-27(38)17-20(4)10-3)18-22-28(29)32(6,46-21(5)35)19-24(43-25(36)15-9-2)34(41)30(22)45-31(39)33(34,7)40/h10,18,23-24,28-30,40-41H,8-9,11-17,19H2,1-7H3/b20-10-/t23-,24-,28+,29+,30-,32-,33+,34+/m0/s1","InChIKey":"PZFYWFWRXNLJEP-LKQWZXAZSA-N","Average Mass":650.762,"Monoisotopic Mass":650.33023}
{"CAS":"12082-08-5","Substance Name":"(eta6-Benzene)tricarbonylchromium","Molecular Formula":"C9H9CrO3","InChI":"InChI=1S/C6H6.3CHO.Cr/c1-2-4-6-5-3-1;3*1-2;/h1-6H;3*2H;","InChIKey":"OHIWRWDBTBCHFO-UHFFFAOYSA-N","Average Mass":217.164,"Monoisotopic Mass":216.99568}
{"CAS":"39416-48-3","Substance Name":"Pyridinium tribromide","IUPAC Name":"Pyridine--hydrogen bromide (1/3)","Molecular Formula":"C5H6Br3N","SMILES":"[Br-].BrBr.[H][N+]1=CC=CC=C1","InChI":"InChI=1S/C5H5N.Br2.BrH/c1-2-4-6-5-3-1;1-2;/h1-5H;;1H","InChIKey":"VDCLSGXZVUDARN-UHFFFAOYSA-N","Average Mass":319.822,"Monoisotopic Mass":316.80504}
{"CAS":"617-45-8","Substance Name":"DL-Aspartic acid","IUPAC Name":"Aspartic acid","Molecular Formula":"C4H7NO4","SMILES":"NC(CC(O)=O)C(O)=O","InChI":"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)","InChIKey":"CKLJMWTZIZZHCS-UHFFFAOYSA-N","Average Mass":133.103,"Monoisotopic Mass":133.03751}
{"CAS":"10161-34-9","Substance Name":"Trenbolone acetate","IUPAC Name":"3-Oxoestra-4,9,11-trien-17beta-yl acetate","Molecular Formula":"C20H24O3","SMILES":"CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C","InChI":"InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1","InChIKey":"CMRJPMODSSEAPL-FYQPLNBISA-N","Average Mass":312.409,"Monoisotopic Mass":312.17255}
{"CAS":"84-69-5","Substance Name":"Diisobutyl phthalate","IUPAC Name":"Bis(2-methylpropyl) benzene-1,2-dicarboxylate","Molecular Formula":"C16H22O4","SMILES":"CC(C)COC(=O)C1=C(C=CC=C1)C(=O)OCC(C)C","InChI":"InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3","InChIKey":"MGWAVDBGNNKXQV-UHFFFAOYSA-N","Average Mass":278.348,"Monoisotopic Mass":278.15181}
{"CAS":"6147-11-1","Substance Name":"Mangostin","IUPAC Name":"1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one","Molecular Formula":"C24H26O6","SMILES":"COC1=C(CC=C(C)C)C2=C(OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C2=O)C=C1O","InChI":"InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3","InChIKey":"GNRIZKKCNOBBMO-UHFFFAOYSA-N","Average Mass":410.466,"Monoisotopic Mass":410.17294}
{"CAS":"464213-10-3","Substance Name":"Ibipinabant","IUPAC Name":"(4S)-N-(4-Chlorobenzene-1-sulfonyl)-3-(4-chlorophenyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide","Molecular Formula":"C23H20Cl2N4O2S","SMILES":"CN=C(NS(=O)(=O)C1=CC=C(Cl)C=C1)N1C[C@@H](C(=N1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1","InChIKey":"AXJQVVLKUYCICH-OAQYLSRUSA-N","Average Mass":487.4,"Monoisotopic Mass":486.0684}
{"CAS":"6028-00-8","Substance Name":"1-Methyl-2,3,4,9-tetrahydro-7H-pyrido[3,4-b]indol-7-one","IUPAC Name":"1-Methyl-2,3,4,9-tetrahydro-7H-pyrido[3,4-b]indol-7-one","Molecular Formula":"C12H12N2O","SMILES":"CC1=C2NC3=CC(=O)C=CC3=C2CCN1","InChI":"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3","InChIKey":"CRQDWQWZCNKKAC-UHFFFAOYSA-N","Average Mass":200.241,"Monoisotopic Mass":200.09496}
{"CAS":"117417-64-8","Substance Name":"ageliferin","IUPAC Name":"N,N'-{[(4R,5R,6S)-2-Amino-4-(2-amino-1H-imidazol-5-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-5,6-diyl]bis(methylene)}bis(4-bromo-1H-pyrrole-2-carboxamide)","Molecular Formula":"C22H24Br2N10O2","SMILES":"NC1=NC=C(N1)[C@H]1[C@H](CNC(=O)C2=CC(Br)=CN2)[C@@H](CNC(=O)C2=CC(Br)=CN2)CC2=C1N=C(N)N2","InChI":"InChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9-,12-,17-/m1/s1","InChIKey":"DMMLTRAQSJWUHT-OGTWGDGJSA-N","Average Mass":620.31,"Monoisotopic Mass":618.04505}
{"CAS":"721928-91-2","Substance Name":"5-Deoxy-5-fluoro-D-ribofuranose 1-(dihydrogen phosphate)","Molecular Formula":"C5H10FO7P","SMILES":"O[C@H]1[C@@H](O)C(OP(O)(O)=O)O[C@@H]1CF","InChI":"InChI=1/C5H10FO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/s2","InChIKey":"LUQFMENCTWEBSQ-ZHZWXSSZNA-N","Average Mass":232.1,"Monoisotopic Mass":232.01482}
{"CAS":"15451-29-3","Substance Name":"2,2-Dimethyl-3-(dimethylamino)propiophenone","IUPAC Name":"3-(Dimethylamino)-2,2-dimethyl-1-phenylpropan-1-one","Molecular Formula":"C13H19NO","SMILES":"CN(C)CC(C)(C)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H19NO/c1-13(2,10-14(3)4)12(15)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3","InChIKey":"WKJYCZMXCFRIEO-UHFFFAOYSA-N","Average Mass":205.301,"Monoisotopic Mass":205.14666}
{"CAS":"12038-64-1","Substance Name":"Rhenium selenide (ReSe2)","IUPAC Name":"Bis(selenido)rhenium","Molecular Formula":"ReSe2","SMILES":"[Se]=[Re]=[Se]","InChI":"InChI=1S/Re.2Se","InChIKey":"CUYHGAIVHCHFIA-UHFFFAOYSA-N","Average Mass":344.149,"Monoisotopic Mass":346.78879}
{"CAS":"242478-37-1","Substance Name":"Solifenacin","IUPAC Name":"(3R)-1-Azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate","Molecular Formula":"C23H26N2O2","SMILES":"O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1","InChI":"InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1","InChIKey":"FBOUYBDGKBSUES-VXKWHMMOSA-N","Average Mass":362.473,"Monoisotopic Mass":362.19943}
{"CAS":"593-38-4","Substance Name":"(9Z,11E,13E,15Z)-9,11,13,15-Octadecatetraenoic acid","Molecular Formula":"C18H28O2","SMILES":"CC\\C=C/C=C/C=C/C=C\\CCCCCCCC(O)=O","InChI":"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-","InChIKey":"IJTNSXPMYKJZPR-ZSCYQOFPSA-N","Average Mass":276.42,"Monoisotopic Mass":276.20893}
{"CAS":"11121-48-5","Substance Name":"Bengal Rose"}
{"CAS":"70872-29-6","Substance Name":"Isoxanthohumol","Molecular Formula":"C21H22O5","SMILES":"[H][C@]1(CC(=O)C2=C(OC)C=C(O)C(CC=C(C)C)=C2O1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3/t18-/m0/s1","InChIKey":"YKGCBLWILMDSAV-SFHVURJKSA-N","Average Mass":354.402,"Monoisotopic Mass":354.14672}
{"CAS":"NOCAS_1015606","Substance Name":"Holmquistite"}
{"CAS":"6600-40-4","Substance Name":"L-Norvaline","IUPAC Name":"L-Norvaline","Molecular Formula":"C5H11NO2","SMILES":"[H][C@](N)(CCC)C(O)=O","InChI":"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","InChIKey":"SNDPXSYFESPGGJ-BYPYZUCNSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"8002-13-9","Substance Name":"Rapeseed oil"}
{"CAS":"13709-36-9","Substance Name":"Xenon fluoride (XeF2)","IUPAC Name":"Xenon(2+) difluoride","Molecular Formula":"F2Xe","SMILES":"F[Xe]F","InChI":"InChI=1S/F2Xe/c1-3-2","InChIKey":"IGELFKKMDLGCJO-UHFFFAOYSA-N","Average Mass":169.29,"Monoisotopic Mass":169.90096}
{"CAS":"NOCAS_1337080","Substance Name":"(6aR,9R)-N-Ethyl-7-methyl-N-(2,2,2-trifluoroethyl)-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide","Molecular Formula":"C20H22F3N3O","SMILES":"[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N(CC)CC(F)(F)F","InChI":"InChI=1S/C20H22F3N3O/c1-3-26(11-20(21,22)23)19(27)13-7-15-14-5-4-6-16-18(14)12(9-24-16)8-17(15)25(2)10-13/h4-7,9,13,17,24H,3,8,10-11H2,1-2H3/t13-,17-/m1/s1","InChIKey":"VAHPXTJQSWECIC-CXAGYDPISA-N","Average Mass":377.411,"Monoisotopic Mass":377.1715}
{"CAS":"15301-54-9","Substance Name":"2-Phenylcyclopentanamine","IUPAC Name":"2-Phenylcyclopentan-1-amine","Molecular Formula":"C11H15N","SMILES":"NC1CCCC1C1=CC=CC=C1","InChI":"InChI=1/C11H15N/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,12H2","InChIKey":"VNGYTYNUZHDMPP-UHFFFAOYSA-N","Average Mass":161.248,"Monoisotopic Mass":161.12045}
{"CAS":"6807-92-7","Substance Name":"Cucurbitine","IUPAC Name":"(3R)-3-Aminopyrrolidine-3-carboxylic acid","Molecular Formula":"C5H10N2O2","SMILES":"N[C@@]1(CCNC1)C(O)=O","InChI":"InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1","InChIKey":"DWAKXSZUASEUHH-RXMQYKEDSA-N","Average Mass":130.147,"Monoisotopic Mass":130.07423}
{"CAS":"963-39-3","Substance Name":"Demoxepam","IUPAC Name":"7-Chloro-4-oxo-5-phenyl-1,3-dihydro-2H-1,4lambda~5~-benzodiazepin-2-one","Molecular Formula":"C15H11ClN2O2","SMILES":"[O-][N+]1=C(C2=CC=CC=C2)C2=C(NC(=O)C1)C=CC(Cl)=C2","InChI":"InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)","InChIKey":"GGRWZBVSUZZMKS-UHFFFAOYSA-N","Average Mass":286.72,"Monoisotopic Mass":286.05091}
{"CAS":"181785-84-2","Substance Name":"Elvucitabine","IUPAC Name":"4-Amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2(1H)-one","Molecular Formula":"C9H10FN3O3","SMILES":"NC1=NC(=O)N(C=C1F)[C@H]1O[C@@H](CO)C=C1","InChI":"InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m1/s1","InChIKey":"HSBKFSPNDWWPSL-VDTYLAMSSA-N","Average Mass":227.195,"Monoisotopic Mass":227.07062}
{"CAS":"56433-44-4","Substance Name":"3-(9,10-Ethano-9,10-dihydro-9-anthryl)-1-methylamino-2-propanol","IUPAC Name":"1-(9,10-Ethanoanthracen-9(10H)-yl)-3-(methylamino)propan-2-ol","Molecular Formula":"C20H23NO","SMILES":"[H]C12CCC(CC(O)CNC)(C3=C1C=CC=C3)C1=C2C=CC=C1","InChI":"InChI=1/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3","InChIKey":"FDXQKWSTUZCCTM-UHFFFAOYSA-N","Average Mass":293.41,"Monoisotopic Mass":293.17796}
{"CAS":"7719-09-7","Substance Name":"Thionyl chloride","IUPAC Name":"Sulfurous dichloride","Molecular Formula":"Cl2OS","SMILES":"ClS(Cl)=O","InChI":"InChI=1S/Cl2OS/c1-4(2)3","InChIKey":"FYSNRJHAOHDILO-UHFFFAOYSA-N","Average Mass":118.96,"Monoisotopic Mass":117.90469}
{"CAS":"7757-82-6","Substance Name":"Sodium sulfate anhydrous","IUPAC Name":"Disodium sulfate","Molecular Formula":"Na2O4S","SMILES":"[Na+].[Na+].[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"PMZURENOXWZQFD-UHFFFAOYSA-L","Average Mass":142.04,"Monoisotopic Mass":141.93127}
{"CAS":"548-62-9","Substance Name":"Gentian Violet","IUPAC Name":"4-{Bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride","Molecular Formula":"C25H30ClN3","SMILES":"[Cl-].CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C","InChI":"InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1","InChIKey":"ZXJXZNDDNMQXFV-UHFFFAOYSA-M","Average Mass":407.99,"Monoisotopic Mass":407.21283}
{"CAS":"148260-92-8","Substance Name":"(-)-Sch 48461","IUPAC Name":"(3R,4S)-1,4-Bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one","Molecular Formula":"C26H27NO3","SMILES":"COC1=CC=C(C=C1)[C@@H]1[C@@H](CCCC2=CC=CC=C2)C(=O)N1C1=CC=C(OC)C=C1","InChI":"InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25-/m1/s1","InChIKey":"IMNTVVOUWFPRSB-JWQCQUIFSA-N","Average Mass":401.506,"Monoisotopic Mass":401.19909}
{"CAS":"1313-49-1","Substance Name":"Zinc nitride (Zn3N2)","Molecular Formula":"N2Zn3","SMILES":"[N-3].[N-3].[Zn++].[Zn++].[Zn++]","InChI":"InChI=1S/2N.3Zn/q2*-3;3*+2","InChIKey":"JSZNVLZIZDIJLM-UHFFFAOYSA-N","Average Mass":224.15,"Monoisotopic Mass":219.79357}
{"CAS":"5192-84-7","Substance Name":"Trengestone","Molecular Formula":"C21H25ClO2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)C=C[C@@]12C","InChI":"InChI=1S/C21H25ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h6,8,10-11,14-17H,4-5,7,9H2,1-3H3/t14-,15+,16-,17+,20+,21-/m0/s1","InChIKey":"USXVMPAWZOOYDE-OAYGGAORSA-N","Average Mass":344.88,"Monoisotopic Mass":344.15431}
{"CAS":"42971-09-5","Substance Name":"Vinpocetine","IUPAC Name":"Ethyl 3alpha,16alpha-eburnamenine-14-carboxylate","Molecular Formula":"C22H26N2O2","SMILES":"[H][C@]12N3CCC[C@@]1(CC)C=C(N1C4=C(C=CC=C4)C(CC3)=C21)C(=O)OCC","InChI":"InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1","InChIKey":"DDNCQMVWWZOMLN-IRLDBZIGSA-N","Average Mass":350.462,"Monoisotopic Mass":350.19943}
{"CAS":"1132-61-2","Substance Name":"4-Morpholinepropanesulfonic acid","IUPAC Name":"3-(Morpholin-4-yl)propane-1-sulfonic acid","Molecular Formula":"C7H15NO4S","SMILES":"OS(=O)(=O)CCCN1CCOCC1","InChI":"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)","InChIKey":"DVLFYONBTKHTER-UHFFFAOYSA-N","Average Mass":209.26,"Monoisotopic Mass":209.07218}
{"CAS":"68583-32-4","Substance Name":"Pseudomonas syringae"}
{"CAS":"3493-09-2","Substance Name":"[(2R,3S,5R)-5-(2-Amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate","Molecular Formula":"C10H15N5O10P2","SMILES":"[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])(C[C@@H]1O)N1C=NC2=C1N=C(N)NC2=O","InChI":"InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1","InChIKey":"CIKGWCTVFSRMJU-KVQBGUIXSA-N","Average Mass":427.203,"Monoisotopic Mass":427.02942}
{"CAS":"1056634-68-4","Substance Name":"N-(Cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide","Molecular Formula":"C23H22N6O2","SMILES":"O=C(NCC#N)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1","InChI":"InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)","InChIKey":"ZVHNDZWQTBEVRY-UHFFFAOYSA-N","Average Mass":414.469,"Monoisotopic Mass":414.18042}
{"CAS":"94978-16-2","Substance Name":"5-(Furan-3-yl)-7,9b,11a-trimethylhexahydro-3H-5,9a-epoxyfuro[3,4-f]pyrano[4,3,2-de][1]benzopyran-1,8(7H,10H)-dione","IUPAC Name":"(3aR,5S,6aR,7S,9aS,9bS,11aR)-5-(Furan-3-yl)-7,9b,11a-trimethylhexahydro-3H-5,9a-epoxyfuro[3,4-f]pyrano[4,3,2-de][1]benzopyran-1,8(7H,10H)-dione","Molecular Formula":"C20H22O7","SMILES":"[H][C@@]12C[C@@]3(O[C@@]45COC(=O)[C@]4(C)CC[C@@](OC(=O)[C@H]1C)(O3)[C@@]25C)C1=COC=C1","InChI":"InChI=1S/C20H22O7/c1-11-13-8-18(12-4-7-23-9-12)26-19-10-24-15(22)16(19,2)5-6-20(27-18,17(13,19)3)25-14(11)21/h4,7,9,11,13H,5-6,8,10H2,1-3H3/t11-,13+,16-,17-,18-,19-,20+/m0/s1","InChIKey":"MIZCOUBLUGPQEO-TWLIFTOHSA-N","Average Mass":374.389,"Monoisotopic Mass":374.13655}
{"CAS":"31362-50-2","Substance Name":"Bombesin"}
{"CAS":"13547-17-6","Substance Name":"Methylenediurea","IUPAC Name":"N,N'-Methylenediurea","Molecular Formula":"C3H8N4O2","SMILES":"NC(=O)NCNC(N)=O","InChI":"InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)","InChIKey":"KQVLODRFGIKJHZ-UHFFFAOYSA-N","Average Mass":132.123,"Monoisotopic Mass":132.06473}
{"CAS":"947371-30-4","Substance Name":"MK-9470","IUPAC Name":"N-{(2S,3S)-3-(3-Cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl}-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanamide","Molecular Formula":"C29H32FN3O3","SMILES":"C[C@H](NC(=O)C(C)(C)OC1=NC=C(C)C=C1)[C@@H](CC1=CC=C(OCCF)C=C1)C1=CC=CC(=C1)C#N","InChI":"InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1","InChIKey":"XIYPJXKEMLKFMD-HFZDXXHNSA-N","Average Mass":489.591,"Monoisotopic Mass":489.24277}
{"CAS":"301-12-2","Substance Name":"Oxydemeton-methyl","IUPAC Name":"S-[2-(Ethanesulfinyl)ethyl] O,O-dimethyl phosphorothioate","Molecular Formula":"C6H15O4PS2","SMILES":"CCS(=O)CCSP(=O)(OC)OC","InChI":"InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3","InChIKey":"PMCVMORKVPSKHZ-UHFFFAOYSA-N","Average Mass":246.28,"Monoisotopic Mass":246.01494}
{"CAS":"9012-36-6","Substance Name":"Sepharose"}
{"CAS":"5204-74-0","Substance Name":"Acetic acid, compd. with N,N-diethylethanamine (1:1)","IUPAC Name":"Acetic acid--N,N-diethylethanamine (1/1)","Molecular Formula":"C8H19NO2","SMILES":"CC(O)=O.CCN(CC)CC","InChI":"InChI=1S/C6H15N.C2H4O2/c1-4-7(5-2)6-3;1-2(3)4/h4-6H2,1-3H3;1H3,(H,3,4)","InChIKey":"AVBGNFCMKJOFIN-UHFFFAOYSA-N","Average Mass":161.245,"Monoisotopic Mass":161.14158}
{"CAS":"55623-37-5","Substance Name":"Oxaline","IUPAC Name":"(3E,7aS)-3-[(1H-Imidazol-5-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione","Molecular Formula":"C24H25N5O4","SMILES":"CON1C2=CC=CC=C2[C@]2(C=C(OC)C(=O)N3\\C(=C\\C4=CN=CN4)C(=O)NC123)C(C)(C)C=C","InChI":"InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24?/m1/s1","InChIKey":"SOHAVULMGIITDH-WNYKETQYSA-N","Average Mass":447.495,"Monoisotopic Mass":447.19065}
{"CAS":"7727-37-9","Substance Name":"Nitrogen","IUPAC Name":"Nitrogen","Molecular Formula":"N2","SMILES":"N#N","InChI":"InChI=1S/N2/c1-2","InChIKey":"IJGRMHOSHXDMSA-UHFFFAOYSA-N","Average Mass":28.014,"Monoisotopic Mass":28.00615}
{"CAS":"316189-66-9","Substance Name":"(7-Methyl-1-naphthyl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C26H27NO","SMILES":"CCCCCN1C(C)=C(C(=O)C2=CC=CC3=CC=C(C)C=C23)C2=CC=CC=C12","InChI":"InChI=1S/C26H27NO/c1-4-5-8-16-27-19(3)25(22-11-6-7-13-24(22)27)26(28)21-12-9-10-20-15-14-18(2)17-23(20)21/h6-7,9-15,17H,4-5,8,16H2,1-3H3","InChIKey":"HSGMJSSWGKDWNA-UHFFFAOYSA-N","Average Mass":369.508,"Monoisotopic Mass":369.20926}
{"CAS":"535-80-8","Substance Name":"3-Chlorobenzoic acid","IUPAC Name":"3-Chlorobenzoic acid","Molecular Formula":"C7H5ClO2","SMILES":"OC(=O)C1=CC=CC(Cl)=C1","InChI":"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","InChIKey":"LULAYUGMBFYYEX-UHFFFAOYSA-N","Average Mass":156.57,"Monoisotopic Mass":155.99781}
{"CAS":"89959-23-9","Substance Name":"Iron magnesium hydride (FeMg2H6)","Molecular Formula":"FeH6Mg2","SMILES":"[Mg++].[Mg++].[H-][Fe++]([H-])([H-])([H-])([H-])[H-]","InChI":"InChI=1S/Fe.2Mg.6H/q-4;2*+2;;;;;;","InChIKey":"HEGYAZZFPHCAHQ-UHFFFAOYSA-N","Average Mass":110.503,"Monoisotopic Mass":109.95197}
{"CAS":"12070-12-1","Substance Name":"Tungsten carbide"}
{"CAS":"911207-68-6","Substance Name":"8-Carboxamidocyclazocine","IUPAC Name":"(2S,6S,11R)-N-[2-([1,1'-Biphenyl]-4-yl)ethyl]-3-(cyclopropylmethyl)-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine-8-carboxamide","Molecular Formula":"C33H38N2O","SMILES":"[H][C@@]12CC3=CC=C(C=C3[C@@](C)(CCN1CC1CC1)C2C)C(=O)NCCC1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C33H38N2O/c1-23-31-21-28-14-15-29(20-30(28)33(23,2)17-19-35(31)22-25-8-9-25)32(36)34-18-16-24-10-12-27(13-11-24)26-6-4-3-5-7-26/h3-7,10-15,20,23,25,31H,8-9,16-19,21-22H2,1-2H3,(H,34,36)/t23?,31-,33-/m0/s1","InChIKey":"GZDNGLGWJBOMSN-AYHIUDCMSA-N","Average Mass":478.68,"Monoisotopic Mass":478.29841}
{"CAS":"917381-47-6","Substance Name":"Sipuleucel T"}
{"CAS":"497-15-4","Substance Name":"Tartronaldehyde","IUPAC Name":"Hydroxypropanedial","Molecular Formula":"C3H4O3","SMILES":"OC(C=O)C=O","InChI":"InChI=1S/C3H4O3/c4-1-3(6)2-5/h1-3,6H","InChIKey":"NVXLIZQNSVLKPO-UHFFFAOYSA-N","Average Mass":88.062,"Monoisotopic Mass":88.01604}
{"CAS":"148-25-4","Substance Name":"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","IUPAC Name":"4,5-Dihydroxynaphthalene-2,7-disulfonic acid","Molecular Formula":"C10H8O8S2","SMILES":"OC1=CC(=CC2=CC(=CC(O)=C12)S(O)(=O)=O)S(O)(=O)=O","InChI":"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","InChIKey":"HLVXFWDLRHCZEI-UHFFFAOYSA-N","Average Mass":320.29,"Monoisotopic Mass":319.96606}
{"CAS":"1404-15-5","Substance Name":"Nogalamycin","IUPAC Name":"Methyl (2R,3S,4R,5R,6R,11S,13S,14R)-11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-3,4,5,6,9,11,12,13,14,16-\ndecahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-14-carboxylate","Molecular Formula":"C39H49NO16","SMILES":"[H][C@@]1(O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)C3=CC4=C(C(O)=C23)C(=O)C2=C(C4=O)C3=C(C=C2O)[C@@]2(C)O[C@@]([H])(O3)[C@@H](O)[C@@H]([C@H]2O)N(C)C)O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]1OC","InChI":"InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1","InChIKey":"KGTDRFCXGRULNK-JYOBTZKQSA-N","Average Mass":787.812,"Monoisotopic Mass":787.30513}
{"CAS":"304-84-7","Substance Name":"Ethamivan","IUPAC Name":"N,N-Diethyl-4-hydroxy-3-methoxybenzamide","Molecular Formula":"C12H17NO3","SMILES":"CCN(CC)C(=O)C1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3","InChIKey":"BQJODPIMMWWMFC-UHFFFAOYSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"426-13-1","Substance Name":"Fluorometholone","IUPAC Name":"9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H29FO4","SMILES":"C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12","InChI":"InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1","InChIKey":"FAOZLTXFLGPHNG-KNAQIMQKSA-N","Average Mass":376.468,"Monoisotopic Mass":376.20499}
{"CAS":"124-43-6","Substance Name":"Carbamide peroxide","IUPAC Name":"Hydrogen peroxide--urea (1/1)","Molecular Formula":"CH6N2O3","SMILES":"OO.NC(N)=O","InChI":"InChI=1S/CH4N2O.H2O2/c2-1(3)4;1-2/h(H4,2,3,4);1-2H","InChIKey":"AQLJVWUFPCUVLO-UHFFFAOYSA-N","Average Mass":94.07,"Monoisotopic Mass":94.03784}
{"CAS":"156311-83-0","Substance Name":"Tri(pyrrolidin-1-yl)[(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxy]phosphanium hexafluoridophosphate(1-)","IUPAC Name":"Tri(pyrrolidin-1-yl)[(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxy]phosphanium hexafluoridophosphate(1-)","Molecular Formula":"C17H27F6N7OP2","SMILES":"F[P-](F)(F)(F)(F)F.C1CCN(C1)[P+](ON1N=NC2=C1N=CC=C2)(N1CCCC1)N1CCCC1","InChI":"InChI=1S/C17H27N7OP.F6P/c1-2-11-21(10-1)26(22-12-3-4-13-22,23-14-5-6-15-23)25-24-17-16(19-20-24)8-7-9-18-17;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1","InChIKey":"CBZAHNDHLWAZQC-UHFFFAOYSA-N","Average Mass":521.389,"Monoisotopic Mass":521.16565}
{"CAS":"144598-75-4","Substance Name":"Paliperidone","IUPAC Name":"3-{2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one","Molecular Formula":"C23H27FN4O3","SMILES":"CC1=C(CCN2CCC(CC2)C2=NOC3=CC(F)=CC=C23)C(=O)N2CCCC(O)C2=N1","InChI":"InChI=1/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3","InChIKey":"PMXMIIMHBWHSKN-UHFFFAOYSA-N","Average Mass":426.492,"Monoisotopic Mass":426.20672}
{"CAS":"139713-81-8","Substance Name":"Yunnanxane","IUPAC Name":"(2R,10R,14S)-2,5,10-Tris(acetyloxy)-1beta,3beta,8alpha-taxa-4(20),11-dien-14-yl (2R,3S)-3-hydroxy-2-methylbutanoate","Molecular Formula":"C31H46O9","SMILES":"[H][C@@](C)(O)[C@@]([H])(C)C(=O)O[C@@]1([H])CC(C)=C2[C@@]([H])(C[C@@]3(C)CCC([H])(OC(C)=O)C(=C)[C@]3([H])[C@@]([H])(OC(C)=O)[C@]1([H])C2(C)C)OC(C)=O","InChI":"InChI=1S/C31H46O9/c1-15-13-23(40-29(36)16(2)18(4)32)27-28(39-21(7)35)26-17(3)22(37-19(5)33)11-12-31(26,10)14-24(38-20(6)34)25(15)30(27,8)9/h16,18,22-24,26-28,32H,3,11-14H2,1-2,4-10H3/t16-,18+,22?,23+,24-,26-,27-,28-,31-/m1/s1","InChIKey":"FMPIEMVVEJGMCY-HROBNECESA-N","Average Mass":562.7,"Monoisotopic Mass":562.31418}
{"CAS":"9002-93-1","Substance Name":"Triton X 100","IUPAC Name":"alpha-[4-(2,4,4-Trimethylpentan-2-yl)phenyl]-omega-hydroxypoly(oxyethane-1,2-diyl)","Molecular Formula":"(C2H4O)nC14H22O","SMILES":"CC(C)(C)CC(C)(C)C1=CC=C(OCCO)C=C1 |c:16,t:8,10,lp:12:2,15:2,Sg:n:12,13,14::ht|","InChI":"InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3"}
{"CAS":"211914-51-1","Substance Name":"Dabigatran","IUPAC Name":"N-{2-[(4-Carbamimidoylanilino)methyl]-1-methyl-1H-benzimidazole-5-carbonyl}-N-pyridin-2-yl-beta-alanine","Molecular Formula":"C25H25N7O3","SMILES":"CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)N(CCC(O)=O)C1=CC=CC=N1","InChI":"InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)","InChIKey":"YBSJFWOBGCMAKL-UHFFFAOYSA-N","Average Mass":471.521,"Monoisotopic Mass":471.20189}
{"CAS":"842133-18-0","Substance Name":"Canagliflozin","IUPAC Name":"(1S)-1,5-Anhydro-1-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-D-glucitol","Molecular Formula":"C24H25FO5S","SMILES":"CC1=C(CC2=CC=C(S2)C2=CC=C(F)C=C2)C=C(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1","InChIKey":"XTNGUQKDFGDXSJ-ZXGKGEBGSA-N","Average Mass":444.52,"Monoisotopic Mass":444.14067}
{"CAS":"461703-02-6","Substance Name":"Tetrakis[mu3-[tris(1,1-dimethylethyl)silanolato]]tetra-sodium","IUPAC Name":"Sodium tri-tert-butylsilanolate","Molecular Formula":"C48H108Na4O4Si4","SMILES":"[Na+].[Na+].[Na+].[Na+].CC(C)(C)[Si]([O-])(C(C)(C)C)C(C)(C)C.CC(C)(C)[Si]([O-])(C(C)(C)C)C(C)(C)C.CC(C)(C)[Si]([O-])(C(C)(C)C)C(C)(C)C.CC(C)(C)[Si]([O-])(C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/4C12H27OSi.4Na/c4*1-10(2,3)14(13,11(4,5)6)12(7,8)9;;;;/h4*1-9H3;;;;/q4*-1;4*+1","InChIKey":"KDXXRZKZNDGSDA-UHFFFAOYSA-N","Average Mass":953.687,"Monoisotopic Mass":952.69155}
{"CAS":"40391-99-9","Substance Name":"Pamidronic acid","IUPAC Name":"(3-Amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)","Molecular Formula":"C3H11NO7P2","SMILES":"NCCC(O)(P(O)(O)=O)P(O)(O)=O","InChI":"InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)","InChIKey":"WRUUGTRCQOWXEG-UHFFFAOYSA-N","Average Mass":235.069,"Monoisotopic Mass":235.00108}
{"CAS":"NOCAS_1028421","Substance Name":"8-Chloro-3-(methoxymethyl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one","Molecular Formula":"C14H14ClN3O2","SMILES":"COCC1=C2CN(C)C(=O)C3=C(C=CC(Cl)=C3)N2C=N1","InChI":"InChI=1S/C14H14ClN3O2/c1-17-6-13-11(7-20-2)16-8-18(13)12-4-3-9(15)5-10(12)14(17)19/h3-5,8H,6-7H2,1-2H3","InChIKey":"FXIDXTIMKAEBGY-UHFFFAOYSA-N","Average Mass":291.74,"Monoisotopic Mass":291.07745}
{"CAS":"1034-11-3","Substance Name":"1,4-Dibenzylpiperazine","IUPAC Name":"1,4-Dibenzylpiperazine","Molecular Formula":"C18H22N2","SMILES":"C(N1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C18H22N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-10H,11-16H2","InChIKey":"YPUGLZQRXQQCSX-UHFFFAOYSA-N","Average Mass":266.388,"Monoisotopic Mass":266.1783}
{"CAS":"27546-07-2","Substance Name":"Ammonium molybdenum oxide ((NH4)2Mo2O7)"}
{"CAS":"70021-34-0","Substance Name":"alpha-D-Glucuronic acid","Molecular Formula":"C6H10O7","SMILES":"O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1","InChIKey":"AEMOLEFTQBMNLQ-WAXACMCWSA-N","Average Mass":194.139,"Monoisotopic Mass":194.04265}
{"CAS":"100-09-4","Substance Name":"4-Anisic acid","IUPAC Name":"4-Methoxybenzoic acid","Molecular Formula":"C8H8O3","SMILES":"COC1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","InChIKey":"ZEYHEAKUIGZSGI-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"7440-45-1","Substance Name":"Cerium","IUPAC Name":"Cerium","Molecular Formula":"Ce","SMILES":"[Ce]","InChI":"InChI=1S/Ce","InChIKey":"GWXLDORMOJMVQZ-UHFFFAOYSA-N","Average Mass":140.116,"Monoisotopic Mass":139.90544}
{"CAS":"487-49-0","Substance Name":"Ononetin","IUPAC Name":"1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)ethan-1-one","Molecular Formula":"C15H14O4","SMILES":"COC1=CC=C(CC(=O)C2=C(O)C=C(O)C=C2)C=C1","InChI":"InChI=1S/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3","InChIKey":"XHBZOAYMBBUURD-UHFFFAOYSA-N","Average Mass":258.273,"Monoisotopic Mass":258.08921}
{"CAS":"1379686-29-9","Substance Name":"SR9011","Molecular Formula":"C23H31ClN4O3S","SMILES":"CCCCCNC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1","InChI":"InChI=1/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)","InChIKey":"PPUYOYQTTWJTIU-UHFFFAOYNA-N","Average Mass":479.04,"Monoisotopic Mass":478.18054}
{"CAS":"137361-05-8","Substance Name":"(2S)-2-Amino-5-(N'-propylcarbamimidamido)pentanoic acid","IUPAC Name":"N~5~-(N-Propylcarbamimidoyl)-L-ornithine","Molecular Formula":"C9H20N4O2","SMILES":"CCCNC(=N)NCCC[C@H](N)C(O)=O","InChI":"InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1","InChIKey":"AOMXURITGZJPKB-ZETCQYMHSA-N","Average Mass":216.285,"Monoisotopic Mass":216.15863}
{"CAS":"84845-75-0","Substance Name":"Niperotidine","IUPAC Name":"N~1~-[(2H-1,3-Benzodioxol-5-yl)methyl]-N'~1~-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-nitroethene-1,1-diamine","Molecular Formula":"C20H26N4O5S","SMILES":"CN(C)CC1=CC=C(CSCCNC(NCC2=CC=C3OCOC3=C2)=C[N+]([O-])=O)O1","InChI":"InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3","InChIKey":"HXRSXEDVVARPHP-UHFFFAOYSA-N","Average Mass":434.51,"Monoisotopic Mass":434.16239}
{"CAS":"89359-21-7","Substance Name":"Gold(1+) 2,4,6-trimethylbenzenide","IUPAC Name":"Gold(1+) 2,4,6-trimethylbenzen-1-ide","Molecular Formula":"C9H11Au","SMILES":"[Au+].CC1=CC(C)=[C-]C(C)=C1","InChI":"InChI=1S/C9H11.Au/c1-7-4-8(2)6-9(3)5-7;/h4-5H,1-3H3;/q-1;+1","InChIKey":"IILRHERWXQDKEP-UHFFFAOYSA-N","Average Mass":316.154,"Monoisotopic Mass":316.05264}
{"CAS":"22120-39-4","Substance Name":"N,N,5-Trimethyl-1H-indole-3-ethanamine","IUPAC Name":"N,N-Dimethyl-2-(5-methyl-1H-indol-3-yl)ethan-1-amine","Molecular Formula":"C13H18N2","SMILES":"CN(C)CCC1=CNC2=C1C=C(C)C=C2","InChI":"InChI=1S/C13H18N2/c1-10-4-5-13-12(8-10)11(9-14-13)6-7-15(2)3/h4-5,8-9,14H,6-7H2,1-3H3","InChIKey":"NCGJLYBZSJSCIC-UHFFFAOYSA-N","Average Mass":202.301,"Monoisotopic Mass":202.147}
{"CAS":"2595431-59-5","Substance Name":"4-HO-EPT","Molecular Formula":"C15H22N2O","SMILES":"CCCN(CC)CCC1=CNC2=CC=CC(O)=C12","InChI":"InChI=1S/C15H22N2O/c1-3-9-17(4-2)10-8-12-11-16-13-6-5-7-14(18)15(12)13/h5-7,11,16,18H,3-4,8-10H2,1-2H3","InChIKey":"JQELEPKHBXEAHR-UHFFFAOYSA-N","Average Mass":246.354,"Monoisotopic Mass":246.17321}
{"CAS":"4191-73-5","Substance Name":"Isopropylparaben","IUPAC Name":"Propan-2-yl 4-hydroxybenzoate","Molecular Formula":"C10H12O3","SMILES":"CC(C)OC(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3","InChIKey":"CMHMMKSPYOOVGI-UHFFFAOYSA-N","Average Mass":180.203,"Monoisotopic Mass":180.07864}
{"CAS":"68037-01-4","Substance Name":"1-Decene, homopolymer, hydrogenated"}
{"CAS":"NOCAS_1045311","Substance Name":"PipISB","Molecular Formula":"C27H26FN3O3S","SMILES":"FC1=CC=C(CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N2C=C(N3CCCCC3)C3=C2C=CC=C3)C=C1","InChI":"InChI=1S/C27H26FN3O3S/c28-22-12-8-20(9-13-22)18-29-27(32)21-10-14-23(15-11-21)35(33,34)31-19-26(30-16-4-1-5-17-30)24-6-2-3-7-25(24)31/h2-3,6-15,19H,1,4-5,16-18H2,(H,29,32)","InChIKey":"RXTQWWFLLRSBCM-UHFFFAOYSA-N","Average Mass":491.58,"Monoisotopic Mass":491.16789}
{"CAS":"286456-42-6","Substance Name":"L 838417","IUPAC Name":"7-tert-Butyl-3-(2,5-difluorophenyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy][1,2,4]triazolo[4,3-b]pyridazine","Molecular Formula":"C19H19F2N7O","SMILES":"CN1N=CN=C1COC1=NN2C(C=C1C(C)(C)C)=NN=C2C1=C(F)C=CC(F)=C1","InChI":"InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3","InChIKey":"BQDUNOMMYOKHEP-UHFFFAOYSA-N","Average Mass":399.406,"Monoisotopic Mass":399.16192}
{"CAS":"25161-41-5","Substance Name":"Acevaltrate","IUPAC Name":"(1S,2'R,6S,7aS)-4-[(Acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate","Molecular Formula":"C24H32O10","SMILES":"CC(C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@@H]12","InChI":"InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1","InChIKey":"FWKBQAVMKVZEOT-STCFVSJZSA-N","Average Mass":480.51,"Monoisotopic Mass":480.19955}
{"CAS":"NOCAS_1319355","Substance Name":"Decamethyldizincocene"}
{"CAS":"1270138-40-3","Substance Name":"(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)-methanone","Molecular Formula":"C22H30N4O","SMILES":"CC(C)CCNC1=NC=CC=C1C(=O)N1CCN(CC2=CC=CC=C2)CC1","InChI":"InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)","InChIKey":"DYTOQURYRYYNOR-UHFFFAOYSA-N","Average Mass":366.509,"Monoisotopic Mass":366.24196}
{"CAS":"483-17-0","Substance Name":"Cephaeline","IUPAC Name":"7',10,11-Trimethoxyemetan-6'-ol","Molecular Formula":"C28H38N2O4","SMILES":"[H][C@]1(C[C@H]2C[C@]3([H])N(CCC4=CC(OC)=C(OC)C=C34)C[C@@H]2CC)NCCC2=CC(O)=C(OC)C=C12","InChI":"InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1","InChIKey":"DTGZHCFJNDAHEN-OZEXIGSWSA-N","Average Mass":466.622,"Monoisotopic Mass":466.28316}
{"CAS":"2894-67-9","Substance Name":"Delorazepam","IUPAC Name":"7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H10Cl2N2O","SMILES":"ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1","InChI":"InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)","InChIKey":"CHIFCDOIPRCHCF-UHFFFAOYSA-N","Average Mass":305.16,"Monoisotopic Mass":304.01702}
{"CAS":"4092-66-4","Substance Name":"Hirsutidin","IUPAC Name":"3,5-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1-benzopyran-1-ium chloride","Molecular Formula":"C18H17ClO7","SMILES":"[Cl-].COC1=CC2=C(C=C(O)C(=[O+]2)C2=CC(OC)=C(O)C(OC)=C2)C(O)=C1","InChI":"InChI=1S/C18H16O7.ClH/c1-22-10-6-12(19)11-8-13(20)18(25-14(11)7-10)9-4-15(23-2)17(21)16(5-9)24-3;/h4-8H,1-3H3,(H2-,19,20,21);1H","InChIKey":"BWNSFYNNVUCDDV-UHFFFAOYSA-N","Average Mass":380.78,"Monoisotopic Mass":380.06628}
{"CAS":"729-99-7","Substance Name":"Sulfamoxole","IUPAC Name":"4-Amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzene-1-sulfonamide","Molecular Formula":"C11H13N3O3S","SMILES":"CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1","InChI":"InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)","InChIKey":"CYFLXLSBHQBMFT-UHFFFAOYSA-N","Average Mass":267.3,"Monoisotopic Mass":267.06776}
{"CAS":"67-97-0","Substance Name":"Vitamin D3","IUPAC Name":"(3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-ol","Molecular Formula":"C27H44O","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1","InChIKey":"QYSXJUFSXHHAJI-YRZJJWOYSA-N","Average Mass":384.648,"Monoisotopic Mass":384.33922}
{"CAS":"113957-09-8","Substance Name":"Cebaracetam","IUPAC Name":"4-{[4-(4-Chlorophenyl)-2-oxopyrrolidin-1-yl]acetyl}piperazin-2-one","Molecular Formula":"C16H18ClN3O3","SMILES":"ClC1=CC=C(C=C1)C1CN(CC(=O)N2CCNC(=O)C2)C(=O)C1","InChI":"InChI=1/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)","InChIKey":"QPKMIYNBZGPJAR-UHFFFAOYSA-N","Average Mass":335.79,"Monoisotopic Mass":335.10367}
{"CAS":"115566-02-4","Substance Name":"Bistramide A","Molecular Formula":"C40H68N2O8","SMILES":"CC=CC(=O)CC1CCC(C)C(CC(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)C=C(C)C(C)O)O3)CCC2C)O1","InChI":"InChI=1/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)","InChIKey":"HXZRMADPDYFMEB-UHFFFAOYNA-N","Average Mass":704.99,"Monoisotopic Mass":704.49757}
{"CAS":"89-52-1","Substance Name":"Benzoic acid, 2-(acetylamino)-","IUPAC Name":"2-Acetamidobenzoic acid","Molecular Formula":"C9H9NO3","SMILES":"CC(=O)NC1=CC=CC=C1C(O)=O","InChI":"InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)","InChIKey":"QSACCXVHEVWNMX-UHFFFAOYSA-N","Average Mass":179.175,"Monoisotopic Mass":179.05824}
{"CAS":"484-20-8","Substance Name":"5-Methoxypsoralen","IUPAC Name":"4-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one","Molecular Formula":"C12H8O4","SMILES":"COC1=C2C=COC2=CC2=C1C=CC(=O)O2","InChI":"InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3","InChIKey":"BGEBZHIAGXMEMV-UHFFFAOYSA-N","Average Mass":216.192,"Monoisotopic Mass":216.04226}
{"CAS":"158394-29-7","Substance Name":"Olympiadane","Molecular Formula":"C216H228F72N12O30P12","SMILES":"F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.C1C2=CC=C(C[N+]3=CC=C(C=C3)C3=CC=[N+](CC4=CC=C(C[N+]5=CC=C(C=C5)C5=CC=[N+]1C=C5)C=C4)C=C3)C=C2.C1C2=CC=C(C[N+]3=CC=C(C=C3)C3=CC=[N+](CC4=CC=C(C[N+]5=CC=C(C=C5)C5=CC=[N+]1C=C5)C=C4)C=C3)C=C2.C1C2=CC=C(C[N+]3=CC=C(C=C3)C3=CC=[N+](CC4=CC=C(C[N+]5=CC=C(C=C5)C5=CC=[N+]1C=C5)C=C4)C=C3)C=C2.C1COCCOC2=CC=CC3=C2C=CC=C3OCCOCCOCCOCCOC2=CC=CC3=C2C=CC=C3OCCOCCOCCOCCOC2=CC=CC3=C2C=CC=C3OCCOCCO1.C1COCCOC2=CC=CC3=C2C=CC=C3OCCOCCOCCOCCOC2=CC=CC3=C2C=CC=C3OCCOCCOCCOCCOC2=CC=CC3=C2C=CC=C3OCCOCCO1","InChI":"InChI=1S/2C54H66O15.3C36H32N4.12F6P/c2*1-7-43-44-8-2-14-50(43)65-38-32-59-26-20-56-22-28-61-34-40-67-52-16-5-12-48-47(52)11-6-18-54(48)69-42-36-63-30-24-57-23-29-62-35-41-68-53-17-4-9-45-46(53)10-3-15-51(45)66-39-33-60-27-21-55-19-25-58-31-37-64-49(44)13-1;3*1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;12*1-7(2,3,4,5)6/h2*1-18H,19-42H2;3*1-24H,25-28H2;;;;;;;;;;;;/q;;3*+4;12*-1","InChIKey":"ROLRJLKBOAVDIY-UHFFFAOYSA-N","Average Mass":5211.824,"Monoisotopic Mass":5209.23861}
{"CAS":"598-55-0","Substance Name":"Methyl carbamate","IUPAC Name":"Methyl carbamate","Molecular Formula":"C2H5NO2","SMILES":"COC(N)=O","InChI":"InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)","InChIKey":"GTCAXTIRRLKXRU-UHFFFAOYSA-N","Average Mass":75.067,"Monoisotopic Mass":75.03203}
{"CAS":"9063-57-4","Substance Name":"Tuftsin","Molecular Formula":"C21H40N8O6","SMILES":"C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O","InChI":"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1","InChIKey":"IESDGNYHXIOKRW-YXMSTPNBSA-N","Average Mass":500.601,"Monoisotopic Mass":500.30708}
{"CAS":"24557-79-7","Substance Name":"DL-Iditol","Molecular Formula":"C6H14O6","SMILES":"OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO","InChI":"InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/s2","InChIKey":"FBPFZTCFMRRESA-TVVWQFAONA-N","Average Mass":182.172,"Monoisotopic Mass":182.07904}
{"CAS":"121588-75-8","Substance Name":"Amesergide","IUPAC Name":"N-Cyclohexyl-6-methyl-1-(propan-2-yl)ergoline-8beta-carboxamide","Molecular Formula":"C25H35N3O","SMILES":"CC(C)N1C=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)NC3CCCCC3)C3=C2C1=CC=C3","InChI":"InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21-,23-/m1/s1","InChIKey":"KEMOOQHMCGCZKH-JMUQELJHSA-N","Average Mass":393.575,"Monoisotopic Mass":393.27801}
{"CAS":"190977-41-4","Substance Name":"Oblimersen sodium","Molecular Formula":"C172H221N62O91P17S17","SMILES":"CC1=CN([C@H]2C[C@H](O)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3CO)N3C=C(C)C(=O)NC3=O)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C3N=C(N)NC4=O)N3C=CC(N)=NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=C(C)C(=O)NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=CC(N)=NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=NC4=C(N)N=CN=C34)O2)C(=O)NC1=O","InChI":"InChI=1S/C172H221N62O91P17S17/c1-69-39-225(169(253)213-149(69)237)117-21-73(236)92(292-117)44-274-326(257,343)320-85-33-129(229-63-191-135-141(181)187-61-189-143(135)229)303-103(85)55-285-332(263,349)314-79-27-122(221-17-9-113(177)201-165(221)249)295-95(79)47-278-330(261,347)312-78-26-121(220-16-8-112(176)200-164(220)248)298-98(78)50-280-338(269,355)322-87-35-131(231-65-193-137-145(231)205-157(183)209-153(137)241)305-105(87)57-287-334(265,351)316-81-29-124(223-19-11-115(179)203-167(223)251)299-99(81)51-281-339(270,356)323-88-36-132(232-66-194-138-146(232)206-158(184)210-154(138)242)307-107(88)59-289-337(268,354)319-84-32-128(228-42-72(4)152(240)216-172(228)256)302-102(84)54-284-341(272,358)325-90-38-134(234-68-196-140-148(234)208-160(186)212-156(140)244)306-106(90)58-288-335(266,352)317-82-30-125(224-20-12-116(180)204-168(224)252)300-100(82)52-282-340(271,357)324-89-37-133(233-67-195-139-147(233)207-159(185)211-155(139)243)308-108(89)60-290-342(273,359)321-86-34-130(230-64-192-136-142(182)188-62-190-144(136)230)304-104(86)56-286-333(264,350)315-80-28-123(222-18-10-114(178)202-166(222)250)296-96(80)48-277-328(259,345)310-76-24-119(218-14-6-110(174)198-162(218)246)294-94(76)46-276-329(260,346)311-77-25-120(219-15-7-111(175)199-163(219)247)297-97(77)49-279-336(267,353)318-83-31-127(227-41-71(3)151(239)215-171(227)255)301-101(83)53-283-331(262,348)313-75-23-118(217-13-5-109(173)197-161(217)245)293-93(75)45-275-327(258,344)309-74-22-126(291-91(74)43-235)226-40-70(2)150(238)214-170(226)254/h5-20,39-42,61-68,73-108,117-134,235-236H,21-38,43-60H2,1-4H3,(H,257,343)(H,258,344)(H,259,345)(H,260,346)(H,261,347)(H,262,348)(H,263,349)(H,264,350)(H,265,351)(H,266,352)(H,267,353)(H,268,354)(H,269,355)(H,270,356)(H,271,357)(H,272,358)(H,273,359)(H2,173,197,245)(H2,174,198,246)(H2,175,199,247)(H2,176,200,248)(H2,177,201,249)(H2,178,202,250)(H2,179,203,251)(H2,180,204,252)(H2,181,187,189)(H2,182,188,190)(H,213,237,253)(H,214,238,254)(H,215,239,255)(H,216,240,256)(H3,183,205,209,241)(H3,184,206,210,242)(H3,185,207,211,243)(H3,186,208,212,244)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,326?,327?,328?,329?,330?,331?,332?,333?,334?,335?,336?,337?,338?,339?,340?,341?,342?/m0/s1","InChIKey":"MIMNFCVQODTQDP-NDLVEFNKSA-N","Average Mass":5684.58,"Monoisotopic Mass":5680.53632}
{"CAS":"13907-47-6","Substance Name":"Dichromate","IUPAC Name":"mu-Oxido(hexaoxido)dichromate(4-)","Molecular Formula":"Cr2O7","SMILES":"[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O","InChI":"InChI=1S/2Cr.7O/q;;;;;;;2*-1","InChIKey":"SOCTUWSJJQCPFX-UHFFFAOYSA-N","Average Mass":215.986,"Monoisotopic Mass":215.84651}
{"CAS":"4238-85-1","Substance Name":"1-Methyllysergic acid diethylamide","IUPAC Name":"N,N-Diethyl-1,6-dimethyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C21H27N3O","SMILES":"[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N(CC)CC","InChI":"InChI=1S/C21H27N3O/c1-5-24(6-2)21(25)15-10-17-16-8-7-9-18-20(16)14(12-22(18)3)11-19(17)23(4)13-15/h7-10,12,15,19H,5-6,11,13H2,1-4H3/t15-,19-/m1/s1","InChIKey":"VQZYKSWQIQANKB-DNVCBOLYSA-N","Average Mass":337.467,"Monoisotopic Mass":337.21541}
{"CAS":"27367-90-4","Substance Name":"N-{4-[4-(4-Fluorophenyl)piperazin-1-yl]butan-2-yl}pyridine-3-carboxamide","IUPAC Name":"N-{4-[4-(4-Fluorophenyl)piperazin-1-yl]butan-2-yl}pyridine-3-carboxamide","Molecular Formula":"C20H25FN4O","SMILES":"CC(CCN1CCN(CC1)C1=CC=C(F)C=C1)NC(=O)C1=CN=CC=C1","InChI":"InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)","InChIKey":"RSKQGBFMNPDPLR-UHFFFAOYSA-N","Average Mass":356.445,"Monoisotopic Mass":356.20124}
{"CAS":"1794-86-1","Substance Name":"Carbonimidic dichloride, hydroxy-","IUPAC Name":"Hydroxycarbonimidoyl","Molecular Formula":"CHCl2NO","SMILES":"ON=C(Cl)Cl","InChI":"InChI=1S/CHCl2NO/c2-1(3)4-5/h5H","InChIKey":"JIRJHEXNDQBKRZ-UHFFFAOYSA-N","Average Mass":113.93,"Monoisotopic Mass":112.94352}
{"CAS":"614-22-2","Substance Name":"Benzamide, N-(aminocarbonyl)- (9CI)","IUPAC Name":"N-Carbamoylbenzamide","Molecular Formula":"C8H8N2O2","SMILES":"NC(=O)NC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)","InChIKey":"HRYILSDLIGTCOP-UHFFFAOYSA-N","Average Mass":164.164,"Monoisotopic Mass":164.05858}
{"CAS":"61464-52-6","Substance Name":"Pencolide","Molecular Formula":"C9H9NO4","SMILES":"C\\C=C(/N1C(=O)C=C(C)C1=O)C(O)=O","InChI":"InChI=1S/C9H9NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h3-4H,1-2H3,(H,13,14)/b6-3-","InChIKey":"NFDKQFGUQFNACT-UTCJRWHESA-N","Average Mass":195.174,"Monoisotopic Mass":195.05316}
{"CAS":"1963-86-6","Substance Name":"Vinervine","IUPAC Name":"Methyl (19E)-12-hydroxy-2,16-didehydrocur-19-en-17-oate","Molecular Formula":"C20H22N2O3","SMILES":"[H][C@@]12C[C@@]3([H])\\C(CN1CC[C@]21C(NC2=C1C=CC=C2O)=C3C(=O)OC)=C/C","InChI":"InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3-/t12-,15-,20+/m0/s1","InChIKey":"FAJVFJABOWWACZ-GGGKWMOSSA-N","Average Mass":338.407,"Monoisotopic Mass":338.16304}
{"CAS":"115-76-4","Substance Name":"Prenderol","IUPAC Name":"2,2-Diethylpropane-1,3-diol","Molecular Formula":"C7H16O2","SMILES":"CCC(CC)(CO)CO","InChI":"InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3","InChIKey":"XRVCFZPJAHWYTB-UHFFFAOYSA-N","Average Mass":132.203,"Monoisotopic Mass":132.11503}
{"CAS":"2221-95-6","Substance Name":"18-Norabietane","IUPAC Name":"(1S,4aS,4bS,7S,8aS,10aS)-1,4a-Dimethyl-7-(propan-2-yl)tetradecahydrophenanthrene","Molecular Formula":"C19H34","SMILES":"[H][C@@]12CC[C@@]3([H])[C@@H](C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C","InChI":"InChI=1S/C19H34/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h13-18H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"HTNCYKZTYXSRHL-DYKIIFRCSA-N","Average Mass":262.481,"Monoisotopic Mass":262.26605}
{"CAS":"133052-90-1","Substance Name":"Bisindolylmaleimide I","IUPAC Name":"3-{1-[3-(Dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione","Molecular Formula":"C25H24N4O2","SMILES":"CN(C)CCCN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CNC2=CC=CC=C12","InChI":"InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)","InChIKey":"QMGUOJYZJKLOLH-UHFFFAOYSA-N","Average Mass":412.493,"Monoisotopic Mass":412.18993}
{"CAS":"1438-30-8","Substance Name":"Netropsin","IUPAC Name":"N-{5-[(3-Amino-3-iminopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-pyrrole-2-carboxamide","Molecular Formula":"C18H26N10O3","SMILES":"CN1C=C(NC(=O)C2=CC(NC(=O)CNC(N)=N)=CN2C)C=C1C(=O)NCCC(N)=N","InChI":"InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)","InChIKey":"IDBIFFKSXLYUOT-UHFFFAOYSA-N","Average Mass":430.473,"Monoisotopic Mass":430.21893}
{"CAS":"2627-95-4","Substance Name":"Divinyltetramethyldisiloxane","IUPAC Name":"1,3-Diethenyl-1,1,3,3-tetramethyldisiloxane","Molecular Formula":"C8H18OSi2","SMILES":"C[Si](C)(O[Si](C)(C)C=C)C=C","InChI":"InChI=1S/C8H18OSi2/c1-7-10(3,4)9-11(5,6)8-2/h7-8H,1-2H2,3-6H3","InChIKey":"BITPLIXHRASDQB-UHFFFAOYSA-N","Average Mass":186.401,"Monoisotopic Mass":186.08962}
{"CAS":"13510-49-1","Substance Name":"Beryllium sulfate","IUPAC Name":"Beryllium sulfate","Molecular Formula":"BeO4S","SMILES":"[Be++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Be.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"KQHXBDOEECKORE-UHFFFAOYSA-L","Average Mass":105.07,"Monoisotopic Mass":104.96391}
{"CAS":"6283-27-8","Substance Name":"Ammonium malate","IUPAC Name":"Diammonium 2-hydroxybutanedioate","Molecular Formula":"C4H12N2O5","SMILES":"[NH4+].[NH4+].OC(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O5.2H3N/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);2*1H3","InChIKey":"KGECWXXIGSTYSQ-UHFFFAOYSA-N","Average Mass":168.149,"Monoisotopic Mass":168.07462}
{"CAS":"65776-67-2","Substance Name":"Afurolol","IUPAC Name":"7-[3-(tert-Butylamino)-2-hydroxypropoxy]-2-benzofuran-1(3H)-one","Molecular Formula":"C15H21NO4","SMILES":"CC(C)(C)NCC(O)COC1=C2C(=O)OCC2=CC=C1","InChI":"InChI=1/C15H21NO4/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-20-14(18)13(10)12/h4-6,11,16-17H,7-9H2,1-3H3","InChIKey":"NFXPPCYKSAAUMQ-UHFFFAOYSA-N","Average Mass":279.336,"Monoisotopic Mass":279.14706}
{"CAS":"10043-52-4","Substance Name":"Calcium chloride","IUPAC Name":"Calcium dichloride","Molecular Formula":"CaCl2","SMILES":"[Cl-].[Cl-].[Ca++]","InChI":"InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2","InChIKey":"UXVMQQNJUSDDNG-UHFFFAOYSA-L","Average Mass":110.98,"Monoisotopic Mass":109.9003}
{"CAS":"312753-06-3","Substance Name":"Indacaterol","IUPAC Name":"5-{(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one","Molecular Formula":"C24H28N2O3","SMILES":"CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1","InChI":"InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1","InChIKey":"QZZUEBNBZAPZLX-QFIPXVFZSA-N","Average Mass":392.499,"Monoisotopic Mass":392.20999}
{"CAS":"123653-11-2","Substance Name":"NS398","IUPAC Name":"N-[2-(Cyclohexyloxy)-4-nitrophenyl]methanesulfonamide","Molecular Formula":"C13H18N2O5S","SMILES":"CS(=O)(=O)NC1=C(OC2CCCCC2)C=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3","InChIKey":"KTDZCOWXCWUPEO-UHFFFAOYSA-N","Average Mass":314.36,"Monoisotopic Mass":314.09364}
{"CAS":"26443-03-8","Substance Name":"Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-benzenepropanoate","IUPAC Name":"3-Hydroxyestra-1,3,5(10)-trien-17beta-yl 3-phenylpropanoate","Molecular Formula":"C27H32O3","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(O)=C4)[C@@]3([H])CC[C@]12C)OC(=O)CCC1=CC=CC=C1","InChI":"InChI=1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1","InChIKey":"LQWSQQKTZLDGME-RYIFMDQWSA-N","Average Mass":404.55,"Monoisotopic Mass":404.23514}
{"CAS":"77-19-0","Substance Name":"Dicyclomine","IUPAC Name":"2-(Diethylamino)ethyl [1,1'-bi(cyclohexane)]-1-carboxylate","Molecular Formula":"C19H35NO2","SMILES":"CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1","InChI":"InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3","InChIKey":"CURUTKGFNZGFSE-UHFFFAOYSA-N","Average Mass":309.494,"Monoisotopic Mass":309.26678}
{"CAS":"3625-07-8","Substance Name":"Dimethazine","IUPAC Name":"(3E,3'E)-3,3'-[(1E,2E)-Hydrazinediylidene]bis(2,17-dimethylandrostan-17-ol)","Molecular Formula":"C42H68N2O2","SMILES":"CC1CC2(C)C(CCC3C4CCC(C)(O)C4(C)CCC23)C\\C1=N/N=C1\\CC2CCC3C4CCC(C)(O)C4(C)CCC3C2(C)CC1C","InChI":"InChI=1/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35+,44-36+","InChIKey":"POPWFGNRCCUJGU-XXMFJUJNNA-N","Average Mass":633.018,"Monoisotopic Mass":632.52808}
{"CAS":"12067-45-7","Substance Name":"Titanium selenide (TiSe2)","IUPAC Name":"Bis(selenido)titanium","Molecular Formula":"Se2Ti","SMILES":"[Se]=[Ti]=[Se]","InChI":"InChI=1S/2Se.Ti","InChIKey":"SWFBFRDZBFXEHJ-UHFFFAOYSA-N","Average Mass":205.809,"Monoisotopic Mass":207.78099}
{"CAS":"77-28-1","Substance Name":"Butethal","IUPAC Name":"5-Butyl-5-ethyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C10H16N2O3","SMILES":"CCCCC1(CC)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)","InChIKey":"STDBAQMTJLUMFW-UHFFFAOYSA-N","Average Mass":212.249,"Monoisotopic Mass":212.11609}
{"CAS":"99-06-9","Substance Name":"3-Hydroxybenzoic acid","IUPAC Name":"3-Hydroxybenzoic acid","Molecular Formula":"C7H6O3","SMILES":"OC(=O)C1=CC(O)=CC=C1","InChI":"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","InChIKey":"IJFXRHURBJZNAO-UHFFFAOYSA-N","Average Mass":138.122,"Monoisotopic Mass":138.03169}
{"CAS":"13820-53-6","Substance Name":"Disodium palladium tetrachloride","IUPAC Name":"Palladium(2+) sodium chloride (1/2/4)","Molecular Formula":"Cl4Na2Pd","SMILES":"[Na+].[Na+].[Cl-].[Cl-].[Cl-].[Cl-].[Pd++]","InChI":"InChI=1S/4ClH.2Na.Pd/h4*1H;;;/q;;;;2*+1;+2/p-4","InChIKey":"ZIXLZKBNIAXVBE-UHFFFAOYSA-J","Average Mass":294.2,"Monoisotopic Mass":291.75843}
{"CAS":"2446-83-5","Substance Name":"Diisopropyl azodicarboxylate","IUPAC Name":"Dipropan-2-yl (E)-diazene-1,2-dicarboxylate","Molecular Formula":"C8H14N2O4","SMILES":"CC(C)OC(=O)\\N=N\\C(=O)OC(C)C","InChI":"InChI=1S/C8H14N2O4/c1-5(2)13-7(11)9-10-8(12)14-6(3)4/h5-6H,1-4H3/b10-9+","InChIKey":"VVWRJUBEIPHGQF-MDZDMXLPSA-N","Average Mass":202.21,"Monoisotopic Mass":202.09536}
{"CAS":"35367-38-5","Substance Name":"Diflubenzuron","IUPAC Name":"N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide","Molecular Formula":"C14H9ClF2N2O2","SMILES":"FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)","InChIKey":"QQQYTWIFVNKMRW-UHFFFAOYSA-N","Average Mass":310.68,"Monoisotopic Mass":310.03206}
{"CAS":"NOCAS_1029687","Substance Name":"(8beta)-6-Methyl-N-(3-pentanyl)-9,10-didehydroergoline-8-carboxamide","Molecular Formula":"C21H27N3O","SMILES":"[H][C@@]1(CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)NC(CC)CC","InChI":"InChI=1S/C21H27N3O/c1-4-15(5-2)23-21(25)14-9-17-16-7-6-8-18-20(16)13(11-22-18)10-19(17)24(3)12-14/h6-9,11,14-15,19,22H,4-5,10,12H2,1-3H3,(H,23,25)/t14-,19-/m1/s1","InChIKey":"ZQONRMXCBQXYCK-AUUYWEPGSA-N","Average Mass":337.467,"Monoisotopic Mass":337.21541}
{"CAS":"12008-19-4","Substance Name":"Hexaborane(12)"}
{"CAS":"28546-58-9","Substance Name":"Uldazepam","IUPAC Name":"7-Chloro-5-(2-chlorophenyl)-N-[(prop-2-en-1-yl)oxy]-3H-1,4-benzodiazepin-2-amine","Molecular Formula":"C18H15Cl2N3O","SMILES":"ClC1=CC2=C(C=C1)N=C(CN=C2C1=CC=CC=C1Cl)NOCC=C","InChI":"InChI=1S/C18H15Cl2N3O/c1-2-9-24-23-17-11-21-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)22-17/h2-8,10H,1,9,11H2,(H,22,23)","InChIKey":"DTMPGSXFUXZBDK-UHFFFAOYSA-N","Average Mass":360.24,"Monoisotopic Mass":359.05922}
{"CAS":"3878-44-2","Substance Name":"Triphenyl(selanylidene)-lambda~5~-phosphane","IUPAC Name":"Triphenyl(selanylidene)-lambda~5~-phosphane","Molecular Formula":"C18H15PSe","SMILES":"[Se]=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15PSe/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"ZFVJLNKVUKIPPI-UHFFFAOYSA-N","Average Mass":341.263,"Monoisotopic Mass":342.00766}
{"CAS":"12133-28-7","Substance Name":"Calcium hydrosulfide","IUPAC Name":"Calcium dihydrosulfide","Molecular Formula":"CaH2S2","SMILES":"[SH-].[SH-].[Ca++]","InChI":"InChI=1S/Ca.2H2S/h;2*1H2/q+2;;/p-2","InChIKey":"YAECNLICDQSIKA-UHFFFAOYSA-L","Average Mass":106.21,"Monoisotopic Mass":105.92238}
{"CAS":"10338-51-9","Substance Name":"Salidroside","IUPAC Name":"2-(4-Hydroxyphenyl)ethyl beta-D-glucopyranoside","Molecular Formula":"C14H20O7","SMILES":"OC[C@H]1O[C@@H](OCCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1","InChIKey":"ILRCGYURZSFMEG-RKQHYHRCSA-N","Average Mass":300.307,"Monoisotopic Mass":300.1209}
{"CAS":"123948-87-8","Substance Name":"Topotecan","IUPAC Name":"(4S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione","Molecular Formula":"C23H23N3O5","SMILES":"CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC(O)=C(CN(C)C)C1=C3)C2=O","InChI":"InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1","InChIKey":"UCFGDBYHRUNTLO-QHCPKHFHSA-N","Average Mass":421.453,"Monoisotopic Mass":421.16377}
{"CAS":"74517-78-5","Substance Name":"Indecainide","IUPAC Name":"9-{3-[(Propan-2-yl)amino]propyl}-9H-fluorene-9-carboxamide","Molecular Formula":"C20H24N2O","SMILES":"CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=C1C=CC=C2","InChI":"InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)","InChIKey":"UCEWGESNIULAGX-UHFFFAOYSA-N","Average Mass":308.425,"Monoisotopic Mass":308.18886}
{"CAS":"302-27-2","Substance Name":"Aconitine","IUPAC Name":"(17xi)-8-(Acetyloxy)-20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)-13alpha-aconitan-14alpha-yl benzoate","Molecular Formula":"C34H47NO11","SMILES":"[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@H](O)C[C@@H]1OC)[C@H]2[C@]3([H])OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28+,29+,31+,32-,33?,34-/m1/s1","InChIKey":"XFSBVAOIAHNAPC-DXTQYEHCSA-N","Average Mass":645.746,"Monoisotopic Mass":645.31491}
{"CAS":"119965-38-7","Substance Name":"Sarafotoxin S6a1","IUPAC Name":"N-{(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-7,22-bis(4-aminobutyl)-42-(2-amino-2-oxoethyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-28-\n(hydroxymethyl)-45-(2-methylpropyl)-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23\n.22.4]henpentacontane-36-carbonyl}-L-histidyl-L-glutaminyl-L-alpha-aspartyl-L-valyl-L-isoleucyl-L-tryptophan","Molecular Formula":"C105H156N28O34S5","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O","InChI":"InChI=1S/C105H156N28O34S5/c1-9-51(6)83(103(164)126-71(105(166)167)35-54-41-112-58-22-14-13-21-56(54)58)132-102(163)82(50(4)5)131-97(158)70(40-81(144)145)124-88(149)61(25-27-76(109)136)117-93(154)66(36-55-42-111-48-113-55)121-101(162)75-45-170-169-44-57(108)85(146)127-72(43-134)98(159)130-73-46-171-172-47-74(100(161)119-64(33-49(2)3)91(152)122-67(37-77(110)137)94(155)120-65(92(153)129-75)34-53-19-11-10-12-20-53)128-89(150)62(26-28-78(138)139)116-86(147)59(23-15-17-30-106)114-96(157)69(39-80(142)143)125-104(165)84(52(7)135)133-90(151)63(29-32-168-8)118-95(156)68(38-79(140)141)123-87(148)60(115-99(73)160)24-16-18-31-107/h10-14,19-22,41-42,48-52,57,59-75,82-84,112,134-135H,9,15-18,23-40,43-47,106-108H2,1-8H3,(H2,109,136)(H2,110,137)(H,111,113)(H,114,157)(H,115,160)(H,116,147)(H,117,154)(H,118,156)(H,119,161)(H,120,155)(H,121,162)(H,122,152)(H,123,148)(H,124,149)(H,125,165)(H,126,164)(H,127,146)(H,128,150)(H,129,153)(H,130,159)(H,131,158)(H,132,163)(H,133,151)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t51-,52+,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-,84-/m0/s1","InChIKey":"BOQKWORWRAYXSI-SQCNKGOOSA-N","Average Mass":2514.87,"Monoisotopic Mass":2512.99423}
{"CAS":"1712-64-7","Substance Name":"Nitric acid, 1-methylethyl ester","IUPAC Name":"Propan-2-yl nitrate","Molecular Formula":"C3H7NO3","SMILES":"CC(C)O[N+]([O-])=O","InChI":"InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3","InChIKey":"GAPFWGOSHOCNBM-UHFFFAOYSA-N","Average Mass":105.093,"Monoisotopic Mass":105.04259}
{"CAS":"541-53-7","Substance Name":"2,4-Dithiobiuret","IUPAC Name":"2-Imidodithiodicarbonic diamide","Molecular Formula":"C2H5N3S2","SMILES":"NC(=S)NC(N)=S","InChI":"InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)","InChIKey":"JIRRNZWTWJGJCT-UHFFFAOYSA-N","Average Mass":135.2,"Monoisotopic Mass":134.99249}
{"CAS":"15086-10-9","Substance Name":"Tritium","Molecular Formula":"T","SMILES":"[3H]","InChI":"InChI=1S/H/i1+2","InChIKey":"YZCKVEUIGOORGS-NJFSPNSNSA-N","Average Mass":3.01605,"Monoisotopic Mass":3.01605}
{"CAS":"121-25-5","Substance Name":"Amprolium chloride","IUPAC Name":"1-[(4-Amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride","Molecular Formula":"C14H19ClN4","SMILES":"[Cl-].CCCC1=NC=C(C[N+]2=C(C)C=CC=C2)C(N)=N1","InChI":"InChI=1S/C14H19N4.ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1","InChIKey":"LCTXBFGHZLGBNU-UHFFFAOYSA-M","Average Mass":278.78,"Monoisotopic Mass":278.12982}
{"CAS":"602-07-3","Substance Name":"Taspine","IUPAC Name":"1-[2-(Dimethylamino)ethyl]-3,8-dimethoxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione","Molecular Formula":"C20H19NO6","SMILES":"COC1=C2OC(=O)C3=C4C(OC(=O)C(C=C1)=C24)=C(OC)C=C3CCN(C)C","InChI":"InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3","InChIKey":"MTAWKURMWOXCEO-UHFFFAOYSA-N","Average Mass":369.373,"Monoisotopic Mass":369.12124}
{"CAS":"3270-98-2","Substance Name":"2-Hydroxymuconate semialdehyde","Molecular Formula":"C6H6O4","SMILES":"OC(=O)C(\\O)=C\\C=C\\C=O","InChI":"InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-","InChIKey":"KGLCZTRXNNGESL-WFTYEQLWSA-N","Average Mass":142.11,"Monoisotopic Mass":142.02661}
{"CAS":"23110-15-8","Substance Name":"Fumagillin","IUPAC Name":"(2E,4E,6E,8E)-10-({(3R,4S,5S,6R)-5-Methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid","Molecular Formula":"C26H34O7","SMILES":"CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O","InChI":"InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1","InChIKey":"NGGMYCMLYOUNGM-CSDLUJIJSA-N","Average Mass":458.551,"Monoisotopic Mass":458.23045}
{"CAS":"59870-68-7","Substance Name":"Glabridin","IUPAC Name":"4-[(3R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]benzene-1,3-diol","Molecular Formula":"C20H20O4","SMILES":"CC1(C)OC2=C(C=C1)C1=C(C[C@@H](CO1)C1=C(O)C=C(O)C=C1)C=C2","InChI":"InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1","InChIKey":"LBQIJVLKGVZRIW-ZDUSSCGKSA-N","Average Mass":324.376,"Monoisotopic Mass":324.13616}
{"CAS":"580-72-3","Substance Name":"Matairesinol","IUPAC Name":"(3R,4R)-3,4-Bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one","Molecular Formula":"C20H22O6","SMILES":"COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O","InChI":"InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1","InChIKey":"MATGKVZWFZHCLI-LSDHHAIUSA-N","Average Mass":358.39,"Monoisotopic Mass":358.14164}
{"CAS":"394730-71-3","Substance Name":"Pyriprole","IUPAC Name":"1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-[(difluoromethyl)sulfanyl]-5-{[(pyridin-2-yl)methyl]amino}-1H-pyrazole-3-carbonitrile","Molecular Formula":"C18H10Cl2F5N5S","SMILES":"FC(F)SC1=C(NCC2=CC=CC=N2)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F","InChI":"InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2","InChIKey":"MWMQNVGAHVXSPE-UHFFFAOYSA-N","Average Mass":494.27,"Monoisotopic Mass":492.99541}
{"CAS":"483-78-3","Substance Name":"Cadalene","IUPAC Name":"1,6-Dimethyl-4-(propan-2-yl)naphthalene","Molecular Formula":"C15H18","SMILES":"CC(C)C1=C2C=C(C)C=CC2=C(C)C=C1","InChI":"InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3","InChIKey":"VMOJIHDTVZTGDO-UHFFFAOYSA-N","Average Mass":198.309,"Monoisotopic Mass":198.14085}
{"CAS":"875356-43-7","Substance Name":"Secukinumab"}
{"CAS":"864085-92-7","Substance Name":"(2S)-2-Amino-5-(4-methoxy-5,7-dinitro-2,3-dihydro-1H-indol-1-yl)-5-oxopentanoic acid","Molecular Formula":"C14H16N4O8","SMILES":"COC1=C(C=C(C2=C1CCN2C(=O)CC[C@H](N)C(O)=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C14H16N4O8/c1-26-13-7-4-5-16(11(19)3-2-8(15)14(20)21)12(7)9(17(22)23)6-10(13)18(24)25/h6,8H,2-5,15H2,1H3,(H,20,21)/t8-/m0/s1","InChIKey":"SYNWQVVPBORTQE-QMMMGPOBSA-N","Average Mass":368.302,"Monoisotopic Mass":368.09681}
{"CAS":"38462-04-3","Substance Name":"Ascofuranone","IUPAC Name":"3-Chloro-5-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dien-1-yl}-4,6-dihydroxy-2-methylbenzaldehyde","Molecular Formula":"C23H29ClO5","SMILES":"[H][C@]1(CC(=O)C(C)(C)O1)C(\\C)=C\\CC\\C(C)=C\\CC1=C(O)C(C=O)=C(C)C(Cl)=C1O","InChI":"InChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/b13-9+,14-8+/t18-/m0/s1","InChIKey":"VGYPZLGWVQQOST-JUERRSSISA-N","Average Mass":420.93,"Monoisotopic Mass":420.17035}
{"CAS":"877-09-8","Substance Name":"Tetrachloro-m-xylene","IUPAC Name":"1,2,3,5-Tetrachloro-4,6-dimethylbenzene","Molecular Formula":"C8H6Cl4","SMILES":"CC1=C(Cl)C(Cl)=C(Cl)C(C)=C1Cl","InChI":"InChI=1S/C8H6Cl4/c1-3-5(9)4(2)7(11)8(12)6(3)10/h1-2H3","InChIKey":"NTUBJKOTTSFEEV-UHFFFAOYSA-N","Average Mass":243.94,"Monoisotopic Mass":241.92236}
{"CAS":"920-66-1","Substance Name":"2H-Perfluoro-2-propanol","IUPAC Name":"1,1,1,3,3,3-Hexafluoropropan-2-ol","Molecular Formula":"C3H2F6O","SMILES":"OC(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H","InChIKey":"BYEAHWXPCBROCE-UHFFFAOYSA-N","Average Mass":168.038,"Monoisotopic Mass":168.00098}
{"CAS":"113-45-1","Substance Name":"Methylphenidate","IUPAC Name":"Methyl phenyl(piperidin-2-yl)acetate","Molecular Formula":"C14H19NO2","SMILES":"COC(=O)C(C1CCCCN1)C1=CC=CC=C1","InChI":"InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3","InChIKey":"DUGOZIWVEXMGBE-UHFFFAOYSA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"134940-98-0","Substance Name":"Pardaxin"}
{"CAS":"473-03-0","Substance Name":"2-Naphthalenol, 1-[(3E)-6-[(1S)-2,2-dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-","IUPAC Name":"(1R,2R,4aS,8aS)-1-{(3E)-6-[(1S)-2,2-Dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-en-1-yl}-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol","Molecular Formula":"C30H52O","SMILES":"C\\C(CC[C@@H]1C(=C)CCCC1(C)C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C","InChI":"InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1","InChIKey":"BIADSXOKHZFLSN-RMCJHQKMSA-N","Average Mass":428.745,"Monoisotopic Mass":428.40182}
{"CAS":"519-96-0","Substance Name":"Patuletin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O8","SMILES":"COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O","InChI":"InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3","InChIKey":"JMIFIYIEXODVTO-UHFFFAOYSA-N","Average Mass":332.264,"Monoisotopic Mass":332.05322}
{"CAS":"10325-94-7","Substance Name":"Cadmium dinitrate","IUPAC Name":"Cadmium dinitrate","Molecular Formula":"CdN2O6","SMILES":"[O-][N+](=O)O[Cd]O[N+]([O-])=O","InChI":"InChI=1S/Cd.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"XIEPJMXMMWZAAV-UHFFFAOYSA-N","Average Mass":236.422,"Monoisotopic Mass":237.879}
{"CAS":"475-71-8","Substance Name":"Benzo[h]benz[5,6]acridino[2,1,9,8-klmna]acridine-8,16-dione","IUPAC Name":"Benzo[5,6]acridino[2,1,9,8-klmna]benzo[h]acridine-8,16-dione","Molecular Formula":"C28H12N2O2","SMILES":"O=C1C2=CC=CC=C2C2=NC3=CC=C4C(=O)C5=CC=CC=C5C5=NC6=CC=C1C2=C6C3=C45","InChI":"InChI=1S/C28H12N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12H","InChIKey":"KJPJZBYFYBYKPK-UHFFFAOYSA-N","Average Mass":408.416,"Monoisotopic Mass":408.08988}
{"CAS":"68650-39-5","Substance Name":"Imidazolium compounds, 1-[2-(carboxymethoxy)ethyl]-1-(carboxymethyl)-4,5-dihydro-2-norcoco alkyl, hydroxides, inner salts, disodium salts"}
{"CAS":"480-43-3","Substance Name":"(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone","IUPAC Name":"(2S)-5,7-Dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C16H14O5","SMILES":"COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","InChIKey":"HMUJXQRRKBLVOO-AWEZNQCLSA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"23465-76-1","Substance Name":"Caroverine","IUPAC Name":"1-[2-(Diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]quinoxalin-2(1H)-one","Molecular Formula":"C22H27N3O2","SMILES":"CCN(CC)CCN1C(=O)C(CC2=CC=C(OC)C=C2)=NC2=C1C=CC=C2","InChI":"InChI=1S/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3","InChIKey":"MSPRUJDUTKRMLM-UHFFFAOYSA-N","Average Mass":365.477,"Monoisotopic Mass":365.21033}
{"CAS":"13246-02-1","Substance Name":"1-Butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl carbamate","IUPAC Name":"1-Butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl carbamate","Molecular Formula":"C20H27N3O6","SMILES":"CCCCOCC(CN1C(=O)NC(=O)C(CC)(C1=O)C1=CC=CC=C1)OC(N)=O","InChI":"InChI=1/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)","InChIKey":"QHZQILHUJDRDAI-UHFFFAOYSA-N","Average Mass":405.451,"Monoisotopic Mass":405.18999}
{"CAS":"7783-66-6","Substance Name":"Iodine pentafluoride","IUPAC Name":"Pentafluoro-lambda~5~-iodane","Molecular Formula":"F5I","SMILES":"F[I](F)(F)(F)F","InChI":"InChI=1S/F5I/c1-6(2,3,4)5","InChIKey":"PJIYEPACCBMRLZ-UHFFFAOYSA-N","Average Mass":221.89649,"Monoisotopic Mass":221.89649}
{"CAS":"NOCAS_1045526","Substance Name":"3,11-Dihydroxydodecanoic acid","Molecular Formula":"C12H24O4","SMILES":"CC(O)CCCCCCCC(O)CC(O)=O","InChI":"InChI=1/C12H24O4/c1-10(13)7-5-3-2-4-6-8-11(14)9-12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)","InChIKey":"VKFCFBZYXIQAIJ-UHFFFAOYNA-N","Average Mass":232.32,"Monoisotopic Mass":232.16746}
{"CAS":"508-77-0","Substance Name":"Cymarin","IUPAC Name":"3beta-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide","Molecular Formula":"C30H44O9","SMILES":"[H][C@@]1(C[C@H](OC)[C@H](O)[C@@H](C)O1)O[C@H]1CC[C@]2(C=O)[C@@]3([H])CC[C@]4(C)[C@H](CC[C@]4(O)[C@]3([H])CC[C@]2(O)C1)C1=CC(=O)OC1","InChI":"InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1","InChIKey":"XQCGNURMLWFQJR-ZNDDOCHDSA-N","Average Mass":548.673,"Monoisotopic Mass":548.29853}
{"CAS":"16898-32-1","Substance Name":"Antamanide","IUPAC Name":"Cyclo(L-alanyl-L-phenylalanyl-L-phenylalanylprolyl-L-prolyl-L-phenylalanyl-L-phenylalanyl-L-valylprolyl-L-prolyl)","Molecular Formula":"C64H78N10O10","SMILES":"[H][C@@]12CCCN1C(=O)C1([H])CCCN1C(=O)[C@@H](NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@]1([H])CCCN1C(=O)C1([H])CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@H](C)NC2=O)C(C)C","InChI":"InChI=1S/C64H78N10O10/c1-40(2)54-64(84)74-35-19-31-53(74)63(83)71-32-16-28-50(71)59(79)65-41(3)55(75)66-46(36-42-20-8-4-9-21-42)57(77)69-49(39-45-26-14-7-15-27-45)61(81)73-34-18-30-52(73)62(82)72-33-17-29-51(72)60(80)68-47(37-43-22-10-5-11-23-43)56(76)67-48(58(78)70-54)38-44-24-12-6-13-25-44/h4-15,20-27,40-41,46-54H,16-19,28-39H2,1-3H3,(H,65,79)(H,66,75)(H,67,76)(H,68,80)(H,69,77)(H,70,78)/t41-,46-,47-,48-,49-,50-,51-,52?,53?,54-/m0/s1","InChIKey":"WTINJQXJTHUFRF-AJTZDPNRSA-N","Average Mass":1147.388,"Monoisotopic Mass":1146.59024}
{"CAS":"3377-86-4","Substance Name":"Hexane, 2-bromo-","IUPAC Name":"2-Bromohexane","Molecular Formula":"C6H13Br","SMILES":"CCCCC(C)Br","InChI":"InChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3","InChIKey":"NEBYCXAKZCQWAW-UHFFFAOYSA-N","Average Mass":165.074,"Monoisotopic Mass":164.02006}
{"CAS":"2955-38-6","Substance Name":"Prazepam","IUPAC Name":"7-Chloro-1-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C19H17ClN2O","SMILES":"ClC1=CC=C2N(CC3CC3)C(=O)CN=C(C3=CC=CC=C3)C2=C1","InChI":"InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2","InChIKey":"MWQCHHACWWAQLJ-UHFFFAOYSA-N","Average Mass":324.81,"Monoisotopic Mass":324.10294}
{"CAS":"13460-98-5","Substance Name":"7-(2-{[2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","IUPAC Name":"7-(2-{[2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C17H21N5O5","SMILES":"CN1C2=C(N(CCNCC(O)C3=CC(O)=C(O)C=C3)C=N2)C(=O)N(C)C1=O","InChI":"InChI=1/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3","InChIKey":"WMCMJIGLYZDKRN-UHFFFAOYSA-N","Average Mass":375.385,"Monoisotopic Mass":375.15427}
{"CAS":"13779-10-7","Substance Name":"Promethium trichloride","Molecular Formula":"Cl3Pm","SMILES":"[Cl-].[Cl-].[Cl-].[Pm+3]","InChI":"InChI=1S/3ClH.Pm/h3*1H;/q;;;+3/p-3","InChIKey":"KAKNBYVEBALXNX-UHFFFAOYSA-K","Average Mass":251.35,"Monoisotopic Mass":249.907}
{"CAS":"80714-61-0","Substance Name":"N-{[1-(N-{2-[(2-{[2-Amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}phenylalanyl)pyrrolidin-2-yl](hydroxy)methylidene}glycylproline","IUPAC Name":"N-{[(2S)-1-{N-[2-{[(2S)-2-{[(2S)-2-Amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]-L-phenylalanyl}pyrrolidin-2-yl](h\nydroxy)methylidene}glycyl-D-proline","Molecular Formula":"C37H51N9O10S","SMILES":"[H][C@](N)(CCSC)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=NC([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=NCC(=O)N1CCC[C@@]1([H])C(O)=O","InChI":"InChI=1S/C37H51N9O10S/c1-57-16-13-24(38)32(50)42-25(11-12-31(48)49)33(51)43-26(18-23-19-39-21-41-23)34(52)44-27(17-22-7-3-2-4-8-22)36(54)46-15-5-9-28(46)35(53)40-20-30(47)45-14-6-10-29(45)37(55)56/h2-4,7-8,19,21,24-29H,5-6,9-18,20,38H2,1H3,(H,39,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,48,49)(H,55,56)/t24-,25-,26?,27-,28-,29-/m0/s1","InChIKey":"AFEHBIGDWIGTEH-CXFOGXNKSA-N","Average Mass":813.93,"Monoisotopic Mass":813.34796}
{"CAS":"189156-41-0","Substance Name":"(-)-Momordenol","IUPAC Name":"3beta-Hydroxystigmasta-5,14-dien-16-one","Molecular Formula":"C29H46O2","SMILES":"[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)C(=O)C=C21","InChI":"InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h10,17-20,22-24,27,30H,7-9,11-16H2,1-6H3/t19-,20-,22+,23-,24+,27+,28+,29+/m1/s1","InChIKey":"MEWYFWRPPPAWSI-BDZSUDIQSA-N","Average Mass":426.685,"Monoisotopic Mass":426.34978}
{"CAS":"7528-13-4","Substance Name":"Carperidine","IUPAC Name":"Ethyl 1-(3-amino-3-oxopropyl)-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C17H24N2O3","SMILES":"CCOC(=O)C1(CCN(CCC(N)=O)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H24N2O3/c1-2-22-16(21)17(14-6-4-3-5-7-14)9-12-19(13-10-17)11-8-15(18)20/h3-7H,2,8-13H2,1H3,(H2,18,20)","InChIKey":"IXZCNCWEDOHVLK-UHFFFAOYSA-N","Average Mass":304.39,"Monoisotopic Mass":304.17869}
{"CAS":"55837-21-3","Substance Name":"2-(2-(2-(4-(Diphenylmethylene)-1-piperidinyl) ethoxy)ethoxy)ethanol","IUPAC Name":"2-(2-{2-[4-(Diphenylmethylidene)piperidin-1-yl]ethoxy}ethoxy)ethan-1-ol","Molecular Formula":"C24H31NO3","SMILES":"OCCOCCOCCN1CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2","InChIKey":"SCMPXORBOTWFTI-UHFFFAOYSA-N","Average Mass":381.516,"Monoisotopic Mass":381.23039}
{"CAS":"864445-37-4","Substance Name":"JWH-167","IUPAC Name":"1-(1-Pentyl-1H-indol-3-yl)-2-phenylethan-1-one","Molecular Formula":"C21H23NO","SMILES":"CCCCCN1C=C(C(=O)CC2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C21H23NO/c1-2-3-9-14-22-16-19(18-12-7-8-13-20(18)22)21(23)15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3","InChIKey":"AMCPOEOUXQWESI-UHFFFAOYSA-N","Average Mass":305.421,"Monoisotopic Mass":305.17796}
{"CAS":"118399-22-7","Substance Name":"Nodularin","IUPAC Name":"(2Z,5R,6S,9S,12S,13S,16R)-9-{3-[(Diaminomethylidene)amino]propyl}-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-\npentaazacyclononadecane-5,16-dicarboxylic acid","Molecular Formula":"C41H60N8O10","SMILES":"CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\\C=C(/C)\\C=C\\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\\C(=C\\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O","InChI":"InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1","InChIKey":"IXBQSRWSVIBXNC-HSKGSTCASA-N","Average Mass":824.977,"Monoisotopic Mass":824.44324}
{"CAS":"7783-28-0","Substance Name":"Diammonium hydrogen phosphate","IUPAC Name":"Diammonium hydrogen phosphate","Molecular Formula":"H9N2O4P","SMILES":"[NH4+].[NH4+].OP([O-])([O-])=O","InChI":"InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)","InChIKey":"MNNHAPBLZZVQHP-UHFFFAOYSA-N","Average Mass":132.056,"Monoisotopic Mass":132.02999}
{"CAS":"1746-03-8","Substance Name":"Phosphonic acid, P-ethenyl-","IUPAC Name":"Ethenylphosphonic acid","Molecular Formula":"C2H5O3P","SMILES":"OP(O)(=O)C=C","InChI":"InChI=1S/C2H5O3P/c1-2-6(3,4)5/h2H,1H2,(H2,3,4,5)","InChIKey":"ZTWTYVWXUKTLCP-UHFFFAOYSA-N","Average Mass":108.033,"Monoisotopic Mass":107.99763}
{"CAS":"84-80-0","Substance Name":"Phytonadione","IUPAC Name":"2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione","Molecular Formula":"C31H46O2","SMILES":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1","InChIKey":"MBWXNTAXLNYFJB-NKFFZRIASA-N","Average Mass":450.707,"Monoisotopic Mass":450.34978}
{"CAS":"7446-14-2","Substance Name":"Lead sulphate","Molecular Formula":"O4PbS","SMILES":"[Pb++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S.Pb/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2","InChIKey":"KEQXNNJHMWSZHK-UHFFFAOYSA-L","Average Mass":303.3,"Monoisotopic Mass":303.92838}
{"CAS":"123-96-6","Substance Name":"2-Octanol","IUPAC Name":"Octan-2-ol","Molecular Formula":"C8H18O","SMILES":"CCCCCCC(C)O","InChI":"InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3","InChIKey":"SJWFXCIHNDVPSH-UHFFFAOYSA-N","Average Mass":130.231,"Monoisotopic Mass":130.13576}
{"CAS":"20675-51-8","Substance Name":"2-Methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-1-benzopyran-5-ol","IUPAC Name":"2-Methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-1-benzopyran-5-ol","Molecular Formula":"C21H30O2","SMILES":"CCCCCC1=CC(O)=C2C=CC(C)(CCC=C(C)C)OC2=C1","InChI":"InChI=1/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3","InChIKey":"UVOLYTDXHDXWJU-UHFFFAOYSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"593-77-1","Substance Name":"N-Methylhydroxylamine","IUPAC Name":"N-Hydroxymethanamine","Molecular Formula":"CH5NO","SMILES":"CNO","InChI":"InChI=1S/CH5NO/c1-2-3/h2-3H,1H3","InChIKey":"CPQCSJYYDADLCZ-UHFFFAOYSA-N","Average Mass":47.057,"Monoisotopic Mass":47.03711}
{"CAS":"2438-72-4","Substance Name":"Bufexamac","IUPAC Name":"2-(4-Butoxyphenyl)-N-hydroxyacetamide","Molecular Formula":"C12H17NO3","SMILES":"CCCCOC1=CC=C(CC(=O)NO)C=C1","InChI":"InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)","InChIKey":"MXJWRABVEGLYDG-UHFFFAOYSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"NOCAS_864982","Substance Name":"3-Hydroxy-6,16-dimethylpregn-4-en-20-one","IUPAC Name":"3-Hydroxy-6,16-dimethylpregn-4-en-20-one","Molecular Formula":"C23H36O2","SMILES":"CC1CC2C3CC(C)C4=CC(O)CCC4(C)C3CCC2(C)C1C(C)=O","InChI":"InChI=1/C23H36O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,16-18,20-21,25H,6-11H2,1-5H3","InChIKey":"ATEJLEVEJWUXMA-UHFFFAOYSA-N","Average Mass":344.539,"Monoisotopic Mass":344.27153}
{"CAS":"7789-54-0","Substance Name":"Tellurium dibromide","Molecular Formula":"Br2Te","SMILES":"Br[Te]Br","InChI":"InChI=1S/Br2Te/c1-3-2","InChIKey":"APFVSLFMSQCQFA-UHFFFAOYSA-N","Average Mass":287.41,"Monoisotopic Mass":287.7429}
{"CAS":"1566571-40-1","Substance Name":"2-(4-Iodo-2,5-dimethoxyphenyl)-N-(3-methoxybenzyl)ethan-1-amine","Molecular Formula":"C18H22INO3","SMILES":"COC1=CC=CC(CNCCC2=CC(OC)=C(I)C=C2OC)=C1","InChI":"InChI=1S/C18H22INO3/c1-21-15-6-4-5-13(9-15)12-20-8-7-14-10-18(23-3)16(19)11-17(14)22-2/h4-6,9-11,20H,7-8,12H2,1-3H3","InChIKey":"CJTZKPLDKCBUAF-UHFFFAOYSA-N","Average Mass":427.282,"Monoisotopic Mass":427.06444}
{"CAS":"439680-77-0","Substance Name":"1S-cis-Bifenthrin","IUPAC Name":"(2-Methyl[1,1'-biphenyl]-3-yl)methyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C23H22ClF3O2","SMILES":"CC1=C(C=CC=C1COC(=O)[C@H]1[C@@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m1/s1","InChIKey":"OMFRMAHOUUJSGP-JHEGMOCKSA-N","Average Mass":422.87,"Monoisotopic Mass":422.12604}
{"CAS":"152378-18-2","Substance Name":"Selligueain A","IUPAC Name":"(2R,3R,4S,8R,14S)-2,8-Bis(4-hydroxyphenyl)-4-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]na\nphthalene-3,5,11,13,15-pentol","Molecular Formula":"C45H36O15","SMILES":"[H]C1(O)[C@@]2([H])C3=C(O)C=C(O)C=C3O[C@@]1(OC1=C2C2=C([C@@H]([C@@H](O)[C@H](O2)C2=CC=C(O)C=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](O)C3)C2=CC=C(O)C=C2)C(O)=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C45H36O15/c46-21-7-1-18(2-8-21)40-30(54)15-25-26(50)16-28(52)34(42(25)57-40)37-35-29(53)17-32-36(43(35)58-41(39(37)55)19-3-9-22(47)10-4-19)38-33-27(51)13-24(49)14-31(33)59-45(60-32,44(38)56)20-5-11-23(48)12-6-20/h1-14,16-17,30,37-41,44,46-56H,15H2/t30-,37-,38-,39+,40+,41+,44?,45+/m0/s1","InChIKey":"PMDYNLFGCCRGRX-NSJNBNEDSA-N","Average Mass":816.768,"Monoisotopic Mass":816.20542}
{"CAS":"1397-89-3","Substance Name":"Amphotericin B","IUPAC Name":"(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-diox\nabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid","Molecular Formula":"C47H73NO17","SMILES":"C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\2)[C@@H](O)[C@@H](N)[C@@H]1O","InChI":"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1","InChIKey":"APKFDSVGJQXUKY-INPOYWNPSA-N","Average Mass":924.091,"Monoisotopic Mass":923.48785}
{"CAS":"443882-57-3","Substance Name":"Terreulactone A","Molecular Formula":"C28H30O9","SMILES":"COC1=CC=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@]4(C)C(=O)[C@]5(OC)C(=O)O[C@]4(CC[C@@]3(C)O2)C5(C)C)C(=O)O1","InChI":"InChI=1/C28H30O9/c1-23(2)27-12-11-24(3)26(32,25(27,4)21(30)28(23,34-6)22(31)37-27)14-17-19(36-24)13-18(35-20(17)29)15-7-9-16(33-5)10-8-15/h7-10,13,32H,11-12,14H2,1-6H3/t24-,25-,26+,27-,28+/s2","InChIKey":"AOFMVUCAUSHJLI-YZNQKWELNA-N","Average Mass":510.539,"Monoisotopic Mass":510.18898}
{"CAS":"130498-29-2","Substance Name":"Polycyclic aromatic hydrocarbons"}
{"CAS":"234096-34-5","Substance Name":"Cefovecin","IUPAC Name":"(7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C17H19N5O6S2","SMILES":"CO\\N=C(/C(=O)N[C@H]1C2SCC([C@@H]3CCCO3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1","InChI":"InChI=1S/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/b21-10-/t9-,11+,15?/m0/s1","InChIKey":"ZJGQFXVQDVCVOK-LTRDADOWSA-N","Average Mass":453.49,"Monoisotopic Mass":453.07768}
{"CAS":"33643-46-8","Substance Name":"Esketamine","IUPAC Name":"(2S)-2-(2-Chlorophenyl)-2-(methylamino)cyclohexan-1-one","Molecular Formula":"C13H16ClNO","SMILES":"CN[C@@]1(CCCCC1=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1","InChIKey":"YQEZLKZALYSWHR-ZDUSSCGKSA-N","Average Mass":237.73,"Monoisotopic Mass":237.09204}
{"CAS":"135158-54-2","Substance Name":"Acibenzolar-S-methyl","IUPAC Name":"S-Methyl 1,2,3-benzothiadiazole-7-carbothioate","Molecular Formula":"C8H6N2OS2","SMILES":"CSC(=O)C1=CC=CC2=C1SN=N2","InChI":"InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3","InChIKey":"UELITFHSCLAHKR-UHFFFAOYSA-N","Average Mass":210.27,"Monoisotopic Mass":209.99215}
{"CAS":"3682-47-1","Substance Name":"Trisodium 4-hydroxy-5-((2-hydroxynaphthyl)azo)-3-((4-sulphonatonaphthyl)azo)naphthalene-2,7-disulphonate","Molecular Formula":"C30H20N4O11S3","SMILES":"[H]OC1=CC=C2C=CC=CC2=C1N=NC1=C2C(O[H])=C(N=NC3=C4C=CC=CC4=C(C=C3)S(=O)(=O)O[H])C(=CC2=CC(=C1)S(=O)(=O)O[H])S(=O)(=O)O[H]","InChI":"InChI=1S/C30H20N4O11S3/c35-24-11-9-16-5-1-2-6-19(16)28(24)33-32-23-15-18(46(37,38)39)13-17-14-26(48(43,44)45)29(30(36)27(17)23)34-31-22-10-12-25(47(40,41)42)21-8-4-3-7-20(21)22/h1-15,35-36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)","InChIKey":"WQWKYALNLSYERE-UHFFFAOYSA-N","Average Mass":708.69,"Monoisotopic Mass":708.02907}
{"CAS":"61273-75-4","Substance Name":"(-)-Magellanine","IUPAC Name":"(4aS,6S,6aR,6bS,10aS,11aS)-6-Hydroxy-3,9-dimethyl-4,4a,5,6,6a,6b,7,8,9,10,10a,11-dodecahydro-1H-benzo[3a,4]pentaleno[2,1-c]pyridin-1-one","Molecular Formula":"C17H25NO2","SMILES":"[H][C@]12C[C@]34C(=O)C=C(C)C[C@@]3([H])C[C@H](O)[C@]4([H])[C@@]1([H])CCN(C)C2","InChI":"InChI=1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/t11-,12+,13+,14+,16+,17-/m1/s1","InChIKey":"ADRPSBGLUHNVOU-INSRFAMQSA-N","Average Mass":275.392,"Monoisotopic Mass":275.18853}
{"CAS":"624-54-4","Substance Name":"Pentyl propionate","IUPAC Name":"Pentyl propanoate","Molecular Formula":"C8H16O2","SMILES":"CCCCCOC(=O)CC","InChI":"InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3","InChIKey":"TWSRVQVEYJNFKQ-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"79-43-6","Substance Name":"Dichloroacetic acid","IUPAC Name":"Dichloroacetic acid","Molecular Formula":"C2H2Cl2O2","SMILES":"OC(=O)C(Cl)Cl","InChI":"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","InChIKey":"JXTHNDFMNIQAHM-UHFFFAOYSA-N","Average Mass":128.94,"Monoisotopic Mass":127.94318}
{"CAS":"5259-88-1","Substance Name":"Oxycarboxin","IUPAC Name":"6-Methyl-4,4-dioxo-N-phenyl-3,4-dihydro-2H-1,4lambda~6~-oxathiine-5-carboxamide","Molecular Formula":"C12H13NO4S","SMILES":"CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1","InChI":"InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)","InChIKey":"AMEKQAFGQBKLKX-UHFFFAOYSA-N","Average Mass":267.3,"Monoisotopic Mass":267.05653}
{"CAS":"2284-31-3","Substance Name":"Pratensein","IUPAC Name":"5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O6","SMILES":"COC1=C(O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O","InChI":"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3","InChIKey":"FPIOBTBNRZPWJW-UHFFFAOYSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"482-67-7","Substance Name":"3'-Adenylic acid, 5'-(dihydrogen phosphate), 5'-anhydride with sulfuric acid","IUPAC Name":"5'-O-[Hydroxy(sulfooxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)","Molecular Formula":"C10H15N5O13P2S","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O","InChI":"InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1","InChIKey":"GACDQMDRPRGCTN-KQYNXXCUSA-N","Average Mass":507.26,"Monoisotopic Mass":506.98623}
{"CAS":"32694-37-4","Substance Name":"11-Ketodihydrotestosterone","Molecular Formula":"C19H28O3","SMILES":"C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13-,14-,16-,17+,18-,19-/m0/s1","InChIKey":"RSQKILYTRHKUIJ-HZGXJFKTSA-N","Average Mass":304.43,"Monoisotopic Mass":304.20385}
{"CAS":"123-62-6","Substance Name":"Propanoic anhydride","IUPAC Name":"Propanoic anhydride","Molecular Formula":"C6H10O3","SMILES":"CCC(=O)OC(=O)CC","InChI":"InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3","InChIKey":"WYVAMUWZEOHJOQ-UHFFFAOYSA-N","Average Mass":130.143,"Monoisotopic Mass":130.06299}
{"CAS":"490-75-5","Substance Name":"Homoquinolinic acid","IUPAC Name":"3-(Carboxymethyl)pyridine-2-carboxylic acid","Molecular Formula":"C8H7NO4","SMILES":"OC(=O)CC1=C(N=CC=C1)C(O)=O","InChI":"InChI=1S/C8H7NO4/c10-6(11)4-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)","InChIKey":"HQPMJFFEXJELOQ-UHFFFAOYSA-N","Average Mass":181.147,"Monoisotopic Mass":181.03751}
{"CAS":"140-10-3","Substance Name":"E-Cinnamic acid","IUPAC Name":"(2E)-3-Phenylprop-2-enoic acid","Molecular Formula":"C9H8O2","SMILES":"OC(=O)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+","InChIKey":"WBYWAXJHAXSJNI-VOTSOKGWSA-N","Average Mass":148.161,"Monoisotopic Mass":148.05243}
{"CAS":"79599-97-6","Substance Name":"4-(6-Methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)-1,2-benzenediol","IUPAC Name":"4-(6-Methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol","Molecular Formula":"C14H15NO2S","SMILES":"CN1CC(C2=C(C1)SC=C2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C14H15NO2S/c1-15-7-11(10-4-5-18-14(10)8-15)9-2-3-12(16)13(17)6-9/h2-6,11,16-17H,7-8H2,1H3","InChIKey":"SYHALWYYSDMSLE-UHFFFAOYSA-N","Average Mass":261.34,"Monoisotopic Mass":261.08235}
{"CAS":"29110-47-2","Substance Name":"Guanfacine","IUPAC Name":"N-Carbamimidoyl-2-(2,6-dichlorophenyl)acetamide","Molecular Formula":"C9H9Cl2N3O","SMILES":"NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)","InChIKey":"INJOMKTZOLKMBF-UHFFFAOYSA-N","Average Mass":246.09,"Monoisotopic Mass":245.01227}
{"CAS":"78836-99-4","Substance Name":"Alnusiin","IUPAC Name":"(7aR,9aR,21aS,21bR)-1,2,3,9,13,14,15,16,17,18,25,26,30,33-Tetradecahydroxy-7,7a,9,9a,21a,21b-hexahydro-5H,23H,28H-29,31-(ethanediylidene)benzo[h]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2\n-c]pyrano[4,3,2-mn][2,6,10]benzotrioxacyclopentadecine-5,11,20,23,28-pentone","Molecular Formula":"C41H26O26","SMILES":"[H]C1(O)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=C(O)C=C4C(=O)OC5=C(C4=C3O)C(=CC(O)=C5O)C(=O)O[C@@]2([H])[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H]","InChI":"InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/t17-,32-,34+,35-,41?/m1/s1","InChIKey":"OAZHOQDMOPZBMN-RBKPYHMISA-N","Average Mass":934.633,"Monoisotopic Mass":934.07123}
{"CAS":"474-69-1","Substance Name":"Lumisterol","IUPAC Name":"(22E)-9beta,10alpha-Ergosta-5,7,22-trien-3beta-ol","Molecular Formula":"C28H44O","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C","InChI":"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26+,27+,28+/m0/s1","InChIKey":"DNVPQKQSNYMLRS-YAPGYIAOSA-N","Average Mass":396.659,"Monoisotopic Mass":396.33922}
{"CAS":"542-92-7","Substance Name":"1,3-Cyclopentadiene","IUPAC Name":"Cyclopenta-1,3-diene","Molecular Formula":"C5H6","SMILES":"C1C=CC=C1","InChI":"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2","InChIKey":"ZSWFCLXCOIISFI-UHFFFAOYSA-N","Average Mass":66.103,"Monoisotopic Mass":66.04695}
{"CAS":"54-91-1","Substance Name":"Pipobroman","IUPAC Name":"1,1'-(Piperazine-1,4-diyl)bis(3-bromopropan-1-one)","Molecular Formula":"C10H16Br2N2O2","SMILES":"BrCCC(=O)N1CCN(CC1)C(=O)CCBr","InChI":"InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2","InChIKey":"NJBFOOCLYDNZJN-UHFFFAOYSA-N","Average Mass":356.058,"Monoisotopic Mass":353.95785}
{"CAS":"167782-17-4","Substance Name":"Epolactaene","Molecular Formula":"C21H27NO6","SMILES":"[H]N1C(=O)[C@]2(O[C@@]2([H])C1(C)O)C(=O)C(\\C)=C\\CC\\C=C\\C(\\C)=C\\C(=C/C)\\C(=O)OC","InChI":"InChI=1S/C21H27NO6/c1-6-15(17(24)27-5)12-13(2)10-8-7-9-11-14(3)16(23)21-18(28-21)20(4,26)22-19(21)25/h6,8,10-12,18,26H,7,9H2,1-5H3,(H,22,25)/b10-8+,13-12+,14-11+,15-6+/t18-,20?,21-/m0/s1","InChIKey":"GFRNQYUCUNYIEN-ZLXMTJSISA-N","Average Mass":389.448,"Monoisotopic Mass":389.18384}
{"CAS":"60748-06-3","Substance Name":"Gastrin 17","Molecular Formula":"C97H124N20O31S","SMILES":"CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","InChI":"InChI=1S/C97H124N20O31S/c1-49(2)39-68(114-95(146)71(43-54-46-100-59-18-11-9-16-57(54)59)116-97(148)73-19-12-37-117(73)76(121)48-102-85(136)60-24-30-74(119)104-60)93(144)110-65(29-35-81(130)131)91(142)109-64(28-34-80(128)129)90(141)108-63(27-33-79(126)127)89(140)107-62(26-32-78(124)125)88(139)106-61(25-31-77(122)123)87(138)103-50(3)84(135)113-69(41-52-20-22-55(118)23-21-52)86(137)101-47-75(120)105-70(42-53-45-99-58-17-10-8-15-56(53)58)94(145)111-66(36-38-149-4)92(143)115-72(44-82(132)133)96(147)112-67(83(98)134)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,60-73,99-100,118H,12,19,24-44,47-48H2,1-4H3,(H2,98,134)(H,101,137)(H,102,136)(H,103,138)(H,104,119)(H,105,120)(H,106,139)(H,107,140)(H,108,141)(H,109,142)(H,110,144)(H,111,145)(H,112,147)(H,113,135)(H,114,146)(H,115,143)(H,116,148)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1","InChIKey":"GKDWRERMBNGKCZ-RNXBIMIWSA-N","Average Mass":2098.23,"Monoisotopic Mass":2096.84621}
{"CAS":"4299-57-4","Substance Name":"Plastoquinone","IUPAC Name":"2,3-Dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C53H80O2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(=O)C(C)=C(C)C1=O","InChI":"InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+","InChIKey":"FKUYMLZIRPABFK-IQSNHBBHSA-N","Average Mass":749.221,"Monoisotopic Mass":748.61583}
{"CAS":"95809-78-2","Substance Name":"6,8-Bis[(phenylmethyl)thio]octanoic acid","IUPAC Name":"6,8-Bis(benzylsulfanyl)octanoic acid","Molecular Formula":"C22H28O2S2","SMILES":"OC(=O)CCCCC(CCSCC1=CC=CC=C1)SCC1=CC=CC=C1","InChI":"InChI=1/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)","InChIKey":"ZYRLHJIMTROTBO-UHFFFAOYSA-N","Average Mass":388.58,"Monoisotopic Mass":388.15307}
{"CAS":"39186-49-7","Substance Name":"4-(Hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2,2-diphenylbutanamide","IUPAC Name":"4-(Hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2,2-diphenylbutanamide","Molecular Formula":"C23H29N3O","SMILES":"NC(=O)C(CCN1CCN2CCCC2C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H29N3O/c24-22(27)23(19-8-3-1-4-9-19,20-10-5-2-6-11-20)13-15-25-16-17-26-14-7-12-21(26)18-25/h1-6,8-11,21H,7,12-18H2,(H2,24,27)","InChIKey":"SEINJQWGYXAADT-UHFFFAOYSA-N","Average Mass":363.505,"Monoisotopic Mass":363.23106}
{"CAS":"109-60-4","Substance Name":"Propyl acetate","IUPAC Name":"Propyl acetate","Molecular Formula":"C5H10O2","SMILES":"CCCOC(C)=O","InChI":"InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3","InChIKey":"YKYONYBAUNKHLG-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"85269-22-3","Substance Name":"Betaenone A","IUPAC Name":"(1R,3Z,4S,4aS,6R,8R,8aS,9S,10R)-10-[(2R)-Butan-2-yl]-4,6,9-trihydroxy-3-(hydroxymethylidene)-1,6,8,9-tetramethyloctahydro-1,4-ethanonaphthalen-2(1H)-one","Molecular Formula":"C21H34O5","SMILES":"[H][C@]12C[C@](C)(O)C[C@@H](C)[C@]1([H])[C@@]1(C)C(=O)\\C(=C/O)[C@]2(O)[C@@](C)(O)[C@]1([H])[C@H](C)CC","InChI":"InChI=1S/C21H34O5/c1-7-11(2)16-19(5)15-12(3)8-18(4,24)9-13(15)21(26,20(16,6)25)14(10-22)17(19)23/h10-13,15-16,22,24-26H,7-9H2,1-6H3/b14-10+/t11-,12-,13+,15+,16-,18-,19-,20+,21+/m1/s1","InChIKey":"FHJXKTOXQHRDTL-PSWVRJCXSA-N","Average Mass":366.498,"Monoisotopic Mass":366.24062}
{"CAS":"13138-45-9","Substance Name":"Nickel bis(nitrate)","IUPAC Name":"Nickel(2+) dinitrate","Molecular Formula":"N2NiO6","SMILES":"[Ni++].[O-]N(=O)=O.[O-]N(=O)=O","InChI":"InChI=1S/2NO3.Ni/c2*2-1(3)4;/q2*-1;+2","InChIKey":"KBJMLQFLOWQJNF-UHFFFAOYSA-N","Average Mass":182.701,"Monoisotopic Mass":181.91098}
{"CAS":"106-95-6","Substance Name":"Allyl bromide","IUPAC Name":"3-Bromoprop-1-ene","Molecular Formula":"C3H5Br","SMILES":"BrCC=C","InChI":"InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2","InChIKey":"BHELZAPQIKSEDF-UHFFFAOYSA-N","Average Mass":120.977,"Monoisotopic Mass":119.95746}
{"CAS":"54081-48-0","Substance Name":"Isoastilbin","IUPAC Name":"(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside","Molecular Formula":"C21H22O11","SMILES":"[H][C@@]1(O[C@@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@]2([H])C2=CC(O)=C(O)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1","InChIKey":"ZROGCCBNZBKLEL-OOHAXVOVSA-N","Average Mass":450.396,"Monoisotopic Mass":450.11621}
{"CAS":"NOCAS_1021434","Substance Name":"Vibrio cholerae"}
{"CAS":"9003-04-7","Substance Name":"Sodium polyacrylate","Molecular Formula":"(C3H4O2)n(Na)x","SMILES":"[Na].OC(=O)C=C |lp:1:2,3:2,Sg:n:1,5,3,4,2::ht,Sg:n:0:x:ht|","InChI":"InChI=1S/C3H4O2.Na/c1-2-3(4)5;/h2H,1H2,(H,4,5);"}
{"CAS":"12772-35-9","Substance Name":"Butirosin"}
{"CAS":"10405-02-4","Substance Name":"Trospium chloride","Molecular Formula":"C25H30ClNO3","SMILES":"[Cl-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1","InChI":"InChI=1S/C25H30NO3.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;/h1-6,9-12,21-23,28H,7-8,13-18H2;1H/q+1;/p-1/t21-,22+,23+;","InChIKey":"RVCSYOQWLPPAOA-QKYUOBHYSA-M","Average Mass":427.97,"Monoisotopic Mass":427.19142}
{"CAS":"52-53-9","Substance Name":"(+/-)-Verapamil","IUPAC Name":"2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile","Molecular Formula":"C27H38N2O4","SMILES":"COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC=C(OC)C(OC)=C2)C=C1OC","InChI":"InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3","InChIKey":"SGTNSNPWRIOYBX-UHFFFAOYSA-N","Average Mass":454.611,"Monoisotopic Mass":454.28316}
{"CAS":"82391-14-8","Substance Name":"Thallane","Molecular Formula":"H3Tl","SMILES":"[H][Tl]([H])[H]","InChI":"InChI=1S/Tl.3H","InChIKey":"NWUWMQRSDSSETA-UHFFFAOYSA-N","Average Mass":207.4,"Monoisotopic Mass":207.9979}
{"CAS":"79440-51-0","Substance Name":"1-[4,5-Dimethoxy-2-(methylsulfanyl)phenyl]-2-propanamine","IUPAC Name":"1-[4,5-Dimethoxy-2-(methylsulfanyl)phenyl]propan-2-amine","Molecular Formula":"C12H19NO2S","SMILES":"COC1=CC(CC(C)N)=C(SC)C=C1OC","InChI":"InChI=1/C12H19NO2S/c1-8(13)5-9-6-10(14-2)11(15-3)7-12(9)16-4/h6-8H,5,13H2,1-4H3","InChIKey":"GQUWSNDODZTHKC-UHFFFAOYSA-N","Average Mass":241.35,"Monoisotopic Mass":241.11365}
{"CAS":"1107631-55-9","Substance Name":"Nitensidine D","Molecular Formula":"C11H21N3","SMILES":"CC(C)=CCC\\C(C)=C\\CNC(N)=N","InChI":"InChI=1S/C11H21N3/c1-9(2)5-4-6-10(3)7-8-14-11(12)13/h5,7H,4,6,8H2,1-3H3,(H4,12,13,14)/b10-7+","InChIKey":"WDTUVHUDPPUQMN-JXMROGBWSA-N","Average Mass":195.31,"Monoisotopic Mass":195.17355}
{"CAS":"77400-65-8","Substance Name":"2,12-Dimethoxy-7-methyl-6-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-dibenzo[d,f]azonin-1-ol","IUPAC Name":"2,12-Dimethoxy-7-methyl-6-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-dibenzo[d,f]azonin-1-ol","Molecular Formula":"C27H31NO3","SMILES":"COC1=CC2=C(CCN(C)C(CCC3=CC=CC=C3)CC3=CC=C(OC)C(O)=C23)C=C1","InChI":"InChI=1/C27H31NO3/c1-28-16-15-20-10-13-23(30-2)18-24(20)26-21(11-14-25(31-3)27(26)29)17-22(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,22,29H,9,12,15-17H2,1-3H3","InChIKey":"IORHSKBXWWSQME-UHFFFAOYSA-N","Average Mass":417.549,"Monoisotopic Mass":417.23039}
{"CAS":"98159-82-1","Substance Name":"Hydroxynefazodone","IUPAC Name":"2-{3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl}-5-(1-hydroxyethyl)-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one","Molecular Formula":"C25H32ClN5O3","SMILES":"CC(O)C1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1","InChI":"InChI=1/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3","InChIKey":"VKGQYGXMUUBRBD-UHFFFAOYSA-N","Average Mass":486.01,"Monoisotopic Mass":485.21937}
{"CAS":"13517-00-5","Substance Name":"Copper hydride (CuH)","Molecular Formula":"CuH","SMILES":"[H-].[Cu-]","InChI":"InChI=1S/Cu.H/q2*-1","InChIKey":"LKTHSZJMZPTYJP-UHFFFAOYSA-N","Average Mass":64.555,"Monoisotopic Mass":63.93852}
{"CAS":"110320-72-4","Substance Name":"Oxymorphone-3-methoxynaltrexonazine","IUPAC Name":"6-{[17-(Cyclopropylmethyl)-14-hydroxy-3-methoxy-4,5-epoxymorphinan-6-ylidene]hydrazinylidene}-17-methyl-4,5-epoxymorphinan-3,14-diol","Molecular Formula":"C38H44N4O6","SMILES":"COC1=C2OC3C(CCC4(O)C5CC(C=C1)=C2C34CCN5CC1CC1)=NN=C1CCC2(O)C3CC4=C5C(OC1C25CCN3C)=C(O)C=C4","InChI":"InChI=1/C38H44N4O6/c1-41-15-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,44)27(41)17-21)39-40-24-10-12-38(45)28-18-22-6-8-26(46-2)32-30(22)36(38,34(24)48-32)14-16-42(28)19-20-3-4-20/h5-8,20,27-28,33-34,43-45H,3-4,9-19H2,1-2H3","InChIKey":"ORPKJVOXWSMNDJ-UHFFFAOYSA-N","Average Mass":652.792,"Monoisotopic Mass":652.32609}
{"CAS":"7310-95-4","Substance Name":"Diformylcresol","IUPAC Name":"2-Hydroxy-5-methylbenzene-1,3-dicarbaldehyde","Molecular Formula":"C9H8O3","SMILES":"CC1=CC(C=O)=C(O)C(C=O)=C1","InChI":"InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3","InChIKey":"ZBOUXALQDLLARY-UHFFFAOYSA-N","Average Mass":164.16,"Monoisotopic Mass":164.04734}
{"CAS":"70855-59-3","Substance Name":"Mutisianthol","IUPAC Name":"(1S,3R)-3,6-Dimethyl-1-(2-methylprop-1-en-1-yl)-2,3-dihydro-1H-inden-5-ol","Molecular Formula":"C15H20O","SMILES":"C[C@@H]1C[C@@H](C=C(C)C)C2=CC(C)=C(O)C=C12","InChI":"InChI=1S/C15H20O/c1-9(2)5-12-6-10(3)13-8-15(16)11(4)7-14(12)13/h5,7-8,10,12,16H,6H2,1-4H3/t10-,12-/m1/s1","InChIKey":"SVNPNOPENVFTBB-ZYHUDNBSSA-N","Average Mass":216.324,"Monoisotopic Mass":216.15141}
{"CAS":"5451-51-4","Substance Name":"Acetic acid, iodo-, diester with ethylene glycol","IUPAC Name":"Ethane-1,2-diyl bis(iodoacetate)","Molecular Formula":"C6H8I2O4","SMILES":"ICC(=O)OCCOC(=O)CI","InChI":"InChI=1S/C6H8I2O4/c7-3-5(9)11-1-2-12-6(10)4-8/h1-4H2","InChIKey":"KBCCFFGCRDUANG-UHFFFAOYSA-N","Average Mass":397.935,"Monoisotopic Mass":397.8512}
{"CAS":"10192-29-7","Substance Name":"Chloric acid, ammonium salt","IUPAC Name":"Chloric acid--ammonia (1/1)","Molecular Formula":"ClH4NO3","SMILES":"N.O[Cl](=O)=O","InChI":"InChI=1S/ClHO3.H3N/c2-1(3)4;/h(H,2,3,4);1H3","InChIKey":"KHPLPBHMTCTCHA-UHFFFAOYSA-N","Average Mass":101.49,"Monoisotopic Mass":100.98797}
{"CAS":"18288-22-7","Substance Name":"Bismuthine","IUPAC Name":"Bismuthane","Molecular Formula":"BiH3","SMILES":"[H][Bi]([H])[H]","InChI":"InChI=1S/Bi.3H","InChIKey":"BPBOBPIKWGUSQG-UHFFFAOYSA-N","Average Mass":212.004,"Monoisotopic Mass":212.00388}
{"CAS":"85589-24-8","Substance Name":"8-Hydroxy-10-[3-(oct-2-en-1-yl)oxiran-2-yl]deca-5,9-dienoic acid","IUPAC Name":"8-Hydroxy-10-[3-(oct-2-en-1-yl)oxiran-2-yl]deca-5,9-dienoic acid","Molecular Formula":"C20H32O4","SMILES":"CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(O)=O","InChI":"InChI=1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)","InChIKey":"SGTUOBURCVMACZ-UHFFFAOYSA-N","Average Mass":336.472,"Monoisotopic Mass":336.23006}
{"CAS":"9004-38-0","Substance Name":"Cellulose acetate phthalate","IUPAC Name":"6-O-Acetyl-4-O-[6-O-acetyl-3-O-(2-carboxybenzoyl)-beta-D-glucopyranosyl]-2-O-(2-carboxybenzoyl)-beta-D-glucopyranose","Molecular Formula":"C32H34O19","SMILES":"CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](O)[C@H](OC(=O)C3=CC=CC=C3C(O)=O)[C@H]2O)[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2C(O)=O)[C@@H]1O","InChI":"InChI=1S/C32H34O19/c1-13(33)45-11-19-21(35)25(49-29(42)17-9-5-3-7-15(17)27(38)39)23(37)32(48-19)51-24-20(12-46-14(2)34)47-31(44)26(22(24)36)50-30(43)18-10-6-4-8-16(18)28(40)41/h3-10,19-26,31-32,35-37,44H,11-12H2,1-2H3,(H,38,39)(H,40,41)/t19-,20-,21-,22+,23-,24-,25+,26-,31-,32+/m1/s1","InChIKey":"DMNFZTKVDDFCQE-WJXNTJCASA-N","Average Mass":722.605,"Monoisotopic Mass":722.16943}
{"CAS":"166663-25-8","Substance Name":"Anidulafungin","IUPAC Name":"N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H\n-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-3~4~-(pentyloxy)[1~1~,2~1~:2~4~,3~1~-terphenyl]-1~4~-carboxamide","Molecular Formula":"C58H73N7O17","SMILES":"[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)C(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O","InChI":"InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46?,47-,48-,49-,50-,54+/m0/s1","InChIKey":"JHVAMHSQVVQIOT-ZMSNMORZSA-N","Average Mass":1140.254,"Monoisotopic Mass":1139.50629}
{"CAS":"108-99-6","Substance Name":"3-Methylpyridine","IUPAC Name":"3-Methylpyridine","Molecular Formula":"C6H7N","SMILES":"CC1=CC=CN=C1","InChI":"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","InChIKey":"ITQTTZVARXURQS-UHFFFAOYSA-N","Average Mass":93.129,"Monoisotopic Mass":93.05785}
{"CAS":"524-95-8","Substance Name":"2-Aminoethoxydiphenyl borate","IUPAC Name":"2-Aminoethyl diphenylborinate","Molecular Formula":"C14H16BNO","SMILES":"NCCOB(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2","InChIKey":"BLZVCIGGICSWIG-UHFFFAOYSA-N","Average Mass":225.1,"Monoisotopic Mass":225.13249}
{"CAS":"2883-98-9","Substance Name":"Isoasaron","IUPAC Name":"1,2,4-Trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene","Molecular Formula":"C12H16O3","SMILES":"COC1=CC(OC)=C(OC)C=C1\\C=C\\C","InChI":"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+","InChIKey":"RKFAZBXYICVSKP-AATRIKPKSA-N","Average Mass":208.257,"Monoisotopic Mass":208.10994}
{"CAS":"155229-75-7","Substance Name":"(3R,5S)-Fluvastatin","Molecular Formula":"C24H26FNO4","SMILES":"CC(C)N1C(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C2=CC=CC=C12)C1=CC=C(F)C=C1","InChI":"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1","InChIKey":"HQAXQLUVPWIKNO-LPBINRMYSA-N","Average Mass":411.473,"Monoisotopic Mass":411.18459}
{"CAS":"117-37-3","Substance Name":"Anisindione","IUPAC Name":"2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione","Molecular Formula":"C16H12O3","SMILES":"COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3","InChIKey":"XRCFXMGQEVUZFC-UHFFFAOYSA-N","Average Mass":252.269,"Monoisotopic Mass":252.07864}
{"CAS":"17439-11-1","Substance Name":"Dihydrogen hexafluorotitanate(2-)","Molecular Formula":"F6H2Ti","SMILES":"[H+].[H+].[F-][Ti+4]([F-])([F-])([F-])([F-])[F-]","InChI":"InChI=1S/6FH.Ti/h6*1H;/q;;;;;;+4/p-4","InChIKey":"PFSXARRIPPWGNC-UHFFFAOYSA-J","Average Mass":163.873,"Monoisotopic Mass":163.95401}
{"CAS":"54549-19-8","Substance Name":"(2S,3R)-2-[(R)-(4-Chlorophenyl)(phenyl)methyl]quinuclidin-3-ol","IUPAC Name":"(2S,3R)-2-[(4-Chlorophenyl)(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol","Molecular Formula":"C20H22ClNO","SMILES":"[H][C@]1(C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)[C@H](O)C2CCN1CC2","InChI":"InChI=1S/C20H22ClNO/c21-17-8-6-15(7-9-17)18(14-4-2-1-3-5-14)19-20(23)16-10-12-22(19)13-11-16/h1-9,16,18-20,23H,10-13H2/t18?,19-,20+/m0/s1","InChIKey":"JXCMZYHEZWCLOD-NRRUETGQSA-N","Average Mass":327.85,"Monoisotopic Mass":327.13899}
{"CAS":"331771-20-1","Substance Name":"ZM-447439","IUPAC Name":"N-[4-({6-Methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)phenyl]benzamide","Molecular Formula":"C29H31N5O4","SMILES":"COC1=C(OCCCN2CCOCC2)C=C2N=CN=C(NC3=CC=C(NC(=O)C4=CC=CC=C4)C=C3)C2=C1","InChI":"InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)","InChIKey":"OGNYUTNQZVRGMN-UHFFFAOYSA-N","Average Mass":513.598,"Monoisotopic Mass":513.2376}
{"CAS":"7281-04-1","Substance Name":"Benzyldodecyldimethylammonium bromide","IUPAC Name":"N-Benzyl-N,N-dimethyldodecan-1-aminium bromide","Molecular Formula":"C21H38BrN","SMILES":"[Br-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1","InChI":"InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1","InChIKey":"KHSLHYAUZSPBIU-UHFFFAOYSA-M","Average Mass":384.446,"Monoisotopic Mass":383.21876}
{"CAS":"84638-28-8","Substance Name":"Pericine","IUPAC Name":"(5E,6R)-5-Ethylidene-7-methylidene-1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole","Molecular Formula":"C19H22N2","SMILES":"[H][C@@]12CCN(C\\C1=C\\C)CCC1=C(NC3=C1C=CC=C3)C2=C","InChI":"InChI=1S/C19H22N2/c1-3-14-12-21-10-8-15(14)13(2)19-17(9-11-21)16-6-4-5-7-18(16)20-19/h3-7,15,20H,2,8-12H2,1H3/b14-3-/t15-/m0/s1","InChIKey":"VAUGOKMDSLQYNG-WNDJQJCJSA-N","Average Mass":278.399,"Monoisotopic Mass":278.1783}
{"CAS":"41114-59-4","Substance Name":"Bis(bromozinciomethyl)zinc;tetrahydrofuran","Molecular Formula":"C6H12Br2OZn3","SMILES":"C1CCOC1.Br[Zn]C[Zn]C[Zn]Br","InChI":"InChI=1S/C4H8O.2CH2.2BrH.3Zn/c1-2-4-5-3-1;;;;;;;/h1-4H2;2*1H2;2*1H;;;/q;;;;;;2*+1/p-2","InChIKey":"CCTHTLJWXPUNGT-UHFFFAOYSA-L","Average Mass":456.11,"Monoisotopic Mass":449.71292}
{"CAS":"354-58-5","Substance Name":"1,1,1-Trichloro-2,2,2-trifluoroethane","IUPAC Name":"1,1,1-Trichloro-2,2,2-trifluoroethane","Molecular Formula":"C2Cl3F3","SMILES":"FC(F)(F)C(Cl)(Cl)Cl","InChI":"InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8","InChIKey":"BOSAWIQFTJIYIS-UHFFFAOYSA-N","Average Mass":187.37,"Monoisotopic Mass":185.90177}
{"CAS":"12142-41-5","Substance Name":"Potassium manganate(V)","IUPAC Name":"Tripotassium tetrakis(oxido)manganate(3-)","Molecular Formula":"K3MnO4","SMILES":"[K+].[K+].[K+].O=[Mn-3](=O)(=O)=O","InChI":"InChI=1S/3K.Mn.4O/q3*+1;-3;;;;","InChIKey":"BABZALCEXXHDEO-UHFFFAOYSA-N","Average Mass":236.229,"Monoisotopic Mass":235.80882}
{"CAS":"47141-42-4","Substance Name":"Levobunolol","IUPAC Name":"5-[(2S)-3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one","Molecular Formula":"C17H25NO3","SMILES":"CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O","InChI":"InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1","InChIKey":"IXHBTMCLRNMKHZ-LBPRGKRZSA-N","Average Mass":291.391,"Monoisotopic Mass":291.18344}
{"CAS":"1303-52-2","Substance Name":"Gold hydroxide (Au(OH)3)","IUPAC Name":"Gold(3+) trihydroxide","Molecular Formula":"AuH3O3","SMILES":"O[Au](O)O","InChI":"InChI=1S/Au.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"WDZVNNYQBQRJRX-UHFFFAOYSA-K","Average Mass":247.988,"Monoisotopic Mass":247.97479}
{"CAS":"15574-96-6","Substance Name":"Pizotyline","IUPAC Name":"4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine","Molecular Formula":"C19H21NS","SMILES":"CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2","InChI":"InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3","InChIKey":"FIADGNVRKBPQEU-UHFFFAOYSA-N","Average Mass":295.44,"Monoisotopic Mass":295.13947}
{"CAS":"388575-52-8","Substance Name":"4-[5-(4-Butylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine","Molecular Formula":"C17H23N3O","SMILES":"CCCCC1CCC(CC1)C1=NC(=NO1)C1=CC=NC=C1","InChI":"InChI=1S/C17H23N3O/c1-2-3-4-13-5-7-15(8-6-13)17-19-16(20-21-17)14-9-11-18-12-10-14/h9-13,15H,2-8H2,1H3","InChIKey":"OAVLEYPTWABFLF-UHFFFAOYSA-N","Average Mass":285.391,"Monoisotopic Mass":285.18411}
{"CAS":"906748-38-7","Substance Name":"(3Z)-3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one","Molecular Formula":"C16H10N2O2","SMILES":"O=C1NC2=C(C=CC=C2)\\C1=C1\\NC2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-","InChIKey":"CRDNMYFJWFXOCH-YPKPFQOOSA-N","Average Mass":262.268,"Monoisotopic Mass":262.07423}
{"CAS":"550999-75-2","Substance Name":"Encenicline","Molecular Formula":"C16H17ClN2OS","SMILES":"ClC1=C2SC(=CC2=CC=C1)C(=O)N[C@H]1CN2CCC1CC2","InChI":"InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1","InChIKey":"SSRDSYXGYPJKRR-ZDUSSCGKSA-N","Average Mass":320.84,"Monoisotopic Mass":320.07501}
{"CAS":"1566571-34-3","Substance Name":"4-Chloro-2,5-dimethoxy-N-((3-methoxyphenyl)methyl)-benzeneethanamine","IUPAC Name":"2-(4-Chloro-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C18H22ClNO3","SMILES":"COC1=CC(CNCCC2=CC(OC)=C(Cl)C=C2OC)=CC=C1","InChI":"InChI=1S/C18H22ClNO3/c1-21-15-6-4-5-13(9-15)12-20-8-7-14-10-18(23-3)16(19)11-17(14)22-2/h4-6,9-11,20H,7-8,12H2,1-3H3","InChIKey":"CSLNJUOCJZCEIR-UHFFFAOYSA-N","Average Mass":335.83,"Monoisotopic Mass":335.12882}
{"CAS":"3734-52-9","Substance Name":"trans-(-)-Metazocine","IUPAC Name":"(2R,6R)-3,6,11-Trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C15H21NO","SMILES":"CC1[C@H]2CC3=C(C=C(O)C=C3)[C@]1(C)CCN2C","InChI":"InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10?,14-,15-/m1/s1","InChIKey":"YGSVZRIZCHZUHB-VRFXOJNMSA-N","Average Mass":231.339,"Monoisotopic Mass":231.16231}
{"CAS":"8012-95-1","Substance Name":"Mineral oil - includes paraffin oil"}
{"CAS":"7380-39-4","Substance Name":"5-(Geranyloxy)-7-methoxycoumarin","Molecular Formula":"C20H24O4","SMILES":"COC1=CC(OC\\C=C(/C)CCC=C(C)C)=C2C=CC(=O)OC2=C1","InChI":"InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+","InChIKey":"WXUOSNJWDJOHGW-XNTDXEJSSA-N","Average Mass":328.408,"Monoisotopic Mass":328.16746}
{"CAS":"49863-48-1","Substance Name":"Verdamicin","IUPAC Name":"(1S,2S,3R,4S,6R)-4,6-Diamino-3-{[(2R,3S)-3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside","Molecular Formula":"C20H39N5O7","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](N)C[C@@H](N)[C@]([H])(O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)OC(=CC[C@@H]1N)C(C)N","InChI":"InChI=1S/C20H39N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h5,8-11,13-19,25-28H,4,6-7,21-24H2,1-3H3/t8?,9-,10-,11+,13-,14+,15+,16-,17+,18-,19+,20-/m0/s1","InChIKey":"XUSXOPRDIDWMFO-URTZJOLISA-N","Average Mass":461.56,"Monoisotopic Mass":461.28495}
{"CAS":"143183-63-5","Substance Name":"adhyperforin","IUPAC Name":"4-Hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione","Molecular Formula":"C36H54O4","SMILES":"CCC(C)C(=O)C12C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O","InChI":"InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3","InChIKey":"MGKCAFQXBAFOSW-UHFFFAOYSA-N","Average Mass":550.824,"Monoisotopic Mass":550.40221}
{"CAS":"519-73-3","Substance Name":"Benzhydrylbenzene","IUPAC Name":"1,1',1''-Methanetriyltribenzene","Molecular Formula":"C19H16","SMILES":"C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H","InChIKey":"AAAQKTZKLRYKHR-UHFFFAOYSA-N","Average Mass":244.337,"Monoisotopic Mass":244.1252}
{"CAS":"7440-58-6","Substance Name":"Hafnium","IUPAC Name":"Hafnium","Molecular Formula":"Hf","SMILES":"[Hf]","InChI":"InChI=1S/Hf","InChIKey":"VBJZVLUMGGDVMO-UHFFFAOYSA-N","Average Mass":178.49,"Monoisotopic Mass":179.94656}
{"CAS":"1141-38-4","Substance Name":"2,6-Naphthalenedicarboxylic acid","IUPAC Name":"Naphthalene-2,6-dicarboxylic acid","Molecular Formula":"C12H8O4","SMILES":"OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O","InChI":"InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)","InChIKey":"RXOHFPCZGPKIRD-UHFFFAOYSA-N","Average Mass":216.192,"Monoisotopic Mass":216.04226}
{"CAS":"NOCAS_1027112","Substance Name":"Perindopril/indapamide","Molecular Formula":"C35H48ClN5O8S","SMILES":"CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O.[H]C(CCC)(N[C@@H](C)C(=O)N1[C@@]([H])(C[C@]2([H])CCCC[C@]12[H])C(O)=O)C(=O)OCC","InChI":"InChI=1S/C19H32N2O5.C16H16ClN3O3S/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h12-16,20H,4-11H2,1-3H3,(H,23,24);2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t12-,13-,14-,15-,16-;/m0./s1","InChIKey":"LRRJSCKXFJTRLC-MHXJNQAMSA-N","Average Mass":734.31,"Monoisotopic Mass":733.29121}
{"CAS":"1380087-89-7","Substance Name":"CPI-0610","Molecular Formula":"C20H16ClN3O2","SMILES":"CC1=NOC2=C1C1=C(C=CC=C1)C(=N[C@H]2CC(N)=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1","InChIKey":"GCWIQUVXWZWCLE-INIZCTEOSA-N","Average Mass":365.82,"Monoisotopic Mass":365.0931}
{"CAS":"1242087-93-9","Substance Name":"Ravidasvir [USAN]","Molecular Formula":"C42H50N8O6","SMILES":"COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=CC=C(C=C2C=C1)C1=CC=C2NC(=NC2=C1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C","InChI":"InChI=1S/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1","InChIKey":"LCHMHYPWGWYXEL-ZYADHFCISA-N","Average Mass":762.912,"Monoisotopic Mass":762.38533}
{"CAS":"60-99-1","Substance Name":"Levomethotrimeprazine","IUPAC Name":"(2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine","Molecular Formula":"C19H24N2OS","SMILES":"COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1","InChI":"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1","InChIKey":"VRQVVMDWGGWHTJ-CQSZACIVSA-N","Average Mass":328.47,"Monoisotopic Mass":328.16093}
{"CAS":"109-74-0","Substance Name":"Butanenitrile","IUPAC Name":"Butanenitrile","Molecular Formula":"C4H7N","SMILES":"CCCC#N","InChI":"InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChIKey":"KVNRLNFWIYMESJ-UHFFFAOYSA-N","Average Mass":69.107,"Monoisotopic Mass":69.05785}
{"CAS":"11121-32-7","Substance Name":"Mepartricin"}
{"CAS":"195875-68-4","Substance Name":"NS-2359","IUPAC Name":"(1R,2R,3S,5S)-3-(3,4-Dichlorophenyl)-2-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane","Molecular Formula":"C16H21Cl2NO","SMILES":"COC[C@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC(Cl)=C(Cl)C=C1)N2C","InChI":"InChI=1S/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/t11-,12+,13+,16+/m0/s1","InChIKey":"PGYDXVBZYKQYCS-VPWBDBDCSA-N","Average Mass":314.25,"Monoisotopic Mass":313.10002}
{"CAS":"7488-99-5","Substance Name":"alpha-Carotene","IUPAC Name":"(6R)-4,5-Didehydro-5,6-dihydro-beta,beta-carotene","Molecular Formula":"C40H56","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1","InChIKey":"ANVAOWXLWRTKGA-NTXLUARGSA-N","Average Mass":536.888,"Monoisotopic Mass":536.4382}
{"CAS":"30685-43-9","Substance Name":"Methyldigoxin","IUPAC Name":"3beta-{[2,6-Dideoxy-4-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide","Molecular Formula":"C42H66O14","SMILES":"CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C","InChI":"InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1","InChIKey":"IYJMSDVSVHDVGT-PEQKVOOWSA-N","Average Mass":794.976,"Monoisotopic Mass":794.44526}
{"CAS":"6157-87-5","Substance Name":"Trestolone acetate","IUPAC Name":"7alpha-Methyl-3-oxoestr-4-en-17beta-yl acetate","Molecular Formula":"C21H30O3","SMILES":"[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3/t12-,16+,17-,18+,19+,20-,21+/m1/s1","InChIKey":"IVCRCPJOLWECJU-XQVQQVTHSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"NOCAS_1032118","Substance Name":"Taxadienone","Molecular Formula":"C20H30O","SMILES":"CC1=C2CC[C@]3(C)CCC=C(C)[C@H]3C(=O)[C@H](CC1)C2(C)C","InChI":"InChI=1S/C20H30O/c1-13-8-9-16-18(21)17-14(2)7-6-11-20(17,5)12-10-15(13)19(16,3)4/h7,16-17H,6,8-12H2,1-5H3/t16-,17-,20-/m0/s1","InChIKey":"FNHWZFUZPRGYAH-ZWOKBUDYSA-N","Average Mass":286.459,"Monoisotopic Mass":286.22967}
{"CAS":"37967-98-9","Substance Name":"Tienopramine","IUPAC Name":"N,N-Dimethyl-3-(4H-thieno[3,2-b][1]benzazepin-4-yl)propan-1-amine","Molecular Formula":"C17H20N2S","SMILES":"CN(C)CCCN1C2=C(SC=C2)C=CC2=CC=CC=C12","InChI":"InChI=1S/C17H20N2S/c1-18(2)11-5-12-19-15-7-4-3-6-14(15)8-9-17-16(19)10-13-20-17/h3-4,6-10,13H,5,11-12H2,1-2H3","InChIKey":"JFAOODCMLJZILM-UHFFFAOYSA-N","Average Mass":284.42,"Monoisotopic Mass":284.13472}
{"CAS":"49557-75-7","Substance Name":"Glycyl-L-histidyl-L-lysine","IUPAC Name":"Glycyl-L-histidyl-L-lysine","Molecular Formula":"C14H24N6O4","SMILES":"NCCCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)CN)C(O)=O","InChI":"InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1","InChIKey":"MVORZMQFXBLMHM-QWRGUYRKSA-N","Average Mass":340.384,"Monoisotopic Mass":340.1859}
{"CAS":"73815-11-9","Substance Name":"alpha-(p-(5-(Methoxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)-m-tolunitrile","IUPAC Name":"3-({4-[5-(Methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)benzonitrile","Molecular Formula":"C19H18N2O4","SMILES":"COCC1CN(C(=O)O1)C1=CC=C(OCC2=CC(=CC=C2)C#N)C=C1","InChI":"InChI=1/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3","InChIKey":"MVVJINIUPYKZHR-UHFFFAOYSA-N","Average Mass":338.363,"Monoisotopic Mass":338.12666}
{"CAS":"25535-16-4","Substance Name":"3,8-Diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium diiodide","IUPAC Name":"3,8-Diamino-5-{3-[diethyl(methyl)azaniumyl]propyl}-6-phenylphenanthridin-5-ium diiodide","Molecular Formula":"C27H34I2N4","SMILES":"[I-].[I-].CC[N+](C)(CC)CCC[N+]1=C2C=C(N)C=CC2=C2C=CC(N)=CC2=C1C1=CC=CC=C1","InChI":"InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1","InChIKey":"XJMOSONTPMZWPB-UHFFFAOYSA-M","Average Mass":668.406,"Monoisotopic Mass":668.08729}
{"CAS":"302-79-4","Substance Name":"Retinoic acid","IUPAC Name":"Retinoic acid","Molecular Formula":"C20H28O2","SMILES":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O","InChI":"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+","InChIKey":"SHGAZHPCJJPHSC-YCNIQYBTSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"1629229-37-3","Substance Name":"Fezolinetant","Molecular Formula":"C16H15FN6OS","SMILES":"C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(F)C=C1","InChI":"InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1","InChIKey":"PPSNFPASKFYPMN-SECBINFHSA-N","Average Mass":358.4,"Monoisotopic Mass":358.10121}
{"CAS":"56-54-2","Substance Name":"Quinidine","IUPAC Name":"(9S)-6'-Methoxycinchonan-9-ol","Molecular Formula":"C20H24N2O2","SMILES":"[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1","InChI":"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1","InChIKey":"LOUPRKONTZGTKE-LHHVKLHASA-N","Average Mass":324.424,"Monoisotopic Mass":324.18378}
{"CAS":"221115-51-1","Substance Name":"Blazeispirol A","Molecular Formula":"C25H34O4","SMILES":"[H][C@@]12CC[C@]3(O[C@@]4(OC(C)(C)[C@@H](C)[C@H]4O)[C@H]1C)C1=CC=C(OC)C(C)=C1C=C[C@]23C","InChI":"InChI=1S/C25H34O4/c1-14-17-10-12-23(6)18-11-13-24(23,19(17)8-9-20(14)27-7)29-25(15(18)2)21(26)16(3)22(4,5)28-25/h8-10,12,15-16,18,21,26H,11,13H2,1-7H3/t15-,16-,18+,21+,23+,24-,25-/m0/s1","InChIKey":"QJEDIZUTQZCCNK-TVHHQFAESA-N","Average Mass":398.543,"Monoisotopic Mass":398.24571}
{"CAS":"87-09-2","Substance Name":"Almecillin","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{2-[(prop-2-en-1-yl)sulfanyl]acetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C13H18N2O4S2","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)CSCC=C)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1","InChIKey":"QULKGELYPOJSLP-WCABBAIRSA-N","Average Mass":330.42,"Monoisotopic Mass":330.0708}
{"CAS":"60951-19-1","Substance Name":"Ephenidine","Molecular Formula":"C16H19N","SMILES":"CCNC(CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C16H19N/c1-2-17-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3","InChIKey":"IGFZMQXEKIZPDR-UHFFFAOYNA-N","Average Mass":225.335,"Monoisotopic Mass":225.15175}
{"CAS":"1397-94-0","Substance Name":"Antimycin A"}
{"CAS":"253304-60-8","Substance Name":"Dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate","IUPAC Name":"Dimethyl 3,7-dimethyl-9-oxo-2,4-di(pyridin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate","Molecular Formula":"C23H26N4O5","SMILES":"COC(=O)C12CN(C)CC(C(N(C)C1C1=CC=CC=N1)C1=CC=CC=N1)(C(=O)OC)C2=O","InChI":"InChI=1/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3","InChIKey":"NXOACBKUEYYEQP-UHFFFAOYSA-N","Average Mass":438.484,"Monoisotopic Mass":438.19032}
{"CAS":"12627-57-5","Substance Name":"Molybdenum carbide"}
{"CAS":"108964-33-6","Substance Name":"GTPgammaS","Molecular Formula":"C10H16N5O13P3S","SMILES":"NC1=NC(=O)C2=C(N1)N(C=N2)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)C(O)C1O","InChI":"InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)","InChIKey":"XOFLBQFBSOEHOG-UHFFFAOYSA-N","Average Mass":539.24,"Monoisotopic Mass":538.96782}
{"CAS":"157-18-6","Substance Name":"Oxirene","IUPAC Name":"Oxirene","Molecular Formula":"C2H2O","SMILES":"O1C=C1","InChI":"InChI=1S/C2H2O/c1-2-3-1/h1-2H","InChIKey":"BJEYNNFDAPPGST-UHFFFAOYSA-N","Average Mass":42.037,"Monoisotopic Mass":42.01056}
{"CAS":"5937-72-4","Substance Name":"Androstenediol 17-acetate","IUPAC Name":"3beta-Hydroxyandrost-5-en-17beta-yl acetate","Molecular Formula":"C21H32O3","SMILES":"CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1","InChIKey":"BMDNPBLUVJZAEA-BPSSIEEOSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"5694-00-8","Substance Name":"Glycidamide","IUPAC Name":"Oxirane-2-carboxamide","Molecular Formula":"C3H5NO2","SMILES":"NC(=O)C1CO1","InChI":"InChI=1/C3H5NO2/c4-3(5)2-1-6-2/h2H,1H2,(H2,4,5)","InChIKey":"FMAZQSYXRGRESX-UHFFFAOYSA-N","Average Mass":87.078,"Monoisotopic Mass":87.03203}
{"CAS":"113852-37-2","Substance Name":"Cidofovir","IUPAC Name":"({[(2S)-1-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid","Molecular Formula":"C8H14N3O6P","SMILES":"NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1","InChI":"InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1","InChIKey":"VWFCHDSQECPREK-LURJTMIESA-N","Average Mass":279.189,"Monoisotopic Mass":279.06202}
{"CAS":"21923-23-9","Substance Name":"Chlorthiophos I","IUPAC Name":"O-[2,5-Dichloro-4-(methylsulfanyl)phenyl] O,O-diethyl phosphorothioate","Molecular Formula":"C11H15Cl2O3PS2","SMILES":"CCOP(=S)(OCC)OC1=CC(Cl)=C(SC)C=C1Cl","InChI":"InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-6-9(13)11(19-3)7-8(10)12/h6-7H,4-5H2,1-3H3","InChIKey":"JAZJVWLGNLCNDD-UHFFFAOYSA-N","Average Mass":361.23,"Monoisotopic Mass":359.95773}
{"CAS":"2013-58-3","Substance Name":"Meclocycline","IUPAC Name":"(4S,4aR,5S,5aR,12aS)-7-Chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C22H21ClN2O8","SMILES":"CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4Cl)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O","InChI":"InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1","InChIKey":"GGQJXCQBBONZFX-IWVLMIASSA-N","Average Mass":476.87,"Monoisotopic Mass":476.09864}
{"CAS":"127943-53-7","Substance Name":"Discodermolide","IUPAC Name":"(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-Trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl carbamate (non-preferre\nd name)","Molecular Formula":"C33H55NO8","SMILES":"C[C@@H](C\\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)\\C=C/C=C","InChI":"InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1","InChIKey":"AADVCYNFEREWOS-OBRABYBLSA-N","Average Mass":593.802,"Monoisotopic Mass":593.39277}
{"CAS":"14901-08-7","Substance Name":"Cycasin","IUPAC Name":"[(Z)-Methyl-ONN-azoxy]methyl beta-D-glucopyranoside","Molecular Formula":"C8H16N2O7","SMILES":"C\\[N+]([O-])=N\\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1","InChIKey":"YHLRMABUJXBLCK-LBCXAKKBSA-N","Average Mass":252.223,"Monoisotopic Mass":252.09575}
{"CAS":"139886-32-1","Substance Name":"(E)-1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxaldehyde O-methyloxime","Molecular Formula":"C8H14N2O","SMILES":"CO\\N=C\\C1=CCCN(C)C1","InChI":"InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+","InChIKey":"YMMXHEYLRHNXAB-RMKNXTFCSA-N","Average Mass":154.213,"Monoisotopic Mass":154.11061}
{"CAS":"7699-41-4","Substance Name":"Metasilicic acid","IUPAC Name":"Metasilicic acid","Molecular Formula":"H2O3Si","SMILES":"O[Si](O)=O","InChI":"InChI=1S/H2O3Si/c1-4(2)3/h1-2H","InChIKey":"IJKVHSBPTUYDLN-UHFFFAOYSA-N","Average Mass":78.098,"Monoisotopic Mass":77.97732}
{"CAS":"14277-97-5","Substance Name":"L-Domoic acid","IUPAC Name":"(3S,4S)-4-[(2Z,4E,6R)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)-L-proline","Molecular Formula":"C15H21NO6","SMILES":"C[C@H](\\C=C\\C=C(\\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1","InChIKey":"VZFRNCSOCOPNDB-AOKDLOFSSA-N","Average Mass":311.334,"Monoisotopic Mass":311.13689}
{"CAS":"646-30-0","Substance Name":"Nonadecanoic acid","IUPAC Name":"Nonadecanoic acid","Molecular Formula":"C19H38O2","SMILES":"CCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)","InChIKey":"ISYWECDDZWTKFF-UHFFFAOYSA-N","Average Mass":298.511,"Monoisotopic Mass":298.28718}
{"CAS":"220991-32-2","Substance Name":"Robenacoxib","IUPAC Name":"[5-Ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid","Molecular Formula":"C16H13F4NO2","SMILES":"CCC1=CC(CC(O)=O)=C(NC2=C(F)C(F)=CC(F)=C2F)C=C1","InChI":"InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)","InChIKey":"ZEXGDYFACFXQPF-UHFFFAOYSA-N","Average Mass":327.279,"Monoisotopic Mass":327.08824}
{"CAS":"15893-52-4","Substance Name":"2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one","IUPAC Name":"2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one","Molecular Formula":"C9H9NO5","SMILES":"COC1=CC2=C(C=C1)N(O)C(=O)C(O)O2","InChI":"InChI=1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3","InChIKey":"GDNZNIJPBQATCZ-UHFFFAOYSA-N","Average Mass":211.173,"Monoisotopic Mass":211.04807}
{"CAS":"10025-74-8","Substance Name":"Dysprosium(III) chloride","IUPAC Name":"Dysprosium trichloride","Molecular Formula":"Cl3Dy","SMILES":"[Cl-].[Cl-].[Cl-].[Dy+3]","InChI":"InChI=1S/3ClH.Dy/h3*1H;/q;;;+3/p-3","InChIKey":"BOXVSFHSLKQLNZ-UHFFFAOYSA-K","Average Mass":268.85,"Monoisotopic Mass":268.83574}
{"CAS":"288104-79-0","Substance Name":"Surinabant","IUPAC Name":"5-(4-Bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide","Molecular Formula":"C23H23BrCl2N4O","SMILES":"CCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)","InChIKey":"HMXDWDSNPRNUKI-UHFFFAOYSA-N","Average Mass":522.27,"Monoisotopic Mass":520.04323}
{"CAS":"29442-58-8","Substance Name":"Motrazepam","IUPAC Name":"1-(Methoxymethyl)-7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C17H15N3O4","SMILES":"COCN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3","InChIKey":"CWCAUFWLFIUQHP-UHFFFAOYSA-N","Average Mass":325.324,"Monoisotopic Mass":325.10626}
{"CAS":"155030-63-0","Substance Name":"Emodepside","IUPAC Name":"(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-Hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis{[4-(morpholin-4-yl)phenyl]methyl}-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,5,8,11\n,14,17,20,23-octone","Molecular Formula":"C60H90N6O14","SMILES":"CC(C)C[C@@H]1N(C)C(=O)[C@@H](CC2=CC=C(C=C2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC2=CC=C(C=C2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC1=O","InChI":"InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1","InChIKey":"ZMQMTKVVAMWKNY-YSXLEBCMSA-N","Average Mass":1119.408,"Monoisotopic Mass":1118.6515}
{"CAS":"617720-02-2","Substance Name":"HT-0712","IUPAC Name":"(3S,5S)-5-[3-(Cyclopentyloxy)-4-methoxyphenyl]-3-[(3-methylphenyl)methyl]piperidin-2-one","Molecular Formula":"C25H31NO3","SMILES":"COC1=CC=C(C=C1OC1CCCC1)[C@H]1CNC(=O)[C@H](CC2=CC(C)=CC=C2)C1","InChI":"InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1","InChIKey":"ABEJDMOBAFLQNJ-NHCUHLMSSA-N","Average Mass":393.527,"Monoisotopic Mass":393.23039}
{"CAS":"13780-38-6","Substance Name":"Xenon dichloride","Molecular Formula":"Cl2Xe","SMILES":"[Cl-].[Cl-].[Xe++]","InChI":"InChI=1S/2ClH.Xe/h2*1H;/q;;+2/p-2","InChIKey":"OOXYDBGMRVDQSW-UHFFFAOYSA-L","Average Mass":202.19,"Monoisotopic Mass":201.84186}
{"CAS":"NOCAS_1018818","Substance Name":"HeH+","Molecular Formula":"HHe","SMILES":"[He+][H]","InChI":"InChI=1S/HHe/h1H/q+1","InChIKey":"HSFAAVLNFOAYQX-UHFFFAOYSA-N","Average Mass":5.01,"Monoisotopic Mass":5.00988}
{"CAS":"76-15-3","Substance Name":"Chloropentafluoroethane","IUPAC Name":"1-Chloro-1,1,2,2,2-pentafluoroethane","Molecular Formula":"C2ClF5","SMILES":"FC(F)(F)C(F)(F)Cl","InChI":"InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8","InChIKey":"RFCAUADVODFSLZ-UHFFFAOYSA-N","Average Mass":154.46,"Monoisotopic Mass":153.96087}
{"CAS":"94935-63-4","Substance Name":"Ampicillin mixture with Sulbactam","IUPAC Name":"(2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid--(1R,4S)-3,3-dimethyl-2,2,6-trioxo-2lambda~6~-thiabicyclo[3.2.0]heptane-4-carbo\nxylic acid (1/1)","Molecular Formula":"C25H31N3O9S2","SMILES":"CC1(C)[C@@H](C2[C@@H](CC2=O)S1(=O)=O)C(O)=O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C16H19N3O4S.C9H12O5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-9(2)7(8(11)12)6-4(10)3-5(6)15(9,13)14/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-7H,3H2,1-2H3,(H,11,12)/t9-,10-,11+,14-;5-,6?,7+/m11/s1","InChIKey":"KMEGBUCIGMEPME-LQYKFRDPSA-N","Average Mass":581.66,"Monoisotopic Mass":581.15017}
{"CAS":"683-45-4","Substance Name":"Cacodyl cyanide","IUPAC Name":"Dimethylarsinous cyanide","Molecular Formula":"C3H6AsN","SMILES":"C[As](C)C#N","InChI":"InChI=1S/C3H6AsN/c1-4(2)3-5/h1-2H3","InChIKey":"BXASHBJZPLFFPH-UHFFFAOYSA-N","Average Mass":131.01,"Monoisotopic Mass":130.97162}
{"CAS":"1961-84-8","Substance Name":"Pentaheptafulvalene","Molecular Formula":"C12H10","SMILES":"C1=CC(C=C1)=C1C=CC=CC=C1","InChI":"InChI=1S/C12H10/c1-2-4-8-11(7-3-1)12-9-5-6-10-12/h1-10H","InChIKey":"JYRVSRMFQWYDGM-UHFFFAOYSA-N","Average Mass":154.212,"Monoisotopic Mass":154.07825}
{"CAS":"53-34-9","Substance Name":"Fluprednisolone","IUPAC Name":"6alpha-Fluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione","Molecular Formula":"C21H27FO5","SMILES":"C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1","InChIKey":"MYYIMZRZXIQBGI-HVIRSNARSA-N","Average Mass":378.44,"Monoisotopic Mass":378.18425}
{"CAS":"108-59-8","Substance Name":"Dimethyl malonate","IUPAC Name":"Dimethyl propanedioate","Molecular Formula":"C5H8O4","SMILES":"COC(=O)CC(=O)OC","InChI":"InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3","InChIKey":"BEPAFCGSDWSTEL-UHFFFAOYSA-N","Average Mass":132.115,"Monoisotopic Mass":132.04226}
{"CAS":"7718-98-1","Substance Name":"Vanadium chloride (VCl3)","IUPAC Name":"Vanadium(3+) trichloride","Molecular Formula":"Cl3V","SMILES":"Cl[V](Cl)Cl","InChI":"InChI=1S/3ClH.V/h3*1H;/q;;;+3/p-3","InChIKey":"HQYCOEXWFMFWLR-UHFFFAOYSA-K","Average Mass":157.29,"Monoisotopic Mass":155.85052}
{"CAS":"59556-29-5","Substance Name":"1,3-Cyclohexadiene-1-carboxylic acid, 5-amino-, (-)-","IUPAC Name":"(5S)-5-Aminocyclohexa-1,3-diene-1-carboxylic acid","Molecular Formula":"C7H9NO2","SMILES":"N[C@H]1CC(=CC=C1)C(O)=O","InChI":"InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1","InChIKey":"KFNRJXCQEJIBER-ZCFIWIBFSA-N","Average Mass":139.154,"Monoisotopic Mass":139.06333}
{"CAS":"74389-68-7","Substance Name":"1-Hexadecyl-2-acetyl-glycero-3-phosphocholine","IUPAC Name":"(2R)-2-(Acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate","Molecular Formula":"C26H54NO7P","SMILES":"CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O","InChI":"InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1","InChIKey":"HVAUUPRFYPCOCA-AREMUKBSSA-N","Average Mass":523.692,"Monoisotopic Mass":523.36379}
{"CAS":"27790-75-6","Substance Name":"Dihydropyridine"}
{"CAS":"59467-77-5","Substance Name":"Climazolam","IUPAC Name":"8-Chloro-6-(2-chlorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine","Molecular Formula":"C18H13Cl2N3","SMILES":"CC1=NC=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12","InChI":"InChI=1S/C18H13Cl2N3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3","InChIKey":"CHCISLOJADQUNQ-UHFFFAOYSA-N","Average Mass":342.22,"Monoisotopic Mass":341.04865}
{"CAS":"7789-51-7","Substance Name":"Seleninyl bromide","IUPAC Name":"Selenous dibromide","Molecular Formula":"Br2OSe","SMILES":"Br[Se](Br)=O","InChI":"InChI=1S/Br2OSe/c1-4(2)3","InChIKey":"ZWTYAOCEBBZVQQ-UHFFFAOYSA-N","Average Mass":254.778,"Monoisotopic Mass":253.74811}
{"CAS":"8025-81-8","Substance Name":"Spiramycin","IUPAC Name":"[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6\n-methyloxan-2-yl]oxy}-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (non-preferred name)","Molecular Formula":"C44H76N2O14","SMILES":"[H][C@@]1(CC[C@@H]([C@@H](C)O1)N(C)C)O[C@H]1\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](OC)[C@H](OC)[C@@]([H])(O[C@@H]2O[C@H](C)[C@@H](O[C@@]3([H])C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@H]1C","InChI":"InChI=1S/C44H76N2O14/c1-25-22-30(20-21-47)40(60-43-38(49)37(46(9)10)39(28(4)57-43)59-36-24-44(6,51)42(50)29(5)56-36)41(53-12)33(52-11)23-34(48)54-26(2)16-14-13-15-17-32(25)58-35-19-18-31(45(7)8)27(3)55-35/h13-15,17,21,25-33,35-43,49-51H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,30+,31+,32+,33-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-/m1/s1","InChIKey":"NZQPTOYPWKJKCL-SHBXDSBDSA-N","Average Mass":857.092,"Monoisotopic Mass":856.52966}
{"CAS":"28911-01-5","Substance Name":"Triazolam","IUPAC Name":"8-Chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","Molecular Formula":"C17H12Cl2N4","SMILES":"CC1=NN=C2CN=C(C3=C(Cl)C=CC=C3)C3=C(C=CC(Cl)=C3)N12","InChI":"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3","InChIKey":"JOFWLTCLBGQGBO-UHFFFAOYSA-N","Average Mass":343.21,"Monoisotopic Mass":342.0439}
{"CAS":"2962-14-3","Substance Name":"meso-Butestrol","IUPAC Name":"4,4'-[(2R,3S)-Butane-2,3-diyl]diphenol","Molecular Formula":"C16H18O2","SMILES":"C[C@@H]([C@@H](C)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C16H18O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-12,17-18H,1-2H3/t11-,12+","InChIKey":"GDUYFVYTXYOMSJ-TXEJJXNPSA-N","Average Mass":242.318,"Monoisotopic Mass":242.13068}
{"CAS":"2390-54-7","Substance Name":"Benzothiazolium, 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-, chloride (1:1)","IUPAC Name":"2-[4-(Dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium chloride","Molecular Formula":"C17H19ClN2S","SMILES":"[Cl-].CN(C)C1=CC=C(C=C1)C1=[N+](C)C2=C(S1)C=C(C)C=C2","InChI":"InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1","InChIKey":"JADVWWSKYZXRGX-UHFFFAOYSA-M","Average Mass":318.86,"Monoisotopic Mass":318.09575}
{"CAS":"64902-72-3","Substance Name":"Chlorsulfuron","IUPAC Name":"2-Chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide","Molecular Formula":"C12H12ClN5O4S","SMILES":"COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(Cl)C=CC=C2)=N1","InChI":"InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)","InChIKey":"VJYIFXVZLXQVHO-UHFFFAOYSA-N","Average Mass":357.77,"Monoisotopic Mass":357.02985}
{"CAS":"10196-04-0","Substance Name":"Ammonium sulfite","IUPAC Name":"Diammonium sulfite","Molecular Formula":"H8N2O3S","SMILES":"[NH4+].[NH4+].[O-]S([O-])=O","InChI":"InChI=1S/2H3N.H2O3S/c;;1-4(2)3/h2*1H3;(H2,1,2,3)","InChIKey":"PQUCIEFHOVEZAU-UHFFFAOYSA-N","Average Mass":116.14,"Monoisotopic Mass":116.02556}
{"CAS":"3137-73-3","Substance Name":"Anagestone acetate","IUPAC Name":"6alpha-Methyl-20-oxopregn-4-en-17-yl acetate","Molecular Formula":"C24H36O3","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CCCC[C@]12C","InChI":"InChI=1S/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3/t15-,18+,20-,21-,22-,23-,24-/m0/s1","InChIKey":"KDLNOQQQEBKBQM-DICPTYMLSA-N","Average Mass":372.549,"Monoisotopic Mass":372.26644}
{"CAS":"NOCAS_1030109","Substance Name":"Delphinidin-3-O-(6-p-coumaroyl)glucoside","Molecular Formula":"C30H27O14","SMILES":"O[C@@H]1[C@@H](COC(=O)\\C=C/C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O","InChI":"InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1","InChIKey":"DHTPVCYNNWQRMN-LHRGPQAGSA-O","Average Mass":611.531,"Monoisotopic Mass":611.13953}
{"CAS":"55893-12-4","Substance Name":"(1R,3aR,5aR,6R,9aS)-Dodecahydro-6-(2Z)-2-penten-4-ynylpyrrolo[1,2-a]quinoline-1-ethanol","Molecular Formula":"C19H29NO","SMILES":"[H][C@@]12CC[C@H](CCO)N1[C@@]1([H])CCC[C@H](C\\C=C/C#C)[C@@]1([H])CC2","InChI":"InChI=1S/C19H29NO/c1-2-3-4-6-15-7-5-8-19-18(15)12-11-16-9-10-17(13-14-21)20(16)19/h1,3-4,15-19,21H,5-14H2/b4-3-/t15-,16-,17+,18+,19-/m0/s1","InChIKey":"IQTIQAXNJBRKRG-IZDLKJCPSA-N","Average Mass":287.447,"Monoisotopic Mass":287.22492}
{"CAS":"603-00-9","Substance Name":"Proxyphylline","IUPAC Name":"7-(2-Hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C10H14N4O3","SMILES":"CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3","InChIKey":"KYHQZNGJUGFTGR-UHFFFAOYSA-N","Average Mass":238.247,"Monoisotopic Mass":238.10659}
{"CAS":"79-01-6","Substance Name":"Trichloroethylene","IUPAC Name":"1,1,2-Trichloroethene","Molecular Formula":"C2HCl3","SMILES":"ClC=C(Cl)Cl","InChI":"InChI=1S/C2HCl3/c3-1-2(4)5/h1H","InChIKey":"XSTXAVWGXDQKEL-UHFFFAOYSA-N","Average Mass":131.38,"Monoisotopic Mass":129.91438}
{"CAS":"59-85-8","Substance Name":"4-Chloromercuribenzoic acid","IUPAC Name":"(4-Carboxyphenyl)(chlorido)mercury","Molecular Formula":"C7H5ClHgO2","SMILES":"OC(=O)C1=CC=C([Hg]Cl)C=C1","InChI":"InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1","InChIKey":"YFZOUMNUDGGHIW-UHFFFAOYSA-M","Average Mass":357.16,"Monoisotopic Mass":357.96845}
{"CAS":"5522-43-0","Substance Name":"1-Nitropyrene","IUPAC Name":"1-Nitropyrene","Molecular Formula":"C16H9NO2","SMILES":"[O-][N+](=O)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34","InChI":"InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H","InChIKey":"ALRLPDGCPYIVHP-UHFFFAOYSA-N","Average Mass":247.253,"Monoisotopic Mass":247.06333}
{"CAS":"19357-83-6","Substance Name":"Tungsten pentafluoride","IUPAC Name":"Tungsten(5+) pentafluoride","Molecular Formula":"F5W","SMILES":"F[W](F)(F)(F)F","InChI":"InChI=1S/5FH.W/h5*1H;/q;;;;;+5/p-5","InChIKey":"QHIRVZBLPRTQQO-UHFFFAOYSA-I","Average Mass":278.83,"Monoisotopic Mass":278.94295}
{"CAS":"63918-08-1","Substance Name":"3,4-Diethoxy-5-methoxybenzeneethanamine","IUPAC Name":"2-(3,4-Diethoxy-5-methoxyphenyl)ethan-1-amine","Molecular Formula":"C13H21NO3","SMILES":"CCOC1=CC(CCN)=CC(OC)=C1OCC","InChI":"InChI=1S/C13H21NO3/c1-4-16-12-9-10(6-7-14)8-11(15-3)13(12)17-5-2/h8-9H,4-7,14H2,1-3H3","InChIKey":"VFOAVFQWZYUFQZ-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"31637-97-5","Substance Name":"Etofibrate","IUPAC Name":"2-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxy}ethyl pyridine-3-carboxylate","Molecular Formula":"C18H18ClNO5","SMILES":"CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCOC(=O)C1=CN=CC=C1","InChI":"InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3","InChIKey":"XXRVYAFBUDSLJX-UHFFFAOYSA-N","Average Mass":363.79,"Monoisotopic Mass":363.08735}
{"CAS":"NOCAS_1336008","Substance Name":"3,11,12,13-Tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxo-15-heptadecenoic acid","Molecular Formula":"C26H48O8","SMILES":"COC(C(C)C(O)CC(O)=O)C(C)(C)C(=O)C(C)CC(C)C(O)C(C)(O)C(O)C(C)C=C(C)C","InChI":"InChI=1/C26H48O8/c1-14(2)11-15(3)22(31)26(9,33)23(32)17(5)12-16(4)21(30)25(7,8)24(34-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31-33H,12-13H2,1-10H3,(H,28,29)","InChIKey":"QLGNJMNPBNKCBO-UHFFFAOYNA-N","Average Mass":488.662,"Monoisotopic Mass":488.33492}
{"CAS":"150-46-9","Substance Name":"Triethyl borate","IUPAC Name":"Triethyl borate","Molecular Formula":"C6H15BO3","SMILES":"CCOB(OCC)OCC","InChI":"InChI=1S/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3","InChIKey":"AJSTXXYNEIHPMD-UHFFFAOYSA-N","Average Mass":145.99,"Monoisotopic Mass":146.11142}
{"CAS":"88299-87-0","Substance Name":"2-Amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one","Molecular Formula":"C10H16N5O9P","SMILES":"NC1=NC(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)=C(NC=O)C(=O)N1","InChI":"InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1","InChIKey":"VKMYTDDVUBGBDH-UUOKFMHZSA-N","Average Mass":381.238,"Monoisotopic Mass":381.06856}
{"CAS":"10025-78-2","Substance Name":"Trichlorosilane","IUPAC Name":"Trichlorosilane","Molecular Formula":"Cl3HSi","SMILES":"Cl[SiH](Cl)Cl","InChI":"InChI=1S/Cl3HSi/c1-4(2)3/h4H","InChIKey":"ZDHXKXAHOVTTAH-UHFFFAOYSA-N","Average Mass":135.44,"Monoisotopic Mass":133.89131}
{"CAS":"13718-28-0","Substance Name":"Sodium technetate","IUPAC Name":"Sodium tetrakis(oxido)technetate(1-)","Molecular Formula":"NaO4Tc","SMILES":"[Na+].O=[Tc-](=O)(=O)=O","InChI":"InChI=1S/Na.4O.Tc/q+1;;;;;-1","InChIKey":"PTYSEDFCDJPPHO-UHFFFAOYSA-N","Average Mass":183.99,"Monoisotopic Mass":183.97}
{"CAS":"42041-17-8","Substance Name":"(+)-Drupanol","Molecular Formula":"C18H24O","SMILES":"CC(C)=CCC(C)(CC(=C)C1=CC=C(O)C=C1)C=C","InChI":"InChI=1/C18H24O/c1-6-18(5,12-11-14(2)3)13-15(4)16-7-9-17(19)10-8-16/h6-11,19H,1,4,12-13H2,2-3,5H3","InChIKey":"CRWULAJEYWVGOC-UHFFFAOYNA-N","Average Mass":256.389,"Monoisotopic Mass":256.18271}
{"CAS":"289-19-0","Substance Name":"1H-Pentazole","IUPAC Name":"1H-Pentazole","Molecular Formula":"HN5","SMILES":"N1N=NN=N1","InChI":"InChI=1S/HN5/c1-2-4-5-3-1/h(H,1,2,3,4,5)","InChIKey":"WUHLVXDDBHWHLQ-UHFFFAOYSA-N","Average Mass":71.043,"Monoisotopic Mass":71.0232}
{"CAS":"12194-12-6","Substance Name":"Dicyclopentadienylhexacarbonyldichromium","Molecular Formula":"C16H10Cr2O6","SMILES":"[H][c-]1cccc1.[H][c-]1cccc1.[O+]#C[Cr+](C#[O+])(C#[O+])[Cr+](C#[O+])(C#[O+])C#[O+]","Average Mass":402.239,"Monoisotopic Mass":401.92546}
{"CAS":"NOCAS_861354","Substance Name":"(2,3-Dimethoxyphenyl){1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methanol","IUPAC Name":"(2,3-Dimethoxyphenyl){1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methanol","Molecular Formula":"C22H28FNO3","SMILES":"COC1=CC=CC(C(O)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC","InChI":"InChI=1/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3","InChIKey":"HXTGXYRHXAGCFP-UHFFFAOYSA-N","Average Mass":373.468,"Monoisotopic Mass":373.20532}
{"CAS":"118-42-3","Substance Name":"Hydroxychloroquine","IUPAC Name":"2-[{4-[(7-Chloroquinolin-4-yl)amino]pentyl}(ethyl)amino]ethan-1-ol","Molecular Formula":"C18H26ClN3O","SMILES":"CCN(CCO)CCCC(C)NC1=CC=NC2=CC(Cl)=CC=C12","InChI":"InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)","InChIKey":"XXSMGPRMXLTPCZ-UHFFFAOYSA-N","Average Mass":335.88,"Monoisotopic Mass":335.17644}
{"CAS":"1648893-21-3","Substance Name":"Nitracaine","Molecular Formula":"C16H24N2O4","SMILES":"CCN(CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C16H24N2O4/c1-5-17(6-2)11-16(3,4)12-22-15(19)13-7-9-14(10-8-13)18(20)21/h7-10H,5-6,11-12H2,1-4H3","InChIKey":"SPTIETJWCCCJSE-UHFFFAOYSA-N","Average Mass":308.378,"Monoisotopic Mass":308.17361}
{"CAS":"13765-95-2","Substance Name":"Zirconium phosphate","IUPAC Name":"Zirconium(4+) phosphate (3/4)","Molecular Formula":"O16P4Zr3","SMILES":"[Zr+4].[Zr+4].[Zr+4].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/4H3O4P.3Zr/c4*1-5(2,3)4;;;/h4*(H3,1,2,3,4);;;/q;;;;3*+4/p-12","InChIKey":"LEHFSLREWWMLPU-UHFFFAOYSA-B","Average Mass":653.551,"Monoisotopic Mass":649.52778}
{"CAS":"1317-26-6","Substance Name":"Magaldrate","Molecular Formula":"AlH3MgO2","SMILES":"O.[OH-].[Mg].[Al]","InChI":"InChI=1S/Al.Mg.2H2O/h;;2*1H2/p-1","InChIKey":"SXSTVPXRZQQBKQ-UHFFFAOYSA-M","Average Mass":86.309,"Monoisotopic Mass":85.98043}
{"CAS":"2553-34-6","Substance Name":"Ethylestradiol","IUPAC Name":"17alpha-19-Norpregna-1(10),2,4-triene-3,17-diol","Molecular Formula":"C20H28O2","SMILES":"[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h5,7,12,16-18,21-22H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1","InChIKey":"GQHYKMYMSVJXJM-SLHNCBLASA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"72-48-0","Substance Name":"Alizarin","IUPAC Name":"1,2-Dihydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O4","SMILES":"OC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1O","InChI":"InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H","InChIKey":"RGCKGOZRHPZPFP-UHFFFAOYSA-N","Average Mass":240.214,"Monoisotopic Mass":240.04226}
{"CAS":"NOCAS_1337147","Substance Name":"Potassium ferrooxalate","Molecular Formula":"C4FeK2O8","SMILES":"[K+].[K+].[O-]C(=O)C(=O)O[Fe++]OC(=O)C([O-])=O","InChI":"InChI=1S/2C2H2O4.Fe.2K/c2*3-1(4)2(5)6;;;/h2*(H,3,4)(H,5,6);;;/q;;+4;2*+1/p-4","InChIKey":"FMVRUGMGOILUPU-UHFFFAOYSA-J","Average Mass":310.077,"Monoisotopic Mass":309.82057}
{"CAS":"15183-37-6","Substance Name":"Estetrol","IUPAC Name":"Estra-1,3,5(10)-triene-3,15alpha,16alpha,17beta-tetrol","Molecular Formula":"C18H24O4","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O","InChI":"InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1","InChIKey":"AJIPIJNNOJSSQC-NYLIRDPKSA-N","Average Mass":304.386,"Monoisotopic Mass":304.16746}
{"CAS":"635-65-4","Substance Name":"Bilirubin","IUPAC Name":"3-{2-({3-(2-Carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)meth\nyl]-4-methyl-1H-pyrrol-3-yl}propanoic acid","Molecular Formula":"C33H36N4O6","SMILES":"CC1=C(C=C)\\C(NC1=O)=C\\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\\C=C2/NC(=O)C(C=C)=C2C)N1","InChI":"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-","InChIKey":"BPYKTIZUTYGOLE-IFADSCNNSA-N","Average Mass":584.673,"Monoisotopic Mass":584.26348}
{"CAS":"30578-37-1","Substance Name":"Amezinium metilsulfate","IUPAC Name":"4-Amino-6-methoxy-1-phenylpyridazin-1-ium methyl sulfate","Molecular Formula":"C12H15N3O5S","SMILES":"COS([O-])(=O)=O.COC1=[N+](N=CC(N)=C1)C1=CC=CC=C1","InChI":"InChI=1S/C11H11N3O.CH4O4S/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10;1-5-6(2,3)4/h2-8,12H,1H3;1H3,(H,2,3,4)","InChIKey":"ZEASXVYVFFXULL-UHFFFAOYSA-N","Average Mass":313.33,"Monoisotopic Mass":313.07324}
{"CAS":"118-91-2","Substance Name":"2-Chlorobenzoic acid","IUPAC Name":"2-Chlorobenzoic acid","Molecular Formula":"C7H5ClO2","SMILES":"OC(=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","InChIKey":"IKCLCGXPQILATA-UHFFFAOYSA-N","Average Mass":156.57,"Monoisotopic Mass":155.99781}
{"CAS":"2591-86-8","Substance Name":"N-Formylpiperidine","IUPAC Name":"Piperidine-1-carbaldehyde","Molecular Formula":"C6H11NO","SMILES":"O=CN1CCCCC1","InChI":"InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2","InChIKey":"FEWLNYSYJNLUOO-UHFFFAOYSA-N","Average Mass":113.16,"Monoisotopic Mass":113.08406}
{"CAS":"630-10-4","Substance Name":"Selenourea","IUPAC Name":"Selenourea","Molecular Formula":"CH4N2Se","SMILES":"NC(N)=[Se]","InChI":"InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4)","InChIKey":"IYKVLICPFCEZOF-UHFFFAOYSA-N","Average Mass":123.028,"Monoisotopic Mass":123.95397}
{"CAS":"57041-67-5","Substance Name":"Desflurane","IUPAC Name":"2-(Difluoromethoxy)-1,1,1,2-tetrafluoroethane","Molecular Formula":"C3H2F6O","SMILES":"FC(F)OC(F)C(F)(F)F","InChI":"InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H","InChIKey":"DPYMFVXJLLWWEU-UHFFFAOYSA-N","Average Mass":168.038,"Monoisotopic Mass":168.00098}
{"CAS":"90-11-9","Substance Name":"Naphthalene, 1-bromo-","IUPAC Name":"1-Bromonaphthalene","Molecular Formula":"C10H7Br","SMILES":"BrC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H","InChIKey":"DLKQHBOKULLWDQ-UHFFFAOYSA-N","Average Mass":207.07,"Monoisotopic Mass":205.97311}
{"CAS":"372151-71-8","Substance Name":"Telavancin","IUPAC Name":"(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-5,15-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-{[2-(decylamino)ethyl]amino}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydro\nxymethyl)oxan-2-yl]oxy}-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-36-{[(phosphonomethyl)amino]methyl}-7,13-dioxa-21,24,27,41,43-pentaazaocta\ncyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)","Molecular Formula":"C80H106Cl2N11O27P","SMILES":"[H][C@@]1(C[C@](C)(NCCNCCCCCCCCCC)[C@H](O)[C@H](C)O1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=C2OC3=CC=C(C=C3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]3([H])C(C=C1OC1=CC=C(C=C1Cl)[C@@H](O)[C@]1([H])NC(=O)[C@]([H])(NC3=O)C3=CC=C(O)C(=C3)C3=C(O)C(CNCP(O)(O)=O)=C(O)C=C3[C@]([H])(NC1=O)C(O)=O)=C2","InChI":"InChI=1S/C80H106Cl2N11O27P/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-/m0/s1","InChIKey":"ONUMZHGUFYIKPM-MXNFEBESSA-N","Average Mass":1755.65,"Monoisotopic Mass":1753.63743}
{"CAS":"6303-21-5","Substance Name":"Phosphinic acid","IUPAC Name":"Phosphinic acid","Molecular Formula":"H3O2P","SMILES":"[H]P([H])(O)=O","InChI":"InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)","InChIKey":"ACVYVLVWPXVTIT-UHFFFAOYSA-N","Average Mass":65.996,"Monoisotopic Mass":65.98707}
{"CAS":"70434-82-1","Substance Name":"CP-47,497","IUPAC Name":"2-[(1R,3S)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol","Molecular Formula":"C21H34O2","SMILES":"CCCCCCC(C)(C)C1=CC=C([C@@H]2CCC[C@H](O)C2)C(O)=C1","InChI":"InChI=1/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/s2","InChIKey":"ZWWRREXSUJTKNN-PWQNQZOANA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"3471-05-4","Substance Name":"Anabaseine","IUPAC Name":"3,4,5,6-Tetrahydro-2,3'-bipyridine","Molecular Formula":"C10H12N2","SMILES":"C1CCC(=NC1)C1=CN=CC=C1","InChI":"InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2","InChIKey":"AUBPMADJYNSPOA-UHFFFAOYSA-N","Average Mass":160.22,"Monoisotopic Mass":160.10005}
{"CAS":"96-31-1","Substance Name":"N,N'-Dimethylurea","IUPAC Name":"N,N'-Dimethylurea","Molecular Formula":"C3H8N2O","SMILES":"CNC(=O)NC","InChI":"InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)","InChIKey":"MGJKQDOBUOMPEZ-UHFFFAOYSA-N","Average Mass":88.11,"Monoisotopic Mass":88.06366}
{"CAS":"109628-27-5","Substance Name":"N-(6-Methoxy-8-quinolyl)-4-toluenesulfonamide","IUPAC Name":"N-(6-Methoxyquinolin-8-yl)-4-methylbenzene-1-sulfonamide","Molecular Formula":"C17H16N2O3S","SMILES":"COC1=CC(NS(=O)(=O)C2=CC=C(C)C=C2)=C2N=CC=CC2=C1","InChI":"InChI=1S/C17H16N2O3S/c1-12-5-7-15(8-6-12)23(20,21)19-16-11-14(22-2)10-13-4-3-9-18-17(13)16/h3-11,19H,1-2H3","InChIKey":"HKRNYOZJJMFDBV-UHFFFAOYSA-N","Average Mass":328.39,"Monoisotopic Mass":328.08816}
{"CAS":"3784-30-3","Substance Name":"1-(1H-Indol-5-yl)propan-2-amine","IUPAC Name":"1-(1H-Indol-5-yl)propan-2-amine","Molecular Formula":"C11H14N2","SMILES":"CC(N)CC1=CC2=C(NC=C2)C=C1","InChI":"InChI=1S/C11H14N2/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8,13H,6,12H2,1H3","InChIKey":"AULGMISRJWGTBA-UHFFFAOYSA-N","Average Mass":174.247,"Monoisotopic Mass":174.1157}
{"CAS":"143030-47-1","Substance Name":"Leflutrozole","IUPAC Name":"4,4'-[Fluoro(1H-1,2,4-triazol-1-yl)methylene]dibenzonitrile","Molecular Formula":"C17H10FN5","SMILES":"FC(N1C=NC=N1)(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N","InChI":"InChI=1S/C17H10FN5/c18-17(23-12-21-11-22-23,15-5-1-13(9-19)2-6-15)16-7-3-14(10-20)4-8-16/h1-8,11-12H","InChIKey":"PZDLRBUQYWMNBR-UHFFFAOYSA-N","Average Mass":303.3,"Monoisotopic Mass":303.09202}
{"CAS":"73341-71-6","Substance Name":"Oudemansin A","Molecular Formula":"C17H22O4","SMILES":"CO\\C=C(/[C@H](C)[C@@H](OC)\\C=C\\C1=CC=CC=C1)C(=O)OC","InChI":"InChI=1/C17H22O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-13,16H,1-4H3/b11-10+,15-12+/t13-,16-/s2","InChIKey":"COBDENJOXQSLKO-FYSXDSBNNA-N","Average Mass":290.359,"Monoisotopic Mass":290.15181}
{"CAS":"NOCAS_1045509","Substance Name":"Hectochlorin","Molecular Formula":"C27H34Cl2N2O9S2","SMILES":"C[C@H]1[C@H](CCCC(C)(Cl)Cl)OC(=O)C2=CSC(=N2)[C@@H](OC(C)=O)C(C)(C)OC(=O)C2=CSC(=N2)[C@@H](OC1=O)C(C)(C)O","InChI":"InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1","InChIKey":"USXIYWCPCGVOKF-NOENWEJRSA-N","Average Mass":665.59,"Monoisotopic Mass":664.10828}
{"CAS":"7759-01-5","Substance Name":"Lead tungstate","Molecular Formula":"O4PbW","SMILES":"[Pb++].[O-][W]([O-])(=O)=O","InChI":"InChI=1S/4O.Pb.W/q;;2*-1;+2;","InChIKey":"NKTZYSOLHFIEMF-UHFFFAOYSA-N","Average Mass":455,"Monoisotopic Mass":455.90724}
{"CAS":"325965-23-9","Substance Name":"Linopristin","IUPAC Name":"N-{(6R,9S,10R,13S,15aS,22S,24aS)-22-{[4-(Dimethylamino)phenyl]methyl}-6-ethyl-10,23-dimethyl-18-[(morpholin-4-yl)methyl]-5,8,12,15,21,24-hexaoxo-13-phenyl-1,2,3,5,6,7,8,9,10,13,14,15,15a,16,19,21,22,2\n3,24,24a-icosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide","Molecular Formula":"C50H63N9O10","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC=C(CN3CCOCC3)CN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C50H63N9O10/c1-6-36-47(64)58-23-11-14-38(58)48(65)56(5)39(28-32-16-19-35(20-17-32)55(3)4)49(66)59-30-33(29-57-24-26-68-27-25-57)18-21-37(59)44(61)54-42(34-12-8-7-9-13-34)50(67)69-31(2)41(45(62)52-36)53-46(63)43-40(60)15-10-22-51-43/h7-10,12-13,15-20,22,31,36-39,41-42,60H,6,11,14,21,23-30H2,1-5H3,(H,52,62)(H,53,63)(H,54,61)/t31-,36-,37+,38+,39+,41+,42+/m1/s1","InChIKey":"NVGNYGXBILPHOS-VXNAYKIUSA-N","Average Mass":950.107,"Monoisotopic Mass":949.46979}
{"CAS":"13536-80-6","Substance Name":"Neodymium bromide (NdBr3)","IUPAC Name":"Neodymium tribromide","Molecular Formula":"Br3Nd","SMILES":"Br[Nd](Br)Br","InChI":"InChI=1S/3BrH.Nd/h3*1H;/q;;;+3/p-3","InChIKey":"LBWLQVSRPJHLEY-UHFFFAOYSA-K","Average Mass":383.954,"Monoisotopic Mass":378.66274}
{"CAS":"14307-02-9","Substance Name":"D-(+)-Mannosamine","IUPAC Name":"2-Amino-2-deoxy-D-mannose","Molecular Formula":"C6H13NO5","SMILES":"N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1","InChIKey":"FZHXIRIBWMQPQF-KVTDHHQDSA-N","Average Mass":179.172,"Monoisotopic Mass":179.07937}
{"CAS":"638-21-1","Substance Name":"Phenylphosphine","IUPAC Name":"Phenylphosphane","Molecular Formula":"C6H7P","SMILES":"PC1=CC=CC=C1","InChI":"InChI=1S/C6H7P/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChIKey":"RPGWZZNNEUHDAQ-UHFFFAOYSA-N","Average Mass":110.096,"Monoisotopic Mass":110.02854}
{"CAS":"57653-26-6","Substance Name":"N-(3-Chlorophenyl)-N'-(4,5-dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)urea","IUPAC Name":"N-(3-Chlorophenyl)-N'-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)urea","Molecular Formula":"C11H11ClN4O2","SMILES":"CN1CC(=O)N=C1NC(=O)NC1=CC(Cl)=CC=C1","InChI":"InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)","InChIKey":"DWPQODZAOSWNHB-UHFFFAOYSA-N","Average Mass":266.69,"Monoisotopic Mass":266.05705}
{"CAS":"39196-18-4","Substance Name":"3,3-Dimethyl-1-(methylthio)butanone-O-(N-methylcarbamoyl)oxime","IUPAC Name":"6-tert-Butyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one","Molecular Formula":"C9H18N2O2S","SMILES":"CNC(=O)ON=C(CSC)C(C)(C)C","InChI":"InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)","InChIKey":"FZSVSABTBYGOQH-UHFFFAOYSA-N","Average Mass":218.32,"Monoisotopic Mass":218.1089}
{"CAS":"509-18-2","Substance Name":"Delsoline","Molecular Formula":"C25H41NO7","SMILES":"CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@H]6OC)[C@@](O)([C@@H](OC)C23)[C@H]14","InChI":"InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15-,16+,17?,18+,19?,20+,21-,22+,23-,24+,25-/m1/s1","InChIKey":"JVBLTQQBEQQLEV-RHDHAXOPSA-N","Average Mass":467.603,"Monoisotopic Mass":467.2883}
{"CAS":"775304-57-9","Substance Name":"Ataluren","IUPAC Name":"3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid","Molecular Formula":"C15H9FN2O3","SMILES":"OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC=CC=C1F","InChI":"InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)","InChIKey":"OOUGLTULBSNHNF-UHFFFAOYSA-N","Average Mass":284.246,"Monoisotopic Mass":284.05972}
{"CAS":"104076-38-2","Substance Name":"Zolantidine","IUPAC Name":"N-(3-{3-[(Piperidin-1-yl)methyl]phenoxy}propyl)-1,3-benzothiazol-2-amine","Molecular Formula":"C22H27N3OS","SMILES":"C(CNC1=NC2=CC=CC=C2S1)COC1=CC(CN2CCCCC2)=CC=C1","InChI":"InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)","InChIKey":"KUBONGDXTUOOLM-UHFFFAOYSA-N","Average Mass":381.54,"Monoisotopic Mass":381.18748}
{"CAS":"72-69-5","Substance Name":"Nortriptyline","IUPAC Name":"3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine","Molecular Formula":"C19H21N","SMILES":"CNCCC=C1C2=C(CCC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3","InChIKey":"PHVGLTMQBUFIQQ-UHFFFAOYSA-N","Average Mass":263.384,"Monoisotopic Mass":263.1674}
{"CAS":"3329-91-7","Substance Name":"Dioscorine","IUPAC Name":"(1R,2S,4R)-4',5-Dimethylspiro[5-azabicyclo[2.2.2]octane-2,2'-pyran]-6'(3'H)-one","Molecular Formula":"C13H19NO2","SMILES":"CN1C[C@H]2CC[C@@H]1C[C@@]21CC(C)=CC(=O)O1","InChI":"InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1","InChIKey":"YBQKKTNDAXVYGX-WZRBSPASSA-N","Average Mass":221.3,"Monoisotopic Mass":221.14158}
{"CAS":"618385-01-6","Substance Name":"Vorapaxar","IUPAC Name":"Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate","Molecular Formula":"C29H33FN2O4","SMILES":"[H][C@@]12C[C@]3([H])C[C@@H](CC[C@@]3([H])[C@H](\\C=C\\C3=CC=C(C=N3)C3=CC(F)=CC=C3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC","InChI":"InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1","InChIKey":"ZBGXUVOIWDMMJE-QHNZEKIYSA-N","Average Mass":492.591,"Monoisotopic Mass":492.24244}
{"CAS":"18699-02-0","Substance Name":"Actarit","IUPAC Name":"(4-Acetamidophenyl)acetic acid","Molecular Formula":"C10H11NO3","SMILES":"CC(=O)NC1=CC=C(CC(O)=O)C=C1","InChI":"InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)","InChIKey":"MROJXXOCABQVEF-UHFFFAOYSA-N","Average Mass":193.202,"Monoisotopic Mass":193.07389}
{"CAS":"6424-04-0","Substance Name":"5alpha-Dihydronormethandrone","Molecular Formula":"C19H30O2","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C19H30O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15+,16+,17-,18-,19-/m0/s1","InChIKey":"MDXRCPMWSFWIEZ-MOVWYJJTSA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"286-08-8","Substance Name":"Bicyclo[4.1.0]heptane","IUPAC Name":"Bicyclo[4.1.0]heptane","Molecular Formula":"C7H12","SMILES":"C1C2CCCCC12","InChI":"InChI=1/C7H12/c1-2-4-7-5-6(7)3-1/h6-7H,1-5H2","InChIKey":"WPHGSKGZRAQSGP-UHFFFAOYSA-N","Average Mass":96.173,"Monoisotopic Mass":96.0939}
{"CAS":"17599-81-4","Substance Name":"Copper(I) sulfate","IUPAC Name":"Dicopper(1+) sulfate","Molecular Formula":"Cu2O4S","SMILES":"[Cu+].[Cu+].[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Cu.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"WIVXEZIMDUGYRW-UHFFFAOYSA-L","Average Mass":223.15,"Monoisotopic Mass":221.81093}
{"CAS":"152-62-5","Substance Name":"Dydrogesterone","IUPAC Name":"9beta,10alpha-Pregna-4,6-diene-3,20-dione","Molecular Formula":"C21H28O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C","InChI":"InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1","InChIKey":"JGMOKGBVKVMRFX-HQZYFCCVSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"630420-16-5","Substance Name":"Asunaprevir","Molecular Formula":"C35H46ClN5O9S","SMILES":"COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2","InChI":"InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1","InChIKey":"XRWSZZJLZRKHHD-WVWIJVSJSA-N","Average Mass":748.29,"Monoisotopic Mass":747.27048}
{"CAS":"2786-76-7","Substance Name":"C.I. Pigment Red 170","IUPAC Name":"4-[(4-Carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide","Molecular Formula":"C26H22N4O4","SMILES":"CCOC1=C(NC(=O)C2=CC3=C(C=CC=C3)C(N=NC3=CC=C(C=C3)C(N)=O)=C2O)C=CC=C1","InChI":"InChI=1S/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,31H,2H2,1H3,(H2,27,32)(H,28,33)","InChIKey":"BGVYDWVAGZBEMJ-UHFFFAOYSA-N","Average Mass":454.486,"Monoisotopic Mass":454.16411}
{"CAS":"16590-41-3","Substance Name":"Naltrexone","IUPAC Name":"17-(Cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C20H23NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O","InChI":"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1","InChIKey":"DQCKKXVULJGBQN-XFWGSAIBSA-N","Average Mass":341.407,"Monoisotopic Mass":341.16271}
{"CAS":"NOCAS_859720","Substance Name":"2,3-Epithioandrostan-17-ol","IUPAC Name":"2,3-Epithioandrostan-17-ol","Molecular Formula":"C19H30OS","SMILES":"CC12CCC3C(CCC4CC5SC5CC34C)C1CCC2O","InChI":"InChI=1/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3","InChIKey":"OBMLHUPNRURLOK-UHFFFAOYSA-N","Average Mass":306.51,"Monoisotopic Mass":306.20174}
{"CAS":"136-83-4","Substance Name":"2-Nonylphenol","IUPAC Name":"2-Nonylphenol","Molecular Formula":"C15H24O","SMILES":"CCCCCCCCCC1=C(O)C=CC=C1","InChI":"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3","InChIKey":"SNQQPOLDUKLAAF-UHFFFAOYSA-N","Average Mass":220.356,"Monoisotopic Mass":220.18272}
{"CAS":"3444-17-5","Substance Name":"Chromium(III) 2-ethylhexanoate","IUPAC Name":"Chromium(3+) tris(2-ethylhexanoate)","Molecular Formula":"C24H45CrO6","SMILES":"[Cr+3].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O","InChI":"InChI=1S/3C8H16O2.Cr/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3","InChIKey":"WBKDDMYJLXVBNI-UHFFFAOYSA-K","Average Mass":481.614,"Monoisotopic Mass":481.26212}
{"CAS":"1116-76-3","Substance Name":"Trioctylamine","IUPAC Name":"N,N-Dioctyloctan-1-amine","Molecular Formula":"C24H51N","SMILES":"CCCCCCCCN(CCCCCCCC)CCCCCCCC","InChI":"InChI=1S/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3","InChIKey":"XTAZYLNFDRKIHJ-UHFFFAOYSA-N","Average Mass":353.679,"Monoisotopic Mass":353.40215}
{"CAS":"1752-30-3","Substance Name":"Acetone thiosemicarbazide","IUPAC Name":"2-(Propan-2-ylidene)hydrazine-1-carbothioamide","Molecular Formula":"C4H9N3S","SMILES":"CC(C)=NNC(N)=S","InChI":"InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)","InChIKey":"FQUDPIIGGVBZEQ-UHFFFAOYSA-N","Average Mass":131.2,"Monoisotopic Mass":131.05172}
{"CAS":"1287-13-4","Substance Name":"Ruthenocene","IUPAC Name":"Ruthenocene","Molecular Formula":"C10H10Ru","SMILES":"[Ru](C1C=CC=C1)C1C=CC=C1","InChI":"InChI=1S/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;","InChIKey":"BKEJVRMLCVMJLG-UHFFFAOYSA-N","Average Mass":231.26,"Monoisotopic Mass":231.98259}
{"CAS":"618903-56-3","Substance Name":"Tetrahydrogestrinone","IUPAC Name":"(1S,3aS,3bS,11aS)-1,11a-Diethyl-1-hydroxy-1,2,3,3a,3b,4,5,8,9,11a-decahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C21H28O2","SMILES":"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12CC","InChI":"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1","InChIKey":"OXHNQTSIKGHVBH-ANULTFPQSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"59697-14-2","Substance Name":"3,2':3',2'':4'',3'''-Quaterpyridine","IUPAC Name":"1~3~,2~2~:2~3~,3~4~:3~2~,4~3~-Quaterpyridine","Molecular Formula":"C20H14N4","SMILES":"C1=CC(=CN=C1)C1=NC=CC(=C1)C1=C(N=CC=C1)C1=CN=CC=C1","InChI":"InChI=1S/C20H14N4/c1-4-16(13-21-8-1)19-12-15(7-11-23-19)18-6-3-10-24-20(18)17-5-2-9-22-14-17/h1-14H","InChIKey":"SWWRILUGNLIYGG-UHFFFAOYSA-N","Average Mass":310.36,"Monoisotopic Mass":310.12185}
{"CAS":"864445-39-6","Substance Name":"JWH-251","IUPAC Name":"2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one","Molecular Formula":"C22H25NO","SMILES":"CCCCCN1C=C(C(=O)CC2=CC=CC=C2C)C2=CC=CC=C12","InChI":"InChI=1S/C22H25NO/c1-3-4-9-14-23-16-20(19-12-7-8-13-21(19)23)22(24)15-18-11-6-5-10-17(18)2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3","InChIKey":"YBIPNGRKUAVSBG-UHFFFAOYSA-N","Average Mass":319.448,"Monoisotopic Mass":319.19361}
{"CAS":"1190264-60-8","Substance Name":"Dupilumab"}
{"CAS":"58-73-1","Substance Name":"Diphenhydramine","IUPAC Name":"2-(Diphenylmethoxy)-N,N-dimethylethan-1-amine","Molecular Formula":"C17H21NO","SMILES":"CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3","InChIKey":"ZZVUWRFHKOJYTH-UHFFFAOYSA-N","Average Mass":255.361,"Monoisotopic Mass":255.16231}
{"CAS":"461443-59-4","Substance Name":"Aplaviroc","IUPAC Name":"4-[4-({(3R)-1-Butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]benzoic acid","Molecular Formula":"C33H43N3O6","SMILES":"CCCCN1C(=O)[C@H](NC(=O)C11CCN(CC2=CC=C(OC3=CC=C(C=C3)C(O)=O)C=C2)CC1)[C@H](O)C1CCCCC1","InChI":"InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1","InChIKey":"GWNOTCOIYUNTQP-FQLXRVMXSA-N","Average Mass":577.722,"Monoisotopic Mass":577.31519}
{"CAS":"13074-00-5","Substance Name":"(17beta)-4,4,17-Trimethylandrosta-2,5-dieno[2,3-d]isoxazol-17-ol","IUPAC Name":"(1S,3aS,3bR,10aR,10bS,12aS)-1,6,6,10a,12a-Pentamethyl-2,3,3a,3b,4,6,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol","Molecular Formula":"C23H33NO2","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(C)(C)C5=C(C[C@]4(C)[C@H]3CC[C@]12C)C=NO5","InChI":"InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3/t15-,16+,17+,21-,22+,23+/m1/s1","InChIKey":"AXLOCHLTNQDFFS-BESJYZOMSA-N","Average Mass":355.522,"Monoisotopic Mass":355.25113}
{"CAS":"616-39-7","Substance Name":"Ethanamine, N-ethyl-N-methyl-","IUPAC Name":"N-Ethyl-N-methylethanamine","Molecular Formula":"C5H13N","SMILES":"CCN(C)CC","InChI":"InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3","InChIKey":"GNVRJGIVDSQCOP-UHFFFAOYSA-N","Average Mass":87.166,"Monoisotopic Mass":87.1048}
{"CAS":"60196-90-9","Substance Name":"1-(Adamantan-1-yl)propan-1-amine","IUPAC Name":"1-(Adamantan-1-yl)propan-1-amine","Molecular Formula":"C13H23N","SMILES":"CCC(N)C12CC3CC(CC(C3)C1)C2","InChI":"InChI=1S/C13H23N/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,2-8,14H2,1H3","InChIKey":"RKPSOUZGYPZAHW-UHFFFAOYSA-N","Average Mass":193.334,"Monoisotopic Mass":193.18305}
{"CAS":"487-06-9","Substance Name":"5,7-Dimethoxy-2H-chromen-2-one","IUPAC Name":"5,7-Dimethoxy-2H-1-benzopyran-2-one","Molecular Formula":"C11H10O4","SMILES":"COC1=CC2=C(C=CC(=O)O2)C(OC)=C1","InChI":"InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3","InChIKey":"NXJCRELRQHZBQA-UHFFFAOYSA-N","Average Mass":206.197,"Monoisotopic Mass":206.05791}
{"CAS":"255-17-4","Substance Name":"1,4-Benzothiazine","IUPAC Name":"2H-1,4-Benzothiazine","Molecular Formula":"C8H7NS","SMILES":"C1SC2=CC=CC=C2N=C1","InChI":"InChI=1S/C8H7NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-5H,6H2","InChIKey":"FBOSKQVOIHEWAX-UHFFFAOYSA-N","Average Mass":149.21,"Monoisotopic Mass":149.02992}
{"CAS":"66161-62-4","Substance Name":"Sodium lauroamphoacetate","IUPAC Name":"Sodium {[2-(dodecanoylamino)ethyl](2-hydroxyethyl)amino}acetate","Molecular Formula":"C18H35N2NaO4","SMILES":"[Na+].CCCCCCCCCCCC(=O)NCCN(CCO)CC([O-])=O","InChI":"InChI=1S/C18H36N2O4.Na/c1-2-3-4-5-6-7-8-9-10-11-17(22)19-12-13-20(14-15-21)16-18(23)24;/h21H,2-16H2,1H3,(H,19,22)(H,23,24);/q;+1/p-1","InChIKey":"HVFAVOFILADWEZ-UHFFFAOYSA-M","Average Mass":366.478,"Monoisotopic Mass":366.24945}
{"CAS":"59-48-3","Substance Name":"1,3-Dihydro-2H-indol-2-one","IUPAC Name":"1,3-Dihydro-2H-indol-2-one","Molecular Formula":"C8H7NO","SMILES":"O=C1CC2=CC=CC=C2N1","InChI":"InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)","InChIKey":"JYGFTBXVXVMTGB-UHFFFAOYSA-N","Average Mass":133.15,"Monoisotopic Mass":133.05276}
{"CAS":"1312-73-8","Substance Name":"Potassium sulfide (K2S)","IUPAC Name":"Potassium sulfidopotassium","Molecular Formula":"K2S","SMILES":"[K]S[K]","InChI":"InChI=1S/2K.S","InChIKey":"NDZFQAFUFZHMFU-UHFFFAOYSA-N","Average Mass":110.26,"Monoisotopic Mass":109.89948}
{"CAS":"10025-71-5","Substance Name":"Tellurium dichloride","Molecular Formula":"Cl2Te","SMILES":"Cl[Te]Cl","InChI":"InChI=1S/Cl2Te/c1-3-2","InChIKey":"VXLPBEHPTWIBJR-UHFFFAOYSA-N","Average Mass":198.5,"Monoisotopic Mass":199.84393}
{"CAS":"1266655-36-0","Substance Name":"rel-5-[(1R,2R,3S,5S)-3-(4-Fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-yl]-3-methylisoxazole","IUPAC Name":"5-[(1R,2R,3S,5S)-3-(4-Fluorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole","Molecular Formula":"C17H18FNOS","SMILES":"CC1=NOC(=C1)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1)S2","InChI":"InChI=1/C17H18FNOS/c1-10-8-15(20-19-10)17-14(9-13-6-7-16(17)21-13)11-2-4-12(18)5-3-11/h2-5,8,13-14,16-17H,6-7,9H2,1H3/t13-,14+,16+,17+/s2","InChIKey":"LXAGRMZFEDEAAM-BVQIUQRSNA-N","Average Mass":303.4,"Monoisotopic Mass":303.10931}
{"CAS":"1801433-90-8","Substance Name":"1-(4,6-Dimethoxy-2H-1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)prop-2-en-1-one","Molecular Formula":"C18H16O6","SMILES":"COC1=CC2=C(OCO2)C(OC)=C1C(=O)C(=C)C1=C(O)C=CC=C1","InChI":"InChI=1S/C18H16O6/c1-10(11-6-4-5-7-12(11)19)16(20)15-13(21-2)8-14-17(18(15)22-3)24-9-23-14/h4-8,19H,1,9H2,2-3H3","InChIKey":"SIKIIXNKUAAGAM-UHFFFAOYSA-N","Average Mass":328.32,"Monoisotopic Mass":328.09469}
{"CAS":"106308-44-5","Substance Name":"Rufinamide","IUPAC Name":"1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide","Molecular Formula":"C10H8F2N4O","SMILES":"NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1","InChI":"InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)","InChIKey":"POGQSBRIGCQNEG-UHFFFAOYSA-N","Average Mass":238.198,"Monoisotopic Mass":238.06662}
{"CAS":"3344-12-5","Substance Name":"Isomalathion","IUPAC Name":"Diethyl 2-{[methoxy(methylsulfanyl)phosphoryl]sulfanyl}butanedioate","Molecular Formula":"C10H19O6PS2","SMILES":"CCOC(=O)CC(SP(=O)(OC)SC)C(=O)OCC","InChI":"InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4/h8H,5-7H2,1-4H3","InChIKey":"LPQDGVLVYVULMX-UHFFFAOYSA-N","Average Mass":330.35,"Monoisotopic Mass":330.03607}
{"CAS":"13709-47-2","Substance Name":"Scandium fluoride (ScF3)","IUPAC Name":"Scandium trifluoride","Molecular Formula":"F3Sc","SMILES":"F[Sc](F)F","InChI":"InChI=1S/3FH.Sc/h3*1H;/q;;;+3/p-3","InChIKey":"OEKDNFRQVZLFBZ-UHFFFAOYSA-K","Average Mass":101.95112,"Monoisotopic Mass":101.95112}
{"CAS":"9049-76-7","Substance Name":"2-Hydroxypropyl starch"}
{"CAS":"7009-68-9","Substance Name":"3-[(4-Chlorophenyl)(phenyl)methoxy]-1-methylpyrrolidine","IUPAC Name":"3-[(4-Chlorophenyl)(phenyl)methoxy]-1-methylpyrrolidine","Molecular Formula":"C18H20ClNO","SMILES":"CN1CCC(C1)OC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C18H20ClNO/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15/h2-10,17-18H,11-13H2,1H3","InChIKey":"CMARNPIDSNAMJM-UHFFFAOYSA-N","Average Mass":301.81,"Monoisotopic Mass":301.12334}
{"CAS":"12129-06-5","Substance Name":"(Pentamethylcyclopentadienyl)titanium trichloride","Molecular Formula":"C10H15Cl3Ti","SMILES":"[Cl-].[Cl-].[Cl-].[Ti+4].Cc1c(C)c(C)[c-](C)c1C","Average Mass":289.45,"Monoisotopic Mass":287.97188}
{"CAS":"105979-17-7","Substance Name":"Benidipene","IUPAC Name":"(3R)-1-Benzylpiperidin-3-yl methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C28H31N3O6","SMILES":"COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1","InChI":"InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1","InChIKey":"QZVNQOLPLYWLHQ-ZEQKJWHPSA-N","Average Mass":505.571,"Monoisotopic Mass":505.22129}
{"CAS":"548-82-3","Substance Name":"Pinobanksin","IUPAC Name":"(2R,3R)-3,5,7-Trihydroxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O5","SMILES":"O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1","InChIKey":"SUYJZKRQHBQNCA-LSDHHAIUSA-N","Average Mass":272.256,"Monoisotopic Mass":272.06847}
{"CAS":"159013-54-4","Substance Name":"(2R)-5-(Diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide","IUPAC Name":"N~5~-(Diaminomethylidene)-N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-D-ornithinamide","Molecular Formula":"C27H31N5O3","SMILES":"NC(N)=NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1","InChI":"InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1","InChIKey":"KUWBXRGRMQZCSS-HSZRJFAPSA-N","Average Mass":473.577,"Monoisotopic Mass":473.24269}
{"CAS":"15301-69-6","Substance Name":"Flavoxate","IUPAC Name":"2-(Piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate","Molecular Formula":"C24H25NO4","SMILES":"CC1=C(OC2=C(C=CC=C2C1=O)C(=O)OCCN1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3","InChIKey":"SPIUTQOUKAMGCX-UHFFFAOYSA-N","Average Mass":391.467,"Monoisotopic Mass":391.17836}
{"CAS":"4105-38-8","Substance Name":"2′,3′,5′-Tri-O-acetyluridine","IUPAC Name":"2',3',5'-Tri-O-acetyluridine","Molecular Formula":"C15H18N2O9","SMILES":"CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1","InChIKey":"AUFUWRKPQLGTGF-FMKGYKFTSA-N","Average Mass":370.314,"Monoisotopic Mass":370.10123}
{"CAS":"71-48-7","Substance Name":"Cobalt(II) acetate","IUPAC Name":"Cobalt(2+) diacetate","Molecular Formula":"C4H6CoO4","SMILES":"[Co++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Co/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"QAHREYKOYSIQPH-UHFFFAOYSA-L","Average Mass":177.021,"Monoisotopic Mass":176.9598}
{"CAS":"7758-02-3","Substance Name":"Potassium bromide","IUPAC Name":"Potassium bromide","Molecular Formula":"BrK","SMILES":"[K+].[Br-]","InChI":"InChI=1S/BrH.K/h1H;/q;+1/p-1","InChIKey":"IOLCXVTUBQKXJR-UHFFFAOYSA-M","Average Mass":119.002,"Monoisotopic Mass":117.88204}
{"CAS":"60929-23-9","Substance Name":"2-{[(1H-Inden-7-yl)oxy]methyl}morpholine","IUPAC Name":"2-{[(1H-Inden-7-yl)oxy]methyl}morpholine","Molecular Formula":"C14H17NO2","SMILES":"C(OC1=C2CC=CC2=CC=C1)C1CNCCO1","InChI":"InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2","InChIKey":"MADRVGBADLFHMO-UHFFFAOYSA-N","Average Mass":231.295,"Monoisotopic Mass":231.12593}
{"CAS":"53-03-2","Substance Name":"Prednisone","IUPAC Name":"17,21-Dihydroxypregna-1,4-diene-3,11,20-trione","Molecular Formula":"C21H26O5","SMILES":"C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1","InChIKey":"XOFYZVNMUHMLCC-ZPOLXVRWSA-N","Average Mass":358.434,"Monoisotopic Mass":358.17802}
{"CAS":"7440-16-6","Substance Name":"Rhodium","IUPAC Name":"Rhodium","Molecular Formula":"Rh","SMILES":"[Rh]","InChI":"InChI=1S/Rh","InChIKey":"MHOVAHRLVXNVSD-UHFFFAOYSA-N","Average Mass":102.9055,"Monoisotopic Mass":102.9055}
{"CAS":"890309-57-6","Substance Name":"Jimscaline","IUPAC Name":"1-[(1R)-4,5,6-Trimethoxy-2,3-dihydro-1H-inden-1-yl]methanamine","Molecular Formula":"C13H19NO3","SMILES":"COC1=C(OC)C(OC)=C2CC[C@@H](CN)C2=C1","InChI":"InChI=1S/C13H19NO3/c1-15-11-6-10-8(7-14)4-5-9(10)12(16-2)13(11)17-3/h6,8H,4-5,7,14H2,1-3H3/t8-/m0/s1","InChIKey":"AFTIZGHFDCOQFS-QMMMGPOBSA-N","Average Mass":237.299,"Monoisotopic Mass":237.13649}
{"CAS":"1314-32-5","Substance Name":"Thallic oxide","IUPAC Name":"Dithalloxane-1,3-dione","Molecular Formula":"O3Tl2","SMILES":"O=[Tl]O[Tl]=O","InChI":"InChI=1S/3O.2Tl","InChIKey":"QTQRFJQXXUPYDI-UHFFFAOYSA-N","Average Mass":456.76,"Monoisotopic Mass":457.9336}
{"CAS":"NOCAS_864272","Substance Name":"3-Hydroxy-7-methylestra-1(10),2,4-trien-17-one","IUPAC Name":"3-Hydroxy-7-methylestra-1(10),2,4-trien-17-one","Molecular Formula":"C19H24O2","SMILES":"CC1CC2=CC(O)=CC=C2C2CCC3(C)C(CCC3=O)C12","InChI":"InChI=1/C19H24O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h3-4,10-11,15-16,18,20H,5-9H2,1-2H3","InChIKey":"JUAJXSMWFOFDFC-UHFFFAOYSA-N","Average Mass":284.399,"Monoisotopic Mass":284.17763}
{"CAS":"88939-40-6","Substance Name":"4,5 alpha-Epoxy-3,14-dihydroxy-17-(2-methoxyethyl)morphinan-6-one","IUPAC Name":"3,14-Dihydroxy-17-(2-methoxyethyl)-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C19H23NO5","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CCOC)[C@H](C4)[C@]1(O)CCC2=O","InChI":"InChI=1S/C19H23NO5/c1-24-9-8-20-7-6-18-15-11-2-3-12(21)16(15)25-17(18)13(22)4-5-19(18,23)14(20)10-11/h2-3,14,17,21,23H,4-10H2,1H3/t14-,17+,18+,19-/m1/s1","InChIKey":"PBGIBLLOMGURPS-GRGSLBFTSA-N","Average Mass":345.395,"Monoisotopic Mass":345.15762}
{"CAS":"106533-38-4","Substance Name":"Z'-3,8-Dihydro-6.6',7.3'alpha-diligustilide","Molecular Formula":"C24H30O4","SMILES":"CCCCC1OC(=O)C2=C1CCC1C3CCC4(C21)\\C(OC(=O)C4=C3)=C\\CCC","InChI":"InChI=1/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3/b19-8-","InChIKey":"QZIPOBFYMIAJPJ-UWVJOHFNNA-N","Average Mass":382.5,"Monoisotopic Mass":382.21441}
{"CAS":"10294-54-9","Substance Name":"Cesium sulfate","IUPAC Name":"Dicaesium sulfate","Molecular Formula":"Cs2O4S","SMILES":"[Cs+].[Cs+].[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Cs.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"FLJPGEWQYJVDPF-UHFFFAOYSA-L","Average Mass":361.87,"Monoisotopic Mass":361.76263}
{"CAS":"513-81-5","Substance Name":"Dimethylbutadiene","IUPAC Name":"2,3-Dimethylbuta-1,3-diene","Molecular Formula":"C6H10","SMILES":"CC(=C)C(C)=C","InChI":"InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3","InChIKey":"SDJHPPZKZZWAKF-UHFFFAOYSA-N","Average Mass":82.146,"Monoisotopic Mass":82.07825}
{"CAS":"6217-54-5","Substance Name":"Cervonic acid","IUPAC Name":"(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoic acid","Molecular Formula":"C22H32O2","SMILES":"CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O","InChI":"InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-","InChIKey":"MBMBGCFOFBJSGT-KUBAVDMBSA-N","Average Mass":328.496,"Monoisotopic Mass":328.24023}
{"CAS":"40828-46-4","Substance Name":"Suprofen","IUPAC Name":"2-[4-(Thiophene-2-carbonyl)phenyl]propanoic acid","Molecular Formula":"C14H12O3S","SMILES":"CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1","InChI":"InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)","InChIKey":"MDKGKXOCJGEUJW-UHFFFAOYSA-N","Average Mass":260.31,"Monoisotopic Mass":260.05072}
{"CAS":"279-23-2","Substance Name":"Bicyclo[2.2.1]heptane","IUPAC Name":"Bicyclo[2.2.1]heptane","Molecular Formula":"C7H12","SMILES":"C1CC2CCC1C2","InChI":"InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2","InChIKey":"UMRZSTCPUPJPOJ-UHFFFAOYSA-N","Average Mass":96.173,"Monoisotopic Mass":96.0939}
{"CAS":"22365-40-8","Substance Name":"Triflubazam","IUPAC Name":"1-Methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione","Molecular Formula":"C17H13F3N2O2","SMILES":"CN1C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C(=O)CC1=O","InChI":"InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3","InChIKey":"DMNPCIKBNDKNTO-UHFFFAOYSA-N","Average Mass":334.298,"Monoisotopic Mass":334.09291}
{"CAS":"604-32-0","Substance Name":"Cholesteryl benzoate","IUPAC Name":"Cholest-5-en-3beta-yl benzoate","Molecular Formula":"C34H50O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)C1=CC=CC=C1)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1","InChIKey":"UVZUFUGNHDDLRQ-LLHZKFLPSA-N","Average Mass":490.772,"Monoisotopic Mass":490.38108}
{"CAS":"7720-83-4","Substance Name":"Titanium iodide (TiI4), (T-4)-","IUPAC Name":"Titanium(4+) tetraiodide","Molecular Formula":"I4Ti","SMILES":"I[Ti](I)(I)I","InChI":"InChI=1S/4HI.Ti/h4*1H;/q;;;;+4/p-4","InChIKey":"NLLZTRMHNHVXJJ-UHFFFAOYSA-J","Average Mass":555.485,"Monoisotopic Mass":555.56582}
{"CAS":"13007-92-6","Substance Name":"Chromium carbonyl","IUPAC Name":"Carbon monooxide--chromium (6/1)","Molecular Formula":"C6CrO6","SMILES":"[Cr].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]","InChI":"InChI=1S/6CO.Cr/c6*1-2;","InChIKey":"KOTQLLUQLXWWDK-UHFFFAOYSA-N","Average Mass":220.056,"Monoisotopic Mass":219.90999}
{"CAS":"2776-93-4","Substance Name":"4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine","Molecular Formula":"C12H21N3O8","SMILES":"CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O","InChI":"InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1","InChIKey":"YTTRPBWEMMPYSW-HRRFRDKFSA-N","Average Mass":335.313,"Monoisotopic Mass":335.13286}
{"CAS":"161715-24-8","Substance Name":"Tebipenem pivoxil","IUPAC Name":"[(2,2-Dimethylpropanoyl)oxy]methyl (4R,5S,6S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (incorrect confi\nguration definition!)","Molecular Formula":"C22H31N3O6S2","SMILES":"C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3CN(C3)C3=NCCS3)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C","InChI":"InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1","InChIKey":"SNUDIPVBUUXCDG-QHSBEEBCSA-N","Average Mass":497.63,"Monoisotopic Mass":497.16543}
{"CAS":"921210-36-8","Substance Name":"Sulflower","Molecular Formula":"C16S8","SMILES":"S1C2=C3C4=C1SC1=C4C4=C(S1)SC1=C4C4=C(SC5=C4C3=C(S2)S5)S1","InChI":"InChI=1S/C16S8/c17-9-1-2-4-6-8-7-5-3(1)11(18-9)20-13(5)22-15(7)24-16(8)23-14(6)21-12(4)19-10(2)17","InChIKey":"SNTHAZVSUIFTDO-UHFFFAOYSA-N","Average Mass":448.66,"Monoisotopic Mass":447.77657}
{"CAS":"70789-83-2","Substance Name":"Hexacarbonyl(1,3-propanedithiolato)diiron","Molecular Formula":"C9H6Fe2O6S2","SMILES":"[Fe+][Fe+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[S-]CCC[S-]","InChI":"InChI=1S/C3H8S2.6CO.2Fe/c4-2-1-3-5;6*1-2;;/h4-5H,1-3H2;;;;;;;;/q;;;;;;;2*+1/p-2","InChIKey":"XDPNZPHLKPFOFU-UHFFFAOYSA-L","Average Mass":385.95,"Monoisotopic Mass":385.83045}
{"CAS":"308818-63-5","Substance Name":"2,3-Oxiranedione","IUPAC Name":"Oxirane-2,3-dione","Molecular Formula":"C2O3","SMILES":"O=C1OC1=O","InChI":"InChI=1S/C2O3/c3-1-2(4)5-1","InChIKey":"PFPYHYZFFJJQFD-UHFFFAOYSA-N","Average Mass":72.019,"Monoisotopic Mass":71.98474}
{"CAS":"764-35-2","Substance Name":"2-Hexyne","IUPAC Name":"Hex-2-yne","Molecular Formula":"C6H10","SMILES":"CCCC#CC","InChI":"InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3","InChIKey":"MELUCTCJOARQQG-UHFFFAOYSA-N","Average Mass":82.146,"Monoisotopic Mass":82.07825}
{"CAS":"869884-78-6","Substance Name":"Radezolid","IUPAC Name":"N-({(5S)-3-[2-Fluoro-4'-({[(1H-1,2,3-triazol-5-yl)methyl]amino}methyl)[1,1'-biphenyl]-4-yl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide","Molecular Formula":"C22H23FN6O3","SMILES":"CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)C1=CC=C(CNCC2=CN=NN2)C=C1","InChI":"InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1","InChIKey":"BTTNOGHPGJANSW-IBGZPJMESA-N","Average Mass":438.463,"Monoisotopic Mass":438.18157}
{"CAS":"12597-03-4","Substance Name":"Sulfur trimer","IUPAC Name":"lambda~4~-Sulfanedithione","Molecular Formula":"S3","SMILES":"S=S=S","InChI":"InChI=1S/S3/c1-3-2","InChIKey":"NVSDADJBGGUCLP-UHFFFAOYSA-N","Average Mass":96.18,"Monoisotopic Mass":95.91621}
{"CAS":"92339-11-2","Substance Name":"Iodixanol","IUPAC Name":"5,5'-[(2-Hydroxypropane-1,3-diyl)bis(acetylazanediyl)]bis[N~1~,N~3~-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]","Molecular Formula":"C35H44I6N6O15","SMILES":"CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I","InChI":"InChI=1/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)","InChIKey":"NBQNWMBBSKPBAY-UHFFFAOYSA-N","Average Mass":1550.191,"Monoisotopic Mass":1549.71328}
{"CAS":"193079-69-5","Substance Name":"Tabimorelin","Molecular Formula":"C32H40N4O3","SMILES":"CNC(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)N(C)C(=O)\\C=C\\CC(C)(C)N","InChI":"InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)/b16-11+/t27-,28-/m1/s1","InChIKey":"WURGZWOTGMLDJP-ZCYANPAGSA-N","Average Mass":528.697,"Monoisotopic Mass":528.31004}
{"CAS":"58930-32-8","Substance Name":"Butofilolol","IUPAC Name":"1-{2-[3-(tert-Butylamino)-2-hydroxypropoxy]-5-fluorophenyl}butan-1-one","Molecular Formula":"C17H26FNO3","SMILES":"CCCC(=O)C1=CC(F)=CC=C1OCC(O)CNC(C)(C)C","InChI":"InChI=1/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3","InChIKey":"NMBNQRJDEPOXCP-UHFFFAOYSA-N","Average Mass":311.397,"Monoisotopic Mass":311.18967}
{"CAS":"129917-29-9","Substance Name":"1,2,3,4,5,6-Cyclohexanehexathione","IUPAC Name":"Cyclohexane-1,2,3,4,5,6-hexathione","Molecular Formula":"C6S6","SMILES":"S=C1C(=S)C(=S)C(=S)C(=S)C1=S","InChI":"InChI=1S/C6S6/c7-1-2(8)4(10)6(12)5(11)3(1)9","InChIKey":"OZKIZIQFPZROOY-UHFFFAOYSA-N","Average Mass":264.43,"Monoisotopic Mass":263.83243}
{"CAS":"492-14-8","Substance Name":"(-)-Butin","IUPAC Name":"(2S)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O5","SMILES":"OC1=CC2=C(C=C1)C(=O)C[C@H](O2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1","InChIKey":"MJBPUQUGJNAPAZ-AWEZNQCLSA-N","Average Mass":272.256,"Monoisotopic Mass":272.06847}
{"CAS":"151070-80-3","Substance Name":"4-(1H-Imidazol-4-ylmethyl)-1-methylpiperidine","Molecular Formula":"C10H17N3","SMILES":"CN1CCC(CC2=CN=CN2)CC1","InChI":"InChI=1S/C10H17N3/c1-13-4-2-9(3-5-13)6-10-7-11-8-12-10/h7-9H,2-6H2,1H3,(H,11,12)","InChIKey":"KIAVPENCSGKVQP-UHFFFAOYSA-N","Average Mass":179.267,"Monoisotopic Mass":179.14225}
{"CAS":"118-34-3","Substance Name":"Syringin","IUPAC Name":"4-[(1E)-3-Hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside","Molecular Formula":"C17H24O9","SMILES":"COC1=CC(\\C=C\\CO)=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1","InChIKey":"QJVXKWHHAMZTBY-GCPOEHJPSA-N","Average Mass":372.37,"Monoisotopic Mass":372.14203}
{"CAS":"12036-10-1","Substance Name":"Ruthenium oxide (RuO2)","IUPAC Name":"Bis(oxido)ruthenium","Molecular Formula":"O2Ru","SMILES":"O=[Ru]=O","InChI":"InChI=1S/2O.Ru","InChIKey":"WOCIAKWEIIZHES-UHFFFAOYSA-N","Average Mass":133.07,"Monoisotopic Mass":133.89417}
{"CAS":"1069-55-2","Substance Name":"Isobutyl 2-cyanoacrylate","IUPAC Name":"2-Methylpropyl 2-cyanoprop-2-enoate","Molecular Formula":"C8H11NO2","SMILES":"CC(C)COC(=O)C(=C)C#N","InChI":"InChI=1S/C8H11NO2/c1-6(2)5-11-8(10)7(3)4-9/h6H,3,5H2,1-2H3","InChIKey":"QRWOVIRDHQJFDB-UHFFFAOYSA-N","Average Mass":153.181,"Monoisotopic Mass":153.07898}
{"CAS":"349085-38-7","Substance Name":"2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide","IUPAC Name":"2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide","Molecular Formula":"C18H21N5O3","SMILES":"CC(C)C1=CC=C(NC(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)C=C1","InChI":"InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)","InChIKey":"HEQDZPHDVAOBLN-UHFFFAOYSA-N","Average Mass":355.398,"Monoisotopic Mass":355.16444}
{"CAS":"137-66-6","Substance Name":"Ascorbyl palmitate","IUPAC Name":"(2S)-2-[(2R)-3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl hexadecanoate (non-preferred name)","Molecular Formula":"C22H38O7","SMILES":"CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O","InChI":"InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3/t17-,21+/m0/s1","InChIKey":"QAQJMLQRFWZOBN-LAUBAEHRSA-N","Average Mass":414.539,"Monoisotopic Mass":414.26175}
{"CAS":"7440-14-4","Substance Name":"Radium","IUPAC Name":"Radium","Molecular Formula":"Ra","SMILES":"[Ra]","InChI":"InChI=1S/Ra.2H","InChIKey":"DQXWBJUMYKQGMA-UHFFFAOYSA-N","Average Mass":226,"Monoisotopic Mass":226}
{"CAS":"34970-69-9","Substance Name":"Burimamide","IUPAC Name":"N-[4-(1H-Imidazol-5-yl)butyl]-N'-methylthiourea","Molecular Formula":"C9H16N4S","SMILES":"CNC(=S)NCCCCC1=CN=CN1","InChI":"InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)","InChIKey":"HXRBAVXGYZUSED-UHFFFAOYSA-N","Average Mass":212.32,"Monoisotopic Mass":212.10957}
{"CAS":"39860-99-6","Substance Name":"Pipotiazine","IUPAC Name":"10-{3-[4-(2-Hydroxyethyl)piperidin-1-yl]propyl}-N,N-dimethyl-10H-phenothiazine-2-sulfonamide","Molecular Formula":"C24H33N3O3S2","SMILES":"CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1","InChI":"InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3","InChIKey":"JOMHSQGEWSNUKU-UHFFFAOYSA-N","Average Mass":475.67,"Monoisotopic Mass":475.19633}
{"CAS":"1131-64-2","Substance Name":"Debrisoquin","IUPAC Name":"3,4-Dihydroisoquinoline-2(1H)-carboximidamide","Molecular Formula":"C10H13N3","SMILES":"NC(=N)N1CCC2=CC=CC=C2C1","InChI":"InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)","InChIKey":"JWPGJSVJDAJRLW-UHFFFAOYSA-N","Average Mass":175.235,"Monoisotopic Mass":175.11095}
{"CAS":"5821-51-2","Substance Name":"Corannulene","IUPAC Name":"Dibenzo[ghi,mno]fluoranthene","Molecular Formula":"C20H10","SMILES":"C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC(C=C2)=C34","InChI":"InChI=1S/C20H10/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11(1)16-17(12)19(14)20(15)18(13)16/h1-10H","InChIKey":"VXRUJZQPKRBJKH-UHFFFAOYSA-N","Average Mass":250.3,"Monoisotopic Mass":250.07825}
{"CAS":"518-61-6","Substance Name":"Dacemazine","IUPAC Name":"2-(Dimethylamino)-1-(10H-phenothiazin-10-yl)ethan-1-one","Molecular Formula":"C16H16N2OS","SMILES":"CN(C)CC(=O)N1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3","InChIKey":"HKUCYAHWPVLPFN-UHFFFAOYSA-N","Average Mass":284.38,"Monoisotopic Mass":284.09833}
{"CAS":"74938-11-7","Substance Name":"7-(Dipropylamino)-5,6,7,8-tetrahydro-2-naphthalenol","IUPAC Name":"7-(Dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol","Molecular Formula":"C16H25NO","SMILES":"CCCN(CCC)C1CCC2=CC=C(O)C=C2C1","InChI":"InChI=1/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3","InChIKey":"BLYMJBIZMIGWFK-UHFFFAOYSA-N","Average Mass":247.382,"Monoisotopic Mass":247.19361}
{"CAS":"1643-19-2","Substance Name":"Tetrabutylammonium bromide","IUPAC Name":"N,N,N-Tributylbutan-1-aminium bromide","Molecular Formula":"C16H36BrN","SMILES":"[Br-].CCCC[N+](CCCC)(CCCC)CCCC","InChI":"InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1","InChIKey":"JRMUNVKIHCOMHV-UHFFFAOYSA-M","Average Mass":322.375,"Monoisotopic Mass":321.20311}
{"CAS":"6533-00-2","Substance Name":"dl-Norgestrel","IUPAC Name":"rel-(1R,3aS,3bR,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-1-hydroxy-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C21H28O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1","InChIKey":"WWYNJERNGUHSAO-XUDSTZEESA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"33069-62-4","Substance Name":"Paclitaxel","IUPAC Name":"4,10beta-Bis(acetyloxy)-13alpha-{[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy}-1,7beta-dihydroxy-9-oxo-4alpha,5beta-5,20-epoxytax-11-en-2alpha-yl benzoate","Molecular Formula":"C47H51NO14","SMILES":"[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1","InChIKey":"RCINICONZNJXQF-MZXODVADSA-N","Average Mass":853.918,"Monoisotopic Mass":853.33096}
{"CAS":"35700-23-3","Substance Name":"Carboprost","IUPAC Name":"(5Z,13E,15S)-9alpha,11alpha,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid","Molecular Formula":"C21H36O5","SMILES":"CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1","InChIKey":"DLJKPYFALUEJCK-IIELGFQLSA-N","Average Mass":368.514,"Monoisotopic Mass":368.25627}
{"CAS":"13909-09-6","Substance Name":"Semustine","IUPAC Name":"N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosourea","Molecular Formula":"C10H18ClN3O2","SMILES":"CC1CCC(CC1)NC(=O)N(CCCl)N=O","InChI":"InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","InChIKey":"FVLVBPDQNARYJU-UHFFFAOYSA-N","Average Mass":247.72,"Monoisotopic Mass":247.10876}
{"CAS":"100-68-5","Substance Name":"Benzene, (methylthio)-","IUPAC Name":"(Methylsulfanyl)benzene","Molecular Formula":"C7H8S","SMILES":"CSC1=CC=CC=C1","InChI":"InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChIKey":"HNKJADCVZUBCPG-UHFFFAOYSA-N","Average Mass":124.2,"Monoisotopic Mass":124.03467}
{"CAS":"616898-54-5","Substance Name":"Thiobromadol","IUPAC Name":"(1r,4r)-4-(4-Bromophenyl)-4-(dimethylamino)-1-[2-(thiophen-2-yl)ethyl]cyclohexan-1-ol","Molecular Formula":"C20H26BrNOS","SMILES":"CN(C)[C@]1(CC[C@@](O)(CCC2=CC=CS2)CC1)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C20H26BrNOS/c1-22(2)20(16-5-7-17(21)8-6-16)13-11-19(23,12-14-20)10-9-18-4-3-15-24-18/h3-8,15,23H,9-14H2,1-2H3/t19-,20-","InChIKey":"XRDNIYBVNZLPJE-MXVIHJGJSA-N","Average Mass":408.4,"Monoisotopic Mass":407.09185}
{"CAS":"13463-40-6","Substance Name":"Pentacarbonyl iron","IUPAC Name":"Pentacarbonyliron","Molecular Formula":"C5FeO5","SMILES":"[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]","InChI":"InChI=1S/5CO.Fe/c5*1-2;","InChIKey":"FYOFOKCECDGJBF-UHFFFAOYSA-N","Average Mass":195.895,"Monoisotopic Mass":195.90951}
{"CAS":"638-94-8","Substance Name":"Desonide","IUPAC Name":"(4aR,4bS,6aS,6bS,9aR,10aS,10bS)-5-Hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one (incorrect con\nfiguration definition!)","Molecular Formula":"C24H32O6","SMILES":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","InChI":"InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1","InChIKey":"WBGKWQHBNHJJPZ-LECWWXJVSA-N","Average Mass":416.514,"Monoisotopic Mass":416.21989}
{"CAS":"60925-61-3","Substance Name":"Ceforanide","IUPAC Name":"(6R,7R)-7-{2-[2-(Aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C20H21N7O6S2","SMILES":"NCC1=CC=CC=C1CC(=O)N[C@H]1[C@H]2SCC(CSC3=NN=NN3CC(O)=O)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1","InChIKey":"SLAYUXIURFNXPG-CRAIPNDOSA-N","Average Mass":519.55,"Monoisotopic Mass":519.09947}
{"CAS":"10026-11-6","Substance Name":"Zirconium(IV) chloride","IUPAC Name":"Zirconium(4+) tetrachloride","Molecular Formula":"Cl4Zr","SMILES":"Cl[Zr](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Zr/h4*1H;/q;;;;+4/p-4","InChIKey":"DUNKXUFBGCUVQW-UHFFFAOYSA-J","Average Mass":233.02,"Monoisotopic Mass":229.78011}
{"CAS":"207740-22-5","Substance Name":"2C-P","IUPAC Name":"2-(2,5-Dimethoxy-4-propylphenyl)ethan-1-amine","Molecular Formula":"C13H21NO2","SMILES":"CCCC1=CC(OC)=C(CCN)C=C1OC","InChI":"InChI=1S/C13H21NO2/c1-4-5-10-8-13(16-3)11(6-7-14)9-12(10)15-2/h8-9H,4-7,14H2,1-3H3","InChIKey":"PZJOKFZGPTVNBF-UHFFFAOYSA-N","Average Mass":223.316,"Monoisotopic Mass":223.15723}
{"CAS":"119567-79-2","Substance Name":"Taribavirin","IUPAC Name":"1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide","Molecular Formula":"C8H13N5O4","SMILES":"NC(=N)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1","InChIKey":"NHKZSTHOYNWEEZ-AFCXAGJDSA-N","Average Mass":243.223,"Monoisotopic Mass":243.09675}
{"CAS":"23690-13-3","Substance Name":"2,4-DIMETHOXYAMPHETAMINE","IUPAC Name":"1-(2,4-Dimethoxyphenyl)propan-2-amine","Molecular Formula":"C11H17NO2","SMILES":"COC1=CC(OC)=C(CC(C)N)C=C1","InChI":"InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)7-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3","InChIKey":"DQWOZMUBHQPFFF-UHFFFAOYSA-N","Average Mass":195.262,"Monoisotopic Mass":195.12593}
{"CAS":"4111-54-0","Substance Name":"2-Propanamine, N-(1-methylethyl)-, lithium salt","IUPAC Name":"Lithium N-(propan-2-yl)propan-2-aminide","Molecular Formula":"C6H14LiN","SMILES":"[Li+].CC(C)[N-]C(C)C","InChI":"InChI=1S/C6H14N.Li/c1-5(2)7-6(3)4;/h5-6H,1-4H3;/q-1;+1","InChIKey":"ZCSHNCUQKCANBX-UHFFFAOYSA-N","Average Mass":107.13,"Monoisotopic Mass":107.12863}
{"CAS":"123-99-9","Substance Name":"Nonanedioic acid","IUPAC Name":"Nonanedioic acid","Molecular Formula":"C9H16O4","SMILES":"OC(=O)CCCCCCCC(O)=O","InChI":"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)","InChIKey":"BDJRBEYXGGNYIS-UHFFFAOYSA-N","Average Mass":188.223,"Monoisotopic Mass":188.10486}
{"CAS":"54100-71-9","Substance Name":"Livermorium"}
{"CAS":"454-29-5","Substance Name":"(+/-)-Homocysteine","IUPAC Name":"Homocysteine","Molecular Formula":"C4H9NO2S","SMILES":"NC(CCS)C(O)=O","InChI":"InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)","InChIKey":"FFFHZYDWPBMWHY-UHFFFAOYSA-N","Average Mass":135.18,"Monoisotopic Mass":135.0354}
{"CAS":"NOCAS_1045141","Substance Name":"Friedel's salt"}
{"CAS":"4914-30-1","Substance Name":"3-Ethyl-9,10-dimethoxy-1,6,7,11b-tetrahydro-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolyl)methyl)-4H-benzo(a)quinolizine","Molecular Formula":"C29H38N2O4","SMILES":"[H][C@@]12CC(C[C@H]3NCCC4=CC(OC)=C(OC)C=C34)=C(CC)CN1CCC1=CC(OC)=C(OC)C=C21","InChI":"InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1","InChIKey":"XXLZPUYGHQWHRN-RPBOFIJWSA-N","Average Mass":478.633,"Monoisotopic Mass":478.28316}
{"CAS":"13598-57-7","Substance Name":"Yttrium trihydride","IUPAC Name":"Yttrium trihydride","Molecular Formula":"H3Y","SMILES":"[H-].[H-].[H-].[Y+3]","InChI":"InChI=1S/Y.3H/q+3;3*-1","InChIKey":"OSHLWINJTPLDKQ-UHFFFAOYSA-N","Average Mass":91.93,"Monoisotopic Mass":91.92932}
{"CAS":"3703-79-5","Substance Name":"Bamethan","IUPAC Name":"4-[2-(Butylamino)-1-hydroxyethyl]phenol","Molecular Formula":"C12H19NO2","SMILES":"CCCCNCC(O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3","InChIKey":"RDUHXGIIUDVSHR-UHFFFAOYSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"1354632-03-3","Substance Name":"25N-Nbome","IUPAC Name":"2-(2,5-Dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C18H22N2O5","SMILES":"COC1=CC(CCNCC2=C(OC)C=CC=C2)=C(OC)C=C1[N+]([O-])=O","InChI":"InChI=1S/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3","InChIKey":"TXCKTIBHURMASQ-UHFFFAOYSA-N","Average Mass":346.383,"Monoisotopic Mass":346.15287}
{"CAS":"334-48-5","Substance Name":"Decanoic acid","IUPAC Name":"Decanoic acid","Molecular Formula":"C10H20O2","SMILES":"CCCCCCCCCC(O)=O","InChI":"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)","InChIKey":"GHVNFZFCNZKVNT-UHFFFAOYSA-N","Average Mass":172.268,"Monoisotopic Mass":172.14633}
{"CAS":"1309783-00-3","Substance Name":"Remeglurant","Molecular Formula":"C17H15BrN4O","SMILES":"C[C@H]1N(CCC2=CC=CC=C12)C(=O)C1=NN2C=C(Br)C=NC2=C1","InChI":"InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3/t11-/m1/s1","InChIKey":"TUYZYSNXXSTKQX-LLVKDONJSA-N","Average Mass":371.238,"Monoisotopic Mass":370.04292}
{"CAS":"103-78-6","Substance Name":"Cyclohexylacetone","IUPAC Name":"1-Cyclohexylpropan-2-one","Molecular Formula":"C9H16O","SMILES":"CC(=O)CC1CCCCC1","InChI":"InChI=1S/C9H16O/c1-8(10)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3","InChIKey":"UHBZEAPZATVYKV-UHFFFAOYSA-N","Average Mass":140.226,"Monoisotopic Mass":140.12011}
{"CAS":"55297-95-5","Substance Name":"Tiamulin","IUPAC Name":"(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate","Molecular Formula":"C28H47NO4S","SMILES":"CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3","InChI":"InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1","InChIKey":"UURAUHCOJAIIRQ-QGLSALSOSA-N","Average Mass":493.75,"Monoisotopic Mass":493.32258}
{"CAS":"33626-08-3","Substance Name":"4-Methoxyresveratrol","Molecular Formula":"C15H14O3","SMILES":"COC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+","InChIKey":"IHVRWFJGOIWMGC-NSCUHMNNSA-N","Average Mass":242.274,"Monoisotopic Mass":242.09429}
{"CAS":"346-18-9","Substance Name":"Polythiazide","IUPAC Name":"6-Chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C11H13ClF3N3O4S3","SMILES":"CN1C(CSCC(F)(F)F)NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S1(=O)=O","InChI":"InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)","InChIKey":"CYLWJCABXYDINA-UHFFFAOYSA-N","Average Mass":439.87,"Monoisotopic Mass":438.97088}
{"CAS":"95-82-9","Substance Name":"2,5-Dichloroaniline","IUPAC Name":"2,5-Dichloroaniline","Molecular Formula":"C6H5Cl2N","SMILES":"NC1=C(Cl)C=CC(Cl)=C1","InChI":"InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2","InChIKey":"AVYGCQXNNJPXSS-UHFFFAOYSA-N","Average Mass":162.01,"Monoisotopic Mass":160.97991}
{"CAS":"20187-55-7","Substance Name":"Bendazac","IUPAC Name":"[(1-Benzyl-1H-indazol-3-yl)oxy]acetic acid","Molecular Formula":"C16H14N2O3","SMILES":"OC(=O)COC1=NN(CC2=CC=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)","InChIKey":"BYFMCKSPFYVMOU-UHFFFAOYSA-N","Average Mass":282.299,"Monoisotopic Mass":282.10044}
{"CAS":"132449-46-8","Substance Name":"Lesopitron","IUPAC Name":"2-{4-[4-(4-Chloro-1H-pyrazol-1-yl)butyl]piperazin-1-yl}pyrimidine","Molecular Formula":"C15H21ClN6","SMILES":"ClC1=CN(CCCCN2CCN(CC2)C2=NC=CC=N2)N=C1","InChI":"InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2","InChIKey":"AHCPKWJUALHOPH-UHFFFAOYSA-N","Average Mass":320.83,"Monoisotopic Mass":320.15162}
{"CAS":"1313-60-6","Substance Name":"Sodium peroxide","IUPAC Name":"Disodium dioxidanediide","Molecular Formula":"Na2O2","SMILES":"[Na]OO[Na]","InChI":"InChI=1S/2Na.O2/c;;1-2/q2*+1;-2","InChIKey":"PFUVRDFDKPNGAV-UHFFFAOYSA-N","Average Mass":77.978,"Monoisotopic Mass":77.96937}
{"CAS":"8064-90-2","Substance Name":"Trimethoprim/sulfamethoxazole","IUPAC Name":"4-Amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide--5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (1/1)","Molecular Formula":"C24H29N7O6S","SMILES":"CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1.COC1=CC(CC2=C(N)N=C(N)N=C2)=CC(OC)=C1OC","InChI":"InChI=1S/C14H18N4O3.C10H11N3O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-6H,11H2,1H3,(H,12,13)","InChIKey":"WZRJTRPJURQBRM-UHFFFAOYSA-N","Average Mass":543.6,"Monoisotopic Mass":543.19}
{"CAS":"13587-06-9","Substance Name":"ξ-Carotene","IUPAC Name":"7,7',8,8'-Tetrahydro-psi,psi-carotene","Molecular Formula":"C40H60","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+","InChIKey":"BIWLELKAFXRPDE-WTXAYMOSSA-N","Average Mass":540.92,"Monoisotopic Mass":540.4695}
{"CAS":"90779-69-4","Substance Name":"Atosiban","IUPAC Name":"1-{(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl}-L\n-prolyl-L-ornithylglycinamide","Molecular Formula":"C43H67N11O12S2","SMILES":"CCOC1=CC=C(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)C=C1","InChI":"InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1","InChIKey":"VWXRQYYUEIYXCZ-OBIMUBPZSA-N","Average Mass":994.19,"Monoisotopic Mass":993.44121}
{"CAS":"118-57-0","Substance Name":"Acetaminosalol","IUPAC Name":"4-Acetamidophenyl 2-hydroxybenzoate","Molecular Formula":"C15H13NO4","SMILES":"CC(=O)NC1=CC=C(OC(=O)C2=CC=CC=C2O)C=C1","InChI":"InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)","InChIKey":"TWIIVLKQFJBFPW-UHFFFAOYSA-N","Average Mass":271.272,"Monoisotopic Mass":271.08446}
{"CAS":"94-59-7","Substance Name":"Safrole","IUPAC Name":"5-(Prop-2-en-1-yl)-2H-1,3-benzodioxole","Molecular Formula":"C10H10O2","SMILES":"C=CCC1=CC=C2OCOC2=C1","InChI":"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2","InChIKey":"ZMQAAUBTXCXRIC-UHFFFAOYSA-N","Average Mass":162.188,"Monoisotopic Mass":162.06808}
{"CAS":"74912-19-9","Substance Name":"Naboctate","Molecular Formula":"C33H53NO3","SMILES":"CCCCCCCC(C)C1=CC2=C(C(OC(=O)CCCN(CC)CC)=C1)C1=C(CCC(C)C1)C(C)(C)O2","InChI":"InChI=1/C33H53NO3/c1-8-11-12-13-14-16-25(5)26-22-29(36-31(35)17-15-20-34(9-2)10-3)32-27-21-24(4)18-19-28(27)33(6,7)37-30(32)23-26/h22-25H,8-21H2,1-7H3","InChIKey":"UDQAWRWPAGUCRX-UHFFFAOYSA-N","Average Mass":511.791,"Monoisotopic Mass":511.40254}
{"CAS":"64098-32-4","Substance Name":"Zapizolam","IUPAC Name":"8-Chloro-6-(2-chlorophenyl)-4H-pyrido[2,3-f][1,2,4]triazolo[4,3-a][1,4]diazepine","Molecular Formula":"C15H9Cl2N5","SMILES":"ClC1=NC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1Cl","InChI":"InChI=1S/C15H9Cl2N5/c16-10-4-2-1-3-9(10)14-15-11(5-6-12(17)20-15)22-8-19-21-13(22)7-18-14/h1-6,8H,7H2","InChIKey":"FOWABKOXWTZAKY-UHFFFAOYSA-N","Average Mass":330.17,"Monoisotopic Mass":329.0235}
{"CAS":"63037-49-0","Substance Name":"2-(3,5-Dimethoxy-4-methylphenyl)ethan-1-amine","IUPAC Name":"2-(3,5-Dimethoxy-4-methylphenyl)ethan-1-amine","Molecular Formula":"C11H17NO2","SMILES":"COC1=CC(CCN)=CC(OC)=C1C","InChI":"InChI=1S/C11H17NO2/c1-8-10(13-2)6-9(4-5-12)7-11(8)14-3/h6-7H,4-5,12H2,1-3H3","InChIKey":"LLHRMWHYJGLIEV-UHFFFAOYSA-N","Average Mass":195.262,"Monoisotopic Mass":195.12593}
{"CAS":"1185297-01-1","Substance Name":"(3E)-Pregn-4-ene-3,20-dione 3-[O-[(2S)-2-amino-3-methyl-1-oxobutyl]oxime]","IUPAC Name":"(3E)-3-({[(2S)-2-Amino-3-methylbutanoyl]oxy}imino)pregn-4-en-20-one","Molecular Formula":"C26H40N2O3","SMILES":"CC(C)[C@H](N)C(=O)O\\N=C1/CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(C)=O)[C@@H]3CCC2=C1","InChI":"InChI=1S/C26H40N2O3/c1-15(2)23(27)24(30)31-28-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)29)26(21,5)13-11-22(19)25/h14-15,19-23H,6-13,27H2,1-5H3/b28-18+/t19-,20+,21-,22-,23-,25-,26+/m0/s1","InChIKey":"JFIPYWOCXPCAFX-NPRMJFGVSA-N","Average Mass":428.617,"Monoisotopic Mass":428.30389}
{"CAS":"80049-61-2","Substance Name":"Ruthenium(2+) hexafluorophosphate cyclopenta-2,4-dien-1-ide--acetonitrile (1/1/1/3)","IUPAC Name":"Ruthenium(2+) cyclopenta-2,4-dien-1-ide hexafluoridophosphate(1-)--acetonitrile (1/1/1/3)","Molecular Formula":"C11H14F6N3PRu","SMILES":"[Ru++].CC#N.CC#N.CC#N.[CH-]1C=CC=C1.F[P-](F)(F)(F)(F)F","InChI":"InChI=1S/C5H5.3C2H3N.F6P.Ru/c1-2-4-5-3-1;3*1-2-3;1-7(2,3,4,5)6;/h1-5H;3*1H3;;/q-1;;;;-1;+2","InChIKey":"MWTHSHMABYJQHQ-UHFFFAOYSA-N","Average Mass":434.29,"Monoisotopic Mass":434.9873}
{"CAS":"70-30-4","Substance Name":"Hexachlorophene","IUPAC Name":"2,2'-Methylenebis(3,4,6-trichlorophenol)","Molecular Formula":"C13H6Cl6O2","SMILES":"OC1=C(CC2=C(Cl)C(Cl)=CC(Cl)=C2O)C(Cl)=C(Cl)C=C1Cl","InChI":"InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2","InChIKey":"ACGUYXCXAPNIKK-UHFFFAOYSA-N","Average Mass":406.89,"Monoisotopic Mass":403.8499}
{"CAS":"877130-28-4","Substance Name":"Filibuvir","IUPAC Name":"(6R)-6-Cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one","Molecular Formula":"C29H37N5O3","SMILES":"CCC1=CC(CC[C@@]2(CC(O)=C(CC3=NN4C(=N3)N=C(C)C=C4C)C(=O)O2)C2CCCC2)=CC(CC)=N1","InChI":"InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1","InChIKey":"SLVAPEZTBDBAPI-GDLZYMKVSA-N","Average Mass":503.647,"Monoisotopic Mass":503.28964}
{"CAS":"92999-29-6","Substance Name":"[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid","IUPAC Name":"({[(2S)-1-(6-Amino-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid","Molecular Formula":"C9H14N5O5P","SMILES":"NC1=NC=NC2=C1N=CN2C[C@@H](CO)OCP(O)(O)=O","InChI":"InChI=1S/C9H14N5O5P/c10-8-7-9(12-3-11-8)14(4-13-7)1-6(2-15)19-5-20(16,17)18/h3-4,6,15H,1-2,5H2,(H2,10,11,12)(H2,16,17,18)/t6-/m0/s1","InChIKey":"FRPXSOOHWNMLPH-LURJTMIESA-N","Average Mass":303.215,"Monoisotopic Mass":303.07326}
{"CAS":"482-89-3","Substance Name":"Indigo dye","IUPAC Name":"2-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one","Molecular Formula":"C16H10N2O2","SMILES":"O=C1C(NC2=C1C=CC=C2)=C1NC2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H","InChIKey":"COHYTHOBJLSHDF-UHFFFAOYSA-N","Average Mass":262.268,"Monoisotopic Mass":262.07423}
{"CAS":"35615-72-6","Substance Name":"Rimazolium","IUPAC Name":"3-(Ethoxycarbonyl)-1,6-dimethyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-1-ium","Molecular Formula":"C13H19N2O3","SMILES":"CCOC(=O)C1=C[N+](C)=C2CCCC(C)N2C1=O","InChI":"InChI=1/C13H19N2O3/c1-4-18-13(17)10-8-14(3)11-7-5-6-9(2)15(11)12(10)16/h8-9H,4-7H2,1-3H3/q+1","InChIKey":"JOWRFSPJFXLGGY-UHFFFAOYSA-N","Average Mass":251.305,"Monoisotopic Mass":251.13902}
{"CAS":"1689-64-1","Substance Name":"Fluoren-9-ol","IUPAC Name":"9H-Fluoren-9-ol","Molecular Formula":"C13H10O","SMILES":"OC1C2=C(C=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H","InChIKey":"AFMVESZOYKHDBJ-UHFFFAOYSA-N","Average Mass":182.222,"Monoisotopic Mass":182.07316}
{"CAS":"12039-80-4","Substance Name":"Terbium silicide (TbSi2)","Molecular Formula":"Si2Tb","SMILES":"[Si]#[Tb]#[Si]","InChI":"InChI=1S/2Si.Tb","InChIKey":"ANIPRLJNGJNJRK-UHFFFAOYSA-N","Average Mass":215.095,"Monoisotopic Mass":214.8792}
{"CAS":"86560-92-1","Substance Name":"Cyfluthrin diastereoisomer I","IUPAC Name":"(R)-Cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C22H18Cl2FNO3","SMILES":"CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1","InChI":"InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20-/m0/s1","InChIKey":"QQODLKZGRKWIFG-QSFXBCCZSA-N","Average Mass":434.29,"Monoisotopic Mass":433.06478}
{"CAS":"7161-35-5","Substance Name":"1,4-Cycloheptadiene","IUPAC Name":"Cyclohepta-1,4-diene","Molecular Formula":"C7H10","SMILES":"C1CC=CCC=C1","InChI":"InChI=1S/C7H10/c1-2-4-6-7-5-3-1/h1-2,5,7H,3-4,6H2","InChIKey":"HQGYGGZHZWXFSI-UHFFFAOYSA-N","Average Mass":94.157,"Monoisotopic Mass":94.07825}
{"CAS":"26308-28-1","Substance Name":"Ripazepam","IUPAC Name":"1-Ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5(1H)-one","Molecular Formula":"C15H16N4O","SMILES":"CCN1N=C(C)C2=C1C(=NCC(=O)N2)C1=CC=CC=C1","InChI":"InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)","InChIKey":"YFHYNLHGFKXAIQ-UHFFFAOYSA-N","Average Mass":268.32,"Monoisotopic Mass":268.13241}
{"CAS":"55755-16-3","Substance Name":"2-Methylphenethylamine","IUPAC Name":"2-(2-Methylphenyl)ethan-1-amine","Molecular Formula":"C9H13N","SMILES":"CC1=CC=CC=C1CCN","InChI":"InChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6-7,10H2,1H3","InChIKey":"OWOUKRYOZIZVFK-UHFFFAOYSA-N","Average Mass":135.21,"Monoisotopic Mass":135.1048}
{"CAS":"21255-83-4","Substance Name":"Bromine dioxide","Molecular Formula":"BrO2","SMILES":"O=[Br]=O","InChI":"InChI=1S/BrO2/c2-1-3","InChIKey":"SISAYUDTHCIGLM-UHFFFAOYSA-N","Average Mass":111.902,"Monoisotopic Mass":110.90817}
{"CAS":"646-04-8","Substance Name":"(2E)-2-Pentene","IUPAC Name":"(2E)-Pent-2-ene","Molecular Formula":"C5H10","SMILES":"CC\\C=C\\C","InChI":"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+","InChIKey":"QMMOXUPEWRXHJS-HWKANZROSA-N","Average Mass":70.135,"Monoisotopic Mass":70.07825}
{"CAS":"62-37-3","Substance Name":"Chlormerodrin","IUPAC Name":"[3-(Carbamoylamino)-2-methoxypropyl](chlorido)mercury","Molecular Formula":"C5H11ClHgN2O2","SMILES":"[H][C-]([H])([Hg++][Cl-])C(CNC(N)=O)OC","InChI":"InChI=1/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q-1;;+2/p-1","InChIKey":"KYXYMFPMUKDJJI-UHFFFAOYNA-M","Average Mass":367.2,"Monoisotopic Mass":368.02155}
{"CAS":"10034-96-5","Substance Name":"Manganese(II) sulfate monohydrate","IUPAC Name":"Manganese(2+) sulfate--water (1/1/1)","Molecular Formula":"H2MnO5S","SMILES":"O.[Mn++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Mn.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2","InChIKey":"ISPYRSDWRDQNSW-UHFFFAOYSA-L","Average Mass":169.01,"Monoisotopic Mass":168.90034}
{"CAS":"370-98-9","Substance Name":"Methyl-4-tyramine","IUPAC Name":"4-[2-(Methylamino)ethyl]phenol","Molecular Formula":"C9H13NO","SMILES":"CNCCC1=CC=C(O)C=C1","InChI":"InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3","InChIKey":"AXVZFRBSCNEKPQ-UHFFFAOYSA-N","Average Mass":151.209,"Monoisotopic Mass":151.09971}
{"CAS":"140835-18-3","Substance Name":"[6aR-(6aalpha,8beta,9alpha,10abeta)]-3-(1,1-dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-9-t-1-hydroxy-6,6-dimethyl-6H-dibenzo[b,d]pyran-8-t-9-methanol","Molecular Formula":"C25H38T2O3","SMILES":"[H][C@@]12C[C@]([3H])(CO)[C@@H]([3H])C[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC","InChI":"InChI=1S/C25H40O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h14-15,17,19-20,26-27H,6-13,16H2,1-5H3/t17-,19-,20-/m1/s1/i10T,17T/t10-,17+,19+,20+/m0","InChIKey":"MVEVPDCVOXJVBD-FASICABJSA-N","Average Mass":392.608,"Monoisotopic Mass":392.31419}
{"CAS":"616-68-2","Substance Name":"Trimecaine","IUPAC Name":"N~2~,N~2~-Diethyl-N-(2,4,6-trimethylphenyl)glycinamide","Molecular Formula":"C15H24N2O","SMILES":"CCN(CC)CC(=O)NC1=C(C)C=C(C)C=C1C","InChI":"InChI=1S/C15H24N2O/c1-6-17(7-2)10-14(18)16-15-12(4)8-11(3)9-13(15)5/h8-9H,6-7,10H2,1-5H3,(H,16,18)","InChIKey":"GOZBHBFUQHMKQB-UHFFFAOYSA-N","Average Mass":248.37,"Monoisotopic Mass":248.18886}
{"CAS":"479-50-5","Substance Name":"Lucanthone","IUPAC Name":"1-{[2-(Diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one","Molecular Formula":"C20H24N2OS","SMILES":"CCN(CC)CCNC1=CC=C(C)C2=C1C(=O)C1=CC=CC=C1S2","InChI":"InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3","InChIKey":"FBQPGGIHOFZRGH-UHFFFAOYSA-N","Average Mass":340.49,"Monoisotopic Mass":340.16093}
{"CAS":"433282-68-9","Substance Name":"Lecozotan hydrochloride","IUPAC Name":"4-Cyano-N-{(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl}-N-(pyridin-2-yl)benzamide--hydrogen chloride (1/1)","Molecular Formula":"C28H30ClN5O3","SMILES":"Cl.C[C@H](CN(C(=O)C1=CC=C(C=C1)C#N)C1=CC=CC=N1)N1CCN(CC1)C1=C2OCCOC2=CC=C1","InChI":"InChI=1S/C28H29N5O3.ClH/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23;/h2-12,21H,13-18,20H2,1H3;1H/t21-;/m1./s1","InChIKey":"GXYZREDEYDFJPT-ZMBIFBSDSA-N","Average Mass":520.03,"Monoisotopic Mass":519.20372}
{"CAS":"66852-54-8","Substance Name":"Halobetasol propionate","IUPAC Name":"21-Chloro-6alpha,9-difluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate","Molecular Formula":"C25H31ClF2O5","SMILES":"CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl","InChI":"InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1","InChIKey":"BDSYKGHYMJNPAB-LICBFIPMSA-N","Average Mass":484.96,"Monoisotopic Mass":484.18281}
{"CAS":"12003-65-5","Substance Name":"Aluminum lanthanum oxide (AlLaO3)"}
{"CAS":"557-39-1","Substance Name":"Magnesium formate","IUPAC Name":"Magnesium diformate","Molecular Formula":"C2H2MgO4","SMILES":"[Mg++].[O-]C=O.[O-]C=O","InChI":"InChI=1S/2CH2O2.Mg/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2","InChIKey":"GMDNUWQNDQDBNQ-UHFFFAOYSA-L","Average Mass":114.339,"Monoisotopic Mass":113.98035}
{"CAS":"1445751-71-2","Substance Name":"3-[2-(Di-2-propen-1-ylamino)ethyl]-1H-indol-4-ol 4-acetate","Molecular Formula":"C18H22N2O2","SMILES":"CC(=O)OC1=C2C(CCN(CC=C)CC=C)=CNC2=CC=C1","InChI":"InChI=1S/C18H22N2O2/c1-4-10-20(11-5-2)12-9-15-13-19-16-7-6-8-17(18(15)16)22-14(3)21/h4-8,13,19H,1-2,9-12H2,3H3","InChIKey":"WRHFDIBXZYYCHO-UHFFFAOYSA-N","Average Mass":298.386,"Monoisotopic Mass":298.16813}
{"CAS":"214414-87-6","Substance Name":"1-{3,5-Dimethoxy-4-[(prop-2-en-1-yl)oxy]phenyl}propan-2-amine","IUPAC Name":"1-{3,5-Dimethoxy-4-[(prop-2-en-1-yl)oxy]phenyl}propan-2-amine","Molecular Formula":"C14H21NO3","SMILES":"COC1=CC(CC(C)N)=CC(OC)=C1OCC=C","InChI":"InChI=1S/C14H21NO3/c1-5-6-18-14-12(16-3)8-11(7-10(2)15)9-13(14)17-4/h5,8-10H,1,6-7,15H2,2-4H3","InChIKey":"ROINMNZLTKSBPR-UHFFFAOYSA-N","Average Mass":251.326,"Monoisotopic Mass":251.15214}
{"CAS":"111-92-2","Substance Name":"N-Butyl-1-butanamine","IUPAC Name":"N-Butylbutan-1-amine","Molecular Formula":"C8H19N","SMILES":"CCCCNCCCC","InChI":"InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3","InChIKey":"JQVDAXLFBXTEQA-UHFFFAOYSA-N","Average Mass":129.247,"Monoisotopic Mass":129.15175}
{"CAS":"205652-94-4","Substance Name":"N-Ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine","Molecular Formula":"C12H14F3N","SMILES":"CCNC1CC2=C(C1)C=C(C=C2)C(F)(F)F","InChI":"InChI=1/C12H14F3N/c1-2-16-11-6-8-3-4-10(12(13,14)15)5-9(8)7-11/h3-5,11,16H,2,6-7H2,1H3","InChIKey":"PHTXVQQRWJXYPP-UHFFFAOYNA-N","Average Mass":229.246,"Monoisotopic Mass":229.10783}
{"CAS":"NOCAS_1045145","Substance Name":"CeCoIn5"}
{"CAS":"NOCAS_1045142","Substance Name":"Lime water"}
{"CAS":"4004-94-8","Substance Name":"1-Phenyl-4-[2-(2H-tetrazol-5-yl)ethyl]piperazine","IUPAC Name":"1-Phenyl-4-[2-(2H-tetrazol-5-yl)ethyl]piperazine","Molecular Formula":"C13H18N6","SMILES":"C(CC1=NNN=N1)N1CCN(CC1)C1=CC=CC=C1","InChI":"InChI=1S/C13H18N6/c1-2-4-12(5-3-1)19-10-8-18(9-11-19)7-6-13-14-16-17-15-13/h1-5H,6-11H2,(H,14,15,16,17)","InChIKey":"XTTHMUYLNLEJRS-UHFFFAOYSA-N","Average Mass":258.329,"Monoisotopic Mass":258.15929}
{"CAS":"130342-80-2","Substance Name":"Methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","IUPAC Name":"Methyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C16H20ClNO2","SMILES":"COC(=O)C1C2CCC(CC1C1=CC=C(Cl)C=C1)N2C","InChI":"InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3","InChIKey":"ZEOHVQFWFVMPGM-UHFFFAOYSA-N","Average Mass":293.79,"Monoisotopic Mass":293.11826}
{"CAS":"118288-67-8","Substance Name":"2-(4-Chlorophenyl)-5,6-dihydro-(1)-benzothiepino(5,4-c)pyridazin-3(2H)-one-7-oxide","IUPAC Name":"2-(4-Chlorophenyl)-5,6-dihydro-2H-7lambda~4~-[1]benzothiepino[5,4-c]pyridazine-3,7-dione","Molecular Formula":"C18H13ClN2O2S","SMILES":"ClC1=CC=C(C=C1)N1N=C2C(CCS(=O)C3=CC=CC=C23)=CC1=O","InChI":"InChI=1/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2","InChIKey":"WHMCSFWQVGJBGM-UHFFFAOYSA-N","Average Mass":356.82,"Monoisotopic Mass":356.03863}
{"CAS":"13589-06-5","Substance Name":"L-Isoleucyl-L-tryptophan","Molecular Formula":"C17H23N3O3","SMILES":"[H]C(CC1=CNC2=CC=CC=C12)(NC(=O)[C@@H](N)[C@@H](C)CC)C(O)=O","InChI":"InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1","InChIKey":"BVRPESWOSNFUCJ-LKTVYLICSA-N","Average Mass":317.389,"Monoisotopic Mass":317.17394}
{"CAS":"108147-54-2","Substance Name":"Migalastat","Molecular Formula":"C6H13NO4","SMILES":"OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1","InChIKey":"LXBIFEVIBLOUGU-DPYQTVNSSA-N","Average Mass":163.173,"Monoisotopic Mass":163.08446}
{"CAS":"182699-77-0","Substance Name":"(-)-Wine lactone","IUPAC Name":"(3S,3aS,7aR)-3,6-Dimethyl-3a,4,5,7a-tetrahydro-1-benzofuran-2(3H)-one","Molecular Formula":"C10H14O2","SMILES":"C[C@H]1[C@@H]2CCC(C)=C[C@@H]2OC1=O","InChI":"InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3/t7-,8-,9-/m0/s1","InChIKey":"NQWBFQXRASPNLB-CIUDSAMLSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"76719-55-6","Substance Name":"Cyclopropanetrione","IUPAC Name":"Cyclopropane-1,2,3-trione","Molecular Formula":"C3O3","SMILES":"O=C1C(=O)C1=O","InChI":"InChI=1S/C3O3/c4-1-2(5)3(1)6","InChIKey":"RONYDRNIQQTADL-UHFFFAOYSA-N","Average Mass":84.03,"Monoisotopic Mass":83.98474}
{"CAS":"481-73-2","Substance Name":"omega-Hydroxyemodin","IUPAC Name":"1,3,8-Trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione","Molecular Formula":"C15H10O6","SMILES":"OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O","InChI":"InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2","InChIKey":"YQHZABGPIPECSQ-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"1004316-88-4","Substance Name":"Cobicistat","IUPAC Name":"(1,3-Thiazol-5-yl)methyl [(2R,5R)-5-{[(2S)-2-[(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]-4-(morpholin-4-yl)butanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate","Molecular Formula":"C40H53N7O5S2","SMILES":"CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1","InChI":"InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1","InChIKey":"ZCIGNRJZKPOIKD-CQXVEOKZSA-N","Average Mass":776.03,"Monoisotopic Mass":775.35496}
{"CAS":"52052-66-1","Substance Name":"Paliclavine","IUPAC Name":"(1R)-2-Methyl-1-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol","Molecular Formula":"C16H20N2O","SMILES":"CN[C@@H]1CC2=CNC3=CC=CC([C@H]1[C@@H](O)C(C)=C)=C23","InChI":"InChI=1S/C16H20N2O/c1-9(2)16(19)15-11-5-4-6-12-14(11)10(8-18-12)7-13(15)17-3/h4-6,8,13,15-19H,1,7H2,2-3H3/t13-,15-,16+/m1/s1","InChIKey":"RYJKMWDFKMAASW-BMFZPTHFSA-N","Average Mass":256.349,"Monoisotopic Mass":256.15756}
{"CAS":"66734-13-2","Substance Name":"Alclometasone dipropionate","IUPAC Name":"7-Chloro-11-hydroxy-16-methyl-3,20-dioxo-11beta,16alpha-pregna-1,4-diene-17,21-diyl dipropanoate","Molecular Formula":"C28H37ClO7","SMILES":"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C","InChI":"InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1","InChIKey":"DJHCCTTVDRAMEH-DUUJBDRPSA-N","Average Mass":521.05,"Monoisotopic Mass":520.22278}
{"CAS":"61617-09-2","Substance Name":"(-)-Nabilone","IUPAC Name":"(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6,6a,7,8,10,10a-hexahydro-9H-dibenzo[b,d]pyran-9-one","Molecular Formula":"C24H36O3","SMILES":"[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC","InChI":"InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1","InChIKey":"GECBBEABIDMGGL-RTBURBONSA-N","Average Mass":372.549,"Monoisotopic Mass":372.26644}
{"CAS":"40580-83-4","Substance Name":"1-Methyl-2,9-dihydro-7H-pyrido[3,4-b]indol-7-one","IUPAC Name":"1-Methyl-2,9-dihydro-7H-pyrido[3,4-b]indol-7-one","Molecular Formula":"C12H10N2O","SMILES":"CC1=C2NC3=CC(=O)C=CC3=C2C=CN1","InChI":"InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3","InChIKey":"LBBJNGFCXDOYMQ-UHFFFAOYSA-N","Average Mass":198.225,"Monoisotopic Mass":198.07931}
{"CAS":"107-49-3","Substance Name":"Tetraethyl pyrophosphate","IUPAC Name":"Tetraethyl diphosphate","Molecular Formula":"C8H20O7P2","SMILES":"CCOP(=O)(OCC)OP(=O)(OCC)OCC","InChI":"InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3","InChIKey":"IDCBOTIENDVCBQ-UHFFFAOYSA-N","Average Mass":290.189,"Monoisotopic Mass":290.06843}
{"CAS":"58-46-8","Substance Name":"Tetrabenazine","IUPAC Name":"(3S,11bS)-9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one","Molecular Formula":"C19H27NO3","SMILES":"[H][C@@]12CC(=O)[C@@H](CC(C)C)CN1CCC1=C2C=C(OC)C(OC)=C1","InChI":"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1","InChIKey":"MKJIEFSOBYUXJB-HOCLYGCPSA-N","Average Mass":317.429,"Monoisotopic Mass":317.19909}
{"CAS":"354-64-3","Substance Name":"Pentafluoroiodoethane","IUPAC Name":"1,1,1,2,2-Pentafluoro-2-iodoethane","Molecular Formula":"C2F5I","SMILES":"FC(F)(F)C(F)(F)I","InChI":"InChI=1S/C2F5I/c3-1(4,5)2(6,7)8","InChIKey":"UXPOJVLZTPGWFX-UHFFFAOYSA-N","Average Mass":245.918,"Monoisotopic Mass":245.89649}
{"CAS":"608-07-1","Substance Name":"5-Methoxy-1H-indole-3-ethanamine","IUPAC Name":"2-(5-Methoxy-1H-indol-3-yl)ethan-1-amine","Molecular Formula":"C11H14N2O","SMILES":"COC1=CC=C2NC=C(CCN)C2=C1","InChI":"InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3","InChIKey":"JTEJPPKMYBDEMY-UHFFFAOYSA-N","Average Mass":190.246,"Monoisotopic Mass":190.11061}
{"CAS":"14167-18-1","Substance Name":"Salcomine","IUPAC Name":"Cobalt(2+) 2,2'-{ethane-1,2-diylbis[azanylylidene-(E)-methanylylidene]}diphenolate","Molecular Formula":"C16H14CoN2O2","SMILES":"[Co++].[O-]C1=C(\\C=N\\CC\\N=C\\C2=C([O-])C=CC=C2)C=CC=C1","InChI":"InChI=1S/C16H16N2O2.Co/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;/h1-8,11-12,19-20H,9-10H2;/q;+2/p-2/b17-11+,18-12+;","InChIKey":"NPAQSKHBTMUERN-OYJDLGDISA-L","Average Mass":325.233,"Monoisotopic Mass":325.03872}
{"CAS":"1256388-51-8","Substance Name":"Ledipasvir","IUPAC Name":"Methyl [(2S)-1-{(1R,3S,4S)-3-[6-(9,9-difluoro-7-{2-[(6S)-5-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl}-9H-fluoren-2-yl)-1H-benzimidazol-2-yl]-2-aza\nbicyclo[2.2.1]heptan-2-yl}-3-methyl-1-oxobutan-2-yl]carbamate","Molecular Formula":"C49H54F2N8O6","SMILES":"COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@H]1[C@H]3CC[C@H](C3)N1C(=O)[C@@H](NC(=O)OC)C(C)C)C2(F)F","InChI":"InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1","InChIKey":"VRTWBAAJJOHBQU-KMWAZVGDSA-N","Average Mass":889.018,"Monoisotopic Mass":888.41344}
{"CAS":"727641-67-0","Substance Name":"N-Ethylpentylone","Molecular Formula":"C14H19NO3","SMILES":"CCCC(NCC)C(=O)C1=CC=C2OCOC2=C1","InChI":"InChI=1/C14H19NO3/c1-3-5-11(15-4-2)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11,15H,3-5,9H2,1-2H3","InChIKey":"VERDHJIMZYXGIW-UHFFFAOYNA-N","Average Mass":249.31,"Monoisotopic Mass":249.13649}
{"CAS":"19210-12-9","Substance Name":"Harpagoside","Molecular Formula":"C24H30O11","SMILES":"[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]1(O)[C@H](O)C[C@]2(C)OC(=O)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/s2","InChIKey":"KVRQGMOSZKPBNS-PAENXEDGNA-N","Average Mass":494.493,"Monoisotopic Mass":494.17881}
{"CAS":"108-21-4","Substance Name":"Isopropyl acetate","IUPAC Name":"Propan-2-yl acetate","Molecular Formula":"C5H10O2","SMILES":"CC(C)OC(C)=O","InChI":"InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3","InChIKey":"JMMWKPVZQRWMSS-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"108-11-2","Substance Name":"4-Methyl-2-pentanol","IUPAC Name":"4-Methylpentan-2-ol","Molecular Formula":"C6H14O","SMILES":"CC(C)CC(C)O","InChI":"InChI=1/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3","InChIKey":"WVYWICLMDOOCFB-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"57756-44-2","Substance Name":"WAY 629 Hydrochloride","IUPAC Name":"1,2,3,4,8,9,10,11-Octahydro[1,4]diazepino[6,7,1-jk]carbazole--hydrogen chloride (1/1)","Molecular Formula":"C15H19ClN2","SMILES":"Cl.C1CCC2=C(C1)N1CCNCC3=CC=CC2=C13","InChI":"InChI=1S/C15H18N2.ClH/c1-2-7-14-12(5-1)13-6-3-4-11-10-16-8-9-17(14)15(11)13;/h3-4,6,16H,1-2,5,7-10H2;1H","InChIKey":"PZXUJERSOFOWES-UHFFFAOYSA-N","Average Mass":262.78,"Monoisotopic Mass":262.12368}
{"CAS":"616-47-7","Substance Name":"1-Methylimidazole","IUPAC Name":"1-Methyl-1H-imidazole","Molecular Formula":"C4H6N2","SMILES":"CN1C=CN=C1","InChI":"InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3","InChIKey":"MCTWTZJPVLRJOU-UHFFFAOYSA-N","Average Mass":82.106,"Monoisotopic Mass":82.0531}
{"CAS":"86-34-0","Substance Name":"Phensuximide","IUPAC Name":"1-Methyl-3-phenylpyrrolidine-2,5-dione","Molecular Formula":"C11H11NO2","SMILES":"CN1C(=O)CC(C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3","InChIKey":"WLWFNJKHKGIJNW-UHFFFAOYSA-N","Average Mass":189.214,"Monoisotopic Mass":189.07898}
{"CAS":"29477-83-6","Substance Name":"Narciclasine","IUPAC Name":"(2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro-9H-[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one","Molecular Formula":"C14H13NO7","SMILES":"[H][C@@]12NC(=O)C3=C(O)C4=C(OCO4)C=C3C1=C[C@H](O)[C@@H](O)[C@H]2O","InChI":"InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1","InChIKey":"LZAZURSABQIKGB-AEKGRLRDSA-N","Average Mass":307.258,"Monoisotopic Mass":307.0692}
{"CAS":"592-04-1","Substance Name":"Mercuric cyanide","IUPAC Name":"Bis(cyanido-kappaC)mercury","Molecular Formula":"C2HgN2","SMILES":"N#C[Hg]C#N","InChI":"InChI=1S/2CN.Hg/c2*1-2;","InChIKey":"FQGYCXFLEQVDJQ-UHFFFAOYSA-N","Average Mass":252.63,"Monoisotopic Mass":253.97679}
{"CAS":"4136-03-2","Substance Name":"Androst-4-ene-3,17-diyl diacetate","IUPAC Name":"3beta,17beta-Androst-4-ene-3,17-diyl diacetate","Molecular Formula":"C23H34O4","SMILES":"CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O","InChI":"InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1","InChIKey":"FKDRTPPOFBKQAT-FQJIPJFPSA-N","Average Mass":374.521,"Monoisotopic Mass":374.24571}
{"CAS":"78-12-6","Substance Name":"1,1'-[{2,2-Bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propane-1,3-diyl}bis(oxy)]bis(2,2,2-trichloroethan-1-ol)","IUPAC Name":"1,1'-[{2,2-Bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propane-1,3-diyl}bis(oxy)]bis(2,2,2-trichloroethan-1-ol)","Molecular Formula":"C13H16Cl12O8","SMILES":"OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl","InChI":"InChI=1/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2","InChIKey":"OKACKALPXHBEMA-UHFFFAOYSA-N","Average Mass":725.66,"Monoisotopic Mass":719.71075}
{"CAS":"75558-90-6","Substance Name":"Amperozide","IUPAC Name":"4-[4,4-Bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide","Molecular Formula":"C23H29F2N3O","SMILES":"CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1","InChI":"InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)","InChIKey":"NNAIYOXJNVGUOM-UHFFFAOYSA-N","Average Mass":401.502,"Monoisotopic Mass":401.22787}
{"CAS":"2152-44-5","Substance Name":"Betamethasone valerate","IUPAC Name":"9-Fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl pentanoate","Molecular Formula":"C27H37FO6","SMILES":"CCCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO","InChI":"InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1","InChIKey":"SNHRLVCMMWUAJD-SUYDQAKGSA-N","Average Mass":476.585,"Monoisotopic Mass":476.25742}
{"CAS":"515-40-2","Substance Name":"Neophyl chloride","IUPAC Name":"(1-Chloro-2-methylpropan-2-yl)benzene","Molecular Formula":"C10H13Cl","SMILES":"CC(C)(CCl)C1=CC=CC=C1","InChI":"InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3","InChIKey":"DNXXUUPUQXSUFH-UHFFFAOYSA-N","Average Mass":168.66,"Monoisotopic Mass":168.07058}
{"CAS":"936727-05-8","Substance Name":"Lumacaftor","IUPAC Name":"3-(6-{[1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid","Molecular Formula":"C24H18F2N2O5","SMILES":"CC1=C(N=C(NC(=O)C2(CC2)C2=CC3=C(OC(F)(F)O3)C=C2)C=C1)C1=CC(=CC=C1)C(O)=O","InChI":"InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)","InChIKey":"UFSKUSARDNFIRC-UHFFFAOYSA-N","Average Mass":452.414,"Monoisotopic Mass":452.11838}
{"CAS":"127-69-5","Substance Name":"Sulfisoxazole","IUPAC Name":"4-Amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide","Molecular Formula":"C11H13N3O3S","SMILES":"CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C","InChI":"InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3","InChIKey":"NHUHCSRWZMLRLA-UHFFFAOYSA-N","Average Mass":267.3,"Monoisotopic Mass":267.06776}
{"CAS":"359-40-0","Substance Name":"Ethanedioyl difluoride","IUPAC Name":"Ethanedioyl difluoride","Molecular Formula":"C2F2O2","SMILES":"FC(=O)C(F)=O","InChI":"InChI=1S/C2F2O2/c3-1(5)2(4)6","InChIKey":"HXQOOYKLTKQCRR-UHFFFAOYSA-N","Average Mass":94.017,"Monoisotopic Mass":93.98664}
{"CAS":"824955-98-8","Substance Name":"JWH-120","IUPAC Name":"(4-Methylnaphthalen-1-yl)(1-propyl-1H-indol-3-yl)methanone","Molecular Formula":"C23H21NO","SMILES":"CCCN1C=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C23H21NO/c1-3-14-24-15-21(19-10-6-7-11-22(19)24)23(25)20-13-12-16(2)17-8-4-5-9-18(17)20/h4-13,15H,3,14H2,1-2H3","InChIKey":"DUBUGSKBMMXSOU-UHFFFAOYSA-N","Average Mass":327.427,"Monoisotopic Mass":327.16231}
{"CAS":"2517-04-6","Substance Name":"2-Azetidinecarboxylic acid","Molecular Formula":"C4H7NO2","SMILES":"OC(=O)C1CCN1","InChI":"InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)","InChIKey":"IADUEWIQBXOCDZ-UHFFFAOYSA-N","Average Mass":101.105,"Monoisotopic Mass":101.04768}
{"CAS":"851367-73-2","Substance Name":"5-Hydroxy-1,4,8-trioxo-2,3,4,4b,5,6,7,8,8a,9-decahydro-1H-fluorene-3,9-dicarboxylic acid","IUPAC Name":"5-Hydroxy-1,4,8-trioxo-2,3,4,4b,5,6,7,8,8a,9-decahydro-1H-fluorene-3,9-dicarboxylic acid","Molecular Formula":"C15H14O8","SMILES":"OC1CCC(=O)C2C1C1=C(C2C(O)=O)C(=O)CC(C(O)=O)C1=O","InChI":"InChI=1S/C15H14O8/c16-5-1-2-6(17)9-8(5)11-10(12(9)15(22)23)7(18)3-4(13(11)19)14(20)21/h4-5,8-9,12,16H,1-3H2,(H,20,21)(H,22,23)","InChIKey":"YYWFKGHAMZSTGL-UHFFFAOYSA-N","Average Mass":322.269,"Monoisotopic Mass":322.06887}
{"CAS":"1314-28-9","Substance Name":"Rhenium oxide (ReO3)","IUPAC Name":"Tris(oxido)rhenium","Molecular Formula":"O3Re","SMILES":"O=[Re](=O)=O","InChI":"InChI=1S/3O.Re","InChIKey":"YSZJKUDBYALHQE-UHFFFAOYSA-N","Average Mass":234.204,"Monoisotopic Mass":234.94049}
{"CAS":"638-02-8","Substance Name":"2,5-Dimethylthiophene","IUPAC Name":"2,5-Dimethylthiophene","Molecular Formula":"C6H8S","SMILES":"CC1=CC=C(C)S1","InChI":"InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3","InChIKey":"GWQOOADXMVQEFT-UHFFFAOYSA-N","Average Mass":112.19,"Monoisotopic Mass":112.03467}
{"CAS":"7554-90-7","Substance Name":"Oxalyldiaminopropionic acid","IUPAC Name":"3-(Oxaloamino)alanine","Molecular Formula":"C5H8N2O5","SMILES":"NC(CNC(=O)C(O)=O)C(O)=O","InChI":"InChI=1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)","InChIKey":"NEEQFPMRODQIKX-UHFFFAOYSA-N","Average Mass":176.128,"Monoisotopic Mass":176.04332}
{"CAS":"134-20-3","Substance Name":"Methyl 2-aminobenzoate","IUPAC Name":"Methyl 2-aminobenzoate","Molecular Formula":"C8H9NO2","SMILES":"COC(=O)C1=C(N)C=CC=C1","InChI":"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3","InChIKey":"VAMXMNNIEUEQDV-UHFFFAOYSA-N","Average Mass":151.165,"Monoisotopic Mass":151.06333}
{"CAS":"76-61-9","Substance Name":"Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-","IUPAC Name":"3,3-Bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-2,1lambda~6~-benzoxathiole-1,1(3H)-dione","Molecular Formula":"C27H30O5S","SMILES":"CC(C)C1=CC(=C(C)C=C1O)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC(C(C)C)=C(O)C=C1C","InChI":"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3","InChIKey":"PRZSXZWFJHEZBJ-UHFFFAOYSA-N","Average Mass":466.59,"Monoisotopic Mass":466.1814}
{"CAS":"878141-96-9","Substance Name":"E-52862","Molecular Formula":"C20H23N3O2","SMILES":"CC1=CC(OCCN2CCOCC2)=NN1C1=CC2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3","InChIKey":"DGPGXHRHNRYVDH-UHFFFAOYSA-N","Average Mass":337.423,"Monoisotopic Mass":337.17903}
{"CAS":"40487-42-1","Substance Name":"Pendimethalin","Molecular Formula":"C13H19N3O4","SMILES":"CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3","InChIKey":"CHIFOSRWCNZCFN-UHFFFAOYSA-N","Average Mass":281.312,"Monoisotopic Mass":281.13756}
{"CAS":"4109-96-0","Substance Name":"Dichlorosilane","IUPAC Name":"Dichlorosilane","Molecular Formula":"Cl2H2Si","SMILES":"Cl[SiH2]Cl","InChI":"InChI=1S/Cl2H2Si/c1-3-2/h3H2","InChIKey":"MROCJMGDEKINLD-UHFFFAOYSA-N","Average Mass":101,"Monoisotopic Mass":99.93028}
{"CAS":"307-35-7","Substance Name":"Perfluorooctanesulfonyl fluoride","IUPAC Name":"Heptadecafluorooctane-1-sulfonyl fluoride","Molecular Formula":"C8F18O2S","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O","InChI":"InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28","InChIKey":"BHFJBHMTEDLICO-UHFFFAOYSA-N","Average Mass":502.12,"Monoisotopic Mass":501.93316}
{"CAS":"35937-40-7","Substance Name":"4-Chloro-17alpha-methyl-androst-4-ene-3β,17β-diol","IUPAC Name":"4-Chloro-17alpha-methylandrost-4-ene-3beta,17beta-diol","Molecular Formula":"C20H31ClO2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Cl)[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C20H31ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,16,22-23H,4-11H2,1-3H3/t12-,13+,14+,16+,18-,19+,20+/m1/s1","InChIKey":"FWWFNYYTZPIJFZ-HADYEQCDSA-N","Average Mass":338.92,"Monoisotopic Mass":338.20126}
{"CAS":"10545-99-0","Substance Name":"Sulphur dichloride","Molecular Formula":"Cl2S","SMILES":"ClSCl","InChI":"InChI=1S/Cl2S/c1-3-2","InChIKey":"FWMUJAIKEJWSSY-UHFFFAOYSA-N","Average Mass":102.96,"Monoisotopic Mass":101.90978}
{"CAS":"13446-03-2","Substance Name":"Manganese bromide (MnBr2)","IUPAC Name":"Manganese(2+) dibromide","Molecular Formula":"Br2Mn","SMILES":"Br[Mn]Br","InChI":"InChI=1S/2BrH.Mn/h2*1H;/q;;+2/p-2","InChIKey":"RJYMRRJVDRJMJW-UHFFFAOYSA-L","Average Mass":214.746,"Monoisotopic Mass":212.77472}
{"CAS":"10544-50-0","Substance Name":"Octasulfur","IUPAC Name":"Octathiocane","Molecular Formula":"S8","SMILES":"S1SSSSSSS1","InChI":"InChI=1S/S8/c1-2-4-6-8-7-5-3-1","InChIKey":"JLQNHALFVCURHW-UHFFFAOYSA-N","Average Mass":256.48,"Monoisotopic Mass":255.77657}
{"CAS":"74191-85-8","Substance Name":"Doxazosin","IUPAC Name":"[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](2,3-dihydro-1,4-benzodioxin-2-yl)methanone","Molecular Formula":"C23H25N5O5","SMILES":"COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=C(O1)C=CC=C2","InChI":"InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)","InChIKey":"RUZYUOTYCVRMRZ-UHFFFAOYSA-N","Average Mass":451.483,"Monoisotopic Mass":451.18557}
{"CAS":"6244-91-3","Substance Name":"Isovaleryl-CoA","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} 3-methylbutanethioate (non-preferred name)","Molecular Formula":"C26H44N7O17P3S","SMILES":"CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1","InChIKey":"UYVZIWWBJMYRCD-ZMHDXICWSA-N","Average Mass":851.65,"Monoisotopic Mass":851.17273}
{"CAS":"56164-07-9","Substance Name":"[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate","Molecular Formula":"C23H40O4","SMILES":"CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)C[C@@H](O)COC(C)=O","InChI":"InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-/t23-/m1/s1","InChIKey":"IBDVBNUJEGRVQN-RHNLGMIQSA-N","Average Mass":380.569,"Monoisotopic Mass":380.29266}
{"CAS":"152711-55-2","Substance Name":"3-Azidocoumarin","IUPAC Name":"3-Azido-2H-1-benzopyran-2-one","Molecular Formula":"C9H5N3O2","SMILES":"[N-]=[N+]=NC1=CC2=CC=CC=C2OC1=O","InChI":"InChI=1S/C9H5N3O2/c10-12-11-7-5-6-3-1-2-4-8(6)14-9(7)13/h1-5H","InChIKey":"CYWSDGUZWKUALI-UHFFFAOYSA-N","Average Mass":187.158,"Monoisotopic Mass":187.03818}
{"CAS":"15457-88-2","Substance Name":"Uranium(IV) hydride","Molecular Formula":"H4U","SMILES":"[H-].[H-].[H-].[H-].[U+4]","InChI":"InChI=1S/U.4H/q+4;4*-1","InChIKey":"BWQSNMHQVCNXMP-UHFFFAOYSA-N","Average Mass":242.061,"Monoisotopic Mass":242.08209}
{"CAS":"5996-00-9","Substance Name":"β-Gentiobiose","IUPAC Name":"6-O-beta-D-Glucopyranosyl-beta-D-glucopyranose","Molecular Formula":"C12H22O11","SMILES":"OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1","InChIKey":"DLRVVLDZNNYCBX-LIZSDCNHSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"736994-63-1","Substance Name":"Cyantraniliprole","IUPAC Name":"3-Bromo-1-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide","Molecular Formula":"C19H14BrClN6O2","SMILES":"CNC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(=C1)C#N","InChI":"InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)","InChIKey":"DVBUIBGJRQBEDP-UHFFFAOYSA-N","Average Mass":473.72,"Monoisotopic Mass":472.00501}
{"CAS":"4437-85-8","Substance Name":"4-Ethyl-1,3-dioxolan-2-one","IUPAC Name":"4-Ethyl-1,3-dioxolan-2-one","Molecular Formula":"C5H8O3","SMILES":"CCC1COC(=O)O1","InChI":"InChI=1/C5H8O3/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3","InChIKey":"ZZXUZKXVROWEIF-UHFFFAOYSA-N","Average Mass":116.116,"Monoisotopic Mass":116.04734}
{"CAS":"109-06-8","Substance Name":"2-Methylpyridine","IUPAC Name":"2-Methylpyridine","Molecular Formula":"C6H7N","SMILES":"CC1=NC=CC=C1","InChI":"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChIKey":"BSKHPKMHTQYZBB-UHFFFAOYSA-N","Average Mass":93.129,"Monoisotopic Mass":93.05785}
{"CAS":"81403-80-7","Substance Name":"Alfuzosin","IUPAC Name":"N-{3-[(4-Amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboxamide","Molecular Formula":"C19H27N5O4","SMILES":"COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N(C)CCCNC(=O)C1CCCO1","InChI":"InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)","InChIKey":"WNMJYKCGWZFFKR-UHFFFAOYSA-N","Average Mass":389.456,"Monoisotopic Mass":389.2063}
{"CAS":"7313-98-6","Substance Name":"3-O-alpha-D-Galactopyranosyl-D-galactopyranose","Molecular Formula":"C12H22O11","SMILES":"OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11?,12-/m1/s1","InChIKey":"QIGJYVCQYDKYDW-SDOYDPJRSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"81801-12-9","Substance Name":"Xamoterol","IUPAC Name":"N-(2-{[2-Hydroxy-3-(4-hydroxyphenoxy)propyl]amino}ethyl)morpholine-4-carboxamide","Molecular Formula":"C16H25N3O5","SMILES":"OC(CNCCNC(=O)N1CCOCC1)COC1=CC=C(O)C=C1","InChI":"InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)","InChIKey":"DXPOSRCHIDYWHW-UHFFFAOYSA-N","Average Mass":339.392,"Monoisotopic Mass":339.17942}
{"CAS":"23674-86-4","Substance Name":"Difluprednate","IUPAC Name":"21-(Acetyloxy)-6alpha,9-difluoro-11beta-hydroxy-3,20-dioxopregna-1,4-dien-17-yl butanoate","Molecular Formula":"C27H34F2O7","SMILES":"[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1","InChIKey":"WYQPLTPSGFELIB-JTQPXKBDSA-N","Average Mass":508.559,"Monoisotopic Mass":508.22726}
{"CAS":"814-90-4","Substance Name":"Chromium(II) oxalate","IUPAC Name":"Chromium(2+) ethanedioate","Molecular Formula":"C2CrO4","SMILES":"[Cr++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Cr/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"XVHFYNOGAFYRJV-UHFFFAOYSA-L","Average Mass":140.014,"Monoisotopic Mass":139.92016}
{"CAS":"171596-29-5","Substance Name":"Tadalafil","IUPAC Name":"(6R,12aR)-6-(2H-1,3-Benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione","Molecular Formula":"C22H19N3O4","SMILES":"CN1CC(=O)N2[C@H](CC3=C(NC4=C3C=CC=C4)[C@H]2C2=CC=C3OCOC3=C2)C1=O","InChI":"InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1","InChIKey":"WOXKDUGGOYFFRN-IIBYNOLFSA-N","Average Mass":389.411,"Monoisotopic Mass":389.13756}
{"CAS":"13018-54-7","Substance Name":"5-Formamidoimidazole-4-carboxamide ribotide","IUPAC Name":"5-Formamido-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide","Molecular Formula":"C10H15N4O9P","SMILES":"NC(=O)C1=C(NC=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1","InChIKey":"ABCOOORLYAOBOZ-KQYNXXCUSA-N","Average Mass":366.223,"Monoisotopic Mass":366.05766}
{"CAS":"46817-91-8","Substance Name":"Viloxazine","IUPAC Name":"2-[(2-Ethoxyphenoxy)methyl]morpholine","Molecular Formula":"C13H19NO3","SMILES":"CCOC1=C(OCC2CNCCO2)C=CC=C1","InChI":"InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3","InChIKey":"YWPHCCPCQOJSGZ-UHFFFAOYSA-N","Average Mass":237.299,"Monoisotopic Mass":237.13649}
{"CAS":"1452849-94-3","Substance Name":"Anthracimycin","Molecular Formula":"C25H32O4","SMILES":"C[C@H]1OC(=O)[C@H](C)C(=O)CC(=O)[C@@H]2[C@H]3CC=C(C)C[C@@H]3C=C[C@@H]2[C@@H](C)\\C=C/C=C/1","InChI":"InChI=1/C25H32O4/c1-15-9-11-21-19(13-15)10-12-20-16(2)7-5-6-8-17(3)29-25(28)18(4)22(26)14-23(27)24(20)21/h5-10,12,16-21,24H,11,13-14H2,1-4H3/b7-5-,8-6+/t16-,17+,18+,19-,20+,21-,24-/s2","InChIKey":"TZIDIOLEURZBBM-BRPHVJPANA-N","Average Mass":396.527,"Monoisotopic Mass":396.23006}
{"CAS":"91682-96-1","Substance Name":"Stigmatellin","IUPAC Name":"2-[(7E,9E,11Z)-4,6-Dimethoxy-3,5,11-trimethyltrideca-7,9,11-trien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl-4H-1-benzopyran-4-one","Molecular Formula":"C30H42O7","SMILES":"COC(\\C=C\\C=C\\C(\\C)=C/C)C(C)C(OC)C(C)CCC1=C(C)C(=O)C2=C(O1)C(O)=C(OC)C=C2OC","InChI":"InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10-","InChIKey":"UZHDGDDPOPDJGM-XSEAFXJRSA-N","Average Mass":514.659,"Monoisotopic Mass":514.29305}
{"CAS":"104855-20-1","Substance Name":"Pseudopterosin A","Molecular Formula":"C25H36O6","SMILES":"[H][C@]12CC[C@H](C)C3=C1C([C@H](C[C@@H]2C)C=C(C)C)=C(C)C(O)=C3O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C25H36O6/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16)19(15)14(5)21(27)24(18)31-25-23(29)22(28)17(26)10-30-25/h8,12-13,15-17,22-23,25-29H,6-7,9-10H2,1-5H3/t12-,13-,15-,16+,17+,22-,23+,25-/m0/s1","InChIKey":"DBGVVIGAVAIWRU-GYGPFBJXSA-N","Average Mass":432.557,"Monoisotopic Mass":432.25119}
{"CAS":"15669-07-5","Substance Name":"Ferro-actinolite"}
{"CAS":"120-29-6","Substance Name":"Tropine","IUPAC Name":"(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol","Molecular Formula":"C8H15NO","SMILES":"CN1[C@H]2CC[C@@H]1C[C@H](O)C2","InChI":"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+","InChIKey":"CYHOMWAPJJPNMW-JIGDXULJSA-N","Average Mass":141.214,"Monoisotopic Mass":141.11536}
{"CAS":"637-03-6","Substance Name":"Phenylarsine oxide","IUPAC Name":"Phenylarsanone","Molecular Formula":"C6H5AsO","SMILES":"O=[As]C1=CC=CC=C1","InChI":"InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H","InChIKey":"BQVCCPGCDUSGOE-UHFFFAOYSA-N","Average Mass":168.027,"Monoisotopic Mass":167.95564}
{"CAS":"99-62-7","Substance Name":"1,3-Diisopropylbenzene","IUPAC Name":"1,3-Di(propan-2-yl)benzene","Molecular Formula":"C12H18","SMILES":"CC(C)C1=CC(=CC=C1)C(C)C","InChI":"InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3","InChIKey":"UNEATYXSUBPPKP-UHFFFAOYSA-N","Average Mass":162.276,"Monoisotopic Mass":162.14085}
{"CAS":"533-67-5","Substance Name":"(3S,4R)-3,4,5-Trihydroxypentanal","IUPAC Name":"2-Deoxy-D-erythro-pentose","Molecular Formula":"C5H10O4","SMILES":"OC[C@@H](O)[C@@H](O)CC=O","InChI":"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1","InChIKey":"ASJSAQIRZKANQN-CRCLSJGQSA-N","Average Mass":134.131,"Monoisotopic Mass":134.05791}
{"CAS":"13495-09-5","Substance Name":"Piminodine","IUPAC Name":"Ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C23H30N2O2","SMILES":"CCOC(=O)C1(CCN(CCCNC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3","InChIKey":"PXXKIYPSXYFATG-UHFFFAOYSA-N","Average Mass":366.505,"Monoisotopic Mass":366.23073}
{"CAS":"511-64-8","Substance Name":"9,19-Cyclolanostane","IUPAC Name":"9beta-9,19-Cyclolanostane","Molecular Formula":"C30H52","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CCCC4(C)C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1","InChIKey":"BSLYZLYLUUIFGZ-JRUDBKCSSA-N","Average Mass":412.746,"Monoisotopic Mass":412.4069}
{"CAS":"300347-11-9","Substance Name":"AH-1058","IUPAC Name":"4-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-1-[(2E)-3-(3-methoxy-2-nitrophenyl)prop-2-en-1-yl]piperidine","Molecular Formula":"C30H28N2O3","SMILES":"COC1=CC=CC(\\C=C\\CN2CCC(CC2)=C2C3=CC=CC=C3C=CC3=C2C=CC=C3)=C1N(=O)=O","InChI":"InChI=1S/C30H28N2O3/c1-35-28-14-6-10-25(30(28)32(33)34)11-7-19-31-20-17-24(18-21-31)29-26-12-4-2-8-22(26)15-16-23-9-3-5-13-27(23)29/h2-16H,17-21H2,1H3/b11-7+","InChIKey":"HLPYTHVNPSSCNQ-YRNVUSSQSA-N","Average Mass":464.565,"Monoisotopic Mass":464.20999}
{"CAS":"4698-08-2","Substance Name":"trans-Geranic acid","IUPAC Name":"(2E)-3,7-Dimethylocta-2,6-dienoic acid","Molecular Formula":"C10H16O2","SMILES":"CC(C)=CCC\\C(C)=C\\C(O)=O","InChI":"InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+","InChIKey":"ZHYZQXUYZJNEHD-VQHVLOKHSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"4390-04-9","Substance Name":"2,2,4,4,6,8,8-Heptamethylnonane","IUPAC Name":"2,2,4,4,6,8,8-Heptamethylnonane","Molecular Formula":"C16H34","SMILES":"CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C","InChI":"InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3","InChIKey":"VCLJODPNBNEBKW-UHFFFAOYSA-N","Average Mass":226.448,"Monoisotopic Mass":226.26605}
{"CAS":"542-90-5","Substance Name":"Ethyl thiocyanate","IUPAC Name":"Ethyl thiocyanate","Molecular Formula":"C3H5NS","SMILES":"CCSC#N","InChI":"InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3","InChIKey":"WFCLYEAZTHWNEH-UHFFFAOYSA-N","Average Mass":87.14,"Monoisotopic Mass":87.01427}
{"CAS":"33419-68-0","Substance Name":"Safrazine","IUPAC Name":"[4-(2H-1,3-Benzodioxol-5-yl)butan-2-yl]hydrazine","Molecular Formula":"C11H16N2O2","SMILES":"CC(CCC1=CC2=C(OCO2)C=C1)NN","InChI":"InChI=1S/C11H16N2O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7,12H2,1H3","InChIKey":"IBWPUTAKVGZXRB-UHFFFAOYSA-N","Average Mass":208.261,"Monoisotopic Mass":208.12118}
{"CAS":"996-31-6","Substance Name":"Potassium DL-lactate","IUPAC Name":"Potassium 2-hydroxypropanoate","Molecular Formula":"C3H5KO3","SMILES":"[K+].CC(O)C([O-])=O","InChI":"InChI=1/C3H6O3.K/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1","InChIKey":"PHZLMBHDXVLRIX-UHFFFAOYSA-M","Average Mass":128.168,"Monoisotopic Mass":127.98758}
{"CAS":"172986-25-3","Substance Name":"Cinazepam","Molecular Formula":"C19H14BrClN2O5","SMILES":"OC(=O)CCC(=O)OC1N=C(C2=C(Cl)C=CC=C2)C2=C(NC1=O)C=CC(Br)=C2","InChI":"InChI=1/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)","InChIKey":"NQTRBZXDWMDXAQ-UHFFFAOYNA-N","Average Mass":465.68,"Monoisotopic Mass":463.97746}
{"CAS":"99614-02-5","Substance Name":"Ondansetron","IUPAC Name":"9-Methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one","Molecular Formula":"C18H19N3O","SMILES":"CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2","InChI":"InChI=1/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3","InChIKey":"FELGMEQIXOGIFQ-UHFFFAOYSA-N","Average Mass":293.37,"Monoisotopic Mass":293.15281}
{"CAS":"38966-29-9","Substance Name":"Calcium 5'-O-phosphonatoinosine","IUPAC Name":"Calcium 5'-O-phosphonatoinosine","Molecular Formula":"C10H11CaN4O8P","SMILES":"[Ca++].O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=O","InChI":"InChI=1S/C10H13N4O8P.Ca/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1","InChIKey":"ZLHWLLPKQPKYJD-MCDZGGTQSA-L","Average Mass":386.27,"Monoisotopic Mass":385.99404}
{"CAS":"763-10-0","Substance Name":"Geranyl diphosphate","IUPAC Name":"(2E)-3,7-Dimethylocta-2,6-dien-1-yl trihydrogen diphosphate","Molecular Formula":"C10H20O7P2","SMILES":"CC(C)=CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O","InChI":"InChI=1/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+","InChIKey":"GVVPGTZRZFNKDS-JXMROGBWSA-N","Average Mass":314.211,"Monoisotopic Mass":314.06843}
{"CAS":"87958-67-6","Substance Name":"CGP 52608","Molecular Formula":"C8H12N4OS2","SMILES":"CNC(=S)NN=C1SCC(=O)N1CC=C","InChI":"InChI=1S/C8H12N4OS2/c1-3-4-12-6(13)5-15-8(12)11-10-7(14)9-2/h3H,1,4-5H2,2H3,(H2,9,10,14)","InChIKey":"DDYJDIHOSRTMSE-UHFFFAOYSA-N","Average Mass":244.33,"Monoisotopic Mass":244.04525}
{"CAS":"67774-74-7","Substance Name":"Benzene, C10-13-alkyl derivs."}
{"CAS":"4023-53-4","Substance Name":"3,3′,3′′-Phosphinetriyltripropanenitrile","IUPAC Name":"3,3',3''-Phosphanetriyltripropanenitrile","Molecular Formula":"C9H12N3P","SMILES":"N#CCCP(CCC#N)CCC#N","InChI":"InChI=1S/C9H12N3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2","InChIKey":"CHZAMJVESILJGH-UHFFFAOYSA-N","Average Mass":193.19,"Monoisotopic Mass":193.07688}
{"CAS":"566170-04-5","Substance Name":"Pittsburgh Compound B","IUPAC Name":"2-{4-[(~11~C)Methylamino]phenyl}-1,3-benzothiazol-6-ol","Molecular Formula":"C13[11C]H12N2OS","SMILES":"[11CH3]NC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2","InChI":"InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1","InChIKey":"ZQAQXZBSGZUUNL-BJUDXGSMSA-N","Average Mass":255.32,"Monoisotopic Mass":255.07847}
{"CAS":"531-53-3","Substance Name":"3-Amino-7-dimethylaminophenothiazin-5-ium chloride","IUPAC Name":"3-Amino-7-(dimethylamino)phenothiazin-5-ium chloride","Molecular Formula":"C14H14ClN3S","SMILES":"[Cl-].CN(C)C1=CC2=C(C=C1)N=C1C=CC(N)=CC1=[S+]2","InChI":"InChI=1S/C14H14N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8H,15H2,1-2H3;1H/q+1;/p-1","InChIKey":"PGWTYMLATMNCCZ-UHFFFAOYSA-M","Average Mass":291.8,"Monoisotopic Mass":291.0597}
{"CAS":"127-33-3","Substance Name":"Demeclocycline","IUPAC Name":"(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C21H21ClN2O8","SMILES":"CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)C4=C(C(O)=CC=C4Cl)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O","InChI":"InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1","InChIKey":"FMTDIUIBLCQGJB-SEYHBJAFSA-N","Average Mass":464.86,"Monoisotopic Mass":464.09864}
{"CAS":"17685-52-8","Substance Name":"Iron carbonyl (Fe3(CO)12)","Molecular Formula":"C12H10Fe3O12","SMILES":"[Fe].[Fe++].[Fe++].[C--]=O.[C--]=O.C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O]","InChI":"InChI=1S/10CHO.2CO.3Fe/c12*1-2;;;/h10*1H;;;;;/q;;;;;;;;;;2*-2;;2*+2","InChIKey":"WEPKKHKYEMTTBV-UHFFFAOYSA-N","Average Mass":513.735,"Monoisotopic Mass":513.82203}
{"CAS":"356068-94-5","Substance Name":"Toceranib","IUPAC Name":"5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide","Molecular Formula":"C22H25FN4O2","SMILES":"CC1=C(C(=O)NCCN2CCCC2)C(C)=C(N1)\\C=C1/C(=O)NC2=C1C=C(F)C=C2","InChI":"InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-","InChIKey":"SRSGVKWWVXWSJT-ATVHPVEESA-N","Average Mass":396.466,"Monoisotopic Mass":396.19615}
{"CAS":"21150-21-0","Substance Name":"Amanin","IUPAC Name":"(2R,6S,9S,18S,21S,23aS,29S)-29-[(2S)-Butan-2-yl]-6-(carboxymethyl)-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2-hydroxy-5,8,20,23,24,27,30,33-octaoxo-1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecah\nydro-9,18-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indol-11-ium-11-olate","Molecular Formula":"C39H53N9O14S","SMILES":"[H][C@]1(NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=C3C=CC=C4)[S+]([O-])C[C@@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@]([H])([C@@H](C)[C@@H](O)CO)C(=O)N2)[C@@H](C)CC","InChI":"InChI=1S/C39H53N9O14S/c1-4-17(2)31-36(59)41-12-28(52)42-25-16-63(62)38-21(20-7-5-6-8-22(20)45-38)10-23(33(56)40-13-29(53)46-31)43-37(60)32(18(3)27(51)15-49)47-35(58)26-9-19(50)14-48(26)39(61)24(11-30(54)55)44-34(25)57/h5-8,17-19,23-27,31-32,45,49-51H,4,9-16H2,1-3H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)/t17-,18-,19+,23-,24-,25+,26-,27-,31-,32-,63?/m0/s1","InChIKey":"QCZXQEYEVLCQHL-OEPUBGLGSA-N","Average Mass":903.96,"Monoisotopic Mass":903.34327}
{"CAS":"157250-90-3","Substance Name":"Ethyl phosphinidene","Molecular Formula":"C2H5P","InChI":"InChI=1S/C2H5P/c1-2-3/h2H2,1H3","InChIKey":"MQWSHBCKOSWEFJ-UHFFFAOYSA-N","Average Mass":60.036,"Monoisotopic Mass":60.01289}
{"CAS":"13450-92-5","Substance Name":"Germane, tetrabromo-","IUPAC Name":"Tetrabromogermane","Molecular Formula":"Br4Ge","SMILES":"Br[Ge](Br)(Br)Br","InChI":"InChI=1S/Br4Ge/c1-5(2,3)4","InChIKey":"VJHDVMPJLLGYBL-UHFFFAOYSA-N","Average Mass":392.246,"Monoisotopic Mass":389.59453}
{"CAS":"150-69-6","Substance Name":"Dulcin","IUPAC Name":"N-(4-Ethoxyphenyl)urea","Molecular Formula":"C9H12N2O2","SMILES":"CCOC1=CC=C(NC(N)=O)C=C1","InChI":"InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)","InChIKey":"GGLIEWRLXDLBBF-UHFFFAOYSA-N","Average Mass":180.207,"Monoisotopic Mass":180.08988}
{"CAS":"75-29-6","Substance Name":"2-Chloropropane","IUPAC Name":"2-Chloropropane","Molecular Formula":"C3H7Cl","SMILES":"CC(C)Cl","InChI":"InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3","InChIKey":"ULYZAYCEDJDHCC-UHFFFAOYSA-N","Average Mass":78.54,"Monoisotopic Mass":78.02363}
{"CAS":"207740-28-1","Substance Name":"UNII-H190WE556H","IUPAC Name":"2-[4-(Butylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine","Molecular Formula":"C14H23NO2S","SMILES":"CCCCSC1=C(OC)C=C(CCN)C(OC)=C1","InChI":"InChI=1S/C14H23NO2S/c1-4-5-8-18-14-10-12(16-2)11(6-7-15)9-13(14)17-3/h9-10H,4-8,15H2,1-3H3","InChIKey":"LGUVDOBGXUFUAJ-UHFFFAOYSA-N","Average Mass":269.4,"Monoisotopic Mass":269.14495}
{"CAS":"469-61-4","Substance Name":"(-)-alpha-Cedrene","IUPAC Name":"Cedr-8-ene","Molecular Formula":"C15H24","SMILES":"[H][C@@]12CC[C@@H](C)[C@]11C[C@@H](C(C)=CC1)C2(C)C","InChI":"InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1","InChIKey":"IRAQOCYXUMOFCW-OSFYFWSMSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"1539314-06-1","Substance Name":"1-[(1R)-1-Methyl-2-(methylsulfonyl)ethyl]-4-(trifluoromethyl)-1H-indole-5-carbonitrile","Molecular Formula":"C14H13F3N2O2S","SMILES":"C[C@H](CS(C)(=O)=O)N1C=CC2=C1C=CC(C#N)=C2C(F)(F)F","InChI":"InChI=1S/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3/t9-/m1/s1","InChIKey":"SKDVMPZQJMZEAC-SECBINFHSA-N","Average Mass":330.33,"Monoisotopic Mass":330.06498}
{"CAS":"142-84-7","Substance Name":"Dipropylamine","IUPAC Name":"N-Propylpropan-1-amine","Molecular Formula":"C6H15N","SMILES":"CCCNCCC","InChI":"InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3","InChIKey":"WEHWNAOGRSTTBQ-UHFFFAOYSA-N","Average Mass":101.193,"Monoisotopic Mass":101.12045}
{"CAS":"NOCAS_1046240","Substance Name":"Phenyltropane"}
{"CAS":"73-24-5","Substance Name":"Adenine","IUPAC Name":"9H-Purin-6-amine","Molecular Formula":"C5H5N5","SMILES":"NC1=NC=NC2=C1N=CN2","InChI":"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","InChIKey":"GFFGJBXGBJISGV-UHFFFAOYSA-N","Average Mass":135.13,"Monoisotopic Mass":135.0545}
{"CAS":"486-64-6","Substance Name":"3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one","IUPAC Name":"(3S)-3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one","Molecular Formula":"C11H10N2O2","SMILES":"[H][C@]1(O)CCN2C1=NC1=CC=CC=C1C2=O","InChI":"InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1","InChIKey":"SDIVYZXRQHWCKF-VIFPVBQESA-N","Average Mass":202.213,"Monoisotopic Mass":202.07423}
{"CAS":"109-21-7","Substance Name":"Butyric acid n-butyl ester","IUPAC Name":"Butyl butanoate","Molecular Formula":"C8H16O2","SMILES":"CCCCOC(=O)CCC","InChI":"InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3","InChIKey":"XUPYJHCZDLZNFP-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"17035-90-4","Substance Name":"L-Monomethylarginine","IUPAC Name":"N~5~-(N-Methylcarbamimidoyl)-L-ornithine","Molecular Formula":"C7H16N4O2","SMILES":"CNC(=N)NCCC[C@H](N)C(O)=O","InChI":"InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1","InChIKey":"NTNWOCRCBQPEKQ-YFKPBYRVSA-N","Average Mass":188.231,"Monoisotopic Mass":188.12733}
{"CAS":"93-14-1","Substance Name":"Guaifenesin","IUPAC Name":"3-(2-Methoxyphenoxy)propane-1,2-diol","Molecular Formula":"C10H14O4","SMILES":"COC1=CC=CC=C1OCC(O)CO","InChI":"InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3","InChIKey":"HSRJKNPTNIJEKV-UHFFFAOYSA-N","Average Mass":198.218,"Monoisotopic Mass":198.08921}
{"CAS":"308069-56-9","Substance Name":"Aramid fibers"}
{"CAS":"470-55-3","Substance Name":"Stachyose","IUPAC Name":"beta-D-Fructofuranosyl alpha-D-glucopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranoside","Molecular Formula":"C24H42O21","SMILES":"[H][C@]1(O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1","InChIKey":"UQZIYBXSHAGNOE-SWXGLOGKSA-N","Average Mass":666.579,"Monoisotopic Mass":666.22186}
{"CAS":"7440-69-9","Substance Name":"Bismuth","IUPAC Name":"Bismuth","Molecular Formula":"Bi","SMILES":"[Bi]","InChI":"InChI=1S/Bi.3H","InChIKey":"BPBOBPIKWGUSQG-UHFFFAOYSA-N","Average Mass":208.9804,"Monoisotopic Mass":208.9804}
{"CAS":"467-63-0","Substance Name":"C.I.Solvent Violet 9","IUPAC Name":"Tris[4-(dimethylamino)phenyl]methanol","Molecular Formula":"C25H31N3O","SMILES":"CN(C)C1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3","InChIKey":"QFVDKARCPMTZCS-UHFFFAOYSA-N","Average Mass":389.543,"Monoisotopic Mass":389.24671}
{"CAS":"198283-73-7","Substance Name":"Tebanicline","IUPAC Name":"5-{[(2R)-Azetidin-2-yl]methoxy}-2-chloropyridine","Molecular Formula":"C9H11ClN2O","SMILES":"ClC1=NC=C(OC[C@H]2CCN2)C=C1","InChI":"InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1","InChIKey":"MKTAGSRKQIGEBH-SSDOTTSWSA-N","Average Mass":198.65,"Monoisotopic Mass":198.05599}
{"CAS":"492-39-7","Substance Name":"Benzenemethanol, .alpha.-[(1S)-1-aminoethyl]-, (.alpha.S)-","IUPAC Name":"(1S,2S)-2-Amino-1-phenylpropan-1-ol","Molecular Formula":"C9H13NO","SMILES":"C[C@H](N)[C@@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1","InChIKey":"DLNKOYKMWOXYQA-IONNQARKSA-N","Average Mass":151.209,"Monoisotopic Mass":151.09971}
{"CAS":"20069-09-4","Substance Name":"1-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinone","Molecular Formula":"C17H19NO5","SMILES":"COC1=CC(\\C=C\\C(=O)N2CCC=CC2=O)=CC(OC)=C1OC","InChI":"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+","InChIKey":"VABYUUZNAVQNPG-BQYQJAHWSA-N","Average Mass":317.341,"Monoisotopic Mass":317.12632}
{"CAS":"129-68-0","Substance Name":"Acedianthrone","IUPAC Name":"Aceanthryleno[2,1-a]aceanthrylene-5,13-dione","Molecular Formula":"C30H14O2","SMILES":"O=C1C2=CC=CC3=C4C(=C5C=CC=C6C5=C4C4=CC=CC=C4C6=O)C(=C23)C2=CC=CC=C12","InChI":"InChI=1S/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H","InChIKey":"NUNPDAMQSBMCIG-UHFFFAOYSA-N","Average Mass":406.44,"Monoisotopic Mass":406.09938}
{"CAS":"7772-99-8","Substance Name":"Stannous chloride","Molecular Formula":"Cl2Sn","SMILES":"[Cl-].[Cl-].[Sn++]","InChI":"InChI=1S/2ClH.Sn/h2*1H;/q;;+2/p-2","InChIKey":"AXZWODMDQAVCJE-UHFFFAOYSA-L","Average Mass":189.61,"Monoisotopic Mass":189.83991}
{"CAS":"569-65-3","Substance Name":"Meclizine","IUPAC Name":"1-[(4-Chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine","Molecular Formula":"C25H27ClN2","SMILES":"CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1","InChI":"InChI=1/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3","InChIKey":"OCJYIGYOJCODJL-UHFFFAOYSA-N","Average Mass":390.96,"Monoisotopic Mass":390.18628}
{"CAS":"617-86-7","Substance Name":"Silane, triethyl-","IUPAC Name":"Triethylsilane","Molecular Formula":"C6H16Si","SMILES":"CC[SiH](CC)CC","InChI":"InChI=1S/C6H16Si/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3","InChIKey":"AQRLNPVMDITEJU-UHFFFAOYSA-N","Average Mass":116.279,"Monoisotopic Mass":116.10213}
{"CAS":"111-96-6","Substance Name":"Diethylene glycol dimethyl ether","IUPAC Name":"1-Methoxy-2-(2-methoxyethoxy)ethane","Molecular Formula":"C6H14O3","SMILES":"COCCOCCOC","InChI":"InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3","InChIKey":"SBZXBUIDTXKZTM-UHFFFAOYSA-N","Average Mass":134.175,"Monoisotopic Mass":134.09429}
{"CAS":"96946-42-8","Substance Name":"Cisatracurium besylate","IUPAC Name":"(1R,2R,1'R,2'R)-2,2'-{Pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium} bisbenzenesulfonate","Molecular Formula":"C65H82N2O18S2","SMILES":"[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1","InChI":"InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1","InChIKey":"XXZSQOVSEBAPGS-DONVQRBFSA-L","Average Mass":1243.49,"Monoisotopic Mass":1242.50041}
{"CAS":"169105-89-9","Substance Name":"Afegostat","IUPAC Name":"(3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol","Molecular Formula":"C6H13NO3","SMILES":"OC[C@H]1CNC[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1","InChIKey":"QPYJXFZUIJOGNX-HSUXUTPPSA-N","Average Mass":147.174,"Monoisotopic Mass":147.08954}
{"CAS":"116853-25-9","Substance Name":"Cefluprenam","Molecular Formula":"C20H25FN8O6S2","SMILES":"[H][C@]12SCC(\\C=C\\C[N+](C)(CC)CC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCF)\\C1=NSC(N)=N1)C([O-])=O","InChI":"InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/b5-4+,26-12-/t13-,18-,29?/m1/s1","InChIKey":"XAKKNLNAJBNLPC-MAYKBZFQSA-N","Average Mass":556.59,"Monoisotopic Mass":556.13225}
{"CAS":"7723-14-0","Substance Name":"Phosphorus","IUPAC Name":"Phosphorus","Molecular Formula":"P","SMILES":"[P]","InChI":"InChI=1S/P","InChIKey":"OAICVXFJPJFONN-UHFFFAOYSA-N","Average Mass":30.97376,"Monoisotopic Mass":30.97376}
{"CAS":"81-67-4","Substance Name":"Pukateine","IUPAC Name":"(7aR)-7-Methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-12-ol","Molecular Formula":"C18H17NO3","SMILES":"CN1CCC2=CC3=C(OCO3)C3=C2[C@H]1CC1=C3C(O)=CC=C1","InChI":"InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/t12-/m1/s1","InChIKey":"IKMXUUHNYQWZBC-GFCCVEGCSA-N","Average Mass":295.338,"Monoisotopic Mass":295.12084}
{"CAS":"508-44-1","Substance Name":"Anemonin","IUPAC Name":"(5S,6S)-1,7-Dioxadispiro[4.0.4~6~.2~5~]dodeca-3,9-diene-2,8-dione","Molecular Formula":"C10H8O4","SMILES":"O=C1O[C@@]2(CC[C@@]22OC(=O)C=C2)C=C1","InChI":"InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2/t9-,10-/m1/s1","InChIKey":"JLUQTCXCAFSSLD-NXEZZACHSA-N","Average Mass":192.17,"Monoisotopic Mass":192.04226}
{"CAS":"172927-65-0","Substance Name":"Ethyl [(1-{N-[4-(N'-hydroxycarbamimidoyl)benzoyl]alanyl}piperidin-4-yl)oxy]acetate","IUPAC Name":"Ethyl [(1-{N-[4-(N'-hydroxycarbamimidoyl)benzoyl]-L-alanyl}piperidin-4-yl)oxy]acetate","Molecular Formula":"C20H28N4O6","SMILES":"[H][C@@](C)(NC(=O)C1=CC=C(C=C1)C(N)=NO)C(=O)N1CCC(CC1)OCC(=O)OCC","InChI":"InChI=1S/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/t13-/m0/s1","InChIKey":"WBNUCLPUOSXSNJ-ZDUSSCGKSA-N","Average Mass":420.466,"Monoisotopic Mass":420.20089}
{"CAS":"75-21-8","Substance Name":"Ethylene oxide","IUPAC Name":"Oxirane","Molecular Formula":"C2H4O","SMILES":"C1CO1","InChI":"InChI=1S/C2H4O/c1-2-3-1/h1-2H2","InChIKey":"IAYPIBMASNFSPL-UHFFFAOYSA-N","Average Mass":44.053,"Monoisotopic Mass":44.02622}
{"CAS":"9007-83-4","Substance Name":"gamma-Globulins"}
{"CAS":"37577-07-4","Substance Name":"(-)-Norpseudoephedrine","Molecular Formula":"C9H13NO","SMILES":"C[C@@H](N)[C@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1","InChIKey":"DLNKOYKMWOXYQA-APPZFPTMSA-N","Average Mass":151.209,"Monoisotopic Mass":151.09971}
{"CAS":"917896-43-6","Substance Name":"N-[(1R,2R,4S)-Bicyclo[2.2.1]hept-2-yl]-2-methyl-5-[4-(trifluoromethyl)phenyl]-4-pyrimidinamine","Molecular Formula":"C19H20F3N3","SMILES":"[H][C@]12CC[C@]([H])(C1)[C@@H](C2)NC1=NC(C)=NC=C1C1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C19H20F3N3/c1-11-23-10-16(13-4-6-15(7-5-13)19(20,21)22)18(24-11)25-17-9-12-2-3-14(17)8-12/h4-7,10,12,14,17H,2-3,8-9H2,1H3,(H,23,24,25)/t12-,14+,17+/m0/s1","InChIKey":"ADHZHPOKTRHZGT-DXCKQFNASA-N","Average Mass":347.385,"Monoisotopic Mass":347.16093}
{"CAS":"77-09-8","Substance Name":"Phenolphthalein","IUPAC Name":"3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one","Molecular Formula":"C20H14O4","SMILES":"OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1","InChI":"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H","InChIKey":"KJFMBFZCATUALV-UHFFFAOYSA-N","Average Mass":318.328,"Monoisotopic Mass":318.08921}
{"CAS":"97519-39-6","Substance Name":"Ceftibuten","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C15H14N4O6S2","SMILES":"NC1=NC(=CS1)C(=C\\CC(O)=O)\\C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1","InChIKey":"UNJFKXSSGBWRBZ-BJCIPQKHSA-N","Average Mass":410.42,"Monoisotopic Mass":410.03548}
{"CAS":"9007-28-7","Substance Name":"Chondroitin sulfate"}
{"CAS":"10034-93-2","Substance Name":"Hydrazine sulfate","IUPAC Name":"Sulfuric acid--hydrazine (1/1)","Molecular Formula":"H6N2O4S","SMILES":"NN.OS(O)(=O)=O","InChI":"InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)","InChIKey":"ZGCHATBSUIJLRL-UHFFFAOYSA-N","Average Mass":130.12,"Monoisotopic Mass":130.00483}
{"CAS":"506-85-4","Substance Name":"Fulminic acid","IUPAC Name":"Methylidyne(oxo)-lambda~5~-azane","Molecular Formula":"CHNO","SMILES":"[O-][N+]#C","InChI":"InChI=1S/CHNO/c1-2-3/h1H","InChIKey":"UXKUODQYLDZXDL-UHFFFAOYSA-N","Average Mass":43.025,"Monoisotopic Mass":43.00581}
{"CAS":"54-06-8","Substance Name":"3-Hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione","IUPAC Name":"3-Hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione","Molecular Formula":"C9H9NO3","SMILES":"CN1CC(O)C2=CC(=O)C(=O)C=C12","InChI":"InChI=1/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3","InChIKey":"RPHLQSHHTJORHI-UHFFFAOYSA-N","Average Mass":179.175,"Monoisotopic Mass":179.05824}
{"CAS":"95-95-4","Substance Name":"2,4,5-Trichlorophenol","IUPAC Name":"2,4,5-Trichlorophenol","Molecular Formula":"C6H3Cl3O","SMILES":"OC1=C(Cl)C=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H","InChIKey":"LHJGJYXLEPZJPM-UHFFFAOYSA-N","Average Mass":197.44,"Monoisotopic Mass":195.92495}
{"CAS":"17449-96-6","Substance Name":"Clofezone","IUPAC Name":"2-(4-Chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide--4-butyl-1,2-diphenylpyrazolidine-3,5-dione (1/1)","Molecular Formula":"C33H41ClN4O4","SMILES":"CCN(CC)CCNC(=O)COC1=CC=C(Cl)C=C1.CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H20N2O2.C14H21ClN2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h4-13,17H,2-3,14H2,1H3;5-8H,3-4,9-11H2,1-2H3,(H,16,18)","InChIKey":"ICBCZMIEENEERJ-UHFFFAOYSA-N","Average Mass":593.17,"Monoisotopic Mass":592.28163}
{"CAS":"2170529-69-6","Substance Name":"Ethylnaphthidate","Molecular Formula":"C19H23NO2","SMILES":"CCOC(=O)C(C1CCCCN1)C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1/C19H23NO2/c1-2-22-19(21)18(17-9-5-6-12-20-17)16-11-10-14-7-3-4-8-15(14)13-16/h3-4,7-8,10-11,13,17-18,20H,2,5-6,9,12H2,1H3","InChIKey":"OTQVTBPHZRARTL-UHFFFAOYNA-N","Average Mass":297.398,"Monoisotopic Mass":297.17288}
{"CAS":"7360-44-3","Substance Name":"Dihydroxy aluminum acetate","IUPAC Name":"Aluminium hydroxide acetate (1/2/1)","Molecular Formula":"C2H5AlO4","SMILES":"CC(=O)O[Al](O)O","InChI":"InChI=1S/C2H4O2.Al.2H2O/c1-2(3)4;;;/h1H3,(H,3,4);;2*1H2/q;+3;;/p-3","InChIKey":"KLMDYFUUSKOJAX-UHFFFAOYSA-K","Average Mass":120.04,"Monoisotopic Mass":120.00032}
{"CAS":"8005-77-4","Substance Name":"C.I. Basic Brown 1"}
{"CAS":"542-84-7","Substance Name":"Cobalt cyanide (Co(CN)2)","IUPAC Name":"Bis(cyanido-kappaC)cobalt","Molecular Formula":"C2CoN2","SMILES":"N#C[Co]C#N","InChI":"InChI=1S/2CN.Co/c2*1-2;","InChIKey":"XAWSBNBFMQAZCE-UHFFFAOYSA-N","Average Mass":110.969,"Monoisotopic Mass":110.93934}
{"CAS":"15686-33-6","Substance Name":"Biclotymol [INN:DCF]","IUPAC Name":"2,2'-Methylenebis[4-chloro-3-methyl-6-(propan-2-yl)phenol]","Molecular Formula":"C21H26Cl2O2","SMILES":"CC(C)C1=CC(Cl)=C(C)C(CC2=C(O)C(=CC(Cl)=C2C)C(C)C)=C1O","InChI":"InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3","InChIKey":"HNOOXWDWUSLXOB-UHFFFAOYSA-N","Average Mass":381.34,"Monoisotopic Mass":380.13099}
{"CAS":"335-27-3","Substance Name":"Perfluoro-1,3-dimethylcyclohexane","IUPAC Name":"1,1,2,2,3,3,4,5,5,6-Decafluoro-4,6-bis(trifluoromethyl)cyclohexane","Molecular Formula":"C8F16","SMILES":"FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F","InChI":"InChI=1/C8F16/c9-1(7(19,20)21)3(11,12)2(10,8(22,23)24)5(15,16)6(17,18)4(1,13)14","InChIKey":"LOQGSOTUHASIHI-UHFFFAOYSA-N","Average Mass":400.062,"Monoisotopic Mass":399.97445}
{"CAS":"1609067-49-3","Substance Name":"7,8-Bis(((methylamino)carbonyl)oxy)-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C19H16N2O6","SMILES":"CNC(=O)OC1=CC=C2C(=O)C=C(OC2=C1OC(=O)NC)C1=CC=CC=C1","InChI":"InChI=1S/C19H16N2O6/c1-20-18(23)26-14-9-8-12-13(22)10-15(11-6-4-3-5-7-11)25-16(12)17(14)27-19(24)21-2/h3-10H,1-2H3,(H,20,23)(H,21,24)","InChIKey":"NWWRHMSYZTWUBD-UHFFFAOYSA-N","Average Mass":368.345,"Monoisotopic Mass":368.10084}
{"CAS":"352-97-6","Substance Name":"N-(Aminoiminomethyl)glycine","IUPAC Name":"N-Carbamimidoylglycine","Molecular Formula":"C3H7N3O2","SMILES":"NC(=N)NCC(O)=O","InChI":"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)","InChIKey":"BPMFZUMJYQTVII-UHFFFAOYSA-N","Average Mass":117.108,"Monoisotopic Mass":117.05383}
{"CAS":"71027-13-9","Substance Name":"Eclanamine","Molecular Formula":"C16H22Cl2N2O","SMILES":"CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1","InChIKey":"YCRFSKUCDBJWLX-HUUCEWRRSA-N","Average Mass":329.27,"Monoisotopic Mass":328.11092}
{"CAS":"121-69-7","Substance Name":"N,N-Dimethylaniline","IUPAC Name":"N,N-Dimethylaniline","Molecular Formula":"C8H11N","SMILES":"CN(C)C1=CC=CC=C1","InChI":"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","InChIKey":"JLTDJTHDQAWBAV-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"4493-23-6","Substance Name":"Dodecahedrane","IUPAC Name":"Undecacyclo[9.9.0.0~2,9~.0~3,7~.0~4,20~.0~5,18~.0~6,16~.0~8,15~.0~10,14~.0~12,19~.0~13,17~]icosane (non-preferred name)","Molecular Formula":"C20H20","SMILES":"C12C3C4C5C1C1C6C2C2C3C3C4C4C5C1C1C6C2C3C41","InChI":"InChI=1S/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H","InChIKey":"OOHPORRAEMMMCX-UHFFFAOYSA-N","Average Mass":260.38,"Monoisotopic Mass":260.1565}
{"CAS":"14380-62-2","Substance Name":"Hypobromite","IUPAC Name":"Hypobromite","Molecular Formula":"BrO","SMILES":"[O-]Br","InChI":"InChI=1S/BrO/c1-2/q-1","InChIKey":"JGJLWPGRMCADHB-UHFFFAOYSA-N","Average Mass":95.904,"Monoisotopic Mass":94.9138}
{"CAS":"87345-53-7","Substance Name":"3,5-Dimethoxy-4-hydroxycinnamaldehyde","IUPAC Name":"3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enal","Molecular Formula":"C11H12O4","SMILES":"COC1=CC(C=CC=O)=CC(OC)=C1O","InChI":"InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3","InChIKey":"CDICDSOGTRCHMG-UHFFFAOYSA-N","Average Mass":208.213,"Monoisotopic Mass":208.07356}
{"CAS":"118476-85-0","Substance Name":"Tyrosyl-arginyl-phenylalanyl-lysinamide","Molecular Formula":"C30H45N9O5","SMILES":"NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(N)=O","InChI":"InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1","InChIKey":"UEVAHGMTRWGMTB-JBXUNAHCSA-N","Average Mass":611.748,"Monoisotopic Mass":611.35437}
{"CAS":"74-89-5","Substance Name":"Methylamine","IUPAC Name":"Methanamine","Molecular Formula":"CH5N","SMILES":"CN","InChI":"InChI=1S/CH5N/c1-2/h2H2,1H3","InChIKey":"BAVYZALUXZFZLV-UHFFFAOYSA-N","Average Mass":31.058,"Monoisotopic Mass":31.0422}
{"CAS":"58-39-9","Substance Name":"Perphenazine","IUPAC Name":"2-{4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol","Molecular Formula":"C21H26ClN3OS","SMILES":"OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1","InChI":"InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2","InChIKey":"RGCVKNLCSQQDEP-UHFFFAOYSA-N","Average Mass":403.97,"Monoisotopic Mass":403.14851}
{"CAS":"112-04-9","Substance Name":"Octadecyltrichlorosilane","IUPAC Name":"Trichloro(octadecyl)silane","Molecular Formula":"C18H37Cl3Si","SMILES":"CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl","InChI":"InChI=1S/C18H37Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3","InChIKey":"PYJJCSYBSYXGQQ-UHFFFAOYSA-N","Average Mass":387.93,"Monoisotopic Mass":386.17301}
{"CAS":"54910-89-3","Substance Name":"Fluoxetine","IUPAC Name":"N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine","Molecular Formula":"C17H18F3NO","SMILES":"CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1","InChI":"InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3","InChIKey":"RTHCYVBBDHJXIQ-UHFFFAOYSA-N","Average Mass":309.332,"Monoisotopic Mass":309.13405}
{"CAS":"16874-33-2","Substance Name":"Tetrahydro-2-furancarboxylic acid","Molecular Formula":"C5H8O3","SMILES":"OC(=O)C1CCCO1","InChI":"InChI=1/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)","InChIKey":"UJJLJRQIPMGXEZ-UHFFFAOYSA-N","Average Mass":116.116,"Monoisotopic Mass":116.04734}
{"CAS":"1210-81-7","Substance Name":"5-Chloro-N,N,2-trimethyl-1H-indole-3-ethanamine","Molecular Formula":"C13H17ClN2","SMILES":"CN(C)CCC1=C(C)NC2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C13H17ClN2/c1-9-11(6-7-16(2)3)12-8-10(14)4-5-13(12)15-9/h4-5,8,15H,6-7H2,1-3H3","InChIKey":"KSYMELKKLOFABL-UHFFFAOYSA-N","Average Mass":236.74,"Monoisotopic Mass":236.10803}
{"CAS":"86495-14-9","Substance Name":"(±)-Fluorophen","IUPAC Name":"(2S,6S)-3-[2-(4-Fluorophenyl)ethyl]-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C22H26FNO","SMILES":"[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCN1CCC1=CC=C(F)C=C1)[C@@H]2C","InChI":"InChI=1/C22H26FNO/c1-15-21-13-17-5-8-19(25)14-20(17)22(15,2)10-12-24(21)11-9-16-3-6-18(23)7-4-16/h3-8,14-15,21,25H,9-13H2,1-2H3/t15-,21+,22+/s2","InChIKey":"PUPFATUGTIQBQA-SCNUQJBMNA-N","Average Mass":339.454,"Monoisotopic Mass":339.19984}
{"CAS":"7440-10-0","Substance Name":"Praseodymium","IUPAC Name":"Praseodymium","Molecular Formula":"Pr","SMILES":"[Pr]","InChI":"InChI=1S/Pr","InChIKey":"PUDIUYLPXJFUGB-UHFFFAOYSA-N","Average Mass":140.90766,"Monoisotopic Mass":140.90766}
{"CAS":"120-20-7","Substance Name":"Benzeneethanamine, 3,4-dimethoxy-","IUPAC Name":"2-(3,4-Dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C10H15NO2","SMILES":"COC1=C(OC)C=C(CCN)C=C1","InChI":"InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3","InChIKey":"ANOUKFYBOAKOIR-UHFFFAOYSA-N","Average Mass":181.235,"Monoisotopic Mass":181.11028}
{"CAS":"4095-06-1","Substance Name":"Methylenecyclopropene","IUPAC Name":"3-Methylidenecycloprop-1-ene","Molecular Formula":"C4H4","SMILES":"C=C1C=C1","InChI":"InChI=1S/C4H4/c1-4-2-3-4/h2-3H,1H2","InChIKey":"GOSMMPKSWSOPRZ-UHFFFAOYSA-N","Average Mass":52.076,"Monoisotopic Mass":52.0313}
{"CAS":"91-84-9","Substance Name":"Pyrilamine","IUPAC Name":"N~1~-[(4-Methoxyphenyl)methyl]-N~2~,N~2~-dimethyl-N~1~-(pyridin-2-yl)ethane-1,2-diamine","Molecular Formula":"C17H23N3O","SMILES":"COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1","InChI":"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3","InChIKey":"YECBIJXISLIIDS-UHFFFAOYSA-N","Average Mass":285.391,"Monoisotopic Mass":285.18411}
{"CAS":"288-37-9","Substance Name":"1,2,5-Oxadiazole","IUPAC Name":"1,2,5-Oxadiazole","Molecular Formula":"C2H2N2O","SMILES":"O1N=CC=N1","InChI":"InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H","InChIKey":"JKFAIQOWCVVSKC-UHFFFAOYSA-N","Average Mass":70.051,"Monoisotopic Mass":70.01671}
{"CAS":"7486-38-6","Substance Name":"Disodium hexanedioate","IUPAC Name":"Disodium hexanedioate","Molecular Formula":"C6H8Na2O4","SMILES":"[Na+].[Na+].[O-]C(=O)CCCCC([O-])=O","InChI":"InChI=1S/C6H10O4.2Na/c7-5(8)3-1-2-4-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);;/q;2*+1/p-2","InChIKey":"KYKFCSHPTAVNJD-UHFFFAOYSA-L","Average Mass":190.106,"Monoisotopic Mass":190.0218}
{"CAS":"303114-50-3","Substance Name":"Cadmium zinc telluride"}
{"CAS":"5819-47-6","Substance Name":"Magnesium 2-oxopyrrolidine-5-carboxylate","IUPAC Name":"Magnesium bis(5-oxopyrrolidine-2-carboxylate)","Molecular Formula":"C10H12MgN2O6","SMILES":"[Mg++].[O-]C(=O)C1CCC(=O)N1.[O-]C(=O)C1CCC(=O)N1","InChI":"InChI=1/2C5H7NO3.Mg/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2","InChIKey":"JQAACYUZYRBHGG-UHFFFAOYSA-L","Average Mass":280.519,"Monoisotopic Mass":280.05458}
{"CAS":"55598-56-6","Substance Name":"beta-D-Mannopyranose, 1-ester with dolichol dihydrogen phosphate","Molecular Formula":"C106H175O9P","SMILES":"CC(CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C","InChI":"InChI=1S/C106H175O9P/c1-82(2)41-22-42-83(3)43-23-44-84(4)45-24-46-85(5)47-25-48-86(6)49-26-50-87(7)51-27-52-88(8)53-28-54-89(9)55-29-56-90(10)57-30-58-91(11)59-31-60-92(12)61-32-62-93(13)63-33-64-94(14)65-34-66-95(15)67-35-68-96(16)69-36-70-97(17)71-37-72-98(18)73-38-74-99(19)75-39-76-100(20)77-40-78-101(21)79-80-113-116(111,112)115-106-105(110)104(109)103(108)102(81-107)114-106/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,101-110H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-81H2,1-21H3,(H,111,112)/t101?,102-,103-,104+,105+,106+/m1/s1","InChIKey":"IPAOLVGASNLKMS-MDTNVTEWSA-N","Average Mass":1624.531,"Monoisotopic Mass":1623.29737}
{"CAS":"474657-72-2","Substance Name":"Desformylflustrabromine","Molecular Formula":"C16H21BrN2","SMILES":"CNCCC1=C(NC2=CC(Br)=CC=C12)C(C)(C)C=C","InChI":"InChI=1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3","InChIKey":"GQHSCJUTJKLZPX-UHFFFAOYSA-N","Average Mass":321.262,"Monoisotopic Mass":320.08881}
{"CAS":"646055-67-6","Substance Name":"7-(3-Pyridinyl)-1,7-diazaspiro[4.4]nonane","IUPAC Name":"7-(Pyridin-3-yl)-1,7-diazaspiro[4.4]nonane","Molecular Formula":"C12H17N3","SMILES":"C1CNC2(C1)CCN(C2)C1=CN=CC=C1","InChI":"InChI=1/C12H17N3/c1-3-11(9-13-6-1)15-8-5-12(10-15)4-2-7-14-12/h1,3,6,9,14H,2,4-5,7-8,10H2","InChIKey":"NXIPMBQVNTWEEX-UHFFFAOYSA-N","Average Mass":203.289,"Monoisotopic Mass":203.14225}
{"CAS":"97858-62-3","Substance Name":"(S,S)-Dipamp","Molecular Formula":"C28H28O2P2","SMILES":"COC1=CC=CC=C1[P@@](CC[P@@](C1=CC=CC=C1)C1=CC=CC=C1OC)C1=CC=CC=C1","InChI":"InChI=1S/C28H28O2P2/c1-29-25-17-9-11-19-27(25)31(23-13-5-3-6-14-23)21-22-32(24-15-7-4-8-16-24)28-20-12-10-18-26(28)30-2/h3-20H,21-22H2,1-2H3/t31-,32-/m0/s1","InChIKey":"QKZWXPLBVCKXNQ-ACHIHNKUSA-N","Average Mass":458.478,"Monoisotopic Mass":458.15645}
{"CAS":"288-07-3","Substance Name":"1H-Stannole","IUPAC Name":"1H-Stannole","Molecular Formula":"C4H6Sn","SMILES":"[H][Sn]1([H])C=CC=C1","InChI":"InChI=1S/C4H4.Sn.2H/c1-3-4-2;;;/h1-4H;;;","InChIKey":"HVWGTGTZCBPIOH-UHFFFAOYSA-N","Average Mass":172.802,"Monoisotopic Mass":173.94915}
{"CAS":"63-12-7","Substance Name":"Benzquinamide","IUPAC Name":"3-(Diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate","Molecular Formula":"C22H32N2O5","SMILES":"CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O","InChI":"InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3","InChIKey":"JSZILQVIPPROJI-UHFFFAOYSA-N","Average Mass":404.507,"Monoisotopic Mass":404.23112}
{"CAS":"104632-26-0","Substance Name":"Pramipexole","IUPAC Name":"(6S)-N~6~-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine","Molecular Formula":"C10H17N3S","SMILES":"CCCN[C@H]1CCC2=C(C1)SC(N)=N2","InChI":"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1","InChIKey":"FASDKYOPVNHBLU-ZETCQYMHSA-N","Average Mass":211.33,"Monoisotopic Mass":211.11432}
{"CAS":"7218-04-4","Substance Name":"N-Acetylcysteine","IUPAC Name":"N-Acetylcysteine","Molecular Formula":"C5H9NO3S","SMILES":"CC(=O)NC(CS)C(O)=O","InChI":"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)","InChIKey":"PWKSKIMOESPYIA-UHFFFAOYSA-N","Average Mass":163.19,"Monoisotopic Mass":163.03031}
{"CAS":"28983-56-4","Substance Name":"Methyl Blue","Molecular Formula":"C37H28N3Na2O9S3","SMILES":"[Na+].[Na+].OS(=O)(=O)C1=CC=C(NC2=CC=C(C=C2)C(C2=CC=C(NC3=CC=C(C=C3)S([O-])(=O)=O)C=C2)=C2C=CC(C=C2)=[NH+]C2=CC=C(C=C2)S([O-])(=O)=O)C=C1","InChI":"InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-1","InChIKey":"MCPLVIGCWWTHFH-UHFFFAOYSA-M","Average Mass":800.8,"Monoisotopic Mass":800.07776}
{"CAS":"120-51-4","Substance Name":"Benzyl benzoate","IUPAC Name":"Benzyl benzoate","Molecular Formula":"C14H12O2","SMILES":"O=C(OCC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2","InChIKey":"SESFRYSPDFLNCH-UHFFFAOYSA-N","Average Mass":212.248,"Monoisotopic Mass":212.08373}
{"CAS":"3947-76-0","Substance Name":"Quinoline methiodide","IUPAC Name":"1-Methylquinolin-1-ium iodide","Molecular Formula":"C10H10IN","SMILES":"[I-].C[N+]1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C10H10N.HI/c1-11-8-4-6-9-5-2-3-7-10(9)11;/h2-8H,1H3;1H/q+1;/p-1","InChIKey":"PNYRDWUKTXFTPN-UHFFFAOYSA-M","Average Mass":271.101,"Monoisotopic Mass":270.98579}
{"CAS":"82419-36-1","Substance Name":"Ofloxacin","IUPAC Name":"9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid","Molecular Formula":"C18H20FN3O4","SMILES":"CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O","InChI":"InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)","InChIKey":"GSDSWSVVBLHKDQ-UHFFFAOYSA-N","Average Mass":361.373,"Monoisotopic Mass":361.14378}
{"CAS":"67614-33-9","Substance Name":"(R,R)-Fenvalerate","IUPAC Name":"(R)-Cyano(3-phenoxyphenyl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate","Molecular Formula":"C25H22ClNO3","SMILES":"CC(C)[C@@H](C(=O)O[C@@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m0/s1","InChIKey":"NYPJDWWKZLNGGM-BJKOFHAPSA-N","Average Mass":419.91,"Monoisotopic Mass":419.12882}
{"CAS":"13270-61-6","Substance Name":"Delphinidin","IUPAC Name":"3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-1-ium","Molecular Formula":"C15H11O7","SMILES":"OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1","InChIKey":"JKHRCGUTYDNCLE-UHFFFAOYSA-O","Average Mass":303.245,"Monoisotopic Mass":303.04993}
{"CAS":"57-00-1","Substance Name":"Creatine","IUPAC Name":"N-Carbamimidoyl-N-methylglycine","Molecular Formula":"C4H9N3O2","SMILES":"CN(CC(O)=O)C(N)=N","InChI":"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","InChIKey":"CVSVTCORWBXHQV-UHFFFAOYSA-N","Average Mass":131.135,"Monoisotopic Mass":131.06948}
{"CAS":"1056549-35-9","Substance Name":"Oxatriquinane","Molecular Formula":"C9H15O","SMILES":"[H][C@]12CC[C@]3([H])CC[C@]([H])(CC1)[O+]23","InChI":"InChI=1/C9H15O/c1-2-8-5-6-9-4-3-7(1)10(8)9/h7-9H,1-6H2/q+1/t7-,8+,9-","InChIKey":"BVKXDOLLNZJDKZ-AYMMMOKONA-N","Average Mass":139.217,"Monoisotopic Mass":139.11174}
{"CAS":"676-59-5","Substance Name":"Phosphine, dimethyl-","IUPAC Name":"Dimethylphosphane","Molecular Formula":"C2H7P","SMILES":"CPC","InChI":"InChI=1S/C2H7P/c1-3-2/h3H,1-2H3","InChIKey":"YOTZYFSGUCFUKA-UHFFFAOYSA-N","Average Mass":62.052,"Monoisotopic Mass":62.02854}
{"CAS":"2385-85-5","Substance Name":"Mirex","IUPAC Name":"1,1a,2,2,3,3a,4,5,5,5a,5b,6-Dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene","Molecular Formula":"C10Cl12","SMILES":"ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl","InChI":"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18","InChIKey":"GVYLCNUFSHDAAW-UHFFFAOYSA-N","Average Mass":545.51,"Monoisotopic Mass":539.62623}
{"CAS":"1314-91-6","Substance Name":"Lead telluride","IUPAC Name":"Plumbanetellone","Molecular Formula":"PbTe","SMILES":"[Te]=[Pb]","InChI":"InChI=1S/Pb.Te","InChIKey":"OCGWQDWYSQAFTO-UHFFFAOYSA-N","Average Mass":334.8,"Monoisotopic Mass":337.88288}
{"CAS":"621-59-0","Substance Name":"3-Hydroxy-4-methoxy-benzaldehyde","IUPAC Name":"3-Hydroxy-4-methoxybenzaldehyde","Molecular Formula":"C8H8O3","SMILES":"COC1=CC=C(C=O)C=C1O","InChI":"InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3","InChIKey":"JVTZFYYHCGSXJV-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"1918-00-9","Substance Name":"Dicamba","IUPAC Name":"3,6-Dichloro-2-methoxybenzoic acid","Molecular Formula":"C8H6Cl2O3","SMILES":"COC1=C(Cl)C=CC(Cl)=C1C(O)=O","InChI":"InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)","InChIKey":"IWEDIXLBFLAXBO-UHFFFAOYSA-N","Average Mass":221.03,"Monoisotopic Mass":219.9694}
{"CAS":"514-10-3","Substance Name":"Abietic acid","IUPAC Name":"Abieta-7,13-dien-18-oic acid","Molecular Formula":"C20H30O2","SMILES":"[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C","InChI":"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1","InChIKey":"RSWGJHLUYNHPMX-ONCXSQPRSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"57-22-7","Substance Name":"Vincristine","IUPAC Name":"(6'S)-22-Oxo-2'beta-vincaleukoblastine","Molecular Formula":"C46H56N4O10","SMILES":"CC[C@]1(O)C[C@H]2C[N@@](C1)CCC1=C(NC3=C1C=CC=C3)[C@@](C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","InChI":"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1","InChIKey":"OGWKCGZFUXNPDA-XQKSVPLYSA-N","Average Mass":824.972,"Monoisotopic Mass":824.39964}
{"CAS":"506-96-7","Substance Name":"Acetyl bromide","IUPAC Name":"Acetyl bromide","Molecular Formula":"C2H3BrO","SMILES":"CC(Br)=O","InChI":"InChI=1S/C2H3BrO/c1-2(3)4/h1H3","InChIKey":"FXXACINHVKSMDR-UHFFFAOYSA-N","Average Mass":122.949,"Monoisotopic Mass":121.93673}
{"CAS":"5780-37-0","Substance Name":"(E)-Acetaldehyde oxime","IUPAC Name":"N-[(1E)-Ethylidene]hydroxylamine","Molecular Formula":"C2H5NO","SMILES":"C\\C=N\\O","InChI":"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+","InChIKey":"FZENGILVLUJGJX-NSCUHMNNSA-N","Average Mass":59.068,"Monoisotopic Mass":59.03711}
{"CAS":"2180933-90-6","Substance Name":"Fub-apinaca","Molecular Formula":"C25H26FN3O","SMILES":"FC1=CC=C(CN2N=C(C(=O)NC34CC5CC(CC(C5)C3)C4)C3=CC=CC=C23)C=C1","InChI":"InChI=1S/C25H26FN3O/c26-20-7-5-16(6-8-20)15-29-22-4-2-1-3-21(22)23(28-29)24(30)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,17-19H,9-15H2,(H,27,30)","InChIKey":"MWBHSNBPUSKVDD-UHFFFAOYSA-N","Average Mass":403.501,"Monoisotopic Mass":403.20599}
{"CAS":"476-67-5","Substance Name":"Luteic acid","IUPAC Name":"3,4,8,9,10-Pentahydroxy-6-oxo-6H-dibenzo[b,d]pyran-1-carboxylic acid","Molecular Formula":"C14H8O9","SMILES":"OC(=O)C1=CC(O)=C(O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2","InChI":"InChI=1S/C14H8O9/c15-5-2-4-7(11(19)9(5)17)8-3(13(20)21)1-6(16)10(18)12(8)23-14(4)22/h1-2,15-19H,(H,20,21)","InChIKey":"FLZGFQFYDGHWLR-UHFFFAOYSA-N","Average Mass":320.209,"Monoisotopic Mass":320.01683}
{"CAS":"2466-09-3","Substance Name":"Diphosphoric acid","IUPAC Name":"Diphosphoric acid","Molecular Formula":"H4O7P2","SMILES":"OP(O)(=O)OP(O)(O)=O","InChI":"InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)","InChIKey":"XPPKVPWEQAFLFU-UHFFFAOYSA-N","Average Mass":177.973,"Monoisotopic Mass":177.94323}
{"CAS":"36104-80-0","Substance Name":"Camazepam","IUPAC Name":"7-Chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl dimethylcarbamate","Molecular Formula":"C19H18ClN3O3","SMILES":"CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N(C)C1=O","InChI":"InChI=1/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3","InChIKey":"PXBVEXGRHZFEOF-UHFFFAOYSA-N","Average Mass":371.82,"Monoisotopic Mass":371.10367}
{"CAS":"7785-88-8","Substance Name":"Phosphoric acid aluminum sodium salt (1:x:x)"}
{"CAS":"52795-02-5","Substance Name":"Tametraline","IUPAC Name":"(1R,4S)-N-Methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine","Molecular Formula":"C17H19N","SMILES":"CN[C@@H]1CC[C@@H](C2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C17H19N/c1-18-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17/h2-10,14,17-18H,11-12H2,1H3/t14-,17+/m0/s1","InChIKey":"NVXPZMLRGBVYQV-WMLDXEAASA-N","Average Mass":237.346,"Monoisotopic Mass":237.15175}
{"CAS":"53027-05-7","Substance Name":"Thallium(1+) azide","IUPAC Name":"Thallium(1+) azide","Molecular Formula":"N3Tl","SMILES":"[Tl+].[N-]=[N+]=[N-]","InChI":"InChI=1S/N3.Tl/c1-3-2;/q-1;+1","InChIKey":"GMUSFHMEMWCQIE-UHFFFAOYSA-N","Average Mass":246.4,"Monoisotopic Mass":246.98365}
{"CAS":"5779-54-4","Substance Name":"Cyclarbamate [INN:BAN:DCF]","IUPAC Name":"(Cyclopentane-1,1-diyl)bis(methylene) bis(phenylcarbamate)","Molecular Formula":"C21H24N2O4","SMILES":"O=C(NC1=CC=CC=C1)OCC1(COC(=O)NC2=CC=CC=C2)CCCC1","InChI":"InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)","InChIKey":"IRZVVDMCEZNNCW-UHFFFAOYSA-N","Average Mass":368.433,"Monoisotopic Mass":368.17361}
{"CAS":"4885-02-3","Substance Name":"Dichloromethyl methyl ether","IUPAC Name":"Dichloro(methoxy)methane","Molecular Formula":"C2H4Cl2O","SMILES":"COC(Cl)Cl","InChI":"InChI=1S/C2H4Cl2O/c1-5-2(3)4/h2H,1H3","InChIKey":"GRTGGSXWHGKRSB-UHFFFAOYSA-N","Average Mass":114.95,"Monoisotopic Mass":113.96392}
{"CAS":"247257-48-3","Substance Name":"Fimasartan","IUPAC Name":"(2-Butyl-4-methyl-6-oxo-1-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide","Molecular Formula":"C27H31N7OS","SMILES":"CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1","InChI":"InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)","InChIKey":"AMEROGPZOLAFBN-UHFFFAOYSA-N","Average Mass":501.65,"Monoisotopic Mass":501.23108}
{"CAS":"127-40-2","Substance Name":"Lutein A","IUPAC Name":"(3R,3'R,6R)-4,5-Didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol","Molecular Formula":"C40H56O2","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C","InChI":"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1","InChIKey":"KBPHJBAIARWVSC-RGZFRNHPSA-N","Average Mass":568.886,"Monoisotopic Mass":568.42803}
{"CAS":"3818-37-9","Substance Name":"Phenoxypropazine","IUPAC Name":"(1-Phenoxypropan-2-yl)hydrazine","Molecular Formula":"C9H14N2O","SMILES":"CC(COC1=CC=CC=C1)NN","InChI":"InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3","InChIKey":"QNEXFJFTGQBXBJ-UHFFFAOYSA-N","Average Mass":166.224,"Monoisotopic Mass":166.11061}
{"CAS":"162100-15-4","Substance Name":"6-Chloro-5-methyl-N-quinolin-5-yl-2,3-dihydroindole-1-carboxamide","IUPAC Name":"6-Chloro-5-methyl-N-(quinolin-4-yl)-2,3-dihydro-1H-indole-1-carboxamide","Molecular Formula":"C19H16ClN3O","SMILES":"CC1=CC2=C(C=C1Cl)N(CC2)C(=O)NC1=CC=NC2=CC=CC=C12","InChI":"InChI=1S/C19H16ClN3O/c1-12-10-13-7-9-23(18(13)11-15(12)20)19(24)22-17-6-8-21-16-5-3-2-4-14(16)17/h2-6,8,10-11H,7,9H2,1H3,(H,21,22,24)","InChIKey":"BPVGSWDWIRIUME-UHFFFAOYSA-N","Average Mass":337.81,"Monoisotopic Mass":337.09819}
{"CAS":"91017-58-2","Substance Name":"Abunidazole","IUPAC Name":"4-tert-Butyl-2-[hydroxy(1-methyl-5-nitro-1H-imidazol-2-yl)methyl]phenol","Molecular Formula":"C15H19N3O4","SMILES":"CN1C(=NC=C1[N+]([O-])=O)C(O)C1=CC(=CC=C1O)C(C)(C)C","InChI":"InChI=1/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3","InChIKey":"DBOZSKOENGSGEJ-UHFFFAOYSA-N","Average Mass":305.334,"Monoisotopic Mass":305.13756}
{"CAS":"592-76-7","Substance Name":"1-Heptene","IUPAC Name":"Hept-1-ene","Molecular Formula":"C7H14","SMILES":"CCCCCC=C","InChI":"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3","InChIKey":"ZGEGCLOFRBLKSE-UHFFFAOYSA-N","Average Mass":98.189,"Monoisotopic Mass":98.10955}
{"CAS":"937272-79-2","Substance Name":"Pacritinib","Molecular Formula":"C28H32N4O3","SMILES":"C(CN1CCCC1)OC1=CC=C2C=C1COC\\C=C\\COCC1=CC(=CC=C1)C1=CC=N\\C(N1)=N\\2","InChI":"InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+","InChIKey":"HWXVIOGONBBTBY-ONEGZZNKSA-N","Average Mass":472.589,"Monoisotopic Mass":472.24744}
{"CAS":"74507-62-3","Substance Name":"Bis(pentamethylcyclopentadienyl)cobalt","IUPAC Name":"Cobalt(2+) bis(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-ide)","Molecular Formula":"C20H30Co","SMILES":"[Co++].C[C-]1C(C)=C(C)C(C)=C1C.C[C-]1C(C)=C(C)C(C)=C1C","InChI":"InChI=1S/2C10H15.Co/c2*1-6-7(2)9(4)10(5)8(6)3;/h2*1-5H3;/q2*-1;+2","InChIKey":"NGJVBICXQZVNEF-UHFFFAOYSA-N","Average Mass":329.393,"Monoisotopic Mass":329.16794}
{"CAS":"809-01-8","Substance Name":"17-Hydroxy-6-methylpregn-5-ene-3,20-dione cyclic 3-(ethylene acetal) acetate","Molecular Formula":"C26H38O5","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(C)=C2CC3(CC[C@]12C)OCCO3","InChI":"InChI=1S/C26H38O5/c1-16-14-19-20(23(4)10-11-25(15-22(16)23)29-12-13-30-25)6-8-24(5)21(19)7-9-26(24,17(2)27)31-18(3)28/h19-21H,6-15H2,1-5H3/t19-,20+,21+,23-,24+,26+/m1/s1","InChIKey":"UOYMGHSCINLOBK-ZKKYLISVSA-N","Average Mass":430.585,"Monoisotopic Mass":430.27192}
{"CAS":"15245-12-2","Substance Name":"Calcium ammonium nitrate"}
{"CAS":"540-61-4","Substance Name":"Aminoacetonitrile","IUPAC Name":"Aminoacetonitrile","Molecular Formula":"C2H4N2","SMILES":"NCC#N","InChI":"InChI=1S/C2H4N2/c3-1-2-4/h1,3H2","InChIKey":"DFNYGALUNNFWKJ-UHFFFAOYSA-N","Average Mass":56.068,"Monoisotopic Mass":56.03745}
{"CAS":"87-79-6","Substance Name":"L-(-)-Sorbose","IUPAC Name":"L-Sorbose","Molecular Formula":"C6H12O6","SMILES":"OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1","InChIKey":"BJHIKXHVCXFQLS-OTWZMJIISA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"1309-36-0","Substance Name":"Pyrite","IUPAC Name":"Bis(sulfido)iron","Molecular Formula":"FeS2","SMILES":"S=[Fe]=S","InChI":"InChI=1S/Fe.2S","InChIKey":"NFMAZVUSKIJEIH-UHFFFAOYSA-N","Average Mass":119.97,"Monoisotopic Mass":119.87908}
{"CAS":"20193-56-0","Substance Name":"Tungsten chloride (WCl3)","IUPAC Name":"Tungsten(3+) trichloride","Molecular Formula":"Cl3W","SMILES":"Cl[W](Cl)Cl","InChI":"InChI=1S/3ClH.W/h3*1H;/q;;;+3/p-3","InChIKey":"KBSJJSOGQSGFRD-UHFFFAOYSA-K","Average Mass":290.19,"Monoisotopic Mass":288.85749}
{"CAS":"1216941-48-8","Substance Name":"Paritaprevir","Molecular Formula":"C40H43N7O7S","SMILES":"[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\\C=C/2)NC(=O)C1=CN=C(C)C=N1)OC1=NC2=C(C=CC=C2)C2=C1C=CC=C2)C(=O)NS(=O)(=O)C1CC1","InChI":"InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1","InChIKey":"UAUIUKWPKRJZJV-QPLHLKROSA-N","Average Mass":765.89,"Monoisotopic Mass":765.29447}
{"CAS":"1046-28-2","Substance Name":"17αlpha-Methylprogesterone","IUPAC Name":"17-Methylpregn-4-ene-3,20-dione","Molecular Formula":"C22H32O2","SMILES":"[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C22H32O2/c1-14(23)21(3)11-9-19-17-6-5-15-13-16(24)7-10-20(15,2)18(17)8-12-22(19,21)4/h13,17-19H,5-12H2,1-4H3/t17-,18+,19+,20+,21-,22+/m1/s1","InChIKey":"UFIQEZHBGZCWRS-QZKGNRECSA-N","Average Mass":328.496,"Monoisotopic Mass":328.24023}
{"CAS":"1229-12-5","Substance Name":"Etiocholanedione","IUPAC Name":"5beta-Androstane-3,17-dione","Molecular Formula":"C19H28O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1","InChIKey":"RAJWOBJTTGJROA-QJISAEMRSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"27591-97-5","Substance Name":"Tilorone","IUPAC Name":"2,7-Bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one","Molecular Formula":"C25H34N2O3","SMILES":"CCN(CC)CCOC1=CC=C2C3=CC=C(OCCN(CC)CC)C=C3C(=O)C2=C1","InChI":"InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3","InChIKey":"MPMFCABZENCRHV-UHFFFAOYSA-N","Average Mass":410.558,"Monoisotopic Mass":410.25694}
{"CAS":"7446-09-5","Substance Name":"Sulfur dioxide","IUPAC Name":"Dioxo-lambda~4~-sulfane","Molecular Formula":"O2S","SMILES":"O=S=O","InChI":"InChI=1S/O2S/c1-3-2","InChIKey":"RAHZWNYVWXNFOC-UHFFFAOYSA-N","Average Mass":64.06,"Monoisotopic Mass":63.9619}
{"CAS":"7116-98-5","Substance Name":"Radium carbonate","Molecular Formula":"CO3Ra","SMILES":"[Ra++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Ra/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"YPWICUOZSQYGTD-UHFFFAOYSA-L","Average Mass":286.008,"Monoisotopic Mass":285.985}
{"CAS":"134029-48-4","Substance Name":"Varacin","IUPAC Name":"2-(8,9-Dimethoxy-1,2,3,4,5-benzopentathiepin-6-yl)ethan-1-amine","Molecular Formula":"C10H13NO2S5","SMILES":"COC1=C(OC)C2=C(SSSSS2)C(CCN)=C1","InChI":"InChI=1S/C10H13NO2S5/c1-12-7-5-6(3-4-11)9-10(8(7)13-2)15-17-18-16-14-9/h5H,3-4,11H2,1-2H3","InChIKey":"HIKCOAGMCNIBMP-UHFFFAOYSA-N","Average Mass":339.52,"Monoisotopic Mass":338.95499}
{"CAS":"1787-61-7","Substance Name":"C.I. Mordant Black 11, monosodium salt","IUPAC Name":"Sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate","Molecular Formula":"C20H12N3NaO7S","SMILES":"[Na+].OC1=CC(=C2C=C(C=CC2=C1N=NC1=CC=C2C=CC=CC2=C1O)[N+]([O-])=O)S([O-])(=O)=O","InChI":"InChI=1S/C20H13N3O7S.Na/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25;/h1-10,24-25H,(H,28,29,30);/q;+1/p-1","InChIKey":"AMMWFYKTZVIRFN-UHFFFAOYSA-M","Average Mass":461.38,"Monoisotopic Mass":461.02936}
{"CAS":"28822-73-3","Substance Name":"(+/-)-3,4-Dihydroxyphenylglycol","IUPAC Name":"4-(1,2-Dihydroxyethyl)benzene-1,2-diol","Molecular Formula":"C8H10O4","SMILES":"OCC(O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2","InChIKey":"MTVWFVDWRVYDOR-UHFFFAOYSA-N","Average Mass":170.164,"Monoisotopic Mass":170.05791}
{"CAS":"12336-91-3","Substance Name":"Calcium copper titanate"}
{"CAS":"97-93-8","Substance Name":"Triethylaluminum","IUPAC Name":"Triethylalumane","Molecular Formula":"C6H15Al","SMILES":"CC[Al](CC)CC","InChI":"InChI=1S/3C2H5.Al/c3*1-2;/h3*1H2,2H3;","InChIKey":"VOITXYVAKOUIBA-UHFFFAOYSA-N","Average Mass":114.168,"Monoisotopic Mass":114.09891}
{"CAS":"1242-56-4","Substance Name":"Stenbolone acetate","IUPAC Name":"2-Methyl-3-oxo-5alpha-androst-1-en-17beta-yl acetate","Molecular Formula":"C22H32O3","SMILES":"[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C(C)=C[C@]12C","InChI":"InChI=1S/C22H32O3/c1-13-12-22(4)15(11-19(13)24)5-6-16-17-7-8-20(25-14(2)23)21(17,3)10-9-18(16)22/h12,15-18,20H,5-11H2,1-4H3/t15-,16-,17-,18-,20-,21-,22-/m0/s1","InChIKey":"FYTLCZSXKONUTF-OIELIUQCSA-N","Average Mass":344.495,"Monoisotopic Mass":344.23514}
{"CAS":"252917-06-9","Substance Name":"CHIR-99021","IUPAC Name":"6-[(2-{[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile","Molecular Formula":"C22H18Cl2N8","SMILES":"CC1=CN=C(N1)C1=CN=C(NCCNC2=NC=C(C=C2)C#N)N=C1C1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)","InChIKey":"AQGNHMOJWBZFQQ-UHFFFAOYSA-N","Average Mass":465.34,"Monoisotopic Mass":464.10315}
{"CAS":"1313725-88-0","Substance Name":"Savolitinib","Molecular Formula":"C17H15N9","SMILES":"C[C@H](N1N=NC2=NC=C(N=C12)C1=CN(C)N=C1)C1=CN2C=CN=C2C=C1","InChI":"InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1","InChIKey":"XYDNMOZJKOGZLS-NSHDSACASA-N","Average Mass":345.37,"Monoisotopic Mass":345.14504}
{"CAS":"7059-24-7","Substance Name":"Chromomycin A3","IUPAC Name":"(1S)-1-C-[(2S,3S)-3-{[4-O-Acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-7-{[4-O-carbo\nxy-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-xylulose","Molecular Formula":"C56H80O27","SMILES":"CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(O)=O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O","InChI":"InChI=1S/C56H80O27/c1-20-32(78-38-18-35(51(25(6)75-38)83-55(67)68)81-36-15-31(59)50(70-10)24(5)74-36)14-29-12-28-13-30(52(71-11)49(66)44(61)21(2)57)53(48(65)42(28)47(64)41(29)43(20)60)82-39-17-33(45(62)23(4)73-39)79-37-16-34(46(63)22(3)72-37)80-40-19-56(9,69)54(26(7)76-40)77-27(8)58/h12,14,21-26,30-31,33-40,44-46,50-54,57,59-64,69H,13,15-19H2,1-11H3,(H,67,68)/t21-,22-,23-,24-,25-,26+,30+,31-,33-,34-,35-,36-,37+,38+,39+,40+,44+,45-,46-,50+,51+,52+,53+,54+,56+/m1/s1","InChIKey":"VWUDFIOZFAFOMW-QUOOOCNJSA-N","Average Mass":1185.229,"Monoisotopic Mass":1184.4887}
{"CAS":"3937-16-4","Substance Name":"Isomescaline","IUPAC Name":"2-(2,3,4-Trimethoxyphenyl)ethan-1-amine","Molecular Formula":"C11H17NO3","SMILES":"COC1=C(OC)C(OC)=C(CCN)C=C1","InChI":"InChI=1S/C11H17NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5H,6-7,12H2,1-3H3","InChIKey":"PVLFQRLVSMMSQK-UHFFFAOYSA-N","Average Mass":211.261,"Monoisotopic Mass":211.12084}
{"CAS":"93390-81-9","Substance Name":"Fosphenytoin","IUPAC Name":"(2,5-Dioxo-4,4-diphenylimidazolidin-1-yl)methyl dihydrogen phosphate","Molecular Formula":"C16H15N2O6P","SMILES":"OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)","InChIKey":"XWLUWCNOOVRFPX-UHFFFAOYSA-N","Average Mass":362.278,"Monoisotopic Mass":362.06677}
{"CAS":"100-41-4","Substance Name":"Ethylbenzene","IUPAC Name":"Ethylbenzene","Molecular Formula":"C8H10","SMILES":"CCC1=CC=CC=C1","InChI":"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChIKey":"YNQLUTRBYVCPMQ-UHFFFAOYSA-N","Average Mass":106.168,"Monoisotopic Mass":106.07825}
{"CAS":"83-26-1","Substance Name":"Pindone","IUPAC Name":"2-(2,2-Dimethylpropanoyl)-1H-indene-1,3(2H)-dione","Molecular Formula":"C14H14O3","SMILES":"CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3","InChIKey":"RZKYEQDPDZUERB-UHFFFAOYSA-N","Average Mass":230.263,"Monoisotopic Mass":230.09429}
{"CAS":"120-83-2","Substance Name":"2,4-Dichlorophenol","IUPAC Name":"2,4-Dichlorophenol","Molecular Formula":"C6H4Cl2O","SMILES":"OC1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H","InChIKey":"HFZWRUODUSTPEG-UHFFFAOYSA-N","Average Mass":163,"Monoisotopic Mass":161.96392}
{"CAS":"99-54-7","Substance Name":"3,4-Dichloronitrobenzene","IUPAC Name":"1,2-Dichloro-4-nitrobenzene","Molecular Formula":"C6H3Cl2NO2","SMILES":"[O-][N+](=O)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H","InChIKey":"NTBYINQTYWZXLH-UHFFFAOYSA-N","Average Mass":192,"Monoisotopic Mass":190.95408}
{"CAS":"134959-50-5","Substance Name":"Anthracen-9-yl(2-methyl-1-(2-(morpholin-4-yl)ethyl)-1H-indol-3-yl)methanone","Molecular Formula":"C30H28N2O2","SMILES":"CC1=C(C(=O)C2=C3C=CC=CC3=CC3=CC=CC=C23)C2=CC=CC=C2N1CCN1CCOCC1","InChI":"InChI=1S/C30H28N2O2/c1-21-28(26-12-6-7-13-27(26)32(21)15-14-31-16-18-34-19-17-31)30(33)29-24-10-4-2-8-22(24)20-23-9-3-5-11-25(23)29/h2-13,20H,14-19H2,1H3","InChIKey":"JMOBMHYQLPPCKP-UHFFFAOYSA-N","Average Mass":448.566,"Monoisotopic Mass":448.21508}
{"CAS":"1622-62-4","Substance Name":"Flunitrazepam","IUPAC Name":"5-(2-Fluorophenyl)-1-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H12FN3O3","SMILES":"CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F","InChI":"InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3","InChIKey":"PPTYJKAXVCCBDU-UHFFFAOYSA-N","Average Mass":313.288,"Monoisotopic Mass":313.08627}
{"CAS":"5384-21-4","Substance Name":"Bis(3,5-dimethyl-4-hydroxyphenyl)methane","IUPAC Name":"4,4'-Methylenebis(2,6-dimethylphenol)","Molecular Formula":"C17H20O2","SMILES":"CC1=CC(CC2=CC(C)=C(O)C(C)=C2)=CC(C)=C1O","InChI":"InChI=1S/C17H20O2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8,18-19H,9H2,1-4H3","InChIKey":"AZZWZMUXHALBCQ-UHFFFAOYSA-N","Average Mass":256.345,"Monoisotopic Mass":256.14633}
{"CAS":"5814-93-7","Substance Name":"3-(1H-indol-3-yl)propanamide","IUPAC Name":"3-(1H-Indol-3-yl)propanamide","Molecular Formula":"C11H12N2O","SMILES":"NC(=O)CCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C11H12N2O/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2,(H2,12,14)","InChIKey":"OTVHXWFANORBAK-UHFFFAOYSA-N","Average Mass":188.23,"Monoisotopic Mass":188.09496}
{"CAS":"55604-87-0","Substance Name":"Quinolacetic acid","IUPAC Name":"(1-Hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid","Molecular Formula":"C8H8O4","SMILES":"OC(=O)CC1(O)C=CC(=O)C=C1","InChI":"InChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11)","InChIKey":"RFJUCKOEXRTZPN-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"63958-90-7","Substance Name":"Nonathymulin","IUPAC Name":"5-Oxo-L-prolyl-L-alanyl-L-lysyl-L-seryl-L-glutaminylglycylglycyl-L-seryl-L-asparagine","Molecular Formula":"C33H54N12O15","SMILES":"C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(O)=O","InChI":"InChI=1S/C33H54N12O15/c1-15(39-29(55)18-6-8-24(50)40-18)27(53)42-16(4-2-3-9-34)30(56)45-21(14-47)32(58)43-17(5-7-22(35)48)28(54)38-11-25(51)37-12-26(52)41-20(13-46)31(57)44-19(33(59)60)10-23(36)49/h15-21,46-47H,2-14,34H2,1H3,(H2,35,48)(H2,36,49)(H,37,51)(H,38,54)(H,39,55)(H,40,50)(H,41,52)(H,42,53)(H,43,58)(H,44,57)(H,45,56)(H,59,60)/t15-,16-,17-,18-,19-,20-,21-/m0/s1","InChIKey":"LIFNDDBLJFPEAN-BPSSIEEOSA-N","Average Mass":858.864,"Monoisotopic Mass":858.38316}
{"CAS":"156765-33-2","Substance Name":"Aviculin","Molecular Formula":"C26H34O10","SMILES":"COC1=C(O)C=C2[C@@H]([C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C26H34O10/c1-12-23(30)24(31)25(32)26(36-12)35-11-17-15(10-27)6-14-8-21(34-3)19(29)9-16(14)22(17)13-4-5-18(28)20(7-13)33-2/h4-5,7-9,12,15,17,22-32H,6,10-11H2,1-3H3/t12-,15-,17-,22-,23-,24+,25+,26+/m0/s1","InChIKey":"FPJFPMQEUVMUKU-CDDCGRQRSA-N","Average Mass":506.548,"Monoisotopic Mass":506.2152}
{"CAS":"51-77-4","Substance Name":"Gefarnate","IUPAC Name":"(2E)-3,7-Dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate","Molecular Formula":"C27H44O2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CCC(=O)OC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+","InChIKey":"ZPACYDRSPFRDHO-ROBAGEODSA-N","Average Mass":400.647,"Monoisotopic Mass":400.33413}
{"CAS":"88048-28-6","Substance Name":"N-Methyl-N-(1-methylethyl)-5H-1,3-dioxolo[4,5-f]indole-7-ethanamine","Molecular Formula":"C15H20N2O2","SMILES":"CC(C)N(C)CCC1=CNC2=C1C=C1OCOC1=C2","InChI":"InChI=1S/C15H20N2O2/c1-10(2)17(3)5-4-11-8-16-13-7-15-14(6-12(11)13)18-9-19-15/h6-8,10,16H,4-5,9H2,1-3H3","InChIKey":"OZKGXOZBACDFIQ-UHFFFAOYSA-N","Average Mass":260.337,"Monoisotopic Mass":260.15248}
{"CAS":"428863-50-7","Substance Name":"Certolizumab pegol"}
{"CAS":"1522-22-1","Substance Name":"1,1,1,5,5,5-Hexafluoro-2,4-pentanedione","IUPAC Name":"1,1,1,5,5,5-Hexafluoropentane-2,4-dione","Molecular Formula":"C5H2F6O2","SMILES":"FC(F)(F)C(=O)CC(=O)C(F)(F)F","InChI":"InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2","InChIKey":"QAMFBRUWYYMMGJ-UHFFFAOYSA-N","Average Mass":208.059,"Monoisotopic Mass":207.9959}
{"CAS":"825594-24-9","Substance Name":"Alazocine","IUPAC Name":"6,11-Dimethyl-3-(prop-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C17H23NO","SMILES":"CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC=C","InChI":"InChI=1/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3","InChIKey":"LGQCVMYAEFTEFN-UHFFFAOYSA-N","Average Mass":257.377,"Monoisotopic Mass":257.17796}
{"CAS":"88303-60-0","Substance Name":"Losoxantrone","IUPAC Name":"7-Hydroxy-2-{2-[(2-hydroxyethyl)amino]ethyl}-5-({2-[(2-hydroxyethyl)amino]ethyl}amino)dibenzo[cd,g]indazol-6(2H)-one","Molecular Formula":"C22H27N5O4","SMILES":"OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=C(C(O)=CC=C1)C2=O","InChI":"InChI=1S/C22H27N5O4/c28-12-9-23-6-7-25-15-4-5-16-20-19(15)22(31)18-14(2-1-3-17(18)30)21(20)26-27(16)11-8-24-10-13-29/h1-5,23-25,28-30H,6-13H2","InChIKey":"YROQEQPFUCPDCP-UHFFFAOYSA-N","Average Mass":425.489,"Monoisotopic Mass":425.2063}
{"CAS":"53-02-1","Substance Name":"Tetrahydrocortisol","IUPAC Name":"3alpha,11,17,21-Tetrahydroxy-5beta-pregnan-20-one","Molecular Formula":"C21H34O5","SMILES":"C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1","InChIKey":"AODPIQQILQLWGS-GXBDJPPSSA-N","Average Mass":366.498,"Monoisotopic Mass":366.24062}
{"CAS":"123683-33-0","Substance Name":"Piperacillin mixture with tazobactam"}
{"CAS":"2540-82-1","Substance Name":"Formothion","IUPAC Name":"S-{2-[Formyl(methyl)amino]-2-oxoethyl} O,O-dimethyl phosphorodithioate","Molecular Formula":"C6H12NO4PS2","SMILES":"COP(=S)(OC)SCC(=O)N(C)C=O","InChI":"InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3","InChIKey":"AIKKULXCBHRFOS-UHFFFAOYSA-N","Average Mass":257.26,"Monoisotopic Mass":256.99454}
{"CAS":"6815-51-6","Substance Name":"17-(Acetyloxy)-16-methylenepregn-4-ene-3,20-dione","IUPAC Name":"16-Methylidene-3,20-dioxopregn-4-en-17-yl acetate","Molecular Formula":"C24H32O4","SMILES":"[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3/t19-,20+,21+,22+,23+,24+/m1/s1","InChIKey":"XSNMCQGNVPSIQM-CKOZHMEPSA-N","Average Mass":384.516,"Monoisotopic Mass":384.23006}
{"CAS":"840486-93-3","Substance Name":"Adipiplon","IUPAC Name":"7-{[2-(3-Fluoropyridin-2-yl)-1H-imidazol-1-yl]methyl}-2-methyl-8-propyl[1,2,4]triazolo[1,5-c]pyrimidine","Molecular Formula":"C18H18FN7","SMILES":"CCCC1=C(CN2C=CN=C2C2=C(F)C=CC=N2)N=CN2N=C(C)N=C12","InChI":"InChI=1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3","InChIKey":"UAMAIHOEGLEXSV-UHFFFAOYSA-N","Average Mass":351.389,"Monoisotopic Mass":351.16077}
{"CAS":"13569-67-0","Substance Name":"Tantalum chloride (TaCl3)","IUPAC Name":"Tantalum(3+) trichloride","Molecular Formula":"Cl3Ta","SMILES":"Cl[Ta](Cl)Cl","InChI":"InChI=1S/3ClH.Ta/h3*1H;/q;;;+3/p-3","InChIKey":"UDKRLEXYBPHRQF-UHFFFAOYSA-K","Average Mass":287.3,"Monoisotopic Mass":285.85456}
{"CAS":"1616493-44-7","Substance Name":"Chidamide","Molecular Formula":"C22H19FN4O2","SMILES":"NC1=C(NC(=O)C2=CC=C(CNC(=O)\\C=C\\C3=CC=CN=C3)C=C2)C=CC(F)=C1","InChI":"InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+","InChIKey":"SZMJVTADHFNAIS-BJMVGYQFSA-N","Average Mass":390.418,"Monoisotopic Mass":390.1492}
{"CAS":"53-42-9","Substance Name":"Etiocholanolone","IUPAC Name":"3alpha-Hydroxy-5beta-androstan-17-one","Molecular Formula":"C19H30O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O","InChI":"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1","InChIKey":"QGXBDMJGAMFCBF-BNSUEQOYSA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"99-10-5","Substance Name":"Benzoic acid, 3,5-dihydroxy-","IUPAC Name":"3,5-Dihydroxybenzoic acid","Molecular Formula":"C7H6O4","SMILES":"OC(=O)C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)","InChIKey":"UYEMGAFJOZZIFP-UHFFFAOYSA-N","Average Mass":154.121,"Monoisotopic Mass":154.02661}
{"CAS":"463-56-9","Substance Name":"Thiocyanic acid","IUPAC Name":"Thiocyanic acid","Molecular Formula":"CHNS","SMILES":"SC#N","InChI":"InChI=1S/CHNS/c2-1-3/h3H","InChIKey":"ZMZDMBWJUHKJPS-UHFFFAOYSA-N","Average Mass":59.09,"Monoisotopic Mass":58.98297}
{"CAS":"274-07-7","Substance Name":"1,3,2-Benzodioxaborole","IUPAC Name":"2H-1,3,2-Benzodioxaborole","Molecular Formula":"C6H5BO2","SMILES":"B1OC2=CC=CC=C2O1","InChI":"InChI=1S/C6H5BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4,7H","InChIKey":"CENMEJUYOOMFFZ-UHFFFAOYSA-N","Average Mass":119.91,"Monoisotopic Mass":120.03826}
{"CAS":"11105-11-6","Substance Name":"Tungstic acid","IUPAC Name":"Tris(oxido)tungsten--water (1/1)","Molecular Formula":"H2O4W","SMILES":"O.O=[W](=O)=O","InChI":"InChI=1S/H2O.3O.W/h1H2;;;;","InChIKey":"YGIGBRKGWYIGPA-UHFFFAOYSA-N","Average Mass":249.85,"Monoisotopic Mass":249.94624}
{"CAS":"38697-07-3","Substance Name":"2-Propanimine","IUPAC Name":"Propan-2-imine","Molecular Formula":"C3H7N","SMILES":"CC(C)=N","InChI":"InChI=1S/C3H7N/c1-3(2)4/h4H,1-2H3","InChIKey":"XDAGXZXKTKRFMT-UHFFFAOYSA-N","Average Mass":57.096,"Monoisotopic Mass":57.05785}
{"CAS":"13470-22-9","Substance Name":"Uranium(IV) iodide","IUPAC Name":"Uranium(4+) tetraiodide","Molecular Formula":"I4U","SMILES":"I[U](I)(I)I","InChI":"InChI=1S/4HI.U/h4*1H;/q;;;;+4/p-4","InChIKey":"PUBUIOWBJCONDZ-UHFFFAOYSA-J","Average Mass":745.64679,"Monoisotopic Mass":745.66867}
{"CAS":"3819-00-9","Substance Name":"Piperacetazine","IUPAC Name":"1-(10-{3-[4-(2-Hydroxyethyl)piperidin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one","Molecular Formula":"C24H30N2O2S","SMILES":"CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1","InChI":"InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3","InChIKey":"BTFMCMVEUCGQDX-UHFFFAOYSA-N","Average Mass":410.58,"Monoisotopic Mass":410.2028}
{"CAS":"1020315-31-4","Substance Name":"PF-04457845","IUPAC Name":"N-(Pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide","Molecular Formula":"C23H20F3N5O2","SMILES":"FC(F)(F)C1=CN=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=NN=CC=C3)=C2)C=C1","InChI":"InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)","InChIKey":"BATCTBJIJJEPHM-UHFFFAOYSA-N","Average Mass":455.441,"Monoisotopic Mass":455.15691}
{"CAS":"850032-66-5","Substance Name":"N-Ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine","IUPAC Name":"N-Ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine","Molecular Formula":"C16H24N2O","SMILES":"CCN(CCC1=CNC2=C1C=C(OC)C=C2)C(C)C","InChI":"InChI=1S/C16H24N2O/c1-5-18(12(2)3)9-8-13-11-17-16-7-6-14(19-4)10-15(13)16/h6-7,10-12,17H,5,8-9H2,1-4H3","InChIKey":"VVEQXDHSGNBFLZ-UHFFFAOYSA-N","Average Mass":260.381,"Monoisotopic Mass":260.18886}
{"CAS":"645-49-8","Substance Name":"cis-Stilbene","IUPAC Name":"1,1'-[(Z)-Ethene-1,2-diyl]dibenzene","Molecular Formula":"C14H12","SMILES":"C(=C\\C1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11-","InChIKey":"PJANXHGTPQOBST-QXMHVHEDSA-N","Average Mass":180.25,"Monoisotopic Mass":180.0939}
{"CAS":"8049-47-6","Substance Name":"Pancreatin"}
{"CAS":"1121-22-8","Substance Name":"trans-1,2-Diaminocyclohexane","IUPAC Name":"(1R,2R)-Cyclohexane-1,2-diamine","Molecular Formula":"C6H14N2","SMILES":"N[C@@H]1CCCC[C@H]1N","InChI":"InChI=1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/s2","InChIKey":"SSJXIUAHEKJCMH-IOMOGOHMNA-N","Average Mass":114.192,"Monoisotopic Mass":114.1157}
{"CAS":"3533-47-9","Substance Name":"Psilostachyin A","IUPAC Name":"(2'R,3aS,6S,8S,8aR)-8-Hydroxy-6,8-dimethyl-3-methylidenehexahydrospiro[cyclohepta[b]furan-7,2'-oxolane]-2,5'(3H)-dione","Molecular Formula":"C15H20O5","SMILES":"C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@](C)(O)[C@@]11CCC(=O)O1","InChI":"InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1","InChIKey":"IRPFOXRBPHCCTG-JISBIHODSA-N","Average Mass":280.32,"Monoisotopic Mass":280.13107}
{"CAS":"20461-54-5","Substance Name":"iodide ion","IUPAC Name":"Iodide","Molecular Formula":"I","SMILES":"[I-]","InChI":"InChI=1S/HI/h1H/p-1","InChIKey":"XMBWDFGMSWQBCA-UHFFFAOYSA-M","Average Mass":126.90502,"Monoisotopic Mass":126.90502}
{"CAS":"2418-52-2","Substance Name":"D-Threitol","Molecular Formula":"C4H10O4","SMILES":"OC[C@@H](O)[C@H](O)CO","InChI":"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1","InChIKey":"UNXHWFMMPAWVPI-QWWZWVQMSA-N","Average Mass":122.12,"Monoisotopic Mass":122.05791}
{"CAS":"2595-98-4","Substance Name":"D(+)-Talose","IUPAC Name":"D-Talose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1","InChIKey":"GZCGUPFRVQAUEE-KAZBKCHUSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"469-21-6","Substance Name":"Doxylamine","IUPAC Name":"N,N-Dimethyl-2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethan-1-amine","Molecular Formula":"C17H22N2O","SMILES":"CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1","InChI":"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3","InChIKey":"HCFDWZZGGLSKEP-UHFFFAOYSA-N","Average Mass":270.376,"Monoisotopic Mass":270.17321}
{"CAS":"1032350-13-2","Substance Name":"MK-2206","IUPAC Name":"8-[4-(1-Aminocyclobutyl)phenyl]-9-phenyl[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one","Molecular Formula":"C25H21N5O","SMILES":"NC1(CCC1)C1=CC=C(C=C1)C1=NC2=C(C=C1C1=CC=CC=C1)C1=NNC(=O)N1C=C2","InChI":"InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)","InChIKey":"ULDXWLCXEDXJGE-UHFFFAOYSA-N","Average Mass":407.477,"Monoisotopic Mass":407.17461}
{"CAS":"7790-89-8","Substance Name":"Chlorine monofluoride","Molecular Formula":"ClF","SMILES":"FCl","InChI":"InChI=1S/ClF/c1-2","InChIKey":"OMRRUNXAWXNVFW-UHFFFAOYSA-N","Average Mass":54.45,"Monoisotopic Mass":53.96726}
{"CAS":"120511-73-1","Substance Name":"Anastrozole","IUPAC Name":"2,2'-{5-[(1H-1,2,4-Triazol-1-yl)methyl]-1,3-phenylene}bis(2-methylpropanenitrile)","Molecular Formula":"C17H19N5","SMILES":"CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N","InChI":"InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3","InChIKey":"YBBLVLTVTVSKRW-UHFFFAOYSA-N","Average Mass":293.374,"Monoisotopic Mass":293.16405}
{"CAS":"NOCAS_1030381","Substance Name":"Farinamycin","Molecular Formula":"C21H19N5O7","SMILES":"NC(=O)C1=C(N)[C@@H](O)[C@H](O)[C@@H](NC2=C(O)C=CC(=C2)C2=NC(=O)C3=CC=CC(O)=C3N2)C1=O","InChI":"InChI=1S/C21H19N5O7/c22-13-12(19(23)32)16(29)15(18(31)17(13)30)24-9-6-7(4-5-10(9)27)20-25-14-8(21(33)26-20)2-1-3-11(14)28/h1-6,15,17-18,24,27-28,30-31H,22H2,(H2,23,32)(H,25,26,33)/t15-,17+,18+/m0/s1","InChIKey":"OLYXGVRSMULUQN-CGTJXYLNSA-N","Average Mass":453.411,"Monoisotopic Mass":453.12845}
{"CAS":"207390-14-5","Substance Name":"3-Bromocytisine","Molecular Formula":"C11H13BrN2O","SMILES":"[H][C@]12CNC[C@]([H])(C1)C1=CC=C(Br)C(=O)N1C2","InChI":"InChI=1S/C11H13BrN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2/t7-,8+/m1/s1","InChIKey":"DWDCLEHDNICBMI-SFYZADRCSA-N","Average Mass":269.142,"Monoisotopic Mass":268.02113}
{"CAS":"7783-44-0","Substance Name":"Fluorine dioxide","Molecular Formula":"F2O2","SMILES":"FOOF","InChI":"InChI=1S/F2O2/c1-3-4-2","InChIKey":"REAOZOPEJGPVCB-UHFFFAOYSA-N","Average Mass":69.995,"Monoisotopic Mass":69.98664}
{"CAS":"511-08-0","Substance Name":"Ergocristine","IUPAC Name":"5'alpha-Benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman","Molecular Formula":"C35H39N5O5","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C","InChI":"InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1","InChIKey":"HEFIYUQVAZFDEE-MKTPKCENSA-N","Average Mass":609.727,"Monoisotopic Mass":609.29512}
{"CAS":"170858-33-0","Substance Name":"Sonepiprazole","IUPAC Name":"4-(4-{2-[(1S)-3,4-Dihydro-1H-2-benzopyran-1-yl]ethyl}piperazin-1-yl)benzene-1-sulfonamide","Molecular Formula":"C21H27N3O3S","SMILES":"NS(=O)(=O)C1=CC=C(C=C1)N1CCN(CC[C@@H]2OCCC3=CC=CC=C23)CC1","InChI":"InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)/t21-/m0/s1","InChIKey":"WNUQCGWXPNGORO-NRFANRHFSA-N","Average Mass":401.53,"Monoisotopic Mass":401.17731}
{"CAS":"51-35-4","Substance Name":"Hydroxyproline","IUPAC Name":"(4R)-4-Hydroxy-L-proline","Molecular Formula":"C5H9NO3","SMILES":"O[C@H]1CN[C@@H](C1)C(O)=O","InChI":"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1","InChIKey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","Average Mass":131.131,"Monoisotopic Mass":131.05824}
{"CAS":"12068-69-8","Substance Name":"Bismuth selenide (Bi2Se3)","IUPAC Name":"Dibismaselenane-1,3-diselone","Molecular Formula":"Bi2Se3","SMILES":"[Se]=[Bi][Se][Bi]=[Se]","InChI":"InChI=1S/2Bi.3Se","InChIKey":"OMEPJWROJCQMMU-UHFFFAOYSA-N","Average Mass":654.874,"Monoisotopic Mass":657.71037}
{"CAS":"124-73-2","Substance Name":"1,2-Dibromotetrafluoroethane","IUPAC Name":"1,2-Dibromo-1,1,2,2-tetrafluoroethane","Molecular Formula":"C2Br2F4","SMILES":"FC(F)(Br)C(F)(F)Br","InChI":"InChI=1S/C2Br2F4/c3-1(5,6)2(4,7)8","InChIKey":"KVBKAPANDHPRDG-UHFFFAOYSA-N","Average Mass":259.824,"Monoisotopic Mass":257.83029}
{"CAS":"25717-80-0","Substance Name":"Molsidomine","IUPAC Name":"N-(Ethoxycarbonyl)-3-(morpholin-4-yl)-1,2,3-oxadiazol-3-ium-5-aminide","Molecular Formula":"C9H14N4O4","SMILES":"CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1","InChI":"InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3","InChIKey":"XLFWDASMENKTKL-UHFFFAOYSA-N","Average Mass":242.235,"Monoisotopic Mass":242.10151}
{"CAS":"1373918-64-9","Substance Name":"5-MeO-MALT","Molecular Formula":"C15H20N2O","SMILES":"COC1=CC=C2NC=C(CCN(C)CC=C)C2=C1","InChI":"InChI=1S/C15H20N2O/c1-4-8-17(2)9-7-12-11-16-15-6-5-13(18-3)10-14(12)15/h4-6,10-11,16H,1,7-9H2,2-3H3","InChIKey":"AJHGTCBMUIJSQL-UHFFFAOYSA-N","Average Mass":244.338,"Monoisotopic Mass":244.15756}
{"CAS":"1417701-55-3","Substance Name":"Mallotojaponin B","Molecular Formula":"C25H30O8","SMILES":"COC1=C(CC2=C(OC)C(CC=C(C)C)=C(O)C(C(C)=O)=C2O)C(O)=C(C(C)=O)C(O)=C1C","InChI":"InChI=1S/C25H30O8/c1-11(2)8-9-15-21(29)19(14(5)27)23(31)17(25(15)33-7)10-16-22(30)18(13(4)26)20(28)12(3)24(16)32-6/h8,28-31H,9-10H2,1-7H3","InChIKey":"WVPDRBVWCPPZIR-UHFFFAOYSA-N","Average Mass":458.507,"Monoisotopic Mass":458.19407}
{"CAS":"29536-44-5","Substance Name":"Eupatolitin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O8","SMILES":"COC1=C(OC)C(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3","InChIKey":"WYKWHSPRHPZRCR-UHFFFAOYSA-N","Average Mass":346.291,"Monoisotopic Mass":346.06887}
{"CAS":"129453-61-8","Substance Name":"Fulvestrant","IUPAC Name":"7alpha-[9-(4,4,5,5,5-Pentafluoropentane-1-sulfinyl)nonyl]estra-1,3,5(10)-triene-3,17beta-diol","Molecular Formula":"C32H47F5O3S","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1","InChIKey":"VWUXBMIQPBEWFH-WCCTWKNTSA-N","Average Mass":606.78,"Monoisotopic Mass":606.31661}
{"CAS":"142583-61-7","Substance Name":"Policosanol"}
{"CAS":"NOCAS_1020123","Substance Name":"Bacillus anthracis"}
{"CAS":"22959-81-5","Substance Name":"1,2-Dihydro-1-hydroxy-2-[(4-methylphenyl)sulfonyl]-2,3,1-benzodiazaborine","IUPAC Name":"2-(4-Methylbenzene-1-sulfonyl)-2,3,1-benzodiazaborinin-1(2H)-ol","Molecular Formula":"C14H13BN2O3S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)N1N=CC2=CC=CC=C2B1O","InChI":"InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3","InChIKey":"UQIDNSKBUXCODH-UHFFFAOYSA-N","Average Mass":300.14,"Monoisotopic Mass":300.07399}
{"CAS":"52431-74-0","Substance Name":"1,3,8-Trihydroxyanthracene-9,10-dione","IUPAC Name":"1,3,8-Trihydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O5","SMILES":"OC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O","InChI":"InChI=1S/C14H8O5/c15-6-4-8-12(10(17)5-6)14(19)11-7(13(8)18)2-1-3-9(11)16/h1-5,15-17H","InChIKey":"VVEKCQAFOLKNKB-UHFFFAOYSA-N","Average Mass":256.213,"Monoisotopic Mass":256.03717}
{"CAS":"NOCAS_1045251","Substance Name":"Eletefine","Molecular Formula":"C19H19NO5","SMILES":"COC1=C(OC)C2=C3C(=NC=C2)\\C2=C\\CC(O)C\\C=C(/O2)C3=C1OC","InChI":"InChI=1/C19H19NO5/c1-22-17-11-8-9-20-16-13-7-5-10(21)4-6-12(25-13)15(14(11)16)18(23-2)19(17)24-3/h6-10,21H,4-5H2,1-3H3/b12-6-,13-7-","InChIKey":"LRIBDPPXLMPCHW-QXFGSWAMNA-N","Average Mass":341.363,"Monoisotopic Mass":341.12632}
{"CAS":"533884-10-5","Substance Name":"SERBA-2","Molecular Formula":"C18H18O3","SMILES":"OC1=CC=C(C=C1)[C@H]1OC2=C(C=C(O)C=C2)[C@H]2CCC[C@@H]12","InChI":"InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m0/s1","InChIKey":"XIESSJVMWNJCGZ-HDMKZQKVSA-N","Average Mass":282.339,"Monoisotopic Mass":282.12559}
{"CAS":"NOCAS_1336122","Substance Name":"Platinum fulminate [Pt(CNO)2]"}
{"CAS":"126-06-7","Substance Name":"3-Bromo-1-chloro-5,5-dimethylhydantoin","IUPAC Name":"3-Bromo-1-chloro-5,5-dimethylimidazolidine-2,4-dione","Molecular Formula":"C5H6BrClN2O2","SMILES":"CC1(C)N(Cl)C(=O)N(Br)C1=O","InChI":"InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3","InChIKey":"PQRDTUFVDILINV-UHFFFAOYSA-N","Average Mass":241.47,"Monoisotopic Mass":239.93012}
{"CAS":"79558-09-1","Substance Name":"4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid","IUPAC Name":"{4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid","Molecular Formula":"C22H26O7","SMILES":"CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O","InChI":"InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)","InChIKey":"HBBVCKCCQCQCTJ-UHFFFAOYSA-N","Average Mass":402.443,"Monoisotopic Mass":402.16785}
{"CAS":"7787-36-2","Substance Name":"Barium permanganate","IUPAC Name":"Barium bis[tetraoxidomanganate(1-)]","Molecular Formula":"BaMn2O8","SMILES":"[Ba++].[O-][Mn](=O)(=O)=O.[O-][Mn](=O)(=O)=O","InChI":"InChI=1S/Ba.2Mn.8O/q+2;;;;;;;;;2*-1","InChIKey":"YFFSWKZRTPVKSO-UHFFFAOYSA-N","Average Mass":375.195,"Monoisotopic Mass":375.74065}
{"CAS":"84852-15-3","Substance Name":"4-Nonylphenol, branched"}
{"CAS":"1199-85-5","Substance Name":"p-Chlormethamphetamine","IUPAC Name":"1-(4-Chlorophenyl)-N-methylpropan-2-amine","Molecular Formula":"C10H14ClN","SMILES":"CNC(C)CC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C10H14ClN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3","InChIKey":"XXLWNLKEOWWHDC-UHFFFAOYSA-N","Average Mass":183.68,"Monoisotopic Mass":183.08148}
{"CAS":"296-35-5","Substance Name":"Hexaaza-18-crown-6","IUPAC Name":"1,4,7,10,13,16-Hexaazacyclooctadecane","Molecular Formula":"C12H30N6","SMILES":"C1CNCCNCCNCCNCCNCCN1","InChI":"InChI=1S/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2","InChIKey":"RVJABZUDCPZPPM-UHFFFAOYSA-N","Average Mass":258.414,"Monoisotopic Mass":258.2532}
{"CAS":"4956-37-0","Substance Name":"Estradiol enanthate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl heptanoate","Molecular Formula":"C25H36O3","SMILES":"CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]12C","InChI":"InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1","InChIKey":"RFWTZQAOOLFXAY-BZDYCCQFSA-N","Average Mass":384.56,"Monoisotopic Mass":384.26644}
{"CAS":"87413-09-0","Substance Name":"Triacetoxyperiodinane","IUPAC Name":"1,1,1-Tris(acetyloxy)-1lambda~5~,2-benziodoxol-3(1H)-one","Molecular Formula":"C13H13IO8","SMILES":"CC(=O)O[I]1(OC(C)=O)(OC(C)=O)OC(=O)C2=CC=CC=C12","InChI":"InChI=1S/C13H13IO8/c1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14/h4-7H,1-3H3","InChIKey":"NKLCNNUWBJBICK-UHFFFAOYSA-N","Average Mass":424.143,"Monoisotopic Mass":423.96551}
{"CAS":"72-19-5","Substance Name":"L-Threonine","IUPAC Name":"L-Threonine","Molecular Formula":"C4H9NO3","SMILES":"C[C@@H](O)[C@H](N)C(O)=O","InChI":"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","InChIKey":"AYFVYJQAPQTCCC-GBXIJSLDSA-N","Average Mass":119.12,"Monoisotopic Mass":119.05824}
{"CAS":"1524-88-5","Substance Name":"Flurandrenolide","IUPAC Name":"(4aR,4bS,6aS,6bS,9aR,10aS,10bS,12S)-12-Fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol\n-2-one","Molecular Formula":"C24H33FO6","SMILES":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","InChI":"InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1","InChIKey":"POPFMWWJOGLOIF-XWCQMRHXSA-N","Average Mass":436.52,"Monoisotopic Mass":436.22612}
{"CAS":"59756-60-4","Substance Name":"1-Methyl-3-phenyl-5-(3-(trifluoromethyl)phenyl)-4-pyridone","IUPAC Name":"1-Methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4(1H)-one","Molecular Formula":"C19H14F3NO","SMILES":"CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1","InChI":"InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3","InChIKey":"YWBVHLJPRPCRSD-UHFFFAOYSA-N","Average Mass":329.322,"Monoisotopic Mass":329.10275}
{"CAS":"1120-58-7","Substance Name":"Cyclopentyne","IUPAC Name":"Cyclopentyne","Molecular Formula":"C5H6","SMILES":"C1CC#CC1","InChI":"InChI=1S/C5H6/c1-2-4-5-3-1/h1-3H2","InChIKey":"CPGPQFYAGKHQTB-UHFFFAOYSA-N","Average Mass":66.103,"Monoisotopic Mass":66.04695}
{"CAS":"142-91-6","Substance Name":"Hexadecanoic acid, 1-methylethyl ester","IUPAC Name":"Propan-2-yl hexadecanoate","Molecular Formula":"C19H38O2","SMILES":"CCCCCCCCCCCCCCCC(=O)OC(C)C","InChI":"InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3","InChIKey":"XUGNVMKQXJXZCD-UHFFFAOYSA-N","Average Mass":298.511,"Monoisotopic Mass":298.28718}
{"CAS":"98-00-0","Substance Name":"Furfuryl alcohol","IUPAC Name":"(Furan-2-yl)methanol","Molecular Formula":"C5H6O2","SMILES":"OCC1=CC=CO1","InChI":"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","InChIKey":"XPFVYQJUAUNWIW-UHFFFAOYSA-N","Average Mass":98.101,"Monoisotopic Mass":98.03678}
{"CAS":"20287-37-0","Substance Name":"7-Chloro-4-oxo-2-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide","IUPAC Name":"7-Chloro-4-oxo-2-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide","Molecular Formula":"C14H12ClN3O3S","SMILES":"NS(=O)(=O)C1=CC2=C(NC(NC2=O)C2=CC=CC=C2)C=C1Cl","InChI":"InChI=1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)","InChIKey":"DBDTUXMDTSTPQZ-UHFFFAOYSA-N","Average Mass":337.78,"Monoisotopic Mass":337.02879}
{"CAS":"12179-14-5","Substance Name":"Sodium zinc hydroxide (Na2Zn(OH)4)","IUPAC Name":"Sodium zinc hydroxide (2/1/4)","Molecular Formula":"H4Na2O4Zn","SMILES":"[OH-].[OH-].[OH-].[OH-].[Na+].[Na+].[Zn++]","InChI":"InChI=1S/2Na.4H2O.Zn/h;;4*1H2;/q2*+1;;;;;+2/p-4","InChIKey":"HVTHJRMZXBWFNE-UHFFFAOYSA-J","Average Mass":179.39,"Monoisotopic Mass":177.91964}
{"CAS":"269055-15-4","Substance Name":"Etravirine","IUPAC Name":"4-{[6-Amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy}-3,5-dimethylbenzonitrile","Molecular Formula":"C20H15BrN6O","SMILES":"CC1=CC(=CC(C)=C1OC1=NC(NC2=CC=C(C=C2)C#N)=NC(N)=C1Br)C#N","InChI":"InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)","InChIKey":"PYGWGZALEOIKDF-UHFFFAOYSA-N","Average Mass":435.285,"Monoisotopic Mass":434.04907}
{"CAS":"1314-24-5","Substance Name":"Phosphorus oxide (P2O3)","IUPAC Name":"Diphosphoxane-1,3-dione","Molecular Formula":"O3P2","SMILES":"O=POP=O","InChI":"InChI=1S/O3P2/c1-4-3-5-2","InChIKey":"XDJWZONZDVNKDU-UHFFFAOYSA-N","Average Mass":109.945,"Monoisotopic Mass":109.93227}
{"CAS":"23633-63-8","Substance Name":"1-Androsterone","IUPAC Name":"3beta-Hydroxy-5alpha-androst-1-en-17-one","Molecular Formula":"C19H28O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)C=C[C@]34C)[C@@H]1CCC2=O","InChI":"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-16,20H,3-6,8,10-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1","InChIKey":"DYMROBVXGSLPAY-LUJOEAJASA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"308067-63-2","Substance Name":"Interferon-alpha"}
{"CAS":"15635-87-7","Substance Name":"Iridium acetylacetonate","IUPAC Name":"Iridium(3+) tris(2,4-dioxopentan-3-ide)","Molecular Formula":"C15H21IrO6","SMILES":"[Ir+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Ir/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"BLVXYOWATGKJHQ-UHFFFAOYSA-N","Average Mass":489.544,"Monoisotopic Mass":490.09674}
{"CAS":"7440-50-8","Substance Name":"Copper","IUPAC Name":"Copper","Molecular Formula":"Cu","SMILES":"[Cu]","InChI":"InChI=1S/Cu","InChIKey":"RYGMFSIKBFXOCR-UHFFFAOYSA-N","Average Mass":63.546,"Monoisotopic Mass":62.9296}
{"CAS":"138199-51-6","Substance Name":"2-Amino-2-(1H-1,2,3,4-tetrazol-5-yl)acetic acid","IUPAC Name":"Amino(1H-tetrazol-5-yl)acetic acid","Molecular Formula":"C3H5N5O2","SMILES":"NC(C(O)=O)C1=NN=NN1","InChI":"InChI=1/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H,9,10)(H,5,6,7,8)","InChIKey":"UKBRUIZWQZHXFL-UHFFFAOYSA-N","Average Mass":143.106,"Monoisotopic Mass":143.04432}
{"CAS":"4117-12-8","Substance Name":"Panaxynol","IUPAC Name":"(3R,9Z)-Heptadeca-1,9-diene-4,6-diyn-3-ol","Molecular Formula":"C17H24O","SMILES":"CCCCCCC\\C=C/CC#CC#C[C@H](O)C=C","InChI":"InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1","InChIKey":"UGJAEDFOKNAMQD-QXPKXGMISA-N","Average Mass":244.378,"Monoisotopic Mass":244.18272}
{"CAS":"94-91-7","Substance Name":"N,N′-Disalicylidene-1,2-diaminopropane","IUPAC Name":"2,2'-[Propane-1,2-diylbis(azanylylidenemethanylylidene)]diphenol","Molecular Formula":"C17H18N2O2","SMILES":"CC(CN=CC1=CC=CC=C1O)N=CC1=CC=CC=C1O","InChI":"InChI=1/C17H18N2O2/c1-13(19-12-15-7-3-5-9-17(15)21)10-18-11-14-6-2-4-8-16(14)20/h2-9,11-13,20-21H,10H2,1H3","InChIKey":"RURPJGZXBHYNEM-UHFFFAOYSA-N","Average Mass":282.343,"Monoisotopic Mass":282.13683}
{"CAS":"102-71-6","Substance Name":"Triethanolamine","IUPAC Name":"2,2',2''-Nitrilotri(ethan-1-ol)","Molecular Formula":"C6H15NO3","SMILES":"OCCN(CCO)CCO","InChI":"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2","InChIKey":"GSEJCLTVZPLZKY-UHFFFAOYSA-N","Average Mass":149.19,"Monoisotopic Mass":149.10519}
{"CAS":"151435-51-7","Substance Name":"2C-Methyl-D-erythritol 2,4-cyclodiphosphate","IUPAC Name":"(6R,7S)-2,4,7-Trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2lambda~5~,4lambda~5~-trioxadiphosphocane-2,4-dione","Molecular Formula":"C5H12O9P2","SMILES":"C[C@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@@H]1O","InChI":"InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m0/s1","InChIKey":"SFRQRNJMIIUYDI-CRCLSJGQSA-N","Average Mass":278.09,"Monoisotopic Mass":277.99566}
{"CAS":"2236-31-9","Substance Name":"Estriol tripropionate","IUPAC Name":"16alpha,17beta-Estra-1,3,5(10)-triene-3,16,17-triyl tripropanoate","Molecular Formula":"C27H36O6","SMILES":"CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C(C=CC(OC(=O)CC)=C4)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC","InChI":"InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1","InChIKey":"ONMZMZJEZHMWQL-REUUDLSRSA-N","Average Mass":456.579,"Monoisotopic Mass":456.25119}
{"CAS":"15120-21-5","Substance Name":"Sodium perborate","Molecular Formula":"BNaO3","SMILES":"[Na+].[O-][B](=O)=O","InChI":"InChI=1S/BO3.Na/c2-1(3)4;/q-1;+1","InChIKey":"COCNMPQZIKYBOK-UHFFFAOYSA-N","Average Mass":81.8,"Monoisotopic Mass":81.98382}
{"CAS":"56187-47-4","Substance Name":"Cefazedone","IUPAC Name":"(6R,7R)-7-[2-(3,5-Dichloro-4-oxopyridin-1(4H)-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C18H15Cl2N5O5S3","SMILES":"CC1=NN=C(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN2C=C(Cl)C(=O)C(Cl)=C2)C3=O)C(O)=O)S1","InChI":"InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1","InChIKey":"VTLCNEGVSVJLDN-MLGOLLRUSA-N","Average Mass":548.43,"Monoisotopic Mass":546.96124}
{"CAS":"317321-41-8","Substance Name":"O-1602","IUPAC Name":"(1'R,2'R)-5',6-Dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol","Molecular Formula":"C17H22O2","SMILES":"CC(=C)[C@@H]1CCC(C)=C[C@H]1C1=C(C)C=C(O)C=C1O","InChI":"InChI=1S/C17H22O2/c1-10(2)14-6-5-11(3)7-15(14)17-12(4)8-13(18)9-16(17)19/h7-9,14-15,18-19H,1,5-6H2,2-4H3/t14-,15+/m0/s1","InChIKey":"KDZOUSULXZNDJH-LSDHHAIUSA-N","Average Mass":258.361,"Monoisotopic Mass":258.16198}
{"CAS":"76610-84-9","Substance Name":"Cefbuperazone","Molecular Formula":"C22H29N9O9S2","SMILES":"[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)[C@H](C)O)OC)C(O)=O","InChI":"InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1","InChIKey":"SMSRCGPDNDCXFR-CYWZMYCQSA-N","Average Mass":627.65,"Monoisotopic Mass":627.15297}
{"CAS":"77967-17-0","Substance Name":"(m-Hydroxyphenyl)trimethylammonium methyl sulfate, dimethyl phosphate","IUPAC Name":"3-[(Dimethoxyphosphoryl)oxy]-N,N,N-trimethylanilinium methyl sulfate","Molecular Formula":"C12H22NO8PS","SMILES":"COS([O-])(=O)=O.COP(=O)(OC)OC1=CC=CC(=C1)[N+](C)(C)C","InChI":"InChI=1S/C11H19NO4P.CH4O4S/c1-12(2,3)10-7-6-8-11(9-10)16-17(13,14-4)15-5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1","InChIKey":"SEPBMCLYOUSLFT-UHFFFAOYSA-M","Average Mass":371.34,"Monoisotopic Mass":371.08038}
{"CAS":"71-52-3","Substance Name":"Bicarbonate","IUPAC Name":"Hydrogen carbonate","Molecular Formula":"CHO3","SMILES":"OC([O-])=O","InChI":"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1","InChIKey":"BVKZGUZCCUSVTD-UHFFFAOYSA-M","Average Mass":61.017,"Monoisotopic Mass":60.99312}
{"CAS":"84961-62-6","Substance Name":"Extract of tamarind"}
{"CAS":"1961-77-9","Substance Name":"Chlormadinone","IUPAC Name":"6-Chloro-17-hydroxypregna-4,6-diene-3,20-dione","Molecular Formula":"C21H27ClO3","SMILES":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1","InChIKey":"VUHJZBBCZGVNDZ-TTYLFXKOSA-N","Average Mass":362.89,"Monoisotopic Mass":362.16487}
{"CAS":"610-88-8","Substance Name":"Tenuazonic acid (tautomer)","IUPAC Name":"(5S)-3-Acetyl-5-[(2S)-butan-2-yl]-4-hydroxy-1,5-dihydro-2H-pyrrol-2-one","Molecular Formula":"C10H15NO3","SMILES":"[H][C@]1(NC(=O)C(C(C)=O)=C1O)[C@@H](C)CC","InChI":"InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1","InChIKey":"CEIZFXOZIQNICU-XNCJUZBTSA-N","Average Mass":197.234,"Monoisotopic Mass":197.10519}
{"CAS":"85563-10-6","Substance Name":"1-(4-Iodo-2,5-dimethoxyphenyl)-N,N-dimethylpropan-2-amine","IUPAC Name":"1-(4-Iodo-2,5-dimethoxyphenyl)-N,N-dimethylpropan-2-amine","Molecular Formula":"C13H20INO2","SMILES":"COC1=CC(I)=C(OC)C=C1CC(C)N(C)C","InChI":"InChI=1/C13H20INO2/c1-9(15(2)3)6-10-7-13(17-5)11(14)8-12(10)16-4/h7-9H,6H2,1-5H3","InChIKey":"XBCUSBRGRALQID-UHFFFAOYSA-N","Average Mass":349.212,"Monoisotopic Mass":349.05387}
{"CAS":"118288-08-7","Substance Name":"Lafutidine","IUPAC Name":"2-[(Furan-2-yl)methanesulfinyl]-N-[(2Z)-4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]acetamide","Molecular Formula":"C22H29N3O4S","SMILES":"O=C(CS(=O)CC1=CC=CO1)NC\\C=C/COC1=NC=CC(CN2CCCCC2)=C1","InChI":"InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-","InChIKey":"KMZQAVXSMUKBPD-DJWKRKHSSA-N","Average Mass":431.55,"Monoisotopic Mass":431.18788}
{"CAS":"7791-23-3","Substance Name":"Selenium oxychloride","IUPAC Name":"Selenous dichloride","Molecular Formula":"Cl2OSe","SMILES":"Cl[Se](Cl)=O","InChI":"InChI=1S/Cl2OSe/c1-4(2)3","InChIKey":"LIRMPIXWGWLNND-UHFFFAOYSA-N","Average Mass":165.87,"Monoisotopic Mass":165.84914}
{"CAS":"66195-31-1","Substance Name":"Ibopamine","IUPAC Name":"4-[2-(Methylamino)ethyl]-1,2-phenylene bis(2-methylpropanoate)","Molecular Formula":"C17H25NO4","SMILES":"CNCCC1=CC=C(OC(=O)C(C)C)C(OC(=O)C(C)C)=C1","InChI":"InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3","InChIKey":"WDKXLLJDNUBYCY-UHFFFAOYSA-N","Average Mass":307.39,"Monoisotopic Mass":307.17836}
{"CAS":"887375-26-0","Substance Name":"(2R)-1,1,1-Trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(((2- methylquinolin-5-yl)amino)methyl)pentan-2-ol","Molecular Formula":"C25H26F4N2O2","SMILES":"CC1=NC2=C(C=C1)C(NC[C@](O)(CC(C)(C)C1=CC(F)=CC3=C1OCC3)C(F)(F)F)=CC=C2","InChI":"InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1","InChIKey":"VJGFOYBQOIPQFY-XMMPIXPASA-N","Average Mass":462.489,"Monoisotopic Mass":462.19304}
{"CAS":"769933-79-1","Substance Name":"αlpha-Cobratoxin"}
{"CAS":"1024612-25-6","Substance Name":"3-{2-[Methyl(propan-2-yl)amino]ethyl}-1H-indol-4-yl acetate","IUPAC Name":"3-{2-[Methyl(propan-2-yl)amino]ethyl}-1H-indol-4-yl acetate","Molecular Formula":"C16H22N2O2","SMILES":"CC(C)N(C)CCC1=CNC2=C1C(OC(C)=O)=CC=C2","InChI":"InChI=1S/C16H22N2O2/c1-11(2)18(4)9-8-13-10-17-14-6-5-7-15(16(13)14)20-12(3)19/h5-7,10-11,17H,8-9H2,1-4H3","InChIKey":"CIDMXLOVFPIHDS-UHFFFAOYSA-N","Average Mass":274.364,"Monoisotopic Mass":274.16813}
{"CAS":"4197-25-5","Substance Name":"C.I. Solvent Black 3","IUPAC Name":"2,2-Dimethyl-6-{[4-(phenyldiazenyl)naphthalen-1-yl]diazenyl}-2,3-dihydro-1H-perimidine","Molecular Formula":"C29H24N6","SMILES":"CC1(C)NC2=CC=CC3=C(C=CC(N1)=C23)N=NC1=C2C=CC=CC2=C(C=C1)N=NC1=CC=CC=C1","InChI":"InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3","InChIKey":"YCUVUDODLRLVIC-UHFFFAOYSA-N","Average Mass":456.553,"Monoisotopic Mass":456.20625}
{"CAS":"86-73-7","Substance Name":"Fluorene","IUPAC Name":"9H-Fluorene","Molecular Formula":"C13H10","SMILES":"C1C2=C(C=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2","InChIKey":"NIHNNTQXNPWCJQ-UHFFFAOYSA-N","Average Mass":166.223,"Monoisotopic Mass":166.07825}
{"CAS":"38194-50-2","Substance Name":"Sulindac","IUPAC Name":"[(1E)-5-Fluoro-1-{[4-(methanesulfinyl)phenyl]methylidene}-2-methyl-1H-inden-3-yl]acetic acid","Molecular Formula":"C20H17FO3S","SMILES":"CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)\\C1=C/C1=CC=C(C=C1)S(C)=O","InChI":"InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-","InChIKey":"MLKXDPUZXIRXEP-MFOYZWKCSA-N","Average Mass":356.41,"Monoisotopic Mass":356.08824}
{"CAS":"152783-29-4","Substance Name":"rel-(+)-1-[(1R,2S,3S,5S)-8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-yl]-1-propanone","IUPAC Name":"1-[(1R,2S,3S,5S)-8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one","Molecular Formula":"C18H25NO","SMILES":"CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(C)C=C1)N2C","InChI":"InChI=1/C18H25NO/c1-4-17(20)18-15(13-7-5-12(2)6-8-13)11-14-9-10-16(18)19(14)3/h5-8,14-16,18H,4,9-11H2,1-3H3/t14-,15+,16+,18-/s2","InChIKey":"PZEAJTAVRYLBTK-PYITWHCONA-N","Average Mass":271.404,"Monoisotopic Mass":271.19361}
{"CAS":"15663-27-1","Substance Name":"Cisplatin","IUPAC Name":"Diammine(dichlorido)platinum","Molecular Formula":"Cl2H6N2Pt","SMILES":"N.N.[Cl-].[Cl-].[Pt++]","InChI":"InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2","InChIKey":"LXZZYRPGZAFOLE-UHFFFAOYSA-L","Average Mass":300.05,"Monoisotopic Mass":298.9556}
{"CAS":"800-22-6","Substance Name":"Chloracizine","IUPAC Name":"1-(2-Chloro-10H-phenothiazin-10-yl)-3-(diethylamino)propan-1-one","Molecular Formula":"C19H21ClN2OS","SMILES":"CCN(CC)CCC(=O)N1C2=CC=CC=C2SC2=CC=C(Cl)C=C12","InChI":"InChI=1S/C19H21ClN2OS/c1-3-21(4-2)12-11-19(23)22-15-7-5-6-8-17(15)24-18-10-9-14(20)13-16(18)22/h5-10,13H,3-4,11-12H2,1-2H3","InChIKey":"ZZKWNLZUYAGVOT-UHFFFAOYSA-N","Average Mass":360.9,"Monoisotopic Mass":360.10631}
{"CAS":"26471-62-5","Substance Name":"Toluene diisocyanate","Molecular Formula":"C9H6N2O2","SMILES":"C*.O=C=NC1=CC(=CC=C1)N=C=O |c:6,8,t:4,lp:2:2,4:1,11:1,13:2,m:1:9.8.6|","Average Mass":174.159,"Monoisotopic Mass":174.04293}
{"CAS":"1279034-32-0","Substance Name":"6beta-Naltrexol-d4","IUPAC Name":"17-(Cyclopropylmethyl)(5,6,7,7-~2~H_4_)-5alpha-4,5-epoxymorphinan-3,6beta,14-triol","Molecular Formula":"C20H21D4NO4","SMILES":"[2H]C1([2H])C[C@@]2(O)[C@H]3CC4=C5C(O[C@@]([2H])([C@]1([2H])O)[C@@]25CCN3CC1CC1)=C(O)C=C4","InChI":"InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1/i5D2,14D,18D","InChIKey":"JLVNEHKORQFVQJ-NCRVCFHNSA-N","Average Mass":347.447,"Monoisotopic Mass":347.20346}
{"CAS":"35356-70-8","Substance Name":"N-Acetyldehydroalanine methyl ester","IUPAC Name":"Methyl 2-acetamidoprop-2-enoate","Molecular Formula":"C6H9NO3","SMILES":"COC(=O)C(=C)NC(C)=O","InChI":"InChI=1S/C6H9NO3/c1-4(6(9)10-3)7-5(2)8/h1H2,2-3H3,(H,7,8)","InChIKey":"SMWNFFKPVLVOQQ-UHFFFAOYSA-N","Average Mass":143.142,"Monoisotopic Mass":143.05824}
{"CAS":"6262-42-6","Substance Name":"Tetrachlorocyclopropene","IUPAC Name":"1,2,3,3-Tetrachlorocycloprop-1-ene","Molecular Formula":"C3Cl4","SMILES":"ClC1=C(Cl)C1(Cl)Cl","InChI":"InChI=1S/C3Cl4/c4-1-2(5)3(1,6)7","InChIKey":"BLZOHTXDDOAASQ-UHFFFAOYSA-N","Average Mass":177.83,"Monoisotopic Mass":175.87541}
{"CAS":"183133-96-2","Substance Name":"Cabazitaxel","IUPAC Name":"4-(Acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-7beta,10beta-dimethoxy-9-oxo-4alpha,5beta-5,20-epoxytax-11-en-2alpha-yl benzoate","Molecular Formula":"C45H57NO14","SMILES":"CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C","InChI":"InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1","InChIKey":"BMQGVNUXMIRLCK-OAGWZNDDSA-N","Average Mass":835.944,"Monoisotopic Mass":835.37791}
{"CAS":"71360-45-7","Substance Name":"Chloroxymorphamine","IUPAC Name":"6beta-[Bis(2-chloroethyl)amino]-17-methyl-5alpha-4,5-epoxymorphinan-3,14-diol","Molecular Formula":"C21H28Cl2N2O3","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CC[C@H]4N(CCCl)CCCl)=C35","InChI":"InChI=1S/C21H28Cl2N2O3/c1-24-9-6-20-17-13-2-3-15(26)18(17)28-19(20)14(25(10-7-22)11-8-23)4-5-21(20,27)16(24)12-13/h2-3,14,16,19,26-27H,4-12H2,1H3/t14-,16-,19+,20+,21-/m1/s1","InChIKey":"KAFQZFNWIPBPJR-GQHLEUQBSA-N","Average Mass":427.37,"Monoisotopic Mass":426.1477}
{"CAS":"12045-25-9","Substance Name":"Boron sulfide (BS2)","Molecular Formula":"BS2","SMILES":"[B+3].[S--].[S--]","InChI":"InChI=1S/B.2S/q+3;2*-2","InChIKey":"LJWRTLQQXLRCGE-UHFFFAOYSA-N","Average Mass":74.93,"Monoisotopic Mass":74.954}
{"CAS":"29122-68-7","Substance Name":"Atenolol","IUPAC Name":"2-(4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide","Molecular Formula":"C14H22N2O3","SMILES":"CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1","InChI":"InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)","InChIKey":"METKIMKYRPQLGS-UHFFFAOYSA-N","Average Mass":266.341,"Monoisotopic Mass":266.16304}
{"CAS":"362-06-1","Substance Name":"2-Hydroxyestrone","IUPAC Name":"2,3-Dihydroxyestra-1,3,5(10)-trien-17-one","Molecular Formula":"C18H22O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3","InChI":"InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1","InChIKey":"SWINWPBPEKHUOD-JPVZDGGYSA-N","Average Mass":286.371,"Monoisotopic Mass":286.1569}
{"CAS":"2465-27-2","Substance Name":"Auramine hydrochloride","IUPAC Name":"4,4'-Carbonimidoylbis(N,N-dimethylaniline)--hydrogen chloride (1/1)","Molecular Formula":"C17H22ClN3","SMILES":"Cl.CN(C)C1=CC=C(C=C1)C(=N)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H","InChIKey":"KSCQDDRPFHTIRL-UHFFFAOYSA-N","Average Mass":303.83,"Monoisotopic Mass":303.15022}
{"CAS":"2954-50-9","Substance Name":"2-Aminotetralin","IUPAC Name":"1,2,3,4-Tetrahydronaphthalen-2-amine","Molecular Formula":"C10H13N","SMILES":"NC1CCC2=C(C1)C=CC=C2","InChI":"InChI=1/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2","InChIKey":"LCGFVWKNXLRFIF-UHFFFAOYSA-N","Average Mass":147.221,"Monoisotopic Mass":147.1048}
{"CAS":"72025-60-6","Substance Name":"Leukotriene C4","IUPAC Name":"L-gamma-Glutamyl-S-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]-L-cysteinylglycine","Molecular Formula":"C30H47N3O9S","SMILES":"CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O","InChI":"InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1","InChIKey":"GWNVDXQDILPJIG-NXOLIXFESA-N","Average Mass":625.78,"Monoisotopic Mass":625.3033}
{"CAS":"29894-35-7","Substance Name":"Polyglycerol-polyricinoleate"}
{"CAS":"79-36-7","Substance Name":"Dichloroacetyl chloride","IUPAC Name":"Dichloroacetyl chloride","Molecular Formula":"C2HCl3O","SMILES":"ClC(Cl)C(Cl)=O","InChI":"InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H","InChIKey":"FBCCMZVIWNDFMO-UHFFFAOYSA-N","Average Mass":147.38,"Monoisotopic Mass":145.9093}
{"CAS":"103-47-9","Substance Name":"2-(Cyclohexylamino)ethanesulfonic acid","IUPAC Name":"2-(Cyclohexylamino)ethane-1-sulfonic acid","Molecular Formula":"C8H17NO3S","SMILES":"OS(=O)(=O)CCNC1CCCCC1","InChI":"InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)","InChIKey":"MKWKNSIESPFAQN-UHFFFAOYSA-N","Average Mass":207.29,"Monoisotopic Mass":207.09292}
{"CAS":"NOCAS_1336219","Substance Name":"Xenon hexafluoroplatinate","Molecular Formula":"F6RhXe","SMILES":"[Xe+].F[Rh-](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Rh.Xe/h6*1H;;/q;;;;;;+5;+1/p-6","InChIKey":"TTZAWNMTTDBANS-UHFFFAOYSA-H","Average Mass":348.189,"Monoisotopic Mass":348.80007}
{"CAS":"112501-42-5","Substance Name":"Piperolactam A","IUPAC Name":"1-Hydroxy-2-methoxydibenzo[cd,f]indol-4(5H)-one","Molecular Formula":"C16H11NO3","SMILES":"COC1=C(O)C2=C3C(NC(=O)C3=C1)=CC1=CC=CC=C21","InChI":"InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)","InChIKey":"KBGNBPGXVKPRQI-UHFFFAOYSA-N","Average Mass":265.268,"Monoisotopic Mass":265.07389}
{"CAS":"13454-78-9","Substance Name":"Cesium chromate (Cs2CrO4)","IUPAC Name":"Dicaesium tetraoxidochromate(2-)","Molecular Formula":"CrCs2O4","SMILES":"[Cs+].[Cs+].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.2Cs.4O/q;2*+1;;;2*-1","InChIKey":"BROHICCPQMHYFY-UHFFFAOYSA-N","Average Mass":381.803,"Monoisotopic Mass":381.73107}
{"CAS":"80286-36-8","Substance Name":"Balanophonin","IUPAC Name":"(2E)-3-[(2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal","Molecular Formula":"C20H20O6","SMILES":"COC1=C2O[C@H]([C@H](CO)C2=CC(\\C=C\\C=O)=C1)C1=CC=C(O)C(OC)=C1","InChI":"InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m1/s1","InChIKey":"GWCSSLSMGCFIFR-GWKPYITFSA-N","Average Mass":356.374,"Monoisotopic Mass":356.12599}
{"CAS":"97-65-4","Substance Name":"Methylenebutanedioic acid","IUPAC Name":"2-Methylidenebutanedioic acid","Molecular Formula":"C5H6O4","SMILES":"OC(=O)CC(=C)C(O)=O","InChI":"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","InChIKey":"LVHBHZANLOWSRM-UHFFFAOYSA-N","Average Mass":130.099,"Monoisotopic Mass":130.02661}
{"CAS":"77517-27-2","Substance Name":"Cosmomycin B","IUPAC Name":"(1R,2R)-2-Ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethy\nlamino)-alpha-L-lyxo-hexopyranoside","Molecular Formula":"C40H53NO14","SMILES":"CC[C@@]1(O)CCC2=C([C@H]1O[C@H]1C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O1)N(C)C)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O","InChI":"InChI=1S/C40H53NO14/c1-7-40(49)14-13-21-30(36(48)32-31(34(21)46)35(47)29-20(33(32)45)9-8-10-24(29)43)39(40)55-27-15-22(41(5)6)37(18(3)51-27)54-28-16-25(44)38(19(4)52-28)53-26-12-11-23(42)17(2)50-26/h8-10,17-19,22-23,25-28,37-39,42-44,46,48-49H,7,11-16H2,1-6H3/t17-,18-,19-,22-,23-,25-,26-,27-,28-,37+,38+,39+,40+/m0/s1","InChIKey":"MYQIMJTUIOIEOX-LVWNLLCFSA-N","Average Mass":771.857,"Monoisotopic Mass":771.3466}
{"CAS":"38966-30-2","Substance Name":"Calcium 5'-O-phosphonatoguanosine","IUPAC Name":"Calcium 5'-O-phosphonatoguanosine","Molecular Formula":"C10H12CaN5O8P","SMILES":"[Ca++].NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C10H14N5O8P.Ca/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+2/p-2/t3-,5-,6-,9-;/m1./s1","InChIKey":"KAFMRSAFJZENBN-GWTDSMLYSA-L","Average Mass":401.285,"Monoisotopic Mass":401.00494}
{"CAS":"467-15-2","Substance Name":"Norcodeine","IUPAC Name":"3-Methoxy-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol","Molecular Formula":"C17H19NO3","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@H](C4)[C@]1([H])C=C[C@@H]2O","InChI":"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1","InChIKey":"HKOIXWVRNLGFOR-KOFBORESSA-N","Average Mass":285.343,"Monoisotopic Mass":285.13649}
{"CAS":"1852-73-9","Substance Name":"3N-Hexoxy-17alpha-methylandrost-3,5-dien-17beta-ol","Molecular Formula":"C26H42O2","SMILES":"CCCCCCOC1=CC2=CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1","InChI":"InChI=1S/C26H42O2/c1-5-6-7-8-17-28-20-11-14-24(2)19(18-20)9-10-21-22(24)12-15-25(3)23(21)13-16-26(25,4)27/h9,18,21-23,27H,5-8,10-17H2,1-4H3/t21-,22+,23+,24+,25+,26+/m1/s1","InChIKey":"QPBGOXFXPXMJBT-UXUCURBISA-N","Average Mass":386.62,"Monoisotopic Mass":386.31848}
{"CAS":"99-35-4","Substance Name":"1,3,5-Trinitrobenzene","IUPAC Name":"1,3,5-Trinitrobenzene","Molecular Formula":"C6H3N3O6","SMILES":"[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H","InChIKey":"UATJOMSPNYCXIX-UHFFFAOYSA-N","Average Mass":213.105,"Monoisotopic Mass":213.00218}
{"CAS":"2378384-49-5","Substance Name":"5-{[(S)-(Diphenylmethyl)sulfinyl]methyl}-1,3-thiazole","Molecular Formula":"C17H15NOS2","SMILES":"O=[S@@](CC1=CN=CS1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H15NOS2/c19-21(12-16-11-18-13-20-16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-11,13,17H,12H2/t21-/m0/s1","InChIKey":"VBBBWHDWYLUSEL-NRFANRHFSA-N","Average Mass":313.43,"Monoisotopic Mass":313.05951}
{"CAS":"119193-09-8","Substance Name":"LY-255582","Molecular Formula":"C22H35NO2","SMILES":"C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)C1=CC(O)=CC=C1","InChI":"InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1","InChIKey":"LVVHEFJXPXAUDD-BULFRSBZSA-N","Average Mass":345.527,"Monoisotopic Mass":345.26678}
{"CAS":"604-51-3","Substance Name":"Deptropine","IUPAC Name":"(1R,3r,5S)-3-[(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane","Molecular Formula":"C23H27NO","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1C2=CC=CC=C2CCC2=C1C=CC=C2","InChI":"InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20+","InChIKey":"ZWPODSUQWXAZNC-PMOLBWCYSA-N","Average Mass":333.475,"Monoisotopic Mass":333.20926}
{"CAS":"93223-46-2","Substance Name":"Syntin","IUPAC Name":"2~1~-Methyl-1~1~,2~1~:2~2~,3~1~-tercyclopropane","Molecular Formula":"C10H16","SMILES":"CC1(CC1C1CC1)C1CC1","InChI":"InChI=1S/C10H16/c1-10(8-4-5-8)6-9(10)7-2-3-7/h7-9H,2-6H2,1H3","InChIKey":"GTKAAVZEFUFXDD-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"101-31-5","Substance Name":"Hyoscyamine","IUPAC Name":"(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate","Molecular Formula":"C17H23NO3","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1","InChI":"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1","InChIKey":"RKUNBYITZUJHSG-FXUDXRNXSA-N","Average Mass":289.375,"Monoisotopic Mass":289.16779}
{"CAS":"54827-17-7","Substance Name":"3,3',5,5'-Tetramethylbenzidine","IUPAC Name":"3,3',5,5'-Tetramethyl[1,1'-biphenyl]-4,4'-diamine","Molecular Formula":"C16H20N2","SMILES":"CC1=CC(=CC(C)=C1N)C1=CC(C)=C(N)C(C)=C1","InChI":"InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3","InChIKey":"UAIUNKRWKOVEES-UHFFFAOYSA-N","Average Mass":240.35,"Monoisotopic Mass":240.16265}
{"CAS":"20229-56-5","Substance Name":"Spiraeoside","IUPAC Name":"2-Hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl beta-D-glucopyranoside","Molecular Formula":"C21H20O12","SMILES":"OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1","InChIKey":"OIUBYZLTFSLSBY-HMGRVEAOSA-N","Average Mass":464.379,"Monoisotopic Mass":464.09548}
{"CAS":"1406-05-9","Substance Name":"Penicillin"}
{"CAS":"13709-42-7","Substance Name":"Neodymium fluoride (NdF3)","IUPAC Name":"Neodymium trifluoride","Molecular Formula":"F3Nd","SMILES":"F[Nd](F)F","InChI":"InChI=1S/3FH.Nd/h3*1H;/q;;;+3/p-3","InChIKey":"XRADHEAKQRNYQQ-UHFFFAOYSA-K","Average Mass":201.237,"Monoisotopic Mass":198.90294}
{"CAS":"58-38-8","Substance Name":"Prochlorperazine","IUPAC Name":"2-Chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine","Molecular Formula":"C20H24ClN3S","SMILES":"CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1","InChI":"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3","InChIKey":"WIKYUJGCLQQFNW-UHFFFAOYSA-N","Average Mass":373.94,"Monoisotopic Mass":373.13795}
{"CAS":"247062-33-5","Substance Name":"Abaloparatide"}
{"CAS":"139-05-9","Substance Name":"Sodium cyclamate","IUPAC Name":"Sodium cyclohexylsulfamate","Molecular Formula":"C6H12NNaO3S","SMILES":"[Na+].[O-]S(=O)(=O)NC1CCCCC1","InChI":"InChI=1S/C6H13NO3S.Na/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1/p-1","InChIKey":"UDIPTWFVPPPURJ-UHFFFAOYSA-M","Average Mass":201.22,"Monoisotopic Mass":201.04356}
{"CAS":"80-12-6","Substance Name":"Tetramethylenedisulfotetramine","IUPAC Name":"2lambda~6~,6lambda~6~-Dithia-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane-2,2,6,6-tetrone","Molecular Formula":"C4H8N4O4S2","SMILES":"O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O","InChI":"InChI=1S/C4H8N4O4S2/c9-13(10)5-1-6-3-8(13)4-7(2-5)14(6,11)12/h1-4H2","InChIKey":"AGGKEGLBGGJEBZ-UHFFFAOYSA-N","Average Mass":240.25,"Monoisotopic Mass":239.9987}
{"CAS":"693-02-7","Substance Name":"1-Hexyne","IUPAC Name":"Hex-1-yne","Molecular Formula":"C6H10","SMILES":"CCCCC#C","InChI":"InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3","InChIKey":"CGHIBGNXEGJPQZ-UHFFFAOYSA-N","Average Mass":82.146,"Monoisotopic Mass":82.07825}
{"CAS":"54593-83-8","Substance Name":"Chlorethoxyfos","IUPAC Name":"O,O-Diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate","Molecular Formula":"C6H11Cl4O3PS","SMILES":"CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl","InChI":"InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3","InChIKey":"XFDJMIHUAHSGKG-UHFFFAOYSA-N","Average Mass":335.98,"Monoisotopic Mass":333.89206}
{"CAS":"18000-24-3","Substance Name":"7-Chlorokynurenic acid","IUPAC Name":"7-Chloro-4-hydroxyquinoline-2-carboxylic acid","Molecular Formula":"C10H6ClNO3","SMILES":"OC(=O)C1=CC(O)=C2C=CC(Cl)=CC2=N1","InChI":"InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)","InChIKey":"UAWVRVFHMOSAPU-UHFFFAOYSA-N","Average Mass":223.61,"Monoisotopic Mass":223.00362}
{"CAS":"645-36-3","Substance Name":"2,2-Diethoxyethanamine","IUPAC Name":"2,2-Diethoxyethan-1-amine","Molecular Formula":"C6H15NO2","SMILES":"CCOC(CN)OCC","InChI":"InChI=1S/C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3","InChIKey":"HJKLEAOXCZIMPI-UHFFFAOYSA-N","Average Mass":133.191,"Monoisotopic Mass":133.11028}
{"CAS":"20737-02-4","Substance Name":"Silver nitride","Molecular Formula":"Ag3N","SMILES":"[Ag]N([Ag])[Ag]","InChI":"InChI=1S/3Ag.N","InChIKey":"DXPMSODMTVBOKL-UHFFFAOYSA-N","Average Mass":337.612,"Monoisotopic Mass":334.71834}
{"CAS":"525582-84-7","Substance Name":"N-(4-Ethylphenyl)-2-{[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide","Molecular Formula":"C19H21N5OS","SMILES":"CCN1C(SCC(=O)NC2=CC=C(CC)C=C2)=NN=C1C1=CN=CC=C1","InChI":"InChI=1S/C19H21N5OS/c1-3-14-7-9-16(10-8-14)21-17(25)13-26-19-23-22-18(24(19)4-2)15-6-5-11-20-12-15/h5-12H,3-4,13H2,1-2H3,(H,21,25)","InChIKey":"UWCCKVJVOHTHAF-UHFFFAOYSA-N","Average Mass":367.47,"Monoisotopic Mass":367.14668}
{"CAS":"25764-09-4","Substance Name":"Praseodymium nitride (PrN)","IUPAC Name":"Nitridopraseodymium","Molecular Formula":"NPr","SMILES":"N#[Pr]","InChI":"InChI=1S/N.Pr","InChIKey":"JCWZBEIBQMTAIH-UHFFFAOYSA-N","Average Mass":154.915,"Monoisotopic Mass":154.91073}
{"CAS":"18797-80-3","Substance Name":"Corynoline, acetate (ester)","IUPAC Name":"O~11~-Acetyl-13-methylchelidonine","Molecular Formula":"C23H23NO6","SMILES":"CN1CC2=C(C=CC3=C2OCO3)[C@@]2(C)[C@H](CC3=CC4=C(OCO4)C=C3[C@@H]12)OC(C)=O","InChI":"InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1","InChIKey":"PUHCFWFODBLSAP-WWNPGLIZSA-N","Average Mass":409.438,"Monoisotopic Mass":409.15254}
{"CAS":"1391124-08-5","Substance Name":"Chibaite"}
{"CAS":"56391-56-1","Substance Name":"Netilmicin","IUPAC Name":"(1S,2S,3R,4S,6R)-4-Amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside","Molecular Formula":"C21H41N5O7","SMILES":"[H][C@]1(O[C@@H]2[C@@H](N)C[C@@H](NCC)[C@H](O[C@@]3([H])OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)OC(CN)=CC[C@H]1N","InChI":"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1","InChIKey":"CIDUJQMULVCIBT-MQDUPKMGSA-N","Average Mass":475.587,"Monoisotopic Mass":475.3006}
{"CAS":"17778-88-0","Substance Name":"Atomic Nitrogen","IUPAC Name":"Nitrogen","Molecular Formula":"N","SMILES":"[N]","InChI":"InChI=1S/N","InChIKey":"QJGQUHMNIGDVPM-UHFFFAOYSA-N","Average Mass":14.007,"Monoisotopic Mass":14.00307}
{"CAS":"1502-46-1","Substance Name":"Cyameluric acid","IUPAC Name":"1,3,4,6,7,9,9b-Heptaazaphenalene-2,5,8(1H,3H,6H)-trione","Molecular Formula":"C6H3N7O3","SMILES":"O=C1NC2=NC(=O)NC3=NC(=O)N=C(N1)N23","InChI":"InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)","InChIKey":"PBKYCCOBOHDCIT-UHFFFAOYSA-N","Average Mass":221.136,"Monoisotopic Mass":221.02974}
{"CAS":"1910-68-5","Substance Name":"Methisazone","IUPAC Name":"2-(1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazine-1-carbothioamide","Molecular Formula":"C10H10N4OS","SMILES":"CN1C(=O)C(=NNC(N)=S)C2=C1C=CC=C2","InChI":"InChI=1S/C10H10N4OS/c1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16/h2-5H,1H3,(H3,11,13,16)","InChIKey":"DLGSOJOOYHWROO-UHFFFAOYSA-N","Average Mass":234.28,"Monoisotopic Mass":234.05753}
{"CAS":"501-92-8","Substance Name":"Chavicol","IUPAC Name":"4-(Prop-2-en-1-yl)phenol","Molecular Formula":"C9H10O","SMILES":"OC1=CC=C(CC=C)C=C1","InChI":"InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2","InChIKey":"RGIBXDHONMXTLI-UHFFFAOYSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"13008-73-6","Substance Name":"Streptose","IUPAC Name":"5-Deoxy-3-C-formylpentose","Molecular Formula":"C6H10O5","SMILES":"CC(O)C(O)(C=O)C(O)C=O","InChI":"InChI=1/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3","InChIKey":"NMHIUKCEPXGTRP-UHFFFAOYNA-N","Average Mass":162.141,"Monoisotopic Mass":162.05282}
{"CAS":"59198-70-8","Substance Name":"Diflucortolone valerate","IUPAC Name":"6alpha,9-Difluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl pentanoate","Molecular Formula":"C27H36F2O5","SMILES":"[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)CCCC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1","InChIKey":"HHJIUUAMYGBVSD-YTFFSALGSA-N","Average Mass":478.577,"Monoisotopic Mass":478.25308}
{"CAS":"20574-65-6","Substance Name":"Dihydroneopterin triphosphate","Molecular Formula":"C9H16N5O13P3","SMILES":"NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1","InChI":"InChI=1/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/s2","InChIKey":"DGGUVLXVLHAAGT-CLISUWTPNA-N","Average Mass":495.17,"Monoisotopic Mass":494.99575}
{"CAS":"13040-19-2","Substance Name":"Zinc ricinoleate","IUPAC Name":"Zinc bis[(9Z,12R)-12-hydroxyoctadec-9-enoate]","Molecular Formula":"C36H66O6Zn","SMILES":"[Zn++].CCCCCC[C@@H](O)C\\C=C/CCCCCCCC([O-])=O.CCCCCC[C@@H](O)C\\C=C/CCCCCCCC([O-])=O","InChI":"InChI=1S/2C18H34O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1","InChIKey":"GAWWVVGZMLGEIW-GNNYBVKZSA-L","Average Mass":660.3,"Monoisotopic Mass":658.41508}
{"CAS":"143653-53-6","Substance Name":"Abciximab"}
{"CAS":"50813-16-6","Substance Name":"Sodium polymetaphosphate"}
{"CAS":"1146887-67-3","Substance Name":"Aganirsen","Molecular Formula":"C242H307N91O127P24S24","SMILES":"CC1=CN([C@H]2C[C@H](O)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)N3C=C(C)C(=O)NC3=O)N3C=NC4=C(N)N=CN=C34)N3C=C(C)C(=O)NC3=O)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C3N=C(N)NC4=O)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=CC(N)=NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=NC4=C(N)N=CN=C34)N3C=C(C)C(=O)NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=CC(N)=NC3=O)O2)C(=O)NC1=O","InChI":"InChI=1S/C242H307N91O127P24S24/c1-93-48-317(237(358)303-207(93)336)157-23-99(335)125(413-157)55-388-461(364,485)438-101-25-158(309-15-7-149(243)279-229(309)350)414-126(101)56-394-474(377,498)454-117-41-175(327-86-272-186-200(327)288-222(255)296-214(186)343)431-143(117)73-406-472(375,496)448-111-35-169(321-52-97(5)211(340)307-241(321)362)423-135(111)65-399-466(369,490)442-105-29-162(313-19-11-153(247)283-233(313)354)420-132(105)62-396-476(379,500)455-118-42-176(328-87-273-187-201(328)289-223(256)297-215(187)344)432-144(118)74-407-473(376,497)449-112-36-170(322-53-98(6)212(341)308-242(322)363)425-137(112)67-401-479(382,503)451-114-38-172(324-83-269-183-194(252)263-80-266-197(183)324)427-139(114)69-402-467(370,491)443-106-30-163(314-20-12-154(248)284-234(314)355)415-127(106)57-390-464(367,488)440-103-27-160(311-17-9-151(245)281-231(311)352)419-131(103)61-395-475(378,499)453-116-40-174(326-85-271-185-199(326)287-221(254)295-213(185)342)429-141(116)71-404-469(372,493)445-108-32-165(316-22-14-156(250)286-236(316)357)418-130(108)60-393-470(373,494)446-109-33-167(319-50-95(3)209(338)305-239(319)360)422-134(109)64-398-465(368,489)441-104-28-161(312-18-10-152(246)282-232(312)353)421-133(104)63-397-477(380,501)456-119-43-177(329-88-274-188-202(329)290-224(257)298-216(188)345)434-146(119)76-409-483(386,507)460-123-47-181(333-92-278-192-206(333)294-228(261)302-220(192)349)436-148(123)78-411-484(387,508)459-122-46-180(332-91-277-191-205(332)293-227(260)301-219(191)348)433-145(122)75-408-480(383,504)452-115-39-173(325-84-270-184-195(253)264-81-267-198(184)325)428-140(115)70-403-481(384,505)457-121-45-179(331-90-276-190-204(331)292-226(259)300-218(190)347)435-147(121)77-410-482(385,506)458-120-44-178(330-89-275-189-203(330)291-225(258)299-217(189)346)430-142(120)72-405-468(371,492)444-107-31-164(315-21-13-155(249)285-235(315)356)416-128(107)58-391-463(366,487)439-102-26-159(310-16-8-150(244)280-230(310)351)417-129(102)59-392-471(374,495)447-110-34-168(320-51-96(4)210(339)306-240(320)361)424-136(110)66-400-478(381,502)450-113-37-171(323-82-268-182-193(251)262-79-265-196(182)323)426-138(113)68-389-462(365,486)437-100-24-166(412-124(100)54-334)318-49-94(2)208(337)304-238(318)359/h7-22,48-53,79-92,99-148,157-181,334-335H,23-47,54-78H2,1-6H3,(H,364,485)(H,365,486)(H,366,487)(H,367,488)(H,368,489)(H,369,490)(H,370,491)(H,371,492)(H,372,493)(H,373,494)(H,374,495)(H,375,496)(H,376,497)(H,377,498)(H,378,499)(H,379,500)(H,380,501)(H,381,502)(H,382,503)(H,383,504)(H,384,505)(H,385,506)(H,386,507)(H,387,508)(H2,243,279,350)(H2,244,280,351)(H2,245,281,352)(H2,246,282,353)(H2,247,283,354)(H2,248,284,355)(H2,249,285,356)(H2,250,286,357)(H2,251,262,265)(H2,252,263,266)(H2,253,264,267)(H,303,336,358)(H,304,337,359)(H,305,338,360)(H,306,339,361)(H,307,340,362)(H,308,341,363)(H3,254,287,295,342)(H3,255,288,296,343)(H3,256,289,297,344)(H3,257,290,298,345)(H3,258,291,299,346)(H3,259,292,300,347)(H3,260,293,301,348)(H3,261,294,302,349)/t99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,461?,462?,463?,464?,465?,466?,467?,468?,469?,470?,471?,472?,473?,474?,475?,476?,477?,478?,479?,480?,481?,482?,483?,484?/m0/s1","InChIKey":"SNEQLNWOYNYOKB-QHTNWHDRSA-N","Average Mass":8035.44,"Monoisotopic Mass":8029.73617}
{"CAS":"6090-97-7","Substance Name":"(1R,2S,3S,4S,5S,6S)-6-Methoxy-1,2,3,4,5-cyclohexanepentol","Molecular Formula":"C7H14O6","SMILES":"CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1","InChIKey":"DSCFFEYYQKSRSV-GESKJZQWSA-N","Average Mass":194.183,"Monoisotopic Mass":194.07904}
{"CAS":"1186486-62-3","Substance Name":"Evacetrapib","Molecular Formula":"C30H34F6N6O2","SMILES":"CN1N=NC(=N1)N(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[C@H]1CCCN([C@H]2CC[C@H](CC2)C(O)=O)C2=C1C=C(C)C=C2C","InChI":"InChI=1S/C30H34F6N6O2/c1-17-11-18(2)26-24(12-17)25(5-4-10-41(26)23-8-6-20(7-9-23)27(43)44)42(28-37-39-40(3)38-28)16-19-13-21(29(31,32)33)15-22(14-19)30(34,35)36/h11-15,20,23,25H,4-10,16H2,1-3H3,(H,43,44)/t20-,23+,25-/m0/s1","InChIKey":"MQYBNEXSMRXQEL-ZWSUVBHBSA-N","Average Mass":624.632,"Monoisotopic Mass":624.26474}
{"CAS":"16543-55-8","Substance Name":"N'-Nitrosonornicotine","IUPAC Name":"3-[(2S)-1-Nitrosopyrrolidin-2-yl]pyridine","Molecular Formula":"C9H11N3O","SMILES":"O=NN1CCC[C@H]1C1=CC=CN=C1","InChI":"InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1","InChIKey":"XKABJYQDMJTNGQ-VIFPVBQESA-N","Average Mass":177.207,"Monoisotopic Mass":177.09021}
{"CAS":"483-18-1","Substance Name":"Emetine","IUPAC Name":"6',7',10,11-Tetramethoxy-1'beta-emetan","Molecular Formula":"C29H40N2O4","SMILES":"[H][C@]1(C[C@H]2C[C@]3([H])N(CCC4=C3C=C(OC)C(OC)=C4)C[C@@H]2CC)NCCC2=CC(OC)=C(OC)C=C12","InChI":"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1","InChIKey":"AUVVAXYIELKVAI-CKBKHPSWSA-N","Average Mass":480.649,"Monoisotopic Mass":480.29881}
{"CAS":"100-39-0","Substance Name":"alpha-Bromotoluene","IUPAC Name":"(Bromomethyl)benzene","Molecular Formula":"C7H7Br","SMILES":"BrCC1=CC=CC=C1","InChI":"InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","InChIKey":"AGEZXYOZHKGVCM-UHFFFAOYSA-N","Average Mass":171.037,"Monoisotopic Mass":169.97311}
{"CAS":"297-76-7","Substance Name":"Ethynodiol diacetate","IUPAC Name":"3beta,17alpha-19-Norpregn-4-en-20-yne-3,17-diyl diacetate","Molecular Formula":"C24H32O4","SMILES":"[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1","InChIKey":"ONKUMRGIYFNPJW-KIEAKMPYSA-N","Average Mass":384.516,"Monoisotopic Mass":384.23006}
{"CAS":"90212-80-9","Substance Name":"2-((Bis(4-fluorophenyl)methyl)sulfinyl)-N-hydroxyacetamide","IUPAC Name":"[Bis(4-fluorophenyl)methyl][2-(hydroxyamino)-2-oxoethyl]sulfaniumolate","Molecular Formula":"C15H13F2NO3S","SMILES":"ONC(=O)C[S+]([O-])C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C15H13F2NO3S/c16-12-5-1-10(2-6-12)15(22(21)9-14(19)18-20)11-3-7-13(17)8-4-11/h1-8,15,20H,9H2,(H,18,19)","InChIKey":"VKGUUSVYPXTWMA-UHFFFAOYSA-N","Average Mass":325.33,"Monoisotopic Mass":325.05842}
{"CAS":"167298-74-0","Substance Name":"SCH-51866","Molecular Formula":"C19H18F3N5O","SMILES":"[H][C@]12CCC[C@@]1([H])N1C3=C(N=C(CC4=CC=C(C=C4)C(F)(F)F)N3)C(=O)N(C)C1=N2","InChI":"InChI=1/C19H18F3N5O/c1-26-17(28)15-16(27-13-4-2-3-12(13)23-18(26)27)25-14(24-15)9-10-5-7-11(8-6-10)19(20,21)22/h5-8,12-13H,2-4,9H2,1H3,(H,24,25)/t12-,13+/s2","InChIKey":"JOSMPBVYYKRYLG-QWAQRTLVNA-N","Average Mass":389.382,"Monoisotopic Mass":389.14634}
{"CAS":"37148-27-9","Substance Name":"Clenbuterol","IUPAC Name":"1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol","Molecular Formula":"C12H18Cl2N2O","SMILES":"CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1","InChI":"InChI=1/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3","InChIKey":"STJMRWALKKWQGH-UHFFFAOYSA-N","Average Mass":277.19,"Monoisotopic Mass":276.07962}
{"CAS":"33005-95-7","Substance Name":"Tiaprofenic acid","IUPAC Name":"2-(5-Benzoylthiophen-2-yl)propanoic acid","Molecular Formula":"C14H12O3S","SMILES":"CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)","InChIKey":"GUHPRPJDBZHYCJ-UHFFFAOYSA-N","Average Mass":260.31,"Monoisotopic Mass":260.05072}
{"CAS":"NOCAS_1336202","Substance Name":"Haematopodin B","Molecular Formula":"C13H13N3O2","SMILES":"N=C1C=C2N3CCCO[C@@H]3CC3=CNC(=C23)C1=O","InChI":"InChI=1S/C13H13N3O2/c14-8-5-9-11-7(6-15-12(11)13(8)17)4-10-16(9)2-1-3-18-10/h5-6,10,14-15H,1-4H2/t10-/m1/s1","InChIKey":"CLAPNKMEQIYQLC-SNVBAGLBSA-N","Average Mass":243.266,"Monoisotopic Mass":243.10078}
{"CAS":"1132935-63-7","Substance Name":"Dasabuvir","Molecular Formula":"C26H27N3O5S","SMILES":"COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C","InChI":"InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)","InChIKey":"NBRBXGKOEOGLOI-UHFFFAOYSA-N","Average Mass":493.58,"Monoisotopic Mass":493.16714}
{"CAS":"15978-08-2","Substance Name":"Fructose 1-phosphate","IUPAC Name":"1-O-Phosphono-D-fructose","Molecular Formula":"C6H13O9P","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O","InChI":"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1","InChIKey":"ZKLLSNQJRLJIGT-UYFOZJQFSA-N","Average Mass":260.135,"Monoisotopic Mass":260.02972}
{"CAS":"624-64-6","Substance Name":"(2E)-2-Butene","IUPAC Name":"(2E)-But-2-ene","Molecular Formula":"C4H8","SMILES":"C\\C=C\\C","InChI":"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+","InChIKey":"IAQRGUVFOMOMEM-ONEGZZNKSA-N","Average Mass":56.108,"Monoisotopic Mass":56.0626}
{"CAS":"506-30-9","Substance Name":"Eicosanoic acid","IUPAC Name":"Icosanoic acid","Molecular Formula":"C20H40O2","SMILES":"CCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)","InChIKey":"VKOBVWXKNCXXDE-UHFFFAOYSA-N","Average Mass":312.538,"Monoisotopic Mass":312.30283}
{"CAS":"751-01-9","Substance Name":"14-Cinnamoyloxycodeinone","IUPAC Name":"3-Methoxy-17-methyl-6-oxo-5alpha-7,8-didehydro-4,5-epoxymorphinan-14-yl (2E)-3-phenylprop-2-enoate","Molecular Formula":"C27H25NO5","SMILES":"[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5(OC(=O)\\C=C\\C1=CC=CC=C1)C=CC2=O)=CC=C3OC","InChI":"InChI=1S/C27H25NO5/c1-28-15-14-26-23-18-9-10-20(31-2)24(23)32-25(26)19(29)12-13-27(26,21(28)16-18)33-22(30)11-8-17-6-4-3-5-7-17/h3-13,21,25H,14-16H2,1-2H3/b11-8+/t21-,25+,26+,27-/m1/s1","InChIKey":"BWZTYCFJIMYOHI-JKGZCERPSA-N","Average Mass":443.499,"Monoisotopic Mass":443.17327}
{"CAS":"22619-35-8","Substance Name":"Tioclomarol","IUPAC Name":"3-[3-(4-Chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-4-hydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C22H16Cl2O4S","SMILES":"OC(CC(C1=CC=C(Cl)S1)C1=C(O)C2=CC=CC=C2OC1=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2","InChIKey":"WRGOVNKNTPWHLZ-UHFFFAOYSA-N","Average Mass":447.33,"Monoisotopic Mass":446.01464}
{"CAS":"1329-99-3","Substance Name":"Menthane, tetradehydro derivative"}
{"CAS":"NOCAS_1018231","Substance Name":"14-Phenylpropoxymetopon","IUPAC Name":"3-Hydroxy-5beta,17-dimethyl-14-(3-phenylpropoxy)-4,5-epoxymorphinan-6-one","Molecular Formula":"C27H31NO4","SMILES":"[H][C@@]12CC3=C4C(O[C@@]5(C)C(=O)CC[C@]1(OCCCC1=CC=CC=C1)[C@@]45CCN2C)=C(O)C=C3","InChI":"InChI=1S/C27H31NO4/c1-25-22(30)12-13-27(31-16-6-9-18-7-4-3-5-8-18)21-17-19-10-11-20(29)24(32-25)23(19)26(25,27)14-15-28(21)2/h3-5,7-8,10-11,21,29H,6,9,12-17H2,1-2H3/t21-,25+,26+,27-/m1/s1","InChIKey":"YLXOHYYZBORDAJ-NVSKSXHLSA-N","Average Mass":433.548,"Monoisotopic Mass":433.22531}
{"CAS":"8016-36-2","Substance Name":"Oils, olibanum"}
{"CAS":"18820-63-8","Substance Name":"Thiazyl fluoride","IUPAC Name":"Fluoro(nitrilo)-lambda~4~-sulfane","Molecular Formula":"FNS","SMILES":"FS#N","InChI":"InChI=1S/FNS/c1-3-2","InChIKey":"IMFUYZDKLVTPSW-UHFFFAOYSA-N","Average Mass":65.07,"Monoisotopic Mass":64.97355}
{"CAS":"81395-70-2","Substance Name":"2-Amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one","IUPAC Name":"2-Amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one","Molecular Formula":"C12H14ClNO2","SMILES":"NC1(CCCC(O)C1=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C12H14ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,4-5,10,15H,3,6-7,14H2","InChIKey":"CFBVGSWSOJBYGC-UHFFFAOYSA-N","Average Mass":239.7,"Monoisotopic Mass":239.07131}
{"CAS":"NOCAS_891518","Substance Name":"Nonylphenols"}
{"CAS":"79367-59-2","Substance Name":"Sterpuric acid","Molecular Formula":"C15H22O3","SMILES":"[H][C@@]12C[C@@](C)(CC1=C(C)[C@@]1(O)CC[C@@]1(C)C2)C(O)=O","InChI":"InChI=1S/C15H22O3/c1-9-11-8-13(2,12(16)17)6-10(11)7-14(3)4-5-15(9,14)18/h10,18H,4-8H2,1-3H3,(H,16,17)/t10-,13-,14-,15-/m0/s1","InChIKey":"PQUVTIVCCBHWFH-HJPIBITLSA-N","Average Mass":250.338,"Monoisotopic Mass":250.15689}
{"CAS":"58402-54-3","Substance Name":"N,N-Dimethyl-4-(1H-pentazol-1-yl)benzenamine","IUPAC Name":"N,N-Dimethyl-4-(1H-pentazol-1-yl)aniline","Molecular Formula":"C8H10N6","SMILES":"CN(C)C1=CC=C(C=C1)N1N=NN=N1","InChI":"InChI=1S/C8H10N6/c1-13(2)7-3-5-8(6-4-7)14-11-9-10-12-14/h3-6H,1-2H3","InChIKey":"OICBARXSRMXZPL-UHFFFAOYSA-N","Average Mass":190.21,"Monoisotopic Mass":190.09669}
{"CAS":"138356-12-4","Substance Name":"2-(3,4-Dichlorophenyl)-N-ethyl-N-[2-(1-pyrrolidinyl)ethyl]ethanamine","Molecular Formula":"C16H24Cl2N2","SMILES":"CCN(CCN1CCCC1)CCC1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C16H24Cl2N2/c1-2-19(11-12-20-8-3-4-9-20)10-7-14-5-6-15(17)16(18)13-14/h5-6,13H,2-4,7-12H2,1H3","InChIKey":"NMEAEGORKFOIDR-UHFFFAOYSA-N","Average Mass":315.28,"Monoisotopic Mass":314.13165}
{"CAS":"1306-01-0","Substance Name":"Calcium oxide phosphate (4/1/2)","IUPAC Name":"Calcium oxide phosphate (4/1/2)","Molecular Formula":"Ca4O9P2","SMILES":"[O--].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/4Ca.2H3O4P.O/c;;;;2*1-5(2,3)4;/h;;;;2*(H3,1,2,3,4);/q4*+2;;;-2/p-6","InChIKey":"GBNXLQPMFAUCOI-UHFFFAOYSA-H","Average Mass":366.251,"Monoisotopic Mass":365.75212}
{"CAS":"244-69-9","Substance Name":"gamma-Carboline","IUPAC Name":"5H-Pyrido[4,3-b]indole","Molecular Formula":"C11H8N2","SMILES":"N1C2=CC=CC=C2C2=C1C=CN=C2","InChI":"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-7,13H","InChIKey":"RDMFHRSPDKWERA-UHFFFAOYSA-N","Average Mass":168.199,"Monoisotopic Mass":168.06875}
{"CAS":"592-87-0","Substance Name":"Thiocyanic acid lead(2+) salt (2:1)","Molecular Formula":"C2N2PbS2","SMILES":"[Pb++].[S-]C#N.[S-]C#N","InChI":"InChI=1S/2CHNS.Pb/c2*2-1-3;/h2*3H;/q;;+2/p-2","InChIKey":"VRNINGUKUJWZTH-UHFFFAOYSA-L","Average Mass":323.4,"Monoisotopic Mass":323.92694}
{"CAS":"465-65-6","Substance Name":"Naloxone","IUPAC Name":"3,14-Dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C19H21NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@H](C4)[C@]1(O)CCC2=O","InChI":"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1","InChIKey":"UZHSEJADLWPNLE-GRGSLBFTSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"18378-89-7","Substance Name":"Plicamycin","IUPAC Name":"(1S)-5-Deoxy-1-C-[(3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arab\nino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose","Molecular Formula":"C52H76O24","SMILES":"CO[C@@H](C1CC2=CC3=C(C(O)=C(C)C(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)=C3)C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O","InChI":"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27?,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43+,44-,45-,49+,50+,51-,52+/m1/s1","InChIKey":"CFCUWKMKBJTWLW-GWRQQDNDSA-N","Average Mass":1085.156,"Monoisotopic Mass":1084.47265}
{"CAS":"90-98-2","Substance Name":"4,4'-Dichlorobenzophenone","IUPAC Name":"Bis(4-chlorophenyl)methanone","Molecular Formula":"C13H8Cl2O","SMILES":"ClC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H","InChIKey":"OKISUZLXOYGIFP-UHFFFAOYSA-N","Average Mass":251.11,"Monoisotopic Mass":249.99522}
{"CAS":"244195-36-6","Substance Name":"alpha-Methyl butyryl fentanyl","Molecular Formula":"C24H32N2O","SMILES":"CCCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C24H32N2O/c1-3-10-24(27)26(22-13-8-5-9-14-22)23-15-17-25(18-16-23)20(2)19-21-11-6-4-7-12-21/h4-9,11-14,20,23H,3,10,15-19H2,1-2H3","InChIKey":"IPIGJTVNMCMXMT-UHFFFAOYNA-N","Average Mass":364.533,"Monoisotopic Mass":364.25146}
{"CAS":"109-77-3","Substance Name":"Propanedinitrile","IUPAC Name":"Propanedinitrile","Molecular Formula":"C3H2N2","SMILES":"N#CCC#N","InChI":"InChI=1S/C3H2N2/c4-2-1-3-5/h1H2","InChIKey":"CUONGYYJJVDODC-UHFFFAOYSA-N","Average Mass":66.063,"Monoisotopic Mass":66.0218}
{"CAS":"1120-71-4","Substance Name":"1,3-Propane sultone","IUPAC Name":"1,2lambda~6~-Oxathiolane-2,2-dione","Molecular Formula":"C3H6O3S","SMILES":"O=S1(=O)CCCO1","InChI":"InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2","InChIKey":"FSSPGSAQUIYDCN-UHFFFAOYSA-N","Average Mass":122.14,"Monoisotopic Mass":122.00377}
{"CAS":"93413-04-8","Substance Name":"Asperlicin","IUPAC Name":"(7S)-7-{[(2S,9S,9aS)-9-Hydroxy-2-(2-methylpropyl)-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione","Molecular Formula":"C31H29N5O4","SMILES":"[H][C@]12N[C@@H](CC(C)C)C(=O)N1C1=C(C=CC=C1)[C@@]2(O)C[C@@H]1NC(=O)C2=CC=CC=C2N2C(=O)C3=C(C=CC=C3)N=C12","InChI":"InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1","InChIKey":"MGMRIOLWEROPJY-FPACPZPDSA-N","Average Mass":535.604,"Monoisotopic Mass":535.22195}
{"CAS":"29908-03-0","Substance Name":"S-Adenosylmethionine","IUPAC Name":"(2S)-2-Amino-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl]butanoate (non-preferred name)","Molecular Formula":"C15H22N6O5S","SMILES":"C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1","InChIKey":"MEFKEPWMEQBLKI-AIRLBKTGSA-N","Average Mass":398.44,"Monoisotopic Mass":398.13724}
{"CAS":"60-24-2","Substance Name":"2-Mercaptoethanol","IUPAC Name":"2-Sulfanylethan-1-ol","Molecular Formula":"C2H6OS","SMILES":"OCCS","InChI":"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2","InChIKey":"DGVVWUTYPXICAM-UHFFFAOYSA-N","Average Mass":78.13,"Monoisotopic Mass":78.01394}
{"CAS":"134296-40-5","Substance Name":"BIMU 8","IUPAC Name":"N-[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-(propan-2-yl)-2,3-dihydro-1H-benzimidazole-1-carboxamide--hydrogen chloride (1/1)","Molecular Formula":"C19H27ClN4O2","SMILES":"Cl.CC(C)N1C(=O)N(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)C2=CC=CC=C12","InChI":"InChI=1S/C19H26N4O2.ClH/c1-12(2)22-16-6-4-5-7-17(16)23(19(22)25)18(24)20-13-10-14-8-9-15(11-13)21(14)3;/h4-7,12-15H,8-11H2,1-3H3,(H,20,24);1H/t13?,14-,15+;","InChIKey":"NQYXXIUVFVOJCX-XZPOUAKSSA-N","Average Mass":378.9,"Monoisotopic Mass":378.18225}
{"CAS":"67227-55-8","Substance Name":"Primidolol","IUPAC Name":"1-(2-{[2-Hydroxy-3-(2-methylphenoxy)propyl]amino}ethyl)-5-methylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C17H23N3O4","SMILES":"CC1=CC=CC=C1OCC(O)CNCCN1C=C(C)C(=O)NC1=O","InChI":"InChI=1S/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23)","InChIKey":"RETPFDTUCPKFEC-UHFFFAOYSA-N","Average Mass":333.388,"Monoisotopic Mass":333.16886}
{"CAS":"133343-34-7","Substance Name":"(2R)-2-Acetamido-3-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl}sulfanyl)propanoic acidLactacystin","IUPAC Name":"N-Acetyl-S-{(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl}-L-cysteine","Molecular Formula":"C15H24N2O7S","SMILES":"CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O","InChI":"InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1","InChIKey":"DAQAKHDKYAWHCG-RWTHQLGUSA-N","Average Mass":376.42,"Monoisotopic Mass":376.13042}
{"CAS":"104-29-0","Substance Name":"Chlorphenesin","IUPAC Name":"3-(4-Chlorophenoxy)propane-1,2-diol","Molecular Formula":"C9H11ClO3","SMILES":"OCC(O)COC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2","InChIKey":"MXOAEAUPQDYUQM-UHFFFAOYSA-N","Average Mass":202.63,"Monoisotopic Mass":202.03967}
{"CAS":"149908-53-2","Substance Name":"Azimilide","IUPAC Name":"1-({[5-(4-Chlorophenyl)furan-2-yl]methylidene}amino)-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione","Molecular Formula":"C23H28ClN5O3","SMILES":"CN1CCN(CCCCN2C(=O)CN(N=CC3=CC=C(O3)C3=CC=C(Cl)C=C3)C2=O)CC1","InChI":"InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3","InChIKey":"MREBEPTUUMTTIA-UHFFFAOYSA-N","Average Mass":457.96,"Monoisotopic Mass":457.18807}
{"CAS":"110-00-9","Substance Name":"Furan","IUPAC Name":"Furan","Molecular Formula":"C4H4O","SMILES":"O1C=CC=C1","InChI":"InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H","InChIKey":"YLQBMQCUIZJEEH-UHFFFAOYSA-N","Average Mass":68.075,"Monoisotopic Mass":68.02621}
{"CAS":"203258-60-0","Substance Name":"Brostallicin","IUPAC Name":"4-[(2-Bromoprop-2-enoyl)amino]-N-{5-[(5-{[5-({2-[(diaminomethylidene)amino]ethyl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-1-methyl-1H-p\nyrrole-2-carboxamide","Molecular Formula":"C30H35BrN12O5","SMILES":"CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CC(NC(=O)C(Br)=C)=CN4C)=CN3C)=CN2C)C=C1C(=O)NCCN=C(N)N","InChI":"InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)","InChIKey":"RXOVOXFAAGIKDQ-UHFFFAOYSA-N","Average Mass":723.593,"Monoisotopic Mass":722.20367}
{"CAS":"12036-22-5","Substance Name":"Tungsten oxide (WO2)","IUPAC Name":"Bis(oxido)tungsten","Molecular Formula":"O2W","SMILES":"O=[W]=O","InChI":"InChI=1S/2O.W","InChIKey":"DZKDPOPGYFUOGI-UHFFFAOYSA-N","Average Mass":215.84,"Monoisotopic Mass":215.94076}
{"CAS":"149-16-6","Substance Name":"Butacaine","IUPAC Name":"3-(Dibutylamino)propyl 4-aminobenzoate","Molecular Formula":"C18H30N2O2","SMILES":"CCCCN(CCCC)CCCOC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3","InChIKey":"HQFWVSGBVLEQGA-UHFFFAOYSA-N","Average Mass":306.45,"Monoisotopic Mass":306.23073}
{"CAS":"915190-85-1","Substance Name":"Aurantiomide A","Molecular Formula":"C19H24N4O4","SMILES":"CO[C@@]1(CC(C)C)NC(=O)[C@H](CCC(N)=O)N2C(=O)C3=C(C=CC=C3)N=C12","InChI":"InChI=1S/C19H24N4O4/c1-11(2)10-19(27-3)18-21-13-7-5-4-6-12(13)17(26)23(18)14(16(25)22-19)8-9-15(20)24/h4-7,11,14H,8-10H2,1-3H3,(H2,20,24)(H,22,25)/t14-,19+/m0/s1","InChIKey":"YQGOVBHFRUCFDP-IFXJQAMLSA-N","Average Mass":372.425,"Monoisotopic Mass":372.17976}
{"CAS":"60857-08-1","Substance Name":"Prostratin","IUPAC Name":"(1bS,4aR,7aS,7bR,8R)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate","Molecular Formula":"C22H30O6","SMILES":"[H][C@@]12C=C(C)C(=O)[C@@]1(O)CC(CO)=C[C@@]1([H])C3C(C)(C)C3(C[C@@H](C)[C@]21O)OC(C)=O","InChI":"InChI=1/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17?,20-,21?,22-/s2","InChIKey":"BOJKFRKNLSCGHY-KKFGZBDXSA-N","Average Mass":390.476,"Monoisotopic Mass":390.20424}
{"CAS":"57-04-5","Substance Name":"2-Propanone, 1-hydroxy-3-(phosphonooxy)-","IUPAC Name":"3-Hydroxy-2-oxopropyl dihydrogen phosphate","Molecular Formula":"C3H7O6P","SMILES":"OCC(=O)COP(O)(O)=O","InChI":"InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)","InChIKey":"GNGACRATGGDKBX-UHFFFAOYSA-N","Average Mass":170.057,"Monoisotopic Mass":169.99803}
{"CAS":"144-90-1","Substance Name":"3-Amino-2-methylpropanoic acid","IUPAC Name":"3-Amino-2-methylpropanoic acid","Molecular Formula":"C4H9NO2","SMILES":"CC(CN)C(O)=O","InChI":"InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","InChIKey":"QCHPKSFMDHPSNR-UHFFFAOYSA-N","Average Mass":103.121,"Monoisotopic Mass":103.06333}
{"CAS":"86-13-5","Substance Name":"Benztropine","IUPAC Name":"(1R,3r,5S)-3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane","Molecular Formula":"C21H25NO","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+","InChIKey":"GIJXKZJWITVLHI-PMOLBWCYSA-N","Average Mass":307.437,"Monoisotopic Mass":307.19361}
{"CAS":"174418-82-7","Substance Name":"7-Hydroxymitragynine","IUPAC Name":"Methyl (16E)-7beta-hydroxy-9-methoxy-16-(methoxymethylidene)-20beta-1,2-didehydro-2,7-dihydrocorynan-17-oate","Molecular Formula":"C23H30N2O5","SMILES":"[H][C@@]12C[C@@H]([C@H](CC)CN1CC[C@]1(O)C3=C(C=CC=C3OC)N=C21)C(=C/OC)\\C(=O)OC","InChI":"InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1","InChIKey":"RYENLSMHLCNXJT-CYXFISRXSA-N","Average Mass":414.502,"Monoisotopic Mass":414.21547}
{"CAS":"17617-23-1","Substance Name":"Flurazepam","IUPAC Name":"7-Chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C21H23ClFN3O","SMILES":"CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=C(F)C=CC=C1","InChI":"InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3","InChIKey":"SAADBVWGJQAEFS-UHFFFAOYSA-N","Average Mass":387.88,"Monoisotopic Mass":387.15137}
{"CAS":"298-83-9","Substance Name":"Nitroblue tetrazolium dichloride","IUPAC Name":"3,3'-(3,3'-Dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride","Molecular Formula":"C40H30Cl2N10O6","SMILES":"[Cl-].[Cl-].COC1=CC(=CC=C1[N+]1=NC(=NN1C1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1)C1=CC=C(C(OC)=C1)[N+]1=NC(=NN1C1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1","InChI":"InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2","InChIKey":"FSVCQIDHPKZJSO-UHFFFAOYSA-L","Average Mass":817.64,"Monoisotopic Mass":816.17268}
{"CAS":"1763-10-6","Substance Name":"Palmitoyl coenzyme A","Molecular Formula":"C37H66N7O17P3S","SMILES":"[H][C@]1(COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC)O[C@]([H])([C@H](O)[C@]1([H])OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1","InChIKey":"MNBKLUUYKPBKDU-BBECNAHFSA-N","Average Mass":1005.95,"Monoisotopic Mass":1005.34488}
{"CAS":"504-76-7","Substance Name":"Oxazolidine","IUPAC Name":"1,3-Oxazolidine","Molecular Formula":"C3H7NO","SMILES":"C1COCN1","InChI":"InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2","InChIKey":"WYNCHZVNFNFDNH-UHFFFAOYSA-N","Average Mass":73.095,"Monoisotopic Mass":73.05276}
{"CAS":"211100-13-9","Substance Name":"Sabarubicin","IUPAC Name":"(1S,3S)-3,5,12-Trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 4-O-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)-2,6-dideoxy-alpha-L-lyxo-hexopyranoside","Molecular Formula":"C32H37NO13","SMILES":"[H][C@@]1(C[C@H](N)[C@H](O)[C@H](C)O1)O[C@@H]1[C@H](C)O[C@]([H])(C[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=CC=CC=C1C3=O)C(=O)CO","InChI":"InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1","InChIKey":"VQHRZZISQVWPLK-UIRGBLDSSA-N","Average Mass":643.642,"Monoisotopic Mass":643.22649}
{"CAS":"7440-41-7","Substance Name":"Beryllium","IUPAC Name":"Beryllium","Molecular Formula":"Be","SMILES":"[Be]","InChI":"InChI=1S/Be.2H","InChIKey":"RWASOQSEFLDYLC-UHFFFAOYSA-N","Average Mass":9.01218,"Monoisotopic Mass":9.01218}
{"CAS":"178557-21-6","Substance Name":"2C-B-FLY","IUPAC Name":"2-(8-Bromo-2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b']difuran-4-yl)ethan-1-amine","Molecular Formula":"C12H14BrNO2","SMILES":"NCCC1=C2CCOC2=C(Br)C2=C1OCC2","InChI":"InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2","InChIKey":"YZDFADGMVOSVIX-UHFFFAOYSA-N","Average Mass":284.153,"Monoisotopic Mass":283.02079}
{"CAS":"10099-58-8","Substance Name":"Lanthanum chloride","IUPAC Name":"Lanthanum trichloride","Molecular Formula":"Cl3La","SMILES":"Cl[La](Cl)Cl","InChI":"InChI=1S/3ClH.La/h3*1H;/q;;;+3/p-3","InChIKey":"ICAKDTKJOYSXGC-UHFFFAOYSA-K","Average Mass":245.26,"Monoisotopic Mass":243.81292}
{"CAS":"56-57-5","Substance Name":"4-Nitroquinoline-1-oxide","IUPAC Name":"4-Nitro-1-oxo-1lambda~5~-quinoline","Molecular Formula":"C9H6N2O3","SMILES":"[O-][N+](=O)C1=CC=[N+]([O-])C2=CC=CC=C12","InChI":"InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H","InChIKey":"YHQDZJICGQWFHK-UHFFFAOYSA-N","Average Mass":190.158,"Monoisotopic Mass":190.03784}
{"CAS":"108736-35-2","Substance Name":"Lanreotide","IUPAC Name":"(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-19-{[3-(naphthalen-2-yl)-D-alanyl]amino}-6,9,12,15,18-pe\nntaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide","Molecular Formula":"C54H69N11O10S2","SMILES":"CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@H](N)CC1=CC2=CC=CC=C2C=C1","InChI":"InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t30-,38-,40+,41+,42-,43+,44+,45+,46+/m1/s1","InChIKey":"PUDHBTGHUJUUFI-SCTWWAJVSA-N","Average Mass":1096.33,"Monoisotopic Mass":1095.46703}
{"CAS":"3672-15-9","Substance Name":"Mannose 6-phosphate","IUPAC Name":"6-O-Phosphono-D-mannose","Molecular Formula":"C6H13O9P","SMILES":"O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C=O","InChI":"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1","InChIKey":"VFRROHXSMXFLSN-KVTDHHQDSA-N","Average Mass":260.135,"Monoisotopic Mass":260.02972}
{"CAS":"13598-40-8","Substance Name":"Ytterbium dihydride","Molecular Formula":"H2Yb","SMILES":"[H][Yb][H]","InChI":"InChI=1S/Yb.2H","InChIKey":"LIQBHNROMLKXKC-UHFFFAOYSA-N","Average Mass":175.07,"Monoisotopic Mass":175.95452}
{"CAS":"111-57-9","Substance Name":"N-(2-Hydroxyethyl)octadecanamide","IUPAC Name":"N-(2-Hydroxyethyl)octadecanamide","Molecular Formula":"C20H41NO2","SMILES":"CCCCCCCCCCCCCCCCCC(=O)NCCO","InChI":"InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)","InChIKey":"OTGQIQQTPXJQRG-UHFFFAOYSA-N","Average Mass":327.553,"Monoisotopic Mass":327.31373}
{"CAS":"54739-19-4","Substance Name":"Clovoxamine","Molecular Formula":"C14H21ClN2O2","SMILES":"COCCCC\\C(=N/OCCN)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+","InChIKey":"XXPVSQRPGBUFKM-SAPNQHFASA-N","Average Mass":284.78,"Monoisotopic Mass":284.12916}
{"CAS":"1909-91-7","Substance Name":"(+)-Isocupressic acid","Molecular Formula":"C20H32O3","SMILES":"[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\CO)[C@@]1(C)CCC[C@]2(C)C(O)=O","InChI":"InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1","InChIKey":"DOYKMKZYLAAOGH-DOEMEAPXSA-N","Average Mass":320.473,"Monoisotopic Mass":320.23514}
{"CAS":"506-52-5","Substance Name":"1-Hexacosanol","IUPAC Name":"Hexacosan-1-ol","Molecular Formula":"C26H54O","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3","InChIKey":"IRHTZOCLLONTOC-UHFFFAOYSA-N","Average Mass":382.717,"Monoisotopic Mass":382.41747}
{"CAS":"72444-62-3","Substance Name":"Perafensine","IUPAC Name":"1-Phenyl-3-(piperazin-1-yl)isoquinoline","Molecular Formula":"C19H19N3","SMILES":"C1CN(CCN1)C1=CC2=CC=CC=C2C(=N1)C1=CC=CC=C1","InChI":"InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2","InChIKey":"BHHDTFRLKOTSKW-UHFFFAOYSA-N","Average Mass":289.382,"Monoisotopic Mass":289.1579}
{"CAS":"622370-35-8","Substance Name":"Tradipitant","Molecular Formula":"C28H16ClF6N5O","SMILES":"FC(F)(F)C1=CC(=CC(CN2N=NC(=C2C2=CC=NC=C2)C2=NC=CC=C2C(=O)C2=C(Cl)C=CC=C2)=C1)C(F)(F)F","InChI":"InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2","InChIKey":"CAVRKWRKTNINFF-UHFFFAOYSA-N","Average Mass":587.91,"Monoisotopic Mass":587.09476}
{"CAS":"NOCAS_1336410","Substance Name":"[3,3′-Bi-1,2,4-oxadiazole]-5,5′-diylbis(methylene) dinitrate","Molecular Formula":"C6H4N6O8","SMILES":"[O-][N+](=O)OCC1=NC(=NO1)C1=NOC(CO[N+]([O-])=O)=N1","InChI":"InChI=1S/C6H4N6O8/c13-11(14)17-1-3-7-5(9-19-3)6-8-4(20-10-6)2-18-12(15)16/h1-2H2","InChIKey":"AVTVAJHPJUFZPZ-UHFFFAOYSA-N","Average Mass":288.132,"Monoisotopic Mass":288.00906}
{"CAS":"99-17-2","Substance Name":"POPULIN","IUPAC Name":"2-(Hydroxymethyl)phenyl 6-O-benzoyl-beta-D-glucopyranoside","Molecular Formula":"C20H22O8","SMILES":"OCC1=CC=CC=C1O[C@@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1","InChIKey":"HHSKNLJWHGXWPK-BFMVXSJESA-N","Average Mass":390.388,"Monoisotopic Mass":390.13147}
{"CAS":"1354655-37-0","Substance Name":"Plantazolicin","Molecular Formula":"C63H69N17O13S2","SMILES":"CC[C@H](C)C(NC(=O)C1=C(C)OC(=N1)C1=C(C)OC(=N1)C1=CSC(=N1)C1=C(C)OC(=N1)C1=CSC(=N1)[C@H](CCCN=C(N)N)N(C)C)C(=O)N[C@@H]([C@@H](C)CC)C1=NC(=CO1)C1=NC(=CO1)C1=NC(=CO1)C1=NC(=CO1)C1=N[C@@H](C(C)O1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1/C63H69N17O13S2/c1-11-28(3)43(74-51(83)46-31(6)93-59(77-46)47-32(7)91-56(78-47)41-27-95-61(73-41)48-33(8)92-57(79-48)40-26-94-60(72-40)42(80(9)10)19-16-20-66-63(64)65)49(81)75-44(29(4)12-2)58-71-38(24-89-58)54-69-36(22-87-54)52-68-37(23-86-52)53-70-39(25-88-53)55-76-45(30(5)90-55)50(82)67-35(62(84)85)21-34-17-14-13-15-18-34/h13-15,17-18,22-30,35,42-45H,11-12,16,19-21H2,1-10H3,(H,67,82)(H,74,83)(H,75,81)(H,84,85)(H4,64,65,66)/t28-,29-,30?,35-,42-,43?,44-,45-/s2","InChIKey":"SKALCVOFYPVXLA-KRLIWHJQNA-N","Average Mass":1336.47,"Monoisotopic Mass":1335.47022}
{"CAS":"2134-83-0","Substance Name":"Vobasine","IUPAC Name":"Methyl (16R,19E)-3-oxo-5alpha,15alpha-vobasan-17-oate","Molecular Formula":"C21H24N2O3","SMILES":"COC(=O)[C@H]1[C@H]2CC3=C(NC4=CC=CC=C34)C(=O)C[C@@H]1\\C(CN2C)=C/C","InChI":"InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17-,19-/m1/s1","InChIKey":"TYPMTMPLTVSOBU-ADVNRQGKSA-N","Average Mass":352.434,"Monoisotopic Mass":352.17869}
{"CAS":"59467-70-8","Substance Name":"Midazolam","IUPAC Name":"8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine","Molecular Formula":"C18H13ClFN3","SMILES":"CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=CC(Cl)=CC=C3N12","InChI":"InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3","InChIKey":"DDLIGBOFAVUZHB-UHFFFAOYSA-N","Average Mass":325.77,"Monoisotopic Mass":325.0782}
{"CAS":"39791-20-3","Substance Name":"Nylestriol","Molecular Formula":"C25H32O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(OC5CCCC5)=CC=C34)[C@@H]1C[C@@H](O)[C@@]2(O)C#C","InChI":"InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1","InChIKey":"CHZJRGNDJLJLAW-RIQJQHKOSA-N","Average Mass":380.528,"Monoisotopic Mass":380.23514}
{"CAS":"1083-57-4","Substance Name":"3-Hydroxy-4-butyrophenetidide","IUPAC Name":"N-(4-Ethoxyphenyl)-3-hydroxybutanamide","Molecular Formula":"C12H17NO3","SMILES":"CCOC1=CC=C(NC(=O)CC(C)O)C=C1","InChI":"InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)","InChIKey":"LIAWQASKBFCRNR-UHFFFAOYSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"864731-61-3","Substance Name":"Fluralaner","IUPAC Name":"4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-{2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl}benzamide","Molecular Formula":"C22H17Cl2F6N3O3","SMILES":"CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F","InChI":"InChI=1/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)","InChIKey":"MLBZKOGAMRTSKP-UHFFFAOYSA-N","Average Mass":556.29,"Monoisotopic Mass":555.05512}
{"CAS":"5975-78-0","Substance Name":"Zearalanone","IUPAC Name":"(3S)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione","Molecular Formula":"C18H24O5","SMILES":"C[C@H]1CCCC(=O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1","InChI":"InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1","InChIKey":"APJDQUGPCJRQRJ-LBPRGKRZSA-N","Average Mass":320.385,"Monoisotopic Mass":320.16237}
{"CAS":"66827-12-1","Substance Name":"Almagate","IUPAC Name":"Aluminium magnesium carbonate hydroxide--water (1/3/1/7/2)","Molecular Formula":"CH11AlMg3O12","SMILES":"O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg++].[Mg++].[Mg++].[Al+3].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Al.3Mg.9H2O/c2-1(3)4;;;;;;;;;;;;;/h(H2,2,3,4);;;;;9*1H2/q;+3;3*+2;;;;;;;;;/p-9","InChIKey":"MTEOMEWVDVPTNN-UHFFFAOYSA-E","Average Mass":314.984,"Monoisotopic Mass":313.96171}
{"CAS":"49642-07-1","Substance Name":"Statine","IUPAC Name":"(3S,4S)-4-Amino-3-hydroxy-6-methylheptanoic acid","Molecular Formula":"C8H17NO3","SMILES":"CC(C)C[C@H](N)[C@@H](O)CC(O)=O","InChI":"InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1","InChIKey":"DFVFTMTWCUHJBL-BQBZGAKWSA-N","Average Mass":175.228,"Monoisotopic Mass":175.12084}
{"CAS":"5796-17-8","Substance Name":"Dopa D-form","IUPAC Name":"3-Hydroxy-D-tyrosine","Molecular Formula":"C9H11NO4","SMILES":"N[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1","InChIKey":"WTDRDQBEARUVNC-ZCFIWIBFSA-N","Average Mass":197.19,"Monoisotopic Mass":197.06881}
{"CAS":"123040-69-7","Substance Name":"Azasetron","IUPAC Name":"N-(1-Azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide","Molecular Formula":"C17H20ClN3O3","SMILES":"CN1C(=O)COC2=C(C=C(Cl)C=C12)C(=O)NC1CN2CCC1CC2","InChI":"InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)","InChIKey":"WUKZPHOXUVCQOR-UHFFFAOYSA-N","Average Mass":349.82,"Monoisotopic Mass":349.11932}
{"CAS":"29617-75-2","Substance Name":"Eupalin","IUPAC Name":"5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside","Molecular Formula":"C23H24O11","SMILES":"COC1=C(OC)C(O)=C2C(=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C(OC2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C23H24O11/c1-9-15(25)18(28)19(29)23(32-9)34-22-17(27)14-12(8-13(30-2)21(31-3)16(14)26)33-20(22)10-4-6-11(24)7-5-10/h4-9,15,18-19,23-26,28-29H,1-3H3/t9-,15-,18+,19+,23-/m0/s1","InChIKey":"CXVSHWFUBVZVSW-YPNBZCAISA-N","Average Mass":476.434,"Monoisotopic Mass":476.13186}
{"CAS":"51234-28-7","Substance Name":"Benoxaprofen","IUPAC Name":"2-[2-(4-Chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid","Molecular Formula":"C16H12ClNO3","SMILES":"CC(C(O)=O)C1=CC=C2OC(=NC2=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)","InChIKey":"MITFXPHMIHQXPI-UHFFFAOYSA-N","Average Mass":301.73,"Monoisotopic Mass":301.05057}
{"CAS":"19605-80-2","Substance Name":"Taxusin","IUPAC Name":"5alpha,9alpha,10beta,13alpha-Taxa-4(20),11-diene-5,9,10,13-tetrayl tetraacetate","Molecular Formula":"C28H40O8","SMILES":"[H][C@]12C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C","InChI":"InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1","InChIKey":"SKJSIVQEPKBFTJ-HUWILPJBSA-N","Average Mass":504.62,"Monoisotopic Mass":504.27232}
{"CAS":"488-59-5","Substance Name":"scyllo-Inositol","IUPAC Name":"(1r,2r,3r,4r,5r,6r)-Cyclohexane-1,2,3,4,5,6-hexol","Molecular Formula":"C6H12O6","SMILES":"O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-","InChIKey":"CDAISMWEOUEBRE-CDRYSYESNA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"99-05-8","Substance Name":"Benzoic acid, 3-amino-","IUPAC Name":"3-Aminobenzoic acid","Molecular Formula":"C7H7NO2","SMILES":"NC1=CC=CC(=C1)C(O)=O","InChI":"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","InChIKey":"XFDUHJPVQKIXHO-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"1590-87-0","Substance Name":"Disilane","Molecular Formula":"Si2","SMILES":"[Si][Si]","InChI":"InChI=1S/Si2/c1-2","InChIKey":"NTQGILPNLZZOJH-UHFFFAOYSA-N","Average Mass":56.17,"Monoisotopic Mass":55.95385}
{"CAS":"250364-00-2","Substance Name":"Kraton Liquid L 207"}
{"CAS":"1312-76-1","Substance Name":"Potassium silicate","IUPAC Name":"Potassium hydroxy(oxo)silanolate","Molecular Formula":"HKO3Si","SMILES":"[K+].O[Si]([O-])=O","InChI":"InChI=1S/K.HO3Si/c;1-4(2)3/h;1H/q+1;-1","InChIKey":"WMWBFVSTSRDWRL-UHFFFAOYSA-N","Average Mass":116.188,"Monoisotopic Mass":115.9332}
{"CAS":"1313-85-5","Substance Name":"Sodium selenide (Na2Se)","IUPAC Name":"Disodium selenide","Molecular Formula":"Na2Se","SMILES":"[Na+].[Na+].[Se--]","InChI":"InChI=1S/2Na.Se/q2*+1;-2","InChIKey":"VPQBLCVGUWPDHV-UHFFFAOYSA-N","Average Mass":124.951,"Monoisotopic Mass":125.89606}
{"CAS":"1000-82-4","Substance Name":"1-(Hydroxymethyl)urea","IUPAC Name":"N-(Hydroxymethyl)urea","Molecular Formula":"C2H6N2O2","SMILES":"NC(=O)NCO","InChI":"InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)","InChIKey":"VGGLHLAESQEWCR-UHFFFAOYSA-N","Average Mass":90.082,"Monoisotopic Mass":90.04293}
{"CAS":"97-94-9","Substance Name":"Triethylborane","IUPAC Name":"Triethylborane","Molecular Formula":"C6H15B","SMILES":"CCB(CC)CC","InChI":"InChI=1S/C6H15B/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChIKey":"LALRXNPLTWZJIJ-UHFFFAOYSA-N","Average Mass":98,"Monoisotopic Mass":98.12668}
{"CAS":"37076-68-9","Substance Name":"(R)-Tegafur","IUPAC Name":"5-Fluoro-1-[(2R)-oxolan-2-yl]pyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C8H9FN2O3","SMILES":"FC1=CN([C@H]2CCCO2)C(=O)NC1=O","InChI":"InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)/t6-/m1/s1","InChIKey":"WFWLQNSHRPWKFK-ZCFIWIBFSA-N","Average Mass":200.169,"Monoisotopic Mass":200.05972}
{"CAS":"12036-44-1","Substance Name":"Thulium oxide (Tm2O3)","IUPAC Name":"Thulium oxide (2/3)","Molecular Formula":"O3Tm2","SMILES":"[O--].[O--].[O--].[Tm+3].[Tm+3]","InChI":"InChI=1S/3O.2Tm/q3*-2;2*+3","InChIKey":"ZIKATJAYWZUJPY-UHFFFAOYSA-N","Average Mass":385.865,"Monoisotopic Mass":385.85318}
{"CAS":"56276-49-4","Substance Name":"3-(Phenylazo)-2,4-pentanedione","IUPAC Name":"3-(Phenyldiazenyl)pentane-2,4-dione","Molecular Formula":"C11H12N2O2","SMILES":"CC(=O)C(N=NC1=CC=CC=C1)C(C)=O","InChI":"InChI=1S/C11H12N2O2/c1-8(14)11(9(2)15)13-12-10-6-4-3-5-7-10/h3-7,11H,1-2H3","InChIKey":"KZPRCESDIPAEAE-UHFFFAOYSA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"14127-55-0","Substance Name":"Iron(6+)","IUPAC Name":"Iron(6+)","Molecular Formula":"Fe","SMILES":"[Fe+6]","InChI":"InChI=1S/Fe/q+6","InChIKey":"FOKDVQZWYLHGGQ-UHFFFAOYSA-N","Average Mass":55.842,"Monoisotopic Mass":55.93165}
{"CAS":"1951-25-3","Substance Name":"Amiodarone","IUPAC Name":"(2-Butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone","Molecular Formula":"C25H29I2NO3","SMILES":"CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1","InChI":"InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3","InChIKey":"IYIKLHRQXLHMJQ-UHFFFAOYSA-N","Average Mass":645.32,"Monoisotopic Mass":645.02368}
{"CAS":"4145-93-1","Substance Name":"2,5-Dihydro-2,4,5-trimethylthiazoline","IUPAC Name":"2,4,5-Trimethyl-4,5-dihydro-1,3-thiazole","Molecular Formula":"C6H11NS","SMILES":"CC1SC(C)=NC1C","InChI":"InChI=1/C6H11NS/c1-4-5(2)8-6(3)7-4/h4-5H,1-3H3","InChIKey":"CIEKNJJOENYFQL-UHFFFAOYSA-N","Average Mass":129.22,"Monoisotopic Mass":129.06122}
{"CAS":"452-35-7","Substance Name":"Ethoxzolamide","IUPAC Name":"6-Ethoxy-1,3-benzothiazole-2-sulfonamide","Molecular Formula":"C9H10N2O3S2","SMILES":"CCOC1=CC=C2N=C(SC2=C1)S(N)(=O)=O","InChI":"InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)","InChIKey":"OUZWUKMCLIBBOG-UHFFFAOYSA-N","Average Mass":258.31,"Monoisotopic Mass":258.01328}
{"CAS":"7803-55-6","Substance Name":"Ammonium metavanadate","IUPAC Name":"Ammonium tris(oxido)vanadate(1-)","Molecular Formula":"H4NO3V","SMILES":"[NH4+].O=[V-](=O)=O","InChI":"InChI=1S/H3N.3O.V/h1H3;;;;/q;;;;-1/p+1","InChIKey":"UXJVWJGDHIZPLD-UHFFFAOYSA-O","Average Mass":116.978,"Monoisotopic Mass":116.96308}
{"CAS":"203313-25-1","Substance Name":"Spirotetramat","IUPAC Name":"(5s,8s)-3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl ethyl carbonate","Molecular Formula":"C21H27NO5","SMILES":"CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1","InChI":"InChI=1/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+","InChIKey":"CLSVJBIHYWPGQY-GGYDESQDSA-N","Average Mass":373.449,"Monoisotopic Mass":373.18892}
{"CAS":"952006-95-0","Substance Name":"2-[4-(Cyclopropylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine","IUPAC Name":"2-[4-(Cyclopropylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine","Molecular Formula":"C13H19NO2S","SMILES":"COC1=CC(SC2CC2)=C(OC)C=C1CCN","InChI":"InChI=1S/C13H19NO2S/c1-15-11-8-13(17-10-3-4-10)12(16-2)7-9(11)5-6-14/h7-8,10H,3-6,14H2,1-2H3","InChIKey":"HHAPMOUVSYQKLK-UHFFFAOYSA-N","Average Mass":253.36,"Monoisotopic Mass":253.11365}
{"CAS":"12424-49-6","Substance Name":"Shungite"}
{"CAS":"85-86-9","Substance Name":"C.I. Solvent Red 23","IUPAC Name":"1-{[4-(Phenyldiazenyl)phenyl]diazenyl}naphthalen-2-ol","Molecular Formula":"C22H16N4O","SMILES":"OC1=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C2=CC=CC=C2C=C1","InChI":"InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H","InChIKey":"FHNINJWBTRXEBC-UHFFFAOYSA-N","Average Mass":352.397,"Monoisotopic Mass":352.13241}
{"CAS":"128126-46-5","Substance Name":"Tan 1057C","IUPAC Name":"N-[(E)-(2-{[(2R,5S)-5-{3-[(Diaminomethylidene)amino]propyl}-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl}hydrazinyl)methylidene]urea","Molecular Formula":"C13H25N9O3","SMILES":"CN1[C@H](CNN\\C=N\\C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CC1=O","InChI":"InChI=1S/C13H25N9O3/c1-22-9(6-19-20-7-18-13(16)25)11(24)21-8(5-10(22)23)3-2-4-17-12(14)15/h7-9,19H,2-6H2,1H3,(H,21,24)(H4,14,15,17)(H3,16,18,20,25)/t8-,9+/m0/s1","InChIKey":"PNFFUPQADHHLMN-DTWKUNHWSA-N","Average Mass":355.403,"Monoisotopic Mass":355.20804}
{"CAS":"50-71-5","Substance Name":"Alloxan","IUPAC Name":"1,3-Diazinane-2,4,5,6-tetrone","Molecular Formula":"C4H2N2O4","SMILES":"O=C1NC(=O)C(=O)C(=O)N1","InChI":"InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)","InChIKey":"HIMXGTXNXJYFGB-UHFFFAOYSA-N","Average Mass":142.07,"Monoisotopic Mass":142.00146}
{"CAS":"75949-60-9","Substance Name":"(E)-1-(tert-Butylamino)-3-(2-(2-(3-methyl-5-isoxazolyl)vinyl)phenoxy)-2-propanol","Molecular Formula":"C19H26N2O3","SMILES":"CC1=NOC(\\C=C\\C2=CC=CC=C2OCC(O)CNC(C)(C)C)=C1","InChI":"InChI=1/C19H26N2O3/c1-14-11-17(24-21-14)10-9-15-7-5-6-8-18(15)23-13-16(22)12-20-19(2,3)4/h5-11,16,20,22H,12-13H2,1-4H3/b10-9+","InChIKey":"MOIVIHVEHZGRGG-MDZDMXLPSA-N","Average Mass":330.428,"Monoisotopic Mass":330.19434}
{"CAS":"12195-50-5","Substance Name":"Sodium hydrogen selenide","IUPAC Name":"Sodium hydroselenide","Molecular Formula":"HNaSe","SMILES":"[Na][SeH]","InChI":"InChI=1S/Na.H2Se/h;1H2/q+1;/p-1","InChIKey":"RBRLCUAPGJEAOP-UHFFFAOYSA-M","Average Mass":102.969,"Monoisotopic Mass":103.91412}
{"CAS":"10361-65-6","Substance Name":"Phosphoric acid, ammonium salt (1:3)","IUPAC Name":"Triammonium phosphate","Molecular Formula":"H12N3O4P","SMILES":"[NH4+].[NH4+].[NH4+].[O-]P([O-])([O-])=O","InChI":"InChI=1S/3H3N.H3O4P/c;;;1-5(2,3)4/h3*1H3;(H3,1,2,3,4)","InChIKey":"ZRIUUUJAJJNDSS-UHFFFAOYSA-N","Average Mass":149.087,"Monoisotopic Mass":149.05654}
{"CAS":"444805-28-1","Substance Name":"Brincidofovir","IUPAC Name":"3-(Hexadecyloxy)propyl hydrogen ({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonate","Molecular Formula":"C27H52N3O7P","SMILES":"CCCCCCCCCCCCCCCCOCCCOP(O)(=O)CO[C@H](CO)CN1C=CC(N)=NC1=O","InChI":"InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1","InChIKey":"WXJFKKQWPMNTIM-VWLOTQADSA-N","Average Mass":561.701,"Monoisotopic Mass":561.35429}
{"CAS":"111-33-1","Substance Name":"N,N'-Dimethylpropane-1,3-diamine","IUPAC Name":"N~1~,N~3~-Dimethylpropane-1,3-diamine","Molecular Formula":"C5H14N2","SMILES":"CNCCCNC","InChI":"InChI=1S/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3","InChIKey":"UQUPIHHYKUEXQD-UHFFFAOYSA-N","Average Mass":102.181,"Monoisotopic Mass":102.1157}
{"CAS":"843660-54-8","Substance Name":"3-(3,4-Dichlorophenyl)-2-(methoxymethyl)-8-azabicyclo[3.2.1]octane","IUPAC Name":"3-(3,4-Dichlorophenyl)-2-(methoxymethyl)-8-azabicyclo[3.2.1]octane","Molecular Formula":"C15H19Cl2NO","SMILES":"COCC1C2CCC(CC1C1=CC(Cl)=C(Cl)C=C1)N2","InChI":"InChI=1S/C15H19Cl2NO/c1-19-8-12-11(7-10-3-5-15(12)18-10)9-2-4-13(16)14(17)6-9/h2,4,6,10-12,15,18H,3,5,7-8H2,1H3","InChIKey":"FPTPUYCHSWIWIB-UHFFFAOYSA-N","Average Mass":300.22,"Monoisotopic Mass":299.08437}
{"CAS":"104615-18-1","Substance Name":"9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine","IUPAC Name":"9-Chloro-2-(furan-2-yl)[1,2,4]triazolo[1,5-c]quinazolin-5-amine","Molecular Formula":"C13H8ClN5O","SMILES":"NC1=NC2=C(C=C(Cl)C=C2)C2=NC(=NN12)C1=CC=CO1","InChI":"InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)","InChIKey":"MSJODEOZODDVGW-UHFFFAOYSA-N","Average Mass":285.69,"Monoisotopic Mass":285.04174}
{"CAS":"13392-18-2","Substance Name":"Fenoterol","IUPAC Name":"5-(1-Hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol","Molecular Formula":"C17H21NO4","SMILES":"CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3","InChIKey":"LSLYOANBFKQKPT-UHFFFAOYSA-N","Average Mass":303.358,"Monoisotopic Mass":303.14706}
{"CAS":"776-74-9","Substance Name":"Bromodiphenylmethane","IUPAC Name":"1,1'-(Bromomethylene)dibenzene","Molecular Formula":"C13H11Br","SMILES":"BrC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H11Br/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H","InChIKey":"OQROAIRCEOBYJA-UHFFFAOYSA-N","Average Mass":247.135,"Monoisotopic Mass":246.00441}
{"CAS":"1802489-71-9","Substance Name":"4-Fluorofuranyl fentanyl","IUPAC Name":"N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide","Molecular Formula":"C24H25FN2O2","SMILES":"FC1=CC=C(C=C1)N(C1CCN(CCC2=CC=CC=C2)CC1)C(=O)C1=CC=CO1","InChI":"InChI=1S/C24H25FN2O2/c25-20-8-10-21(11-9-20)27(24(28)23-7-4-18-29-23)22-13-16-26(17-14-22)15-12-19-5-2-1-3-6-19/h1-11,18,22H,12-17H2","InChIKey":"MGEQOAJOFFXWTR-UHFFFAOYSA-N","Average Mass":392.474,"Monoisotopic Mass":392.19001}
{"CAS":"1986-70-5","Substance Name":"Calotropin","IUPAC Name":"(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)icosahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin\ne-13a-carbaldehyde","Molecular Formula":"C29H40O9","SMILES":"C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1","InChI":"InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1","InChIKey":"OWPWFVVPBYFKBG-NYVHBPEFSA-N","Average Mass":532.63,"Monoisotopic Mass":532.26723}
{"CAS":"631-61-8","Substance Name":"Ammonium acetate","IUPAC Name":"Ammonium acetate","Molecular Formula":"C2H7NO2","SMILES":"[NH4+].CC([O-])=O","InChI":"InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3","InChIKey":"USFZMSVCRYTOJT-UHFFFAOYSA-N","Average Mass":77.083,"Monoisotopic Mass":77.04768}
{"CAS":"192461-10-2","Substance Name":"Tropoxane (O-1072)","Molecular Formula":"C15H16Cl2O3","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC(Cl)=C(Cl)C=C1)O2","InChI":"InChI=1S/C15H16Cl2O3/c1-19-15(18)14-10(7-9-3-5-13(14)20-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14H,3,5,7H2,1H3/t9-,10+,13+,14-/m0/s1","InChIKey":"DHXANQGCRAVCSQ-PJQZNRQZSA-N","Average Mass":315.19,"Monoisotopic Mass":314.04765}
{"CAS":"941-55-9","Substance Name":"p-Toluenesulfonyl azide","IUPAC Name":"1-(4-Methylbenzene-1-sulfonyl)-2lambda~5~-triaz-1-en-2-yne","Molecular Formula":"C7H7N3O2S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)N=[N]#N","InChI":"InChI=1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3","InChIKey":"NDLIRBZKZSDGSO-UHFFFAOYSA-N","Average Mass":197.21,"Monoisotopic Mass":197.0259}
{"CAS":"17958-43-9","Substance Name":"Amabiline","IUPAC Name":"[(7aS)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate","Molecular Formula":"C15H25NO4","SMILES":"[H][C@@]12CCCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O","InChI":"InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1","InChIKey":"DRVWTOSBCBKXOR-WHOFXGATSA-N","Average Mass":283.368,"Monoisotopic Mass":283.17836}
{"CAS":"72059-45-1","Substance Name":"Leukotriene A4","IUPAC Name":"4-{(2S,3S)-3-[(1E,3E,5Z,8Z)-Tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl}butanoic acid","Molecular Formula":"C20H30O3","SMILES":"CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O","InChI":"InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1","InChIKey":"UFPQIRYSPUYQHK-WAQVJNLQSA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"38932-80-8","Substance Name":"Tetrabutylammonium Tribromide","Molecular Formula":"C16H36Br3N","SMILES":"Br[Br-]Br.CCCC[N+](CCCC)(CCCC)CCCC","InChI":"InChI=1S/C16H36N.Br3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-2/h5-16H2,1-4H3;/q+1;-1","InChIKey":"XXSLZJZUSYNITM-UHFFFAOYSA-N","Average Mass":482.183,"Monoisotopic Mass":479.03979}
{"CAS":"141579-54-6","Substance Name":"Fenleuton","IUPAC Name":"N-{4-[3-(4-Fluorophenoxy)phenyl]but-3-yn-2-yl}-N-hydroxyurea","Molecular Formula":"C17H15FN2O3","SMILES":"CC(C#CC1=CC(OC2=CC=C(F)C=C2)=CC=C1)N(O)C(N)=O","InChI":"InChI=1/C17H15FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-4,7-12,22H,1H3,(H2,19,21)","InChIKey":"MWXPQCKCKPYBDR-UHFFFAOYSA-N","Average Mass":314.316,"Monoisotopic Mass":314.10667}
{"CAS":"148717-90-2","Substance Name":"Squalamine","IUPAC Name":"(24R)-3beta-({3-[(4-Aminobutyl)amino]propyl}amino)-7alpha-hydroxy-5alpha-cholestan-24-yl hydrogen sulfate","Molecular Formula":"C34H65N3O5S","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCNCCCCN)[C@H](C)CC[C@@H](OS(O)(=O)=O)C(C)C","InChI":"InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1","InChIKey":"UIRKNQLZZXALBI-MSVGPLKSSA-N","Average Mass":627.97,"Monoisotopic Mass":627.46449}
{"CAS":"4337-71-7","Substance Name":"Catalpic acid","Molecular Formula":"C18H30O2","SMILES":"CCCC\\C=C/C=C/C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9+","InChIKey":"CUXYLFPMQMFGPL-WJTNUVGISA-N","Average Mass":278.436,"Monoisotopic Mass":278.22458}
{"CAS":"1244028-73-6","Substance Name":"[1-(Cyclohexylmethyl)-7-methoxy-1H-indol-3-yl][(3R,5S)-3,4,5-trimethyl-1-piperazinyl]methanone","Molecular Formula":"C24H35N3O2","SMILES":"COC1=C2N(CC3CCCCC3)C=C(C(=O)N3C[C@H](C)N(C)[C@H](C)C3)C2=CC=C1","InChI":"InChI=1S/C24H35N3O2/c1-17-13-27(14-18(2)25(17)3)24(28)21-16-26(15-19-9-6-5-7-10-19)23-20(21)11-8-12-22(23)29-4/h8,11-12,16-19H,5-7,9-10,13-15H2,1-4H3/t17-,18+","InChIKey":"DMYGECJTVMCGEP-HDICACEKSA-N","Average Mass":397.563,"Monoisotopic Mass":397.27293}
{"CAS":"4691-65-0","Substance Name":"Disodium inosinate","IUPAC Name":"Disodium 5'-O-phosphonatoinosine","Molecular Formula":"C10H11N4Na2O8P","SMILES":"[Na+].[Na+].O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O","InChI":"InChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1","InChIKey":"AANLCWYVVNBGEE-IDIVVRGQSA-L","Average Mass":392.171,"Monoisotopic Mass":392.01099}
{"CAS":"15140-27-9","Substance Name":"17beta-Estra-1,3,5(10)-triene-3,17-diol 17-cyclohexanecarboxylate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl cyclohexanecarboxylate","Molecular Formula":"C25H34O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)C3CCCCC3)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C25H34O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h8,10,15-16,20-23,26H,2-7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1","InChIKey":"IVRCALGRJCHPRV-BZDYCCQFSA-N","Average Mass":382.544,"Monoisotopic Mass":382.25079}
{"CAS":"13760-41-3","Substance Name":"Protactinium pentachloride","Molecular Formula":"Cl5Pa","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Pa+5]","InChI":"InChI=1S/5ClH.Pa/h5*1H;/q;;;;;+5/p-5","InChIKey":"QRPCDPJECLHYKR-UHFFFAOYSA-I","Average Mass":408.29,"Monoisotopic Mass":405.88015}
{"CAS":"467-77-6","Substance Name":"Methyl ibogamine-18-carboxylate","IUPAC Name":"Methyl (6xi)-ibogamine-18-carboxylate","Molecular Formula":"C21H26N2O2","SMILES":"[H][C@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=CC=CC=C14)[C@@]3(C2)C(=O)OC","InChI":"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21-/m1/s1","InChIKey":"NVVDQMVGALBDGE-PZXGUROGSA-N","Average Mass":338.451,"Monoisotopic Mass":338.19943}
{"CAS":"67-66-3","Substance Name":"Chloroform","IUPAC Name":"Trichloromethane","Molecular Formula":"CHCl3","SMILES":"ClC(Cl)Cl","InChI":"InChI=1S/CHCl3/c2-1(3)4/h1H","InChIKey":"HEDRZPFGACZZDS-UHFFFAOYSA-N","Average Mass":119.37,"Monoisotopic Mass":117.91438}
{"CAS":"1074-82-4","Substance Name":"Potassium 1,3-dioxo-1,3-dihydroisoindol-2-ide","IUPAC Name":"Potassium 1,3-dioxo-1,3-dihydroisoindol-2-ide","Molecular Formula":"C8H4KNO2","SMILES":"[K+].O=C1[N-]C(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C8H5NO2.K/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h1-4H,(H,9,10,11);/q;+1/p-1","InChIKey":"FYRHIOVKTDQVFC-UHFFFAOYSA-M","Average Mass":185.223,"Monoisotopic Mass":184.98791}
{"CAS":"52-51-7","Substance Name":"Bronopol","IUPAC Name":"2-Bromo-2-nitropropane-1,3-diol","Molecular Formula":"C3H6BrNO4","SMILES":"OCC(Br)(CO)[N+]([O-])=O","InChI":"InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2","InChIKey":"LVDKZNITIUWNER-UHFFFAOYSA-N","Average Mass":199.988,"Monoisotopic Mass":198.94802}
{"CAS":"15301-52-7","Substance Name":"1-[2-(Morpholin-4-yl)ethyl][[1,1'-bi(cyclopentan)]-1'-en]-2-one","IUPAC Name":"1-[2-(Morpholin-4-yl)ethyl][[1,1'-bi(cyclopentan)]-1'-en]-2-one","Molecular Formula":"C16H25NO2","SMILES":"O=C1CCCC1(CCN1CCOCC1)C1=CCCC1","InChI":"InChI=1S/C16H25NO2/c18-15-6-3-7-16(15,14-4-1-2-5-14)8-9-17-10-12-19-13-11-17/h4H,1-3,5-13H2","InChIKey":"KUOYUNPLUMKQIF-UHFFFAOYSA-N","Average Mass":263.381,"Monoisotopic Mass":263.18853}
{"CAS":"NOCAS_863014","Substance Name":"17-Hydroxy-6-methylpregn-4-en-20-one","IUPAC Name":"17-Hydroxy-6-methylpregn-4-en-20-one","Molecular Formula":"C22H34O2","SMILES":"CC1CC2C3CCC(O)(C(C)=O)C3(C)CCC2C2(C)CCCC=C12","InChI":"InChI=1/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3","InChIKey":"GAIHSQSRHYQICG-UHFFFAOYSA-N","Average Mass":330.512,"Monoisotopic Mass":330.25588}
{"CAS":"373-52-4","Substance Name":"Bromofluoromethane","IUPAC Name":"Bromo(fluoro)methane","Molecular Formula":"CH2BrF","SMILES":"FCBr","InChI":"InChI=1S/CH2BrF/c2-1-3/h1H2","InChIKey":"LHMHCLYDBQOYTO-UHFFFAOYSA-N","Average Mass":112.929,"Monoisotopic Mass":111.93239}
{"CAS":"131-01-1","Substance Name":"Deserpidine","IUPAC Name":"Methyl 17alpha-methoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate","Molecular Formula":"C32H38N2O8","SMILES":"[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2","InChI":"InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1","InChIKey":"CVBMAZKKCSYWQR-WCGOZPBSSA-N","Average Mass":578.662,"Monoisotopic Mass":578.26282}
{"CAS":"1048038-90-9","Substance Name":"4-Oxo-1-pentyl-6-(propan-2-yl)-N-(tricyclo[3.3.1.1~3,7~]decan-1-yl)-1,4-dihydroquinoline-3-carboxamide","IUPAC Name":"N-(Adamantan-1-yl)-4-oxo-1-pentyl-6-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide","Molecular Formula":"C28H38N2O2","SMILES":"[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)C1=CN(CCCCC)C2=C(C=C(C=C2)C(C)C)C1=O","InChI":"InChI=1S/C28H38N2O2/c1-4-5-6-9-30-17-24(26(31)23-13-22(18(2)3)7-8-25(23)30)27(32)29-28-14-19-10-20(15-28)12-21(11-19)16-28/h7-8,13,17-21H,4-6,9-12,14-16H2,1-3H3,(H,29,32)","InChIKey":"KUMKLUDNETVLDS-UHFFFAOYSA-N","Average Mass":434.624,"Monoisotopic Mass":434.29333}
{"CAS":"25092-41-5","Substance Name":"Norgestomet","IUPAC Name":"11beta-Methyl-3,20-dioxo-19-norpregn-4-en-17-yl acetate","Molecular Formula":"C23H32O4","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3/t13-,18-,19-,20-,21+,22-,23-/m0/s1","InChIKey":"IWSXBCZCPVUWHT-VIFKTUCRSA-N","Average Mass":372.505,"Monoisotopic Mass":372.23006}
{"CAS":"7440-03-1","Substance Name":"Niobium","IUPAC Name":"Niobium","Molecular Formula":"Nb","SMILES":"[Nb]","InChI":"InChI=1S/Nb","InChIKey":"GUCVJGMIXFAOAE-UHFFFAOYSA-N","Average Mass":92.90637,"Monoisotopic Mass":92.90637}
{"CAS":"188116-08-7","Substance Name":"1-(4-Chlorophenyl)-1,5-dihydro-4-(1-piperidinyl)-2H-imidazol-2-one","IUPAC Name":"1-(4-Chlorophenyl)-4-(piperidin-1-yl)-1,5-dihydro-2H-imidazol-2-one","Molecular Formula":"C14H16ClN3O","SMILES":"ClC1=CC=C(C=C1)N1CC(=NC1=O)N1CCCCC1","InChI":"InChI=1S/C14H16ClN3O/c15-11-4-6-12(7-5-11)18-10-13(16-14(18)19)17-8-2-1-3-9-17/h4-7H,1-3,8-10H2","InChIKey":"YGXIELIREXEJQN-UHFFFAOYSA-N","Average Mass":277.75,"Monoisotopic Mass":277.09819}
{"CAS":"626-38-0","Substance Name":"2-Pentanyl acetate","IUPAC Name":"Pentan-2-yl acetate","Molecular Formula":"C7H14O2","SMILES":"CCCC(C)OC(C)=O","InChI":"InChI=1/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3","InChIKey":"GQKZRWSUJHVIPE-UHFFFAOYSA-N","Average Mass":130.187,"Monoisotopic Mass":130.09938}
{"CAS":"461-55-2","Substance Name":"Butyrate","IUPAC Name":"Butanoate","Molecular Formula":"C4H7O2","SMILES":"CCCC([O-])=O","InChI":"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1","InChIKey":"FERIUCNNQQJTOY-UHFFFAOYSA-M","Average Mass":87.099,"Monoisotopic Mass":87.04515}
{"CAS":"84611-23-4","Substance Name":"Erdosteine","IUPAC Name":"({2-Oxo-2-[(2-oxothiolan-3-yl)amino]ethyl}sulfanyl)acetic acid","Molecular Formula":"C8H11NO4S2","SMILES":"OC(=O)CSCC(=O)NC1CCSC1=O","InChI":"InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)","InChIKey":"QGFORSXNKQLDNO-UHFFFAOYSA-N","Average Mass":249.3,"Monoisotopic Mass":249.01295}
{"CAS":"130931-83-8","Substance Name":"(+)-Vince lactam","Molecular Formula":"C6H7NO","SMILES":"O=C1N[C@H]2C[C@@H]1C=C2","InChI":"InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1","InChIKey":"DDUFYKNOXPZZIW-CRCLSJGQSA-N","Average Mass":109.128,"Monoisotopic Mass":109.05276}
{"CAS":"206129-88-6","Substance Name":"KF-26777","Molecular Formula":"C16H16BrN5O","SMILES":"CCCN1C2=C(N=C(N2)C2=CC=C(Br)C=C2)C2=NCCN2C1=O","InChI":"InChI=1S/C16H16BrN5O/c1-2-8-21-15-12(14-18-7-9-22(14)16(21)23)19-13(20-15)10-3-5-11(17)6-4-10/h3-6H,2,7-9H2,1H3,(H,19,20)","InChIKey":"GYGNZJDWTHECQT-UHFFFAOYSA-N","Average Mass":374.242,"Monoisotopic Mass":373.05382}
{"CAS":"583-63-1","Substance Name":"o-Benzoquinone","IUPAC Name":"Cyclohexa-3,5-diene-1,2-dione","Molecular Formula":"C6H4O2","SMILES":"O=C1C=CC=CC1=O","InChI":"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","InChIKey":"WOAHJDHKFWSLKE-UHFFFAOYSA-N","Average Mass":108.096,"Monoisotopic Mass":108.02113}
{"CAS":"69854-49-5","Substance Name":"2-(2,5-Dimethoxy-4-methylphenyl)cyclopropanamine","IUPAC Name":"2-(2,5-Dimethoxy-4-methylphenyl)cyclopropan-1-amine","Molecular Formula":"C12H17NO2","SMILES":"COC1=CC(C)=C(OC)C=C1C1CC1N","InChI":"InChI=1/C12H17NO2/c1-7-4-12(15-3)9(6-11(7)14-2)8-5-10(8)13/h4,6,8,10H,5,13H2,1-3H3","InChIKey":"HYVPPECPQRBJEQ-UHFFFAOYSA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"34994-11-1","Substance Name":"N(6)-(4-Amino-2-hydroxybutyl)-L-lysine","IUPAC Name":"N~6~-[(2R)-4-Amino-2-hydroxybutyl]-L-lysine","Molecular Formula":"C10H23N3O3","SMILES":"NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O","InChI":"InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1","InChIKey":"BZUIJMCJNWUGKQ-BDAKNGLRSA-N","Average Mass":233.312,"Monoisotopic Mass":233.17394}
{"CAS":"68038-71-1","Substance Name":"Bacillus thuringiensis"}
{"CAS":"126-44-3","Substance Name":"Citrate","IUPAC Name":"2-Hydroxypropane-1,2,3-tricarboxylate","Molecular Formula":"C6H5O7","SMILES":"OC(CC([O-])=O)(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3","InChIKey":"KRKNYBCHXYNGOX-UHFFFAOYSA-K","Average Mass":189.101,"Monoisotopic Mass":189.00517}
{"CAS":"67287-49-4","Substance Name":"(+/-)- SKF 38393","IUPAC Name":"1-Phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol","Molecular Formula":"C16H17NO2","SMILES":"OC1=C(O)C=C2C(CNCCC2=C1)C1=CC=CC=C1","InChI":"InChI=1/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2","InChIKey":"JUDKOGFHZYMDMF-UHFFFAOYSA-N","Average Mass":255.317,"Monoisotopic Mass":255.12593}
{"CAS":"100435-20-9","Substance Name":"Sodium hyponitrite","Molecular Formula":"N2Na2O2","SMILES":"[Na+].[Na+].[O-]\\N=N\\[O-]","InChI":"InChI=1S/H2N2O2.2Na/c3-1-2-4;;/h(H,1,4)(H,2,3);;/q;2*+1/p-2","InChIKey":"HLJWMCUZPYEUDI-UHFFFAOYSA-L","Average Mass":105.992,"Monoisotopic Mass":105.97552}
{"CAS":"NOCAS_1030411","Substance Name":"ATL-444","Molecular Formula":"C17H19N5O","SMILES":"C[C@@H]1CCC[C@](O)(C1)C#CC1=NC(N)=C2N=CN(CC#C)C2=N1","InChI":"InChI=1S/C17H19N5O/c1-3-9-22-11-19-14-15(18)20-13(21-16(14)22)6-8-17(23)7-4-5-12(2)10-17/h1,11-12,23H,4-5,7,9-10H2,2H3,(H2,18,20,21)/t12-,17-/m1/s1","InChIKey":"VEJLEEFUXFQSHP-SJKOYZFVSA-N","Average Mass":309.373,"Monoisotopic Mass":309.15896}
{"CAS":"56-23-5","Substance Name":"Carbon tetrachloride","IUPAC Name":"Tetrachloromethane","Molecular Formula":"CCl4","SMILES":"ClC(Cl)(Cl)Cl","InChI":"InChI=1S/CCl4/c2-1(3,4)5","InChIKey":"VZGDMQKNWNREIO-UHFFFAOYSA-N","Average Mass":153.81,"Monoisotopic Mass":151.87541}
{"CAS":"NOCAS_1045437","Substance Name":"Copper(1+) nitrate","Molecular Formula":"CuNO3","SMILES":"[Cu+].[O-][N+]([O-])=O","InChI":"InChI=1S/Cu.NO3/c;2-1(3)4/q+1;-1","InChIKey":"XVOMHXSMRIJNDW-UHFFFAOYSA-N","Average Mass":125.55,"Monoisotopic Mass":124.91742}
{"CAS":"14984-81-7","Substance Name":"Selenonyl fluoride","IUPAC Name":"Selenic difluoride","Molecular Formula":"F2O2Se","SMILES":"F[Se](F)(=O)=O","InChI":"InChI=1S/F2O2Se/c1-5(2,3)4","InChIKey":"VCPFQVXWYPMUKZ-UHFFFAOYSA-N","Average Mass":148.966,"Monoisotopic Mass":149.90316}
{"CAS":"5118-30-9","Substance Name":"Litracen","IUPAC Name":"3-(10,10-Dimethylanthracen-9(10H)-ylidene)-N-methylpropan-1-amine","Molecular Formula":"C20H23N","SMILES":"CNCCC=C1C2=CC=CC=C2C(C)(C)C2=CC=CC=C12","InChI":"InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3","InChIKey":"AUZMDLDJTGPIEA-UHFFFAOYSA-N","Average Mass":277.411,"Monoisotopic Mass":277.18305}
{"CAS":"630-06-8","Substance Name":"Hexatriacontane","IUPAC Name":"Hexatriacontane","Molecular Formula":"C36H74","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3","InChIKey":"YDLYQMBWCWFRAI-UHFFFAOYSA-N","Average Mass":506.988,"Monoisotopic Mass":506.57905}
{"CAS":"564-20-5","Substance Name":"(3aR)-(+)-Sclareolide","IUPAC Name":"(3aR,5aS,9aS,9bR)-3a,6,6,9a-Tetramethyldecahydronaphtho[2,1-b]furan-2(1H)-one","Molecular Formula":"C16H26O2","SMILES":"C[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CC(=O)O2","InChI":"InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1","InChIKey":"IMKJGXCIJJXALX-SHUKQUCYSA-N","Average Mass":250.382,"Monoisotopic Mass":250.19328}
{"CAS":"85618-21-9","Substance Name":"Octyl 1-thio-beta-D-glucopyranoside","IUPAC Name":"Octyl 1-thio-beta-D-glucopyranoside","Molecular Formula":"C14H28O5S","SMILES":"CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1","InChIKey":"CGVLVOOFCGWBCS-RGDJUOJXSA-N","Average Mass":308.43,"Monoisotopic Mass":308.16575}
{"CAS":"15572-68-6","Substance Name":"1,5-Dibromo-3-thiapentane 3-oxide","Molecular Formula":"C4H8Br2OS","SMILES":"BrCCS(=O)CCBr","InChI":"InChI=1S/C4H8Br2OS/c5-1-3-8(7)4-2-6/h1-4H2","InChIKey":"DRXUQRIPMTVDCS-UHFFFAOYSA-N","Average Mass":263.98,"Monoisotopic Mass":261.86626}
{"CAS":"NOCAS_860160","Substance Name":"1-Ethyl-7-methoxy-2-methyl-1,2,3,4-tetrahydrophenanthrene-2-carboxylic acid","IUPAC Name":"1-Ethyl-7-methoxy-2-methyl-1,2,3,4-tetrahydrophenanthrene-2-carboxylic acid","Molecular Formula":"C19H22O3","SMILES":"CCC1C2=CC=C3C=C(OC)C=CC3=C2CCC1(C)C(O)=O","InChI":"InChI=1/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)","InChIKey":"HZZSXUIUESWVSS-UHFFFAOYSA-N","Average Mass":298.382,"Monoisotopic Mass":298.1569}
{"CAS":"484-78-6","Substance Name":"2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid","IUPAC Name":"2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid","Molecular Formula":"C10H12N2O4","SMILES":"NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O","InChI":"InChI=1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)","InChIKey":"VCKPUUFAIGNJHC-UHFFFAOYSA-N","Average Mass":224.216,"Monoisotopic Mass":224.07971}
{"CAS":"13967-14-1","Substance Name":"Phosphinidene","IUPAC Name":"Phosphanylidene","Molecular Formula":"HP","InChI":"InChI=1S/HP/h1H","InChIKey":"BHEPBYXIRTUNPN-UHFFFAOYSA-N","Average Mass":31.982,"Monoisotopic Mass":31.98159}
{"CAS":"215803-78-4","Substance Name":"N-(trans-4-(2-(6-Cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl)cyclohexyl)-4-quinolinecarboxamide","IUPAC Name":"N-{(1r,4r)-4-[2-(6-Cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]cyclohexyl}quinoline-4-carboxamide","Molecular Formula":"C28H30N4O","SMILES":"O=C(N[C@H]1CC[C@H](CCN2CCC3=CC(=CC=C3C2)C#N)CC1)C1=CC=NC2=CC=CC=C12","InChI":"InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24-","InChIKey":"OLWRVVHPJFLNPW-LSNLESRRSA-N","Average Mass":438.575,"Monoisotopic Mass":438.24196}
{"CAS":"308070-21-5","Substance Name":"Elastolefin"}
{"CAS":"115966-23-9","Substance Name":"Urodilatin","IUPAC Name":"(3S,6S,9S,12S,15S)-1-{(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-{[(2S,5S,8S,11S,14S,17S,20S)-25-Amino-20-({(2S)-1-[(2S)-2-{[(2S,3R)-2-amino-3-hydroxybutanoyl]amino}propanoyl]pyrrolidine-2-ca\nrbonyl}amino)-8,11-bis(3-carbamimidamidopropyl)-2,5,17-tris(hydroxymethyl)-25-imino-14-(2-methylpropyl)-4,7,10,13,16,19-hexaoxo-3,6,9,12,15,18,24-heptaazapentacosanan-1-oyl]amino}-19-(3-amino-3-oxopro\npyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,3\n9,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl}-3-(2-amino-2-oxoethyl)-9-benzyl-12-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-1\n5-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oic acid (non-preferred name)","Molecular Formula":"C145H234N52O44S3","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O","InChI":"InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166)/t72-,73-,74-,75+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-/m0/s1","InChIKey":"IUCCYQIEZNQWRS-DWWHXVEHSA-N","Average Mass":3505.97,"Monoisotopic Mass":3503.68336}
{"CAS":"1314-41-6","Substance Name":"Lead tetraoxide"}
{"CAS":"88426-33-9","Substance Name":"Buparvaquone","IUPAC Name":"2-[(4-tert-Butylcyclohexyl)methyl]-3-hydroxynaphthalene-1,4-dione","Molecular Formula":"C21H26O3","SMILES":"CC(C)(C)C1CCC(CC2=C(O)C(=O)C3=CC=CC=C3C2=O)CC1","InChI":"InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,24H,8-12H2,1-3H3","InChIKey":"KLLIVCPQDTYMLC-UHFFFAOYSA-N","Average Mass":326.436,"Monoisotopic Mass":326.1882}
{"CAS":"NOCAS_1018228","Substance Name":"Dibenzoylmorphine","IUPAC Name":"17-Methyl-5alpha,6alpha-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dibenzoate","Molecular Formula":"C31H27NO5","SMILES":"CN1CC[C@@]23[C@H]4OC5=C2C(C[C@@H]1[C@@H]3C=C[C@@H]4OC(=O)C1=CC=CC=C1)=CC=C5OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C31H27NO5/c1-32-17-16-31-22-13-15-25(36-30(34)20-10-6-3-7-11-20)28(31)37-27-24(14-12-21(26(27)31)18-23(22)32)35-29(33)19-8-4-2-5-9-19/h2-15,22-23,25,28H,16-18H2,1H3/t22-,23+,25-,28-,31-/m0/s1","InChIKey":"TYRXZVFTBRIZFW-LTQSXOHQSA-N","Average Mass":493.559,"Monoisotopic Mass":493.18892}
{"CAS":"375345-95-2","Substance Name":"Mibampator","IUPAC Name":"N-[(2R)-2-(4'-{2-[(Methanesulfonyl)amino]ethyl}[1,1'-biphenyl]-4-yl)propyl]propane-2-sulfonamide","Molecular Formula":"C21H30N2O4S2","SMILES":"CC(C)S(=O)(=O)NC[C@H](C)C1=CC=C(C=C1)C1=CC=C(CCNS(C)(=O)=O)C=C1","InChI":"InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1","InChIKey":"ULRDYYKSPCRXAJ-KRWDZBQOSA-N","Average Mass":438.6,"Monoisotopic Mass":438.1647}
{"CAS":"5262-39-5","Substance Name":"Oxalylglycine","IUPAC Name":"N-Oxaloglycine","Molecular Formula":"C4H5NO5","SMILES":"OC(=O)CNC(=O)C(O)=O","InChI":"InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)","InChIKey":"BIMZLRFONYSTPT-UHFFFAOYSA-N","Average Mass":147.086,"Monoisotopic Mass":147.01677}
{"CAS":"51022-74-3","Substance Name":"Biliscopin","IUPAC Name":"3,3'-{Oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)azanediyl]}bis(2,4,6-triiodobenzoic acid)","Molecular Formula":"C22H18I6N2O9","SMILES":"OC(=O)C1=C(I)C(NC(=O)COCCOCCOCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I","InChI":"InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)","InChIKey":"JXMIBUGMYLQZGO-UHFFFAOYSA-N","Average Mass":1215.818,"Monoisotopic Mass":1215.52805}
{"CAS":"50892-23-4","Substance Name":"[4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio]acetic acid","IUPAC Name":"{[4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl}acetic acid","Molecular Formula":"C14H14ClN3O2S","SMILES":"CC1=C(C)C(NC2=NC(SCC(O)=O)=NC(Cl)=C2)=CC=C1","InChI":"InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)","InChIKey":"SZRPDCCEHVWOJX-UHFFFAOYSA-N","Average Mass":323.8,"Monoisotopic Mass":323.04953}
{"CAS":"NOCAS_859466","Substance Name":"Propane-1,2,3-triyl trioctadeca-9,12-dienoate","IUPAC Name":"Propane-1,2,3-triyl trioctadeca-9,12-dienoate","Molecular Formula":"C57H98O6","SMILES":"CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC","InChI":"InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3","InChIKey":"HBOQXIRUPVQLKX-UHFFFAOYSA-N","Average Mass":879.405,"Monoisotopic Mass":878.73634}
{"CAS":"7789-31-3","Substance Name":"Bromic acid","IUPAC Name":"Bromic acid","Molecular Formula":"BrHO3","SMILES":"O[Br](=O)=O","InChI":"InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)","InChIKey":"SXDBWCPKPHAZSM-UHFFFAOYSA-N","Average Mass":128.909,"Monoisotopic Mass":127.91091}
{"CAS":"13783-04-5","Substance Name":"Titanium bromide (TiBr2)","IUPAC Name":"Titanium(2+) dibromide","Molecular Formula":"Br2Ti","SMILES":"Br[Ti]Br","InChI":"InChI=1S/2BrH.Ti/h2*1H;/q;;+2/p-2","InChIKey":"AUZMWGNTACEWDV-UHFFFAOYSA-L","Average Mass":207.675,"Monoisotopic Mass":205.78462}
{"CAS":"103616-63-3","Substance Name":"Punicacortein D","IUPAC Name":"10-[2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0~5,18~.0~6,11~]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyc\nlo[25.8.0.0~2,7~.0~15,20~.0~21,30~.0~24,29~.0~28,33~]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone (non-preferred name)","Molecular Formula":"C48H28O30","SMILES":"OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O","InChI":"InChI=1/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2","InChIKey":"FESAEKUFXJFTFG-UHFFFAOYNA-N","Average Mass":1084.722,"Monoisotopic Mass":1084.06654}
{"CAS":"1182818-14-9","Substance Name":"1-(3-Fluorophenyl)-N-methylpropan-2-amine","IUPAC Name":"1-(3-Fluorophenyl)-N-methylpropan-2-amine","Molecular Formula":"C10H14FN","SMILES":"CNC(C)CC1=CC(F)=CC=C1","InChI":"InChI=1/C10H14FN/c1-8(12-2)6-9-4-3-5-10(11)7-9/h3-5,7-8,12H,6H2,1-2H3","InChIKey":"RRVAUTPWWWFYQT-UHFFFAOYSA-N","Average Mass":167.227,"Monoisotopic Mass":167.11103}
{"CAS":"160492-56-8","Substance Name":"N-[1-[3-[(3R)-1-Benzoyl-3-(3,4-dichlorophenyl)-3-piperidinyl]propyl]-4-phenyl-4-piperidinyl]-N-methylacetamide","Molecular Formula":"C35H41Cl2N3O2","SMILES":"CN(C(C)=O)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)C2=CC=CC=C2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1","InChIKey":"DZOJBGLFWINFBF-UMSFTDKQSA-N","Average Mass":606.63,"Monoisotopic Mass":605.25758}
{"CAS":"124858-35-1","Substance Name":"Nadifloxacin","IUPAC Name":"9-Fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid","Molecular Formula":"C19H21FN2O4","SMILES":"CC1CCC2=C(N3CCC(O)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O","InChI":"InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)","InChIKey":"JYJTVFIEFKZWCJ-UHFFFAOYSA-N","Average Mass":360.385,"Monoisotopic Mass":360.14853}
{"CAS":"4067-16-7","Substance Name":"Pentaethylenehexamine","IUPAC Name":"3,6,9,12-Tetraazatetradecane-1,14-diamine","Molecular Formula":"C10H28N6","SMILES":"NCCNCCNCCNCCNCCN","InChI":"InChI=1S/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2","InChIKey":"LSHROXHEILXKHM-UHFFFAOYSA-N","Average Mass":232.376,"Monoisotopic Mass":232.23755}
{"CAS":"596-27-0","Substance Name":"1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-","IUPAC Name":"3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one","Molecular Formula":"C22H18O4","SMILES":"CC1=CC(=CC=C1O)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C(C)=C1","InChI":"InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3","InChIKey":"CPBJMKMKNCRKQB-UHFFFAOYSA-N","Average Mass":346.382,"Monoisotopic Mass":346.12051}
{"CAS":"19210-06-1","Substance Name":"Phosphorodithioic acid, zinc salt (1:?)"}
{"CAS":"32809-16-8","Substance Name":"Procymidone","IUPAC Name":"3-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione","Molecular Formula":"C13H11Cl2NO2","SMILES":"CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1","InChI":"InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3","InChIKey":"QXJKBPAVAHBARF-UHFFFAOYSA-N","Average Mass":284.14,"Monoisotopic Mass":283.01668}
{"CAS":"1354632-16-8","Substance Name":"2,5-Dimethoxy-4-[2-[[(2-methoxyphenyl)methyl]amino]ethyl]benzonitrile","Molecular Formula":"C19H22N2O3","SMILES":"COC1=CC(C#N)=C(OC)C=C1CCNCC1=C(OC)C=CC=C1","InChI":"InChI=1S/C19H22N2O3/c1-22-17-7-5-4-6-15(17)13-21-9-8-14-10-19(24-3)16(12-20)11-18(14)23-2/h4-7,10-11,21H,8-9,13H2,1-3H3","InChIKey":"QBJWOIWLBRLGKZ-UHFFFAOYSA-N","Average Mass":326.396,"Monoisotopic Mass":326.16304}
{"CAS":"272786-64-8","Substance Name":"UNIFIRAM","IUPAC Name":"2-(4-Fluorobenzene-1-sulfonyl)hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one","Molecular Formula":"C13H15FN2O3S","SMILES":"FC1=CC=C(C=C1)S(=O)(=O)N1CCN2C(CCC2=O)C1","InChI":"InChI=1S/C13H15FN2O3S/c14-10-1-4-12(5-2-10)20(18,19)15-7-8-16-11(9-15)3-6-13(16)17/h1-2,4-5,11H,3,6-9H2","InChIKey":"SNRTZFZAFBIBJP-UHFFFAOYSA-N","Average Mass":298.33,"Monoisotopic Mass":298.07874}
{"CAS":"160003-66-7","Substance Name":"Iniparib","IUPAC Name":"4-Iodo-3-nitrobenzamide","Molecular Formula":"C7H5IN2O3","SMILES":"NC(=O)C1=CC(=C(I)C=C1)[N+]([O-])=O","InChI":"InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)","InChIKey":"MDOJTZQKHMAPBK-UHFFFAOYSA-N","Average Mass":292.032,"Monoisotopic Mass":291.93449}
{"CAS":"7789-33-5","Substance Name":"Iodine bromide (IBr)","Molecular Formula":"BrI","SMILES":"BrI","InChI":"InChI=1S/BrI/c1-2","InChIKey":"CBEQRNSPHCCXSH-UHFFFAOYSA-N","Average Mass":206.808,"Monoisotopic Mass":205.82281}
{"CAS":"23696-85-7","Substance Name":"Damascenone","IUPAC Name":"1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one","Molecular Formula":"C13H18O","SMILES":"CC=CC(=O)C1=C(C)C=CCC1(C)C","InChI":"InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3","InChIKey":"POIARNZEYGURDG-UHFFFAOYSA-N","Average Mass":190.286,"Monoisotopic Mass":190.13576}
{"CAS":"521-88-0","Substance Name":"Karanjin","IUPAC Name":"3-Methoxy-2-phenyl-4H-furo[2,3-h][1]benzopyran-4-one","Molecular Formula":"C18H12O4","SMILES":"COC1=C(OC2=C(C=CC3=C2C=CO3)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3","InChIKey":"LKPQNZRGGNOPPU-UHFFFAOYSA-N","Average Mass":292.29,"Monoisotopic Mass":292.07356}
{"CAS":"56-65-5","Substance Name":"Adenosine triphosphate","IUPAC Name":"Adenosine 5'-(tetrahydrogen triphosphate)","Molecular Formula":"C10H16N5O13P3","SMILES":"[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","InChIKey":"ZKHQWZAMYRWXGA-KQYNXXCUSA-N","Average Mass":507.181,"Monoisotopic Mass":506.99575}
{"CAS":"75288-96-9","Substance Name":"Kukoamine A","IUPAC Name":"N,N'-[Butane-1,4-diylbis(azanediylpropane-3,1-diyl)]bis[3-(3,4-dihydroxyphenyl)propanamide]","Molecular Formula":"C28H42N4O6","SMILES":"OC1=CC=C(CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(O)=C(O)C=C2)C=C1O","InChI":"InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)","InChIKey":"IOLDDENZPBFBHV-UHFFFAOYSA-N","Average Mass":530.666,"Monoisotopic Mass":530.31043}
{"CAS":"21107-27-7","Substance Name":"Trimethyldiborane(6)","Molecular Formula":"C3H12B2","SMILES":"[H]BC.[H]B(C)C","InChI":"InChI=1S/C2H7B.CH5B/c1-3-2;1-2/h3H,1-2H3;2H2,1H3","InChIKey":"CMRVSOSRXNBRAI-UHFFFAOYSA-N","Average Mass":69.75,"Monoisotopic Mass":70.11251}
{"CAS":"1314-95-0","Substance Name":"Tin sulfide (SnS)","Molecular Formula":"SSn","SMILES":"[S--].[Sn++]","InChI":"InChI=1S/S.Sn/q-2;+2","InChIKey":"DZXKSFDSPBRJPS-UHFFFAOYSA-N","Average Mass":150.77,"Monoisotopic Mass":151.87427}
{"CAS":"420-46-2","Substance Name":"1,1,1-Trifluoroethane","IUPAC Name":"1,1,1-Trifluoroethane","Molecular Formula":"C2H3F3","SMILES":"CC(F)(F)F","InChI":"InChI=1S/C2H3F3/c1-2(3,4)5/h1H3","InChIKey":"UJPMYEOUBPIPHQ-UHFFFAOYSA-N","Average Mass":84.041,"Monoisotopic Mass":84.01869}
{"CAS":"129029-23-8","Substance Name":"Ocaperidone","IUPAC Name":"3-{2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one","Molecular Formula":"C24H25FN4O2","SMILES":"CC1=CC=CN2C(=O)C(CCN3CCC(CC3)C3=NOC4=C3C=CC(F)=C4)=C(C)N=C12","InChI":"InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3","InChIKey":"ZZQNEJILGNNOEP-UHFFFAOYSA-N","Average Mass":420.488,"Monoisotopic Mass":420.19615}
{"CAS":"188116-07-6","Substance Name":"Imepitoin","IUPAC Name":"1-(4-Chlorophenyl)-4-(morpholin-4-yl)-1,5-dihydro-2H-imidazol-2-one","Molecular Formula":"C13H14ClN3O2","SMILES":"ClC1=CC=C(C=C1)N1CC(=NC1=O)N1CCOCC1","InChI":"InChI=1S/C13H14ClN3O2/c14-10-1-3-11(4-2-10)17-9-12(15-13(17)18)16-5-7-19-8-6-16/h1-4H,5-9H2","InChIKey":"IQHYCZKIFIHTAI-UHFFFAOYSA-N","Average Mass":279.72,"Monoisotopic Mass":279.07745}
{"CAS":"16280-27-6","Substance Name":"Europetin","IUPAC Name":"3,5-Dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O8","SMILES":"COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C16H12O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,17-20,22H,1H3","InChIKey":"BDZXSHDKBKYQKJ-UHFFFAOYSA-N","Average Mass":332.264,"Monoisotopic Mass":332.05322}
{"CAS":"119-64-2","Substance Name":"Tetralin","IUPAC Name":"1,2,3,4-Tetrahydronaphthalene","Molecular Formula":"C10H12","SMILES":"C1CCC2=C(C1)C=CC=C2","InChI":"InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChIKey":"CXWXQJXEFPUFDZ-UHFFFAOYSA-N","Average Mass":132.206,"Monoisotopic Mass":132.0939}
{"CAS":"80888-36-4","Substance Name":"1-(2,6-Dimethoxy-4-methylphenyl)-2-propanamine","IUPAC Name":"1-(2,6-Dimethoxy-4-methylphenyl)propan-2-amine","Molecular Formula":"C12H19NO2","SMILES":"COC1=CC(C)=CC(OC)=C1CC(C)N","InChI":"InChI=1/C12H19NO2/c1-8-5-11(14-3)10(7-9(2)13)12(6-8)15-4/h5-6,9H,7,13H2,1-4H3","InChIKey":"CFFJUEYUTHKVMQ-UHFFFAOYSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"630-04-6","Substance Name":"Hentriacontane","IUPAC Name":"Hentriacontane","Molecular Formula":"C31H64","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3","InChIKey":"IUJAMGNYPWYUPM-UHFFFAOYSA-N","Average Mass":436.853,"Monoisotopic Mass":436.5008}
{"CAS":"443-79-8","Substance Name":"Isoleucine","IUPAC Name":"L-Isoleucine","Molecular Formula":"C6H13NO2","SMILES":"CC[C@H](C)[C@H](N)C(O)=O","InChI":"InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/s2","InChIKey":"AGPKZVBTJJNPAG-WHFBIAKZSA-N","Average Mass":131.175,"Monoisotopic Mass":131.09463}
{"CAS":"106-47-8","Substance Name":"4-Chloroaniline","IUPAC Name":"4-Chloroaniline","Molecular Formula":"C6H6ClN","SMILES":"NC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","InChIKey":"QSNSCYSYFYORTR-UHFFFAOYSA-N","Average Mass":127.57,"Monoisotopic Mass":127.01888}
{"CAS":"1364933-82-3","Substance Name":"5-Methylethylone","Molecular Formula":"C13H18ClNO3","SMILES":"Cl.CCNC(C)C(=O)C1=CC2=C(OCO2)C(C)=C1","InChI":"InChI=1/C13H17NO3.ClH/c1-4-14-9(3)12(15)10-5-8(2)13-11(6-10)16-7-17-13;/h5-6,9,14H,4,7H2,1-3H3;1H","InChIKey":"GPFNMPVEIHTOBY-UHFFFAOYNA-N","Average Mass":271.74,"Monoisotopic Mass":271.09752}
{"CAS":"93-65-2","Substance Name":"(+/-)-2-(4-Chloro-2-methylphenoxy)propionic acid","IUPAC Name":"2-(4-Chloro-2-methylphenoxy)propanoic acid","Molecular Formula":"C10H11ClO3","SMILES":"CC(OC1=C(C)C=C(Cl)C=C1)C(O)=O","InChI":"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)","InChIKey":"WNTGYJSOUMFZEP-UHFFFAOYSA-N","Average Mass":214.65,"Monoisotopic Mass":214.03967}
{"CAS":"10308-44-8","Substance Name":"N~3~,N~3~,N~3~,N~20~,N~20~,N~20~-Hexamethylpregnane-3,20-bis(aminium) diiodide","IUPAC Name":"(17xi,20S)-N~3~,N~3~,N~3~,N~20~,N~20~,N~20~-Hexamethyl-5alpha-pregnane-3beta,20-bis(aminium) diiodide","Molecular Formula":"C27H52I2N2","SMILES":"[I-].[I-].[H][C@](C)(C1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)[N+](C)(C)C)[N+](C)(C)C","InChI":"InChI=1S/C27H52N2.2HI/c1-19(28(4,5)6)23-12-13-24-22-11-10-20-18-21(29(7,8)9)14-16-26(20,2)25(22)15-17-27(23,24)3;;/h19-25H,10-18H2,1-9H3;2*1H/q+2;;/p-2/t19-,20-,21-,22-,23?,24-,25-,26-,27+;;/m0../s1","InChIKey":"ZKPCQHGEQUQGJK-NJRMFZBNSA-L","Average Mass":658.536,"Monoisotopic Mass":658.22199}
{"CAS":"112-70-9","Substance Name":"1-Tridecanol","IUPAC Name":"Tridecan-1-ol","Molecular Formula":"C13H28O","SMILES":"CCCCCCCCCCCCCO","InChI":"InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3","InChIKey":"XFRVVPUIAFSTFO-UHFFFAOYSA-N","Average Mass":200.366,"Monoisotopic Mass":200.21402}
{"CAS":"34980-39-7","Substance Name":"Laminaribiose","IUPAC Name":"3-O-beta-D-Glucopyranosyl-D-glucose","Molecular Formula":"C12H22O11","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)C=O","InChI":"InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12+/m1/s1","InChIKey":"YGEHCIVVZVBCLE-CRLSIFLLSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"NOCAS_1046367","Substance Name":"Stephacidin"}
{"CAS":"797-58-0","Substance Name":"alpha-Norbolethone","IUPAC Name":"(1S,3aS,3bR,9aR,9bS,11aS)-1,11a-Diethyl-1-hydroxy-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@@](O)(CC)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1","InChIKey":"FTBJKONNNSKOLX-XUDSTZEESA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"1189-87-3","Substance Name":"Ethylsarin","IUPAC Name":"Propan-2-yl ethylphosphonofluoridate","Molecular Formula":"C5H12FO2P","SMILES":"CCP(F)(=O)OC(C)C","InChI":"InChI=1/C5H12FO2P/c1-4-9(6,7)8-5(2)3/h5H,4H2,1-3H3","InChIKey":"KXKAXOZWSFAJTG-UHFFFAOYSA-N","Average Mass":154.121,"Monoisotopic Mass":154.05589}
{"CAS":"135-58-0","Substance Name":"Mesulfen","IUPAC Name":"2,7-Dimethylthianthrene","Molecular Formula":"C14H12S2","SMILES":"CC1=CC2=C(SC3=CC(C)=CC=C3S2)C=C1","InChI":"InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3","InChIKey":"AHXDSVSZEZHDLV-UHFFFAOYSA-N","Average Mass":244.37,"Monoisotopic Mass":244.03804}
{"CAS":"1184-78-7","Substance Name":"N,N-Dimethyl-methanamine-N-oxide","IUPAC Name":"N,N-Dimethylmethanamine N-oxide","Molecular Formula":"C3H9NO","SMILES":"C[N+](C)(C)[O-]","InChI":"InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3","InChIKey":"UYPYRKYUKCHHIB-UHFFFAOYSA-N","Average Mass":75.111,"Monoisotopic Mass":75.06841}
{"CAS":"112-54-9","Substance Name":"Dodecanal","IUPAC Name":"Dodecanal","Molecular Formula":"C12H24O","SMILES":"CCCCCCCCCCCC=O","InChI":"InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3","InChIKey":"HFJRKMMYBMWEAD-UHFFFAOYSA-N","Average Mass":184.323,"Monoisotopic Mass":184.18272}
{"CAS":"57149-07-2","Substance Name":"Naftopidil","IUPAC Name":"1-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-[(naphthalen-1-yl)oxy]propan-2-ol","Molecular Formula":"C24H28N2O3","SMILES":"COC1=C(C=CC=C1)N1CCN(CC(O)COC2=CC=CC3=C2C=CC=C3)CC1","InChI":"InChI=1/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3","InChIKey":"HRRBJVNMSRJFHQ-UHFFFAOYSA-N","Average Mass":392.499,"Monoisotopic Mass":392.20999}
{"CAS":"74-61-3","Substance Name":"2,3-Dimercapto-1-propanesulfonic acid","IUPAC Name":"2,3-Bis(sulfanyl)propane-1-sulfonic acid","Molecular Formula":"C3H8O3S3","SMILES":"OS(=O)(=O)CC(S)CS","InChI":"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)","InChIKey":"JLVSRWOIZZXQAD-UHFFFAOYSA-N","Average Mass":188.27,"Monoisotopic Mass":187.96356}
{"CAS":"99-94-5","Substance Name":"4-Methylbenzoic acid","IUPAC Name":"4-Methylbenzoic acid","Molecular Formula":"C8H8O2","SMILES":"CC1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","InChIKey":"LPNBBFKOUUSUDB-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"63834-04-8","Substance Name":"2-(Dimethylamino)-1-(10H-phenothiazin-10-yl)propan-1-one","IUPAC Name":"2-(Dimethylamino)-1-(10H-phenothiazin-10-yl)propan-1-one","Molecular Formula":"C17H18N2OS","SMILES":"CC(N(C)C)C(=O)N1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3","InChIKey":"POZJNEBUHLZROM-UHFFFAOYSA-N","Average Mass":298.4,"Monoisotopic Mass":298.11398}
{"CAS":"65618-21-5","Substance Name":"Tricetinidin","IUPAC Name":"5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-1-ium chloride","Molecular Formula":"C15H11ClO6","SMILES":"[Cl-].OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C15H10O6.ClH/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7;/h1-6H,(H4-,16,17,18,19,20);1H","InChIKey":"MSRWCRMKQPGZND-UHFFFAOYSA-N","Average Mass":322.7,"Monoisotopic Mass":322.02442}
{"CAS":"80343-63-1","Substance Name":"Sufotidine","IUPAC Name":"3-[(Methanesulfonyl)methyl]-1-methyl-N-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)-1H-1,2,4-triazol-5-amine","Molecular Formula":"C20H31N5O3S","SMILES":"CN1N=C(CS(C)(=O)=O)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1","InChI":"InChI=1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)","InChIKey":"JEYKZWRXDALMNG-UHFFFAOYSA-N","Average Mass":421.56,"Monoisotopic Mass":421.21476}
{"CAS":"155-41-9","Substance Name":"N-Methylhyoscinium bromide","IUPAC Name":"(1R,2R,4S,5S,7s)-7-{[(2S)-3-Hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium bromide","Molecular Formula":"C18H24BrNO4","SMILES":"[Br-].[H][C@@]12O[C@]1([H])[C@H]1C[C@H](C[C@@H]2[N+]1(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1","InChI":"InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1","InChIKey":"CXYRUNPLKGGUJF-RAFJPFSSSA-M","Average Mass":398.297,"Monoisotopic Mass":397.08887}
{"CAS":"3546-03-0","Substance Name":"10-[3-(Dimethylamino)-2-methylpropyl]-10H-phenothiazine-2-carbonitrile","IUPAC Name":"10-[3-(Dimethylamino)-2-methylpropyl]-10H-phenothiazine-2-carbonitrile","Molecular Formula":"C19H21N3S","SMILES":"CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=C(C=C12)C#N","InChI":"InChI=1/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3","InChIKey":"SLFGIOIONGJGRT-UHFFFAOYSA-N","Average Mass":323.46,"Monoisotopic Mass":323.14562}
{"CAS":"4589-90-6","Substance Name":"Androstanolone formate","Molecular Formula":"C20H30O3","SMILES":"[H][C@@]12CC[C@H](OC=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C20H30O3/c1-19-9-7-14(22)11-13(19)3-4-15-16-5-6-18(23-12-21)20(16,2)10-8-17(15)19/h12-13,15-18H,3-11H2,1-2H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1","InChIKey":"ZQSXNBHXKJQHBH-VHUDCFPWSA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"16290-07-6","Substance Name":"3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside","Molecular Formula":"C21H20O11","SMILES":"OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/s2","InChIKey":"YPWHZCPMOQGCDQ-OKOVKYKENA-N","Average Mass":448.38,"Monoisotopic Mass":448.10056}
{"CAS":"75-64-9","Substance Name":"tert-Butylamine","IUPAC Name":"2-Methylpropan-2-amine","Molecular Formula":"C4H11N","SMILES":"CC(C)(C)N","InChI":"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","InChIKey":"YBRBMKDOPFTVDT-UHFFFAOYSA-N","Average Mass":73.139,"Monoisotopic Mass":73.08915}
{"CAS":"7782-44-7","Substance Name":"Oxygen","Molecular Formula":"O2","SMILES":"O=O","InChI":"InChI=1S/O2/c1-2","InChIKey":"MYMOFIZGZYHOMD-UHFFFAOYSA-N","Average Mass":31.998,"Monoisotopic Mass":31.98983}
{"CAS":"260-94-6","Substance Name":"Acridine","IUPAC Name":"Acridine","Molecular Formula":"C13H9N","SMILES":"C1=CC2=CC3=CC=CC=C3N=C2C=C1","InChI":"InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","InChIKey":"DZBUGLKDJFMEHC-UHFFFAOYSA-N","Average Mass":179.222,"Monoisotopic Mass":179.0735}
{"CAS":"549-34-8","Substance Name":"FD and C Yellow No. 2","IUPAC Name":"Dipotassium 5,7-dinitro-8-oxidonaphthalene-2-sulfonate","Molecular Formula":"C10H4K2N2O8S","SMILES":"[K+].[K+].[O-]C1=C(C=C(C2=C1C=C(C=C2)S([O-])(=O)=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C10H6N2O8S.2K/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;;/h1-4,13H,(H,18,19,20);;/q;2*+1/p-2","InChIKey":"JEAVZHPHDNESJD-UHFFFAOYSA-L","Average Mass":390.4,"Monoisotopic Mass":389.89625}
{"CAS":"55-18-5","Substance Name":"N-Nitrosodiethylamine","IUPAC Name":"N,N-Diethylnitrous amide","Molecular Formula":"C4H10N2O","SMILES":"CCN(CC)N=O","InChI":"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3","InChIKey":"WBNQDOYYEUMPFS-UHFFFAOYSA-N","Average Mass":102.137,"Monoisotopic Mass":102.07931}
{"CAS":"61-54-1","Substance Name":"Tryptamine","IUPAC Name":"2-(1H-Indol-3-yl)ethan-1-amine","Molecular Formula":"C10H12N2","SMILES":"NCCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2","InChIKey":"APJYDQYYACXCRM-UHFFFAOYSA-N","Average Mass":160.22,"Monoisotopic Mass":160.10005}
{"CAS":"41105-35-5","Substance Name":"1-Chloro-9,10-bis(phenylethynyl)anthracene","IUPAC Name":"1-Chloro-9,10-bis(phenylethynyl)anthracene","Molecular Formula":"C30H17Cl","SMILES":"ClC1=C2C(=CC=C1)C(C#CC1=CC=CC=C1)=C1C=CC=CC1=C2C#CC1=CC=CC=C1","InChI":"InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H","InChIKey":"IMMCAKJISYGPDQ-UHFFFAOYSA-N","Average Mass":412.92,"Monoisotopic Mass":412.10188}
{"CAS":"35322-07-7","Substance Name":"Fosazepam","IUPAC Name":"7-Chloro-1-[(dimethylphosphoryl)methyl]-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C18H18ClN2O2P","SMILES":"CP(C)(=O)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3","InChIKey":"JMYCGCXYZZHWMO-UHFFFAOYSA-N","Average Mass":360.78,"Monoisotopic Mass":360.07944}
{"CAS":"73957-87-6","Substance Name":"Avoparcin-beta","IUPAC Name":"(1S,18R,19R,22S,25R,28R,40R)-4-{[(2S,4R,5R,6S)-4-Amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)\noxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-{[(2S)-2-(methylamino)-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)acetyl]amino}-20,23,26,42,44-\npentaoxo-18-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(\n48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)","Molecular Formula":"C89H101Cl2N9O36","SMILES":"CN[C@H](C(=O)N[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@@H](N)[C@@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@@H](NC1=O)C1=CC=C(O)C(Cl)=C1)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@@H](NC(=O)[C@H](CC3=C(O[C@H]5C[C@@H](N)[C@@H](O)[C@H](C)O5)C=C(O4)C(Cl)=C3)NC1=O)C(O)=O)C=C2)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1","InChI":"InChI=1S/C89H101Cl2N9O36/c1-30-67(107)46(92)25-58(125-30)131-52-27-53-45(91)19-37(52)20-48-80(117)99-65(86(123)124)43-23-39(103)24-51(106)60(43)42-17-35(9-15-49(42)104)62(82(119)95-48)96-84(121)64-38-21-54(78(55(22-38)130-53)136-89-79(74(114)71(111)57(29-102)133-89)134-59-26-47(93)68(108)31(2)126-59)128-40-13-7-34(8-14-40)77(135-88-76(116)73(113)70(110)56(28-101)132-88)66(85(122)97-63(83(120)98-64)36-10-16-50(105)44(90)18-36)100-81(118)61(94-4)33-5-11-41(12-6-33)129-87-75(115)72(112)69(109)32(3)127-87/h5-19,21-24,27,30-32,46-48,56-59,61-77,79,87-89,94,101-116H,20,25-26,28-29,92-93H2,1-4H3,(H,95,119)(H,96,121)(H,97,122)(H,98,120)(H,99,117)(H,100,118)(H,123,124)/t30-,31-,32-,46+,47+,48-,56-,57+,58-,59-,61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74-,75+,76+,77+,79+,87-,88-,89-/m0/s1","InChIKey":"CASDGWYZIKZSQE-ZUWMJMDKSA-N","Average Mass":1943.71,"Monoisotopic Mass":1941.57263}
{"CAS":"4985-36-8","Substance Name":"O-Acetyl-DL-serine","IUPAC Name":"O-Acetylserine","Molecular Formula":"C5H9NO4","SMILES":"CC(=O)OCC(N)C(O)=O","InChI":"InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)","InChIKey":"VZXPDPZARILFQX-UHFFFAOYSA-N","Average Mass":147.13,"Monoisotopic Mass":147.05316}
{"CAS":"13598-52-2","Substance Name":"Phosphoroperoxoic acid","Molecular Formula":"H3O5P","SMILES":"OOP(O)(O)=O","InChI":"InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)","InChIKey":"MPNNOLHYOHFJKL-UHFFFAOYSA-N","Average Mass":113.993,"Monoisotopic Mass":113.97181}
{"CAS":"NOCAS_1024671","Substance Name":"Polychlorinated dibenzodioxins","Molecular Formula":"C12O2","SMILES":"[*]C1=C([*])C2=C(OC3=C(O2)C([*])=C([*])C([*])=C3[*])C([*])=C1[*] |$_R1;;;_R1;;;;;;;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,7,16,21,t:4,12,lp:6:2,9:2,RG:_R1={Cl* |$;_AP1$,lp:0:3|},LOG={_R1:;H;>0}|","Average Mass":176.13,"Monoisotopic Mass":175.98983}
{"CAS":"359625-79-9","Substance Name":"2-[[1-[2-(4-Fluorophenyl)-2-oxoethyl]-4-piperidinyl]methyl]-2,3-dihydro-1H-isoindol-1-one","IUPAC Name":"2-({1-[2-(4-Fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one","Molecular Formula":"C22H23FN2O2","SMILES":"FC1=CC=C(C=C1)C(=O)CN1CCC(CN2CC3=C(C=CC=C3)C2=O)CC1","InChI":"InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2","InChIKey":"RNRYULFRLCBRQS-UHFFFAOYSA-N","Average Mass":366.436,"Monoisotopic Mass":366.17436}
{"CAS":"554-95-0","Substance Name":"1,3,5-Benzenetricarboxylic acid","IUPAC Name":"Benzene-1,3,5-tricarboxylic acid","Molecular Formula":"C9H6O6","SMILES":"OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O","InChI":"InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","InChIKey":"QMKYBPDZANOJGF-UHFFFAOYSA-N","Average Mass":210.141,"Monoisotopic Mass":210.01644}
{"CAS":"640-19-7","Substance Name":"2-Fluoroacetamide","IUPAC Name":"2-Fluoroacetamide","Molecular Formula":"C2H4FNO","SMILES":"NC(=O)CF","InChI":"InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)","InChIKey":"FVTWJXMFYOXOKK-UHFFFAOYSA-N","Average Mass":77.058,"Monoisotopic Mass":77.02769}
{"CAS":"639514-05-9","Substance Name":"Dioxinodehydroeckol","Molecular Formula":"C18H10O9","SMILES":"OC1=CC(O)=C2OC3=C(OC2=C1)C1=C(OC2=CC(O)=CC(O)=C2O1)C(O)=C3","InChI":"InChI=1S/C18H10O9/c19-6-1-8(21)14-11(3-6)26-17-13(24-14)5-10(23)16-18(17)27-15-9(22)2-7(20)4-12(15)25-16/h1-5,19-23H","InChIKey":"LBHQACSAGWCMAB-UHFFFAOYSA-N","Average Mass":370.269,"Monoisotopic Mass":370.03248}
{"CAS":"216974-75-3","Substance Name":"Bevacizumab"}
{"CAS":"1989698-44-3","Substance Name":"Prymnesin B1","Molecular Formula":"C91H132ClNO34","SMILES":"[H][C@]12CC[C@@H](O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@H](O)[C@]4([H])O[C@@]([H])(CC[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)[C@@]1([H])O[C@@]2([H])CC[C@@H](O[C@]2([H])C[C@H]1C)C(O)C[C@H]1C[C@H](O)[C@]2([H])O[C@@]([H])([C@H](O)C[C@@]2([H])O1)[C@@]1([H])CC[C@]2([H])O[C@@]([H])([C@H](O)[C@H](O)[C@@]2([H])O1)[C@]1([H])O[C@H](CC(O)C(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)CC(O)C(O)C(O)C(O)C(O)CCC#CC#C)[C@@H](O)[C@@H](O)[C@@H]1O)\\C=C\\C=C\\CC(N)C\\C=C\\C=C\\C#CCCC#C\\C=C\\Cl","InChI":"InChI=1S/C91H132ClNO34/c1-3-4-5-19-24-48(95)72(103)76(107)73(104)50(97)37-52(99)84(127-91-82(113)78(109)75(106)71(43-94)125-91)53(100)39-69-74(105)77(108)79(110)89(124-69)90-81(112)80(111)88-62(123-90)32-31-61(122-88)86-55(102)40-70-87(126-86)51(98)36-47(115-70)35-49(96)56-27-28-58-63(116-56)34-44(2)83(120-58)59-29-30-60-85(121-59)54(101)38-64-66(118-60)42-67-68(119-64)41-65-57(117-67)26-25-46(114-65)23-18-15-17-22-45(93)21-16-13-11-9-7-6-8-10-12-14-20-33-92/h1,9,11,13,15-18,20,23,33,44-91,94-113H,8,10,19,21-22,24-32,34-43,93H2,2H3/b11-9+,16-13+,17-15+,23-18+,33-20+/t44-,45?,46+,47+,48?,49?,50?,51+,52?,53?,54+,55-,56-,57+,58+,59+,60-,61-,62+,63-,64-,65-,66+,67-,68+,69-,70-,71-,72?,73?,74-,75+,76?,77-,78+,79+,80+,81-,82-,83+,84?,85+,86+,87+,88+,89-,90+,91-/m1/s1","InChIKey":"SRLZRRUFUCRMFX-UFLXIURCSA-N","Average Mass":1819.48,"Monoisotopic Mass":1817.83193}
{"CAS":"193611-72-2","Substance Name":"BRL 15572","IUPAC Name":"3-[4-(3-Chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol--hydrogen chloride (1/2)","Molecular Formula":"C25H29Cl3N2O","SMILES":"Cl.Cl.OC(CN1CCN(CC1)C1=CC=CC(Cl)=C1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C25H27ClN2O.2ClH/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21;;/h1-13,18,24-25,29H,14-17,19H2;2*1H","InChIKey":"WPEXRXMQMPOHIO-UHFFFAOYSA-N","Average Mass":479.87,"Monoisotopic Mass":478.13455}
{"CAS":"14634-91-4","Substance Name":"Iron(2+), tris(1,10-phenanthroline-.kappa.N1,.kappa.N10)-, (OC-6-11)-, sulfate (1:1)","IUPAC Name":"Iron(2+) sulfate--1,10-phenanthroline (1/1/3)","Molecular Formula":"C36H24FeN6O4S","SMILES":"[Fe++].[O-]S([O-])(=O)=O.C1=CN=C2C(C=CC3=CC=CN=C23)=C1.C1=CN=C2C(C=CC3=CC=CN=C23)=C1.C1=CN=C2C(C=CC3=CC=CN=C23)=C1","InChI":"InChI=1S/3C12H8N2.Fe.H2O4S/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;1-5(2,3)4/h3*1-8H;;(H2,1,2,3,4)/q;;;+2;/p-2","InChIKey":"CIWXFRVOSDNDJZ-UHFFFAOYSA-L","Average Mass":692.53,"Monoisotopic Mass":692.09291}
{"CAS":"NOCAS_1045648","Substance Name":"Aspergillusol A","Molecular Formula":"C22H24N2O10","SMILES":"O\\N=C(\\CC1=CC=C(O)C=C1)C(=O)OC[C@H](O)[C@H](O)COC(=O)C(\\CC1=CC=C(O)C=C1)=N/O","InChI":"InChI=1S/C22H24N2O10/c25-15-5-1-13(2-6-15)9-17(23-31)21(29)33-11-19(27)20(28)12-34-22(30)18(24-32)10-14-3-7-16(26)8-4-14/h1-8,19-20,25-28,31-32H,9-12H2/b23-17-,24-18-/t19-,20+","InChIKey":"BXRQJOBHKCDAJW-KMMADPOHSA-N","Average Mass":476.438,"Monoisotopic Mass":476.1431}
{"CAS":"54-30-8","Substance Name":"Camylofin","IUPAC Name":"3-Methylbutyl {[2-(diethylamino)ethyl]amino}(phenyl)acetate","Molecular Formula":"C19H32N2O2","SMILES":"CCN(CC)CCNC(C(=O)OCCC(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3","InChIKey":"RYOOHIUJEJZCFT-UHFFFAOYSA-N","Average Mass":320.477,"Monoisotopic Mass":320.24638}
{"CAS":"NOCAS_1028618","Substance Name":"1,4,2-Dithiazole","Molecular Formula":"C2H3NS2","SMILES":"C1SC=NS1","InChI":"InChI=1S/C2H3NS2/c1-3-5-2-4-1/h1H,2H2","InChIKey":"MNNJLAZJQBWSST-UHFFFAOYSA-N","Average Mass":105.17,"Monoisotopic Mass":104.97069}
{"CAS":"6737-42-4","Substance Name":"Phosphine, 1,3-propanediylbis[diphenyl-","IUPAC Name":"(Propane-1,3-diyl)bis(diphenylphosphane)","Molecular Formula":"C27H26P2","SMILES":"C(CP(C1=CC=CC=C1)C1=CC=CC=C1)CP(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C27H26P2/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27/h1-12,14-21H,13,22-23H2","InChIKey":"LVEYOSJUKRVCCF-UHFFFAOYSA-N","Average Mass":412.453,"Monoisotopic Mass":412.15098}
{"CAS":"214335-04-3","Substance Name":"Dicarbonate","IUPAC Name":"Dicarbonate","Molecular Formula":"C2O5","SMILES":"[O-]C(=O)OC([O-])=O","InChI":"InChI=1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)/p-2","InChIKey":"ZFTFAPZRGNKQPU-UHFFFAOYSA-L","Average Mass":104.018,"Monoisotopic Mass":103.97567}
{"CAS":"54063-51-3","Substance Name":"N,3-Dihydroxy-4-[(naphthalen-1-yl)oxy]butanimidamide","IUPAC Name":"N,3-Dihydroxy-4-[(naphthalen-1-yl)oxy]butanimidamide","Molecular Formula":"C14H16N2O3","SMILES":"ONC(=N)CC(O)COC1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16)","InChIKey":"UPZVYDSBLFNMLK-UHFFFAOYSA-N","Average Mass":260.293,"Monoisotopic Mass":260.11609}
{"CAS":"21738-42-1","Substance Name":"Oxamniquine","IUPAC Name":"(7-Nitro-2-{[(propan-2-yl)amino]methyl}-1,2,3,4-tetrahydroquinolin-6-yl)methanol","Molecular Formula":"C14H21N3O3","SMILES":"CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O","InChI":"InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3","InChIKey":"XCGYUJZMCCFSRP-UHFFFAOYSA-N","Average Mass":279.34,"Monoisotopic Mass":279.15829}
{"CAS":"26548-47-0","Substance Name":"3-Amino-2,3,6-trideoxy-L-lyxo-hexose","IUPAC Name":"3-Amino-2,3,6-trideoxy-L-lyxo-hexose","Molecular Formula":"C6H13NO3","SMILES":"C[C@H](O)[C@@H](O)[C@@H](N)CC=O","InChI":"InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1","InChIKey":"WPJRFCZKZXBUNI-HCWXCVPCSA-N","Average Mass":147.174,"Monoisotopic Mass":147.08954}
{"CAS":"41105-36-6","Substance Name":"2-Chloro-9,10-bis(phenylethynyl)anthracene","IUPAC Name":"2-Chloro-9,10-bis(phenylethynyl)anthracene","Molecular Formula":"C30H17Cl","SMILES":"ClC1=CC2=C(C#CC3=CC=CC=C3)C3=CC=CC=C3C(C#CC3=CC=CC=C3)=C2C=C1","InChI":"InChI=1S/C30H17Cl/c31-24-17-20-29-27(18-15-22-9-3-1-4-10-22)25-13-7-8-14-26(25)28(30(29)21-24)19-16-23-11-5-2-6-12-23/h1-14,17,20-21H","InChIKey":"YDYTTZZBQVZTPY-UHFFFAOYSA-N","Average Mass":412.92,"Monoisotopic Mass":412.10188}
{"CAS":"245765-41-7","Substance Name":"Ozenoxacin","IUPAC Name":"1-Cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C21H21N3O3","SMILES":"CNC1=NC=C(C=C1C)C1=C(C)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O","InChI":"InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)","InChIKey":"XPIJWUTXQAGSLK-UHFFFAOYSA-N","Average Mass":363.417,"Monoisotopic Mass":363.15829}
{"CAS":"864445-45-4","Substance Name":"JWH-302","IUPAC Name":"2-(3-Methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one","Molecular Formula":"C22H25NO2","SMILES":"CCCCCN1C=C(C(=O)CC2=CC(OC)=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C22H25NO2/c1-3-4-7-13-23-16-20(19-11-5-6-12-21(19)23)22(24)15-17-9-8-10-18(14-17)25-2/h5-6,8-12,14,16H,3-4,7,13,15H2,1-2H3","InChIKey":"XZVYWLVYUAQEIM-UHFFFAOYSA-N","Average Mass":335.447,"Monoisotopic Mass":335.18853}
{"CAS":"359-48-8","Substance Name":"Trifluoroperacetic acid","Molecular Formula":"C2HF3O3","SMILES":"OOC(=O)C(F)(F)F","InChI":"InChI=1S/C2HF3O3/c3-2(4,5)1(6)8-7/h7H","InChIKey":"XYPISWUKQGWYGX-UHFFFAOYSA-N","Average Mass":130.022,"Monoisotopic Mass":129.98778}
{"CAS":"2090-05-3","Substance Name":"Calcium dibenzoate","IUPAC Name":"Calcium dibenzoate","Molecular Formula":"C14H10CaO4","SMILES":"[Ca++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1","InChI":"InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2","InChIKey":"NSQPPSOSXWOZNH-UHFFFAOYSA-L","Average Mass":282.308,"Monoisotopic Mass":282.0205}
{"CAS":"8014-95-7","Substance Name":"Fuming sulfuric acid"}
{"CAS":"15722-48-2","Substance Name":"Olsalazine","IUPAC Name":"3,3'-Diazenediylbis(6-hydroxybenzoic acid)","Molecular Formula":"C14H10N2O6","SMILES":"OC(=O)C1=CC(=CC=C1O)N=NC1=CC=C(O)C(=C1)C(O)=O","InChI":"InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)","InChIKey":"QQBDLJCYGRGAKP-UHFFFAOYSA-N","Average Mass":302.242,"Monoisotopic Mass":302.05389}
{"CAS":"147-20-6","Substance Name":"Diphenylpyraline","IUPAC Name":"4-(Diphenylmethoxy)-1-methylpiperidine","Molecular Formula":"C19H23NO","SMILES":"CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3","InChIKey":"OWQUZNMMYNAXSL-UHFFFAOYSA-N","Average Mass":281.399,"Monoisotopic Mass":281.17796}
{"CAS":"839713-36-9","Substance Name":"Nelotanserin","IUPAC Name":"N-[3-(4-Bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-N'-(2,4-difluorophenyl)urea","Molecular Formula":"C18H15BrF2N4O2","SMILES":"COC1=C(C=C(NC(=O)NC2=C(F)C=C(F)C=C2)C=C1)C1=C(Br)C=NN1C","InChI":"InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)","InChIKey":"COSPVUFTLGQDQL-UHFFFAOYSA-N","Average Mass":437.245,"Monoisotopic Mass":436.03465}
{"CAS":"88095-77-6","Substance Name":"Dieckol","IUPAC Name":"4-(4-{[6-(3,5-Dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol","Molecular Formula":"C36H22O18","SMILES":"OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C(O)C=C(OC4=C(O)C=C(OC5=C(O)C=C(O)C6=C5OC5=C(O)C=C(O)C=C5O6)C=C4O)C=C2O3)=CC(O)=C1","InChI":"InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H","InChIKey":"DRZQFGYIIYNNEC-UHFFFAOYSA-N","Average Mass":742.554,"Monoisotopic Mass":742.08061}
{"CAS":"538-74-9","Substance Name":"Benzyl sulfide","IUPAC Name":"1,1'-[Sulfanediylbis(methylene)]dibenzene","Molecular Formula":"C14H14S","SMILES":"C(SCC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2","InChIKey":"LUFPJJNWMYZRQE-UHFFFAOYSA-N","Average Mass":214.33,"Monoisotopic Mass":214.08162}
{"CAS":"83-67-0","Substance Name":"Theobromine","IUPAC Name":"3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C7H8N4O2","SMILES":"CN1C=NC2=C1C(=O)NC(=O)N2C","InChI":"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","InChIKey":"YAPQBXQYLJRXSA-UHFFFAOYSA-N","Average Mass":180.167,"Monoisotopic Mass":180.06473}
{"CAS":"NOCAS_1336320","Substance Name":"3-(1-Ethyl-1H-imidazol-5-yl)-5-iodo-1H-indole","Molecular Formula":"C13H12IN3","SMILES":"CCN1C=NC=C1C1=CNC2=CC=C(I)C=C12","InChI":"InChI=1S/C13H12IN3/c1-2-17-8-15-7-13(17)11-6-16-12-4-3-9(14)5-10(11)12/h3-8,16H,2H2,1H3","InChIKey":"JLCILCCDUVFIRF-UHFFFAOYSA-N","Average Mass":337.164,"Monoisotopic Mass":337.00759}
{"CAS":"NOCAS_1027021","Substance Name":"2,4-bis(Sulfanylidene)-3,14-dithia-2λ5,4λ5-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene","Molecular Formula":"C10H6P2S4","SMILES":"S=P12SP(=S)(S1)C1=CC=CC3=C1C2=CC=C3","InChI":"InChI=1S/C10H6P2S4/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14,15-11)16-11/h1-6H","InChIKey":"NYHOAPMWYNAQJE-UHFFFAOYSA-N","Average Mass":316.35,"Monoisotopic Mass":315.88276}
{"CAS":"534-84-9","Substance Name":"Pimeclone","IUPAC Name":"2-[(Piperidin-1-yl)methyl]cyclohexan-1-one","Molecular Formula":"C12H21NO","SMILES":"O=C1CCCCC1CN1CCCCC1","InChI":"InChI=1S/C12H21NO/c14-12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h11H,1-10H2","InChIKey":"PRFPQYGTPKDLHJ-UHFFFAOYSA-N","Average Mass":195.306,"Monoisotopic Mass":195.16231}
{"CAS":"1284-72-6","Substance Name":"Bis(cyclopentadienyl)magnesium","IUPAC Name":"Magnesium dicyclopenta-1,3-dien-1-ide","Molecular Formula":"C10H10Mg","SMILES":"[Mg].c1cccc1.c1cccc1","Average Mass":154.495,"Monoisotopic Mass":154.06329}
{"CAS":"640-03-9","Substance Name":"Antheraxanthin","IUPAC Name":"(3R,3'S,5'R,6'S)-5',6'-Dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol","Molecular Formula":"C40H56O3","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C","InChI":"InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1","InChIKey":"OFNSUWBAQRCHAV-OYQUVCAXSA-N","Average Mass":584.885,"Monoisotopic Mass":584.42295}
{"CAS":"115-46-8","Substance Name":"Azacyclonol","IUPAC Name":"Diphenyl(piperidin-4-yl)methanol","Molecular Formula":"C18H21NO","SMILES":"OC(C1CCNCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2","InChIKey":"ZMISODWVFHHWNR-UHFFFAOYSA-N","Average Mass":267.372,"Monoisotopic Mass":267.16231}
{"CAS":"23109-05-9","Substance Name":"alpha-Amanitin","IUPAC Name":"2-[(6S,9R,11R,18S,21S,23aS,29S)-29-[(2S)-Butan-2-yl]-21-[(3R)-3,4-dihydroxybutan-2-yl]-2,14-dihydroxy-5,8,11,20,23,24,27,30,33-nonaoxo-2,3,5,6,7,8,9,10,11,12,17,18,19,20,21,22,23,23a-octadecahydro-1H-\n9,18-(epiminoethanoiminoethanoiminoethanoiminomethano)-11lambda~4~-pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indol-6-yl]acetamide","Molecular Formula":"C39H54N10O14S","SMILES":"CCC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=CC(O)=CC=C34)[S@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](C(C)[C@@H](O)CO)C(=O)N2","InChI":"InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17?,19?,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1","InChIKey":"CIORWBWIBBPXCG-NUCBJAHASA-N","Average Mass":918.98,"Monoisotopic Mass":918.35417}
{"CAS":"21324-40-3","Substance Name":"Phosphate(1-), hexafluoro-, lithium","IUPAC Name":"Lithium hexafluoridophosphate(1-)","Molecular Formula":"F6LiP","SMILES":"[Li+].F[P-](F)(F)(F)(F)F","InChI":"InChI=1S/F6P.Li/c1-7(2,3,4,5)6;/q-1;+1","InChIKey":"AXPLOJNSKRXQPA-UHFFFAOYSA-N","Average Mass":151.9,"Monoisotopic Mass":151.98018}
{"CAS":"111-94-4","Substance Name":"3,3'-Iminobispropanenitrile","IUPAC Name":"3,3'-Azanediyldipropanenitrile","Molecular Formula":"C6H9N3","SMILES":"N#CCCNCCC#N","InChI":"InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2","InChIKey":"SBAJRGRUGUQKAF-UHFFFAOYSA-N","Average Mass":123.159,"Monoisotopic Mass":123.07965}
{"CAS":"55947-85-8","Substance Name":"Epinephrine mixture with lidocaine hydrochloride","IUPAC Name":"N-(2,6-Dimethylphenyl)-N~2~,N~2~-diethylglycinamide--4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol--hydrogen chloride (1/1/1)","Molecular Formula":"C23H36ClN3O4","SMILES":"Cl.CNC[C@H](O)C1=CC(O)=C(O)C=C1.CCN(CC)CC(=O)NC1=C(C)C=CC=C1C","InChI":"InChI=1S/C14H22N2O.C9H13NO3.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h7-9H,5-6,10H2,1-4H3,(H,15,17);2-4,9-13H,5H2,1H3;1H/t;9-;/m.0./s1","InChIKey":"FMDUVJYVAXFKIH-QKWFRNNBSA-N","Average Mass":454.01,"Monoisotopic Mass":453.23943}
{"CAS":"6381-77-7","Substance Name":"Sodium erythorbate","IUPAC Name":"Sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate (non-preferred name)","Molecular Formula":"C6H7NaO6","SMILES":"[Na+].OC[C@@H](O)[C@H]1OC(=O)C(O)=C1[O-]","InChI":"InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5-;/m1./s1","InChIKey":"PPASLZSBLFJQEF-RKJRWTFHSA-M","Average Mass":198.106,"Monoisotopic Mass":198.01403}
{"CAS":"29166-72-1","Substance Name":"2-tert-Butyl-1,1,3,3-tetramethylguanidine","IUPAC Name":"N''-tert-Butyl-N,N,N',N'-tetramethylguanidine","Molecular Formula":"C9H21N3","SMILES":"CN(C)C(=NC(C)(C)C)N(C)C","InChI":"InChI=1S/C9H21N3/c1-9(2,3)10-8(11(4)5)12(6)7/h1-7H3","InChIKey":"YQHJFPFNGVDEDT-UHFFFAOYSA-N","Average Mass":171.288,"Monoisotopic Mass":171.17355}
{"CAS":"549-31-5","Substance Name":"Persicarin","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl hydrogen sulfate","Molecular Formula":"C16H12O10S","SMILES":"COC1=C(O)C=CC(=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)","InChIKey":"CZFNXFXZXWDYMZ-UHFFFAOYSA-N","Average Mass":396.32,"Monoisotopic Mass":396.01512}
{"CAS":"10034-94-3","Substance Name":"Magnesium orthosilicate","IUPAC Name":"Dimagnesium orthosilicate","Molecular Formula":"Mg2O4Si","SMILES":"[Mg++].[Mg++].[O-][Si]([O-])([O-])[O-]","InChI":"InChI=1S/2Mg.O4Si/c;;1-5(2,3)4/q2*+2;-4","InChIKey":"HCWCAKKEBCNQJP-UHFFFAOYSA-N","Average Mass":140.691,"Monoisotopic Mass":139.92667}
{"CAS":"NOCAS_1045725","Substance Name":"Dragomabin","Molecular Formula":"C37H51N5O6","SMILES":"COC1=CC=C(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](C)CCCCC#C)C(N)=O)C=C1","InChI":"InChI=1S/C37H51N5O6/c1-9-10-11-13-16-25(2)35(45)42(7)32(24-28-17-14-12-15-18-28)34(44)39-26(3)36(46)40(5)27(4)37(47)41(6)31(33(38)43)23-29-19-21-30(48-8)22-20-29/h1,12,14-15,17-22,25-27,31-32H,10-11,13,16,23-24H2,2-8H3,(H2,38,43)(H,39,44)/t25-,26-,27-,31-,32-/m0/s1","InChIKey":"JAYHQHZOWYDLDQ-PONGSQKHSA-N","Average Mass":661.844,"Monoisotopic Mass":661.38393}
{"CAS":"197904-84-0","Substance Name":"Apricoxib","IUPAC Name":"4-[2-(4-Ethoxyphenyl)-4-methyl-1H-pyrrol-1-yl]benzene-1-sulfonamide","Molecular Formula":"C19H20N2O3S","SMILES":"CCOC1=CC=C(C=C1)C1=CC(C)=CN1C1=CC=C(C=C1)S(N)(=O)=O","InChI":"InChI=1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)","InChIKey":"JTMITOKKUMVWRT-UHFFFAOYSA-N","Average Mass":356.44,"Monoisotopic Mass":356.11946}
{"CAS":"437-17-2","Substance Name":"Tritylcarbonium hexafluorophosphate","IUPAC Name":"Triphenylmethylium hexafluoridophosphate(1-)","Molecular Formula":"C19H15F6P","SMILES":"F[P-](F)(F)(F)(F)F.C1=CC=C(C=C1)[C+](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H15.F6P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2,3,4,5)6/h1-15H;/q+1;-1","InChIKey":"IBTFOFOFRZKIJU-UHFFFAOYSA-N","Average Mass":388.293,"Monoisotopic Mass":388.08156}
{"CAS":"121-59-5","Substance Name":"Carbarsone","IUPAC Name":"[4-(Carbamoylamino)phenyl]arsonic acid","Molecular Formula":"C7H9AsN2O4","SMILES":"NC(=O)NC1=CC=C(C=C1)[As](O)(O)=O","InChI":"InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14)","InChIKey":"WWXBHTZSYYGCSG-UHFFFAOYSA-N","Average Mass":260.081,"Monoisotopic Mass":259.97783}
{"CAS":"14283-12-6","Substance Name":"Bromopentaamminecobalt dibromide","Molecular Formula":"Br3CoH15N5","SMILES":"N.N.N.N.N.[Co+3].[Br-].[Br-].[Br-]","InChI":"InChI=1S/3BrH.Co.5H3N/h3*1H;;5*1H3/q;;;+3;;;;;/p-3","InChIKey":"BFKCTJBABHCHCZ-UHFFFAOYSA-K","Average Mass":383.8,"Monoisotopic Mass":380.82095}
{"CAS":"27203-92-5","Substance Name":"Tramadol","IUPAC Name":"rel-(1R,2R)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol","Molecular Formula":"C16H25NO2","SMILES":"COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C","InChI":"InChI=1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/s2","InChIKey":"TVYLLZQTGLZFBW-ZBFHGGJFSA-N","Average Mass":263.381,"Monoisotopic Mass":263.18853}
{"CAS":"91-94-1","Substance Name":"3,3'-Dichlorobenzidine","IUPAC Name":"3,3'-Dichloro[1,1'-biphenyl]-4,4'-diamine","Molecular Formula":"C12H10Cl2N2","SMILES":"NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(N)C=C1","InChI":"InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2","InChIKey":"HUWXDEQWWKGHRV-UHFFFAOYSA-N","Average Mass":253.13,"Monoisotopic Mass":252.0221}
{"CAS":"127-09-3","Substance Name":"Sodium acetate","IUPAC Name":"Sodium acetate","Molecular Formula":"C2H3NaO2","SMILES":"[Na+].CC([O-])=O","InChI":"InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1","InChIKey":"VMHLLURERBWHNL-UHFFFAOYSA-M","Average Mass":82.034,"Monoisotopic Mass":82.00307}
{"CAS":"20762-30-5","Substance Name":"Adenosine diphosphoribose","Molecular Formula":"C15H23N5O14P2","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O)[C@H](O)[C@H](O)C=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7-,8-,10-,11-,12-,15-/m1/s1","InChIKey":"PWJFNRJRHXWEPT-DMGAZHTPSA-N","Average Mass":559.318,"Monoisotopic Mass":559.07167}
{"CAS":"10026-07-0","Substance Name":"Tellurium chloride (TeCl4), (T-4)-","IUPAC Name":"Tetrachloro-lambda~4~-tellane","Molecular Formula":"Cl4Te","SMILES":"Cl[Te](Cl)(Cl)Cl","InChI":"InChI=1S/Cl4Te/c1-5(2,3)4","InChIKey":"SWLJJEFSPJCUBD-UHFFFAOYSA-N","Average Mass":269.4,"Monoisotopic Mass":269.78163}
{"CAS":"14639-25-9","Substance Name":"Chromium picolinate","IUPAC Name":"Chromium(3+) tripyridine-2-carboxylate","Molecular Formula":"C18H12CrN3O6","SMILES":"[Cr+3].[O-]C(=O)C1=NC=CC=C1.[O-]C(=O)C1=NC=CC=C1.[O-]C(=O)C1=NC=CC=C1","InChI":"InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3","InChIKey":"CBDQOLKNTOMMTL-UHFFFAOYSA-K","Average Mass":418.305,"Monoisotopic Mass":418.01312}
{"CAS":"129521-66-0","Substance Name":"Lignite"}
{"CAS":"55406-53-6","Substance Name":"3-Iodo-2-propynyl-N-butylcarbamate","IUPAC Name":"3-Iodoprop-2-yn-1-yl butylcarbamate","Molecular Formula":"C8H12INO2","SMILES":"CCCCNC(=O)OCC#CI","InChI":"InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)","InChIKey":"WYVVKGNFXHOCQV-UHFFFAOYSA-N","Average Mass":281.093,"Monoisotopic Mass":280.99127}
{"CAS":"7789-58-4","Substance Name":"Iodine tribromide","IUPAC Name":"Tribromo-lambda~3~-iodane","Molecular Formula":"Br3I","SMILES":"Br[I](Br)Br","InChI":"InChI=1S/Br3I/c1-4(2)3","InChIKey":"FXOJASSPEGUXFT-UHFFFAOYSA-N","Average Mass":366.616,"Monoisotopic Mass":363.65948}
{"CAS":"596-01-0","Substance Name":"Naphtholphthalein","IUPAC Name":"3,3-Bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1(3H)-one","Molecular Formula":"C28H18O4","SMILES":"OC1=CC=C(C2=CC=CC=C12)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C2=CC=CC=C12","InChI":"InChI=1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H","InChIKey":"HQHBAGKIEAOSNM-UHFFFAOYSA-N","Average Mass":418.448,"Monoisotopic Mass":418.12051}
{"CAS":"4478-93-7","Substance Name":"Sulforaphane","IUPAC Name":"1-Isothiocyanato-4-(methanesulfinyl)butane","Molecular Formula":"C6H11NOS2","SMILES":"CS(=O)CCCCN=C=S","InChI":"InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3","InChIKey":"SUVMJBTUFCVSAD-UHFFFAOYSA-N","Average Mass":177.28,"Monoisotopic Mass":177.02821}
{"CAS":"501-52-0","Substance Name":"Hydrocinnamic acid","IUPAC Name":"3-Phenylpropanoic acid","Molecular Formula":"C9H10O2","SMILES":"OC(=O)CCC1=CC=CC=C1","InChI":"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)","InChIKey":"XMIIGOLPHOKFCH-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"69414-08-0","Substance Name":"1,6-Dichloro-1,6-dideoxyfructose","IUPAC Name":"1,6-Dichloro-1,6-dideoxy-D-fructose","Molecular Formula":"C6H10Cl2O4","SMILES":"O[C@H](CCl)[C@@H](O)[C@H](O)C(=O)CCl","InChI":"InChI=1S/C6H10Cl2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-6,9,11-12H,1-2H2/t3-,5-,6-/m1/s1","InChIKey":"MLQSSVPAOPJIFW-UYFOZJQFSA-N","Average Mass":217.04,"Monoisotopic Mass":215.99561}
{"CAS":"541-73-1","Substance Name":"1,3-Dichlorobenzene","IUPAC Name":"1,3-Dichlorobenzene","Molecular Formula":"C6H4Cl2","SMILES":"ClC1=CC(Cl)=CC=C1","InChI":"InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H","InChIKey":"ZPQOPVIELGIULI-UHFFFAOYSA-N","Average Mass":147,"Monoisotopic Mass":145.96901}
{"CAS":"63021-87-4","Substance Name":"1-Methyl-1,2-dihydrocyclopenta[ij]tetraphene","IUPAC Name":"1-Methyl-1,2-dihydrocyclopenta[ij]tetraphene","Molecular Formula":"C21H16","SMILES":"CC1CC2=C3C1=C1C=CC4=CC=CC=C4C1=CC3=CC=C2","InChI":"InChI=1S/C21H16/c1-13-11-15-6-4-7-16-12-19-17-8-3-2-5-14(17)9-10-18(19)20(13)21(15)16/h2-10,12-13H,11H2,1H3","InChIKey":"JVGJWHQKHATXLD-UHFFFAOYSA-N","Average Mass":268.359,"Monoisotopic Mass":268.1252}
{"CAS":"155270-99-8","Substance Name":"Istradefylline","IUPAC Name":"8-[(E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C20H24N4O4","SMILES":"CCN1C2=C(N(C)C(\\C=C\\C3=CC=C(OC)C(OC)=C3)=N2)C(=O)N(CC)C1=O","InChI":"InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+","InChIKey":"IQVRBWUUXZMOPW-PKNBQFBNSA-N","Average Mass":384.436,"Monoisotopic Mass":384.17976}
{"CAS":"75088-80-1","Substance Name":"Manoalide","Molecular Formula":"C25H36O5","SMILES":"C\\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O","InChI":"InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1","InChIKey":"FGJIDQWRRLDGDB-CPIXEKRISA-N","Average Mass":416.558,"Monoisotopic Mass":416.25627}
{"CAS":"2748-74-5","Substance Name":"Diacetylnalorphine","Molecular Formula":"C23H25NO5","SMILES":"CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=CC=C(OC(C)=O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5","InChIKey":"PRQBBJWORXAHMN-JIAAILLZSA-N","Average Mass":395.455,"Monoisotopic Mass":395.17327}
{"CAS":"7440-20-2","Substance Name":"Scandium","IUPAC Name":"Scandium","Molecular Formula":"Sc","SMILES":"[Sc]","InChI":"InChI=1S/Sc","InChIKey":"SIXSYDAISGFNSX-UHFFFAOYSA-N","Average Mass":44.95591,"Monoisotopic Mass":44.95591}
{"CAS":"12210-70-7","Substance Name":"Rubidium telluride","IUPAC Name":"Rubidium telluridorubidium","Molecular Formula":"Rb2Te","SMILES":"[Rb][Te][Rb]","InChI":"InChI=1S/2Rb.Te","InChIKey":"ZNCPGEHAKPTWEC-UHFFFAOYSA-N","Average Mass":298.54,"Monoisotopic Mass":299.7298}
{"CAS":"4989-94-0","Substance Name":"Triamcinolone furetonide","IUPAC Name":"2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl\n 1-benzofuran-2-carboxylate","Molecular Formula":"C33H35FO8","SMILES":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)COC(=O)C1=CC2=CC=CC=C2O1","InChI":"InChI=1S/C33H35FO8/c1-29(2)41-27-15-22-21-10-9-19-14-20(35)11-12-30(19,3)32(21,34)25(36)16-31(22,4)33(27,42-29)26(37)17-39-28(38)24-13-18-7-5-6-8-23(18)40-24/h5-8,11-14,21-22,25,27,36H,9-10,15-17H2,1-4H3/t21-,22-,25-,27+,30-,31-,32-,33+/m0/s1","InChIKey":"OSWKQSQWSQSPQH-GNFRAIDCSA-N","Average Mass":578.633,"Monoisotopic Mass":578.2316}
{"CAS":"150314-35-5","Substance Name":"7,10,13,16-Docosatetraenylethanolamide","Molecular Formula":"C24H41NO2","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)NCCO","InChI":"InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-","InChIKey":"FMVHVRYFQIXOAF-DOFZRALJSA-N","Average Mass":375.597,"Monoisotopic Mass":375.31373}
{"CAS":"93957-54-1","Substance Name":"Fluvastatin","IUPAC Name":"(3S,5R,6E)-7-[3-(4-Fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid","Molecular Formula":"C24H26FNO4","SMILES":"CC(C)N1C(\\C=C\\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=C1C=CC=C2)C1=CC=C(F)C=C1","InChI":"InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/s2","InChIKey":"FJLGEFLZQAZZCD-MCBHFWOFSA-N","Average Mass":411.473,"Monoisotopic Mass":411.18459}
{"CAS":"169494-85-3","Substance Name":"Leptin"}
{"CAS":"24047-16-3","Substance Name":"3'-Amino-4'-methylhexanophenone O-(2-aminoethyl)oxime","Molecular Formula":"C15H25N3O","SMILES":"CCCCCC(=NOCCN)C1=CC=C(C)C(N)=C1","InChI":"InChI=1S/C15H25N3O/c1-3-4-5-6-15(18-19-10-9-16)13-8-7-12(2)14(17)11-13/h7-8,11H,3-6,9-10,16-17H2,1-2H3","InChIKey":"ZIWQJHATUBOOFD-UHFFFAOYSA-N","Average Mass":263.385,"Monoisotopic Mass":263.19976}
{"CAS":"548-73-2","Substance Name":"Droperidol","IUPAC Name":"1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one","Molecular Formula":"C22H22FN3O2","SMILES":"FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12","InChI":"InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)","InChIKey":"RMEDXOLNCUSCGS-UHFFFAOYSA-N","Average Mass":379.435,"Monoisotopic Mass":379.1696}
{"CAS":"100981-43-9","Substance Name":"Ebrotidine","IUPAC Name":"N-(4-Bromobenzene-1-sulfonyl)-N'-{2-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}methanimidamide","Molecular Formula":"C14H17BrN6O2S3","SMILES":"NC(N)=NC1=NC(CSCC\\N=C\\NS(=O)(=O)C2=CC=C(Br)C=C2)=CS1","InChI":"InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)","InChIKey":"ZQHFZHPUZXNPMF-UHFFFAOYSA-N","Average Mass":477.41,"Monoisotopic Mass":475.97585}
{"CAS":"3220-49-3","Substance Name":"Phenylcopper","IUPAC Name":"Copper(1+) benzenide","Molecular Formula":"C6H5Cu","SMILES":"[Cu+].C1=CC=[C-]C=C1","InChI":"InChI=1S/C6H5.Cu/c1-2-4-6-5-3-1;/h1-5H;/q-1;+1","InChIKey":"MKHQMLKDCBPKBC-UHFFFAOYSA-N","Average Mass":140.652,"Monoisotopic Mass":139.96872}
{"CAS":"NOCAS_1018406","Substance Name":"N,N-diethyl-4-[(R)-{(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl}(phenyl)methyl]benzamide","IUPAC Name":"N,N-Diethyl-4-[(R)-{(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl}(phenyl)methyl]benzamide","Molecular Formula":"C31H38FN3O","SMILES":"CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](N1C[C@@H](C)N(CC2=CC(F)=CC=C2)C[C@@H]1C)C1=CC=CC=C1","InChI":"InChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3/t23-,24+,30-/m1/s1","InChIKey":"KEXJLZMJVOTFOY-FSGGQHMVSA-N","Average Mass":487.663,"Monoisotopic Mass":487.29989}
{"CAS":"33156-93-3","Substance Name":"1-(1-Butenyl)-2,5-cycloheptadiene","IUPAC Name":"(6R)-6-[(1E)-But-1-en-1-yl]cyclohepta-1,4-diene","Molecular Formula":"C11H16","SMILES":"CC\\C=C\\[C@H]1CC=CCC=C1","InChI":"InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3+/t11-/m0/s1","InChIKey":"KIFXGGYCNMHCSX-AEBAWRHJSA-N","Average Mass":148.249,"Monoisotopic Mass":148.1252}
{"CAS":"139225-22-2","Substance Name":"Panamesine","IUPAC Name":"(5S)-5-{[4-(2H-1,3-Benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl}-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one","Molecular Formula":"C23H26N2O6","SMILES":"COC1=CC=C(C=C1)N1C[C@H](CN2CCC(O)(CC2)C2=CC3=C(OCO3)C=C2)OC1=O","InChI":"InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m0/s1","InChIKey":"NINYZUDVKTUKIA-IBGZPJMESA-N","Average Mass":426.469,"Monoisotopic Mass":426.17909}
{"CAS":"6277-14-1","Substance Name":"Acetoxolone","Molecular Formula":"C32H48O5","SMILES":"CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C","InChI":"InChI=1/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/s2","InChIKey":"FTQDJVZNPJRVPG-NSLRHHOONA-N","Average Mass":512.731,"Monoisotopic Mass":512.35018}
{"CAS":"50-21-5","Substance Name":"Lactic acid","IUPAC Name":"2-Hydroxypropanoic acid","Molecular Formula":"C3H6O3","SMILES":"CC(O)C(O)=O","InChI":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","InChIKey":"JVTAAEKCZFNVCJ-UHFFFAOYSA-N","Average Mass":90.078,"Monoisotopic Mass":90.03169}
{"CAS":"287-92-3","Substance Name":"Cyclopentane","IUPAC Name":"Cyclopentane","Molecular Formula":"C5H10","SMILES":"C1CCCC1","InChI":"InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2","InChIKey":"RGSFGYAAUTVSQA-UHFFFAOYSA-N","Average Mass":70.135,"Monoisotopic Mass":70.07825}
{"CAS":"60748-07-4","Substance Name":"22-34-Gastrin","Molecular Formula":"C85H109N17O27S","SMILES":"CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","InChI":"InChI=1S/C85H109N17O27S/c1-43(2)34-62(101-75(119)52(86)37-47-40-88-53-16-10-8-14-50(47)53)83(127)97-59(26-31-71(113)114)81(125)96-58(25-30-70(111)112)80(124)95-57(24-29-69(109)110)79(123)94-56(23-28-68(107)108)78(122)93-55(22-27-67(105)106)77(121)91-44(3)74(118)100-63(36-46-18-20-49(103)21-19-46)76(120)90-42-66(104)92-64(38-48-41-89-54-17-11-9-15-51(48)54)84(128)98-60(32-33-130-4)82(126)102-65(39-72(115)116)85(129)99-61(73(87)117)35-45-12-6-5-7-13-45/h5-21,40-41,43-44,52,55-65,88-89,103H,22-39,42,86H2,1-4H3,(H2,87,117)(H,90,120)(H,91,121)(H,92,104)(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,128)(H,99,129)(H,100,118)(H,101,119)(H,102,126)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t44-,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1","InChIKey":"SSBRJDBGIVUNDK-QOGDCIHTSA-N","Average Mass":1832.96,"Monoisotopic Mass":1831.73995}
{"CAS":"1336-17-0","Substance Name":"Acetone peroxide","IUPAC Name":"Propane-2,2-diperoxol","Molecular Formula":"C3H8O4","SMILES":"CC(C)(OO)OO","InChI":"InChI=1S/C3H8O4/c1-3(2,6-4)7-5/h4-5H,1-2H3","InChIKey":"XJHMOGCOFPLTNG-UHFFFAOYSA-N","Average Mass":108.093,"Monoisotopic Mass":108.04226}
{"CAS":"141-53-7","Substance Name":"Sodium formate","IUPAC Name":"Sodium formate","Molecular Formula":"CHNaO2","SMILES":"[Na+].[O-]C=O","InChI":"InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1","InChIKey":"HLBBKKJFGFRGMU-UHFFFAOYSA-M","Average Mass":68.007,"Monoisotopic Mass":67.98742}
{"CAS":"123-51-3","Substance Name":"Isopentyl alcohol","IUPAC Name":"3-Methylbutan-1-ol","Molecular Formula":"C5H12O","SMILES":"CC(C)CCO","InChI":"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChIKey":"PHTQWCKDNZKARW-UHFFFAOYSA-N","Average Mass":88.15,"Monoisotopic Mass":88.08881}
{"CAS":"10025-65-7","Substance Name":"Platinium dichloride","IUPAC Name":"Platinum(2+) dichloride","Molecular Formula":"Cl2Pt","SMILES":"Cl[Pt]Cl","InChI":"InChI=1S/2ClH.Pt/h2*1H;/q;;+2/p-2","InChIKey":"CLSUSRZJUQMOHH-UHFFFAOYSA-L","Average Mass":265.98,"Monoisotopic Mass":264.9025}
{"CAS":"551-11-1","Substance Name":"Dinoprost","IUPAC Name":"(5Z,13E,15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dien-1-oic acid","Molecular Formula":"C20H34O5","SMILES":"CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","InChIKey":"PXGPLTODNUVGFL-YNNPMVKQSA-N","Average Mass":354.487,"Monoisotopic Mass":354.24062}
{"CAS":"82668-32-4","Substance Name":"2,3-Dihydro-4,7-dimethoxy-N,N-dipropyl-1H-inden-2-amine","IUPAC Name":"4,7-Dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine","Molecular Formula":"C17H27NO2","SMILES":"CCCN(CCC)C1CC2=C(OC)C=CC(OC)=C2C1","InChI":"InChI=1S/C17H27NO2/c1-5-9-18(10-6-2)13-11-14-15(12-13)17(20-4)8-7-16(14)19-3/h7-8,13H,5-6,9-12H2,1-4H3","InChIKey":"FPAHQTSJKYIURQ-UHFFFAOYSA-N","Average Mass":277.408,"Monoisotopic Mass":277.20418}
{"CAS":"4368-28-9","Substance Name":"Tetrodotoxin","IUPAC Name":"(4R,4aR,5R,6S,7S,9S,10S,10aR,11S)-2-Amino-6-(hydroxymethyl)-1,4,4a,5,6,7-hexahydro-5,9-epoxy-7,10a-methanooxocino[4,5-d]pyrimidine-4,6,9,10,11(10H)-pentol","Molecular Formula":"C11H17N3O8","SMILES":"[H]C1(O)[C@]2([H])O[C@@]3(O)O[C@]([H])([C@]4([H])[C@@H](O)N=C(N)N[C@@]14[C@@H]3O)[C@@]2(O)CO","InChI":"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5+,6-,7+,9+,10-,11+/m1/s1","InChIKey":"CFMYXEVWODSLAX-HUILCFQTSA-N","Average Mass":319.27,"Monoisotopic Mass":319.10156}
{"CAS":"19408-84-5","Substance Name":"Dihydrocapsaicin","IUPAC Name":"N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide","Molecular Formula":"C18H29NO3","SMILES":"COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1","InChI":"InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)","InChIKey":"XJQPQKLURWNAAH-UHFFFAOYSA-N","Average Mass":307.434,"Monoisotopic Mass":307.21474}
{"CAS":"21050-13-5","Substance Name":"Bis(triphenylphosphoranylidene)ammonium chloride","IUPAC Name":"1,1,1,3,3,3-Hexaphenyl-3lambda~5~-diphosphaz-2-en-1-ium chloride","Molecular Formula":"C36H30ClNP2","SMILES":"[Cl-].C1=CC=C(C=C1)[P+](N=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C36H30NP2.ClH/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;/h1-30H;1H/q+1;/p-1","InChIKey":"LVRCYPYRKNAAMX-UHFFFAOYSA-M","Average Mass":574.04,"Monoisotopic Mass":573.1542}
{"CAS":"52093-21-7","Substance Name":"Micronomicin","Molecular Formula":"C20H41N5O7","SMILES":"CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1","InChI":"InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1","InChIKey":"DNYGXMICFMACRA-XHEDQWPISA-N","Average Mass":463.576,"Monoisotopic Mass":463.3006}
{"CAS":"24017-47-8","Substance Name":"Triazophos","IUPAC Name":"O,O-Diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate","Molecular Formula":"C12H16N3O3PS","SMILES":"CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1","InChI":"InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3","InChIKey":"AMFGTOFWMRQMEM-UHFFFAOYSA-N","Average Mass":313.31,"Monoisotopic Mass":313.065}
{"CAS":"37501-24-9","Substance Name":"Iridium fluoride (IrF4)","Molecular Formula":"F4Ir","SMILES":"[F-].[F-].[F-].[F-].[Ir+4]","InChI":"InChI=1S/4FH.Ir/h4*1H;/q;;;;+4/p-4","InChIKey":"WOJCGZMITDEZTA-UHFFFAOYSA-J","Average Mass":268.211,"Monoisotopic Mass":268.95653}
{"CAS":"4525-33-1","Substance Name":"Dimethyl dicarbonate","IUPAC Name":"Dimethyl dicarbonate","Molecular Formula":"C4H6O5","SMILES":"COC(=O)OC(=O)OC","InChI":"InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3","InChIKey":"GZDFHIJNHHMENY-UHFFFAOYSA-N","Average Mass":134.087,"Monoisotopic Mass":134.02152}
{"CAS":"1148-79-4","Substance Name":"2,2':6',2''-Terpyridine","IUPAC Name":"1~2~,2~2~:2~6~,3~2~-Terpyridine","Molecular Formula":"C15H11N3","SMILES":"C1=CN=C(C=C1)C1=CC=CC(=N1)C1=NC=CC=C1","InChI":"InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H","InChIKey":"DRGAZIDRYFYHIJ-UHFFFAOYSA-N","Average Mass":233.274,"Monoisotopic Mass":233.0953}
{"CAS":"877660-90-7","Substance Name":"8,9-Dihydrocannabidiol","IUPAC Name":"(1'S,2'S)-5'-Methyl-4-pentyl-2'-(propan-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol","Molecular Formula":"C21H32O2","SMILES":"CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)C)C(O)=C1","InChI":"InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-14,17-18,22-23H,5-10H2,1-4H3/t17-,18+/m0/s1","InChIKey":"PCXRACLQFPRCBB-ZWKOTPCHSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"15687-14-6","Substance Name":"Embutramide","IUPAC Name":"N-[2-Ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide","Molecular Formula":"C17H27NO3","SMILES":"CCC(CC)(CNC(=O)CCCO)C1=CC(OC)=CC=C1","InChI":"InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)","InChIKey":"LMBMDLOSPKIWAP-UHFFFAOYSA-N","Average Mass":293.407,"Monoisotopic Mass":293.19909}
{"CAS":"174501-64-5","Substance Name":"1-Butyl-3-methylimidazolium hexafluorophosphate","IUPAC Name":"1-Butyl-3-methyl-1H-imidazol-3-ium hexafluoridophosphate(1-)","Molecular Formula":"C8H15F6N2P","SMILES":"F[P-](F)(F)(F)(F)F.CCCCN1C=C[N+](C)=C1","InChI":"InChI=1S/C8H15N2.F6P/c1-3-4-5-10-7-6-9(2)8-10;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;/q+1;-1","InChIKey":"IXQYBUDWDLYNMA-UHFFFAOYSA-N","Average Mass":284.186,"Monoisotopic Mass":284.0877}
{"CAS":"522-97-4","Substance Name":"Canadine","IUPAC Name":"9,10-Dimethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline","Molecular Formula":"C20H21NO4","SMILES":"COC1=CC=C2CC3N(CCC4=C3C=C3OCOC3=C4)CC2=C1OC","InChI":"InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3","InChIKey":"VZTUIEROBZXUFA-UHFFFAOYSA-N","Average Mass":339.391,"Monoisotopic Mass":339.14706}
{"CAS":"59-39-2","Substance Name":"Piperoxan","IUPAC Name":"1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]piperidine","Molecular Formula":"C14H19NO2","SMILES":"C(C1COC2=CC=CC=C2O1)N1CCCCC1","InChI":"InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2","InChIKey":"LYKMMUBOEFYJQG-UHFFFAOYSA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"595-77-7","Substance Name":"Algestone","IUPAC Name":"16alpha,17-Dihydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O4","SMILES":"CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1","InChIKey":"CXDWHYOBSJTRJU-SRWWVFQWSA-N","Average Mass":346.467,"Monoisotopic Mass":346.21441}
{"CAS":"674784-18-0","Substance Name":"Hexyl 2-[3-(diethylamino)-2-hydroxybenzoyl]benzoate","IUPAC Name":"Hexyl 2-[3-(diethylamino)-2-hydroxybenzoyl]benzoate","Molecular Formula":"C24H31NO4","SMILES":"CCCCCCOC(=O)C1=CC=CC=C1C(=O)C1=C(O)C(=CC=C1)N(CC)CC","InChI":"InChI=1S/C24H31NO4/c1-4-7-8-11-17-29-24(28)19-14-10-9-13-18(19)22(26)20-15-12-16-21(23(20)27)25(5-2)6-3/h9-10,12-16,27H,4-8,11,17H2,1-3H3","InChIKey":"AKNXMRHLLPIDLY-UHFFFAOYSA-N","Average Mass":397.515,"Monoisotopic Mass":397.22531}
{"CAS":"1405-86-3","Substance Name":"Glycyrrhizin","IUPAC Name":"30-Hydroxy-11,30-dioxoolean-12-en-3beta-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid","Molecular Formula":"C42H62O16","SMILES":"[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O","InChI":"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1","InChIKey":"LPLVUJXQOOQHMX-QWBHMCJMSA-N","Average Mass":822.942,"Monoisotopic Mass":822.40379}
{"CAS":"1495-49-4","Substance Name":"Fluorotriiodomethane","Molecular Formula":"CFI3","SMILES":"FC(I)(I)I","InChI":"InChI=1S/CFI3/c2-1(3,4)5","InChIKey":"GXKSSISYTXERRQ-UHFFFAOYSA-N","Average Mass":411.723,"Monoisotopic Mass":411.71181}
{"CAS":"3982-91-0","Substance Name":"Phosphorothioic trichloride","IUPAC Name":"Phosphorothioic trichloride","Molecular Formula":"Cl3PS","SMILES":"ClP(Cl)(Cl)=S","InChI":"InChI=1S/Cl3PS/c1-4(2,3)5","InChIKey":"WQYSXVGEZYESBR-UHFFFAOYSA-N","Average Mass":169.38,"Monoisotopic Mass":167.85239}
{"CAS":"92950-25-9","Substance Name":"Lipoxin B","IUPAC Name":"5,6,15-Trihydroxyhenicosa-7,9,11,13-tetraenoic acid","Molecular Formula":"C21H34O5","SMILES":"CCCCCCC(O)C=CC=CC=CC=CC(O)C(O)CCCC(O)=O","InChI":"InChI=1/C21H34O5/c1-2-3-4-9-13-18(22)14-10-7-5-6-8-11-15-19(23)20(24)16-12-17-21(25)26/h5-8,10-11,14-15,18-20,22-24H,2-4,9,12-13,16-17H2,1H3,(H,25,26)","InChIKey":"IHFUMABLQJIAJX-UHFFFAOYSA-N","Average Mass":366.498,"Monoisotopic Mass":366.24062}
{"CAS":"109-98-8","Substance Name":"4,5-Dihydro-1H-pyrazole","IUPAC Name":"4,5-Dihydro-1H-pyrazole","Molecular Formula":"C3H6N2","SMILES":"C1CC=NN1","InChI":"InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2","InChIKey":"MCGBIXXDQFWVDW-UHFFFAOYSA-N","Average Mass":70.095,"Monoisotopic Mass":70.0531}
{"CAS":"77-07-6","Substance Name":"Levorphanol","IUPAC Name":"17-Methylmorphinan-3-ol","Molecular Formula":"C17H23NO","SMILES":"CN1CC[C@]23CCCC[C@H]2[C@H]1CC1=C3C=C(O)C=C1","InChI":"InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1","InChIKey":"JAQUASYNZVUNQP-USXIJHARSA-N","Average Mass":257.377,"Monoisotopic Mass":257.17796}
{"CAS":"NOCAS_1336483","Substance Name":"(7R)‐12‐Ethynyl‐9‐(2‐fluorophenyl)‐N,N,7‐trimethyl‐ 2,4,8‐triazatricyclo[8.4.0.02,6]tetradeca‐ 1(14),3,5,8,10,12‐hexaene‐5‐carboxamide","Molecular Formula":"C23H19FN4O","SMILES":"C[C@H]1N=C(C2=CC=CC=C2F)C2=CC(=CC=C2N2C=NC(C(=O)N(C)C)=C12)C#C","InChI":"InChI=1S/C23H19FN4O/c1-5-15-10-11-19-17(12-15)20(16-8-6-7-9-18(16)24)26-14(2)22-21(23(29)27(3)4)25-13-28(19)22/h1,6-14H,2-4H3/t14-/m1/s1","InChIKey":"LNPOWXXHIUMIKI-CQSZACIVSA-N","Average Mass":386.43,"Monoisotopic Mass":386.15429}
{"CAS":"9062-60-6","Substance Name":"Gramicidin B","Molecular Formula":"C95H132N19O17","SMILES":"[H]C(CC(C)C)(NC(=O)[C@H](C)NC(=O)CNC(=O)C([C])NC=O)C(=O)N[C@@H](C)C(=O)NC([H])(C(C)C)C(=O)NC([H])(C(C)C)C(=O)NC([H])(C(C)C)C(=O)NC([H])(CC1=CNC2=CC=CC=C12)C(=O)NC([H])(CC(C)C)C(=O)NC([H])(CC1=CC=CC=C1)C(=O)NC([H])(CC(C)C)C(=O)NC([H])(CC1=CNC2=CC=CC=C12)C(=O)NC([H])(CC(C)C)C(=O)NC([H])(CC1=CNC2=CC=CC=C12)C(=O)NCCO","InChI":"InChI=1S/C95H132N19O17/c1-50(2)37-70(104-83(119)58(16)102-78(117)48-100-82(118)57(15)101-49-116)86(122)103-59(17)84(120)112-80(55(11)12)94(130)114-81(56(13)14)95(131)113-79(54(9)10)93(129)111-77(44-63-47-99-69-34-26-23-31-66(63)69)92(128)107-71(38-51(3)4)87(123)108-74(41-60-27-19-18-20-28-60)90(126)105-73(40-53(7)8)89(125)110-76(43-62-46-98-68-33-25-22-30-65(62)68)91(127)106-72(39-52(5)6)88(124)109-75(85(121)96-35-36-115)42-61-45-97-67-32-24-21-29-64(61)67/h18-34,45-47,49-59,70-77,79-81,97-99,115H,35-44,48H2,1-14,16-17H3,(H,96,121)(H,100,118)(H,101,116)(H,102,117)(H,103,122)(H,104,119)(H,105,126)(H,106,127)(H,107,128)(H,108,123)(H,109,124)(H,110,125)(H,111,129)(H,112,120)(H,113,131)(H,114,130)/t57?,58-,59-,70+,71+,72+,73+,74-,75-,76-,77-,79+,80+,81+/m0/s1","InChIKey":"HKHOVFSVCJJZSR-XRYFXHRXSA-N","Average Mass":1812.217,"Monoisotopic Mass":1811.00486}
{"CAS":"801156-47-8","Substance Name":"Methiopropamine","IUPAC Name":"N-Methyl-1-(thiophen-2-yl)propan-2-amine","Molecular Formula":"C8H13NS","SMILES":"CNC(C)CC1=CC=CS1","InChI":"InChI=1/C8H13NS/c1-7(9-2)6-8-4-3-5-10-8/h3-5,7,9H,6H2,1-2H3","InChIKey":"HPHUWHKFQXTZPS-UHFFFAOYSA-N","Average Mass":155.26,"Monoisotopic Mass":155.07687}
{"CAS":"67018-85-3","Substance Name":"Norverapamil","IUPAC Name":"2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile","Molecular Formula":"C26H36N2O4","SMILES":"COC1=C(OC)C=C(CCNCCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1","InChI":"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3","InChIKey":"UPKQNCPKPOLASS-UHFFFAOYSA-N","Average Mass":440.584,"Monoisotopic Mass":440.26751}
{"CAS":"72909-34-3","Substance Name":"Methoxatin","IUPAC Name":"4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid","Molecular Formula":"C14H6N2O8","SMILES":"OC(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(O)=O)C(O)=O)C(=O)C2=O","InChI":"InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)","InChIKey":"MMXZSJMASHPLLR-UHFFFAOYSA-N","Average Mass":330.208,"Monoisotopic Mass":330.01241}
{"CAS":"5003-48-5","Substance Name":"Benorylate","IUPAC Name":"4-Acetamidophenyl 2-(acetyloxy)benzoate","Molecular Formula":"C17H15NO5","SMILES":"CC(=O)NC1=CC=C(OC(=O)C2=CC=CC=C2OC(C)=O)C=C1","InChI":"InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)","InChIKey":"FEJKLNWAOXSSNR-UHFFFAOYSA-N","Average Mass":313.309,"Monoisotopic Mass":313.09502}
{"CAS":"383127-45-5","Substance Name":"2-(Diphenylmethyl)pyrrolidine","IUPAC Name":"2-(Diphenylmethyl)pyrrolidine","Molecular Formula":"C17H19N","SMILES":"C1CNC(C1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2","InChIKey":"OXOBKZZXZVFOBB-UHFFFAOYSA-N","Average Mass":237.346,"Monoisotopic Mass":237.15175}
{"CAS":"641-13-4","Substance Name":"Dibenzo(def,mno)chrysene-6,12-dione","IUPAC Name":"Naphtho[7,8,1,2,3-nopqr]tetraphene-6,12-dione","Molecular Formula":"C22H10O2","SMILES":"O=C1C2=CC=CC3=C2C2=C(C=C3)C(=O)C3=CC=CC4=C3C2=C1C=C4","InChI":"InChI=1S/C22H10O2/c23-21-13-5-1-3-11-7-9-16-19(17(11)13)20-15(21)10-8-12-4-2-6-14(18(12)20)22(16)24/h1-10H","InChIKey":"PGEHNUUBUQTUJB-UHFFFAOYSA-N","Average Mass":306.32,"Monoisotopic Mass":306.06808}
{"CAS":"630-60-4","Substance Name":"Ouabain","IUPAC Name":"3beta-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-1beta,5,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide","Molecular Formula":"C29H44O12","SMILES":"[H][C@@]1(O[C@H]2C[C@@H](O)[C@]3(CO)[C@@]4([H])[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1","InChIKey":"LPMXVESGRSUGHW-HBYQJFLCSA-N","Average Mass":584.659,"Monoisotopic Mass":584.28328}
{"CAS":"55981-09-4","Substance Name":"Nitazoxanide","IUPAC Name":"2-[(5-Nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate","Molecular Formula":"C12H9N3O5S","SMILES":"CC(=O)OC1=C(C=CC=C1)C(=O)NC1=NC=C(S1)[N+]([O-])=O","InChI":"InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)","InChIKey":"YQNQNVDNTFHQSW-UHFFFAOYSA-N","Average Mass":307.28,"Monoisotopic Mass":307.02629}
{"CAS":"199864-87-4","Substance Name":"4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine","IUPAC Name":"4-(4-Fluoronaphthalen-1-yl)-6-(propan-2-yl)pyrimidin-2-amine","Molecular Formula":"C17H16FN3","SMILES":"CC(C)C1=CC(=NC(N)=N1)C1=CC=C(F)C2=C1C=CC=C2","InChI":"InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)","InChIKey":"ZZZQXCUPAJFVBN-UHFFFAOYSA-N","Average Mass":281.334,"Monoisotopic Mass":281.13283}
{"CAS":"59804-80-7","Substance Name":"Quinolinium, 1,3-dihydro-1,3-dioxo-2H-inden-2-ylide","IUPAC Name":"2-(Quinolin-2(1H)-ylidene)-1H-indene-1,3(2H)-dione","Molecular Formula":"C18H11NO2","SMILES":"O=C1C2=CC=CC=C2C(=O)C1=C1NC2=CC=CC=C2C=C1","InChI":"InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,19H","InChIKey":"NRANXTWANPHZAU-UHFFFAOYSA-N","Average Mass":273.291,"Monoisotopic Mass":273.07898}
{"CAS":"503068-34-6","Substance Name":"Vilanterol","IUPAC Name":"4-{(1R)-2-[(6-{2-[(2,6-Dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol","Molecular Formula":"C24H33Cl2NO5","SMILES":"OCC1=C(O)C=CC(=C1)[C@@H](O)CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1","InChIKey":"DAFYYTQWSAWIGS-DEOSSOPVSA-N","Average Mass":486.43,"Monoisotopic Mass":485.17358}
{"CAS":"NOCAS_1336481","Substance Name":"Imidazo[1,2-a][1,3,5]triazine","Molecular Formula":"C5H4N4","SMILES":"C1=CN2C=NC=NC2=N1","InChI":"InChI=1S/C5H4N4/c1-2-9-4-6-3-8-5(9)7-1/h1-4H","InChIKey":"OXISDMSERFAPRY-UHFFFAOYSA-N","Average Mass":120.115,"Monoisotopic Mass":120.0436}
{"CAS":"720-76-3","Substance Name":"5-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine","IUPAC Name":"5-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine","Molecular Formula":"C10H9F3N2O","SMILES":"NC1=NCC(O1)C1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1/C10H9F3N2O/c11-10(12,13)7-3-1-6(2-4-7)8-5-15-9(14)16-8/h1-4,8H,5H2,(H2,14,15)","InChIKey":"NMGYDYBWRZHLHR-UHFFFAOYSA-N","Average Mass":230.19,"Monoisotopic Mass":230.0667}
{"CAS":"495-02-3","Substance Name":"Aurapten","IUPAC Name":"7-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-2H-1-benzopyran-2-one","Molecular Formula":"C19H22O3","SMILES":"CC(C)=CCC\\C(C)=C\\COC1=CC=C2C=CC(=O)OC2=C1","InChI":"InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+","InChIKey":"RSDDHGSKLOSQFK-RVDMUPIBSA-N","Average Mass":298.382,"Monoisotopic Mass":298.1569}
{"CAS":"10049-08-8","Substance Name":"Ruthenium chloride (RuCl3)","IUPAC Name":"Ruthenium(3+) trichloride","Molecular Formula":"Cl3Ru","SMILES":"Cl[Ru](Cl)Cl","InChI":"InChI=1S/3ClH.Ru/h3*1H;/q;;;+3/p-3","InChIKey":"YBCAZPLXEGKKFM-UHFFFAOYSA-K","Average Mass":207.42,"Monoisotopic Mass":206.8109}
{"CAS":"867017-68-3","Substance Name":"TC-S 7001","IUPAC Name":"6-Chloro-N~4~-{3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl}pyrimidine-2,4-diamine","Molecular Formula":"C18H13ClF2N6O","SMILES":"CC1=CNC2=NC=CC(OC3=C(F)C=C(NC4=CC(Cl)=NC(N)=N4)C=C3F)=C12","InChI":"InChI=1S/C18H13ClF2N6O/c1-8-7-24-17-15(8)12(2-3-23-17)28-16-10(20)4-9(5-11(16)21)25-14-6-13(19)26-18(22)27-14/h2-7H,1H3,(H,23,24)(H3,22,25,26,27)","InChIKey":"NRSGWEVTVGZDFC-UHFFFAOYSA-N","Average Mass":402.79,"Monoisotopic Mass":402.08074}
{"CAS":"120666-14-0","Substance Name":"Protonated Verkade base","Molecular Formula":"C9H22N4P","SMILES":"CN1CC[N+]23CCN(C)P12N(C)CC3","InChI":"InChI=1S/C9H22N4P/c1-10-4-7-13-8-5-11(2)14(10,13)12(3)6-9-13/h14H,4-9H2,1-3H3/q+1","InChIKey":"PTFSFXPFTYOESS-UHFFFAOYSA-N","Average Mass":217.276,"Monoisotopic Mass":217.15766}
{"CAS":"1310-53-8","Substance Name":"Germanium oxide (GeO2)","IUPAC Name":"Germanium(4+) dioxide","Molecular Formula":"GeO2","SMILES":"[O--].[O--].[Ge+4]","InChI":"InChI=1S/Ge.2O/q+4;2*-2","InChIKey":"OLQSNYOQJMTVNH-UHFFFAOYSA-N","Average Mass":104.628,"Monoisotopic Mass":105.91101}
{"CAS":"6723-96-2","Substance Name":"16-Methyl-pregna-4,6,16-triene-3,20-dione","IUPAC Name":"16-Methylpregna-4,6,16-triene-3,20-dione","Molecular Formula":"C22H28O2","SMILES":"CC(=O)C1=C(C)C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C22H28O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5-6,12,17-19H,7-11H2,1-4H3/t17-,18+,19+,21+,22+/m1/s1","InChIKey":"GXCCXTDWPQEUFF-LJCDUQBNSA-N","Average Mass":324.464,"Monoisotopic Mass":324.20893}
{"CAS":"51-75-2","Substance Name":"Nitrogen mustard","IUPAC Name":"2-Chloro-N-(2-chloroethyl)-N-methylethan-1-amine","Molecular Formula":"C5H11Cl2N","SMILES":"CN(CCCl)CCCl","InChI":"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3","InChIKey":"HAWPXGHAZFHHAD-UHFFFAOYSA-N","Average Mass":156.05,"Monoisotopic Mass":155.02686}
{"CAS":"2140-48-9","Substance Name":"Butyryl CoA","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} butanethioate (non-preferred name)","Molecular Formula":"C25H42N7O17P3S","SMILES":"CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N","InChI":"InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1","InChIKey":"CRFNGMNYKDXRTN-CITAKDKDSA-N","Average Mass":837.62,"Monoisotopic Mass":837.15707}
{"CAS":"1057-07-4","Substance Name":"Dihydrotestosterone benzoate","IUPAC Name":"3-Oxo-5alpha-androstan-17beta-yl benzoate","Molecular Formula":"C26H34O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1","InChIKey":"ZGDZDAPCWHIIKB-LVYWIKMTSA-N","Average Mass":394.555,"Monoisotopic Mass":394.25079}
{"CAS":"69-53-4","Substance Name":"Ampicillin","IUPAC Name":"(2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C16H19N3O4S","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1","InChIKey":"AVKUERGKIZMTKX-NJBDSQKTSA-N","Average Mass":349.41,"Monoisotopic Mass":349.10963}
{"CAS":"16977-53-0","Substance Name":"5-MeO-MET","IUPAC Name":"N-Ethyl-2-(5-methoxy-1H-indol-3-yl)-N-methylethan-1-amine","Molecular Formula":"C14H20N2O","SMILES":"CCN(C)CCC1=CNC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C14H20N2O/c1-4-16(2)8-7-11-10-15-14-6-5-12(17-3)9-13(11)14/h5-6,9-10,15H,4,7-8H2,1-3H3","InChIKey":"AVECDEWGCOLCPZ-UHFFFAOYSA-N","Average Mass":232.327,"Monoisotopic Mass":232.15756}
{"CAS":"86168-78-7","Substance Name":"Sermorelin","IUPAC Name":"L-Tyrosyl-L-alanyl-L-alpha-aspartyl-L-alanyl-L-isoleucyl-L-phenylalanyl-L-threonyl-L-asparaginyl-L-seryl-L-tyrosyl-L-arginyl-L-lysyl-L-valyl-L-leucylglycyl-L-glutaminyl-L-leucyl-L-seryl-L-alanyl-L-arg\ninyl-L-lysyl-L-leucyl-L-leucyl-L-glutaminyl-L-alpha-aspartyl-L-isoleucyl-L-methionyl-L-seryl-L-argininamide","Molecular Formula":"C149H246N44O42S","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O","InChI":"InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/t77-,78-,79-,80-,81-,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-/m0/s1","InChIKey":"WGWPRVFKDLAUQJ-MITYVQBRSA-N","Average Mass":3357.93,"Monoisotopic Mass":3355.8187}
{"CAS":"33643-49-1","Substance Name":"(+)-Ketamine","IUPAC Name":"(2R)-2-(2-Chlorophenyl)-2-(methylamino)cyclohexan-1-one","Molecular Formula":"C13H16ClNO","SMILES":"CN[C@]1(CCCCC1=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1","InChIKey":"YQEZLKZALYSWHR-CYBMUJFWSA-N","Average Mass":237.73,"Monoisotopic Mass":237.09204}
{"CAS":"165800-03-3","Substance Name":"Linezolid","IUPAC Name":"N-({(5S)-3-[3-Fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide","Molecular Formula":"C16H20FN3O4","SMILES":"CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1","InChI":"InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1","InChIKey":"TYZROVQLWOKYKF-ZDUSSCGKSA-N","Average Mass":337.351,"Monoisotopic Mass":337.14378}
{"CAS":"NOCAS_1018817","Substance Name":"Piranha solution"}
{"CAS":"26914-02-3","Substance Name":"Propane, iodo-","Molecular Formula":"C3H7I","SMILES":"CCC.I* |lp:3:3,m:4:0.1.2|","Average Mass":169.993,"Monoisotopic Mass":169.95925}
{"CAS":"360-66-7","Substance Name":"Androisoxazole","IUPAC Name":"(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2]oxazol-1-ol","Molecular Formula":"C21H31NO2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NOC=C3C[C@]12C","InChI":"InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1","InChIKey":"NSYTUNFHWYMMHU-IYRCEVNGSA-N","Average Mass":329.484,"Monoisotopic Mass":329.23548}
{"CAS":"1189-37-3","Substance Name":"Pristanic acid","IUPAC Name":"2,6,10,14-Tetramethylpentadecanoic acid","Molecular Formula":"C19H38O2","SMILES":"CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O","InChI":"InChI=1/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)","InChIKey":"PAHGJZDQXIOYTH-UHFFFAOYSA-N","Average Mass":298.511,"Monoisotopic Mass":298.28718}
{"CAS":"39563-28-5","Substance Name":"1-(tert-Butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol","IUPAC Name":"1-(tert-Butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol","Molecular Formula":"C13H19Cl2NO2","SMILES":"CC(C)(C)NCC(O)COC1=CC(Cl)=CC=C1Cl","InChI":"InChI=1/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3","InChIKey":"XYCMOTOFHFTUIU-UHFFFAOYSA-N","Average Mass":292.2,"Monoisotopic Mass":291.07928}
{"CAS":"66230-04-4","Substance Name":"Esfenvalerate","IUPAC Name":"(S)-Cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate","Molecular Formula":"C25H22ClNO3","SMILES":"CC(C)[C@H](C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1","InChIKey":"NYPJDWWKZLNGGM-RPWUZVMVSA-N","Average Mass":419.91,"Monoisotopic Mass":419.12882}
{"CAS":"15911-87-2","Substance Name":"Stizolobic acid","IUPAC Name":"4-[(2S)-2-Amino-2-carboxyethyl]-2-oxo-2H-pyran-6-carboxylic acid","Molecular Formula":"C9H9NO6","SMILES":"N[C@@H](CC1=CC(=O)OC(=C1)C(O)=O)C(O)=O","InChI":"InChI=1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/t5-/m0/s1","InChIKey":"KQZBVNZAEQASKU-YFKPBYRVSA-N","Average Mass":227.172,"Monoisotopic Mass":227.04299}
{"CAS":"387-79-1","Substance Name":"17alpha-Hydroxypregnenolone","IUPAC Name":"3beta,17-Dihydroxypregn-5-en-20-one","Molecular Formula":"C21H32O3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1","InChIKey":"JERGUCIJOXJXHF-TVWVXWENSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"133399-54-9","Substance Name":"(mu-Oxo)bis(formatotetraammineruthenium)","Molecular Formula":"C2H26Cl3N8O5Ru2","SMILES":"N.N.N.N.N.N.N.N.[O--].[Cl-].[Cl-].[Cl-].[Ru].[Ru+7].[O-]C=O.[O-]C=O","InChI":"InChI=1S/2CH2O2.3ClH.8H3N.O.2Ru/c2*2-1-3;;;;;;;;;;;;;;/h2*1H,(H,2,3);3*1H;8*1H3;;;/q;;;;;;;;;;;;;-2;;+7/p-5","InChIKey":"KCFWYWLLSYHTMR-UHFFFAOYSA-I","Average Mass":550.77,"Monoisotopic Mass":550.91786}
{"CAS":"658-48-0","Substance Name":"alpha-Methyltyrosine","IUPAC Name":"alpha-Methyltyrosine","Molecular Formula":"C10H13NO3","SMILES":"CC(N)(CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)","InChIKey":"NHTGHBARYWONDQ-UHFFFAOYSA-N","Average Mass":195.218,"Monoisotopic Mass":195.08954}
{"CAS":"115-95-7","Substance Name":"Linalyl acetate","IUPAC Name":"3,7-Dimethylocta-1,6-dien-3-yl acetate","Molecular Formula":"C12H20O2","SMILES":"CC(C)=CCCC(C)(OC(C)=O)C=C","InChI":"InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3","InChIKey":"UWKAYLJWKGQEPM-UHFFFAOYSA-N","Average Mass":196.29,"Monoisotopic Mass":196.14633}
{"CAS":"36489-13-1","Substance Name":"(+)-cis-2-Aminomethylcyclopropane carboxylic acid","Molecular Formula":"C5H9NO2","SMILES":"NC[C@@H]1C[C@@H]1C(O)=O","InChI":"InChI=1/C5H9NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/s2","InChIKey":"QUFMERRXRMSAPZ-SEFKMRKONA-N","Average Mass":115.132,"Monoisotopic Mass":115.06333}
{"CAS":"91374-21-9","Substance Name":"Ropinirole","IUPAC Name":"4-[2-(Dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one","Molecular Formula":"C16H24N2O","SMILES":"CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1","InChI":"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)","InChIKey":"UHSKFQJFRQCDBE-UHFFFAOYSA-N","Average Mass":260.381,"Monoisotopic Mass":260.18886}
{"CAS":"107-10-8","Substance Name":"Propylamine","IUPAC Name":"Propan-1-amine","Molecular Formula":"C3H9N","SMILES":"CCCN","InChI":"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","InChIKey":"WGYKZJWCGVVSQN-UHFFFAOYSA-N","Average Mass":59.112,"Monoisotopic Mass":59.0735}
{"CAS":"2557-49-5","Substance Name":"Diflorasone","Molecular Formula":"C22H28F2O5","SMILES":"[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1","InChIKey":"WXURHACBFYSXBI-XHIJKXOTSA-N","Average Mass":410.458,"Monoisotopic Mass":410.19048}
{"CAS":"95975-55-6","Substance Name":"Guggulsterone","IUPAC Name":"Pregna-4,17-diene-3,16-dione","Molecular Formula":"C21H28O2","SMILES":"CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1","InChIKey":"WDXRGPWQVHZTQJ-NRJJLHBYSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"143797-63-1","Substance Name":"N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea","IUPAC Name":"N-(1-Methyl-1H-indol-5-yl)-N'-pyridin-3-ylurea","Molecular Formula":"C15H14N4O","SMILES":"CN1C=CC2=C1C=CC(NC(=O)NC1=CN=CC=C1)=C2","InChI":"InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)","InChIKey":"OJZZJTLBYXHUSJ-UHFFFAOYSA-N","Average Mass":266.304,"Monoisotopic Mass":266.11676}
{"CAS":"68937-54-2","Substance Name":"Polysiloxanes, di-Me, 3-hydroxypropyl Me, ethoxylated"}
{"CAS":"966-06-3","Substance Name":"16beta-Hydroxyestrone","IUPAC Name":"3,16beta-Dihydroxyestra-1(10),2,4-trien-17-one","Molecular Formula":"C18H22O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1C[C@H](O)C2=O","InChI":"InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1","InChIKey":"WPOCIZJTELRQMF-LFRCEIEQSA-N","Average Mass":286.371,"Monoisotopic Mass":286.1569}
{"CAS":"672-66-2","Substance Name":"Dimethylphenylphosphine","IUPAC Name":"Dimethyl(phenyl)phosphane","Molecular Formula":"C8H11P","SMILES":"CP(C)C1=CC=CC=C1","InChI":"InChI=1S/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","InChIKey":"HASCQPSFPAKVEK-UHFFFAOYSA-N","Average Mass":138.15,"Monoisotopic Mass":138.05984}
{"CAS":"3627-48-3","Substance Name":"Meperidinic acid","IUPAC Name":"1-Methyl-4-phenylpiperidine-4-carboxylic acid","Molecular Formula":"C13H17NO2","SMILES":"CN1CCC(CC1)(C(O)=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H17NO2/c1-14-9-7-13(8-10-14,12(15)16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)","InChIKey":"KHUPPYUUMRDAAX-UHFFFAOYSA-N","Average Mass":219.284,"Monoisotopic Mass":219.12593}
{"CAS":"88-72-2","Substance Name":"2-Nitrotoluene","IUPAC Name":"1-Methyl-2-nitrobenzene","Molecular Formula":"C7H7NO2","SMILES":"CC1=CC=CC=C1[N+]([O-])=O","InChI":"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","InChIKey":"PLAZTCDQAHEYBI-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"119791-41-2","Substance Name":"Emamectin"}
{"CAS":"3691-12-1","Substance Name":"alpha-Guaiene","IUPAC Name":"(1S,4S,7R)-1,4-Dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene","Molecular Formula":"C15H24","SMILES":"C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C","InChI":"InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1","InChIKey":"ADIDQIZBYUABQK-RWMBFGLXSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"21795-25-5","Substance Name":"Portentol","IUPAC Name":"(1S,2S,3S,3'R,4R,4'R,5'S,6'R,8R)-4'-Hydroxy-1,3,3',5',6',8-hexamethylspiro[5-oxabicyclo[2.2.2]octane-2,2'-oxane]-6,7-dione","Molecular Formula":"C17H26O5","SMILES":"[H][C@]12OC(=O)[C@](C)(C(=O)[C@@H]1C)[C@@]1(O[C@H](C)[C@@H](C)[C@@H](O)[C@H]1C)[C@H]2C","InChI":"InChI=1S/C17H26O5/c1-7-11(5)22-17(9(3)12(7)18)10(4)13-8(2)14(19)16(17,6)15(20)21-13/h7-13,18H,1-6H3/t7-,8-,9-,10+,11-,12-,13+,16+,17+/m1/s1","InChIKey":"CVPVGRDVSAJUQS-ACMDZGLISA-N","Average Mass":310.39,"Monoisotopic Mass":310.17802}
{"CAS":"NOCAS_864687","Substance Name":"2-[17-(Cyclopropylmethyl)-3,6-dimethoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]butan-2-ol","IUPAC Name":"2-[17-(Cyclopropylmethyl)-3,6-dimethoxy-18,19-didehydro-7,8-dihydro-4,5-epoxy-6,14-ethenomorphinan-7-yl]butan-2-ol","Molecular Formula":"C28H37NO4","SMILES":"CCC(C)(O)C1CC23C=CC1(OC)C1OC4=C5C(CC2N(CC2CC2)CCC315)=CC=C4OC","InChI":"InChI=1/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3","InChIKey":"QRKTXOUBZSDKCE-UHFFFAOYSA-N","Average Mass":451.607,"Monoisotopic Mass":451.27226}
{"CAS":"12041-50-8","Substance Name":"Aluminum boride (AlB2)","Molecular Formula":"AlB2","SMILES":"B#[Al]#B","InChI":"InChI=1S/Al.2B","InChIKey":"LPKJYGPTYWKQPY-UHFFFAOYSA-N","Average Mass":48.6,"Monoisotopic Mass":49.00015}
{"CAS":"12092-47-6","Substance Name":"Chloro(1,5-cyclooctadiene)rhodium dimer","IUPAC Name":"Di-mu-chloridobis[(1,2,5,6-eta)-cycloocta-1,5-diene]dirhodium","Molecular Formula":"C16H24Cl2Rh2","SMILES":"[Cl-].[Cl-].[Rh+].[Rh+].C1CC=CCCC=C1.C1C\\C=C/CC\\C=C/1","InChI":"InChI=1S/2C8H12.2ClH.2Rh/c2*1-2-4-6-8-7-5-3-1;;;;/h2*1-2,7-8H,3-6H2;2*1H;;/q;;;;2*+1/p-2/b2-1-,8-7-;;;;;","InChIKey":"QSUDXYGZLAJAQU-XRGHXPOKSA-L","Average Mass":493.08,"Monoisotopic Mass":491.93651}
{"CAS":"645-05-6","Substance Name":"Hexamethylmelamine","IUPAC Name":"N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-Hexamethyl-1,3,5-triazine-2,4,6-triamine","Molecular Formula":"C9H18N6","SMILES":"CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C","InChI":"InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3","InChIKey":"UUVWYPNAQBNQJQ-UHFFFAOYSA-N","Average Mass":210.285,"Monoisotopic Mass":210.15929}
{"CAS":"129-56-6","Substance Name":"Anthra(1,9-cd)pyrazol-6(2H)-one","IUPAC Name":"Dibenzo[cd,g]indazol-6(2H)-one","Molecular Formula":"C14H8N2O","SMILES":"O=C1C2=C3C(NN=C3C3=CC=CC=C13)=CC=C2","InChI":"InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)","InChIKey":"ACPOUJIDANTYHO-UHFFFAOYSA-N","Average Mass":220.231,"Monoisotopic Mass":220.06366}
{"CAS":"33236-61-2","Substance Name":"1-(3,4-dimethoxyphenyl)-N-methylpropan-2-amine","IUPAC Name":"1-(3,4-Dimethoxyphenyl)-N-methylpropan-2-amine","Molecular Formula":"C12H19NO2","SMILES":"CNC(C)CC1=CC(OC)=C(OC)C=C1","InChI":"InChI=1/C12H19NO2/c1-9(13-2)7-10-5-6-11(14-3)12(8-10)15-4/h5-6,8-9,13H,7H2,1-4H3","InChIKey":"BUWHCARWGYFQPE-UHFFFAOYSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"99-04-7","Substance Name":"3-Methylbenzoic acid","IUPAC Name":"3-Methylbenzoic acid","Molecular Formula":"C8H8O2","SMILES":"CC1=CC=CC(=C1)C(O)=O","InChI":"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","InChIKey":"GPSDUZXPYCFOSQ-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"110-94-1","Substance Name":"Glutaric acid","IUPAC Name":"Pentanedioic acid","Molecular Formula":"C5H8O4","SMILES":"OC(=O)CCCC(O)=O","InChI":"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","InChIKey":"JFCQEDHGNNZCLN-UHFFFAOYSA-N","Average Mass":132.115,"Monoisotopic Mass":132.04226}
{"CAS":"301-10-0","Substance Name":"Hexanoic acid, 2-ethyl-, tin(2+) salt","Molecular Formula":"C16H30O4Sn","SMILES":"[Sn++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O","InChI":"InChI=1/2C8H16O2.Sn/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2","InChIKey":"KSBAEPSJVUENNK-UHFFFAOYSA-L","Average Mass":405.122,"Monoisotopic Mass":406.11661}
{"CAS":"1112-33-0","Substance Name":"Pantoic acid","IUPAC Name":"(2R)-2,4-Dihydroxy-3,3-dimethylbutanoic acid","Molecular Formula":"C6H12O4","SMILES":"[H]OCC(C)(C)[C@@H](O[H])C(=O)O[H]","InChI":"InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1","InChIKey":"OTOIIPJYVQJATP-BYPYZUCNSA-N","Average Mass":148.158,"Monoisotopic Mass":148.07356}
{"CAS":"104-32-5","Substance Name":"Propamidine","IUPAC Name":"4,4'-[Propane-1,3-diylbis(oxy)]di(benzene-1-carboximidamide)","Molecular Formula":"C17H20N4O2","SMILES":"NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1","InChI":"InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)","InChIKey":"WTFXJFJYEJZMFO-UHFFFAOYSA-N","Average Mass":312.373,"Monoisotopic Mass":312.15863}
{"CAS":"509-14-8","Substance Name":"Tetranitromethane","IUPAC Name":"Tetranitromethane","Molecular Formula":"CN4O8","SMILES":"[O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13","InChIKey":"NYTOUQBROMCLBJ-UHFFFAOYSA-N","Average Mass":196.031,"Monoisotopic Mass":195.97161}
{"CAS":"20403-06-9","Substance Name":"Samarium(3+)ato trihydroxido","IUPAC Name":"Samarium(3+)ato trihydroxido","Molecular Formula":"H3O3Sm","SMILES":"[OH-].[OH-].[OH-].[Sm+3]","InChI":"InChI=1S/3H2O.Sm/h3*1H2;/q;;;+3/p-3","InChIKey":"BCYBEIXXOVNETJ-UHFFFAOYSA-K","Average Mass":201.38,"Monoisotopic Mass":202.92796}
{"CAS":"10140-70-2","Substance Name":"Curvularin","IUPAC Name":"(4S)-11,13-Dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione","Molecular Formula":"C16H20O5","SMILES":"C[C@H]1CCCCCC(=O)C2=C(CC(=O)O1)C=C(O)C=C2O","InChI":"InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3/t10-/m0/s1","InChIKey":"VDUIGYAPSXCJFC-JTQLQIEISA-N","Average Mass":292.331,"Monoisotopic Mass":292.13107}
{"CAS":"1271-18-7","Substance Name":"Bis(cyclopentadienyl)titanium(III) chloride","Molecular Formula":"C20H20Cl2Ti2","SMILES":"Cl[Ti].Cl[Ti].c1cccc1.c1cccc1.c1cccc1.c1cccc1","Average Mass":427.01,"Monoisotopic Mass":425.99009}
{"CAS":"203795-54-4","Substance Name":"(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-Tris(3-aminopropoxy)-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentan-1-ol","Molecular Formula":"C33H63N3O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OCCCN)[C@]12C)OCCCN)OCCCN)[C@H](C)CCCO","InChI":"InChI=1S/C33H63N3O4/c1-23(8-4-16-37)26-9-10-27-31-28(22-30(33(26,27)3)40-19-7-15-36)32(2)12-11-25(38-17-5-13-34)20-24(32)21-29(31)39-18-6-14-35/h23-31,37H,4-22,34-36H2,1-3H3/t23-,24+,25-,26-,27+,28+,29-,30+,31+,32+,33-/m1/s1","InChIKey":"KJHKUNPRTTYLNC-AAPASFBVSA-N","Average Mass":565.884,"Monoisotopic Mass":565.48186}
{"CAS":"358-29-2","Substance Name":"Fluorotabun","IUPAC Name":"Ethyl N,N-dimethylphosphoramidofluoridate","Molecular Formula":"C4H11FNO2P","SMILES":"CCOP(F)(=O)N(C)C","InChI":"InChI=1/C4H11FNO2P/c1-4-8-9(5,7)6(2)3/h4H2,1-3H3","InChIKey":"JYXIMOLVBWANAH-UHFFFAOYSA-N","Average Mass":155.109,"Monoisotopic Mass":155.05114}
{"CAS":"521062-92-0","Substance Name":"Methyl cyclopentyl(3,4-dichlorophenyl)acetate","Molecular Formula":"C14H16Cl2O2","SMILES":"COC(=O)C(C1CCCC1)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1/C14H16Cl2O2/c1-18-14(17)13(9-4-2-3-5-9)10-6-7-11(15)12(16)8-10/h6-9,13H,2-5H2,1H3","InChIKey":"NEHPFNBRZYFWFN-UHFFFAOYNA-N","Average Mass":287.18,"Monoisotopic Mass":286.05273}
{"CAS":"15117-96-1","Substance Name":"Uranium-235","IUPAC Name":"(~235~U)Uranium","Molecular Formula":"[235U]","SMILES":"[235U]","InChI":"InChI=1S/U/i1-3","InChIKey":"JFALSRSLKYAFGM-OIOBTWANSA-N","Average Mass":235.04393,"Monoisotopic Mass":235.04393}
{"CAS":"1344-54-3","Substance Name":"Titanium(3+) oxide (2:3)","IUPAC Name":"Titanium(3+) oxide (2/3)","Molecular Formula":"O3Ti2","SMILES":"[O--].[O--].[O--].[Ti+3].[Ti+3]","InChI":"InChI=1S/3O.2Ti/q3*-2;2*+3","InChIKey":"VYBRUENHYKZFJW-UHFFFAOYSA-N","Average Mass":143.731,"Monoisotopic Mass":143.88063}
{"CAS":"5650-76-0","Substance Name":"beta-Ketoisocaproate","IUPAC Name":"4-Methyl-3-oxopentanoic acid","Molecular Formula":"C6H10O3","SMILES":"CC(C)C(=O)CC(O)=O","InChI":"InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)","InChIKey":"ZXLSKTZECNUVIS-UHFFFAOYSA-N","Average Mass":130.143,"Monoisotopic Mass":130.06299}
{"CAS":"856414-51-2","Substance Name":"Sargachromanol B","IUPAC Name":"(2R)-2-[(3E,7E)-9-Hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-6-ol","Molecular Formula":"C22H32O3","SMILES":"C\\C(CO)=C/CC\\C(C)=C\\CC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1","InChI":"InChI=1S/C22H32O3/c1-16(7-5-8-17(2)15-23)9-6-11-22(4)12-10-19-14-20(24)13-18(3)21(19)25-22/h8-9,13-14,23-24H,5-7,10-12,15H2,1-4H3/b16-9+,17-8+/t22-/m1/s1","InChIKey":"ZQCPSDWUSDOQTE-PSMGVCQDSA-N","Average Mass":344.495,"Monoisotopic Mass":344.23514}
{"CAS":"278608-08-5","Substance Name":"Plicatol C","Molecular Formula":"C15H14O4","SMILES":"COC1=CC(O)=CC2=C1C1=C(O)C=CC=C1C(O)C2","InChI":"InChI=1/C15H14O4/c1-19-13-7-9(16)5-8-6-12(18)10-3-2-4-11(17)15(10)14(8)13/h2-5,7,12,16-18H,6H2,1H3","InChIKey":"FRNDIOQCIXBSFC-UHFFFAOYNA-N","Average Mass":258.273,"Monoisotopic Mass":258.08921}
{"CAS":"1474-34-6","Substance Name":"beta-Hydroxythiofentanyl","IUPAC Name":"N-{1-[2-Hydroxy-2-(thiophen-2-yl)ethyl]piperidin-4-yl}-N-phenylpropanamide","Molecular Formula":"C20H26N2O2S","SMILES":"CCC(=O)N(C1CCN(CC(O)C2=CC=CS2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3","InChIKey":"GLAAETOTOUGGSB-UHFFFAOYSA-N","Average Mass":358.5,"Monoisotopic Mass":358.1715}
{"CAS":"10323-20-3","Substance Name":"D-​Arabinose","IUPAC Name":"D-Arabinose","Molecular Formula":"C5H10O5","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)C=O","InChI":"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1","InChIKey":"PYMYPHUHKUWMLA-WDCZJNDASA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"9004-82-4","Substance Name":"alpha-Sulfo-omega-(dodecyloxy)poly(oxy-1,2-ethanediyl) sodium salt","Molecular Formula":"(C2H4O)nC12H25NaO4S","SMILES":"[Na+].CCCCCCCCCCCCOCCOS([O-])(=O)=O |lp:13:2,16:2,18:3,19:2,20:2,Sg:n:16,15,14::ht|","InChI":"InChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1"}
{"CAS":"3031-94-5","Substance Name":"AICAR monophosphate","IUPAC Name":"5-Amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide","Molecular Formula":"C9H15N4O8P","SMILES":"NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1","InChIKey":"NOTGFIUVDGNKRI-UUOKFMHZSA-N","Average Mass":338.213,"Monoisotopic Mass":338.06275}
{"CAS":"24424-99-5","Substance Name":"Di-tert-butyl dicarbonate","IUPAC Name":"Di-tert-butyl dicarbonate","Molecular Formula":"C10H18O5","SMILES":"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C","InChI":"InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3","InChIKey":"DYHSDKLCOJIUFX-UHFFFAOYSA-N","Average Mass":218.249,"Monoisotopic Mass":218.11542}
{"CAS":"98-85-1","Substance Name":"alpha-Methylbenzyl alcohol","IUPAC Name":"1-Phenylethan-1-ol","Molecular Formula":"C8H10O","SMILES":"CC(O)C1=CC=CC=C1","InChI":"InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3","InChIKey":"WAPNOHKVXSQRPX-UHFFFAOYSA-N","Average Mass":122.167,"Monoisotopic Mass":122.07317}
{"CAS":"174671-46-6","Substance Name":"Tavaborole","IUPAC Name":"5-Fluoro-2,1-benzoxaborol-1(3H)-ol","Molecular Formula":"C7H6BFO2","SMILES":"OB1OCC2=C1C=CC(F)=C2","InChI":"InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2","InChIKey":"LFQDNHWZDQTITF-UHFFFAOYSA-N","Average Mass":151.93,"Monoisotopic Mass":152.04449}
{"CAS":"256411-32-2","Substance Name":"Belotecan","IUPAC Name":"(4S)-4-Ethyl-4-hydroxy-11-{2-[(propan-2-yl)amino]ethyl}-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione","Molecular Formula":"C25H27N3O4","SMILES":"CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C(CCNC(C)C)C4=CC=CC=C4N=C13)C2=O","InChI":"InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1","InChIKey":"LNHWXBUNXOXMRL-VWLOTQADSA-N","Average Mass":433.508,"Monoisotopic Mass":433.20016}
{"CAS":"NOCAS_1028814","Substance Name":"Thiopyrylium","Molecular Formula":"C5H5S","SMILES":"C1=CC=[S+]C=C1","InChI":"InChI=1S/C5H5S/c1-2-4-6-5-3-1/h1-5H/q+1","InChIKey":"OKYDCMQQLGECPI-UHFFFAOYSA-N","Average Mass":97.15,"Monoisotopic Mass":97.01065}
{"CAS":"10049-07-7","Substance Name":"Rhodium chloride","IUPAC Name":"Rhodium(3+) trichloride","Molecular Formula":"Cl3Rh","SMILES":"Cl[Rh](Cl)Cl","InChI":"InChI=1S/3ClH.Rh/h3*1H;/q;;;+3/p-3","InChIKey":"SONJTKJMTWTJCT-UHFFFAOYSA-K","Average Mass":209.26,"Monoisotopic Mass":207.81206}
{"CAS":"2149-70-4","Substance Name":"N-omega-Nitro-L-arginine","IUPAC Name":"N~5~-(N-Nitrocarbamimidoyl)-L-ornithine","Molecular Formula":"C6H13N5O4","SMILES":"N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O","InChI":"InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1","InChIKey":"MRAUNPAHJZDYCK-BYPYZUCNSA-N","Average Mass":219.201,"Monoisotopic Mass":219.09675}
{"CAS":"370882-41-0","Substance Name":"5-[(1R,5S)-3,6-Diazabicyclo[3.2.0]hept-6-yl]nicotinonitrile","IUPAC Name":"5-[(1R,5S)-3,6-Diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile","Molecular Formula":"C11H12N4","SMILES":"N#CC1=CC(=CN=C1)N1C[C@H]2CNC[C@@H]12","InChI":"InChI=1S/C11H12N4/c12-2-8-1-10(5-13-3-8)15-7-9-4-14-6-11(9)15/h1,3,5,9,11,14H,4,6-7H2/t9-,11-/m1/s1","InChIKey":"GPXAWLDGWSBLKM-MWLCHTKSSA-N","Average Mass":200.245,"Monoisotopic Mass":200.1062}
{"CAS":"25617-97-4","Substance Name":"Gallium nitride (GaN)","IUPAC Name":"Nitrilogallane","Molecular Formula":"GaN","SMILES":"N#[Ga]","InChI":"InChI=1S/Ga.N","InChIKey":"JMASRVWKEDWRBT-UHFFFAOYSA-N","Average Mass":83.73,"Monoisotopic Mass":82.92865}
{"CAS":"607742-69-8","Substance Name":"Intepirdine","IUPAC Name":"3-(Benzenesulfonyl)-8-(piperazin-1-yl)quinoline","Molecular Formula":"C19H19N3O2S","SMILES":"O=S(=O)(C1=CC=CC=C1)C1=CN=C2C(C=CC=C2N2CCNCC2)=C1","InChI":"InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2","InChIKey":"JJZFWROHYSMCMU-UHFFFAOYSA-N","Average Mass":353.44,"Monoisotopic Mass":353.1198}
{"CAS":"4233-96-9","Substance Name":"(-)-Gallocatechol gallate","IUPAC Name":"(2S,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate","Molecular Formula":"C22H18O11","SMILES":"OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1","InChIKey":"WMBWREPUVVBILR-NQIIRXRSSA-N","Average Mass":458.375,"Monoisotopic Mass":458.08491}
{"CAS":"335161-03-0","Substance Name":"AM-694","IUPAC Name":"[1-(5-Fluoropentyl)-1H-indol-3-yl](2-iodophenyl)methanone","Molecular Formula":"C20H19FINO","SMILES":"FCCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12","InChI":"InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2","InChIKey":"LFFIIZFINPPEMC-UHFFFAOYSA-N","Average Mass":435.281,"Monoisotopic Mass":435.04954}
{"CAS":"478-43-3","Substance Name":"Rhein","IUPAC Name":"4,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid","Molecular Formula":"C15H8O6","SMILES":"OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C1","InChI":"InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)","InChIKey":"FCDLCPWAQCPTKC-UHFFFAOYSA-N","Average Mass":284.223,"Monoisotopic Mass":284.03209}
{"CAS":"4206-58-0","Substance Name":"trans-Sinapaldehyde","IUPAC Name":"(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enal","Molecular Formula":"C11H12O4","SMILES":"COC1=CC(\\C=C\\C=O)=CC(OC)=C1O","InChI":"InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+","InChIKey":"CDICDSOGTRCHMG-ONEGZZNKSA-N","Average Mass":208.213,"Monoisotopic Mass":208.07356}
{"CAS":"52-90-4","Substance Name":"L-Cysteine","IUPAC Name":"L-Cysteine","Molecular Formula":"C3H7NO2S","SMILES":"N[C@@H](CS)C(O)=O","InChI":"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","InChIKey":"XUJNEKJLAYXESH-REOHCLBHSA-N","Average Mass":121.15,"Monoisotopic Mass":121.01975}
{"CAS":"210880-92-5","Substance Name":"Clothianidin","IUPAC Name":"N-[(2-Chloro-1,3-thiazol-5-yl)methyl]-N'-methyl-N''-nitroguanidine","Molecular Formula":"C6H8ClN5O2S","SMILES":"CN\\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O","InChI":"InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)","InChIKey":"PGOOBECODWQEAB-UHFFFAOYSA-N","Average Mass":249.67,"Monoisotopic Mass":249.00872}
{"CAS":"4822-13-3","Substance Name":"5-Methoxy-N,α-dimethyl-1H-indole-3-ethanamine","IUPAC Name":"1-(5-Methoxy-1H-indol-3-yl)-N-methylpropan-2-amine","Molecular Formula":"C13H18N2O","SMILES":"CNC(C)CC1=CNC2=C1C=C(OC)C=C2","InChI":"InChI=1/C13H18N2O/c1-9(14-2)6-10-8-15-13-5-4-11(16-3)7-12(10)13/h4-5,7-9,14-15H,6H2,1-3H3","InChIKey":"IYEMYZOLBLHKFE-UHFFFAOYSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"207802-43-5","Substance Name":"Cobalt(3+), tris(1,2-ethanediamine-κN,κN′)-, trichloride, dihydrate, (OC-6-11)-","IUPAC Name":"Cobalt(3+) chloride--ethane-1,2-diamine--water (1/3/3/2)","Molecular Formula":"C6H28Cl3CoN6O2","SMILES":"O.O.[Cl-].[Cl-].[Cl-].[Co+3].NCCN.NCCN.NCCN","InChI":"InChI=1S/3C2H8N2.3ClH.Co.2H2O/c3*3-1-2-4;;;;;;/h3*1-4H2;3*1H;;2*1H2/q;;;;;;+3;;/p-3","InChIKey":"ALLUKJGRPOLBEF-UHFFFAOYSA-K","Average Mass":381.61,"Monoisotopic Mass":380.06713}
{"CAS":"7787-62-4","Substance Name":"Bismuth pentafluoride","IUPAC Name":"Pentafluoro-lambda~5~-bismuthane","Molecular Formula":"BiF5","SMILES":"F[Bi](F)(F)(F)F","InChI":"InChI=1S/Bi.5FH/h;5*1H/q+5;;;;;/p-5","InChIKey":"BAHXPLXDFQOVHO-UHFFFAOYSA-I","Average Mass":303.9724,"Monoisotopic Mass":303.97242}
{"CAS":"68-12-2","Substance Name":"N,N-Dimethylformamide","IUPAC Name":"N,N-Dimethylformamide","Molecular Formula":"C3H7NO","SMILES":"CN(C)C=O","InChI":"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChIKey":"ZMXDDKWLCZADIW-UHFFFAOYSA-N","Average Mass":73.095,"Monoisotopic Mass":73.05276}
{"CAS":"7790-48-9","Substance Name":"Tellurium iodide (TeI4), (T-4)-","IUPAC Name":"Tetraiodo-lambda~4~-tellane","Molecular Formula":"I4Te","SMILES":"I[Te](I)(I)I","InChI":"InChI=1S/I4Te/c1-5(2,3)4","InChIKey":"XCOKHDCPVWVFKS-UHFFFAOYSA-N","Average Mass":635.22,"Monoisotopic Mass":637.5241}
{"CAS":"61-68-7","Substance Name":"Mefenamic acid","IUPAC Name":"2-(2,3-Dimethylanilino)benzoic acid","Molecular Formula":"C15H15NO2","SMILES":"CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1","InChI":"InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)","InChIKey":"HYYBABOKPJLUIN-UHFFFAOYSA-N","Average Mass":241.29,"Monoisotopic Mass":241.11028}
{"CAS":"1354745-52-0","Substance Name":"6-Chloro-7-methoxy-2-methyl-3-{4-[4-(trifluoromethoxy)phenoxy]phenyl}quinolin-4(1H)-one","Molecular Formula":"C24H17ClF3NO4","SMILES":"COC1=C(Cl)C=C2C(=O)C(=C(C)NC2=C1)C1=CC=C(OC2=CC=C(OC(F)(F)F)C=C2)C=C1","InChI":"InChI=1S/C24H17ClF3NO4/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-3-5-15(6-4-14)32-16-7-9-17(10-8-16)33-24(26,27)28/h3-12H,1-2H3,(H,29,30)","InChIKey":"WZDNKHCQIZRDKW-UHFFFAOYSA-N","Average Mass":475.85,"Monoisotopic Mass":475.07982}
{"CAS":"2809-67-8","Substance Name":"Oct-2-yne","IUPAC Name":"Oct-2-yne","Molecular Formula":"C8H14","SMILES":"CCCCCC#CC","InChI":"InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3","InChIKey":"QCQALVMFTWRCFI-UHFFFAOYSA-N","Average Mass":110.2,"Monoisotopic Mass":110.10955}
{"CAS":"84379-13-5","Substance Name":"Bretazenil","IUPAC Name":"tert-Butyl (13aS)-8-bromo-9-oxo-11,12,13,13a-tetrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylate","Molecular Formula":"C19H20BrN3O3","SMILES":"[H][C@@]12CCCN1C(=O)C1=C(Br)C=CC=C1N1C=NC(C(=O)OC(C)(C)C)=C21","InChI":"InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1","InChIKey":"LWUDDYHYYNNIQI-ZDUSSCGKSA-N","Average Mass":418.291,"Monoisotopic Mass":417.0688}
{"CAS":"110-16-7","Substance Name":"Maleic acid","IUPAC Name":"(2Z)-But-2-enedioic acid","Molecular Formula":"C4H4O4","SMILES":"OC(=O)\\C=C/C(O)=O","InChI":"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-","InChIKey":"VZCYOOQTPOCHFL-UPHRSURJSA-N","Average Mass":116.072,"Monoisotopic Mass":116.01096}
{"CAS":"65033-29-6","Substance Name":"3,4-Methylenedioxy-N-benzylamphetamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-benzylpropan-2-amine","Molecular Formula":"C17H19NO2","SMILES":"CC(CC1=CC2=C(OCO2)C=C1)NCC1=CC=CC=C1","InChI":"InChI=1S/C17H19NO2/c1-13(18-11-14-5-3-2-4-6-14)9-15-7-8-16-17(10-15)20-12-19-16/h2-8,10,13,18H,9,11-12H2,1H3","InChIKey":"DWLUHTUYTBWOLO-UHFFFAOYSA-N","Average Mass":269.344,"Monoisotopic Mass":269.14158}
{"CAS":"25322-17-2","Substance Name":"Dinonylnaphthalenesulfonic acid"}
{"CAS":"67469-57-2","Substance Name":"GBR 12783","IUPAC Name":"1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylprop-2-en-1-yl)piperazine","Molecular Formula":"C28H32N2O","SMILES":"C(CN1CCN(CC=CC2=CC=CC=C2)CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2","InChIKey":"XFBDGHFDKJITGC-UHFFFAOYSA-N","Average Mass":412.577,"Monoisotopic Mass":412.25146}
{"CAS":"69176-53-0","Substance Name":"(-)-Deoxyschizandrin","IUPAC Name":"(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene","Molecular Formula":"C24H32O6","SMILES":"COC1=C(OC)C(OC)=C2C(C[C@H](C)[C@H](C)CC3=CC(OC)=C(OC)C(OC)=C23)=C1","InChI":"InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+","InChIKey":"JEJFTTRHGBKKEI-OKILXGFUSA-N","Average Mass":416.514,"Monoisotopic Mass":416.21989}
{"CAS":"128517-07-7","Substance Name":"Romidepsin","IUPAC Name":"(1S,10S,16E,21R)-7-Ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone","Molecular Formula":"C24H36N4O6S2","SMILES":"C\\C=C1/NC(=O)[C@H]2CSSCC\\C=C\\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)C(NC1=O)C(C)C","InChI":"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20?/m1/s1","InChIKey":"OHRURASPPZQGQM-WDCUYUQDSA-N","Average Mass":540.69,"Monoisotopic Mass":540.20763}
{"CAS":"86820-21-5","Substance Name":"6-Fluoronorepinephrine","IUPAC Name":"4-(2-Amino-1-hydroxyethyl)-5-fluorobenzene-1,2-diol","Molecular Formula":"C8H10FNO3","SMILES":"NCC(O)C1=CC(O)=C(O)C=C1F","InChI":"InChI=1/C8H10FNO3/c9-5-2-7(12)6(11)1-4(5)8(13)3-10/h1-2,8,11-13H,3,10H2","InChIKey":"SBUQBFTXTZSRMH-UHFFFAOYSA-N","Average Mass":187.17,"Monoisotopic Mass":187.06447}
{"CAS":"91-95-2","Substance Name":"3,3'-Diaminobenzidine","IUPAC Name":"[1,1'-Biphenyl]-3,3',4,4'-tetramine","Molecular Formula":"C12H14N4","SMILES":"NC1=CC=C(C=C1N)C1=CC(N)=C(N)C=C1","InChI":"InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2","InChIKey":"HSTOKWSFWGCZMH-UHFFFAOYSA-N","Average Mass":214.272,"Monoisotopic Mass":214.12185}
{"CAS":"557-05-1","Substance Name":"Octadecanoic acid, zinc salt","IUPAC Name":"Zinc dioctadecanoate","Molecular Formula":"C36H70O4Zn","SMILES":"[Zn++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O","InChI":"InChI=1S/2C18H36O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2","InChIKey":"XOOUIPVCVHRTMJ-UHFFFAOYSA-L","Average Mass":632.33,"Monoisotopic Mass":630.45655}
{"CAS":"51146-56-6","Substance Name":"Dexibuprofen","IUPAC Name":"(2S)-2-[4-(2-Methylpropyl)phenyl]propanoic acid","Molecular Formula":"C13H18O2","SMILES":"CC(C)CC1=CC=C(C=C1)[C@H](C)C(O)=O","InChI":"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1","InChIKey":"HEFNNWSXXWATRW-JTQLQIEISA-N","Average Mass":206.285,"Monoisotopic Mass":206.13068}
{"CAS":"444313-53-5","Substance Name":"Vytorin","IUPAC Name":"(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate--(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydrox\nypropyl]-4-(4-hydroxyphenyl)azetidin-2-one (1/1)","Molecular Formula":"C49H59F2NO8","SMILES":"CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12.O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C25H38O5.C24H21F2NO3/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19;25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3;1-12,21-23,28-29H,13-14H2/t15-,16-,18+,19+,20-,21-,23-;21-,22+,23-/m01/s1","InChIKey":"PNAMDJVUJCJOIX-IUNFJCKHSA-N","Average Mass":828.007,"Monoisotopic Mass":827.42087}
{"CAS":"1304-82-1","Substance Name":"Bismuth telluride","Molecular Formula":"Bi3Te5","SMILES":"[Te--].[Te--].[Te--].[Te--].[Te--].[Bi+3].[Bi+3].[Bi+3]","InChI":"InChI=1S/3Bi.5Te/q3*+3;5*-2","InChIKey":"VMFKEIUHCSTUMD-UHFFFAOYSA-N","Average Mass":1264.94,"Monoisotopic Mass":1276.47286}
{"CAS":"570-30-9","Substance Name":"15alpha-Hydroxyestradiol","IUPAC Name":"Estra-1(10),2,4-triene-3,15alpha,17beta-triol","Molecular Formula":"C18H24O3","SMILES":"[H][C@@]12[C@@H](O)C[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1","InChIKey":"QVQMPLATUBCZMQ-GVLSGGHMSA-N","Average Mass":288.387,"Monoisotopic Mass":288.17255}
{"CAS":"13609-67-1","Substance Name":"Hydrocortisone 17-butyrate","IUPAC Name":"11beta,21-Dihydroxy-3,20-dioxopregn-4-en-17-yl butanoate","Molecular Formula":"C25H36O6","SMILES":"[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1","InChIKey":"BMCQMVFGOVHVNG-TUFAYURCSA-N","Average Mass":432.557,"Monoisotopic Mass":432.25119}
{"CAS":"NOCAS_1027482","Substance Name":"Aluminium molybdate","Molecular Formula":"Al2Mo3O12","SMILES":"[Al+3].[Al+3].[O-][Mo]([O-])(=O)=O.[O-][Mo]([O-])(=O)=O.[O-][Mo]([O-])(=O)=O","InChI":"InChI=1S/2Al.3Mo.12O/q2*+3;;;;;;;;;;6*-1","InChIKey":"NKSYNYABFPVRNP-UHFFFAOYSA-N","Average Mass":533.8,"Monoisotopic Mass":539.61827}
{"CAS":"21255-69-6","Substance Name":"O-Desmethylangolensin","IUPAC Name":"1-(2,4-Dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one","Molecular Formula":"C15H14O4","SMILES":"CC(C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3","InChIKey":"JDJPNKPFDDUBFV-UHFFFAOYSA-N","Average Mass":258.273,"Monoisotopic Mass":258.08921}
{"CAS":"56-49-5","Substance Name":"3-Methylcholanthrene","IUPAC Name":"3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene","Molecular Formula":"C21H16","SMILES":"CC1=C2CCC3=C4C=CC5=CC=CC=C5C4=CC(C=C1)=C23","InChI":"InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3","InChIKey":"PPQNQXQZIWHJRB-UHFFFAOYSA-N","Average Mass":268.359,"Monoisotopic Mass":268.1252}
{"CAS":"154589-96-5","Substance Name":"Stauprimide","Molecular Formula":"C35H28N4O5","SMILES":"[H][C@]12C[C@@]([H])(N(C)C(=O)C3=CC=CC=C3)[C@@]([H])(OC)[C@](C)(O1)N1C3=CC=CC=C3C3=C4C(=O)NC(=O)C4=C4C5=CC=CC=C5N2C4=C13","InChI":"InChI=1S/C35H28N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31H,17H2,1-3H3,(H,36,40,41)/t23-,24-,31-,35+/m1/s1","InChIKey":"MQCCJEYZKWZQHU-MPRCCEKMSA-N","Average Mass":584.632,"Monoisotopic Mass":584.20597}
{"CAS":"75-89-8","Substance Name":"2,2,2-Trifluoroethanol","IUPAC Name":"2,2,2-Trifluoroethan-1-ol","Molecular Formula":"C2H3F3O","SMILES":"OCC(F)(F)F","InChI":"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2","InChIKey":"RHQDFWAXVIIEBN-UHFFFAOYSA-N","Average Mass":100.04,"Monoisotopic Mass":100.0136}
{"CAS":"105618-26-6","Substance Name":"Norbinaltorphimine","IUPAC Name":"(4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-7,12-Bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a\n,10a,18-tetrol","Molecular Formula":"C40H43N3O6","SMILES":"OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](OC1=C24)C1=C(C[C@@]35O)C2=C(N1)[C@@H]1OC3=C4C(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)C2)=CC=C3O","InChI":"InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1","InChIKey":"APSUXPSYBJVPPS-YAUKWVCOSA-N","Average Mass":661.799,"Monoisotopic Mass":661.31519}
{"CAS":"6829-52-3","Substance Name":"Methinophosphide","IUPAC Name":"Methylidynephosphane","Molecular Formula":"CHP","SMILES":"C#P","InChI":"InChI=1S/CHP/c1-2/h1H","InChIKey":"DPYPSJGRRFKXBE-UHFFFAOYSA-N","Average Mass":43.993,"Monoisotopic Mass":43.98159}
{"CAS":"129-63-5","Substance Name":"Acetrizoate sodium","IUPAC Name":"Sodium 3-acetamido-2,4,6-triiodobenzoate","Molecular Formula":"C9H5I3NNaO3","SMILES":"[Na+].CC(=O)NC1=C(I)C=C(I)C(C([O-])=O)=C1I","InChI":"InChI=1S/C9H6I3NO3.Na/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16;/h2H,1H3,(H,13,14)(H,15,16);/q;+1/p-1","InChIKey":"UCPVOMHRDXMAIZ-UHFFFAOYSA-M","Average Mass":578.846,"Monoisotopic Mass":578.73012}
{"CAS":"5876-23-3","Substance Name":"Veracevine","Molecular Formula":"C27H43NO8","SMILES":"[H][C@@]12CC[C@@]3([H])[C@]4(O)C[C@H](O)[C@@]5(O)[C@@]([H])(CN6C[C@@H](C)CC[C@@]6([H])[C@@]5(C)O)[C@]4(O)C[C@@]33O[C@]1(O)[C@@H](O)CC[C@@]23C","InChI":"InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1","InChIKey":"MZHXYVMEVBEFAL-XXFAKQOHSA-N","Average Mass":509.64,"Monoisotopic Mass":509.29887}
{"CAS":"1406-65-1","Substance Name":"Chlorophylls"}
{"CAS":"120-58-1","Substance Name":"Isosafrole","IUPAC Name":"5-(Prop-1-en-1-yl)-2H-1,3-benzodioxole","Molecular Formula":"C10H10O2","SMILES":"CC=CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3","InChIKey":"VHVOLFRBFDOUSH-UHFFFAOYSA-N","Average Mass":162.188,"Monoisotopic Mass":162.06808}
{"CAS":"125-65-5","Substance Name":"Pleuromutilin","IUPAC Name":"(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl hydroxyacetate","Molecular Formula":"C22H34O5","SMILES":"[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CO","InChI":"InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14+,16-,18+,19+,20-,21+,22+/m1/s1","InChIKey":"ZRZNJUXESFHSIO-BKUNHTPHSA-N","Average Mass":378.509,"Monoisotopic Mass":378.24062}
{"CAS":"53034-67-6","Substance Name":"1-Methyl-4-piperidinyl alpha-hydroxy-alpha-1-propyn-1-ylcyclopentaneacetate","IUPAC Name":"1-Methylpiperidin-4-yl 2-cyclopentyl-2-hydroxypent-3-ynoate","Molecular Formula":"C16H25NO3","SMILES":"CC#CC(O)(C1CCCC1)C(=O)OC1CCN(C)CC1","InChI":"InChI=1/C16H25NO3/c1-3-10-16(19,13-6-4-5-7-13)15(18)20-14-8-11-17(2)12-9-14/h13-14,19H,4-9,11-12H2,1-2H3","InChIKey":"GKCPDYHGDHCIJL-UHFFFAOYSA-N","Average Mass":279.38,"Monoisotopic Mass":279.18344}
{"CAS":"68643-23-2","Substance Name":"4-(Dimethylamino)butyl carbamimidothioate","IUPAC Name":"4-(Dimethylamino)butyl carbamimidothioate","Molecular Formula":"C7H17N3S","SMILES":"CN(C)CCCCSC(N)=N","InChI":"InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)","InChIKey":"UFYJLJINUGVUHO-UHFFFAOYSA-N","Average Mass":175.29,"Monoisotopic Mass":175.11432}
{"CAS":"65928-58-7","Substance Name":"Dienogest","IUPAC Name":"17-Hydroxy-3-oxo-17alpha-19-norpregna-4,9-diene-21-nitrile","Molecular Formula":"C20H25NO2","SMILES":"[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1","InChIKey":"AZFLJNIPTRTECV-FUMNGEBKSA-N","Average Mass":311.425,"Monoisotopic Mass":311.18853}
{"CAS":"28281-49-4","Substance Name":"1-Propanone, 1-(1,3-benzodioxol-5-yl)-","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)propan-1-one","Molecular Formula":"C10H10O3","SMILES":"CCC(=O)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3","InChIKey":"RVBJGSPBFIUTTR-UHFFFAOYSA-N","Average Mass":178.187,"Monoisotopic Mass":178.06299}
{"CAS":"30745-55-2","Substance Name":"Bis(2-ethylhexanoato)hydroxyaluminum","IUPAC Name":"Aluminium hydroxide 2-ethylhexanoate (1/1/2)","Molecular Formula":"C16H31AlO5","SMILES":"CCCCC(CC)C(=O)O[Al](O)OC(=O)C(CC)CCCC","InChI":"InChI=1/2C8H16O2.Al.H2O/c2*1-3-5-6-7(4-2)8(9)10;;/h2*7H,3-6H2,1-2H3,(H,9,10);;1H2/q;;+3;/p-3","InChIKey":"ITXFWNWNWXSDBB-UHFFFAOYSA-K","Average Mass":330.401,"Monoisotopic Mass":330.19869}
{"CAS":"91-01-0","Substance Name":"Benzhydrol","IUPAC Name":"Diphenylmethanol","Molecular Formula":"C13H12O","SMILES":"OC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H","InChIKey":"QILSFLSDHQAZET-UHFFFAOYSA-N","Average Mass":184.238,"Monoisotopic Mass":184.08882}
{"CAS":"24897-98-1","Substance Name":"Luteoforol","Molecular Formula":"C15H14O6","SMILES":"OC1C[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1","InChIKey":"FSYDWKPCKNCRDI-ABLWVSNPSA-N","Average Mass":290.271,"Monoisotopic Mass":290.07904}
{"CAS":"12340-14-6","Substance Name":"Xenon tetroxide","Molecular Formula":"O4Xe","SMILES":"O=[Xe](=O)(=O)=O","InChI":"InChI=1S/O4Xe/c1-5(2,3)4","InChIKey":"VHWKDFQUJRCZDZ-UHFFFAOYSA-N","Average Mass":195.289,"Monoisotopic Mass":195.88381}
{"CAS":"17353-03-6","Substance Name":"Kaempferol 3-O-rutinoside","IUPAC Name":"3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C27H30O15","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1","InChIKey":"ZEJXENDZTYVXDP-CSJHBIPPSA-N","Average Mass":594.522,"Monoisotopic Mass":594.15847}
{"CAS":"20108-30-9","Substance Name":"Fusicoccin","IUPAC Name":"2-{[1S,5R,6R,6aS,9S,9a(10)E,10aR]-4-{[(5xi)-3-O-Acetyl-6-O-(2-methylbut-3-en-2-yl)-alpha-D-xylo-hexopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicycl\nopenta[a,d][8]annulen-3-yl}propyl acetate","Molecular Formula":"C36H56O12","SMILES":"[H][C@@]12CC[C@H](COC)\\C1=C\\[C@@]1(C)[C@@H](O)CC(C(C)COC(C)=O)=C1C(O[C@@]1([H])OC(COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O)[C@H](O)[C@@H]2C","InChI":"InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18?,19-,22-,23+,26?,27+,29-,30-,31-,32?,33+,34-,36+/m1/s1","InChIKey":"KXTYBXCEQOANSX-ZCVKLIFWSA-N","Average Mass":680.832,"Monoisotopic Mass":680.37718}
{"CAS":"2624-44-4","Substance Name":"Ethamsylate","IUPAC Name":"2,5-Dihydroxybenzene-1-sulfonic acid--N-ethylethanamine (1/1)","Molecular Formula":"C10H17NO5S","SMILES":"CCNCC.OC1=CC(=C(O)C=C1)S(O)(=O)=O","InChI":"InChI=1S/C6H6O5S.C4H11N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-3-5-4-2/h1-3,7-8H,(H,9,10,11);5H,3-4H2,1-2H3","InChIKey":"HBGOLJKPSFNJSD-UHFFFAOYSA-N","Average Mass":263.31,"Monoisotopic Mass":263.08274}
{"CAS":"599-33-7","Substance Name":"Prednylidene [INN:BAN:DCF]","IUPAC Name":"11beta,17,21-Trihydroxy-16-methylidenepregna-1,4-diene-3,20-dione","Molecular Formula":"C22H28O5","SMILES":"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC(=C)[C@]2(O)C(=O)CO","InChI":"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1","InChIKey":"WSVOMANDJDYYEY-CWNVBEKCSA-N","Average Mass":372.461,"Monoisotopic Mass":372.19367}
{"CAS":"28374-93-8","Substance Name":"3,5-Dihydroxycinnamic acid","Molecular Formula":"C9H8O4","SMILES":"OC(=O)\\C=C\\C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+","InChIKey":"MFFCZSWTQMCKFP-OWOJBTEDSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"107-94-8","Substance Name":"3-Chloropropanoic acid","IUPAC Name":"3-Chloropropanoic acid","Molecular Formula":"C3H5ClO2","SMILES":"OC(=O)CCCl","InChI":"InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)","InChIKey":"QEYMMOKECZBKAC-UHFFFAOYSA-N","Average Mass":108.52,"Monoisotopic Mass":107.99781}
{"CAS":"67-21-0","Substance Name":"dl-Ethionine","IUPAC Name":"S-Ethylhomocysteine","Molecular Formula":"C6H13NO2S","SMILES":"CCSCCC(N)C(O)=O","InChI":"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","InChIKey":"GGLZPLKKBSSKCX-UHFFFAOYSA-N","Average Mass":163.24,"Monoisotopic Mass":163.0667}
{"CAS":"17916-75-5","Substance Name":"19-Nordehydroepiandrosterone","Molecular Formula":"C18H26O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]","InChI":"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-16,19H,3-10H2,1H3/t12-,13-,14+,15+,16-,18-/m0/s1","InChIKey":"KELRVUIFMYCLHB-MTLKIPAASA-N","Average Mass":274.404,"Monoisotopic Mass":274.19328}
{"CAS":"804-30-8","Substance Name":"Fursultiamine","IUPAC Name":"N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-(5-hydroxy-3-{[(oxolan-2-yl)methyl]disulfanyl}pent-2-en-2-yl)formamide","Molecular Formula":"C17H26N4O3S2","SMILES":"CC(N(CC1=C(N)N=C(C)N=C1)C=O)=C(CCO)SSCC1CCCO1","InChI":"InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)","InChIKey":"JTLXCMOFVBXEKD-UHFFFAOYSA-N","Average Mass":398.54,"Monoisotopic Mass":398.14463}
{"CAS":"7783-41-7","Substance Name":"Oxygen difluoride","Molecular Formula":"F2O","SMILES":"FOF","InChI":"InChI=1S/F2O/c1-3-2","InChIKey":"UJMWVICAENGCRF-UHFFFAOYSA-N","Average Mass":53.996,"Monoisotopic Mass":53.99172}
{"CAS":"13776-62-0","Substance Name":"Dinitrogen difluoride","Molecular Formula":"F2N2","SMILES":"F\\N=N\\F","InChI":"InChI=1S/F2N2/c1-3-4-2/b4-3+","InChIKey":"DUQAODNTUBJRGF-ONEGZZNKSA-N","Average Mass":66.011,"Monoisotopic Mass":66.00295}
{"CAS":"71-23-8","Substance Name":"1-Propanol","IUPAC Name":"Propan-1-ol","Molecular Formula":"C3H8O","SMILES":"CCCO","InChI":"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChIKey":"BDERNNFJNOPAEC-UHFFFAOYSA-N","Average Mass":60.096,"Monoisotopic Mass":60.05752}
{"CAS":"6402-36-4","Substance Name":"Traumatic acid","IUPAC Name":"(2E)-Dodec-2-enedioic acid","Molecular Formula":"C12H20O4","SMILES":"OC(=O)CCCCCCCC\\C=C\\C(O)=O","InChI":"InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+","InChIKey":"MAZWDMBCPDUFDJ-VQHVLOKHSA-N","Average Mass":228.288,"Monoisotopic Mass":228.13616}
{"CAS":"78755-81-4","Substance Name":"Flumazenil","IUPAC Name":"Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate","Molecular Formula":"C15H14FN3O3","SMILES":"CCOC(=O)C1=C2CN(C)C(=O)C3=CC(F)=CC=C3N2C=N1","InChI":"InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3","InChIKey":"OFBIFZUFASYYRE-UHFFFAOYSA-N","Average Mass":303.293,"Monoisotopic Mass":303.10192}
{"CAS":"3055-98-9","Substance Name":"Dodecyloctaethyleneglycol monoether","IUPAC Name":"3,6,9,12,15,18,21,24-Octaoxahexatriacontan-1-ol","Molecular Formula":"C28H58O9","SMILES":"CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO","InChI":"InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3","InChIKey":"YYELLDKEOUKVIQ-UHFFFAOYSA-N","Average Mass":538.763,"Monoisotopic Mass":538.40808}
{"CAS":"7690-08-6","Substance Name":"Segesterone","IUPAC Name":"17-Hydroxy-16-methylidene-19-norpregn-4-ene-3,20-dionato","Molecular Formula":"C21H28O3","SMILES":"[H][C@@]12CC(=C)[C@](O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H28O3/c1-12-10-19-18-6-4-14-11-15(23)5-7-16(14)17(18)8-9-20(19,3)21(12,24)13(2)22/h11,16-19,24H,1,4-10H2,2-3H3/t16-,17+,18+,19-,20-,21-/m0/s1","InChIKey":"SFLXYFZGKSGFKA-XUDSTZEESA-N","Average Mass":328.452,"Monoisotopic Mass":328.20385}
{"CAS":"5333-42-6","Substance Name":"2-Octyl-1-dodecanol","IUPAC Name":"2-Octyldodecan-1-ol","Molecular Formula":"C20H42O","SMILES":"CCCCCCCCCCC(CO)CCCCCCCC","InChI":"InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3","InChIKey":"LEACJMVNYZDSKR-UHFFFAOYSA-N","Average Mass":298.555,"Monoisotopic Mass":298.32357}
{"CAS":"1927-31-7","Substance Name":"2'-Deoxyadenosine triphosphate","IUPAC Name":"2'-Deoxyadenosine 5'-(tetrahydrogen triphosphate)","Molecular Formula":"C10H16N5O12P3","SMILES":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1","InChI":"InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1","InChIKey":"SUYVUBYJARFZHO-RRKCRQDMSA-N","Average Mass":491.182,"Monoisotopic Mass":491.00083}
{"CAS":"298198-52-4","Substance Name":"4-Bromophenyl 1,4-diazabicyclo(3.2.2)nonane-4-carboxylate","IUPAC Name":"4-Bromophenyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate","Molecular Formula":"C14H17BrN2O2","SMILES":"BrC1=CC=C(OC(=O)N2CCN3CCC2CC3)C=C1","InChI":"InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2","InChIKey":"RXLOZRCLQMJJLC-UHFFFAOYSA-N","Average Mass":325.206,"Monoisotopic Mass":324.04734}
{"CAS":"23651-95-8","Substance Name":"Droxidopa","IUPAC Name":"(betaR)-beta,3-Dihydroxy-L-tyrosine","Molecular Formula":"C9H11NO5","SMILES":"N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1","InChIKey":"QXWYKJLNLSIPIN-JGVFFNPUSA-N","Average Mass":213.189,"Monoisotopic Mass":213.06372}
{"CAS":"2672-01-7","Substance Name":"Pentyl","IUPAC Name":"Pentyl","Molecular Formula":"C5H11","SMILES":"[CH2]CCCC","InChI":"InChI=1S/C5H11/c1-3-5-4-2/h1,3-5H2,2H3","InChIKey":"BFKVXNPJXXJUGQ-UHFFFAOYSA-N","Average Mass":71.143,"Monoisotopic Mass":71.08607}
{"CAS":"NOCAS_1336070","Substance Name":"Iron tetraboride FeB4"}
{"CAS":"105-41-9","Substance Name":"4-Methyl-2-hexanamine","IUPAC Name":"4-Methylhexan-2-amine","Molecular Formula":"C7H17N","SMILES":"CCC(C)CC(C)N","InChI":"InChI=1/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3","InChIKey":"YAHRDLICUYEDAU-UHFFFAOYSA-N","Average Mass":115.22,"Monoisotopic Mass":115.1361}
{"CAS":"525-14-4","Substance Name":"8-Hydroxy-9-oxo-9H-xanthen-2-yl beta-D-glucopyranosiduronic acid","IUPAC Name":"8-Hydroxy-9-oxo-9H-xanthen-2-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C19H16O10","SMILES":"O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(OC4=CC=CC(O)=C4C3=O)C=C2)O[C@@H]([C@H]1O)C(O)=O","InChI":"InChI=1S/C19H16O10/c20-9-2-1-3-11-12(9)13(21)8-6-7(4-5-10(8)28-11)27-19-16(24)14(22)15(23)17(29-19)18(25)26/h1-6,14-17,19-20,22-24H,(H,25,26)/t14-,15-,16+,17-,19+/m0/s1","InChIKey":"JGIDSJGZGFYYNX-YUAHOQAQSA-N","Average Mass":404.327,"Monoisotopic Mass":404.07435}
{"CAS":"135729-56-5","Substance Name":"Palonosetron","IUPAC Name":"(3aS)-2-[(3S)-1-Azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one","Molecular Formula":"C19H24N2O","SMILES":"O=C1N(C[C@H]2CCCC3=C2C1=CC=C3)[C@@H]1CN2CCC1CC2","InChI":"InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1","InChIKey":"CPZBLNMUGSZIPR-NVXWUHKLSA-N","Average Mass":296.414,"Monoisotopic Mass":296.18886}
{"CAS":"98-95-3","Substance Name":"Nitrobenzene","IUPAC Name":"Nitrobenzene","Molecular Formula":"C6H5NO2","SMILES":"[O-][N+](=O)C1=CC=CC=C1","InChI":"InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H","InChIKey":"LQNUZADURLCDLV-UHFFFAOYSA-N","Average Mass":123.111,"Monoisotopic Mass":123.03203}
{"CAS":"84625-61-6","Substance Name":"Itraconazole","IUPAC Name":"2-(Butan-2-yl)-4-(4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one","Molecular Formula":"C35H38Cl2N8O4","SMILES":"CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1","InChIKey":"VHVPQPYKVGDNFY-ZPGVKDDISA-N","Average Mass":705.64,"Monoisotopic Mass":704.23931}
{"CAS":"39025-24-6","Substance Name":"Guggulsterone E","IUPAC Name":"(17E)-Pregna-4,17-diene-3,16-dione","Molecular Formula":"C21H28O2","SMILES":"C\\C=C1\\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1","InChIKey":"WDXRGPWQVHZTQJ-AUKWTSKRSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"7698-97-7","Substance Name":"Fenestrel","IUPAC Name":"2-Ethyl-3-methyl-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-carboxylic acid","Molecular Formula":"C16H20O2","SMILES":"CCC1C(C)C(CC=C1C1=CC=CC=C1)C(O)=O","InChI":"InChI=1/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)","InChIKey":"CLMFEXDZPBGYQQ-UHFFFAOYSA-N","Average Mass":244.334,"Monoisotopic Mass":244.14633}
{"CAS":"123464-89-1","Substance Name":"(R)-4-Chloro-N-(quinuclidin-3-yl)benzamide hydrochloride (1:1)","IUPAC Name":"N-[(3R)-1-Azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide--hydrogen chloride (1/1)","Molecular Formula":"C14H18Cl2N2O","SMILES":"Cl.ClC1=CC=C(C=C1)C(=O)N[C@H]1CN2CCC1CC2","InChI":"InChI=1S/C14H17ClN2O.ClH/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17;/h1-4,10,13H,5-9H2,(H,16,18);1H/t13-;/m0./s1","InChIKey":"HSEQUIRZHDYOIX-ZOWNYOTGSA-N","Average Mass":301.21,"Monoisotopic Mass":300.07962}
{"CAS":"19783-14-3","Substance Name":"Lead(2+) hydroxide","Molecular Formula":"H2O2Pb","SMILES":"[OH-].[OH-].[Pb++]","InChI":"InChI=1S/2H2O.Pb/h2*1H2;/q;;+2/p-2","InChIKey":"VNZYIVBHUDKWEO-UHFFFAOYSA-L","Average Mass":241.2,"Monoisotopic Mass":241.98213}
{"CAS":"97068-30-9","Substance Name":"Elsamitrucin","Molecular Formula":"C33H35NO13","SMILES":"[H][C@]1(O[C@H]2[C@H](OC3=CC=CC4=C(O)C5=C6C(OC(=O)C7=C6C(OC5=O)=CC=C7C)=C34)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@H](O)[C@H](OC)[C@H]1N","InChI":"InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1","InChIKey":"MGQRRMONVLMKJL-KWJIQSIXSA-N","Average Mass":653.637,"Monoisotopic Mass":653.21084}
{"CAS":"141388-76-3","Substance Name":"Besifloxacin","IUPAC Name":"7-[(3R)-3-Aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C19H21ClFN3O3","SMILES":"N[C@@H]1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O","InChI":"InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1","InChIKey":"QFFGVLORLPOAEC-SNVBAGLBSA-N","Average Mass":393.84,"Monoisotopic Mass":393.12555}
{"CAS":"22103-92-0","Substance Name":"Lucigenin","IUPAC Name":"10,10'-Dimethyl-9,9'-biacridin-10-ium","Molecular Formula":"C28H22N2","SMILES":"C[N+]1=C2C=CC=CC2=C(C2=CC=CC=C12)C1=C2C=CC=CC2=[N+](C)C2=CC=CC=C12","InChI":"InChI=1S/C28H22N2/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28/h3-18H,1-2H3/q+2","InChIKey":"FULGIHLPACFUCU-UHFFFAOYSA-N","Average Mass":386.497,"Monoisotopic Mass":386.1772}
{"CAS":"14293-44-8","Substance Name":"Xipamide","IUPAC Name":"4-Chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide","Molecular Formula":"C15H15ClN2O4S","SMILES":"CC1=CC=CC(C)=C1NC(=O)C1=CC(=C(Cl)C=C1O)S(N)(=O)=O","InChI":"InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)","InChIKey":"MTZBBNMLMNBNJL-UHFFFAOYSA-N","Average Mass":354.81,"Monoisotopic Mass":354.04411}
{"CAS":"544-63-8","Substance Name":"Tetradecanoic acid","IUPAC Name":"Tetradecanoic acid","Molecular Formula":"C14H28O2","SMILES":"CCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)","InChIKey":"TUNFSRHWOTWDNC-UHFFFAOYSA-N","Average Mass":228.376,"Monoisotopic Mass":228.20893}
{"CAS":"29039-00-7","Substance Name":"Calcium gluceptate","IUPAC Name":"Calcium di[(2xi)-D-gluco-heptonate]","Molecular Formula":"C14H26CaO16","SMILES":"[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O","InChI":"InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1","InChIKey":"FATUQANACHZLRT-KMRXSBRUSA-L","Average Mass":490.424,"Monoisotopic Mass":490.08468}
{"CAS":"40563-56-2","Substance Name":"Calcium diiodate","IUPAC Name":"Calcium diiodate","Molecular Formula":"CaI2O6","SMILES":"[Ca++].[O-][I](=O)=O.[O-][I](=O)=O","InChI":"InChI=1S/Ca.2HIO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2","InChIKey":"UHWJJLGTKIWIJO-UHFFFAOYSA-L","Average Mass":389.881,"Monoisotopic Mass":389.74102}
{"CAS":"15385-57-6","Substance Name":"Mercury iodide (Hg2I2)","IUPAC Name":"Diiodidodimercury(Hg-Hg)","Molecular Formula":"Hg2I2","SMILES":"I[Hg][Hg]I","InChI":"InChI=1S/2Hg.2HI/h;;2*1H/q2*+1;;/p-2","InChIKey":"NDKKKEPYKOOXLG-UHFFFAOYSA-L","Average Mass":654.99,"Monoisotopic Mass":657.75023}
{"CAS":"32359-34-5","Substance Name":"Medifoxamine [INN:DCF]","IUPAC Name":"N,N-Dimethyl-2,2-diphenoxyethan-1-amine","Molecular Formula":"C16H19NO2","SMILES":"CN(C)CC(OC1=CC=CC=C1)OC1=CC=CC=C1","InChI":"InChI=1S/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3","InChIKey":"QNMGHBMGNRQPNL-UHFFFAOYSA-N","Average Mass":257.333,"Monoisotopic Mass":257.14158}
{"CAS":"111035-65-5","Substance Name":"Annonacin","IUPAC Name":"(5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-{(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl}tridecyl]furan-2(5H)-one","Molecular Formula":"C35H64O7","SMILES":"[H][C@@]1(CC[C@@]([H])(O1)[C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O)[C@H](O)CCCCCCCCCCCC","InChI":"InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1","InChIKey":"XNODZYPOIPVPRF-CGWDHHCXSA-N","Average Mass":596.89,"Monoisotopic Mass":596.4652}
{"CAS":"129-83-9","Substance Name":"Phenampromide","IUPAC Name":"N-Phenyl-N-[1-(piperidin-1-yl)propan-2-yl]propanamide","Molecular Formula":"C17H26N2O","SMILES":"CCC(=O)N(C(C)CN1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1/C17H26N2O/c1-3-17(20)19(16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15H,3,5,8-9,12-14H2,1-2H3","InChIKey":"DHTRHEVNFFZCNU-UHFFFAOYSA-N","Average Mass":274.408,"Monoisotopic Mass":274.20451}
{"CAS":"1303-58-8","Substance Name":"Gold oxide (Au2O3)"}
{"CAS":"467-51-6","Substance Name":"Samandarine","IUPAC Name":"Samandarine","Molecular Formula":"C19H31NO2","SMILES":"[H][C@@]12C[C@H](O)C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H]3NC[C@H](O3)[C@]12C","InChI":"InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1","InChIKey":"HJCSQOSWSRPBOU-XTXNWKRWSA-N","Average Mass":305.462,"Monoisotopic Mass":305.23548}
{"CAS":"33689-81-5","Substance Name":"Actinium(III) bromide","Molecular Formula":"AcBr3","SMILES":"[Br-].[Br-].[Br-].[Ac]","InChI":"InChI=1S/Ac.3BrH/h;3*1H/p-3","InChIKey":"KATYVAFQSWUUQL-UHFFFAOYSA-K","Average Mass":466.714,"Monoisotopic Mass":463.757}
{"CAS":"7365-45-9","Substance Name":"(4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid","IUPAC Name":"2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethane-1-sulfonic acid","Molecular Formula":"C8H18N2O4S","SMILES":"OCCN1CCN(CCS(O)(=O)=O)CC1","InChI":"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)","InChIKey":"JKMHFZQWWAIEOD-UHFFFAOYSA-N","Average Mass":238.3,"Monoisotopic Mass":238.09873}
{"CAS":"9041-38-7","Substance Name":"Teichoic acid"}
{"CAS":"319460-85-0","Substance Name":"Axitinib","IUPAC Name":"N-Methyl-2-({3-[(E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide","Molecular Formula":"C22H18N4OS","SMILES":"CNC(=O)C1=C(SC2=CC=C3C(NN=C3\\C=C\\C3=NC=CC=C3)=C2)C=CC=C1","InChI":"InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+","InChIKey":"RITAVMQDGBJQJZ-FMIVXFBMSA-N","Average Mass":386.47,"Monoisotopic Mass":386.12013}
{"CAS":"2675-35-6","Substance Name":"Sivifene","IUPAC Name":"4,4'-{[2-(2,4-Dinitrophenyl)hydrazinylidene]methylene}diphenol","Molecular Formula":"C19H14N4O6","SMILES":"OC1=CC=C(C=C1)C(=NNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H","InChIKey":"YOQPCWIXYUNEET-UHFFFAOYSA-N","Average Mass":394.343,"Monoisotopic Mass":394.09133}
{"CAS":"630-05-7","Substance Name":"Tritriacontane","IUPAC Name":"Tritriacontane","Molecular Formula":"C33H68","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3","InChIKey":"SUJUOAZFECLBOA-UHFFFAOYSA-N","Average Mass":464.907,"Monoisotopic Mass":464.5321}
{"CAS":"14755-02-3","Substance Name":"trans-m-Coumaric acid","Molecular Formula":"C9H8O3","SMILES":"OC(=O)\\C=C\\C1=CC=CC(O)=C1","InChI":"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","InChIKey":"KKSDGJDHHZEWEP-SNAWJCMRSA-N","Average Mass":164.16,"Monoisotopic Mass":164.04734}
{"CAS":"1179-87-9","Substance Name":"16alpha,17alpha-Dihydroxyprogesteroneacetophenide","IUPAC Name":"(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-6b-Acetyl-4a,6a,8-trimethyl-8-phenyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one","Molecular Formula":"C29H36O4","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(OC(C)(O2)C1=CC=CC=C1)C(C)=O","InChI":"InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1","InChIKey":"AHBKIEXBQNRDNL-BXXPAUNWSA-N","Average Mass":448.603,"Monoisotopic Mass":448.26136}
{"CAS":"2540-56-9","Substance Name":"(9Z,11E)-9,11-Octadecadienoic acid","IUPAC Name":"(9Z,11E)-Octadeca-9,11-dienoic acid","Molecular Formula":"C18H32O2","SMILES":"CCCCCC\\C=C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","InChIKey":"JBYXPOFIGCOSSB-GOJKSUSPSA-N","Average Mass":280.452,"Monoisotopic Mass":280.24023}
{"CAS":"645-88-5","Substance Name":"Aminooxyacetic acid","IUPAC Name":"(Aminooxy)acetic acid","Molecular Formula":"C2H5NO3","SMILES":"NOCC(O)=O","InChI":"InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)","InChIKey":"NQRKYASMKDDGHT-UHFFFAOYSA-N","Average Mass":91.066,"Monoisotopic Mass":91.02694}
{"CAS":"471-15-8","Substance Name":"beta Thujone","IUPAC Name":"(1S,4S,5R)-4-Methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one","Molecular Formula":"C10H16O","SMILES":"CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2","InChI":"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1","InChIKey":"USMNOWBWPHYOEA-XKSSXDPKSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"15687-27-1","Substance Name":"Ibuprofen","IUPAC Name":"2-[4-(2-Methylpropyl)phenyl]propanoic acid","Molecular Formula":"C13H18O2","SMILES":"CC(C)CC1=CC=C(C=C1)C(C)C(O)=O","InChI":"InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)","InChIKey":"HEFNNWSXXWATRW-UHFFFAOYSA-N","Average Mass":206.285,"Monoisotopic Mass":206.13068}
{"CAS":"7440-59-7","Substance Name":"Helium","IUPAC Name":"Helium","Molecular Formula":"He","SMILES":"[He]","InChI":"InChI=1S/He","InChIKey":"SWQJXJOGLNCZEY-UHFFFAOYSA-N","Average Mass":4.0026,"Monoisotopic Mass":4.0026}
{"CAS":"99-82-1","Substance Name":"1-Isopropyl-4-methylcyclohexane","IUPAC Name":"1-Methyl-4-(propan-2-yl)cyclohexane","Molecular Formula":"C10H20","SMILES":"CC(C)C1CCC(C)CC1","InChI":"InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3","InChIKey":"CFJYNSNXFXLKNS-UHFFFAOYSA-N","Average Mass":140.27,"Monoisotopic Mass":140.1565}
{"CAS":"7518-22-1","Substance Name":"Araloside A","Molecular Formula":"C47H74O18","SMILES":"[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1","InChIKey":"KQSFNXMDCOFFGW-GNDIVNLPSA-N","Average Mass":927.091,"Monoisotopic Mass":926.48752}
{"CAS":"952016-47-6","Substance Name":"1,3-Benzodioxolyl-N-ethylpentanamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-ethylpentan-2-amine","Molecular Formula":"C14H21NO2","SMILES":"CCCC(CC1=CC=C2OCOC2=C1)NCC","InChI":"InChI=1S/C14H21NO2/c1-3-5-12(15-4-2)8-11-6-7-13-14(9-11)17-10-16-13/h6-7,9,12,15H,3-5,8,10H2,1-2H3","InChIKey":"YIJZJPAWMJJXQD-UHFFFAOYSA-N","Average Mass":235.327,"Monoisotopic Mass":235.15723}
{"CAS":"13596-35-5","Substance Name":"Rhenium chloride (ReCl5)","IUPAC Name":"Rhenium(5+) pentachloride","Molecular Formula":"Cl5Re","SMILES":"Cl[Re](Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/5ClH.Re/h5*1H;/q;;;;;+5/p-5","InChIKey":"XZQYTGKSBZGQMO-UHFFFAOYSA-I","Average Mass":363.46,"Monoisotopic Mass":361.80001}
{"CAS":"7385-67-3","Substance Name":"5H-Benzo[a]phenoxazin-5-one, 9-(diethylamino)-","IUPAC Name":"9-(Diethylamino)-5H-benzo[a]phenoxazin-5-one","Molecular Formula":"C20H18N2O2","SMILES":"CCN(CC)C1=CC=C2N=C3C(OC2=C1)=CC(=O)C1=CC=CC=C31","InChI":"InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3","InChIKey":"VOFUROIFQGPCGE-UHFFFAOYSA-N","Average Mass":318.376,"Monoisotopic Mass":318.13683}
{"CAS":"366017-09-6","Substance Name":"1-(4-(4-((2-((E)-2-(4-(Trifluoromethyl)phenyl)ethenyl)oxazol-4-yl)methoxy)phenyl)butyl)-1H-1,2,3-triazole","Molecular Formula":"C25H23F3N4O2","SMILES":"FC(F)(F)C1=CC=C(\\C=C\\C2=NC(COC3=CC=C(CCCCN4C=CN=N4)C=C3)=CO2)C=C1","InChI":"InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+","InChIKey":"ZTFBIUXIQYRUNT-MDWZMJQESA-N","Average Mass":468.48,"Monoisotopic Mass":468.17731}
{"CAS":"68916-73-4","Substance Name":"Oils, Camellia"}
{"CAS":"138-55-6","Substance Name":"Picrocrocin","IUPAC Name":"(1R)-4-Formyl-3,5,5-trimethylcyclohex-3-en-1-yl beta-D-glucopyranoside","Molecular Formula":"C16H26O7","SMILES":"CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1","InChIKey":"WMHJCSAICLADIN-WYWSWGBSSA-N","Average Mass":330.377,"Monoisotopic Mass":330.16785}
{"CAS":"83002-04-4","Substance Name":"5-(1,1-Dimethylheptyl)-2-(5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)phenol","IUPAC Name":"2-[5-Hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol","Molecular Formula":"C24H40O3","SMILES":"CCCCCCC(C)(C)C1=CC(O)=C(C=C1)C1CC(O)CCC1CCCO","InChI":"InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3","InChIKey":"YNZFFALZMRAPHQ-UHFFFAOYSA-N","Average Mass":376.581,"Monoisotopic Mass":376.29775}
{"CAS":"382-44-5","Substance Name":"11beta-Hydroxyandrostenedione","IUPAC Name":"11beta-Hydroxyandrost-4-ene-3,17-dione","Molecular Formula":"C19H26O3","SMILES":"[H][C@]12[C@@H](O)C[C@@]3(C)[C@@H](CCC3=O)[C@@H]1CCC1=CC(=O)CC[C@]21C","InChI":"InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1","InChIKey":"WSCUHXPGYUMQEX-KCZNZURUSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"88126-53-8","Substance Name":"(+)-Catechin-5-O-β-D-glucopyranoside","IUPAC Name":"(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside","Molecular Formula":"C21H24O11","SMILES":"OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C[C@H](O)[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16+,17+,18-,19+,20+,21+/m0/s1","InChIKey":"ZESJTWVSXGZYTD-FBEISHDNSA-N","Average Mass":452.412,"Monoisotopic Mass":452.13186}
{"CAS":"83-88-5","Substance Name":"Riboflavin","IUPAC Name":"1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol","Molecular Formula":"C17H20N4O6","SMILES":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)NC(=O)C1=N2","InChI":"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","InChIKey":"AUNGANRZJHBGPY-SCRDCRAPSA-N","Average Mass":376.369,"Monoisotopic Mass":376.13828}
{"CAS":"14998-27-7","Substance Name":"Chlorite","IUPAC Name":"Chlorite","Molecular Formula":"ClO2","SMILES":"[O-][Cl]=O","InChI":"InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1","InChIKey":"QBWCMBCROVPCKQ-UHFFFAOYSA-M","Average Mass":67.45,"Monoisotopic Mass":66.95923}
{"CAS":"1247-42-3","Substance Name":"Meprednisone","IUPAC Name":"17,21-Dihydroxy-16beta-methylpregna-1,4-diene-3,11,20-trione","Molecular Formula":"C22H28O5","SMILES":"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO","InChI":"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1","InChIKey":"PIDANAQULIKBQS-RNUIGHNZSA-N","Average Mass":372.461,"Monoisotopic Mass":372.19367}
{"CAS":"6890-65-9","Substance Name":"5alpha-Pregnane-3α,17alpha-diol-20-one","IUPAC Name":"3alpha,17-Dihydroxy-5alpha-pregnan-20-one","Molecular Formula":"C21H34O3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1","InChIKey":"LKQDFQLSEHWIRK-JRRMKBMNSA-N","Average Mass":334.5,"Monoisotopic Mass":334.25079}
{"CAS":"500-05-0","Substance Name":"2H-Pyran-5-carboxylic acid, 2-oxo-","IUPAC Name":"2-Oxo-2H-pyran-5-carboxylic acid","Molecular Formula":"C6H4O4","SMILES":"OC(=O)C1=COC(=O)C=C1","InChI":"InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)","InChIKey":"ORGPJDKNYMVLFL-UHFFFAOYSA-N","Average Mass":140.094,"Monoisotopic Mass":140.01096}
{"CAS":"73573-87-2","Substance Name":"Formoterol","IUPAC Name":"N-{2-Hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide","Molecular Formula":"C19H24N2O4","SMILES":"COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1","InChI":"InChI=1/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/s2","InChIKey":"BPZSYCZIITTYBL-YJYMSZOUSA-N","Average Mass":344.411,"Monoisotopic Mass":344.17361}
{"CAS":"27885-92-3","Substance Name":"Imidocarb","IUPAC Name":"N,N'-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea","Molecular Formula":"C19H20N6O","SMILES":"O=C(NC1=CC=CC(=C1)C1=NCCN1)NC1=CC=CC(=C1)C1=NCCN1","InChI":"InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)","InChIKey":"SCEVFJUWLLRELN-UHFFFAOYSA-N","Average Mass":348.41,"Monoisotopic Mass":348.16986}
{"CAS":"2552-55-8","Substance Name":"alpha-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acid","IUPAC Name":"Amino(3-hydroxy-1,2-oxazol-5-yl)acetic acid","Molecular Formula":"C5H6N2O4","SMILES":"NC(C(O)=O)C1=CC(O)=NO1","InChI":"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)","InChIKey":"IRJCBFDCFXCWGO-UHFFFAOYSA-N","Average Mass":158.113,"Monoisotopic Mass":158.03276}
{"CAS":"3681-93-4","Substance Name":"Vitexin","IUPAC Name":"(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol","Molecular Formula":"C21H20O10","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1","InChIKey":"SGEWCQFRYRRZDC-VPRICQMDSA-N","Average Mass":432.381,"Monoisotopic Mass":432.10565}
{"CAS":"53154-12-4","Substance Name":"beta-Naloxol","IUPAC Name":"17-(Prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-3,6beta,14-triol","Molecular Formula":"C19H23NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@H](C4)[C@]1(O)CC[C@H]2O","InChI":"InChI=1S/C19H23NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,13-14,17,21-23H,1,5-10H2/t13-,14-,17+,18+,19-/m1/s1","InChIKey":"HMWHERQFMBEHNG-CSJNCLCHSA-N","Average Mass":329.396,"Monoisotopic Mass":329.16271}
{"CAS":"14568-19-5","Substance Name":"Iridium pentafluoride","Molecular Formula":"F5Ir","SMILES":"[F-].[F-].[F-].[F-].[F-].[Ir+5]","InChI":"InChI=1S/5FH.Ir/h5*1H;/q;;;;;+5/p-5","InChIKey":"AVEYGPFFIPYHQT-UHFFFAOYSA-I","Average Mass":287.209,"Monoisotopic Mass":287.95494}
{"CAS":"96-39-9","Substance Name":"1-Methylcyclopentadiene","Molecular Formula":"C6H8","SMILES":"CC1=CC=CC1","InChI":"InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-4H,5H2,1H3","InChIKey":"NFWSQSCIDYBUOU-UHFFFAOYSA-N","Average Mass":80.13,"Monoisotopic Mass":80.0626}
{"CAS":"124-41-4","Substance Name":"Methanol, sodium salt","IUPAC Name":"Sodium methoxide","Molecular Formula":"CH3NaO","SMILES":"[Na+].C[O-]","InChI":"InChI=1S/CH3O.Na/c1-2;/h1H3;/q-1;+1","InChIKey":"WQDUMFSSJAZKTM-UHFFFAOYSA-N","Average Mass":54.024,"Monoisotopic Mass":54.00816}
{"CAS":"181296-84-4","Substance Name":"Omigapil","IUPAC Name":"N-[(Dibenzo[b,f]oxepin-10-yl)methyl]-N-methylprop-2-yn-1-amine","Molecular Formula":"C19H17NO","SMILES":"CN(CC#C)CC1=CC2=CC=CC=C2OC2=CC=CC=C12","InChI":"InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3","InChIKey":"QLMMOGWZCFQAPU-UHFFFAOYSA-N","Average Mass":275.351,"Monoisotopic Mass":275.13101}
{"CAS":"179602-65-4","Substance Name":"Mitratapide","IUPAC Name":"2-[(2R)-Butan-2-yl]-4-{4-[4-(4-{[(2S,4R)-2-(4-chlorophenyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-\none","Molecular Formula":"C36H41ClN8O4S","SMILES":"CC[C@@H](C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CSC3=NN=CN3C)(O2)C2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C36H41ClN8O4S/c1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3/h5-16,24-26,33H,4,17-23H2,1-3H3/t26-,33-,36-/m1/s1","InChIKey":"HQSRVYUCBOCBLY-XOOFNSLWSA-N","Average Mass":717.29,"Monoisotopic Mass":716.266}
{"CAS":"32248-43-4","Substance Name":"Samarium diiodide","Molecular Formula":"ISm","SMILES":"[I--].[Sm++]","InChI":"InChI=1S/I.Sm/q-2;+2","InChIKey":"VVBGRHIBAYKKJV-UHFFFAOYSA-N","Average Mass":277.26,"Monoisotopic Mass":278.82421}
{"CAS":"992-67-6","Substance Name":"Crotonyl-coenzyme A","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} but-2-enethioate (non-preferred name)","Molecular Formula":"C25H40N7O17P3S","SMILES":"CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1","InChIKey":"KFWWCMJSYSSPSK-CITAKDKDSA-N","Average Mass":835.61,"Monoisotopic Mass":835.14143}
{"CAS":"16051-77-7","Substance Name":"Isosorbide 5-mononitrate","IUPAC Name":"1,4:3,6-Dianhydro-5-O-nitro-D-glucitol","Molecular Formula":"C6H9NO6","SMILES":"[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O","InChI":"InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1","InChIKey":"YWXYYJSYQOXTPL-SLPGGIOYSA-N","Average Mass":191.139,"Monoisotopic Mass":191.04299}
{"CAS":"14452-75-6","Substance Name":"Calcium monohydride","Molecular Formula":"CaH","SMILES":"[H-].[Ca+]","InChI":"InChI=1S/Ca.H/q+1;-1","InChIKey":"KXGGTTONKUPIMX-UHFFFAOYSA-N","Average Mass":41.086,"Monoisotopic Mass":40.97042}
{"CAS":"6377-18-0","Substance Name":"Chartreusin","IUPAC Name":"6-Hydroxy-1-methyl-5,12-dioxo-5,12-dihydrobenzo[g][2]benzopyrano[5,4,3-cde][2]benzopyran-10-yl 6-deoxy-2-O-(6-deoxy-3-O-methyl-alpha-D-galactopyranosyl)-beta-D-galactopyranoside","Molecular Formula":"C32H32O14","SMILES":"[H][C@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2OC2=C3C4=C5C(C(=O)OC6=C5C(=C(C)C=C6)C(=O)O4)=C(O)C3=CC=C2)O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O","InChI":"InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1","InChIKey":"PONPPNYZKHNPKZ-RYBWXQSLSA-N","Average Mass":640.594,"Monoisotopic Mass":640.17921}
{"CAS":"75889-62-2","Substance Name":"Fostedil","IUPAC Name":"Diethyl {[4-(1,3-benzothiazol-2-yl)phenyl]methyl}phosphonate","Molecular Formula":"C18H20NO3PS","SMILES":"CCOP(=O)(CC1=CC=C(C=C1)C1=NC2=CC=CC=C2S1)OCC","InChI":"InChI=1S/C18H20NO3PS/c1-3-21-23(20,22-4-2)13-14-9-11-15(12-10-14)18-19-16-7-5-6-8-17(16)24-18/h5-12H,3-4,13H2,1-2H3","InChIKey":"FVYRUSCZCWSFLT-UHFFFAOYSA-N","Average Mass":361.4,"Monoisotopic Mass":361.09015}
{"CAS":"616204-22-9","Substance Name":"Acetyl hexapeptide-3","Molecular Formula":"C35H62N14O11S","SMILES":"CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=C)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O","InChI":"InChI=1S/C35H62N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,44H,1,4-17H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t20-,21-,22-,23-,24-,25-/m0/s1","InChIKey":"AJLNZWYOJAWBCR-OOPVGHQCSA-N","Average Mass":887.03,"Monoisotopic Mass":886.44432}
{"CAS":"88-12-0","Substance Name":"Vinylpyrrolidone","Molecular Formula":"C6H9NO","SMILES":"C=CN1CCCC1=O","InChI":"InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2","InChIKey":"WHNWPMSKXPGLAX-UHFFFAOYSA-N","Average Mass":111.144,"Monoisotopic Mass":111.06841}
{"CAS":"51-98-9","Substance Name":"Norethindrone acetate","IUPAC Name":"3-Oxo-17alpha-19-norpregn-4-en-20-yn-17-yl acetate","Molecular Formula":"C22H28O3","SMILES":"[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1","InChIKey":"IMONTRJLAWHYGT-ZCPXKWAGSA-N","Average Mass":340.463,"Monoisotopic Mass":340.20385}
{"CAS":"55134-13-9","Substance Name":"Narasin","IUPAC Name":"2-{(2R,3S,5S,6R)-6-[(3S,4S,6R)-6-{(5S,7R,9S,10S,12R,15R)-2-[(5R,6S)-5-Ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5~7~.3~5~]pentadec-13-en-9-yl}-3-hydroxy-4\n-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl}butanoic acid","Molecular Formula":"C43H72O11","SMILES":"CC[C@H]([C@@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]4CC[C@](O)(CC)[C@H](C)O4)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C)C(O)=O","InChI":"InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1","InChIKey":"VHKXXVVRRDYCIK-CWCPJSEDSA-N","Average Mass":765.038,"Monoisotopic Mass":764.50746}
{"CAS":"122-34-9","Substance Name":"Simazine","IUPAC Name":"6-Chloro-N~2~,N~4~-diethyl-1,3,5-triazine-2,4-diamine","Molecular Formula":"C7H12ClN5","SMILES":"CCNC1=NC(NCC)=NC(Cl)=N1","InChI":"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)","InChIKey":"ODCWYMIRDDJXKW-UHFFFAOYSA-N","Average Mass":201.66,"Monoisotopic Mass":201.07812}
{"CAS":"13709-52-9","Substance Name":"Hafnium tetrafluoride","IUPAC Name":"Hafnium tetrafluoride","Molecular Formula":"F4Hf","SMILES":"[F-].[F-].[F-].[F-].[Hf+4]","InChI":"InChI=1S/4FH.Hf/h4*1H;/q;;;;+4/p-4","InChIKey":"QHEDSQMUHIMDOL-UHFFFAOYSA-J","Average Mass":254.48,"Monoisotopic Mass":255.94017}
{"CAS":"15180-03-7","Substance Name":"Alcuronium chloride","IUPAC Name":"[1R,3aS,9(9a)Z,10S,11aS,12R,14aS,19aS,20(20a)Z,20bS,21S,22aS,23E,26E]-23,26-Bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethan\nodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dichloride","Molecular Formula":"C44H50Cl2N4O2","SMILES":"[Cl-].[Cl-].[H][C@]12C[C@H]3[C@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)[C@H]1N(\\C=C3/[C@@H]5N(\\C=C2/1)C1=CC=CC=C1[C@@]51CC[N@@+]2(CC=C)C\\C(=C\\CO)[C@]3([H])C[C@@H]12)C1=CC=CC=C41","InChI":"InChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1","InChIKey":"CPYGBGOXCJJJGC-GKLGUMFISA-L","Average Mass":737.81,"Monoisotopic Mass":736.33108}
{"CAS":"9012-00-4","Substance Name":"Protamines"}
{"CAS":"9002-86-2","Substance Name":"Polyvinyl chloride"}
{"CAS":"NOCAS_1015628","Substance Name":"Magnesio-riebeckite"}
{"CAS":"2042201-16-9","Substance Name":"NM-2201","IUPAC Name":"Naphthalen-1-yl 1-(5-fluoropentyl)-1H-indole-3-carboxylate","Molecular Formula":"C24H22FNO2","SMILES":"FCCCCCN1C=C(C(=O)OC2=CC=CC3=C2C=CC=C3)C2=C1C=CC=C2","InChI":"InChI=1S/C24H22FNO2/c25-15-6-1-7-16-26-17-21(20-12-4-5-13-22(20)26)24(27)28-23-14-8-10-18-9-2-3-11-19(18)23/h2-5,8-14,17H,1,6-7,15-16H2","InChIKey":"PRGFSQYZCKCBQO-UHFFFAOYSA-N","Average Mass":375.443,"Monoisotopic Mass":375.16346}
{"CAS":"100-44-7","Substance Name":"Benzyl chloride","IUPAC Name":"(Chloromethyl)benzene","Molecular Formula":"C7H7Cl","SMILES":"ClCC1=CC=CC=C1","InChI":"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","InChIKey":"KCXMKQUNVWSEMD-UHFFFAOYSA-N","Average Mass":126.58,"Monoisotopic Mass":126.02363}
{"CAS":"79-35-6","Substance Name":"Ethene, 1,1-dichloro-2,2-difluoro-","IUPAC Name":"1,1-Dichloro-2,2-difluoroethene","Molecular Formula":"C2Cl2F2","SMILES":"FC(F)=C(Cl)Cl","InChI":"InChI=1S/C2Cl2F2/c3-1(4)2(5)6","InChIKey":"QDGONURINHVBEW-UHFFFAOYSA-N","Average Mass":132.92,"Monoisotopic Mass":131.93451}
{"CAS":"121-57-3","Substance Name":"4-Aminobenzenesulfonic acid","IUPAC Name":"4-Aminobenzene-1-sulfonic acid","Molecular Formula":"C6H7NO3S","SMILES":"NC1=CC=C(C=C1)S(O)(=O)=O","InChI":"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","InChIKey":"HVBSAKJJOYLTQU-UHFFFAOYSA-N","Average Mass":173.19,"Monoisotopic Mass":173.01466}
{"CAS":"4790-08-3","Substance Name":"5,6-Dihydroxy-2-indolylcarboxylic acid","IUPAC Name":"5,6-Dihydroxy-1H-indole-2-carboxylic acid","Molecular Formula":"C9H7NO4","SMILES":"OC(=O)C1=CC2=CC(O)=C(O)C=C2N1","InChI":"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","InChIKey":"YFTGOBNOJKXZJC-UHFFFAOYSA-N","Average Mass":193.158,"Monoisotopic Mass":193.03751}
{"CAS":"29070-92-6","Substance Name":"3-(Acetyloxy)-16-hydroxy-24-methylidenelanost-8-en-21-oic acid","IUPAC Name":"3-(Acetyloxy)-16-hydroxy-24-methylidenelanost-8-en-21-oic acid","Molecular Formula":"C33H52O5","SMILES":"CC(C)C(=C)CCC(C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O","InChI":"InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)","InChIKey":"VDYCLYGKCGVBHN-UHFFFAOYSA-N","Average Mass":528.774,"Monoisotopic Mass":528.38148}
{"CAS":"22248-79-9","Substance Name":"Z-Tetrachlorvinphos","IUPAC Name":"(Z)-2-Chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate","Molecular Formula":"C10H9Cl4O4P","SMILES":"COP(=O)(OC)O\\C(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-","InChIKey":"UBCKGWBNUIFUST-YHYXMXQVSA-N","Average Mass":365.95,"Monoisotopic Mass":363.89926}
{"CAS":"22263-51-0","Substance Name":"Nandrolone cyclotate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl 4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate","Molecular Formula":"C28H38O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)C34CCC(C)(CC3)C=C4)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C28H38O3/c1-26-11-14-28(15-12-26,16-13-26)25(30)31-24-8-7-23-22-5-3-18-17-19(29)4-6-20(18)21(22)9-10-27(23,24)2/h11,14,17,20-24H,3-10,12-13,15-16H2,1-2H3/t20-,21+,22+,23-,24-,26?,27-,28?/m0/s1","InChIKey":"REACBNMPQDINOF-YBBIQVIJSA-N","Average Mass":422.609,"Monoisotopic Mass":422.2821}
{"CAS":"651-55-8","Substance Name":"alpha-Dihydroequilin","IUPAC Name":"Estra-1,3,5(10),7-tetraene-3,17alpha-diol","Molecular Formula":"C18H22O2","SMILES":"[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3","InChI":"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17-,18+/m1/s1","InChIKey":"NLLMJANWPUQQTA-SPUZQDLCSA-N","Average Mass":270.372,"Monoisotopic Mass":270.16198}
{"CAS":"107703-78-6","Substance Name":"MDL 11,939","IUPAC Name":"Phenyl[1-(2-phenylethyl)piperidin-4-yl]methanol","Molecular Formula":"C20H25NO","SMILES":"OC(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2","InChIKey":"AXNGJCOYCMDPQG-UHFFFAOYSA-N","Average Mass":295.426,"Monoisotopic Mass":295.19361}
{"CAS":"4103-20-2","Substance Name":"Lesquerolic acid","Molecular Formula":"C20H38O3","SMILES":"CCCCCC[C@@H](O)C\\C=C/CCCCCCCCCC(O)=O","InChI":"InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)/b14-11-/t19-/m1/s1","InChIKey":"OONXYOAWMIVMCI-KWRJMZDGSA-N","Average Mass":326.521,"Monoisotopic Mass":326.2821}
{"CAS":"82626-48-0","Substance Name":"Zolpidem","IUPAC Name":"N,N-Dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide","Molecular Formula":"C19H21N3O","SMILES":"CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1","InChI":"InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3","InChIKey":"ZAFYATHCZYHLPB-UHFFFAOYSA-N","Average Mass":307.397,"Monoisotopic Mass":307.16846}
{"CAS":"NOCAS_1336306","Substance Name":"(17S)-13-Ethyl-17-hydroxy-17-methyl-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one","Molecular Formula":"C20H26O2","SMILES":"CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C)O","InChI":"InChI=1/C20H26O2/c1-3-20-11-8-16-15-7-5-14(21)12-13(15)4-6-17(16)18(20)9-10-19(20,2)22/h8,11-12,17-18,22H,3-7,9-10H2,1-2H3/t17?,18?,19-,20?/s2","InChIKey":"KTIKZXSPPAGDBN-ZMXIFRPVNA-N","Average Mass":298.426,"Monoisotopic Mass":298.19328}
{"CAS":"81167-16-0","Substance Name":"Imiloxan","IUPAC Name":"2-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]-1-ethyl-1H-imidazole","Molecular Formula":"C14H16N2O2","SMILES":"CCN1C=CN=C1CC1COC2=CC=CC=C2O1","InChI":"InChI=1/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3","InChIKey":"UXABARREKCJULM-UHFFFAOYSA-N","Average Mass":244.294,"Monoisotopic Mass":244.12118}
{"CAS":"15499-91-9","Substance Name":"Dimethylene triurea","IUPAC Name":"N,N'-[Carbonylbis(azanediylmethylene)]diurea","Molecular Formula":"C5H12N6O3","SMILES":"NC(=O)NCNC(=O)NCNC(N)=O","InChI":"InChI=1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14)","InChIKey":"OKNSZPQWMKXIEO-UHFFFAOYSA-N","Average Mass":204.19,"Monoisotopic Mass":204.09709}
{"CAS":"110871-86-8","Substance Name":"Sparfloxacin","IUPAC Name":"5-Amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C19H22F2N4O3","SMILES":"C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C2=C(C(N)=C1F)C(=O)C(=CN2C1CC1)C(O)=O","InChI":"InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+","InChIKey":"DZZWHBIBMUVIIW-DTORHVGOSA-N","Average Mass":392.407,"Monoisotopic Mass":392.166}
{"CAS":"199396-76-4","Substance Name":"Asoprisnil","IUPAC Name":"11beta-{4-[(E)-(Hydroxyimino)methyl]phenyl}-17beta-methoxy-17alpha-(methoxymethyl)estra-4,9-dien-3-one","Molecular Formula":"C28H35NO4","SMILES":"[H][C@@]12CC[C@](COC)(OC)[C@@]1(C)C[C@H](C1=CC=C(\\C=N\\O)C=C1)C1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1","InChIKey":"GJMNAFGEUJBOCE-MEQIQULJSA-N","Average Mass":449.591,"Monoisotopic Mass":449.25661}
{"CAS":"1470-61-7","Substance Name":"Silver(1+) diethylcarbamodithioate","IUPAC Name":"Silver(1+) diethylcarbamodithioate","Molecular Formula":"C5H10AgNS2","SMILES":"[Ag+].CCN(CC)C([S-])=S","InChI":"InChI=1S/C5H11NS2.Ag/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1","InChIKey":"NSVHDIYWJVLAGH-UHFFFAOYSA-M","Average Mass":256.13,"Monoisotopic Mass":254.93056}
{"CAS":"7440-37-1","Substance Name":"Argon","IUPAC Name":"Argon","Molecular Formula":"Ar","SMILES":"[Ar]","InChI":"InChI=1S/Ar","InChIKey":"XKRFYHLGVUSROY-UHFFFAOYSA-N","Average Mass":39.948,"Monoisotopic Mass":39.96238}
{"CAS":"13470-12-7","Substance Name":"Tungsten chloride (WCl2)","IUPAC Name":"Tungsten(2+) dichloride","Molecular Formula":"Cl2W","SMILES":"Cl[W]Cl","InChI":"InChI=1S/2ClH.W/h2*1H;/q;;+2/p-2","InChIKey":"UDJQAOMQLIIJIE-UHFFFAOYSA-L","Average Mass":254.74,"Monoisotopic Mass":253.88864}
{"CAS":"60166-93-0","Substance Name":"Iopamidol","IUPAC Name":"N~1~,N~3~-Bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide","Molecular Formula":"C17H22I3N3O8","SMILES":"C[C@H](O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I","InChI":"InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1","InChIKey":"XQZXYNRDCRIARQ-LURJTMIESA-N","Average Mass":777.089,"Monoisotopic Mass":776.8541}
{"CAS":"512-29-8","Substance Name":"Flavoxanthin","Molecular Formula":"C40H56O3","SMILES":"CC(C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1","InChI":"InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/t33-,34-,35-,36+,40+/m0/s1","InChIKey":"JRHJXXLCNATYLS-YGPREHEXSA-N","Average Mass":584.885,"Monoisotopic Mass":584.42295}
{"CAS":"72-54-8","Substance Name":"p,p'-DDD","IUPAC Name":"1,1'-(2,2-Dichloroethane-1,1-diyl)bis(4-chlorobenzene)","Molecular Formula":"C14H10Cl4","SMILES":"ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H","InChIKey":"AHJKRLASYNVKDZ-UHFFFAOYSA-N","Average Mass":320.03,"Monoisotopic Mass":317.95366}
{"CAS":"3244-41-5","Substance Name":"Potassium tetraphenylborate","IUPAC Name":"Potassium tetraphenylborate(1-)","Molecular Formula":"C24H20BK","SMILES":"[B+3].[K+].C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1","InChI":"InChI=1S/4C6H5.B.K/c4*1-2-4-6-5-3-1;;/h4*1-5H;;/q4*-1;+3;+1","InChIKey":"NAJFRVKWHFTTLK-UHFFFAOYSA-N","Average Mass":358.33,"Monoisotopic Mass":358.12951}
{"CAS":"252351-95-4","Substance Name":"Lucidadiol","Molecular Formula":"C30H48O3","SMILES":"[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\\C=C(/C)CO","InChI":"InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1","InChIKey":"AZPOACUDFJKUHJ-GPEQXWBKSA-N","Average Mass":456.711,"Monoisotopic Mass":456.36034}
{"CAS":"157283-68-6","Substance Name":"Travoprost","IUPAC Name":"Propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoate","Molecular Formula":"C26H35F3O6","SMILES":"CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)COC1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1","InChIKey":"MKPLKVHSHYCHOC-AHTXBMBWSA-N","Average Mass":500.555,"Monoisotopic Mass":500.23857}
{"CAS":"37443-67-7","Substance Name":"2-Decenedioic acid","Molecular Formula":"C10H16O4","SMILES":"OC(=O)CCCCCC\\C=C\\C(O)=O","InChI":"InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h5,7H,1-4,6,8H2,(H,11,12)(H,13,14)/b7-5+","InChIKey":"XUNMWLWTZWWEIE-FNORWQNLSA-N","Average Mass":200.234,"Monoisotopic Mass":200.10486}
{"CAS":"135416-43-2","Substance Name":"Methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","IUPAC Name":"Methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C16H20INO2","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(I)C=C1)N2C","InChI":"InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1","InChIKey":"SIIICDNNMDMWCI-YJNKXOJESA-N","Average Mass":385.245,"Monoisotopic Mass":385.05387}
{"CAS":"79983-71-4","Substance Name":"Hexaconazole","IUPAC Name":"2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol","Molecular Formula":"C14H17Cl2N3O","SMILES":"CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl","InChI":"InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3","InChIKey":"STMIIPIFODONDC-UHFFFAOYSA-N","Average Mass":314.21,"Monoisotopic Mass":313.07487}
{"CAS":"613-45-6","Substance Name":"2,4-Dimethoxybenzaldehyde","IUPAC Name":"2,4-Dimethoxybenzaldehyde","Molecular Formula":"C9H10O3","SMILES":"COC1=CC(OC)=C(C=O)C=C1","InChI":"InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3","InChIKey":"LWRSYTXEQUUTKW-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"12006-15-4","Substance Name":"Cadmium arsenide","Molecular Formula":"As2Cd3","SMILES":"[As-3].[As-3].[Cd++].[Cd++].[Cd++]","InChI":"InChI=1S/2As.3Cd/q2*-3;3*+2","InChIKey":"PYIKGNIRLAMTQG-UHFFFAOYSA-N","Average Mass":487.085,"Monoisotopic Mass":491.55329}
{"CAS":"123-82-0","Substance Name":"2-Aminoheptane","IUPAC Name":"Heptan-2-amine","Molecular Formula":"C7H17N","SMILES":"CCCCCC(C)N","InChI":"InChI=1/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3","InChIKey":"VSRBKQFNFZQRBM-UHFFFAOYSA-N","Average Mass":115.22,"Monoisotopic Mass":115.1361}
{"CAS":"40071-64-5","Substance Name":"Nicandrenone","IUPAC Name":"2,3-Anhydro-4,6,7-trideoxy-6-[(1aS,1bR,5aR,5bS,11bR,11cS)-1b-hydroxy-5a-methyl-5-oxo-1a,1b,2,5,5a,5b,6,7,11b,11c-decahydrochryseno[5,6-b]oxiren-9-yl]-2,3-dimethyl-beta-D-talo-heptopyranose","Molecular Formula":"C28H34O6","SMILES":"[H][C@@]12O[C@]1([H])[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]1([H])CCC3=CC(=CC=C3[C@]21[H])[C@H](C)[C@@]1([H])C[C@]2(C)O[C@]2(C)[C@H](O)O1","InChI":"InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3/t14-,18-,19+,21-,22-,23-,24+,25-,26-,27+,28-/m0/s1","InChIKey":"PWHVEHULNLETOV-MVFMJHTJSA-N","Average Mass":466.574,"Monoisotopic Mass":466.23554}
{"CAS":"511-09-1","Substance Name":"Ergocryptine","IUPAC Name":"12'-Hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman","Molecular Formula":"C32H41N5O5","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C","InChI":"InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1","InChIKey":"YDOTUXAWKBPQJW-NSLWYYNWSA-N","Average Mass":575.71,"Monoisotopic Mass":575.31077}
{"CAS":"3236-82-6","Substance Name":"Niobium(V) ethoxide","IUPAC Name":"Niobium(5+) pentaethoxide","Molecular Formula":"C10H25NbO5","SMILES":"[Nb+5].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-]","InChI":"InChI=1S/5C2H5O.Nb/c5*1-2-3;/h5*2H2,1H3;/q5*-1;+5","InChIKey":"ZTILUDNICMILKJ-UHFFFAOYSA-N","Average Mass":318.211,"Monoisotopic Mass":318.07657}
{"CAS":"157115-85-0","Substance Name":"Noopept","IUPAC Name":"Ethyl 1-(phenylacetyl)-L-prolylglycinate","Molecular Formula":"C17H22N2O4","SMILES":"CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1","InChIKey":"PJNSMUBMSNAEEN-AWEZNQCLSA-N","Average Mass":318.373,"Monoisotopic Mass":318.15796}
{"CAS":"85320-68-9","Substance Name":"5-[1-Hydroxy-2-[[2-(2-methoxyphenoxy)ethyl]amino]ethyl]-2-methylbenzenesulfonamide","IUPAC Name":"5-(1-Hydroxy-2-{[2-(2-methoxyphenoxy)ethyl]amino}ethyl)-2-methylbenzene-1-sulfonamide","Molecular Formula":"C18H24N2O5S","SMILES":"COC1=CC=CC=C1OCCNCC(O)C1=CC=C(C)C(=C1)S(N)(=O)=O","InChI":"InChI=1/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)","InChIKey":"LVEXHFZHOIWIIP-UHFFFAOYSA-N","Average Mass":380.46,"Monoisotopic Mass":380.14059}
{"CAS":"36768-62-4","Substance Name":"2,2,6,6-Tetramethylpiperidin-4-amine","IUPAC Name":"2,2,6,6-Tetramethylpiperidin-4-amine","Molecular Formula":"C9H20N2","SMILES":"CC1(C)CC(N)CC(C)(C)N1","InChI":"InChI=1S/C9H20N2/c1-8(2)5-7(10)6-9(3,4)11-8/h7,11H,5-6,10H2,1-4H3","InChIKey":"FTVFPPFZRRKJIH-UHFFFAOYSA-N","Average Mass":156.273,"Monoisotopic Mass":156.16265}
{"CAS":"1344-95-2","Substance Name":"Calcium silicate"}
{"CAS":"77-41-8","Substance Name":"Methsuximide","IUPAC Name":"1,3-Dimethyl-3-phenylpyrrolidine-2,5-dione","Molecular Formula":"C12H13NO2","SMILES":"CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1","InChI":"InChI=1/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3","InChIKey":"AJXPJJZHWIXJCJ-UHFFFAOYSA-N","Average Mass":203.241,"Monoisotopic Mass":203.09463}
{"CAS":"54386-24-2","Substance Name":"Roentgenium"}
{"CAS":"14836-60-3","Substance Name":"Mercurous nitrate dihydrate","Molecular Formula":"H5HgNO5","SMILES":"O.O.[Hg+].O[N+]([O-])=O","InChI":"InChI=1S/Hg.HNO3.2H2O/c;2-1(3)4;;/h;(H,2,3,4);2*1H2/q+1;;;","InChIKey":"GJKBHHZLGNEESF-UHFFFAOYSA-N","Average Mass":299.63,"Monoisotopic Mass":300.98687}
{"CAS":"565-75-3","Substance Name":"2,3,4-Trimethylpentane","IUPAC Name":"2,3,4-Trimethylpentane","Molecular Formula":"C8H18","SMILES":"CC(C)C(C)C(C)C","InChI":"InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3","InChIKey":"RLPGDEORIPLBNF-UHFFFAOYSA-N","Average Mass":114.232,"Monoisotopic Mass":114.14085}
{"CAS":"93-02-7","Substance Name":"2,5-Dimethoxybenzaldehyde","IUPAC Name":"2,5-Dimethoxybenzaldehyde","Molecular Formula":"C9H10O3","SMILES":"COC1=CC=C(OC)C(C=O)=C1","InChI":"InChI=1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3","InChIKey":"AFUKNJHPZAVHGQ-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"88660-47-3","Substance Name":"9,10alpha-Dihydro-13'-epi-beta-ergocryptine","Molecular Formula":"C32H43N5O5","SMILES":"[H][C@@]12CCCN1C(=O)[C@]([H])([C@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C","InChI":"InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18-,20-,22-,24-,25+,27+,31-,32+/m1/s1","InChIKey":"SBFXHXZNBNFPHV-PXXBSISHSA-N","Average Mass":577.726,"Monoisotopic Mass":577.32642}
{"CAS":"103300-74-9","Substance Name":"Taltirelin","IUPAC Name":"N-[(4S)-1-Methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]-L-histidyl-L-prolinamide","Molecular Formula":"C17H23N7O5","SMILES":"CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(N)=O","InChI":"InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1","InChIKey":"LQZAIAZUDWIVPM-SRVKXCTJSA-N","Average Mass":405.415,"Monoisotopic Mass":405.17607}
{"CAS":"154-23-4","Substance Name":"Cianidanol","IUPAC Name":"(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol","Molecular Formula":"C15H14O6","SMILES":"O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1","InChIKey":"PFTAWBLQPZVEMU-DZGCQCFKSA-N","Average Mass":290.271,"Monoisotopic Mass":290.07904}
{"CAS":"56030-54-7","Substance Name":"Sufentanil","IUPAC Name":"N-{4-(Methoxymethyl)-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}-N-phenylpropanamide","Molecular Formula":"C22H30N2O2S","SMILES":"CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1","InChI":"InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3","InChIKey":"GGCSSNBKKAUURC-UHFFFAOYSA-N","Average Mass":386.55,"Monoisotopic Mass":386.2028}
{"CAS":"23583-48-4","Substance Name":"8-Bromo-cAMP","IUPAC Name":"(4aS,6R,7R,7aR)-6-(6-Amino-8-bromo-9H-purin-9-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one","Molecular Formula":"C10H11BrN5O6P","SMILES":"[H][C@]12COP(O)(=O)O[C@]1([H])[C@@H](O)[C@@H](O2)N1C(Br)=NC2=C1N=CN=C2N","InChI":"InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5+,6-,9+/m0/s1","InChIKey":"DVKQVRZMKBDMDH-FULWYAMNSA-N","Average Mass":408.105,"Monoisotopic Mass":406.96303}
{"CAS":"7439-95-4","Substance Name":"Magnesium","IUPAC Name":"Magnesium","Molecular Formula":"Mg","SMILES":"[Mg]","InChI":"InChI=1S/Mg","InChIKey":"FYYHWMGAXLPEAU-UHFFFAOYSA-N","Average Mass":24.305,"Monoisotopic Mass":23.98504}
{"CAS":"29101-95-9","Substance Name":"2-(1,2-Dihydroxy-3-methyl-5-oxocyclohexyl)-3,11-dihydroxy-11-(hydroxymethyl)-9-methyl-1-oxa-5-azaspiro[5.5]undeca-2,4-dien-7-one","IUPAC Name":"2-(1,2-Dihydroxy-3-methyl-5-oxocyclohexyl)-3,11-dihydroxy-11-(hydroxymethyl)-9-methyl-1-oxa-5-azaspiro[5.5]undeca-2,4-dien-7-one","Molecular Formula":"C18H25NO8","SMILES":"CC1CC(=O)C2(OC(=C(O)C=N2)C2(O)CC(=O)CC(C)C2O)C(O)(CO)C1","InChI":"InChI=1S/C18H25NO8/c1-9-3-13(23)18(16(25,5-9)8-20)19-7-12(22)15(27-18)17(26)6-11(21)4-10(2)14(17)24/h7,9-10,14,20,22,24-26H,3-6,8H2,1-2H3","InChIKey":"RIYYKCVJWUOAQK-UHFFFAOYSA-N","Average Mass":383.397,"Monoisotopic Mass":383.15802}
{"CAS":"501700-07-8","Substance Name":"3C-DFE","Molecular Formula":"C13H19F2NO3","SMILES":"COC1=CC(CC(C)N)=CC(OC)=C1OCC(F)F","InChI":"InChI=1/C13H19F2NO3/c1-8(16)4-9-5-10(17-2)13(11(6-9)18-3)19-7-12(14)15/h5-6,8,12H,4,7,16H2,1-3H3","InChIKey":"TYXHBMNQOVLYRX-UHFFFAOYNA-N","Average Mass":275.296,"Monoisotopic Mass":275.1333}
{"CAS":"218-01-9","Substance Name":"Chrysene","IUPAC Name":"Chrysene","Molecular Formula":"C18H12","SMILES":"C1=CC=C2C(C=CC3=C2C=CC2=CC=CC=C32)=C1","InChI":"InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H","InChIKey":"WDECIBYCCFPHNR-UHFFFAOYSA-N","Average Mass":228.294,"Monoisotopic Mass":228.0939}
{"CAS":"522-00-9","Substance Name":"Ethopropazine","IUPAC Name":"N,N-Diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine","Molecular Formula":"C19H24N2S","SMILES":"CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3","InChIKey":"CDOZDBSBBXSXLB-UHFFFAOYSA-N","Average Mass":312.48,"Monoisotopic Mass":312.16602}
{"CAS":"NOCAS_1045455","Substance Name":"Luteusin A","Molecular Formula":"C19H23ClO4","SMILES":"CC[C@H](C)\\C=C(/C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)C2=CO1","InChI":"InChI=1S/C19H23ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,17,21,23H,5H2,1-4H3/b7-6+,12-8+/t11-,17+,19-/m0/s1","InChIKey":"ZFOBGKZKFOAYTR-CZYMVTAPSA-N","Average Mass":350.84,"Monoisotopic Mass":350.12849}
{"CAS":"273-13-2","Substance Name":"2,1,3-Benzothiadiazole","IUPAC Name":"2,1,3-Benzothiadiazole","Molecular Formula":"C6H4N2S","SMILES":"S1N=C2C=CC=CC2=N1","InChI":"InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H","InChIKey":"PDQRQJVPEFGVRK-UHFFFAOYSA-N","Average Mass":136.17,"Monoisotopic Mass":136.00952}
{"CAS":"18786-24-8","Substance Name":"(+)-Serpentine","IUPAC Name":"16-(Methoxycarbonyl)-19alpha-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium","Molecular Formula":"C21H21N2O3","SMILES":"[H][C@]12C[N+]3=C(C[C@]1([H])C(=CO[C@H]2C)C(=O)OC)C1=C(C=C3)C2=CC=CC=C2N1","InChI":"InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1","InChIKey":"WYTGDNHDOZPMIW-VBNZEHGJSA-O","Average Mass":349.409,"Monoisotopic Mass":349.15467}
{"CAS":"17711-16-9","Substance Name":"22-Hydroxycholesterol","IUPAC Name":"Cholest-5-ene-3beta,22-diol","Molecular Formula":"C27H46O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)C(O)CCC(C)C","InChI":"InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25?,26-,27+/m0/s1","InChIKey":"RZPAXNJLEKLXNO-UKNNTIGFSA-N","Average Mass":402.663,"Monoisotopic Mass":402.34978}
{"CAS":"556811-82-6","Substance Name":"2-Methoxyethyl 21-methoxyibogamine-18-carboxylate","Molecular Formula":"C24H32N2O4","SMILES":"[H][C@]12C[C@H](CCOC)[C@]3([H])N(C1)CCC1=C(NC4=CC=CC=C14)[C@@]3(C2)C(=O)OCCOC","InChI":"InChI=1S/C24H32N2O4/c1-28-10-8-17-13-16-14-24(23(27)30-12-11-29-2)21-19(7-9-26(15-16)22(17)24)18-5-3-4-6-20(18)25-21/h3-6,16-17,22,25H,7-15H2,1-2H3/t16-,17+,22+,24-/m1/s1","InChIKey":"OLFXZBDPKBSIPG-JIQZGXBJSA-N","Average Mass":412.53,"Monoisotopic Mass":412.23621}
{"CAS":"7782-50-5","Substance Name":"Chlorine","IUPAC Name":"Chlorine","Molecular Formula":"Cl2","SMILES":"ClCl","InChI":"InChI=1S/Cl2/c1-2","InChIKey":"KZBUYRJDOAKODT-UHFFFAOYSA-N","Average Mass":70.9,"Monoisotopic Mass":69.9377}
{"CAS":"16749-13-6","Substance Name":"phosphonium","IUPAC Name":"Phosphanium","Molecular Formula":"H4P","SMILES":"[PH4+]","InChI":"InChI=1S/H3P/h1H3/p+1","InChIKey":"XYFCBTPGUUZFHI-UHFFFAOYSA-O","Average Mass":35.005,"Monoisotopic Mass":35.00451}
{"CAS":"71628-96-1","Substance Name":"7(R)-O-Methylnogarol","Molecular Formula":"C28H31NO10","SMILES":"CO[C@@H]1C[C@](C)(O)CC2=C1C(O)=C1C(=O)C3=C(C(=O)C1=C2)C1=C(C=C3O)[C@@]2(C)O[C@@H](O1)[C@@H](O)[C@@H]([C@H]2O)N(C)C","InChI":"InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1","InChIKey":"LWYJUZBXGAFFLP-OCNCTQISSA-N","Average Mass":541.553,"Monoisotopic Mass":541.1948}
{"CAS":"504-44-9","Substance Name":"Crocetane","IUPAC Name":"2,6,11,15-Tetramethylhexadecane","Molecular Formula":"C20H42","SMILES":"CC(C)CCCC(C)CCCCC(C)CCCC(C)C","InChI":"InChI=1/C20H42/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h17-20H,7-16H2,1-6H3","InChIKey":"KKFZXXATNGJPJS-UHFFFAOYSA-N","Average Mass":282.556,"Monoisotopic Mass":282.32865}
{"CAS":"10043-92-2","Substance Name":"Radon","IUPAC Name":"Radon","Molecular Formula":"Rn","SMILES":"[Rn]","InChI":"InChI=1S/Rn","InChIKey":"SYUHGPGVQRZVTB-UHFFFAOYSA-N","Average Mass":222,"Monoisotopic Mass":222}
{"CAS":"11127-17-6","Substance Name":"Tricarbon monoxide","Molecular Formula":"C3O","InChI":"InChI=1/C3O/c1-2-3-4","InChIKey":"ZCNKODXATWVMAO-UHFFFAOYNA-N","Average Mass":52.032,"Monoisotopic Mass":51.99491}
{"CAS":"638-53-9","Substance Name":"Tridecanoic acid","IUPAC Name":"Tridecanoic acid","Molecular Formula":"C13H26O2","SMILES":"CCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)","InChIKey":"SZHOJFHSIKHZHA-UHFFFAOYSA-N","Average Mass":214.349,"Monoisotopic Mass":214.19328}
{"CAS":"445-30-7","Substance Name":"Homarine","IUPAC Name":"1-Methylpyridin-1-ium-2-carboxylate","Molecular Formula":"C7H7NO2","SMILES":"C[N+]1=CC=CC=C1C([O-])=O","InChI":"InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3","InChIKey":"BRTLKRNVNFIOPJ-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"71794-60-0","Substance Name":"11beta-Chloromethylestradiol","IUPAC Name":"11beta-(Chloromethyl)estra-1(10),2,4-triene-3,17beta-diol","Molecular Formula":"C19H25ClO2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)C[C@]([H])(CCl)[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H25ClO2/c1-19-9-12(10-20)18-14-5-3-13(21)8-11(14)2-4-15(18)16(19)6-7-17(19)22/h3,5,8,12,15-18,21-22H,2,4,6-7,9-10H2,1H3/t12-,15+,16+,17+,18-,19+/m1/s1","InChIKey":"CADGCTOWBAPSFQ-OQFXVXKWSA-N","Average Mass":320.86,"Monoisotopic Mass":320.15431}
{"CAS":"27511-99-5","Substance Name":"Eterobarb","IUPAC Name":"5-Ethyl-1,3-bis(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C16H20N2O5","SMILES":"CCC1(C(=O)N(COC)C(=O)N(COC)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C16H20N2O5/c1-4-16(12-8-6-5-7-9-12)13(19)17(10-22-2)15(21)18(11-23-3)14(16)20/h5-9H,4,10-11H2,1-3H3","InChIKey":"DACOQFZGGLCXMA-UHFFFAOYSA-N","Average Mass":320.345,"Monoisotopic Mass":320.13722}
{"CAS":"74512-12-2","Substance Name":"Omoconazole","IUPAC Name":"1-[(1Z)-1-[2-(4-Chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]-1H-imidazole","Molecular Formula":"C20H17Cl3N2O2","SMILES":"C\\C(N1C=CN=C1)=C(\\OCCOC1=CC=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3/b20-14-","InChIKey":"JMFOSJNGKJCTMJ-ZHZULCJRSA-N","Average Mass":423.72,"Monoisotopic Mass":422.03556}
{"CAS":"25975-59-1","Substance Name":"19-Nor-5-androstenediol","IUPAC Name":"Estr-5-ene-3beta,17beta-diol","Molecular Formula":"C18H28O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]","InChI":"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1","InChIKey":"VVUQRXPUVKXAIO-XFUVECHXSA-N","Average Mass":276.42,"Monoisotopic Mass":276.20893}
{"CAS":"59985-21-6","Substance Name":"Diquafosol","Molecular Formula":"C18H26N4O23P4","SMILES":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1","InChIKey":"NMLMACJWHPHKGR-NCOIDOBVSA-N","Average Mass":790.306,"Monoisotopic Mass":789.99383}
{"CAS":"845614-11-1","Substance Name":"Bitopertin","IUPAC Name":"{4-[3-Fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}[5-(methanesulfonyl)-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl]methanone","Molecular Formula":"C21H20F7N3O4S","SMILES":"C[C@H](OC1=C(C=C(C=C1)S(C)(=O)=O)C(=O)N1CCN(CC1)C1=C(F)C=C(C=N1)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1","InChIKey":"YUUGYIUSCYNSQR-LBPRGKRZSA-N","Average Mass":543.46,"Monoisotopic Mass":543.10627}
{"CAS":"68038-62-0","Substance Name":"Bacillus cereus"}
{"CAS":"NOCAS_1027468","Substance Name":"(6aR,10aR)-3-(1-Hexylcyclopropyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol","Molecular Formula":"C25H36O2","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C1(CCCCCC)CC1","InChI":"InChI=1S/C25H36O2/c1-5-6-7-8-11-25(12-13-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1","InChIKey":"UVQIBKXDOZWHFU-WOJBJXKFSA-N","Average Mass":368.561,"Monoisotopic Mass":368.27153}
{"CAS":"504-33-6","Substance Name":"2-Amino-4-sulfobutanoic acid","IUPAC Name":"2-Amino-4-sulfobutanoic acid","Molecular Formula":"C4H9NO5S","SMILES":"NC(CCS(O)(=O)=O)C(O)=O","InChI":"InChI=1/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)","InChIKey":"VBOQYPQEPHKASR-UHFFFAOYSA-N","Average Mass":183.18,"Monoisotopic Mass":183.02014}
{"CAS":"571190-30-2","Substance Name":"Palbociclib","IUPAC Name":"6-Acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one","Molecular Formula":"C24H29N7O2","SMILES":"CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O","InChI":"InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)","InChIKey":"AHJRHEGDXFFMBM-UHFFFAOYSA-N","Average Mass":447.543,"Monoisotopic Mass":447.23827}
{"CAS":"12002-43-6","Substance Name":"Gilsonite"}
{"CAS":"7456-24-8","Substance Name":"Fonazine","IUPAC Name":"10-[2-(Dimethylamino)propyl]-N,N-dimethyl-10H-phenothiazine-2-sulfonamide","Molecular Formula":"C19H25N3O2S2","SMILES":"CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(=O)(=O)N(C)C)N(C)C","InChI":"InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3","InChIKey":"VWNWVCJGUMZDIU-UHFFFAOYSA-N","Average Mass":391.55,"Monoisotopic Mass":391.13882}
{"CAS":"4439-25-2","Substance Name":"Metabutethamine","IUPAC Name":"2-[(2-Methylpropyl)amino]ethyl 3-aminobenzoate","Molecular Formula":"C13H20N2O2","SMILES":"CC(C)CNCCOC(=O)C1=CC(N)=CC=C1","InChI":"InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3","InChIKey":"BXMFKNRZTLNAFY-UHFFFAOYSA-N","Average Mass":236.315,"Monoisotopic Mass":236.15248}
{"CAS":"12002-99-2","Substance Name":"Silver telluride","Molecular Formula":"Ag2Te","SMILES":"[Ag][Te][Ag]","InChI":"InChI=1S/2Ag.Te","InChIKey":"YRXWPCFZBSHSAU-UHFFFAOYSA-N","Average Mass":343.34,"Monoisotopic Mass":343.7164}
{"CAS":"300-38-9","Substance Name":"3,5-Dibromo-L-tyrosine","IUPAC Name":"3,5-Dibromo-L-tyrosine","Molecular Formula":"C9H9Br2NO3","SMILES":"N[C@@H](CC1=CC(Br)=C(O)C(Br)=C1)C(O)=O","InChI":"InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","InChIKey":"COESHZUDRKCEPA-ZETCQYMHSA-N","Average Mass":338.983,"Monoisotopic Mass":336.89492}
{"CAS":"2407-94-5","Substance Name":"1,1'-Dihydroxydicyclohexyl peroxide","IUPAC Name":"1,1'-Peroxydi(cyclohexan-1-ol)","Molecular Formula":"C12H22O4","SMILES":"OC1(CCCCC1)OOC1(O)CCCCC1","InChI":"InChI=1S/C12H22O4/c13-11(7-3-1-4-8-11)15-16-12(14)9-5-2-6-10-12/h13-14H,1-10H2","InChIKey":"ZPOUDMYDJJMHOO-UHFFFAOYSA-N","Average Mass":230.304,"Monoisotopic Mass":230.15181}
{"CAS":"921-53-9","Substance Name":"Potassium tartrate","IUPAC Name":"Dipotassium (2R,3R)-2,3-dihydroxybutanedioate","Molecular Formula":"C4H4K2O6","SMILES":"[K+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O6.2K/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1","InChIKey":"AVTYONGGKAJVTE-OLXYHTOASA-L","Average Mass":226.267,"Monoisotopic Mass":225.9282}
{"CAS":"1020251-53-9","Substance Name":"Benzamidenafil","Molecular Formula":"C19H23N3O6","SMILES":"COC1=C(OC)C=C(CNC(=O)C2=C(NC(C)CO)C=CC(=C2)[N+]([O-])=O)C=C1","InChI":"InChI=1/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)","InChIKey":"ZISFCTXLAXIEMV-UHFFFAOYSA-N","Average Mass":389.408,"Monoisotopic Mass":389.15868}
{"CAS":"34444-01-4","Substance Name":"Cefamandole","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C18H18N6O5S2","SMILES":"[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1","InChIKey":"OLVCFLKTBJRLHI-AXAPSJFSSA-N","Average Mass":462.5,"Monoisotopic Mass":462.07801}
{"CAS":"55694-98-9","Substance Name":"3-(1-Oxa-4-azaspiro[4.6]undecan-2-yl)phenol","IUPAC Name":"3-(1-Oxa-4-azaspiro[4.6]undecan-2-yl)phenol","Molecular Formula":"C15H21NO2","SMILES":"OC1=CC=CC(=C1)C1CNC2(CCCCCC2)O1","InChI":"InChI=1S/C15H21NO2/c17-13-7-5-6-12(10-13)14-11-16-15(18-14)8-3-1-2-4-9-15/h5-7,10,14,16-17H,1-4,8-9,11H2","InChIKey":"AJNAKEPPGKJNKU-UHFFFAOYSA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"934-34-9","Substance Name":"Benzothiazolone","IUPAC Name":"1,3-Benzothiazol-2-ol","Molecular Formula":"C7H5NOS","SMILES":"OC1=NC2=CC=CC=C2S1","InChI":"InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)","InChIKey":"YEDUAINPPJYDJZ-UHFFFAOYSA-N","Average Mass":151.18,"Monoisotopic Mass":151.00919}
{"CAS":"1400742-50-8","Substance Name":"CUMYL-THPINACA","Molecular Formula":"C23H27N3O2","SMILES":"CC(C)(NC(=O)C1=NN(CC2CCOCC2)C2=C1C=CC=C2)C1=CC=CC=C1","InChI":"InChI=1S/C23H27N3O2/c1-23(2,18-8-4-3-5-9-18)24-22(27)21-19-10-6-7-11-20(19)26(25-21)16-17-12-14-28-15-13-17/h3-11,17H,12-16H2,1-2H3,(H,24,27)","InChIKey":"HINCNLQQLQFMRD-UHFFFAOYSA-N","Average Mass":377.488,"Monoisotopic Mass":377.21033}
{"CAS":"771-62-0","Substance Name":"Benzenethiol, pentafluoro-","IUPAC Name":"2,3,4,5,6-Pentafluorobenzene-1-thiol","Molecular Formula":"C6HF5S","SMILES":"FC1=C(F)C(F)=C(S)C(F)=C1F","InChI":"InChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","InChIKey":"UVAMFBJPMUMURT-UHFFFAOYSA-N","Average Mass":200.13,"Monoisotopic Mass":199.97191}
{"CAS":"597-64-8","Substance Name":"Tetraethyl tin","IUPAC Name":"Tetraethylstannane","Molecular Formula":"C8H20Sn","SMILES":"CC[Sn](CC)(CC)CC","InChI":"InChI=1S/4C2H5.Sn/c4*1-2;/h4*1H2,2H3;","InChIKey":"RWWNQEOPUOCKGR-UHFFFAOYSA-N","Average Mass":234.958,"Monoisotopic Mass":236.0587}
{"CAS":"1949-45-7","Substance Name":"Metrizoic acid","IUPAC Name":"3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid","Molecular Formula":"C12H11I3N2O4","SMILES":"CN(C(C)=O)C1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I","InChI":"InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)","InChIKey":"GGGDNPWHMNJRFN-UHFFFAOYSA-N","Average Mass":627.943,"Monoisotopic Mass":627.78529}
{"CAS":"6915-57-7","Substance Name":"Bibrocathol","Molecular Formula":"C6HBiBr4O3","SMILES":"O[Bi]1OC2=C(Br)C(Br)=C(Br)C(Br)=C2O1","InChI":"InChI=1S/C6H2Br4O2.Bi.H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h11-12H;;1H2/q;+3;/p-3","InChIKey":"VTAVFIZOZUAKKE-UHFFFAOYSA-K","Average Mass":649.667,"Monoisotopic Mass":645.64632}
{"CAS":"529-44-2","Substance Name":"3,3',4,4',5',7-Hexahydro-2-phenyl-4H-chromen-4-one","IUPAC Name":"3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O8","SMILES":"OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H","InChIKey":"IKMDFBPHZNJCSN-UHFFFAOYSA-N","Average Mass":318.237,"Monoisotopic Mass":318.03757}
{"CAS":"13712-80-6","Substance Name":"1-(7-Methyl-1H-indol-3-yl)butan-2-amine","IUPAC Name":"1-(7-Methyl-1H-indol-3-yl)butan-2-amine","Molecular Formula":"C13H18N2","SMILES":"CCC(N)CC1=CNC2=C(C)C=CC=C12","InChI":"InChI=1/C13H18N2/c1-3-11(14)7-10-8-15-13-9(2)5-4-6-12(10)13/h4-6,8,11,15H,3,7,14H2,1-2H3","InChIKey":"NBLFITFQOPGXLS-UHFFFAOYSA-N","Average Mass":202.301,"Monoisotopic Mass":202.147}
{"CAS":"93513-59-8","Substance Name":"Mycotoxin 81","IUPAC Name":"1,5-Dihydroxy-3-methyl-8-[(2,6,7,7a-tetrahydro-4H-furo[3,2-c]pyran-4-yl)oxy]anthracene-9,10-dione","Molecular Formula":"C22H18O7","SMILES":"CC1=CC2=C(C(O)=C1)C(=O)C1=C(OC3OCCC4OCC=C34)C=CC(O)=C1C2=O","InChI":"InChI=1/C22H18O7/c1-10-8-12-17(14(24)9-10)21(26)19-16(3-2-13(23)18(19)20(12)25)29-22-11-4-6-27-15(11)5-7-28-22/h2-4,8-9,15,22-24H,5-7H2,1H3","InChIKey":"TUSQXSZBOGDCBU-UHFFFAOYSA-N","Average Mass":394.379,"Monoisotopic Mass":394.10525}
{"CAS":"591-22-0","Substance Name":"3,5-Dimethylpyridine","IUPAC Name":"3,5-Dimethylpyridine","Molecular Formula":"C7H9N","SMILES":"CC1=CC(C)=CN=C1","InChI":"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","InChIKey":"HWWYDZCSSYKIAD-UHFFFAOYSA-N","Average Mass":107.156,"Monoisotopic Mass":107.0735}
{"CAS":"186829-19-6","Substance Name":"2-chloro-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carboxamide","IUPAC Name":"2-Chloro-3-(pyridin-3-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide","Molecular Formula":"C14H14ClN3O","SMILES":"NC(=O)C1=C2CCCCN2C(=C1Cl)C1=CN=CC=C1","InChI":"InChI=1S/C14H14ClN3O/c15-12-11(14(16)19)10-5-1-2-7-18(10)13(12)9-4-3-6-17-8-9/h3-4,6,8H,1-2,5,7H2,(H2,16,19)","InChIKey":"KNGXENHWYNLKBU-UHFFFAOYSA-N","Average Mass":275.74,"Monoisotopic Mass":275.08254}
{"CAS":"99-86-5","Substance Name":"alpha-Terpinene","IUPAC Name":"1-Methyl-4-(propan-2-yl)cyclohexa-1,3-diene","Molecular Formula":"C10H16","SMILES":"CC(C)C1=CC=C(C)CC1","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3","InChIKey":"YHQGMYUVUMAZJR-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"61135-33-9","Substance Name":"5-Ethynyl-2′-deoxyuridine","IUPAC Name":"1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-ethynyl-4-hydroxypyrimidin-2(1H)-one","Molecular Formula":"C11H12N2O5","SMILES":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C#C)C(O)=NC1=O","InChI":"InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1","InChIKey":"CDEURGJCGCHYFH-DJLDLDEBSA-N","Average Mass":252.226,"Monoisotopic Mass":252.07462}
{"CAS":"NOCAS_1030353","Substance Name":"2,3-(S)-Hexahydroxydiphenoyl-D-glucose","Molecular Formula":"C20H18O14","SMILES":"OC[C@H]1O[C@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1O","InChI":"InChI=1/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2/t8-,13-,16+,17-,20+/s2","InChIKey":"GEAGRKQCZVLNAU-UMPKTOAHNA-N","Average Mass":482.35,"Monoisotopic Mass":482.06966}
{"CAS":"3538-57-6","Substance Name":"Haloprogesterone","IUPAC Name":"17-Bromo-6alpha-fluoropregn-4-ene-3,20-dione","Molecular Formula":"C21H28BrFO2","SMILES":"CC(=O)[C@@]1(Br)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H28BrFO2/c1-12(24)21(22)9-6-16-14-11-18(23)17-10-13(25)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1","InChIKey":"GCCIFDUTISMRTG-SCUQKFFVSA-N","Average Mass":411.355,"Monoisotopic Mass":410.12567}
{"CAS":"20548-62-3","Substance Name":"Bis(7-methyloctyl) phthalate","IUPAC Name":"Bis(7-methyloctyl) benzene-1,2-dicarboxylate","Molecular Formula":"C26H42O4","SMILES":"CC(C)CCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCC(C)C","InChI":"InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3","InChIKey":"HBGGXOJOCNVPFY-UHFFFAOYSA-N","Average Mass":418.618,"Monoisotopic Mass":418.30831}
{"CAS":"480-44-4","Substance Name":"Acacetin","IUPAC Name":"5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","InChIKey":"DANYIYRPLHHOCZ-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"13536-79-3","Substance Name":"Lanthanum bromide (LaBr3)","IUPAC Name":"Lanthanum tribromide","Molecular Formula":"Br3La","SMILES":"Br[La](Br)Br","InChI":"InChI=1S/3BrH.La/h3*1H;/q;;;+3/p-3","InChIKey":"XKUYOJZZLGFZTC-UHFFFAOYSA-K","Average Mass":378.617,"Monoisotopic Mass":375.66137}
{"CAS":"55483-00-6","Substance Name":"Pungenin","IUPAC Name":"5-Acetyl-2-hydroxyphenyl beta-D-glucopyranoside","Molecular Formula":"C14H18O8","SMILES":"CC(=O)C1=CC=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1","InChI":"InChI=1S/C14H18O8/c1-6(16)7-2-3-8(17)9(4-7)21-14-13(20)12(19)11(18)10(5-15)22-14/h2-4,10-15,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1","InChIKey":"AOXMCWFZPZRDPE-RKQHYHRCSA-N","Average Mass":314.29,"Monoisotopic Mass":314.10017}
{"CAS":"14545-72-3","Substance Name":"Nitryl hypochlorite ((NO2)(ClO))","IUPAC Name":"(Chlorooxy)(dioxo)-lambda~5~-azane","Molecular Formula":"ClNO3","SMILES":"[O-][N+](=O)OCl","InChI":"InChI=1S/ClNO3/c1-5-2(3)4","InChIKey":"XYLGPCWDPLOBGP-UHFFFAOYSA-N","Average Mass":97.45,"Monoisotopic Mass":96.95667}
{"CAS":"3301-94-8","Substance Name":"2H-Pyran-2-one, 6-butyltetrahydro-","IUPAC Name":"6-Butyloxan-2-one","Molecular Formula":"C9H16O2","SMILES":"CCCCC1CCCC(=O)O1","InChI":"InChI=1/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3","InChIKey":"PXRBWNLUQYZAAX-UHFFFAOYSA-N","Average Mass":156.225,"Monoisotopic Mass":156.11503}
{"CAS":"NOCAS_1027135","Substance Name":"N-(4-Hydroxyphenyl)acetamide - (5alpha)-3-methoxy-17-methyl-4,5-epoxymorphinan-6-one","Molecular Formula":"C26H30N2O5","SMILES":"CC(=O)NC1=CC=C(O)C=C1.[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O","InChI":"InChI=1S/C18H21NO3.C8H9NO2/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-6(10)9-7-2-4-8(11)5-3-7/h3,6,11-12,17H,4-5,7-9H2,1-2H3;2-5,11H,1H3,(H,9,10)/t11-,12+,17-,18-;/m0./s1","InChIKey":"DQGPYIDMOHQZSY-RNWHKREASA-N","Average Mass":450.535,"Monoisotopic Mass":450.21547}
{"CAS":"87-17-2","Substance Name":"Salicylanilide","IUPAC Name":"2-Hydroxy-N-phenylbenzamide","Molecular Formula":"C13H11NO2","SMILES":"OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1","InChI":"InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)","InChIKey":"WKEDVNSFRWHDNR-UHFFFAOYSA-N","Average Mass":213.236,"Monoisotopic Mass":213.07898}
{"CAS":"9008-30-4","Substance Name":"Lysophosphatidylcholine"}
{"CAS":"128-58-5","Substance Name":"C.I. Vat Green 1","IUPAC Name":"16,17-Dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione","Molecular Formula":"C36H20O4","SMILES":"COC1=C2C3=C(OC)C=C4C5=C(C=CC=C5)C(=O)C5=C4C3=C(C=C5)C3=C2C2=C(C=C3)C(=O)C3=C(C=CC=C3)C2=C1","InChI":"InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3","InChIKey":"JXUKQCUPTNLTCS-UHFFFAOYSA-N","Average Mass":516.552,"Monoisotopic Mass":516.13616}
{"CAS":"10043-01-3","Substance Name":"Aluminum sesquisulfate","IUPAC Name":"Aluminium sulfate (2/3)","Molecular Formula":"Al2O12S3","SMILES":"[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6","InChIKey":"DIZPMCHEQGEION-UHFFFAOYSA-H","Average Mass":342.13,"Monoisotopic Mass":341.81827}
{"CAS":"NOCAS_1045779","Substance Name":"Inoscavin A","Molecular Formula":"C25H18O9","SMILES":"CC1=CC(=O)C2(O1)C(OC1=C2C(=O)OC(\\C=C\\C2=CC(O)=C(O)C=C2)=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+","InChIKey":"ZGKUEJPXTILOCD-GORDUTHDNA-N","Average Mass":462.41,"Monoisotopic Mass":462.09508}
{"CAS":"133-51-7","Substance Name":"Meglumine antimonate","IUPAC Name":"Hydroxy-lambda~5~-stibanedione--1-deoxy-1-(methylamino)-D-glucitol (1/1)","Molecular Formula":"C7H18NO8Sb","SMILES":"O[Sb](=O)=O.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C7H17NO5.H2O.2O.Sb/c1-8-2-4(10)6(12)7(13)5(11)3-9;;;;/h4-13H,2-3H2,1H3;1H2;;;/q;;;;+1/p-1/t4-,5+,6+,7+;;;;/m0..../s1","InChIKey":"XOGYVDXPYVPAAQ-SESJOKTNSA-M","Average Mass":365.98,"Monoisotopic Mass":365.00705}
{"CAS":"39562-70-4","Substance Name":"Nitrendipine","IUPAC Name":"Ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C18H20N2O6","SMILES":"CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC","InChI":"InChI=1/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3","InChIKey":"PVHUJELLJLJGLN-UHFFFAOYSA-N","Average Mass":360.366,"Monoisotopic Mass":360.13214}
{"CAS":"1185887-21-1","Substance Name":"AB-CHMINACA","IUPAC Name":"N-[(2S)-1-Amino-3-methyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide","Molecular Formula":"C20H28N4O2","SMILES":"CC(C)[C@H](NC(=O)C1=NN(CC2CCCCC2)C2=C1C=CC=C2)C(N)=O","InChI":"InChI=1S/C20H28N4O2/c1-13(2)17(19(21)25)22-20(26)18-15-10-6-7-11-16(15)24(23-18)12-14-8-4-3-5-9-14/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H2,21,25)(H,22,26)/t17-/m0/s1","InChIKey":"KJNZIEGLNLCWTQ-KRWDZBQOSA-N","Average Mass":356.47,"Monoisotopic Mass":356.22123}
{"CAS":"250685-44-0","Substance Name":"NNC 63-0532","IUPAC Name":"Methyl {8-[(naphthalen-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl}acetate","Molecular Formula":"C27H29N3O3","SMILES":"COC(=O)CN1CN(C2=CC=CC=C2)C2(CCN(CC3=CC4=CC=CC=C4C=C3)CC2)C1=O","InChI":"InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(24-9-3-2-4-10-24)27(26(29)32)13-15-28(16-14-27)18-21-11-12-22-7-5-6-8-23(22)17-21/h2-12,17H,13-16,18-20H2,1H3","InChIKey":"DSEIKQVUTKGLGT-UHFFFAOYSA-N","Average Mass":443.547,"Monoisotopic Mass":443.22089}
{"CAS":"81528-80-5","Substance Name":"1-Phenoxy-3-((2-((1,3,5-trimethylpyrazol-4-yl)amino)ethyl)amino)-2-propanol","IUPAC Name":"1-Phenoxy-3-({2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]ethyl}amino)propan-2-ol","Molecular Formula":"C17H26N4O2","SMILES":"CN1N=C(C)C(NCCNCC(O)COC2=CC=CC=C2)=C1C","InChI":"InChI=1/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3","InChIKey":"CRKZWPJRHFAGCJ-UHFFFAOYSA-N","Average Mass":318.421,"Monoisotopic Mass":318.20558}
{"CAS":"676500-67-7","Substance Name":"Bevenopran","IUPAC Name":"5-[2-Methoxy-4-({[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]pyrazine-2-carboxamide","Molecular Formula":"C20H26N4O4","SMILES":"COC1=C(OC2=NC=C(N=C2)C(N)=O)C=CC(CNCCC2CCOCC2)=C1","InChI":"InChI=1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)","InChIKey":"ZGCYVRNZWGUXNQ-UHFFFAOYSA-N","Average Mass":386.452,"Monoisotopic Mass":386.1954}
{"CAS":"74513-62-5","Substance Name":"Trimegestone","IUPAC Name":"(1S,3aS,3bS,11aS)-1-[(2S)-2-Hydroxypropanoyl]-1,11a-dimethyl-1,2,3,3a,3b,4,5,8,9,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C22H30O3","SMILES":"C[C@H](O)C(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C","InChI":"InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1","InChIKey":"JUNDJWOLDSCTFK-MTZCLOFQSA-N","Average Mass":342.479,"Monoisotopic Mass":342.21949}
{"CAS":"521-31-3","Substance Name":"Luminol","IUPAC Name":"5-Aminophthalazine-1,4-diol","Molecular Formula":"C8H7N3O2","SMILES":"NC1=C2C(O)=NN=C(O)C2=CC=C1","InChI":"InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)","InChIKey":"HWYHZTIRURJOHG-UHFFFAOYSA-N","Average Mass":177.163,"Monoisotopic Mass":177.05383}
{"CAS":"180045-74-3","Substance Name":"Carrelame","IUPAC Name":"(Z)-N-{(3,5-Dichloroanilino)[(diphenylmethyl)amino]methylidene}glycine","Molecular Formula":"C22H19Cl2N3O2","SMILES":"OC(=O)C\\N=C(\\NC(C1=CC=CC=C1)C1=CC=CC=C1)NC1=CC(Cl)=CC(Cl)=C1","InChI":"InChI=1S/C22H19Cl2N3O2/c23-17-11-18(24)13-19(12-17)26-22(25-14-20(28)29)27-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,28,29)(H2,25,26,27)","InChIKey":"QMIBAVZANYVPEF-UHFFFAOYSA-N","Average Mass":428.31,"Monoisotopic Mass":427.08543}
{"CAS":"31330-63-9","Substance Name":"1-(5-Tetrazolyl)-4-guanyltetrazene hydrate","IUPAC Name":"4-(1H-Tetrazol-5-yl)tetraaz-3-ene-2-carboximidamide--water (1/1)","Molecular Formula":"C2H8N10O","SMILES":"O.NN(N=NC1=NN=NN1)C(N)=N","InChI":"InChI=1S/C2H6N10.H2O/c3-1(4)12(5)11-8-2-6-9-10-7-2;/h5H2,(H3,3,4)(H,6,7,9,10);1H2","InChIKey":"ZLAGPWONHHROPL-UHFFFAOYSA-N","Average Mass":188.155,"Monoisotopic Mass":188.08826}
{"CAS":"17496-08-1","Substance Name":"Propanoic acid, ammonium salt","IUPAC Name":"Propanoic acid--ammonia (1/1)","Molecular Formula":"C3H9NO2","SMILES":"N.CCC(O)=O","InChI":"InChI=1S/C3H6O2.H3N/c1-2-3(4)5;/h2H2,1H3,(H,4,5);1H3","InChIKey":"XJMWHXZUIGHOBA-UHFFFAOYSA-N","Average Mass":91.11,"Monoisotopic Mass":91.06333}
{"CAS":"343306-71-8","Substance Name":"Sugammadex","IUPAC Name":"3,3',3'',3''',3'''',3''''',3'''''',3'''''''-{[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56\nR)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-Hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~.2~33,36~]h\nexapentacontane-5,10,15,20,25,30,35,40-octayl]octakis(methylenesulfanediyl)}octapropanoic acid (non-preferred name)","Molecular Formula":"C72H112O48S8","SMILES":"[H][C@@]12O[C@H](CSCCC(O)=O)[C@@H](O[C@@]3([H])O[C@H](CSCCC(O)=O)[C@@H](O[C@@]4([H])O[C@H](CSCCC(O)=O)[C@@H](O[C@@]5([H])O[C@H](CSCCC(O)=O)[C@@H](O[C@@]6([H])O[C@H](CSCCC(O)=O)[C@@H](O[C@@]7([H])O[C@H](CSCCC(O)=O)[C@@H](O[C@@]8([H])O[C@H](CSCCC(O)=O)[C@@H](O[C@@]9([H])O[C@H](CSCCC(O)=O)[C@@H](O1)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O","InChI":"InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1","InChIKey":"WHRODDIHRRDWEW-VTHZAVIASA-N","Average Mass":2002.12,"Monoisotopic Mass":2000.40888}
{"CAS":"8001-23-8","Substance Name":"Safflower oil"}
{"CAS":"26490-34-6","Substance Name":"19-Norpregn-4-en-20-yn-17-ol, benzenepropanoate, (17alpha)-","IUPAC Name":"17alpha-19-Norpregn-4-en-20-yn-17-yl 3-phenylpropanoate","Molecular Formula":"C29H36O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(OC(=O)CCC1=CC=CC=C1)C#C","InChI":"InChI=1S/C29H36O2/c1-3-29(31-27(30)16-13-21-9-5-4-6-10-21)20-18-26-25-15-14-22-11-7-8-12-23(22)24(25)17-19-28(26,29)2/h1,4-6,9-11,23-26H,7-8,12-20H2,2H3/t23-,24+,25+,26-,28-,29-/m0/s1","InChIKey":"JOWUABYPVVAHHK-IISZJVLJSA-N","Average Mass":416.605,"Monoisotopic Mass":416.27153}
{"CAS":"81671-99-0","Substance Name":"Thiatetrazole","IUPAC Name":"Thiatetrazole","Molecular Formula":"N4S","SMILES":"S1N=NN=N1","InChI":"InChI=1S/N4S/c1-2-4-5-3-1","InChIKey":"PMKIYXFOEJFWIC-UHFFFAOYSA-N","Average Mass":88.09,"Monoisotopic Mass":87.98437}
{"CAS":"81478-25-3","Substance Name":"4-(p-Chlorophenyl)tetrahydro-6-methyl-3-phenyl-2H-pyran-2-one","Molecular Formula":"C18H17ClO2","SMILES":"CC1CC(C(C(=O)O1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3","InChIKey":"QSAFSJAOPPHPTK-UHFFFAOYSA-N","Average Mass":300.78,"Monoisotopic Mass":300.09171}
{"CAS":"64221-86-9","Substance Name":"Imipenem","IUPAC Name":"(5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid","Molecular Formula":"C12H17N3O4S","SMILES":"[H][C@]12CC(SCCNC=N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O","InChI":"InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1","InChIKey":"ZSKVGTPCRGIANV-ZXFLCMHBSA-N","Average Mass":299.35,"Monoisotopic Mass":299.09398}
{"CAS":"47562-08-3","Substance Name":"Lorajmine","Molecular Formula":"C22H27ClN2O3","SMILES":"[H][C@]12CC34[C@H](OC(=O)CCl)C1C1C[C@]([H])(N2[C@H](O)[C@H]1CC)[C@]3([H])N(C)C1=C4C=CC=C1","InChI":"InChI=1S/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3/t11-,12?,15-,16-,18?,19-,20+,21+,22?/m0/s1","InChIKey":"LAHDERDHXJFFJU-MPTFIETCSA-N","Average Mass":402.92,"Monoisotopic Mass":402.17102}
{"CAS":"NOCAS_1030511","Substance Name":"Astatine monobromide","Molecular Formula":"AtBr","SMILES":"Br[At]","InChI":"InChI=1S/AtBr/c1-2","InChIKey":"QYEMWVBDMLFYBC-UHFFFAOYSA-N","Average Mass":289.904,"Monoisotopic Mass":288.918}
{"CAS":"3965-97-7","Substance Name":"N,N-Dimethyl-4-methoxytryptamine","IUPAC Name":"2-(4-Methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C13H18N2O","SMILES":"COC1=CC=CC2=C1C(CCN(C)C)=CN2","InChI":"InChI=1S/C13H18N2O/c1-15(2)8-7-10-9-14-11-5-4-6-12(16-3)13(10)11/h4-6,9,14H,7-8H2,1-3H3","InChIKey":"HFYHBTWTJDAYGW-UHFFFAOYSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"7783-05-3","Substance Name":"Disulfuric acid","IUPAC Name":"Disulfuric acid","Molecular Formula":"H2O7S2","SMILES":"OS(=O)(=O)OS(O)(=O)=O","InChI":"InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)","InChIKey":"VFNGKCDDZUSWLR-UHFFFAOYSA-N","Average Mass":178.13,"Monoisotopic Mass":177.92419}
{"CAS":"13767-32-3","Substance Name":"Zinc molybdate(VI) (ZnMoO4)","IUPAC Name":"Molybdenum(6+) zinc oxide (1/1/4)","Molecular Formula":"MoO4Zn","SMILES":"[O--].[O--].[O--].[O--].[Zn++].[Mo+6]","InChI":"InChI=1S/Mo.4O.Zn/q+6;4*-2;+2","InChIKey":"LRXWDDLGCBKJHF-UHFFFAOYSA-N","Average Mass":225.33,"Monoisotopic Mass":225.8142}
{"CAS":"127729-35-5","Substance Name":"(3-Aminopropyl)methylphosphinic acid","IUPAC Name":"(3-Aminopropyl)methylphosphinic acid","Molecular Formula":"C4H12NO2P","SMILES":"CP(O)(=O)CCCN","InChI":"InChI=1/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","InChIKey":"NHVRIDDXGZPJTJ-UHFFFAOYSA-N","Average Mass":137.119,"Monoisotopic Mass":137.06057}
{"CAS":"NOCAS_21302","Substance Name":"Tannins"}
{"CAS":"91712-41-3","Substance Name":"Levuglandin E2","Molecular Formula":"C20H32O5","SMILES":"CCCCC[C@H](O)\\C=C\\[C@@H](C=O)[C@@H](C\\C=C/CCCC(O)=O)C(C)=O","InChI":"InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1","InChIKey":"WJWAORNTZNRHBP-QNUMDXCLSA-N","Average Mass":352.471,"Monoisotopic Mass":352.22497}
{"CAS":"630-18-2","Substance Name":"Propanenitrile, 2,2-dimethyl-","IUPAC Name":"2,2-Dimethylpropanenitrile","Molecular Formula":"C5H9N","SMILES":"CC(C)(C)C#N","InChI":"InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3","InChIKey":"JAMNHZBIQDNHMM-UHFFFAOYSA-N","Average Mass":83.134,"Monoisotopic Mass":83.0735}
{"CAS":"497-56-3","Substance Name":"2-Methyl-3,5-dinitrophenol","IUPAC Name":"2-Methyl-3,5-dinitrophenol","Molecular Formula":"C7H6N2O5","SMILES":"CC1=C(O)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3","InChIKey":"KSHJAFFDLKPUMT-UHFFFAOYSA-N","Average Mass":198.134,"Monoisotopic Mass":198.02767}
{"CAS":"NOCAS_1018242","Substance Name":"Thienorphine","IUPAC Name":"(18R)-17-(Cyclopropylmethyl)-18-[(2R)-2-hydroxy-4-(thiophen-2-yl)butan-2-yl]-6-methoxy-5alpha,14beta-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol","Molecular Formula":"C31H39NO4S","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@]2(OC)[C@]([H])(C1)[C@](C)(O)CCC1=CC=CS1","InChI":"InChI=1S/C31H39NO4S/c1-28(34,10-9-21-4-3-15-37-21)23-17-29-11-12-31(23,35-2)27-30(29)13-14-32(18-19-5-6-19)24(29)16-20-7-8-22(33)26(36-27)25(20)30/h3-4,7-8,15,19,23-24,27,33-34H,5-6,9-14,16-18H2,1-2H3/t23-,24-,27-,28-,29-,30+,31-/m1/s1","InChIKey":"WTGSHWLSWVFVAH-JTTXIWGLSA-N","Average Mass":521.72,"Monoisotopic Mass":521.25998}
{"CAS":"98-05-5","Substance Name":"Benzenearsonic acid","IUPAC Name":"Phenylarsonic acid","Molecular Formula":"C6H7AsO3","SMILES":"O[As](O)(=O)C1=CC=CC=C1","InChI":"InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)","InChIKey":"LVKZSFMYNWRPJX-UHFFFAOYSA-N","Average Mass":202.041,"Monoisotopic Mass":201.96111}
{"CAS":"53608-75-6","Substance Name":"Pancrelipase"}
{"CAS":"96-50-4","Substance Name":"2-Aminothiazole","IUPAC Name":"1,3-Thiazol-2-amine","Molecular Formula":"C3H4N2S","SMILES":"NC1=NC=CS1","InChI":"InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)","InChIKey":"RAIPHJJURHTUIC-UHFFFAOYSA-N","Average Mass":100.14,"Monoisotopic Mass":100.00952}
{"CAS":"115181-68-5","Substance Name":"Neokadsuranin","Molecular Formula":"C23H26O7","SMILES":"COC1=C(OC)C(OC)=C2C(=C1)[C@@H]1O[C@@H]([C@@H](C)[C@H]1C)C1=CC3=C(OCO3)C(OC)=C21","InChI":"InChI=1/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3/t10-,11+,18-,19+/s2","InChIKey":"RNIZTMIJCBCDBR-HJNHQEJLNA-N","Average Mass":414.454,"Monoisotopic Mass":414.16785}
{"CAS":"10360-31-3","Substance Name":"[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-, monosodium salt","IUPAC Name":"Sodium 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate","Molecular Formula":"C21H14N3NaO3S3","SMILES":"[Na+].CC1=CC=C2N=C(SC2=C1S([O-])(=O)=O)C1=CC=C2N=C(SC2=C1)C1=CC=C(N)C=C1","InChI":"InChI=1S/C21H15N3O3S3.Na/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12;/h2-10H,22H2,1H3,(H,25,26,27);/q;+1/p-1","InChIKey":"RSRNHSYYBLEMOI-UHFFFAOYSA-M","Average Mass":475.53,"Monoisotopic Mass":475.0095}
{"CAS":"NOCAS_861612","Substance Name":"3-(Cyclopentyloxy)pregna-3,5-dien-20-one","IUPAC Name":"3-(Cyclopentyloxy)pregna-3,5-dien-20-one","Molecular Formula":"C26H38O2","SMILES":"CC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)OC1CCCC1","InChI":"InChI=1/C26H38O2/c1-17(27)22-10-11-23-21-9-8-18-16-20(28-19-6-4-5-7-19)12-14-25(18,2)24(21)13-15-26(22,23)3/h8,16,19,21-24H,4-7,9-15H2,1-3H3","InChIKey":"XAVRSHOUEXATJE-UHFFFAOYSA-N","Average Mass":382.588,"Monoisotopic Mass":382.28718}
{"CAS":"96-37-7","Substance Name":"Methylcyclopentane","IUPAC Name":"Methylcyclopentane","Molecular Formula":"C6H12","SMILES":"CC1CCCC1","InChI":"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3","InChIKey":"GDOPTJXRTPNYNR-UHFFFAOYSA-N","Average Mass":84.162,"Monoisotopic Mass":84.0939}
{"CAS":"76-05-1","Substance Name":"Trifluoroacetic acid","IUPAC Name":"Trifluoroacetic acid","Molecular Formula":"C2HF3O2","SMILES":"OC(=O)C(F)(F)F","InChI":"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","InChIKey":"DTQVDTLACAAQTR-UHFFFAOYSA-N","Average Mass":114.023,"Monoisotopic Mass":113.99286}
{"CAS":"112410-23-8","Substance Name":"Tebufenozide","IUPAC Name":"N-tert-Butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide","Molecular Formula":"C22H28N2O2","SMILES":"CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C","InChI":"InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)","InChIKey":"QYPNKSZPJQQLRK-UHFFFAOYSA-N","Average Mass":352.478,"Monoisotopic Mass":352.21508}
{"CAS":"28240-69-9","Substance Name":"Phosphonous dichloride, 1,2-ethanediylbis-","IUPAC Name":"Ethane-1,2-diylbis(phosphonous dichloride)","Molecular Formula":"C2H4Cl4P2","SMILES":"ClP(Cl)CCP(Cl)Cl","InChI":"InChI=1S/C2H4Cl4P2/c3-7(4)1-2-8(5)6/h1-2H2","InChIKey":"SBWAJHLQMFBNIN-UHFFFAOYSA-N","Average Mass":231.8,"Monoisotopic Mass":229.85423}
{"CAS":"633-35-2","Substance Name":"Androsta-1,4,6-triene-3,17-dione","IUPAC Name":"Androsta-1,4,6-triene-3,17-dione","Molecular Formula":"C19H22O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","InChIKey":"DKVSUQWCZQBWCP-QAGGRKNESA-N","Average Mass":282.383,"Monoisotopic Mass":282.16198}
{"CAS":"8001-29-4","Substance Name":"Cottonseed oil"}
{"CAS":"10241-04-0","Substance Name":"Cobalt chloride (CoCl3)","IUPAC Name":"Cobalt(3+) trichloride","Molecular Formula":"Cl3Co","SMILES":"Cl[Co](Cl)Cl","InChI":"InChI=1S/3ClH.Co/h3*1H;/q;;;+3/p-3","InChIKey":"IEKWPPTXWFKANS-UHFFFAOYSA-K","Average Mass":165.28,"Monoisotopic Mass":163.83975}
{"CAS":"134521-85-0","Substance Name":"(5αlpha)-21-Norcholestane","Molecular Formula":"C26H46","SMILES":"[H][C@@]12CC[C@H](CCCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CCCC[C@]12C","InChI":"InChI=1S/C26H46/c1-19(2)9-5-6-10-21-13-15-23-22-14-12-20-11-7-8-17-25(20,3)24(22)16-18-26(21,23)4/h19-24H,5-18H2,1-4H3/t20-,21+,22+,23+,24+,25+,26-/m1/s1","InChIKey":"NJAGGVRNPGTXRG-SYHOONMVSA-N","Average Mass":358.654,"Monoisotopic Mass":358.35995}
{"CAS":"639089-54-6","Substance Name":"Tozasertib","IUPAC Name":"N-[4-({4-(4-Methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide","Molecular Formula":"C23H28N8OS","SMILES":"CN1CCN(CC1)C1=NC(SC2=CC=C(NC(=O)C3CC3)C=C2)=NC(NC2=NNC(C)=C2)=C1","InChI":"InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)","InChIKey":"GCIKSSRWRFVXBI-UHFFFAOYSA-N","Average Mass":464.59,"Monoisotopic Mass":464.21068}
{"CAS":"16941-11-0","Substance Name":"Ammonium hexafluorophosphate","IUPAC Name":"Ammonium hexafluoridophosphate(1-)","Molecular Formula":"F6H4NP","SMILES":"[NH4+].F[P-](F)(F)(F)(F)F","InChI":"InChI=1S/F6P.H3N/c1-7(2,3,4,5)6;/h;1H3/q-1;/p+1","InChIKey":"NIZXKAYXSNUDOU-UHFFFAOYSA-O","Average Mass":163.003,"Monoisotopic Mass":162.99856}
{"CAS":"307-34-6","Substance Name":"Perfluorooctane","IUPAC Name":"Octadecafluorooctane","Molecular Formula":"C8F18","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChIKey":"YVBBRRALBYAZBM-UHFFFAOYSA-N","Average Mass":438.059,"Monoisotopic Mass":437.97126}
{"CAS":"7134-11-4","Substance Name":"4-Hydroxy-3-methoxybenzenesulfonic acid","IUPAC Name":"4-Hydroxy-3-methoxybenzene-1-sulfonic acid","Molecular Formula":"C7H8O5S","SMILES":"COC1=C(O)C=CC(=C1)S(O)(=O)=O","InChI":"InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)","InChIKey":"QDRCGSIKAHSALR-UHFFFAOYSA-N","Average Mass":204.2,"Monoisotopic Mass":204.00924}
{"CAS":"858956-08-8","Substance Name":"Aminocyclopyrachlor","IUPAC Name":"6-Amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid","Molecular Formula":"C8H8ClN3O2","SMILES":"NC1=NC(=NC(C(O)=O)=C1Cl)C1CC1","InChI":"InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)","InChIKey":"KWAIHLIXESXTJL-UHFFFAOYSA-N","Average Mass":213.62,"Monoisotopic Mass":213.0305}
{"CAS":"15686-44-9","Substance Name":"Cloxestradiol acetate","IUPAC Name":"1-{[3-(Acetyloxy)estra-1,3,5(10)-trien-17beta-yl]oxy}-2,2,2-trichloroethyl acetate","Molecular Formula":"C24H29Cl3O5","SMILES":"CC(=O)OC(O[C@H]1CC[C@H]2[C@@H]3CCC4=C(C=CC(OC(C)=O)=C4)[C@H]3CC[C@]12C)C(Cl)(Cl)Cl","InChI":"InChI=1S/C24H29Cl3O5/c1-13(28)30-16-5-7-17-15(12-16)4-6-19-18(17)10-11-23(3)20(19)8-9-21(23)32-22(24(25,26)27)31-14(2)29/h5,7,12,18-22H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22?,23+/m1/s1","InChIKey":"UEVLJPRROXDIPO-CUFSGNDSSA-N","Average Mass":503.84,"Monoisotopic Mass":502.10806}
{"CAS":"571-58-4","Substance Name":"1,4-Dimethylnaphthalene","IUPAC Name":"1,4-Dimethylnaphthalene","Molecular Formula":"C12H12","SMILES":"CC1=CC=C(C)C2=C1C=CC=C2","InChI":"InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3","InChIKey":"APQSQLNWAIULLK-UHFFFAOYSA-N","Average Mass":156.228,"Monoisotopic Mass":156.0939}
{"CAS":"1135-40-6","Substance Name":"3-(Cyclohexylamino)-1-propanesulfonic acid","IUPAC Name":"3-(Cyclohexylamino)propane-1-sulfonic acid","Molecular Formula":"C9H19NO3S","SMILES":"OS(=O)(=O)CCCNC1CCCCC1","InChI":"InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)","InChIKey":"PJWWRFATQTVXHA-UHFFFAOYSA-N","Average Mass":221.32,"Monoisotopic Mass":221.10856}
{"CAS":"53558-25-1","Substance Name":"N-(4-Nitrophenyl)-N'-(3-pyridinylmethyl)urea","IUPAC Name":"N-(4-Nitrophenyl)-N'-[(pyridin-3-yl)methyl]urea","Molecular Formula":"C13H12N4O3","SMILES":"[O-][N+](=O)C1=CC=C(NC(=O)NCC2=CC=CN=C2)C=C1","InChI":"InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)","InChIKey":"CLKZWXHKFXZIMA-UHFFFAOYSA-N","Average Mass":272.264,"Monoisotopic Mass":272.09094}
{"CAS":"7683-59-2","Substance Name":"Isoproterenol","IUPAC Name":"4-{1-Hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol","Molecular Formula":"C11H17NO3","SMILES":"CC(C)NCC(O)C1=CC=C(O)C(O)=C1","InChI":"InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3","InChIKey":"JWZZKOKVBUJMES-UHFFFAOYSA-N","Average Mass":211.261,"Monoisotopic Mass":211.12084}
{"CAS":"75859-04-0","Substance Name":"Rimcazole","IUPAC Name":"9-{3-[(3R,5S)-3,5-Dimethylpiperazin-1-yl]propyl}-9H-carbazole","Molecular Formula":"C21H27N3","SMILES":"C[C@H]1CN(CCCN2C3=C(C=CC=C3)C3=C2C=CC=C3)C[C@@H](C)N1","InChI":"InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+","InChIKey":"GUDVQJXODNJRIJ-CALCHBBNSA-N","Average Mass":321.468,"Monoisotopic Mass":321.2205}
{"CAS":"98815-38-4","Substance Name":"Casokefamide","IUPAC Name":"L-Tyrosyl-D-alanyl-L-phenylalanyl-D-alanyl-L-tyrosinamide","Molecular Formula":"C33H40N6O7","SMILES":"C[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O","InChI":"InChI=1S/C33H40N6O7/c1-19(36-32(45)26(34)16-22-8-12-24(40)13-9-22)31(44)39-28(18-21-6-4-3-5-7-21)33(46)37-20(2)30(43)38-27(29(35)42)17-23-10-14-25(41)15-11-23/h3-15,19-20,26-28,40-41H,16-18,34H2,1-2H3,(H2,35,42)(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t19-,20-,26+,27+,28+/m1/s1","InChIKey":"XDRHVZLDLNGKLM-FLVVDCEDSA-N","Average Mass":632.718,"Monoisotopic Mass":632.29585}
{"CAS":"NOCAS_862495","Substance Name":"10,13-Dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxolane]-3,5'(2H)-dione","IUPAC Name":"9a,11a-Dimethyl-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7(3bH)-dione","Molecular Formula":"C22H30O3","SMILES":"CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC21CCC(=O)O1","InChI":"InChI=1/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,16-18H,3-12H2,1-2H3","InChIKey":"UWBICEKKOYXZRG-UHFFFAOYSA-N","Average Mass":342.479,"Monoisotopic Mass":342.21949}
{"CAS":"42835-25-6","Substance Name":"Flumequine","IUPAC Name":"9-Fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid","Molecular Formula":"C14H12FNO3","SMILES":"CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O","InChI":"InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)","InChIKey":"DPSPPJIUMHPXMA-UHFFFAOYSA-N","Average Mass":261.252,"Monoisotopic Mass":261.08012}
{"CAS":"27061-78-5","Substance Name":"Alamethicin","IUPAC Name":"N-Acetyl-2-methylalanyl-L-prolyl-2-methylalanyl-L-alanyl-2-methylalanyl-L-alanyl-L-glutaminyl-2-methylalanyl-L-valyl-2-methylalanylglycyl-D-leucyl-2-methylalanyl-L-prolyl-L-valyl-2-methylalanyl-L-alan\nyl-L-alpha-glutamyl-N~1~-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-L-glutamamide","Molecular Formula":"C92H150N22O25","SMILES":"CC(C)C[C@@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@](C)(CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1","InChI":"InChI=1S/C92H150N22O25/c1-47(2)43-58(72(127)108-91(23,24)84(139)113-41-29-33-59(113)73(128)103-65(48(3)4)75(130)111-88(17,18)80(135)97-51(8)68(123)102-57(36-38-64(120)121)71(126)112-92(25,40-39-62(94)118)82(137)99-55(46-115)44-54-31-27-26-28-32-54)100-63(119)45-95-77(132)85(11,12)110-76(131)66(49(5)6)104-81(136)89(19,20)107-70(125)56(35-37-61(93)117)101-67(122)50(7)96-78(133)86(13,14)106-69(124)52(9)98-79(134)87(15,16)109-74(129)60-34-30-42-114(60)83(138)90(21,22)105-53(10)116/h26-28,31-32,47-52,55-60,65-66,115H,29-30,33-46H2,1-25H3,(H2,93,117)(H2,94,118)(H,95,132)(H,96,133)(H,97,135)(H,98,134)(H,99,137)(H,100,119)(H,101,122)(H,102,123)(H,103,128)(H,104,136)(H,105,116)(H,106,124)(H,107,125)(H,108,127)(H,109,129)(H,110,131)(H,111,130)(H,112,126)(H,120,121)/t50-,51-,52-,55-,56-,57-,58+,59-,60-,65-,66-,92-/m0/s1","InChIKey":"NRRXBXXRKXUIFD-ZTEFGAJGSA-N","Average Mass":1964.341,"Monoisotopic Mass":1963.11425}
{"CAS":"NOCAS_1020548","Substance Name":"Dioxins and dioxin-like compounds"}
{"CAS":"144538-83-0","Substance Name":"Tetrasodium iminidisuccinate","IUPAC Name":"Tetrasodium 2,2'-azanediyldibutanedioate","Molecular Formula":"C8H7NNa4O8","SMILES":"[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CC(NC(CC([O-])=O)C([O-])=O)C([O-])=O","InChI":"InChI=1S/C8H11NO8.4Na/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;;;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;4*+1/p-4","InChIKey":"GYBINGQBXROMRS-UHFFFAOYSA-J","Average Mass":337.102,"Monoisotopic Mass":336.97624}
{"CAS":"480-19-3","Substance Name":"3-Methylquercetin","IUPAC Name":"3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O7","SMILES":"COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3","InChIKey":"IZQSVPBOUDKVDZ-UHFFFAOYSA-N","Average Mass":316.265,"Monoisotopic Mass":316.0583}
{"CAS":"58919-61-2","Substance Name":"N-(1-Hydroxycyclopropyl)-L-glutamine","IUPAC Name":"N-(1-Hydroxycyclopropyl)-L-glutamine","Molecular Formula":"C8H14N2O4","SMILES":"[H][C@](N)(CCC(=O)NC1(O)CC1)C(O)=O","InChI":"InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1","InChIKey":"OEEZRBUCLFMTLD-YFKPBYRVSA-N","Average Mass":202.21,"Monoisotopic Mass":202.09536}
{"CAS":"935858-29-0","Substance Name":"Calostomal","IUPAC Name":"(2E,4E,6E,8E,10E,12E,14E)-16-Oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid","Molecular Formula":"C16H16O3","SMILES":"OC(=O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=O","InChI":"InChI=1S/C16H16O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H,(H,18,19)/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+","InChIKey":"GIIWFUDWDOUFTE-JCSPMBIZSA-N","Average Mass":256.301,"Monoisotopic Mass":256.10994}
{"CAS":"12053-70-2","Substance Name":"Cesium peroxide","Molecular Formula":"Cs2O2","SMILES":"[Cs+].[Cs+].[O-][O-]","InChI":"InChI=1S/2Cs.O2/c;;1-2/q2*+1;-2","InChIKey":"HNZHVTZRIBKSIO-UHFFFAOYSA-N","Average Mass":297.809,"Monoisotopic Mass":297.80073}
{"CAS":"68584-86-1","Substance Name":"Starch, acid-hydrolyzed, 2-hydroxypropyl ether"}
{"CAS":"21593-23-7","Substance Name":"Cephapirin","IUPAC Name":"(6R,7R)-3-[(Acetyloxy)methyl]-8-oxo-7-{2-[(pyridin-4-yl)sulfanyl]acetamido}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C17H17N3O6S2","SMILES":"CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O","InChI":"InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1","InChIKey":"UQLLWWBDSUHNEB-CZUORRHYSA-N","Average Mass":423.46,"Monoisotopic Mass":423.05588}
{"CAS":"79230-20-9","Substance Name":"BARF","IUPAC Name":"Tetrakis[3,5-bis(trifluoromethyl)phenyl]borate(1-)","Molecular Formula":"C32H12BF24","SMILES":"FC(F)(F)C1=CC(=CC(=C1)[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C32H12BF24/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57/h1-12H/q-1","InChIKey":"JNFDRDAXBUYMLD-UHFFFAOYSA-N","Average Mass":863.22,"Monoisotopic Mass":863.06543}
{"CAS":"172673-20-0","Substance Name":"Fosaprepitant","Molecular Formula":"C23H22F7N4O6P","SMILES":"[H]OP(=O)(O[H])N1N=C(N([H])C1=O)C([H])([H])N1C([H])([H])C([H])([H])O[C@]([H])(O[C@@]([H])(C2=C([H])C(=C([H])C(=C2[H])C(F)(F)F)C(F)(F)F)C([H])([H])[H])[C@]1([H])C1=C([H])C([H])=C(F)C([H])=C1[H]","InChI":"InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1","InChIKey":"BARDROPHSZEBKC-OITMNORJSA-N","Average Mass":614.414,"Monoisotopic Mass":614.11652}
{"CAS":"14107-37-0","Substance Name":"Alfadalone","IUPAC Name":"3alpha,21-Dihydroxy-5alpha-pregnane-11,20-dione","Molecular Formula":"C21H32O4","SMILES":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,19+,20-,21-/m0/s1","InChIKey":"XWYBFXIUISNTQG-VKMGZQQJSA-N","Average Mass":348.483,"Monoisotopic Mass":348.23006}
{"CAS":"NOCAS_1336218","Substance Name":"Oxovitisin A","Molecular Formula":"C25H24O13","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(=O)C=C4OC(O)=CC2=C34)C2=CC(OC)=C(O)C(OC)=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C25H24O13/c1-33-14-3-9(4-15(34-2)19(14)29)23-24(38-25-22(32)21(31)20(30)16(8-26)37-25)11-7-17(28)35-12-5-10(27)6-13(36-23)18(11)12/h3-7,16,20-22,25-26,28-32H,8H2,1-2H3/t16-,20-,21+,22-,25+/m1/s1","InChIKey":"ZHRWIFDUQBVARB-DCNRUEEBSA-N","Average Mass":532.454,"Monoisotopic Mass":532.12169}
{"CAS":"83834-59-7","Substance Name":"2-Ethylhexyl trans-4-methoxycinnamate","IUPAC Name":"2-Ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate","Molecular Formula":"C18H26O3","SMILES":"CCCCC(CC)COC(=O)\\C=C\\C1=CC=C(OC)C=C1","InChI":"InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+","InChIKey":"YBGZDTIWKVFICR-JLHYYAGUSA-N","Average Mass":290.403,"Monoisotopic Mass":290.1882}
{"CAS":"498558-69-3","Substance Name":"Benzoic acid, 4-fluoro-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester","Molecular Formula":"C15H18FNO2","SMILES":"CN1C2CCC1CC(C2)OC(=O)C1=CC=C(F)C=C1","InChI":"InChI=1/C15H18FNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3","InChIKey":"YXDFSLSXLYAAPF-UHFFFAOYNA-N","Average Mass":263.312,"Monoisotopic Mass":263.13216}
{"CAS":"NOCAS_1026461","Substance Name":"Feline Calicivirus"}
{"CAS":"235114-32-6","Substance Name":"Micafungin","IUPAC Name":"5-{(1S,2S)-2-[(2R,9S,11R,12R,14aS,15S,16S,20S,25aS)-20-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-(4-{5-[4-(pentyloxy)phen\nyl]-1,2-oxazol-3-yl}benzamido)tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl]-1,2-dihydroxyethyl}-2-hydroxyphenyl hydrogen sulfate","Molecular Formula":"C56H71N9O23S","SMILES":"[H][C@@]12C[C@@H](O)CN1C(=O)C(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)C(NC2=O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O)NC(=O)C1=CC=C(C=C1)C1=NOC(=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O","InChI":"InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42?,43-,44?,45-,46-,47-,48-,52+/m0/s1","InChIKey":"PIEUQSKUWLMALL-LXWXBMNESA-N","Average Mass":1270.28,"Monoisotopic Mass":1269.43835}
{"CAS":"28750-52-9","Substance Name":"Lanierone","Molecular Formula":"C9H12O2","SMILES":"CC1=CC(C)(C)C=C(O)C1=O","InChI":"InChI=1S/C9H12O2/c1-6-4-9(2,3)5-7(10)8(6)11/h4-5,10H,1-3H3","InChIKey":"GKOBUKITZSFCJC-UHFFFAOYSA-N","Average Mass":152.193,"Monoisotopic Mass":152.08373}
{"CAS":"154323-57-6","Substance Name":"Almotriptan","IUPAC Name":"N,N-Dimethyl-2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethan-1-amine","Molecular Formula":"C17H25N3O2S","SMILES":"CN(C)CCC1=CNC2=CC=C(CS(=O)(=O)N3CCCC3)C=C12","InChI":"InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3","InChIKey":"WKEMJKQOLOHJLZ-UHFFFAOYSA-N","Average Mass":335.47,"Monoisotopic Mass":335.16675}
{"CAS":"261-31-4","Substance Name":"Thioxanthine","IUPAC Name":"9H-Thioxanthene","Molecular Formula":"C13H10S","SMILES":"C1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2","InChIKey":"PQJUJGAVDBINPI-UHFFFAOYSA-N","Average Mass":198.28,"Monoisotopic Mass":198.05032}
{"CAS":"95-57-8","Substance Name":"2-Chlorophenol","IUPAC Name":"2-Chlorophenol","Molecular Formula":"C6H5ClO","SMILES":"OC1=CC=CC=C1Cl","InChI":"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","InChIKey":"ISPYQTSUDJAMAB-UHFFFAOYSA-N","Average Mass":128.56,"Monoisotopic Mass":128.00289}
{"CAS":"12135-13-6","Substance Name":"Mercury dihydroxide","IUPAC Name":"Mercury dihydroxide","Molecular Formula":"H2HgO2","SMILES":"[OH-].[OH-].[Hg++]","InChI":"InChI=1S/Hg.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"VLKKXDVIWIBHHS-UHFFFAOYSA-L","Average Mass":234.6,"Monoisotopic Mass":235.97612}
{"CAS":"1008-65-7","Substance Name":"Fenadiazole","IUPAC Name":"2-(1,3,4-Oxadiazol-2-yl)phenol","Molecular Formula":"C8H6N2O2","SMILES":"OC1=CC=CC=C1C1=NN=CO1","InChI":"InChI=1S/C8H6N2O2/c11-7-4-2-1-3-6(7)8-10-9-5-12-8/h1-5,11H","InChIKey":"OINXXHYENYVYPB-UHFFFAOYSA-N","Average Mass":162.148,"Monoisotopic Mass":162.04293}
{"CAS":"19163-87-2","Substance Name":"Gulose","IUPAC Name":"D-Gulose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/s2","InChIKey":"GZCGUPFRVQAUEE-FSIIMWSLSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"2592-95-2","Substance Name":"1-Hydroxybenzotriazole","IUPAC Name":"1H-Benzotriazol-1-ol","Molecular Formula":"C6H5N3O","SMILES":"ON1N=NC2=C1C=CC=C2","InChI":"InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H","InChIKey":"ASOKPJOREAFHNY-UHFFFAOYSA-N","Average Mass":135.126,"Monoisotopic Mass":135.04326}
{"CAS":"52775-77-6","Substance Name":"Methylenomycin B","IUPAC Name":"2,3-Dimethyl-5-methylidenecyclopent-2-en-1-one","Molecular Formula":"C8H10O","SMILES":"CC1=C(C)C(=O)C(=C)C1","InChI":"InChI=1S/C8H10O/c1-5-4-6(2)8(9)7(5)3/h2,4H2,1,3H3","InChIKey":"YDXIEAHUYZKJOH-UHFFFAOYSA-N","Average Mass":122.167,"Monoisotopic Mass":122.07317}
{"CAS":"7535-00-4","Substance Name":"Galactosamine","IUPAC Name":"2-Amino-2-deoxy-D-galactopyranose","Molecular Formula":"C6H13NO5","SMILES":"N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","InChIKey":"MSWZFWKMSRAUBD-GASJEMHNSA-N","Average Mass":179.172,"Monoisotopic Mass":179.07937}
{"CAS":"143-15-7","Substance Name":"1-Bromododecane","IUPAC Name":"1-Bromododecane","Molecular Formula":"C12H25Br","SMILES":"CCCCCCCCCCCCBr","InChI":"InChI=1S/C12H25Br/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3","InChIKey":"PBLNBZIONSLZBU-UHFFFAOYSA-N","Average Mass":249.236,"Monoisotopic Mass":248.11396}
{"CAS":"203304-22-7","Substance Name":"Dihydromaltophilin","Molecular Formula":"C29H40N2O6","SMILES":"[H][C@]12C[C@H](CC)[C@H](C)[C@]1([H])[C@]1([H])[C@@H](O)C[C@H]3\\C=C\\C(=O)C4=C(O)C(NC4=O)C(O)CCNC(=O)\\C=C/C[C@@H]3[C@@]1([H])C2","InChI":"InChI=1/C29H40N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21-22,24-25,27,33-34,36H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+/t14-,15-,16+,17+,18-,19+,21?,22-,24-,25-,27?/s2","InChIKey":"ORNAXAMDOONKBX-HPFZEUOBNA-N","Average Mass":512.647,"Monoisotopic Mass":512.28864}
{"CAS":"96-10-6","Substance Name":"Aluminum, chlorodiethyl-","IUPAC Name":"Chloro(diethyl)alumane","Molecular Formula":"C4H10AlCl","SMILES":"CC[Al](Cl)CC","InChI":"InChI=1S/2C2H5.Al.ClH/c2*1-2;;/h2*1H2,2H3;;1H/q;;+1;/p-1","InChIKey":"YNLAOSYQHBDIKW-UHFFFAOYSA-M","Average Mass":120.56,"Monoisotopic Mass":120.02864}
{"CAS":"5666-11-5","Substance Name":"Levomoramide","IUPAC Name":"(3R)-3-Methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one","Molecular Formula":"C25H32N2O2","SMILES":"C[C@@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m0/s1","InChIKey":"INUNXTSAACVKJS-NRFANRHFSA-N","Average Mass":392.543,"Monoisotopic Mass":392.24638}
{"CAS":"27469-53-0","Substance Name":"Almitrine","IUPAC Name":"6-{4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl}-N~2~,N~4~-di(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine","Molecular Formula":"C26H29F2N7","SMILES":"FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)","InChIKey":"OBDOVFRMEYHSQB-UHFFFAOYSA-N","Average Mass":477.564,"Monoisotopic Mass":477.24525}
{"CAS":"156-38-7","Substance Name":"Benzeneacetic acid, 4-hydroxy-","IUPAC Name":"(4-Hydroxyphenyl)acetic acid","Molecular Formula":"C8H8O3","SMILES":"OC(=O)CC1=CC=C(O)C=C1","InChI":"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)","InChIKey":"XQXPVVBIMDBYFF-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"1942-45-6","Substance Name":"4-Octyne","IUPAC Name":"Oct-4-yne","Molecular Formula":"C8H14","SMILES":"CCCC#CCCC","InChI":"InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3","InChIKey":"GZTNBKQTTZSQNS-UHFFFAOYSA-N","Average Mass":110.2,"Monoisotopic Mass":110.10955}
{"CAS":"NOCAS_859226","Substance Name":"2-Methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","IUPAC Name":"2-Methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C21H28O3","SMILES":"CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C","InChI":"InChI=1/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3","InChIKey":"ROVGZAWFACYCSP-UHFFFAOYSA-N","Average Mass":328.452,"Monoisotopic Mass":328.20385}
{"CAS":"NOCAS_1028832","Substance Name":"(2R,3R)-2-Methyl-1-azabicyclo[2.2.2]oct-3-yl cyclopentyl(hydroxy)phenylacetate","Molecular Formula":"C21H29NO3","SMILES":"[H][C@@]1(OC(=O)C(O)(C2CCCC2)C2=CC=CC=C2)C2CCN(CC2)[C@@H]1C","InChI":"InChI=1S/C21H29NO3/c1-15-19(16-11-13-22(15)14-12-16)25-20(23)21(24,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,15-16,18-19,24H,5-6,9-14H2,1H3/t15-,19+,21?/m1/s1","InChIKey":"ICYFZPARHUFDKQ-GAKLZJQJSA-N","Average Mass":343.467,"Monoisotopic Mass":343.21474}
{"CAS":"154093-29-5","Substance Name":"N-[(2S,3S,4E,6E,8S,9S)-3-Amino-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyl-4,6-decadien-1-yl]-D-γ-glutamyl-2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-(3S)-3-methyl-D-β-aspartyl-L-arginine","Molecular Formula":"C49H76N10O13","SMILES":"CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\\C=C(/C)\\C=C\\[C@H](N)[C@H](C)C(=O)N[C@H](CCC(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C49H76N10O13/c1-26(2)23-37(45(65)58-40(48(70)71)30(6)42(62)55-35(46(66)67)17-14-22-53-49(51)52)57-43(63)31(7)54-44(64)32(8)59(9)39(60)21-20-36(47(68)69)56-41(61)29(5)34(50)19-18-27(3)24-28(4)38(72-10)25-33-15-12-11-13-16-33/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25,50H2,1-7,9-10H3,(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1","InChIKey":"ROJYIJPCSICOBH-GWRQVWKTSA-N","Average Mass":1013.204,"Monoisotopic Mass":1012.55933}
{"CAS":"93443-35-7","Substance Name":"Leumorphin","Molecular Formula":"C150H224N42O46","SMILES":"CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(O)=O","InChI":"InChI=1S/C150H224N42O46/c1-74(2)59-97(181-137(227)99(62-81-27-15-12-16-28-81)171-113(202)70-165-112(201)69-166-123(213)88(152)61-84-38-42-86(196)43-39-84)135(225)174-91(35-24-56-163-149(158)159)125(215)172-90(34-23-55-162-148(156)157)126(216)175-95(47-51-110(154)199)130(220)182-101(63-82-29-17-13-18-30-82)138(228)173-89(33-21-22-54-151)132(222)189-119(76(5)6)143(233)190-120(77(7)8)144(234)191-121(80(11)195)145(235)178-92(36-25-57-164-150(160)161)127(217)188-107(73-194)141(231)177-94(46-50-109(153)198)129(219)176-96(49-53-116(206)207)131(221)186-105(68-118(210)211)146(236)192-58-26-37-108(192)142(232)185-103(66-111(155)200)133(223)168-78(9)122(212)179-100(65-85-40-44-87(197)45-41-85)140(230)187-106(72-193)124(214)167-71-114(203)170-93(48-52-115(204)205)128(218)180-98(60-75(3)4)136(226)183-102(64-83-31-19-14-20-32-83)139(229)184-104(67-117(208)209)134(224)169-79(10)147(237)238/h12-20,27-32,38-45,74-80,88-108,119-121,193-197H,21-26,33-37,46-73,151-152H2,1-11H3,(H2,153,198)(H2,154,199)(H2,155,200)(H,165,201)(H,166,213)(H,167,214)(H,168,223)(H,169,224)(H,170,203)(H,171,202)(H,172,215)(H,173,228)(H,174,225)(H,175,216)(H,176,219)(H,177,231)(H,178,235)(H,179,212)(H,180,218)(H,181,227)(H,182,220)(H,183,226)(H,184,229)(H,185,232)(H,186,221)(H,187,230)(H,188,217)(H,189,222)(H,190,233)(H,191,234)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,237,238)(H4,156,157,162)(H4,158,159,163)(H4,160,161,164)/t78-,79-,80+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-/m0/s1","InChIKey":"NVEXXUGCBSXDLS-LNEXRSTESA-N","Average Mass":3351.69,"Monoisotopic Mass":3349.64799}
{"CAS":"63393-96-4","Substance Name":"Quaternary ammonium compounds, tri-C8-10-alkylmethyl, chlorides"}
{"CAS":"90055-97-3","Substance Name":"Tienoxolol","IUPAC Name":"Ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(thiophene-2-carbonyl)amino]benzoate","Molecular Formula":"C21H28N2O5S","SMILES":"CCOC(=O)C1=CC(NC(=O)C2=CC=CS2)=CC=C1OCC(O)CNC(C)(C)C","InChI":"InChI=1/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25)","InChIKey":"PHMRLCQEIQGCHH-UHFFFAOYSA-N","Average Mass":420.52,"Monoisotopic Mass":420.17189}
{"CAS":"13470-13-8","Substance Name":"(T-4)-Tungsten chloride (WCl4)","IUPAC Name":"Tungsten(4+) tetrachloride","Molecular Formula":"Cl4W","SMILES":"Cl[W](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.W/h4*1H;/q;;;;+4/p-4","InChIKey":"YOUIDGQAIILFBW-UHFFFAOYSA-J","Average Mass":325.64,"Monoisotopic Mass":323.82634}
{"CAS":"11042-64-1","Substance Name":"gamma-Oryzanol"}
{"CAS":"10596-23-3","Substance Name":"Clodronic acid","IUPAC Name":"(Dichloromethylene)bis(phosphonic acid)","Molecular Formula":"CH4Cl2O6P2","SMILES":"OP(O)(=O)C(Cl)(Cl)P(O)(O)=O","InChI":"InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)","InChIKey":"ACSIXWWBWUQEHA-UHFFFAOYSA-N","Average Mass":244.88,"Monoisotopic Mass":243.88602}
{"CAS":"742-20-1","Substance Name":"Cyclopenthiazide","IUPAC Name":"6-Chloro-3-(cyclopentylmethyl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C13H18ClN3O4S2","SMILES":"NS(=O)(=O)C1=C(Cl)C=C2NC(CC3CCCC3)NS(=O)(=O)C2=C1","InChI":"InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)","InChIKey":"BKYKPTRYDKTTJY-UHFFFAOYSA-N","Average Mass":379.87,"Monoisotopic Mass":379.04273}
{"CAS":"10294-46-9","Substance Name":"Cupric perchlorate hexahydrate","IUPAC Name":"Copper(2+) perchlorate--water (1/2/6)","Molecular Formula":"Cl2CuH12O14","SMILES":"O.O.O.O.O.O.[Cu++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/2ClHO4.Cu.6H2O/c2*2-1(3,4)5;;;;;;;/h2*(H,2,3,4,5);;6*1H2/q;;+2;;;;;;/p-2","InChIKey":"NHELIHXBJRANPL-UHFFFAOYSA-L","Average Mass":370.53,"Monoisotopic Mass":368.89001}
{"CAS":"81872-10-8","Substance Name":"Zofenopril","IUPAC Name":"(4S)-1-[(2S)-3-(Benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)-L-proline","Molecular Formula":"C22H23NO4S2","SMILES":"C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N1C[C@H](C[C@H]1C(O)=O)SC1=CC=CC=C1","InChI":"InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1","InChIKey":"IAIDUHCBNLFXEF-MNEFBYGVSA-N","Average Mass":429.55,"Monoisotopic Mass":429.10685}
{"CAS":"8002-11-7","Substance Name":"Poppyseed oil"}
{"CAS":"3563-49-3","Substance Name":"1-(4-Methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one","IUPAC Name":"1-(4-Methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one","Molecular Formula":"C16H23NO","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3","InChIKey":"SWUVZKWCOBGPTH-UHFFFAOYSA-N","Average Mass":245.366,"Monoisotopic Mass":245.17796}
{"CAS":"7783-86-0","Substance Name":"Iron iodide (FeI2)","IUPAC Name":"Iron(2+) diiodide","Molecular Formula":"FeI2","SMILES":"[Fe++].[I-].[I-]","InChI":"InChI=1S/Fe.2HI/h;2*1H/q+2;;/p-2","InChIKey":"BQZGVMWPHXIKEQ-UHFFFAOYSA-L","Average Mass":309.654,"Monoisotopic Mass":309.74388}
{"CAS":"83455-48-5","Substance Name":"Bromerguride","IUPAC Name":"N'-(2-Bromo-6-methyl-9,10-didehydroergolin-8alpha-yl)-N,N-diethylurea","Molecular Formula":"C20H25BrN4O","SMILES":"[H][C@@]12CC3=C(Br)NC4=C3C(=CC=C4)C1=C[C@@H](CN2C)NC(=O)N(CC)CC","InChI":"InChI=1S/C20H25BrN4O/c1-4-25(5-2)20(26)22-12-9-14-13-7-6-8-16-18(13)15(19(21)23-16)10-17(14)24(3)11-12/h6-9,12,17,23H,4-5,10-11H2,1-3H3,(H,22,26)/t12-,17+/m0/s1","InChIKey":"SBHNNNRQZGYOAU-YVEFUNNKSA-N","Average Mass":417.351,"Monoisotopic Mass":416.12117}
{"CAS":"343935-60-4","Substance Name":"N-[4-Hydroxy-3,5-bis(1-pyrrolidinylmethyl)benzyl]-4-methoxybenzenesulfonamide","Molecular Formula":"C24H33N3O4S","SMILES":"COC1=CC=C(C=C1)S(=O)(=O)NCC1=CC(CN2CCCC2)=C(O)C(CN2CCCC2)=C1","InChI":"InChI=1S/C24H33N3O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3","InChIKey":"SYZGIWXQGIBJGN-UHFFFAOYSA-N","Average Mass":459.61,"Monoisotopic Mass":459.21918}
{"CAS":"504-02-9","Substance Name":"1,3-Cyclohexanedione","IUPAC Name":"Cyclohexane-1,3-dione","Molecular Formula":"C6H8O2","SMILES":"O=C1CCCC(=O)C1","InChI":"InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2","InChIKey":"HJSLFCCWAKVHIW-UHFFFAOYSA-N","Average Mass":112.128,"Monoisotopic Mass":112.05243}
{"CAS":"97-77-8","Substance Name":"Tetraethylthiuram disulfide","Molecular Formula":"C10H20N2S4","SMILES":"CCN(CC)C(=S)SSC(=S)N(CC)CC","InChI":"InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3","InChIKey":"AUZONCFQVSMFAP-UHFFFAOYSA-N","Average Mass":296.52,"Monoisotopic Mass":296.05093}
{"CAS":"78-81-9","Substance Name":"Isobutylamine","IUPAC Name":"2-Methylpropan-1-amine","Molecular Formula":"C4H11N","SMILES":"CC(C)CN","InChI":"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3","InChIKey":"KDSNLYIMUZNERS-UHFFFAOYSA-N","Average Mass":73.139,"Monoisotopic Mass":73.08915}
{"CAS":"1374248-77-7","Substance Name":"Ubrogepant","IUPAC Name":"(3'S)-N-[(3S,5S,6R)-6-Methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide","Molecular Formula":"C29H26F3N5O3","SMILES":"C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CC3=C(C[C@]4(C3)C(=O)NC3=C4C=CC=N3)N=C2)C(=O)N1CC(F)(F)F)C1=CC=CC=C1","InChI":"InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1","InChIKey":"DDOOFTLHJSMHLN-ZQHRPCGSSA-N","Average Mass":549.554,"Monoisotopic Mass":549.19877}
{"CAS":"113359-04-9","Substance Name":"Cefozopran","Molecular Formula":"C19H17N9O5S2","SMILES":"[H][C@]12SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\C1=NSC(N)=N1)C([O-])=O","InChI":"InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1","InChIKey":"QDUIJCOKQCCXQY-WHJQOFBOSA-N","Average Mass":515.52,"Monoisotopic Mass":515.07941}
{"CAS":"544-85-4","Substance Name":"Dotriacontane","IUPAC Name":"Dotriacontane","Molecular Formula":"C32H66","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3","InChIKey":"QHMGJGNTMQDRQA-UHFFFAOYSA-N","Average Mass":450.88,"Monoisotopic Mass":450.51645}
{"CAS":"18851-76-8","Substance Name":"Perfluoromethyl cation","IUPAC Name":"Trifluoromethylium","Molecular Formula":"CF3","SMILES":"F[C+](F)F","InChI":"InChI=1S/CF3/c2-1(3)4/q+1","InChIKey":"VRLAJHMZTGBAOE-UHFFFAOYSA-N","Average Mass":69.006,"Monoisotopic Mass":68.99466}
{"CAS":"89-72-5","Substance Name":"2-(Butan-2-yl)phenol","IUPAC Name":"2-(Butan-2-yl)phenol","Molecular Formula":"C10H14O","SMILES":"CCC(C)C1=C(O)C=CC=C1","InChI":"InChI=1/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3","InChIKey":"NGFPWHGISWUQOI-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"7790-69-4","Substance Name":"Nitric acid, lithium salt (1:1)","IUPAC Name":"Lithium nitrate","Molecular Formula":"LiNO3","SMILES":"[Li+].[O-][N+]([O-])=O","InChI":"InChI=1S/Li.NO3/c;2-1(3)4/q+1;-1","InChIKey":"IIPYXGDZVMZOAP-UHFFFAOYSA-N","Average Mass":68.94,"Monoisotopic Mass":69.00382}
{"CAS":"654-70-6","Substance Name":"4-Amino-2-(trifluoromethyl)benzonitrile","IUPAC Name":"4-Amino-2-(trifluoromethyl)benzonitrile","Molecular Formula":"C8H5F3N2","SMILES":"NC1=CC(=C(C=C1)C#N)C(F)(F)F","InChI":"InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2","InChIKey":"PMDYLCUKSLBUHO-UHFFFAOYSA-N","Average Mass":186.137,"Monoisotopic Mass":186.04048}
{"CAS":"26628-22-8","Substance Name":"Sodium azide","IUPAC Name":"Sodium azide","Molecular Formula":"N3Na","SMILES":"[Na+].[N-]=[N+]=[N-]","InChI":"InChI=1S/N3.Na/c1-3-2;/q-1;+1","InChIKey":"PXIPVTKHYLBLMZ-UHFFFAOYSA-N","Average Mass":65.011,"Monoisotopic Mass":64.99899}
{"CAS":"406205-74-1","Substance Name":"3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonate","Molecular Formula":"C18H13F6NO4S","SMILES":"FC(F)(F)CCCS(=O)(=O)OC1=CC(OC2=C(C#N)C(=CC=C2)C(F)(F)F)=CC=C1","InChI":"InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2","InChIKey":"LWUSZIVDPJPVBW-UHFFFAOYSA-N","Average Mass":453.36,"Monoisotopic Mass":453.04695}
{"CAS":"26685-57-4","Substance Name":"5,5-Dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-[1]benzopyrano[4,3-c]pyridin-10-ol","IUPAC Name":"5,5-Dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-[1]benzopyrano[4,3-c]pyridin-10-ol","Molecular Formula":"C26H37NO2","SMILES":"CCCCCC(C)C(C)C1=CC(O)=C2C(OC(C)(C)C3=C2CN(CC#C)CC3)=C1","InChI":"InChI=1/C26H37NO2/c1-7-9-10-11-18(3)19(4)20-15-23(28)25-21-17-27(13-8-2)14-12-22(21)26(5,6)29-24(25)16-20/h2,15-16,18-19,28H,7,9-14,17H2,1,3-6H3","InChIKey":"PNEYWTKVWJBOMD-UHFFFAOYSA-N","Average Mass":395.587,"Monoisotopic Mass":395.28243}
{"CAS":"481658-94-0","Substance Name":"Dirlotapide","IUPAC Name":"N-{(1S)-2-[Benzyl(methyl)amino]-2-oxo-1-phenylethyl}-1-methyl-5-{[4'-(trifluoromethyl)[1,1'-biphenyl]-2-carbonyl]amino}-1H-indole-2-carboxamide","Molecular Formula":"C40H33F3N4O3","SMILES":"CN(CC1=CC=CC=C1)C(=O)[C@@H](NC(=O)C1=CC2=C(C=CC(NC(=O)C3=C(C=CC=C3)C3=CC=C(C=C3)C(F)(F)F)=C2)N1C)C1=CC=CC=C1","InChI":"InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1","InChIKey":"TUOSYWCFRFNJBS-BHVANESWSA-N","Average Mass":674.724,"Monoisotopic Mass":674.25048}
{"CAS":"103177-37-3","Substance Name":"Pranlukast","IUPAC Name":"N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide","Molecular Formula":"C27H23N5O4","SMILES":"O=C(NC1=C2OC(=CC(=O)C2=CC=C1)C1=NN=NN1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)","InChIKey":"NBQKINXMPLXUET-UHFFFAOYSA-N","Average Mass":481.512,"Monoisotopic Mass":481.175}
{"CAS":"536-69-6","Substance Name":"Fusaric acid","IUPAC Name":"5-Butylpyridine-2-carboxylic acid","Molecular Formula":"C10H13NO2","SMILES":"CCCCC1=CN=C(C=C1)C(O)=O","InChI":"InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)","InChIKey":"DGMPVYSXXIOGJY-UHFFFAOYSA-N","Average Mass":179.219,"Monoisotopic Mass":179.09463}
{"CAS":"1195-79-5","Substance Name":"alpha-Fenchone","IUPAC Name":"1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one","Molecular Formula":"C10H16O","SMILES":"CC1(C)C2CCC(C)(C2)C1=O","InChI":"InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3","InChIKey":"LHXDLQBQYFFVNW-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"53902-12-8","Substance Name":"N-(3′,4′-Dimethoxycinnamoyl)anthranilic acid","IUPAC Name":"2-{[3-(3,4-Dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid","Molecular Formula":"C18H17NO5","SMILES":"COC1=CC=C(C=CC(=O)NC2=C(C=CC=C2)C(O)=O)C=C1OC","InChI":"InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)","InChIKey":"NZHGWWWHIYHZNX-UHFFFAOYSA-N","Average Mass":327.336,"Monoisotopic Mass":327.11067}
{"CAS":"50-12-4","Substance Name":"Mephenytoin","IUPAC Name":"5-Ethyl-3-methyl-5-phenylimidazolidine-2,4-dione","Molecular Formula":"C12H14N2O2","SMILES":"CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)","InChIKey":"GMHKMTDVRCWUDX-UHFFFAOYSA-N","Average Mass":218.256,"Monoisotopic Mass":218.10553}
{"CAS":"335161-27-8","Substance Name":"AM-1235","IUPAC Name":"[1-(5-Fluoropentyl)-6-nitro-1H-indol-3-yl](naphthalen-1-yl)methanone","Molecular Formula":"C24H21FN2O3","SMILES":"[O-][N+](=O)C1=CC2=C(C=C1)C(=CN2CCCCCF)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C24H21FN2O3/c25-13-4-1-5-14-26-16-22(20-12-11-18(27(29)30)15-23(20)26)24(28)21-10-6-8-17-7-2-3-9-19(17)21/h2-3,6-12,15-16H,1,4-5,13-14H2","InChIKey":"LNGVQORPSNNMSZ-UHFFFAOYSA-N","Average Mass":404.441,"Monoisotopic Mass":404.15362}
{"CAS":"874-24-8","Substance Name":"3-Hydroxypicolinic acid","IUPAC Name":"3-Hydroxypyridine-2-carboxylic acid","Molecular Formula":"C6H5NO3","SMILES":"OC(=O)C1=C(O)C=CC=N1","InChI":"InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)","InChIKey":"BRARRAHGNDUELT-UHFFFAOYSA-N","Average Mass":139.11,"Monoisotopic Mass":139.02694}
{"CAS":"122575-21-7","Substance Name":"Samarium (153Sm) lexidronam","IUPAC Name":"Pentahydrogen {ethane-1,2-diylbis[(nitrilo-kappaN)bis(methylene)]}tetrakis[phosphonato(8-)-kappaO](~153~Sm)samarate(5-)","Molecular Formula":"C6H17N2O12P4[153Sm]","SMILES":"[H+].[H+].[H+].[H+].[H+].[O-]P1(=O)C[N]23CC[N]45CP([O-])(=O)[O-][153Sm+3]24([O-]1)([O-]P([O-])(=O)C3)[O-]P([O-])(=O)C5","InChI":"InChI=1S/C6H20N2O12P4.Sm/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);/q;+3/p-3/i;1+3","InChIKey":"JSTADIGKFYFAIY-GJNDDOAHSA-K","Average Mass":586.021,"Monoisotopic Mass":585.89529}
{"CAS":"89-80-5","Substance Name":"dl-Menthone","IUPAC Name":"(2R,5S)-5-Methyl-2-(propan-2-yl)cyclohexan-1-one","Molecular Formula":"C10H18O","SMILES":"CC(C)[C@H]1CC[C@H](C)CC1=O","InChI":"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1","InChIKey":"NFLGAXVYCFJBMK-DTWKUNHWSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"7789-75-5","Substance Name":"Calcium fluoride","IUPAC Name":"Calcium difluoride","Molecular Formula":"CaF2","SMILES":"[F-].[F-].[Ca++]","InChI":"InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2","InChIKey":"WUKWITHWXAAZEY-UHFFFAOYSA-L","Average Mass":78.075,"Monoisotopic Mass":77.9594}
{"CAS":"1298-76-6","Substance Name":"Tetrakis(cyclopentadienyl)uranium(IV)"}
{"CAS":"7789-30-2","Substance Name":"Bromine pentafluoride","IUPAC Name":"Pentafluoro-lambda~5~-bromane","Molecular Formula":"BrF5","SMILES":"F[Br](F)(F)(F)F","InChI":"InChI=1S/BrF5/c2-1(3,4,5)6","InChIKey":"XHVUVQAANZKEKF-UHFFFAOYSA-N","Average Mass":174.896,"Monoisotopic Mass":173.91035}
{"CAS":"86639-52-3","Substance Name":"7-Ethyl-10-hydroxycamptothecin","IUPAC Name":"(4S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione","Molecular Formula":"C22H20N2O5","SMILES":"CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(O)C=C12","InChI":"InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1","InChIKey":"FJHBVJOVLFPMQE-QFIPXVFZSA-N","Average Mass":392.411,"Monoisotopic Mass":392.13722}
{"CAS":"2782-57-2","Substance Name":"Dichloro-1,3,5-triazinetrione","IUPAC Name":"1,3-Dichloro-1,3,5-triazinane-2,4,6-trione","Molecular Formula":"C3HCl2N3O3","SMILES":"ClN1C(=O)NC(=O)N(Cl)C1=O","InChI":"InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)","InChIKey":"CEJLBZWIKQJOAT-UHFFFAOYSA-N","Average Mass":197.96,"Monoisotopic Mass":196.9395}
{"CAS":"171961-95-8","Substance Name":"(5aR,11bS)-4,5,5a,6,7,11b-Hexahydro-2-propylbenzo(f)thieno(2,3-C)quinoline-9,10-diol","Molecular Formula":"C18H21NO2S","SMILES":"[H][C@@]12CCC3=CC(O)=C(O)C=C3[C@@]1([H])C1=C(CN2)SC(CCC)=C1","InChI":"InChI=1S/C18H21NO2S/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14/h6-8,14,18-21H,2-5,9H2,1H3/t14-,18+/m1/s1","InChIKey":"REHAKLRYABHSQJ-KDOFPFPSSA-N","Average Mass":315.43,"Monoisotopic Mass":315.1293}
{"CAS":"16985-03-8","Substance Name":"2,2-Dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-yl)-2H-1-benzopyran-5-ol","IUPAC Name":"2,2-Dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-yl)-2H-1-benzopyran-5-ol","Molecular Formula":"C25H33NO2","SMILES":"CCCCCC(C)C(C)C1=CC(O)=C2C(OC(C)(C)C=C2C2=CC=NC=C2)=C1","InChI":"InChI=1S/C25H33NO2/c1-6-7-8-9-17(2)18(3)20-14-22(27)24-21(19-10-12-26-13-11-19)16-25(4,5)28-23(24)15-20/h10-18,27H,6-9H2,1-5H3","InChIKey":"YHUDSHIRWOVVCV-UHFFFAOYSA-N","Average Mass":379.544,"Monoisotopic Mass":379.25113}
{"CAS":"40180-04-9","Substance Name":"Ticrynafen","IUPAC Name":"[2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid","Molecular Formula":"C13H8Cl2O4S","SMILES":"OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=CS1","InChI":"InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)","InChIKey":"AGHANLSBXUWXTB-UHFFFAOYSA-N","Average Mass":331.16,"Monoisotopic Mass":329.95204}
{"CAS":"315-37-7","Substance Name":"Testosterone enanthate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl heptanoate","Molecular Formula":"C26H40O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1","InChIKey":"VOCBWIIFXDYGNZ-IXKNJLPQSA-N","Average Mass":400.603,"Monoisotopic Mass":400.29775}
{"CAS":"54063-33-1","Substance Name":"Cloxestradiol","Molecular Formula":"C20H25Cl3O3","SMILES":"[H][C@@]12CC[C@H](OC(O)C(Cl)(Cl)Cl)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C20H25Cl3O3/c1-19-9-8-14-13-5-3-12(24)10-11(13)2-4-15(14)16(19)6-7-17(19)26-18(25)20(21,22)23/h3,5,10,14-18,24-25H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18?,19+/m1/s1","InChIKey":"JVLHMVXGPLKLFV-AJUWMHLFSA-N","Average Mass":419.77,"Monoisotopic Mass":418.08693}
{"CAS":"238-84-6","Substance Name":"11H-Benzo[a]fluorene","IUPAC Name":"11H-Benzo[a]fluorene","Molecular Formula":"C17H12","SMILES":"C1C2=CC=CC=C2C2=CC=C3C=CC=CC3=C12","InChI":"InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2","InChIKey":"HKMTVMBEALTRRR-UHFFFAOYSA-N","Average Mass":216.283,"Monoisotopic Mass":216.0939}
{"CAS":"108-73-6","Substance Name":"1,3,5-Trihydroxybenzene","IUPAC Name":"Benzene-1,3,5-triol","Molecular Formula":"C6H6O3","SMILES":"OC1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","InChIKey":"QCDYQQDYXPDABM-UHFFFAOYSA-N","Average Mass":126.111,"Monoisotopic Mass":126.03169}
{"CAS":"140-22-7","Substance Name":"Carbonic dihydrazide, 2,2'-diphenyl-","IUPAC Name":"N',2-Diphenylhydrazine-1-carbohydrazide","Molecular Formula":"C13H14N4O","SMILES":"O=C(NNC1=CC=CC=C1)NNC1=CC=CC=C1","InChI":"InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)","InChIKey":"KSPIHGBHKVISFI-UHFFFAOYSA-N","Average Mass":242.282,"Monoisotopic Mass":242.11676}
{"CAS":"6995-02-4","Substance Name":"Psilostachyin B","IUPAC Name":"(3aS,10aR,10bR)-6,10a-Dimethyl-3-methylidene-3,3a,4,5,7,8,10a,10b-octahydrofuro[3',2':6,7]cyclohepta[1,2-b]pyran-2,9-dione","Molecular Formula":"C15H18O4","SMILES":"[H][C@@]12CCC(C)=C3CCC(=O)O[C@@]3(C)[C@]1([H])OC(=O)C2=C","InChI":"InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1","InChIKey":"IOGFBFUSBVLQMS-PSOPSSQASA-N","Average Mass":262.305,"Monoisotopic Mass":262.12051}
{"CAS":"598-78-7","Substance Name":"2-Chloropropanoic acid","IUPAC Name":"2-Chloropropanoic acid","Molecular Formula":"C3H5ClO2","SMILES":"CC(Cl)C(O)=O","InChI":"InChI=1/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)","InChIKey":"GAWAYYRQGQZKCR-UHFFFAOYSA-N","Average Mass":108.52,"Monoisotopic Mass":107.99781}
{"CAS":"1354631-81-4","Substance Name":"1-(2,3-Dihydrobenzofuran-6-yl)-N-methylpropan-2-amine","Molecular Formula":"C12H17NO","SMILES":"CNC(C)CC1=CC2=C(CCO2)C=C1","InChI":"InChI=1/C12H17NO/c1-9(13-2)7-10-3-4-11-5-6-14-12(11)8-10/h3-4,8-9,13H,5-7H2,1-2H3","InChIKey":"ZKMVEORLSJXOBD-UHFFFAOYNA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"13453-87-7","Substance Name":"Sulfurous acid, lithium salt (1:2)"}
{"CAS":"65807-02-5","Substance Name":"Goserelin","IUPAC Name":"(2S)-N-[(2S,5S,8S,11S,14R,17S,20S)-25-Amino-14-(tert-butoxymethyl)-20-[(2S)-2-(2-carbamoylhydrazinecarbonyl)pyrrolidine-1-carbonyl]-8-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-1-(1H-imidazol-4-yl)-\n25-imino-5-[(1H-indol-3-yl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-4,7,10,13,16,19,24-heptaazapentacosan-2-yl]-5-oxopyrrolidine-2-carboxamide (non-preferred name)","Molecular Formula":"C59H84N18O14","SMILES":"CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O","InChI":"InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1","InChIKey":"BLCLNMBMMGCOAS-URPVMXJPSA-N","Average Mass":1269.433,"Monoisotopic Mass":1268.64144}
{"CAS":"118-58-1","Substance Name":"Benzyl salicylate","IUPAC Name":"Benzyl 2-hydroxybenzoate","Molecular Formula":"C14H12O3","SMILES":"OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1","InChI":"InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2","InChIKey":"ZCTQGTTXIYCGGC-UHFFFAOYSA-N","Average Mass":228.247,"Monoisotopic Mass":228.07864}
{"CAS":"104-92-7","Substance Name":"Benzene, 1-bromo-4-methoxy-","IUPAC Name":"1-Bromo-4-methoxybenzene","Molecular Formula":"C7H7BrO","SMILES":"COC1=CC=C(Br)C=C1","InChI":"InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3","InChIKey":"QJPJQTDYNZXKQF-UHFFFAOYSA-N","Average Mass":187.036,"Monoisotopic Mass":185.96803}
{"CAS":"95-80-7","Substance Name":"2,4-Diaminotoluene","IUPAC Name":"4-Methylbenzene-1,3-diamine","Molecular Formula":"C7H10N2","SMILES":"CC1=C(N)C=C(N)C=C1","InChI":"InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3","InChIKey":"VOZKAJLKRJDJLL-UHFFFAOYSA-N","Average Mass":122.171,"Monoisotopic Mass":122.0844}
{"CAS":"480-17-1","Substance Name":"Leucocyanidin","IUPAC Name":"(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol","Molecular Formula":"C15H14O7","SMILES":"O[C@H]1C(O)C2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O","InChI":"InChI=1/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13?,14-,15+/s2","InChIKey":"SBZWTSHAFILOTE-UYXGDRITNA-N","Average Mass":306.27,"Monoisotopic Mass":306.07395}
{"CAS":"519-63-1","Substance Name":"Chlorophyll d","IUPAC Name":"Magnesium (3S,4S,21R)-14-ethyl-9-formyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-23,25-didehydrophorbine-23,25-diid\ne","Molecular Formula":"C54H70MgN4O6","SMILES":"[Mg++].CCC1=C(C)C2=N\\C\\1=C/C1=C(C)C3=C([N-]1)\\C([C@@H](C(=O)OC)C3=O)=C1/N=C(/C=C3\\[N-]/C(=C\\2)C(C=O)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C","InChI":"InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1","InChIKey":"QXWRYZIMSXOOPY-SKHCYZARSA-M","Average Mass":895.481,"Monoisotopic Mass":894.51458}
{"CAS":"102771-12-0","Substance Name":"Nerisopam","IUPAC Name":"4-(7,8-Dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline","Molecular Formula":"C18H19N3O2","SMILES":"COC1=C(OC)C=C2C(CC(C)=NN=C2C2=CC=C(N)C=C2)=C1","InChI":"InChI=1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3","InChIKey":"WWQDEXGFYVSTCX-UHFFFAOYSA-N","Average Mass":309.369,"Monoisotopic Mass":309.14773}
{"CAS":"88150-42-9","Substance Name":"Amlodipine","IUPAC Name":"3-Ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C20H25ClN2O5","SMILES":"CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC","InChI":"InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3","InChIKey":"HTIQEAQVCYTUBX-UHFFFAOYSA-N","Average Mass":408.88,"Monoisotopic Mass":408.1452}
{"CAS":"1156-19-0","Substance Name":"Tolazamide","IUPAC Name":"N-[(Azepan-1-yl)carbamoyl]-4-methylbenzene-1-sulfonamide","Molecular Formula":"C14H21N3O3S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1","InChI":"InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)","InChIKey":"OUDSBRTVNLOZBN-UHFFFAOYSA-N","Average Mass":311.4,"Monoisotopic Mass":311.13036}
{"CAS":"2094-98-6","Substance Name":"1,1'-Diazene-1,2-diyldicyclohexanecarbonitrile","IUPAC Name":"1,1'-Diazenediyldi(cyclohexane-1-carbonitrile)","Molecular Formula":"C14H20N4","SMILES":"N#CC1(CCCCC1)N=NC1(CCCCC1)C#N","InChI":"InChI=1S/C14H20N4/c15-11-13(7-3-1-4-8-13)17-18-14(12-16)9-5-2-6-10-14/h1-10H2","InChIKey":"KYIKRXIYLAGAKQ-UHFFFAOYSA-N","Average Mass":244.342,"Monoisotopic Mass":244.1688}
{"CAS":"NOCAS_1045885","Substance Name":"6,14-Endoethenotetrahydrooripavine","Molecular Formula":"C20H23NO3","SMILES":"[H][C@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]11CC[C@@]2(OC)C=C1","InChI":"InChI=1S/C20H23NO3/c1-21-10-9-20-15-12-3-4-13(22)16(15)24-17(20)19(23-2)7-5-18(20,6-8-19)14(21)11-12/h3-5,7,14,17,22H,6,8-11H2,1-2H3/t14-,17-,18+,19+,20+/m1/s1","InChIKey":"GCVAKNIIAVCRFC-NSYSGPAISA-N","Average Mass":325.408,"Monoisotopic Mass":325.16779}
{"CAS":"496-46-8","Substance Name":"Glycoluril","IUPAC Name":"(3as,6as)-Tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione","Molecular Formula":"C4H6N4O2","SMILES":"[H][C@@]12NC(=O)N[C@]1([H])NC(=O)N2","InChI":"InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+","InChIKey":"VPVSTMAPERLKKM-XIXRPRMCSA-N","Average Mass":142.118,"Monoisotopic Mass":142.04907}
{"CAS":"NOCAS_1029311","Substance Name":"[1,3]Dioxolo[4,5-f][1,3]benzodioxole-2,4,6,8-tetrone","Molecular Formula":"C8O8","SMILES":"O=C1OC2=C(O1)C(=O)C1=C(OC(=O)O1)C2=O","InChI":"InChI=1S/C8O8/c9-1-3-5(15-7(11)13-3)2(10)6-4(1)14-8(12)16-6","InChIKey":"KLJYZROROSJGHR-UHFFFAOYSA-N","Average Mass":224.08,"Monoisotopic Mass":223.95932}
{"CAS":"9050-67-3","Substance Name":"Sizofiran","IUPAC Name":"beta-D-Glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose","Molecular Formula":"C24H42O21","SMILES":"OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O","InChI":"InChI=1S/C24H42O21/c25-1-5-9(28)13(32)15(34)22(41-5)39-4-8-12(31)20(45-23-16(35)14(33)10(29)6(2-26)42-23)18(37)24(43-8)44-19-11(30)7(3-27)40-21(38)17(19)36/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21-,22-,23+,24+/m1/s1","InChIKey":"WDQLRUYAYXDIFW-RWKIJVEZSA-N","Average Mass":666.579,"Monoisotopic Mass":666.22186}
{"CAS":"64228-79-1","Substance Name":"Atracurium","IUPAC Name":"2,2'-{Pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}","Molecular Formula":"C53H72N2O12","SMILES":"COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC=C(OC)C(OC)=C2)C=C1OC","InChI":"InChI=1/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2","InChIKey":"YXSLJKQTIDHPOT-UHFFFAOYSA-N","Average Mass":929.16,"Monoisotopic Mass":928.50743}
{"CAS":"72994-52-6","Substance Name":"Nitrogenase iron-molybdenum cofactor"}
{"CAS":"527-07-1","Substance Name":"Sodium D-gluconate","IUPAC Name":"Sodium D-gluconate","Molecular Formula":"C6H11NaO7","SMILES":"[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1","InChIKey":"UPMFZISCCZSDND-JJKGCWMISA-M","Average Mass":218.137,"Monoisotopic Mass":218.04025}
{"CAS":"26266-57-9","Substance Name":"Sorbitan monohexadecanoate"}
{"CAS":"72741-87-8","Substance Name":"Swainsonine","IUPAC Name":"(1S,2R,8R,8aR)-Octahydroindolizine-1,2,8-triol","Molecular Formula":"C8H15NO3","SMILES":"O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O","InChI":"InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1","InChIKey":"FXUAIOOAOAVCGD-WCTZXXKLSA-N","Average Mass":173.212,"Monoisotopic Mass":173.10519}
{"CAS":"47543-65-7","Substance Name":"Prenoxdiazine","IUPAC Name":"1-{2-[3-(2,2-Diphenylethyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine","Molecular Formula":"C23H27N3O","SMILES":"C(CC1=NC(CC(C2=CC=CC=C2)C2=CC=CC=C2)=NO1)N1CCCCC1","InChI":"InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2","InChIKey":"PXZDWASDNFWKSD-UHFFFAOYSA-N","Average Mass":361.489,"Monoisotopic Mass":361.21541}
{"CAS":"306-92-3","Substance Name":"1-(Trifluoromethyl)perfluorodecalin","IUPAC Name":"1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-Heptadecafluoro-8-(trifluoromethyl)decahydronaphthalene","Molecular Formula":"C11F20","SMILES":"FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F","InChI":"InChI=1S/C11F20/c12-1-2(13,6(19,20)10(27,28)9(25,26)4(1,15)16)5(17,18)8(23,24)7(21,22)3(1,14)11(29,30)31","InChIKey":"LWRNQOBXRHWPGE-UHFFFAOYSA-N","Average Mass":512.089,"Monoisotopic Mass":511.96806}
{"CAS":"372-09-8","Substance Name":"Cyanoacetic acid","IUPAC Name":"Cyanoacetic acid","Molecular Formula":"C3H3NO2","SMILES":"OC(=O)CC#N","InChI":"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","InChIKey":"MLIREBYILWEBDM-UHFFFAOYSA-N","Average Mass":85.062,"Monoisotopic Mass":85.01638}
{"CAS":"21995-64-2","Substance Name":"(OC-6-11)-Hexachloroferrate(3-) trihydrogen compd. with methanamine hydrochloride (1:4:1)","IUPAC Name":"Methanaminium chloride hexachloridoferrate(3-) (4/1/1)","Molecular Formula":"C4H24Cl7FeN4","SMILES":"[Cl-].C[NH3+].C[NH3+].C[NH3+].C[NH3+].Cl[Fe-3](Cl)(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/4CH5N.7ClH.Fe/c4*1-2;;;;;;;;/h4*2H2,1H3;7*1H;/q;;;;;;;;;;;+3/p-3","InChIKey":"WWEONMZLNZBJCO-UHFFFAOYSA-K","Average Mass":432.26,"Monoisotopic Mass":428.917}
{"CAS":"38963-95-0","Substance Name":"Resveratroloside","IUPAC Name":"4-[(E)-2-(3,5-Dihydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside","Molecular Formula":"C20H22O8","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C(\\C=C\\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1","InChIKey":"RUOKEYJFAJITAG-CUYWLFDKSA-N","Average Mass":390.388,"Monoisotopic Mass":390.13147}
{"CAS":"101-86-0","Substance Name":"2-(Phenylmethylene)octanal","IUPAC Name":"2-Benzylideneoctanal","Molecular Formula":"C15H20O","SMILES":"CCCCCCC(C=O)=CC1=CC=CC=C1","InChI":"InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3","InChIKey":"GUUHFMWKWLOQMM-UHFFFAOYSA-N","Average Mass":216.324,"Monoisotopic Mass":216.15141}
{"CAS":"10199-34-5","Substance Name":"Dichlorobis(triphenylphosphine)platinum","Molecular Formula":"C36H30Cl2P2Pt","SMILES":"Cl[Pt]Cl.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C18H15P.2ClH.Pt/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;/q;;;;+2/p-2","InChIKey":"XAFJSPPHVXDRIE-UHFFFAOYSA-L","Average Mass":790.57,"Monoisotopic Mass":789.08477}
{"CAS":"93-15-2","Substance Name":"Methyleugenol","IUPAC Name":"1,2-Dimethoxy-4-(prop-2-en-1-yl)benzene","Molecular Formula":"C11H14O2","SMILES":"COC1=CC=C(CC=C)C=C1OC","InChI":"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3","InChIKey":"ZYEMGPIYFIJGTP-UHFFFAOYSA-N","Average Mass":178.231,"Monoisotopic Mass":178.09938}
{"CAS":"16842-03-8","Substance Name":"Cobalt hydrocarbonyl [CoH(CO)4]","IUPAC Name":"Tetracarbonyl(hydrido)cobalt(1+)","Molecular Formula":"C4HCoO4","SMILES":"[H-].[Co+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]","InChI":"InChI=1S/4CO.Co.H/c4*1-2;;/q;;;;+1;-1","InChIKey":"DKIAHBAUIPRGJC-UHFFFAOYSA-N","Average Mass":171.981,"Monoisotopic Mass":171.92068}
{"CAS":"20455-01-0","Substance Name":"Bicyclo(6.2.0)decapentaene","Molecular Formula":"C10H8","SMILES":"C1=CC2=C1C=CC=CC=C2","InChI":"InChI=1S/C10H8/c1-2-4-6-10-8-7-9(10)5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,9-5-,10-6-","InChIKey":"FPEVLUDJYTXDPD-CKSLBRPTSA-N","Average Mass":128.174,"Monoisotopic Mass":128.0626}
{"CAS":"7729-23-9","Substance Name":"Hirsutine","Molecular Formula":"C22H28N2O3","SMILES":"[H][C@]12C[C@@H]([C@@H](CC)CN1CCC1=C2NC2=CC=CC=C12)C(=C/OC)\\C(=O)OC","InChI":"InChI=1/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/s2","InChIKey":"NMLUOJBSAYAYEM-AAOYZUDBNA-N","Average Mass":368.477,"Monoisotopic Mass":368.20999}
{"CAS":"176975-26-1","Substance Name":"Izonsteride","IUPAC Name":"(4aR,10bR)-8-[(4-Ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-1,4,4a,5,6,10b-hexahydrobenzo[f]quinolin-3(2H)-one","Molecular Formula":"C24H26N2OS2","SMILES":"CCC1=C2N=C(SC3=CC4=C(C=C3)[C@@]3(C)CCC(=O)N(C)[C@@H]3CC4)SC2=CC=C1","InChI":"InChI=1S/C24H26N2OS2/c1-4-15-6-5-7-19-22(15)25-23(29-19)28-17-9-10-18-16(14-17)8-11-20-24(18,2)13-12-21(27)26(20)3/h5-7,9-10,14,20H,4,8,11-13H2,1-3H3/t20-,24-/m1/s1","InChIKey":"VMGWGDPZHXPFTC-HYBUGGRVSA-N","Average Mass":422.61,"Monoisotopic Mass":422.14866}
{"CAS":"76-76-6","Substance Name":"Probarbital","IUPAC Name":"5-Ethyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C9H14N2O3","SMILES":"CCC1(C(C)C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)","InChIKey":"HHLXJTDUHFBYAU-UHFFFAOYSA-N","Average Mass":198.222,"Monoisotopic Mass":198.10044}
{"CAS":"98-91-9","Substance Name":"Benzenecarbothioic acid","IUPAC Name":"Benzenecarbothioic S-acid","Molecular Formula":"C7H6OS","SMILES":"SC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","InChIKey":"UIJGNTRUPZPVNG-UHFFFAOYSA-N","Average Mass":138.18,"Monoisotopic Mass":138.01394}
{"CAS":"3475-65-8","Substance Name":"Thiamine triphosphoric acid ester","Molecular Formula":"C12H19N4O10P3S","SMILES":"CC1=C(CCOP([O-])(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N","InChI":"InChI=1/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)","InChIKey":"IWLROWZYZPNOFC-UHFFFAOYSA-N","Average Mass":504.28,"Monoisotopic Mass":504.00347}
{"CAS":"122384-14-9","Substance Name":"FG 8205","IUPAC Name":"7-Chloro-5-methyl-3-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one","Molecular Formula":"C17H16ClN5O2","SMILES":"CC(C)C1=NC(=NO1)C1=C2CN(C)C(=O)C3=C(C=CC=C3Cl)N2C=N1","InChI":"InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3","InChIKey":"SEWXZWMBVGJJPG-UHFFFAOYSA-N","Average Mass":357.8,"Monoisotopic Mass":357.09925}
{"CAS":"505-48-6","Substance Name":"Octanedioic acid","IUPAC Name":"Octanedioic acid","Molecular Formula":"C8H14O4","SMILES":"OC(=O)CCCCCCC(O)=O","InChI":"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)","InChIKey":"TYFQFVWCELRYAO-UHFFFAOYSA-N","Average Mass":174.196,"Monoisotopic Mass":174.08921}
{"CAS":"74698-46-7","Substance Name":"N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-2-propyn-1-amine","IUPAC Name":"N-[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]prop-2-yn-1-amine","Molecular Formula":"C13H15NO2","SMILES":"CC(CC1=CC2=C(OCO2)C=C1)NCC#C","InChI":"InChI=1/C13H15NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h1,4-5,8,10,14H,6-7,9H2,2H3","InChIKey":"LRYUTPIBTLEDJJ-UHFFFAOYSA-N","Average Mass":217.268,"Monoisotopic Mass":217.11028}
{"CAS":"71-44-3","Substance Name":"N1,N4-Bis(3-aminopropyl)-1,4-butanediamine","IUPAC Name":"N~1~,N~4~-Bis(3-aminopropyl)butane-1,4-diamine","Molecular Formula":"C10H26N4","SMILES":"NCCCNCCCCNCCCN","InChI":"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2","InChIKey":"PFNFFQXMRSDOHW-UHFFFAOYSA-N","Average Mass":202.346,"Monoisotopic Mass":202.21575}
{"CAS":"11136-36-0","Substance Name":"Dichlorobis(pentamethylcyclopentadienyl)titanium","Molecular Formula":"C20H30Cl2Ti","SMILES":"[Cl-].[Cl-].[Ti+4].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C","Average Mass":389.23,"Monoisotopic Mass":388.1204}
{"CAS":"25145-64-6","Substance Name":"trans-Bis[1,2-bis(diphenylphosphino)ethane]bis(dinitrogen)molybdenum","IUPAC Name":"Bis(dinitrogen)bis(ethane-1,2-diyl)bis(diphenylphosphane-kappaP)molybdenum","Molecular Formula":"C52H48MoN4P4","SMILES":"[Mo].N#N.N#N.C(CP(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C(CP(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C26H24P2.Mo.2N2/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;2*1-2/h2*1-20H,21-22H2;;;","InChIKey":"ZEYRIXZZLVGNMH-UHFFFAOYSA-N","Average Mass":948.83,"Monoisotopic Mass":950.18835}
{"CAS":"42576-02-3","Substance Name":"Bifenox","IUPAC Name":"Methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate","Molecular Formula":"C14H9Cl2NO5","SMILES":"COC(=O)C1=C(C=CC(OC2=CC=C(Cl)C=C2Cl)=C1)[N+]([O-])=O","InChI":"InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3","InChIKey":"SUSRORUBZHMPCO-UHFFFAOYSA-N","Average Mass":342.13,"Monoisotopic Mass":340.98578}
{"CAS":"70308-85-9","Substance Name":"Methyldioxirane","IUPAC Name":"3-Methyldioxirane","Molecular Formula":"C2H4O2","SMILES":"CC1OO1","InChI":"InChI=1S/C2H4O2/c1-2-3-4-2/h2H,1H3","InChIKey":"NOZLREUTKGWBPY-UHFFFAOYSA-N","Average Mass":60.052,"Monoisotopic Mass":60.02113}
{"CAS":"182431-12-5","Substance Name":"Lomitapide","IUPAC Name":"N-(2,2,2-Trifluoroethyl)-9-[4-(4-{[4'-(trifluoromethyl)[1,1'-biphenyl]-2-carbonyl]amino}piperidin-1-yl)butyl]-9H-fluorene-9-carboxamide","Molecular Formula":"C39H37F6N3O2","SMILES":"FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=CC=CC=C2C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12","InChI":"InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)","InChIKey":"MBBCVAKAJPKAKM-UHFFFAOYSA-N","Average Mass":693.734,"Monoisotopic Mass":693.279}
{"CAS":"52953-68-1","Substance Name":"Americium hydroxide"}
{"CAS":"71-41-0","Substance Name":"1-Pentanol","IUPAC Name":"Pentan-1-ol","Molecular Formula":"C5H12O","SMILES":"CCCCCO","InChI":"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3","InChIKey":"AMQJEAYHLZJPGS-UHFFFAOYSA-N","Average Mass":88.15,"Monoisotopic Mass":88.08881}
{"CAS":"21041-95-2","Substance Name":"Cadmium hydroxide (Cd(OH)2)","IUPAC Name":"Cadmium dihydroxide","Molecular Formula":"CdH2O2","SMILES":"O[Cd]O","InChI":"InChI=1S/Cd.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"PLLZRTNVEXYBNA-UHFFFAOYSA-L","Average Mass":146.428,"Monoisotopic Mass":147.90884}
{"CAS":"490-79-9","Substance Name":"Benzoic acid, 2,5-dihydroxy-","IUPAC Name":"2,5-Dihydroxybenzoic acid","Molecular Formula":"C7H6O4","SMILES":"OC(=O)C1=C(O)C=CC(O)=C1","InChI":"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)","InChIKey":"WXTMDXOMEHJXQO-UHFFFAOYSA-N","Average Mass":154.121,"Monoisotopic Mass":154.02661}
{"CAS":"628-92-2","Substance Name":"Cycloheptene","IUPAC Name":"Cycloheptene","Molecular Formula":"C7H12","SMILES":"C1CCC=CCC1","InChI":"InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2","InChIKey":"ZXIJMRYMVAMXQP-UHFFFAOYSA-N","Average Mass":96.173,"Monoisotopic Mass":96.0939}
{"CAS":"75-76-3","Substance Name":"Tetramethylsilane","IUPAC Name":"Tetramethylsilane","Molecular Formula":"C4H12Si","SMILES":"C[Si](C)(C)C","InChI":"InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3","InChIKey":"CZDYPVPMEAXLPK-UHFFFAOYSA-N","Average Mass":88.225,"Monoisotopic Mass":88.07083}
{"CAS":"115-19-5","Substance Name":"2-Methyl-3-butyn-2-ol","IUPAC Name":"2-Methylbut-3-yn-2-ol","Molecular Formula":"C5H8O","SMILES":"CC(C)(O)C#C","InChI":"InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3","InChIKey":"CEBKHWWANWSNTI-UHFFFAOYSA-N","Average Mass":84.118,"Monoisotopic Mass":84.05751}
{"CAS":"288-01-7","Substance Name":"1H-Phospholeaindene","IUPAC Name":"1H-Phosphole","Molecular Formula":"C4H5P","SMILES":"P1C=CC=C1","InChI":"InChI=1S/C4H5P/c1-2-4-5-3-1/h1-5H","InChIKey":"DJMUYABFXCIYSC-UHFFFAOYSA-N","Average Mass":84.058,"Monoisotopic Mass":84.01289}
{"CAS":"108-24-7","Substance Name":"Acetic anhydride","IUPAC Name":"Acetic anhydride","Molecular Formula":"C4H6O3","SMILES":"CC(=O)OC(C)=O","InChI":"InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3","InChIKey":"WFDIJRYMOXRFFG-UHFFFAOYSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"7681-76-7","Substance Name":"Ronidazole","IUPAC Name":"(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate","Molecular Formula":"C6H8N4O4","SMILES":"CN1C(COC(N)=O)=NC=C1[N+]([O-])=O","InChI":"InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)","InChIKey":"PQFRTXSWDXZRRS-UHFFFAOYSA-N","Average Mass":200.154,"Monoisotopic Mass":200.05455}
{"CAS":"NOCAS_1045588","Substance Name":"Phantasmidine","Molecular Formula":"C11H11ClN2O","SMILES":"[H][C@]12CC[C@]11OC3=NC(Cl)=CC=C3[C@]1([H])CN2","InChI":"InChI=1S/C11H11ClN2O/c12-9-2-1-6-7-5-13-8-3-4-11(7,8)15-10(6)14-9/h1-2,7-8,13H,3-5H2/t7-,8-,11+/m0/s1","InChIKey":"CRXFCGUGNWJSEY-DKCNOQQISA-N","Average Mass":222.67,"Monoisotopic Mass":222.05599}
{"CAS":"39099-98-4","Substance Name":"Cinamolol","Molecular Formula":"C16H23NO4","SMILES":"COC(=O)\\C=C\\C1=C(OCC(O)CNC(C)C)C=CC=C1","InChI":"InChI=1/C16H23NO4/c1-12(2)17-10-14(18)11-21-15-7-5-4-6-13(15)8-9-16(19)20-3/h4-9,12,14,17-18H,10-11H2,1-3H3/b9-8+","InChIKey":"LWRSDAUWAOJRPA-CMDGGOBGSA-N","Average Mass":293.363,"Monoisotopic Mass":293.16271}
{"CAS":"6249-23-6","Substance Name":"5-(Cycloprop-2-en-1-ylidene)cyclopenta-1,3-diene","IUPAC Name":"5-(Cycloprop-2-en-1-ylidene)cyclopenta-1,3-diene","Molecular Formula":"C8H6","SMILES":"C1=CC1=C1C=CC=C1","InChI":"InChI=1S/C8H6/c1-2-4-7(3-1)8-5-6-8/h1-6H","InChIKey":"ZXWMPJFQZJXFQN-UHFFFAOYSA-N","Average Mass":102.136,"Monoisotopic Mass":102.04695}
{"CAS":"25265-71-8","Substance Name":"Dipropylene glycol","Molecular Formula":"C6H14O3","SMILES":"C*.C*.OCCOCCO |lp:4:2,7:2,10:2,m:1:5.6,3:8.9|","Average Mass":134.175,"Monoisotopic Mass":134.09429}
{"CAS":"1468-95-7","Substance Name":"9-Anthracenemethanol","IUPAC Name":"(Anthracen-9-yl)methanol","Molecular Formula":"C15H12O","SMILES":"OCC1=C2C=CC=CC2=CC2=CC=CC=C12","InChI":"InChI=1S/C15H12O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9,16H,10H2","InChIKey":"JCJNNHDZTLRSGN-UHFFFAOYSA-N","Average Mass":208.26,"Monoisotopic Mass":208.08882}
{"CAS":"64742-33-2","Substance Name":"Hydrocarbon waxes (petroleum), chemically neutralized"}
{"CAS":"2456-81-7","Substance Name":"4-Pyrrolidinopyridine","IUPAC Name":"4-(Pyrrolidin-1-yl)pyridine","Molecular Formula":"C9H12N2","SMILES":"C1CCN(C1)C1=CC=NC=C1","InChI":"InChI=1S/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2","InChIKey":"RGUKYNXWOWSRET-UHFFFAOYSA-N","Average Mass":148.209,"Monoisotopic Mass":148.10005}
{"CAS":"42542-10-9","Substance Name":"3,4-Methylenedioxymethamphetamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-methylpropan-2-amine","Molecular Formula":"C11H15NO2","SMILES":"CNC(C)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3","InChIKey":"SHXWCVYOXRDMCX-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"493-09-4","Substance Name":"1,4-Benzodioxan","IUPAC Name":"2,3-Dihydro-1,4-benzodioxine","Molecular Formula":"C8H8O2","SMILES":"C1COC2=C(O1)C=CC=C2","InChI":"InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2","InChIKey":"BNBQRQQYDMDJAH-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"948-19-6","Substance Name":"Dimethyltryptamine-N-oxide","Molecular Formula":"C12H16N2O","SMILES":"C[N+](C)([O-])CCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C12H16N2O/c1-14(2,15)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3","InChIKey":"FSRSWKRQDYWUFG-UHFFFAOYSA-N","Average Mass":204.273,"Monoisotopic Mass":204.12626}
{"CAS":"50-02-2","Substance Name":"Dexamethasone","IUPAC Name":"9-Fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H29FO5","SMILES":"[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1","InChIKey":"UREBDLICKHMUKA-CXSFZGCWSA-N","Average Mass":392.467,"Monoisotopic Mass":392.1999}
{"CAS":"26088-25-5","Substance Name":"Phosphatrioxa-adamantane","IUPAC Name":"1,3,5,7-Tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.1~3,7~]decane","Molecular Formula":"C10H17O3P","SMILES":"CC12CC3(C)OC(C)(CC(C)(O1)P3)O2","InChI":"InChI=1/C10H17O3P/c1-7-5-9(3)13-8(2,11-7)6-10(4,12-7)14-9/h14H,5-6H2,1-4H3","InChIKey":"DSYQHWPNJZFRCU-UHFFFAOYNA-N","Average Mass":216.217,"Monoisotopic Mass":216.09153}
{"CAS":"605-94-7","Substance Name":"Ubiquinone-O","IUPAC Name":"2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C9H10O4","SMILES":"COC1=C(OC)C(=O)C(C)=CC1=O","InChI":"InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3","InChIKey":"UIXPTCZPFCVOQF-UHFFFAOYSA-N","Average Mass":182.175,"Monoisotopic Mass":182.05791}
{"CAS":"387825-78-7","Substance Name":"Methyl (4S)-3-({3-[4-(3-acetamidophenyl)-1-piperidinyl]propyl}carbamoyl)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate","Molecular Formula":"C31H37F2N5O6","SMILES":"[H][C@]1(N(C(=O)NCCCN2CCC(CC2)C2=CC(NC(C)=O)=CC=C2)C(=O)NC(COC)=C1C(=O)OC)C1=CC(F)=C(F)C=C1","InChI":"InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)/t28-/m0/s1","InChIKey":"FWMHZWMPUWAUPL-NDEPHWFRSA-N","Average Mass":613.663,"Monoisotopic Mass":613.27119}
{"CAS":"244767-67-7","Substance Name":"Dapivirine","IUPAC Name":"4-{[4-(2,4,6-Trimethylanilino)pyrimidin-2-yl]amino}benzonitrile","Molecular Formula":"C20H19N5","SMILES":"CC1=CC(C)=C(NC2=NC(NC3=CC=C(C=C3)C#N)=NC=C2)C(C)=C1","InChI":"InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)","InChIKey":"ILAYIAGXTHKHNT-UHFFFAOYSA-N","Average Mass":329.407,"Monoisotopic Mass":329.16405}
{"CAS":"15861-05-9","Substance Name":"Fluoramide","IUPAC Name":"Hypofluorous amide","Molecular Formula":"FH2N","SMILES":"NF","InChI":"InChI=1S/FH2N/c1-2/h2H2","InChIKey":"MDQRDWAGHRLBPA-UHFFFAOYSA-N","Average Mass":35.021,"Monoisotopic Mass":35.01713}
{"CAS":"542-02-9","Substance Name":"6-Methyl-1,3,5-triazine-2,4-diamine","IUPAC Name":"6-Methyl-1,3,5-triazine-2,4-diamine","Molecular Formula":"C4H7N5","SMILES":"CC1=NC(N)=NC(N)=N1","InChI":"InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)","InChIKey":"NJYZCEFQAIUHSD-UHFFFAOYSA-N","Average Mass":125.135,"Monoisotopic Mass":125.07014}
{"CAS":"606-23-5","Substance Name":"1,3-Indandione","IUPAC Name":"1H-Indene-1,3(2H)-dione","Molecular Formula":"C9H6O2","SMILES":"O=C1CC(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","InChIKey":"UHKAJLSKXBADFT-UHFFFAOYSA-N","Average Mass":146.145,"Monoisotopic Mass":146.03678}
{"CAS":"94055-76-2","Substance Name":"Suplatast tosylate","IUPAC Name":"{3-[4-(3-Ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl}(dimethyl)sulfanium 4-methylbenzene-1-sulfonate","Molecular Formula":"C23H33NO7S2","SMILES":"CC1=CC=C(C=C1)S([O-])(=O)=O.CCOCC(O)COC1=CC=C(NC(=O)CC[S+](C)C)C=C1","InChI":"InChI=1S/C16H25NO4S.C7H8O3S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)","InChIKey":"RYVJQEZJUFRANT-UHFFFAOYSA-N","Average Mass":499.64,"Monoisotopic Mass":499.16985}
{"CAS":"83-07-8","Substance Name":"Ampyrone","IUPAC Name":"4-Amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one","Molecular Formula":"C11H13N3O","SMILES":"CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1","InChI":"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","InChIKey":"RLFWWDJHLFCNIJ-UHFFFAOYSA-N","Average Mass":203.245,"Monoisotopic Mass":203.10586}
{"CAS":"135974-57-1","Substance Name":"6-Bromo-2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)-1H-3-benzazepine-7,8-diol hydrobromide (1:1)","IUPAC Name":"6-Bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol--hydrogen bromide (1/1)","Molecular Formula":"C19H21Br2NO2","SMILES":"Br.OC1=C(O)C(Br)=C2CCN(CC=C)CC(C3=CC=CC=C3)C2=C1","InChI":"InChI=1/C19H20BrNO2.BrH/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13;/h2-7,11,16,22-23H,1,8-10,12H2;1H","InChIKey":"CTAUBYSSTAODOD-UHFFFAOYNA-N","Average Mass":455.19,"Monoisotopic Mass":452.9939}
{"CAS":"2628-17-3","Substance Name":"4-Ethenyl-phenol","IUPAC Name":"4-Ethenylphenol","Molecular Formula":"C8H8O","SMILES":"OC1=CC=C(C=C)C=C1","InChI":"InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2","InChIKey":"FUGYGGDSWSUORM-UHFFFAOYSA-N","Average Mass":120.151,"Monoisotopic Mass":120.05751}
{"CAS":"527-73-1","Substance Name":"1H-Imidazole, 2-nitro-","IUPAC Name":"2-Nitro-1H-imidazole","Molecular Formula":"C3H3N3O2","SMILES":"[O-][N+](=O)C1=NC=CN1","InChI":"InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)","InChIKey":"YZEUHQHUFTYLPH-UHFFFAOYSA-N","Average Mass":113.076,"Monoisotopic Mass":113.02253}
{"CAS":"581-64-6","Substance Name":"Phenothiazin-5-ium, 3,7-diamino-, chloride (1:1)","IUPAC Name":"3,7-Diaminophenothiazin-5-ium chloride","Molecular Formula":"C12H10ClN3S","SMILES":"[Cl-].NC1=CC2=[S+]C3=C(C=CC(N)=C3)N=C2C=C1","InChI":"InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1","InChIKey":"ANRHNWWPFJCPAZ-UHFFFAOYSA-M","Average Mass":263.74,"Monoisotopic Mass":263.0284}
{"CAS":"1611-31-0","Substance Name":"Diisopropylphosphate","IUPAC Name":"Dipropan-2-yl hydrogen phosphate","Molecular Formula":"C6H15O4P","SMILES":"CC(C)OP(O)(=O)OC(C)C","InChI":"InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)","InChIKey":"WZPMZMCZAGFKOC-UHFFFAOYSA-N","Average Mass":182.156,"Monoisotopic Mass":182.0708}
{"CAS":"14484-69-6","Substance Name":"Aluminum potassium fluoride (AlKF4)","Molecular Formula":"AlF4K","SMILES":"[F-].[F-].[F-].[F-].[Al+3].[K+]","InChI":"InChI=1S/Al.4FH.K/h;4*1H;/q+3;;;;;+1/p-4","InChIKey":"SKFYTVYMYJCRET-UHFFFAOYSA-J","Average Mass":142.0735,"Monoisotopic Mass":141.93886}
{"CAS":"6581-06-2","Substance Name":"3-Quinuclidinyl benzilate","IUPAC Name":"1-Azabicyclo[2.2.2]octan-3-yl hydroxy(diphenyl)acetate","Molecular Formula":"C21H23NO3","SMILES":"OC(C(=O)OC1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2","InChIKey":"HGMITUYOCPPQLE-UHFFFAOYSA-N","Average Mass":337.419,"Monoisotopic Mass":337.16779}
{"CAS":"186495-49-8","Substance Name":"Delucemine","IUPAC Name":"3,3-Bis(3-fluorophenyl)-N-methylpropan-1-amine","Molecular Formula":"C16H17F2N","SMILES":"CNCCC(C1=CC(F)=CC=C1)C1=CC(F)=CC=C1","InChI":"InChI=1S/C16H17F2N/c1-19-9-8-16(12-4-2-6-14(17)10-12)13-5-3-7-15(18)11-13/h2-7,10-11,16,19H,8-9H2,1H3","InChIKey":"MUGNLPWYHGOJEG-UHFFFAOYSA-N","Average Mass":261.316,"Monoisotopic Mass":261.13291}
{"CAS":"943609-66-3","Substance Name":"Vedolizumab"}
{"CAS":"67-48-1","Substance Name":"2-Hydroxy-N,N,N-trimethylethan-1-aminium chloride","IUPAC Name":"2-Hydroxy-N,N,N-trimethylethan-1-aminium chloride","Molecular Formula":"C5H14ClNO","SMILES":"[Cl-].C[N+](C)(C)CCO","InChI":"InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1","InChIKey":"SGMZJAMFUVOLNK-UHFFFAOYSA-M","Average Mass":139.62,"Monoisotopic Mass":139.07639}
{"CAS":"160995-22-2","Substance Name":"Draculin"}
{"CAS":"21005-63-0","Substance Name":"6-Aminopropylindole","Molecular Formula":"C11H14N2","SMILES":"CC(N)CC1=CC2=C(C=CN2)C=C1","InChI":"InChI=1/C11H14N2/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-5,7-8,13H,6,12H2,1H3","InChIKey":"QCFIFKAOUKPFPU-UHFFFAOYNA-N","Average Mass":174.247,"Monoisotopic Mass":174.1157}
{"CAS":"1464-42-2","Substance Name":"Selenomethionine","IUPAC Name":"2-Amino-4-(methylselanyl)butanoic acid","Molecular Formula":"C5H11NO2Se","SMILES":"C[Se]CCC(N)C(O)=O","InChI":"InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","InChIKey":"RJFAYQIBOAGBLC-UHFFFAOYSA-N","Average Mass":196.119,"Monoisotopic Mass":196.9955}
{"CAS":"13410-86-1","Substance Name":"Aconiazide","IUPAC Name":"(2-{(E)-[2-(Pyridine-4-carbonyl)hydrazinylidene]methyl}phenoxy)acetic acid","Molecular Formula":"C15H13N3O4","SMILES":"OC(=O)COC1=C(\\C=N\\NC(=O)C2=CC=NC=C2)C=CC=C1","InChI":"InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20)/b17-9+","InChIKey":"MDFXJBQEWLCGHP-RQZCQDPDSA-N","Average Mass":299.286,"Monoisotopic Mass":299.09061}
{"CAS":"99-65-0","Substance Name":"1,3-Dinitrobenzene","IUPAC Name":"1,3-Dinitrobenzene","Molecular Formula":"C6H4N2O4","SMILES":"[O-][N+](=O)C1=CC(=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H","InChIKey":"WDCYWAQPCXBPJA-UHFFFAOYSA-N","Average Mass":168.108,"Monoisotopic Mass":168.01711}
{"CAS":"13760-78-6","Substance Name":"Holmium fluoride (HoF3)","IUPAC Name":"Holmium trifluoride","Molecular Formula":"F3Ho","SMILES":"F[Ho](F)F","InChI":"InChI=1S/3FH.Ho/h3*1H;/q;;;+3/p-3","InChIKey":"FDIFPFNHNADKFC-UHFFFAOYSA-K","Average Mass":221.92554,"Monoisotopic Mass":221.92554}
{"CAS":"505-56-6","Substance Name":"Docosanedioic acid","IUPAC Name":"Docosanedioic acid","Molecular Formula":"C22H42O4","SMILES":"OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)","InChIKey":"DGXRZJSPDXZJFG-UHFFFAOYSA-N","Average Mass":370.574,"Monoisotopic Mass":370.30831}
{"CAS":"756-79-6","Substance Name":"Dimethyl methylphosphonate","IUPAC Name":"Dimethyl methylphosphonate","Molecular Formula":"C3H9O3P","SMILES":"COP(C)(=O)OC","InChI":"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3","InChIKey":"VONWDASPFIQPDY-UHFFFAOYSA-N","Average Mass":124.076,"Monoisotopic Mass":124.02893}
{"CAS":"19039-02-2","Substance Name":"6,11-Dihydroxyabieta-7,9(11),13-trien-12-one","Molecular Formula":"C20H28O3","SMILES":"CC(C)C1=CC2=C[C@H](O)C3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O","InChI":"InChI=1S/C20H28O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,14,18,21,23H,6-8H2,1-5H3/t14-,18?,20+/m0/s1","InChIKey":"QEAIMIKGLGBTSA-GCZMORHFSA-N","Average Mass":316.441,"Monoisotopic Mass":316.20385}
{"CAS":"571-40-4","Substance Name":"1-Androstenedione","IUPAC Name":"5alpha-Androst-1-ene-3,17-dione","Molecular Formula":"C19H26O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O","InChI":"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1","InChIKey":"WJIQCDPCDVWDDE-WZNAKSSCSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"534-46-3","Substance Name":"Sophorose","Molecular Formula":"C12H22O11","SMILES":"[H][C@@]1(O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/s2","InChIKey":"PZDOWFGHCNHPQD-NNVPIYBGNA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"14989-42-5","Substance Name":"Xenon chloride (XeCl4), (T-4)-","IUPAC Name":"Tetrachloridoxenonate(4-)","Molecular Formula":"Cl4Xe","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Xe]","InChI":"InChI=1S/4ClH.Xe/h4*1H;/p-4","InChIKey":"UOGCGCAEKKTCPV-UHFFFAOYSA-J","Average Mass":273.1,"Monoisotopic Mass":271.78176}
{"CAS":"NOCAS_1032358","Substance Name":"3'-Hydroxyechinenone","Molecular Formula":"C40H54O2","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)CCC1(C)C","InChI":"InChI=1/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/s2","InChIKey":"ZRCXVNZZDQGBQT-BHNUDKNHNA-N","Average Mass":566.87,"Monoisotopic Mass":566.41238}
{"CAS":"2809-21-4","Substance Name":"Etidronic acid","IUPAC Name":"(1-Hydroxyethane-1,1-diyl)bis(phosphonic acid)","Molecular Formula":"C2H8O7P2","SMILES":"CC(O)(P(O)(O)=O)P(O)(O)=O","InChI":"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)","InChIKey":"DBVJJBKOTRCVKF-UHFFFAOYSA-N","Average Mass":206.027,"Monoisotopic Mass":205.97453}
{"CAS":"571-67-5","Substance Name":"1,4,10-Trihydroxy-5,8-dimethyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]indene-11-carbaldehyde","IUPAC Name":"1,4,10-Trihydroxy-5,8-dimethyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]indene-11-carbaldehyde","Molecular Formula":"C18H12O9","SMILES":"CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C2=C(C(=O)OC2O)C(O)=C1C","InChI":"InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3","InChIKey":"IEVVSJFLBYOUCJ-UHFFFAOYSA-N","Average Mass":372.285,"Monoisotopic Mass":372.04813}
{"CAS":"16914-68-4","Substance Name":"[7]Helicene","IUPAC Name":"Heptahelicene","Molecular Formula":"C30H18","SMILES":"C1=CC=C2C(C=CC3=C2C2=C4C(C=CC5=C4C4=CC=CC=C4C=C5)=CC=C2C=C3)=C1","InChI":"InChI=1S/C30H18/c1-3-7-25-19(5-1)9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-6-2-4-8-26(20)28(22)30(24)29(23)27(21)25/h1-18H","InChIKey":"ZADYHNRFHQXTOH-UHFFFAOYSA-N","Average Mass":378.474,"Monoisotopic Mass":378.14085}
{"CAS":"80-56-8","Substance Name":"alpha-Pinene","IUPAC Name":"2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene","Molecular Formula":"C10H16","SMILES":"CC1=CCC2CC1C2(C)C","InChI":"InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3","InChIKey":"GRWFGVWFFZKLTI-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"55207-82-4","Substance Name":"Ditellane","Molecular Formula":"H2Te2","SMILES":"[TeH][TeH]","InChI":"InChI=1S/H2Te2/c1-2/h1-2H","InChIKey":"JVCDLODDVKFSTM-UHFFFAOYSA-N","Average Mass":257.22,"Monoisotopic Mass":261.8281}
{"CAS":"20311-51-7","Substance Name":"Solamargine","IUPAC Name":"(25R)-22alpha-Spirosol-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside","Molecular Formula":"C45H73NO15","SMILES":"[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1","InChIKey":"MBWUSSKCCUMJHO-ZGXDEBHDSA-N","Average Mass":868.071,"Monoisotopic Mass":867.49802}
{"CAS":"494-52-0","Substance Name":"Anabasine","IUPAC Name":"3-[(2S)-Piperidin-2-yl]pyridine","Molecular Formula":"C10H14N2","SMILES":"C1CC[C@H](NC1)C1=CC=CN=C1","InChI":"InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1","InChIKey":"MTXSIJUGVMTTMU-JTQLQIEISA-N","Average Mass":162.236,"Monoisotopic Mass":162.1157}
{"CAS":"1025740-53-7","Substance Name":"4H-1,2,4-Triazole-3,4,5-triamine, compd. with 5,5′-(1,2-diazenediyl)bis[2H-tetrazole] (2:1)","Molecular Formula":"C6H14N22","SMILES":"NN1C(N)=NN=C1N.NN1C(N)=NN=C1N.N1N=NN=C1N=NC1=NN=NN1","InChI":"InChI=1S/C2H2N10.2C2H6N6/c3(1-5-9-10-6-1)4-2-7-11-12-8-2;2*3-1-6-7-2(4)8(1)5/h(H,5,6,9,10)(H,7,8,11,12);2*5H2,(H2,3,6)(H2,4,7)","InChIKey":"MKCXQNYQGXERPV-UHFFFAOYSA-N","Average Mass":394.332,"Monoisotopic Mass":394.17718}
{"CAS":"144313-54-2","Substance Name":"Valorphin","Molecular Formula":"C44H60N8O12","SMILES":"CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O","InChI":"InChI=1S/C44H60N8O12/c1-22(2)35(45)40(59)50-36(23(3)4)41(60)49-32(19-25-12-14-27(54)15-13-25)43(62)52-18-8-11-33(52)39(58)48-31(20-26-21-46-29-10-7-6-9-28(26)29)38(57)51-37(24(5)53)42(61)47-30(44(63)64)16-17-34(55)56/h6-7,9-10,12-15,21-24,30-33,35-37,46,53-54H,8,11,16-20,45H2,1-5H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H,55,56)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1","InChIKey":"CNYWVXYFCKFXLL-NMUVPRMFSA-N","Average Mass":893.008,"Monoisotopic Mass":892.43307}
{"CAS":"NOCAS_871560","Substance Name":"6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol","IUPAC Name":"6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol","Molecular Formula":"C13H19NO3","SMILES":"COC1=CC2=C(C(C)N(C)CC2)C(O)=C1OC","InChI":"InChI=1/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3","InChIKey":"NKHMWHLJHODBEP-UHFFFAOYSA-N","Average Mass":237.299,"Monoisotopic Mass":237.13649}
{"CAS":"7722-76-1","Substance Name":"Ammonium phosphate","IUPAC Name":"Ammonium dihydrogen phosphate","Molecular Formula":"H6NO4P","SMILES":"[NH4+].OP(O)([O-])=O","InChI":"InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)","InChIKey":"LFVGISIMTYGQHF-UHFFFAOYSA-N","Average Mass":115.025,"Monoisotopic Mass":115.00344}
{"CAS":"1186-90-9","Substance Name":"3-hydroxy-aspartic acid","IUPAC Name":"3-Hydroxyaspartic acid","Molecular Formula":"C4H7NO5","SMILES":"NC(C(O)C(O)=O)C(O)=O","InChI":"InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)","InChIKey":"YYLQUHNPNCGKJQ-UHFFFAOYSA-N","Average Mass":149.102,"Monoisotopic Mass":149.03242}
{"CAS":"2160555-55-3","Substance Name":"Cumyl-pegaclone","IUPAC Name":"5-Pentyl-2-(2-phenylpropan-2-yl)-2,5-dihydro-1H-pyrido[4,3-b]indol-1-one","Molecular Formula":"C25H28N2O","SMILES":"CCCCCN1C2=CC=CC=C2C2=C1C=CN(C2=O)C(C)(C)C1=CC=CC=C1","InChI":"InChI=1S/C25H28N2O/c1-4-5-11-17-26-21-15-10-9-14-20(21)23-22(26)16-18-27(24(23)28)25(2,3)19-12-7-6-8-13-19/h6-10,12-16,18H,4-5,11,17H2,1-3H3","InChIKey":"AWHWTKXMUJLSRM-UHFFFAOYSA-N","Average Mass":372.512,"Monoisotopic Mass":372.22016}
{"CAS":"2139-47-1","Substance Name":"Nifenazone","IUPAC Name":"N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide","Molecular Formula":"C17H16N4O2","SMILES":"CN1N(C(=O)C(NC(=O)C2=CN=CC=C2)=C1C)C1=CC=CC=C1","InChI":"InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)","InChIKey":"BRZANEXCSZCZCI-UHFFFAOYSA-N","Average Mass":308.341,"Monoisotopic Mass":308.12733}
{"CAS":"521-24-4","Substance Name":"1,2-Naphthoquinone-4-sulfonic acid sodium salt","IUPAC Name":"Sodium 3,4-dioxo-3,4-dihydronaphthalene-1-sulfonate","Molecular Formula":"C10H5NaO5S","SMILES":"[Na+].[O-]S(=O)(=O)C1=CC(=O)C(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C10H6O5S.Na/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12;/h1-5H,(H,13,14,15);/q;+1/p-1","InChIKey":"UBLXEEBHYISRFM-UHFFFAOYSA-M","Average Mass":260.19,"Monoisotopic Mass":259.97554}
{"CAS":"NOCAS_1032714","Substance Name":"D5SICS","Molecular Formula":"C15H17NO3S","SMILES":"CC1=CC=C2C(=S)N(C=CC2=C1)[C@H]1C[C@H](O)[C@@H](CO)O1","InChI":"InChI=1S/C15H17NO3S/c1-9-2-3-11-10(6-9)4-5-16(15(11)20)14-7-12(18)13(8-17)19-14/h2-6,12-14,17-18H,7-8H2,1H3/t12-,13+,14+/m0/s1","InChIKey":"ISOKBQJGUJTDAE-BFHYXJOUSA-N","Average Mass":291.37,"Monoisotopic Mass":291.09292}
{"CAS":"2053-29-4","Substance Name":"Azomethine","IUPAC Name":"Methanimine","Molecular Formula":"CH3N","SMILES":"C=N","InChI":"InChI=1S/CH3N/c1-2/h2H,1H2","InChIKey":"WDWDWGRYHDPSDS-UHFFFAOYSA-N","Average Mass":29.042,"Monoisotopic Mass":29.02655}
{"CAS":"7440-70-2","Substance Name":"Calcium","IUPAC Name":"Calcium","Molecular Formula":"Ca","SMILES":"[Ca]","InChI":"InChI=1S/Ca.2H","InChIKey":"FAQLAUHZSGTTLN-UHFFFAOYSA-N","Average Mass":40.078,"Monoisotopic Mass":39.96259}
{"CAS":"92-51-3","Substance Name":"1,1'-Bicyclohexyl","IUPAC Name":"1,1'-Bi(cyclohexane)","Molecular Formula":"C12H22","SMILES":"C1CCC(CC1)C1CCCCC1","InChI":"InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChIKey":"WVIIMZNLDWSIRH-UHFFFAOYSA-N","Average Mass":166.308,"Monoisotopic Mass":166.17215}
{"CAS":"395-28-8","Substance Name":"Isoxsuprine","IUPAC Name":"4-{1-Hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol","Molecular Formula":"C18H23NO3","SMILES":"CC(COC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3","InChIKey":"BMUKKTUHUDJSNZ-UHFFFAOYSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"1600-27-7","Substance Name":"Mercury(II) acetate","IUPAC Name":"Mercury diacetate","Molecular Formula":"C4H6HgO4","SMILES":"[Hg++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"BRMYZIKAHFEUFJ-UHFFFAOYSA-L","Average Mass":318.68,"Monoisotopic Mass":319.99725}
{"CAS":"9036-01-5","Substance Name":"Phosphoinositide 5-phosphatase"}
{"CAS":"483-65-8","Substance Name":"Retene","IUPAC Name":"1-Methyl-7-(propan-2-yl)phenanthrene","Molecular Formula":"C18H18","SMILES":"CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1","InChI":"InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3","InChIKey":"NXLOLUFNDSBYTP-UHFFFAOYSA-N","Average Mass":234.342,"Monoisotopic Mass":234.14085}
{"CAS":"10322-73-3","Substance Name":"Estrofurate","IUPAC Name":"17alpha-(Furan-3-yl)-17beta-hydroxyestra-1,3,5(10),7-tetraen-3-yl acetate","Molecular Formula":"C24H26O4","SMILES":"[H][C@@]12CC[C@@](O)(C3=COC=C3)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(OC(C)=O)C=C3","InChI":"InChI=1S/C24H26O4/c1-15(25)28-18-4-6-19-16(13-18)3-5-21-20(19)7-10-23(2)22(21)8-11-24(23,26)17-9-12-27-14-17/h4-6,9,12-14,20,22,26H,3,7-8,10-11H2,1-2H3/t20-,22+,23+,24-/m1/s1","InChIKey":"AEVUURWLDCELOV-AYVPJYCDSA-N","Average Mass":378.468,"Monoisotopic Mass":378.18311}
{"CAS":"142136-39-8","Substance Name":"[5,6]Fullerene-C76-D2"}
{"CAS":"96624-37-2","Substance Name":"(+/-)-Yuehchukene","IUPAC Name":"(6S,6aS,10aR)-6-(1H-Indol-3-yl)-7,7,9-trimethyl-5,6,6a,7,8,10a-hexahydroindeno[2,1-b]indole","Molecular Formula":"C26H26N2","SMILES":"[H][C@@]12C=C(C)CC(C)(C)[C@]1([H])[C@]([H])(C1=C2C2=CC=CC=C2N1)C1=CNC2=CC=CC=C12","InChI":"InChI=1/C26H26N2/c1-15-12-18-22-17-9-5-7-11-21(17)28-25(22)23(24(18)26(2,3)13-15)19-14-27-20-10-6-4-8-16(19)20/h4-12,14,18,23-24,27-28H,13H2,1-3H3/t18-,23+,24-/s2","InChIKey":"CZJCZWZKBWLSQX-DDOSMJIRNA-N","Average Mass":366.508,"Monoisotopic Mass":366.2096}
{"CAS":"619294-64-3","Substance Name":"JWH-116","IUPAC Name":"(2-Ethyl-1-pentyl-1H-indol-3-yl)(naphthalen-1-yl)methanone","Molecular Formula":"C26H27NO","SMILES":"CCCCCN1C(CC)=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C26H27NO/c1-3-5-10-18-27-23(4-2)25(22-15-8-9-17-24(22)27)26(28)21-16-11-13-19-12-6-7-14-20(19)21/h6-9,11-17H,3-5,10,18H2,1-2H3","InChIKey":"AQHPTHKEKSWGPO-UHFFFAOYSA-N","Average Mass":369.508,"Monoisotopic Mass":369.20926}
{"CAS":"55837-25-7","Substance Name":"Buflomedil","IUPAC Name":"4-(Pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one","Molecular Formula":"C17H25NO4","SMILES":"COC1=CC(OC)=C(C(=O)CCCN2CCCC2)C(OC)=C1","InChI":"InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3","InChIKey":"OWYLAEYXIQKAOL-UHFFFAOYSA-N","Average Mass":307.39,"Monoisotopic Mass":307.17836}
{"CAS":"10058-44-3","Substance Name":"Iron(III) pyrophosphate","IUPAC Name":"Iron(3+) diphosphate (4/3)","Molecular Formula":"Fe4O21P6","SMILES":"[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O","InChI":"InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12","InChIKey":"CADNYOZXMIKYPR-UHFFFAOYSA-B","Average Mass":745.202,"Monoisotopic Mass":745.47552}
{"CAS":"142-03-0","Substance Name":"Aluminum hydroxide acetate (1:1:2)","IUPAC Name":"Aluminium hydroxide acetate (1/1/2)","Molecular Formula":"C4H7AlO5","SMILES":"CC(=O)O[Al](O)OC(C)=O","InChI":"InChI=1S/2C2H4O2.Al.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+3;/p-3","InChIKey":"HQQUTGFAWJNQIP-UHFFFAOYSA-K","Average Mass":162.077,"Monoisotopic Mass":162.01089}
{"CAS":"14721-21-2","Substance Name":"Copper(II) chlorate","IUPAC Name":"Copper(2+) dichlorate","Molecular Formula":"Cl2CuO6","SMILES":"[Cu++].[O-][Cl](=O)=O.[O-][Cl](=O)=O","InChI":"InChI=1S/2ClHO3.Cu/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2","InChIKey":"IJCCOEGCVILSMZ-UHFFFAOYSA-L","Average Mass":230.44,"Monoisotopic Mass":228.83679}
{"CAS":"NOCAS_864451","Substance Name":"17-[(Cyclohex-1-en-1-yl)oxy]estra-1,3,5(10)-trien-3-yl propanoate","IUPAC Name":"17-[(Cyclohex-1-en-1-yl)oxy]estra-1,3,5(10)-trien-3-yl propanoate","Molecular Formula":"C27H36O3","SMILES":"CCC(=O)OC1=CC2=C(C=C1)C1CCC3(C)C(CCC3C1CC2)OC1=CCCCC1","InChI":"InChI=1/C27H36O3/c1-3-26(28)30-20-10-12-21-18(17-20)9-11-23-22(21)15-16-27(2)24(23)13-14-25(27)29-19-7-5-4-6-8-19/h7,10,12,17,22-25H,3-6,8-9,11,13-16H2,1-2H3","InChIKey":"VYAXJSIVAVEVHF-UHFFFAOYSA-N","Average Mass":408.582,"Monoisotopic Mass":408.26644}
{"CAS":"830-13-7","Substance Name":"Cyclododecanone","IUPAC Name":"Cyclododecanone","Molecular Formula":"C12H22O","SMILES":"O=C1CCCCCCCCCCC1","InChI":"InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2","InChIKey":"SXVPOSFURRDKBO-UHFFFAOYSA-N","Average Mass":182.307,"Monoisotopic Mass":182.16707}
{"CAS":"33864-99-2","Substance Name":"Alcian Blue 8GS","Molecular Formula":"C56H68Cl4CuN16S4","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Cu+4].CN(C)C(SCC1=CC2=C(C=C1)/C1=N/C3=N/C(=N\\C4=C5C=C(CSC(N(C)C)=[N+](C)C)C=CC5=C([N-]4)/N=C4\\N=C(\\N=C\\2/[N-]\\1)C1=CC=C(CSC(N(C)C)=[N+](C)C)C=C41)/C1=C3C=CC(CSC(N(C)C)=[N+](C)C)=C1)=[N+](C)C","InChI":"InChI=1S/C56H68N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-32H2,1-16H3;4*1H;/q+2;;;;;+4/p-4","InChIKey":"HXFLZVOFQJASGV-UHFFFAOYSA-J","Average Mass":1298.86,"Monoisotopic Mass":1295.27348}
{"CAS":"33122-60-0","Substance Name":"Nordinone","IUPAC Name":"11alpha-Hydroxy-10,17,17-trimethylgona-4,13-dien-3-one","Molecular Formula":"C20H28O2","SMILES":"CC1(C)CCC2=C1C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C20H28O2/c1-19(2)8-7-14-15-5-4-12-10-13(21)6-9-20(12,3)18(15)17(22)11-16(14)19/h10,15,17-18,22H,4-9,11H2,1-3H3/t15-,17+,18+,20-/m0/s1","InChIKey":"ALFAUJVLIRDQGD-MMTROXRISA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"10588-01-9","Substance Name":"Sodium dichromate","IUPAC Name":"Disodium mu-oxido(hexaoxido)dichromate(4-)","Molecular Formula":"Cr2Na2O7","SMILES":"[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O","InChI":"InChI=1S/2Cr.2Na.7O/q;;2*+1;;;;;;2*-1","InChIKey":"KIEOKOFEPABQKJ-UHFFFAOYSA-N","Average Mass":261.965,"Monoisotopic Mass":261.82495}
{"CAS":"694-87-1","Substance Name":"Bicyclo[4.2.0]octa-1,3,5-triene","IUPAC Name":"Bicyclo[4.2.0]octa-1,3,5-triene","Molecular Formula":"C8H8","SMILES":"C1CC2=CC=CC=C12","InChI":"InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2","InChIKey":"UMIVXZPTRXBADB-UHFFFAOYSA-N","Average Mass":104.152,"Monoisotopic Mass":104.0626}
{"CAS":"443144-26-1","Substance Name":"Pruvanserin","IUPAC Name":"7-{4-[2-(4-Fluorophenyl)ethyl]piperazine-1-carbonyl}-1H-indole-3-carbonitrile","Molecular Formula":"C22H21FN4O","SMILES":"FC1=CC=C(CCN2CCN(CC2)C(=O)C2=CC=CC3=C2NC=C3C#N)C=C1","InChI":"InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2","InChIKey":"AQRLDDAFYYAIJP-UHFFFAOYSA-N","Average Mass":376.435,"Monoisotopic Mass":376.16994}
{"CAS":"13445-49-3","Substance Name":"Peroxodisulfuric acid","Molecular Formula":"H2O8S2","SMILES":"OS(=O)(=O)OOS(O)(=O)=O","InChI":"InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)","InChIKey":"JRKICGRDRMAZLK-UHFFFAOYSA-N","Average Mass":194.13,"Monoisotopic Mass":193.91911}
{"CAS":"13171-21-6","Substance Name":"Phosphamidon","IUPAC Name":"3-Chloro-4-(diethylamino)-4-oxobut-2-en-2-yl dimethyl phosphate","Molecular Formula":"C10H19ClNO5P","SMILES":"CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC","InChI":"InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3","InChIKey":"RGCLLPNLLBQHPF-UHFFFAOYSA-N","Average Mass":299.69,"Monoisotopic Mass":299.06894}
{"CAS":"17082-12-1","Substance Name":"(E)-Diphenyldiazene","Molecular Formula":"C12H10N2","SMILES":"C1=CC=C(C=C1)\\N=N\\C1=CC=CC=C1","InChI":"InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+","InChIKey":"DMLAVOWQYNRWNQ-BUHFOSPRSA-N","Average Mass":182.226,"Monoisotopic Mass":182.0844}
{"CAS":"120-36-5","Substance Name":"Dichlorprop","IUPAC Name":"2-(2,4-Dichlorophenoxy)propanoic acid","Molecular Formula":"C9H8Cl2O3","SMILES":"CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O","InChI":"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)","InChIKey":"MZHCENGPTKEIGP-UHFFFAOYSA-N","Average Mass":235.06,"Monoisotopic Mass":233.98505}
{"CAS":"78-82-0","Substance Name":"2-Methylpropanenitrile","IUPAC Name":"2-Methylpropanenitrile","Molecular Formula":"C4H7N","SMILES":"CC(C)C#N","InChI":"InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3","InChIKey":"LRDFRRGEGBBSRN-UHFFFAOYSA-N","Average Mass":69.107,"Monoisotopic Mass":69.05785}
{"CAS":"1207530-25-3","Substance Name":"Melodinine E","Molecular Formula":"C19H20N2O2","SMILES":"CC[C@@]12CCCN3C(=O)C=C4C5=C(C=CC=C5)N(C(=O)CC1)[C@@]234","InChI":"InChI=1S/C19H20N2O2/c1-2-18-9-5-11-20-17(23)12-14-13-6-3-4-7-15(13)21(19(14,18)20)16(22)8-10-18/h3-4,6-7,12H,2,5,8-11H2,1H3/t18-,19+/m1/s1","InChIKey":"LUXCFVAZXZITNG-MOPGFXCFSA-N","Average Mass":308.381,"Monoisotopic Mass":308.15248}
{"CAS":"146145-20-2","Substance Name":"Phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate","IUPAC Name":"Phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C22H25NO2","SMILES":"CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C1=CC=C(C)C=C1)C(=O)OC1=CC=CC=C1","InChI":"InChI=1S/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20(23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3/t17-,19+,20+,21-/m0/s1","InChIKey":"HIQHQNWJRSNELD-KCLUMXDGSA-N","Average Mass":335.447,"Monoisotopic Mass":335.18853}
{"CAS":"NOCAS_1337057","Substance Name":"16alpha-Ethylthiodydrogesterone","Molecular Formula":"C23H32O2S","SMILES":"CCS[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)[C@H]1C(C)=O","InChI":"InChI=1S/C23H32O2S/c1-5-26-20-13-19-17-7-6-15-12-16(25)8-10-22(15,3)18(17)9-11-23(19,4)21(20)14(2)24/h6-7,12,17-21H,5,8-11,13H2,1-4H3/t17-,18-,19+,20-,21+,22-,23+/m1/s1","InChIKey":"OWNPEOXTHUGQDI-JGVOIYKNSA-N","Average Mass":372.57,"Monoisotopic Mass":372.2123}
{"CAS":"51-83-2","Substance Name":"Carbachol","IUPAC Name":"2-(Carbamoyloxy)-N,N,N-trimethylethan-1-aminium chloride","Molecular Formula":"C6H15ClN2O2","SMILES":"[Cl-].C[N+](C)(C)CCOC(N)=O","InChI":"InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H","InChIKey":"AIXAANGOTKPUOY-UHFFFAOYSA-N","Average Mass":182.65,"Monoisotopic Mass":182.0822}
{"CAS":"501-68-8","Substance Name":"Beclamide","IUPAC Name":"N-Benzyl-3-chloropropanamide","Molecular Formula":"C10H12ClNO","SMILES":"ClCCC(=O)NCC1=CC=CC=C1","InChI":"InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)","InChIKey":"JPYQFYIEOUVJDU-UHFFFAOYSA-N","Average Mass":197.66,"Monoisotopic Mass":197.06074}
{"CAS":"82-38-2","Substance Name":"1-(Methylamino)anthraquinone","IUPAC Name":"1-(Methylamino)anthracene-9,10-dione","Molecular Formula":"C15H11NO2","SMILES":"CNC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=CC=C1","InChI":"InChI=1S/C15H11NO2/c1-16-12-8-4-7-11-13(12)15(18)10-6-3-2-5-9(10)14(11)17/h2-8,16H,1H3","InChIKey":"SVTDYSXXLJYUTM-UHFFFAOYSA-N","Average Mass":237.258,"Monoisotopic Mass":237.07898}
{"CAS":"7631-90-5","Substance Name":"Sodium bisulfite","IUPAC Name":"Sodium hydrogen sulfite","Molecular Formula":"HNaO3S","SMILES":"[Na+].OS([O-])=O","InChI":"InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1","InChIKey":"DWAQJAXMDSEUJJ-UHFFFAOYSA-M","Average Mass":104.05,"Monoisotopic Mass":103.95441}
{"CAS":"51354-31-5","Substance Name":"Nisterime acetate","IUPAC Name":"2alpha-Chloro-3-[(4-nitrophenoxy)imino]-5alpha-androstan-17beta-yl acetate","Molecular Formula":"C27H35ClN2O5","SMILES":"[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=NOC3=CC=C(C=C3)[N+]([O-])=O)[C@H](Cl)C[C@]12C","InChI":"InChI=1S/C27H35ClN2O5/c1-16(31)34-25-11-10-21-20-9-4-17-14-24(29-35-19-7-5-18(6-8-19)30(32)33)23(28)15-27(17,3)22(20)12-13-26(21,25)2/h5-8,17,20-23,25H,4,9-15H2,1-3H3/t17-,20-,21-,22-,23+,25-,26-,27-/m0/s1","InChIKey":"NNFGKFKPLQYECP-JOIQTIMVSA-N","Average Mass":503.04,"Monoisotopic Mass":502.22345}
{"CAS":"97938-30-2","Substance Name":"Vexibinol","IUPAC Name":"(2S)-2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C25H28O6","SMILES":"CC(C)=CC[C@H](CC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1)C(C)=C","InChI":"InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1","InChIKey":"XRYVAQQLDYTHCL-CMJOXMDJSA-N","Average Mass":424.493,"Monoisotopic Mass":424.18859}
{"CAS":"32981-86-5","Substance Name":"10-Deacetylbaccatin III","IUPAC Name":"4-(Acetyloxy)-1,7beta,10beta,13alpha-tetrahydroxy-9-oxo-4alpha,5beta-5,20-epoxytax-11-en-2alpha-yl benzoate","Molecular Formula":"C29H36O10","SMILES":"[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C","InChI":"InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1","InChIKey":"YWLXLRUDGLRYDR-ZHPRIASZSA-N","Average Mass":544.597,"Monoisotopic Mass":544.23085}
{"CAS":"3132-99-8","Substance Name":"3-Bromobenzaldehyde","IUPAC Name":"3-Bromobenzaldehyde","Molecular Formula":"C7H5BrO","SMILES":"BrC1=CC=CC(C=O)=C1","InChI":"InChI=1S/C7H5BrO/c8-7-3-1-2-6(4-7)5-9/h1-5H","InChIKey":"SUISZCALMBHJQX-UHFFFAOYSA-N","Average Mass":185.02,"Monoisotopic Mass":183.95238}
{"CAS":"12359-27-2","Substance Name":"Vanadium(V) oxide phosphate"}
{"CAS":"41661-47-6","Substance Name":"4-Piperidone","IUPAC Name":"Piperidin-4-one","Molecular Formula":"C5H9NO","SMILES":"O=C1CCNCC1","InChI":"InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2","InChIKey":"VRJHQPZVIGNGMX-UHFFFAOYSA-N","Average Mass":99.133,"Monoisotopic Mass":99.06841}
{"CAS":"2465-56-7","Substance Name":"Carbene","Molecular Formula":"CH2","SMILES":"[CH2]","InChI":"InChI=1S/CH2/h1H2","InChIKey":"HZVOZRGWRWCICA-UHFFFAOYSA-N","Average Mass":14.027,"Monoisotopic Mass":14.01565}
{"CAS":"36368-39-5","Substance Name":"Cis-2,3-Butylene carbonate","IUPAC Name":"(4R,5S)-4,5-Dimethyl-1,3-dioxolan-2-one","Molecular Formula":"C5H8O3","SMILES":"C[C@H]1OC(=O)O[C@H]1C","InChI":"InChI=1S/C5H8O3/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3/t3-,4+","InChIKey":"LWLOKSXSAUHTJO-ZXZARUISSA-N","Average Mass":116.116,"Monoisotopic Mass":116.04734}
{"CAS":"12596-60-0","Substance Name":"Nitrogen, mol. (N3)","IUPAC Name":"Triaza-1,2-dien-2-ium-1-id-3-yl","Molecular Formula":"N3","SMILES":"[N]=[N+]=[N-]","InChI":"InChI=1S/N3/c1-3-2","InChIKey":"DUAJIKVIRGATIW-UHFFFAOYSA-N","Average Mass":42.021,"Monoisotopic Mass":42.00922}
{"CAS":"86347-14-0","Substance Name":"Medetomidine","IUPAC Name":"4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole","Molecular Formula":"C13H16N2","SMILES":"CC(C1=CNC=N1)C1=C(C)C(C)=CC=C1","InChI":"InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)","InChIKey":"CUHVIMMYOGQXCV-UHFFFAOYSA-N","Average Mass":200.285,"Monoisotopic Mass":200.13135}
{"CAS":"NOCAS_1027484","Substance Name":"O-806","Molecular Formula":"C22H27BrO2","SMILES":"[H][C@@]12CC=C(C)CC1C1=C(O)C=C(CC#CCCCBr)C=C1OC2(C)C","InChI":"InChI=1S/C22H27BrO2/c1-15-9-10-18-17(12-15)21-19(24)13-16(8-6-4-5-7-11-23)14-20(21)25-22(18,2)3/h9,13-14,17-18,24H,5,7-8,10-12H2,1-3H3/t17?,18-/m1/s1","InChIKey":"QHFROVGTWNPDOW-QRWMCTBCSA-N","Average Mass":403.36,"Monoisotopic Mass":402.11944}
{"CAS":"295-17-0","Substance Name":"Cyclotetradecane","IUPAC Name":"Cyclotetradecane","Molecular Formula":"C14H28","SMILES":"C1CCCCCCCCCCCCC1","InChI":"InChI=1S/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H2","InChIKey":"KATXJJSCAPBIOB-UHFFFAOYSA-N","Average Mass":196.378,"Monoisotopic Mass":196.2191}
{"CAS":"192185-72-1","Substance Name":"Tipifarnib","IUPAC Name":"6-[(R)-Amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one","Molecular Formula":"C27H22Cl2N4O","SMILES":"CN1C=NC=C1[C@@](N)(C1=CC=C(Cl)C=C1)C1=CC2=C(C=C1)N(C)C(=O)C=C2C1=CC=CC(Cl)=C1","InChI":"InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1","InChIKey":"PLHJCIYEEKOWNM-HHHXNRCGSA-N","Average Mass":489.4,"Monoisotopic Mass":488.11707}
{"CAS":"41438-38-4","Substance Name":"Diethyl lutidinate","IUPAC Name":"Diethyl pyridine-2,4-dicarboxylate","Molecular Formula":"C11H13NO4","SMILES":"CCOC(=O)C1=CC(=NC=C1)C(=O)OCC","InChI":"InChI=1S/C11H13NO4/c1-3-15-10(13)8-5-6-12-9(7-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3","InChIKey":"MUUDQLHCIAOWPR-UHFFFAOYSA-N","Average Mass":223.228,"Monoisotopic Mass":223.08446}
{"CAS":"58581-89-8","Substance Name":"Azelastine","IUPAC Name":"4-[(4-Chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one","Molecular Formula":"C22H24ClN3O","SMILES":"CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3","InChIKey":"MBUVEWMHONZEQD-UHFFFAOYSA-N","Average Mass":381.9,"Monoisotopic Mass":381.16079}
{"CAS":"42254-80-8","Substance Name":"Methyl sodium thiosulfate","Molecular Formula":"CH3NaO3S2","SMILES":"[Na+].CSS([O-])(=O)=O","InChI":"InChI=1S/CH4O3S2.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1","InChIKey":"QYEWRRFEIVZRCZ-UHFFFAOYSA-M","Average Mass":150.14,"Monoisotopic Mass":149.94213}
{"CAS":"49606-44-2","Substance Name":"2-Oxoquazepam","IUPAC Name":"7-Chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C17H11ClF4N2O","SMILES":"FC1=CC=CC=C1C1=NCC(=O)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2","InChIKey":"YFSXBSRGIRSXAD-UHFFFAOYSA-N","Average Mass":370.73,"Monoisotopic Mass":370.0496}
{"CAS":"39742-60-4","Substance Name":"1-Phenethyl-4-piperidone","IUPAC Name":"1-(2-Phenylethyl)piperidin-4-one","Molecular Formula":"C13H17NO","SMILES":"O=C1CCN(CCC2=CC=CC=C2)CC1","InChI":"InChI=1S/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2","InChIKey":"YDJXNYNKKXZBMP-UHFFFAOYSA-N","Average Mass":203.285,"Monoisotopic Mass":203.13101}
{"CAS":"13532-37-1","Substance Name":"4-Hydroxypentanoic acid","IUPAC Name":"4-Hydroxypentanoic acid","Molecular Formula":"C5H10O3","SMILES":"CC(O)CCC(O)=O","InChI":"InChI=1S/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","InChIKey":"FMHKPLXYWVCLME-UHFFFAOYSA-N","Average Mass":118.132,"Monoisotopic Mass":118.06299}
{"CAS":"556835-30-4","Substance Name":"A-349821","Molecular Formula":"C28H35F3N2O5","SMILES":"OC(=O)C(F)(F)F.C[C@@H]1CC[C@@H](C)N1CCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)N1CCOCC1","InChI":"InChI=1S/C26H34N2O3.C2HF3O2/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27;3-2(4,5)1(6)7/h6-13,20-21H,3-5,14-19H2,1-2H3;(H,6,7)/t20-,21-;/m1./s1","InChIKey":"OHBFCJRSEWUPBT-MUCZFFFMSA-N","Average Mass":536.592,"Monoisotopic Mass":536.24981}
{"CAS":"62253-63-8","Substance Name":"Nepidermin","Molecular Formula":"C270H401N73O83S7","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O","InChI":"InChI=1S/C270H401N73O83S7/c1-24-134(19)217(262(420)293-112-201(355)298-161(69-74-205(359)360)229(387)301-160(45-35-82-286-269(279)280)228(386)333-192(119-428)255(413)307-162(68-73-198(274)352)230(388)316-176(94-141-54-64-150(350)65-55-141)241(399)304-159(44-34-81-285-268(277)278)227(385)325-186(105-212(373)374)248(406)313-169(87-127(5)6)235(393)302-158(43-31-33-80-272)226(384)318-179(97-144-108-289-156-41-29-27-39-153(144)156)243(401)319-178(96-143-107-288-155-40-28-26-38-152(143)155)242(400)305-164(71-76-207(363)364)231(389)312-170(88-128(7)8)236(394)310-167(267(425)426)46-36-83-287-270(281)282)341-250(408)174(92-139-50-60-148(348)61-51-139)300-203(357)113-292-261(419)214(131(13)14)340-264(422)216(133(17)18)339-259(417)195(122-431)335-246(404)182(101-200(276)354)322-257(415)191(118-427)332-220(378)137(22)297-234(392)175(93-140-52-62-149(349)63-53-140)315-225(383)157(42-30-32-79-271)303-247(405)185(104-211(371)372)326-237(395)168(86-126(3)4)311-219(377)136(21)296-224(382)163(70-75-206(361)362)309-265(423)218(135(20)25-2)342-251(409)177(95-142-56-66-151(351)67-57-142)317-233(391)166(78-85-433-23)308-256(414)194(121-430)336-263(421)215(132(15)16)338-204(358)114-291-223(381)184(103-210(369)370)323-244(402)180(98-145-109-283-124-294-145)320-238(396)171(89-129(9)10)314-258(416)193(120-429)334-240(398)173(91-138-48-58-147(347)59-49-138)299-202(356)111-290-222(380)183(102-209(367)368)324-245(403)181(99-146-110-284-125-295-146)321-254(412)190(117-346)330-239(397)172(90-130(11)12)328-260(418)197-47-37-84-343(197)266(424)196(123-432)337-232(390)165(72-77-208(365)366)306-252(410)189(116-345)331-249(407)187(106-213(375)376)327-253(411)188(115-344)329-221(379)154(273)100-199(275)353/h26-29,38-41,48-67,107-110,124-137,154,157-197,214-218,288-289,344-351,427-432H,24-25,30-37,42-47,68-106,111-123,271-273H2,1-23H3,(H2,274,352)(H2,275,353)(H2,276,354)(H,283,294)(H,284,295)(H,290,380)(H,291,381)(H,292,419)(H,293,420)(H,296,382)(H,297,392)(H,298,355)(H,299,356)(H,300,357)(H,301,387)(H,302,393)(H,303,405)(H,304,399)(H,305,400)(H,306,410)(H,307,413)(H,308,414)(H,309,423)(H,310,394)(H,311,377)(H,312,389)(H,313,406)(H,314,416)(H,315,383)(H,316,388)(H,317,391)(H,318,384)(H,319,401)(H,320,396)(H,321,412)(H,322,415)(H,323,402)(H,324,403)(H,325,385)(H,326,395)(H,327,411)(H,328,418)(H,329,379)(H,330,397)(H,331,407)(H,332,378)(H,333,386)(H,334,398)(H,335,404)(H,336,421)(H,337,390)(H,338,358)(H,339,417)(H,340,422)(H,341,408)(H,342,409)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H,371,372)(H,373,374)(H,375,376)(H,425,426)(H4,277,278,285)(H4,279,280,286)(H4,281,282,287)/t134-,135-,136-,137-,154-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,214-,215-,216-,217-,218-/m0/s1","InChIKey":"GVUGOAYIVIDWIO-UFWWTJHBSA-N","Average Mass":6222.03,"Monoisotopic Mass":6217.74465}
{"CAS":"198481-32-2","Substance Name":"Bazedoxifene","IUPAC Name":"1-({4-[2-(Azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol","Molecular Formula":"C30H34N2O3","SMILES":"CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1","InChI":"InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3","InChIKey":"UCJGJABZCDBEDK-UHFFFAOYSA-N","Average Mass":470.613,"Monoisotopic Mass":470.25694}
{"CAS":"16941-12-1","Substance Name":"Chloroplatinic acid","IUPAC Name":"Platinum(4+) hydrogen chloride (1/2/6)","Molecular Formula":"Cl6H2Pt","SMILES":"[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Pt+4]","InChI":"InChI=1S/6ClH.Pt/h6*1H;/q;;;;;;+4/p-4","InChIKey":"GBFHNZZOZWQQPA-UHFFFAOYSA-J","Average Mass":409.8,"Monoisotopic Mass":406.79356}
{"CAS":"80410-36-2","Substance Name":"Fezolamine","IUPAC Name":"3-(3,4-Diphenyl-1H-pyrazol-1-yl)-N,N-dimethylpropan-1-amine","Molecular Formula":"C20H23N3","SMILES":"CN(C)CCCN1C=C(C(=N1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H23N3/c1-22(2)14-9-15-23-16-19(17-10-5-3-6-11-17)20(21-23)18-12-7-4-8-13-18/h3-8,10-13,16H,9,14-15H2,1-2H3","InChIKey":"NELSQLPTEWCHQW-UHFFFAOYSA-N","Average Mass":305.425,"Monoisotopic Mass":305.1892}
{"CAS":"542-69-8","Substance Name":"1-Iodobutane","IUPAC Name":"1-Iodobutane","Molecular Formula":"C4H9I","SMILES":"CCCCI","InChI":"InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3","InChIKey":"KMGBZBJJOKUPIA-UHFFFAOYSA-N","Average Mass":184.02,"Monoisotopic Mass":183.9749}
{"CAS":"94-62-2","Substance Name":"Piperine","IUPAC Name":"(2E,4E)-5-(2H-1,3-Benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one","Molecular Formula":"C17H19NO3","SMILES":"O=C(\\C=C\\C=C\\C1=CC=C2OCOC2=C1)N1CCCCC1","InChI":"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+","InChIKey":"MXXWOMGUGJBKIW-YPCIICBESA-N","Average Mass":285.343,"Monoisotopic Mass":285.13649}
{"CAS":"7783-56-4","Substance Name":"Antimony trifluoride","IUPAC Name":"Trifluorostibane","Molecular Formula":"F3Sb","SMILES":"F[Sb](F)F","InChI":"InChI=1S/3FH.Sb/h3*1H;/q;;;+3/p-3","InChIKey":"GUNJVIDCYZYFGV-UHFFFAOYSA-K","Average Mass":178.755,"Monoisotopic Mass":177.89902}
{"CAS":"15183-13-8","Substance Name":"1-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-propanamine","IUPAC Name":"1-(4,7-Dimethoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C12H17NO4","SMILES":"COC1=CC(CC(C)N)=C(OC)C2=C1OCO2","InChI":"InChI=1/C12H17NO4/c1-7(13)4-8-5-9(14-2)11-12(10(8)15-3)17-6-16-11/h5,7H,4,6,13H2,1-3H3","InChIKey":"GRGRGLVMGTVCNZ-UHFFFAOYSA-N","Average Mass":239.271,"Monoisotopic Mass":239.11576}
{"CAS":"89303-63-9","Substance Name":"Atiprosin","Molecular Formula":"C20H29N3","SMILES":"[H][C@]12CCN3C4=C(C=CC=C4)C(C)=C3[C@]1([H])N(CC)CCN2C(C)C","InChI":"InChI=1S/C20H29N3/c1-5-21-12-13-22(14(2)3)18-10-11-23-17-9-7-6-8-16(17)15(4)19(23)20(18)21/h6-9,14,18,20H,5,10-13H2,1-4H3/t18-,20+/m0/s1","InChIKey":"WXNVFYIBELASJW-AZUAARDMSA-N","Average Mass":311.473,"Monoisotopic Mass":311.23615}
{"CAS":"1318-23-6","Substance Name":"Boehmite","IUPAC Name":"Aluminium hydroxide oxide (1/1/1)","Molecular Formula":"AlHO2","SMILES":"[OH-].[O--].[Al+3]","InChI":"InChI=1S/Al.H2O.O/h;1H2;/q+3;;-2/p-1","InChIKey":"VXAUWWUXCIMFIM-UHFFFAOYSA-M","Average Mass":59.988,"Monoisotopic Mass":59.97919}
{"CAS":"69756-53-2","Substance Name":"Halofantrine","IUPAC Name":"3-(Dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol","Molecular Formula":"C26H30Cl2F3NO","SMILES":"CCCCN(CCCC)CCC(O)C1=CC2=C(C=C(Cl)C=C2Cl)C2=C1C=CC(=C2)C(F)(F)F","InChI":"InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3","InChIKey":"FOHHNHSLJDZUGQ-UHFFFAOYSA-N","Average Mass":500.43,"Monoisotopic Mass":499.16566}
{"CAS":"33708-72-4","Substance Name":"Pachypodol","IUPAC Name":"5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O7","SMILES":"COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3","InChIKey":"KQFUXLQBMQGNRT-UHFFFAOYSA-N","Average Mass":344.319,"Monoisotopic Mass":344.0896}
{"CAS":"13766-47-7","Substance Name":"Tungsten(IV) fluoride","IUPAC Name":"Tungsten(4+) tetrafluoride","Molecular Formula":"F4W","SMILES":"F[W](F)(F)F","InChI":"InChI=1S/4FH.W/h4*1H;/q;;;;+4/p-4","InChIKey":"XRXPBLNWIMLYNO-UHFFFAOYSA-J","Average Mass":259.83,"Monoisotopic Mass":259.94454}
{"CAS":"2782-91-4","Substance Name":"1,1,3,3-Tetramethyl-2-thiourea","IUPAC Name":"N,N,N',N'-Tetramethylthiourea","Molecular Formula":"C5H12N2S","SMILES":"CN(C)C(=S)N(C)C","InChI":"InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3","InChIKey":"MNOILHPDHOHILI-UHFFFAOYSA-N","Average Mass":132.23,"Monoisotopic Mass":132.07212}
{"CAS":"475-31-0","Substance Name":"Glycocholic acid","Molecular Formula":"C26H43NO6","SMILES":"C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","InChI":"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1","InChIKey":"RFDAIACWWDREDC-FRVQLJSFSA-N","Average Mass":465.631,"Monoisotopic Mass":465.30904}
{"CAS":"82-76-8","Substance Name":"8-Anilino-1-naphthalenesulfonic acid","IUPAC Name":"8-Anilinonaphthalene-1-sulfonic acid","Molecular Formula":"C16H13NO3S","SMILES":"OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12","InChI":"InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)","InChIKey":"FWEOQOXTVHGIFQ-UHFFFAOYSA-N","Average Mass":299.34,"Monoisotopic Mass":299.06161}
{"CAS":"24305-27-9","Substance Name":"TSH-releasing hormone","IUPAC Name":"5-Oxo-L-prolyl-L-histidyl-L-prolinamide","Molecular Formula":"C16H22N6O4","SMILES":"[H]C(CC1=CN=CN1)(NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N1CCC[C@@]1([H])C(N)=O","InChI":"InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1","InChIKey":"XNSAINXGIQZQOO-SRVKXCTJSA-N","Average Mass":362.39,"Monoisotopic Mass":362.17025}
{"CAS":"85536-03-4","Substance Name":"Chlorophyllins"}
{"CAS":"2353-33-5","Substance Name":"Decitabine","IUPAC Name":"4-Amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one","Molecular Formula":"C8H12N4O4","SMILES":"NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1","InChI":"InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1","InChIKey":"XAUDJQYHKZQPEU-KVQBGUIXSA-N","Average Mass":228.208,"Monoisotopic Mass":228.08586}
{"CAS":"123-56-8","Substance Name":"Succinimide","IUPAC Name":"Pyrrolidine-2,5-dione","Molecular Formula":"C4H5NO2","SMILES":"O=C1CCC(=O)N1","InChI":"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)","InChIKey":"KZNICNPSHKQLFF-UHFFFAOYSA-N","Average Mass":99.089,"Monoisotopic Mass":99.03203}
{"CAS":"486-25-9","Substance Name":"9-Fluorenone","IUPAC Name":"9H-Fluoren-9-one","Molecular Formula":"C13H8O","SMILES":"O=C1C2=CC=CC=C2C2=CC=CC=C12","InChI":"InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H","InChIKey":"YLQWCDOCJODRMT-UHFFFAOYSA-N","Average Mass":180.206,"Monoisotopic Mass":180.05751}
{"CAS":"5978-95-0","Substance Name":"D-​Idose","IUPAC Name":"D-Idose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1","InChIKey":"GZCGUPFRVQAUEE-ZXXMMSQZSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"1303-61-3","Substance Name":"Gold sulfide (Au2S3)"}
{"CAS":"631-69-6","Substance Name":"beta-Boswellic acid","IUPAC Name":"3alpha-Hydroxyurs-12-en-24-oic acid","Molecular Formula":"C30H48O3","SMILES":"C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C","InChI":"InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1","InChIKey":"NBGQZFQREPIKMG-PONOSELZSA-N","Average Mass":456.711,"Monoisotopic Mass":456.36034}
{"CAS":"68876-77-7","Substance Name":"Saccharomyces cerevisiae"}
{"CAS":"75567-37-2","Substance Name":"3-Ingenyl angelate","Molecular Formula":"C25H34O6","SMILES":"[H][C@@]12C[C@@]([H])(C)[C@]34C=C(C)[C@]([H])(OC(=O)C(\\C)=C/C)[C@@]3(O)[C@]([H])(O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C","InChI":"InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1","InChIKey":"VDJHFHXMUKFKET-WDUFCVPESA-N","Average Mass":430.541,"Monoisotopic Mass":430.23554}
{"CAS":"2244-16-8","Substance Name":"d-Carvone","IUPAC Name":"(5S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one","Molecular Formula":"C10H14O","SMILES":"CC(=C)[C@H]1CC=C(C)C(=O)C1","InChI":"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1","InChIKey":"ULDHMXUKGWMISQ-VIFPVBQESA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"116476-13-2","Substance Name":"Semotiadil","IUPAC Name":"(2R)-2-(2-{3-[{2-[(2H-1,3-Benzodioxol-5-yl)oxy]ethyl}(methyl)amino]propoxy}-5-methoxyphenyl)-4-methyl-2H-1,4-benzothiazin-3(4H)-one","Molecular Formula":"C29H32N2O6S","SMILES":"COC1=CC([C@H]2SC3=CC=CC=C3N(C)C2=O)=C(OCCCN(C)CCOC2=CC3=C(OCO3)C=C2)C=C1","InChI":"InChI=1/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3/t28-/s2","InChIKey":"RKXVEXUAWGRFNP-DKKPLQGMNA-N","Average Mass":536.64,"Monoisotopic Mass":536.19811}
{"CAS":"61869-07-6","Substance Name":"[2-(Iodomethyl)-1,3-dioxolan-4-yl]methanol","IUPAC Name":"[2-(Iodomethyl)-1,3-dioxolan-4-yl]methanol","Molecular Formula":"C5H9IO3","SMILES":"OCC1COC(CI)O1","InChI":"InChI=1/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2","InChIKey":"NEIPZWZQHXCYDV-UHFFFAOYSA-N","Average Mass":244.028,"Monoisotopic Mass":243.95964}
{"CAS":"1189131-51-8","Substance Name":"Balsaminol A","IUPAC Name":"(1S,4S,7S,10S,23R)-9alpha,10,14-Trimethyl-8beta-4,9-cyclo-9,10-secocholesta-5,24-diene-1,7,19,23-tetrol","Molecular Formula":"C30H50O4","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](O)C=C4[C@@]([H])(CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C)[C@H](C)C[C@@H](O)C=C(C)C","InChI":"InChI=1S/C30H50O4/c1-18(2)14-20(32)15-19(3)21-10-11-30(7)26-24(33)16-23-22(8-9-25(34)28(23,5)17-31)27(26,4)12-13-29(21,30)6/h14,16,19-22,24-26,31-34H,8-13,15,17H2,1-7H3/t19-,20+,21-,22-,24+,25+,26-,27+,28-,29-,30+/m1/s1","InChIKey":"AVFNYXHRDYAHNF-HEVJPHJFSA-N","Average Mass":474.726,"Monoisotopic Mass":474.37091}
{"CAS":"504-15-4","Substance Name":"1,3-Dihydroxy-5-methylbenzene","IUPAC Name":"5-Methylbenzene-1,3-diol","Molecular Formula":"C7H8O2","SMILES":"CC1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","InChIKey":"OIPPWFOQEKKFEE-UHFFFAOYSA-N","Average Mass":124.139,"Monoisotopic Mass":124.05243}
{"CAS":"302841-89-0","Substance Name":"Ro67-4853","IUPAC Name":"Butyl (9H-xanthene-9-carbonyl)carbamate","Molecular Formula":"C19H19NO4","SMILES":"CCCCOC(=O)NC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12","InChI":"InChI=1S/C19H19NO4/c1-2-3-12-23-19(22)20-18(21)17-13-8-4-6-10-15(13)24-16-11-7-5-9-14(16)17/h4-11,17H,2-3,12H2,1H3,(H,20,21,22)","InChIKey":"RQBUXEUMZZQUFY-UHFFFAOYSA-N","Average Mass":325.364,"Monoisotopic Mass":325.13141}
{"CAS":"73-22-3","Substance Name":"L-Tryptophan","IUPAC Name":"L-Tryptophan","Molecular Formula":"C11H12N2O2","SMILES":"N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O","InChI":"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","InChIKey":"QIVBCDIJIAJPQS-VIFPVBQESA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"207306-50-1","Substance Name":"6,7-Dihydro-3-[(2-hydroxyethyl)thio]-6,6-dimethyl-1-(2-thiazolyl)benzo[c]thiophen-4(5H)-one","IUPAC Name":"3-[(2-Hydroxyethyl)sulfanyl]-6,6-dimethyl-1-(1,3-thiazol-2-yl)-6,7-dihydro-2-benzothiophen-4(5H)-one","Molecular Formula":"C15H17NO2S3","SMILES":"CC1(C)CC2=C(SC(SCCO)=C2C(=O)C1)C1=NC=CS1","InChI":"InChI=1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3","InChIKey":"QILRYFCEXLFIDS-UHFFFAOYSA-N","Average Mass":339.49,"Monoisotopic Mass":339.04214}
{"CAS":"7664-38-2","Substance Name":"Phosphoric acid","IUPAC Name":"Phosphoric acid","Molecular Formula":"H3O4P","SMILES":"OP(O)(O)=O","InChI":"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)","InChIKey":"NBIIXXVUZAFLBC-UHFFFAOYSA-N","Average Mass":97.994,"Monoisotopic Mass":97.9769}
{"CAS":"504-20-1","Substance Name":"Phorone","IUPAC Name":"2,6-Dimethylhepta-2,5-dien-4-one","Molecular Formula":"C9H14O","SMILES":"CC(C)=CC(=O)C=C(C)C","InChI":"InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3","InChIKey":"MTZWHHIREPJPTG-UHFFFAOYSA-N","Average Mass":138.21,"Monoisotopic Mass":138.10447}
{"CAS":"29700-22-9","Substance Name":"Oxyresveratrol","Molecular Formula":"C14H12O4","SMILES":"OC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C(O)=C1","InChI":"InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+","InChIKey":"PDHAOJSHSJQANO-OWOJBTEDSA-N","Average Mass":244.246,"Monoisotopic Mass":244.07356}
{"CAS":"13709-31-4","Substance Name":"Vanadium(V) oxytrifluoride","Molecular Formula":"F3OV","SMILES":"F[V](F)(F)=O","InChI":"InChI=1S/3FH.O.V/h3*1H;;/q;;;;+3/p-3","InChIKey":"FXGIDXZUDLFPLD-UHFFFAOYSA-K","Average Mass":123.936,"Monoisotopic Mass":123.93408}
{"CAS":"868-54-2","Substance Name":"2-Amino-1,1,3-tricyanopropene","IUPAC Name":"2-Aminoprop-1-ene-1,1,3-tricarbonitrile","Molecular Formula":"C6H4N4","SMILES":"NC(CC#N)=C(C#N)C#N","InChI":"InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2","InChIKey":"BNHGNFYPZNDLAF-UHFFFAOYSA-N","Average Mass":132.126,"Monoisotopic Mass":132.0436}
{"CAS":"302-30-7","Substance Name":"Toxiferine","IUPAC Name":"[1S,3aS,9(9a)Z,10S,11aS,12S,14aS,19aS,20(20a)Z,20bS,21S,22aS,23E,26E]-23,26-Bis(2-hydroxyethylidene)-1,12-dimethyl-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo\n[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium","Molecular Formula":"C40H46N4O2","SMILES":"[H][C@@]12C[C@@]3([H])\\C(C[N@+]1(C)CC[C@@]21C2=CC=CC=C2N2\\C=C4/[C@]5([H])N(\\C=C3/[C@@]12[H])C1=CC=CC=C1[C@@]51CC[N@@+]2(C)C\\C(=C\\CO)[C@]4([H])C[C@@]12[H])=C/CO","InChI":"InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1","InChIKey":"IIYHWTVUYIYKKG-QQRSFBQTSA-N","Average Mass":614.833,"Monoisotopic Mass":614.36098}
{"CAS":"41826-92-0","Substance Name":"Trepibutone","IUPAC Name":"4-Oxo-4-(2,4,5-triethoxyphenyl)butanoic acid","Molecular Formula":"C16H22O6","SMILES":"CCOC1=CC(OCC)=C(C=C1OCC)C(=O)CCC(O)=O","InChI":"InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)","InChIKey":"YPTFHLJNWSJXKG-UHFFFAOYSA-N","Average Mass":310.346,"Monoisotopic Mass":310.14164}
{"CAS":"148439-46-7","Substance Name":"Communesine B","IUPAC Name":"(2E,4E)-1-[(3aR,8aR,13bR,16aS,17S)-17-[(2R)-3,3-Dimethyloxiran-2-yl]-9-methyl-2,3,8a,9,14,15-hexahydro-8H-13,16-methanobenzo[c]indolo[3,2-j]pyrrolo[3,2-e][2,6]naphthyridin-1(16aH)-yl]hexa-2,4-dien-1-o\nne","Molecular Formula":"C32H36N4O2","SMILES":"[H][C@@]1(OC1(C)C)[C@@]1([H])N2CC[C@]34C5=C1C=CC=C5N(C)[C@@]3([H])NC1=CC=CC=C1[C@]41CCN(C(=O)\\C=C\\C=C\\C)[C@]21[H]","InChI":"InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27+,28+,29+,31-,32-/m0/s1","InChIKey":"XZFSMUXVAYCHFO-RPCCRITPSA-N","Average Mass":508.666,"Monoisotopic Mass":508.28383}
{"CAS":"148372-04-7","Substance Name":"GTS-21","Molecular Formula":"C19H20N2O2","SMILES":"COC1=CC=C(\\C=C2/CCCN=C2C2=CC=CN=C2)C(OC)=C1","InChI":"InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+","InChIKey":"RPYWXZCFYPVCNQ-RVDMUPIBSA-N","Average Mass":308.381,"Monoisotopic Mass":308.15248}
{"CAS":"174627-56-6","Substance Name":"L 759656","Molecular Formula":"C26H40O2","SMILES":"[H][C@@]12CC(=C)CC[C@@]1([H])C(C)(C)OC1=C2C(OC)=CC(=C1)C(C)(C)CCCCCC","InChI":"InChI=1S/C26H40O2/c1-8-9-10-11-14-25(3,4)19-16-22(27-7)24-20-15-18(2)12-13-21(20)26(5,6)28-23(24)17-19/h16-17,20-21H,2,8-15H2,1,3-7H3/t20-,21-/m1/s1","InChIKey":"BJIIKHXAZBTGLF-NHCUHLMSSA-N","Average Mass":384.604,"Monoisotopic Mass":384.30283}
{"CAS":"12140-58-8","Substance Name":"Gallium hydride (Ga2H6)","Molecular Formula":"Ga2H6","SMILES":"[H][Ga]1([H])[H][Ga]([H])([H])[H]1","InChI":"InChI=1S/2Ga.6H","InChIKey":"GFQCQFDOQMRGIQ-UHFFFAOYSA-N","Average Mass":145.494,"Monoisotopic Mass":143.8981}
{"CAS":"61270-58-4","Substance Name":"Cefonicid","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C18H18N6O8S3","SMILES":"O[C@@H](C(=O)N[C@H]1[C@H]2SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N2C1=O)C(O)=O)C1=CC=CC=C1","InChI":"InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1","InChIKey":"DYAIAHUQIPBDIP-AXAPSJFSSA-N","Average Mass":542.56,"Monoisotopic Mass":542.03482}
{"CAS":"137099-09-3","Substance Name":"1,3-Diisopropyl-1-((4-methyl-3-oxo-4-aza-5alpha-androstan-17beta-yl)carbonyl)urea","Molecular Formula":"C27H45N3O3","SMILES":"[H][C@@]12CC[C@H](C(=O)N(C(C)C)C(=O)NC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])N(C)C(=O)CC[C@]12C","InChI":"InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1","InChIKey":"WMPQMBUXZHMEFZ-YJPJVVPASA-N","Average Mass":459.675,"Monoisotopic Mass":459.34609}
{"CAS":"948-65-2","Substance Name":"1H-Indole, 2-phenyl-","IUPAC Name":"2-Phenyl-1H-indole","Molecular Formula":"C14H11N","SMILES":"N1C2=CC=CC=C2C=C1C1=CC=CC=C1","InChI":"InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H","InChIKey":"KLLLJCACIRKBDT-UHFFFAOYSA-N","Average Mass":193.249,"Monoisotopic Mass":193.08915}
{"CAS":"48076-74-0","Substance Name":"N alpha-Lauroyl-L-arginine ethyl ester","IUPAC Name":"Ethyl N~5~-(diaminomethylidene)-N~2~-dodecanoyl-L-ornithinate","Molecular Formula":"C20H40N4O3","SMILES":"CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC","InChI":"InChI=1S/C20H40N4O3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23)/t17-/m0/s1","InChIKey":"XJTMYVOVQZMMKX-KRWDZBQOSA-N","Average Mass":384.565,"Monoisotopic Mass":384.31004}
{"CAS":"126-29-4","Substance Name":"Violaxanthin","IUPAC Name":"(3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-Tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol","Molecular Formula":"C40H56O4","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C","InChI":"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1","InChIKey":"SZCBXWMUOPQSOX-WVJDLNGLSA-N","Average Mass":600.884,"Monoisotopic Mass":600.41786}
{"CAS":"200815-37-8","Substance Name":"Phenylahistin","Molecular Formula":"C20H22N4O2","SMILES":"CC(C)(C=C)C1=C(\\C=C2/NC(=O)[C@H](CC3=CC=CC=C3)NC2=O)N=CN1","InChI":"InChI=1S/C20H22N4O2/c1-4-20(2,3)17-14(21-12-22-17)11-16-19(26)23-15(18(25)24-16)10-13-8-6-5-7-9-13/h4-9,11-12,15H,1,10H2,2-3H3,(H,21,22)(H,23,26)(H,24,25)/b16-11-/t15-/m0/s1","InChIKey":"GWMHBVLPNWHWGW-CNYBTUBUSA-N","Average Mass":350.422,"Monoisotopic Mass":350.17428}
{"CAS":"125224-28-4","Substance Name":"24-Propylcholestane","IUPAC Name":"(1R,3aS,3bR,9aS,9bS,11aR)-9a,11a-Dimethyl-1-[(2R)-5-(propan-2-yl)octan-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthrene (non-preferred name)","Molecular Formula":"C30H54","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(CCC)C(C)C","InChI":"InChI=1S/C30H54/c1-7-10-23(21(2)3)13-12-22(4)26-16-17-27-25-15-14-24-11-8-9-19-29(24,5)28(25)18-20-30(26,27)6/h21-28H,7-20H2,1-6H3/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1","InChIKey":"IVTLFEDUWFUUTN-WHCWVIOUSA-N","Average Mass":414.762,"Monoisotopic Mass":414.42255}
{"CAS":"1450-14-2","Substance Name":"Disilane, hexamethyl-","IUPAC Name":"Hexamethyldisilane","Molecular Formula":"C6H18Si2","SMILES":"C[Si](C)(C)[Si](C)(C)C","InChI":"InChI=1S/C6H18Si2/c1-7(2,3)8(4,5)6/h1-6H3","InChIKey":"NEXSMEBSBIABKL-UHFFFAOYSA-N","Average Mass":146.38,"Monoisotopic Mass":146.0947}
{"CAS":"83846-86-0","Substance Name":"9H-Thioxanthen-9-one, 4-(1-methylethyl)-","IUPAC Name":"4-(Propan-2-yl)-9H-thioxanthen-9-one","Molecular Formula":"C16H14OS","SMILES":"CC(C)C1=CC=CC2=C1SC1=CC=CC=C1C2=O","InChI":"InChI=1S/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3","InChIKey":"IKVYHNPVKUNCJM-UHFFFAOYSA-N","Average Mass":254.35,"Monoisotopic Mass":254.07654}
{"CAS":"91-64-5","Substance Name":"Coumarin","IUPAC Name":"2H-1-Benzopyran-2-one","Molecular Formula":"C9H6O2","SMILES":"O=C1OC2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","InChIKey":"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","Average Mass":146.145,"Monoisotopic Mass":146.03678}
{"CAS":"83646-86-0","Substance Name":"(3S,3aS,9aS,9bS)-3-(Acetyloxy)-6-ethyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-3a-methyl-7H-benz[e]inden-7-one","IUPAC Name":"(3S,3aS,9aS,9bS)-6-Ethyl-3a-methyl-7-oxo-2,3,3a,4,5,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl acetate","Molecular Formula":"C18H26O3","SMILES":"[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CCC1=C(CC)C(=O)CC[C@@]21[H]","InChI":"InChI=1S/C18H26O3/c1-4-12-13-9-10-18(3)15(14(13)5-7-16(12)20)6-8-17(18)21-11(2)19/h14-15,17H,4-10H2,1-3H3/t14-,15+,17+,18+/m1/s1","InChIKey":"JDLUQDYTLSPFGS-FZCLSBEQSA-N","Average Mass":290.403,"Monoisotopic Mass":290.1882}
{"CAS":"81447-80-5","Substance Name":"(+/-)-Diprafenone","IUPAC Name":"1-(2-{2-Hydroxy-3-[(2-methylbutan-2-yl)amino]propoxy}phenyl)-3-phenylpropan-1-one","Molecular Formula":"C23H31NO3","SMILES":"CCC(C)(C)NCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1","InChI":"InChI=1S/C23H31NO3/c1-4-23(2,3)24-16-19(25)17-27-22-13-9-8-12-20(22)21(26)15-14-18-10-6-5-7-11-18/h5-13,19,24-25H,4,14-17H2,1-3H3","InChIKey":"VDKMYSMWQCFYBQ-UHFFFAOYSA-N","Average Mass":369.505,"Monoisotopic Mass":369.23039}
{"CAS":"52-39-1","Substance Name":"Aldosterone","IUPAC Name":"11beta,21-Dihydroxy-3,20-dioxopregn-4-en-18-al","Molecular Formula":"C21H28O5","SMILES":"[H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O","InChI":"InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1","InChIKey":"PQSUYGKTWSAVDQ-ZVIOFETBSA-N","Average Mass":360.45,"Monoisotopic Mass":360.19367}
{"CAS":"82564-34-9","Substance Name":"Epoxyagroclavine","IUPAC Name":"6,8alpha-Dimethyl-9beta,10beta-8,9-epoxyergoline","Molecular Formula":"C16H18N2O","SMILES":"[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@]1([H])[C@H]1O[C@@]1(C)CN2C","InChI":"InChI=1S/C16H18N2O/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3/t12-,14+,15-,16+/m1/s1","InChIKey":"WASFVUNJIDBCHV-BVUBDWEXSA-N","Average Mass":254.333,"Monoisotopic Mass":254.14191}
{"CAS":"82657-23-6","Substance Name":"U-47700","IUPAC Name":"3,4-Dichloro-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide","Molecular Formula":"C16H22Cl2N2O","SMILES":"CN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1","InChIKey":"JGPNMZWFVRQNGU-HUUCEWRRSA-N","Average Mass":329.27,"Monoisotopic Mass":328.11092}
{"CAS":"133101-16-3","Substance Name":"Variecolin","Molecular Formula":"C25H36O2","SMILES":"[H][C@@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)=C)[C@@]4([H])[C@]3([H])C\\C=C(C=O)/[C@]1([H])C(=O)C[C@@H]2C","InChI":"InChI=1S/C25H36O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,14,16,18-20,22-23H,1,7-13H2,2-5H3/b17-6-/t16-,18+,19-,20-,22-,23-,24-,25+/m0/s1","InChIKey":"XAYQASOMEVLRKN-NOJNFTMQSA-N","Average Mass":368.561,"Monoisotopic Mass":368.27153}
{"CAS":"10361-92-9","Substance Name":"Yttrium chloride","IUPAC Name":"Yttrium trichloride","Molecular Formula":"Cl3Y","SMILES":"[Cl-].[Cl-].[Cl-].[Y+3]","InChI":"InChI=1S/3ClH.Y/h3*1H;/q;;;+3/p-3","InChIKey":"PCMOZDDGXKIOLL-UHFFFAOYSA-K","Average Mass":195.26,"Monoisotopic Mass":193.8124}
{"CAS":"86-14-6","Substance Name":"3-Diethylamino-1,1-di-(2'-thienyl)-1-butene","IUPAC Name":"N,N-Diethyl-4,4-di(thiophen-2-yl)but-3-en-2-amine","Molecular Formula":"C16H21NS2","SMILES":"CCN(CC)C(C)C=C(C1=CC=CS1)C1=CC=CS1","InChI":"InChI=1/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3","InChIKey":"CBYWMRHUUVRIAF-UHFFFAOYSA-N","Average Mass":291.47,"Monoisotopic Mass":291.11154}
{"CAS":"19138-68-2","Substance Name":"Covellite (CuS)","IUPAC Name":"(Sulfido)copper","Molecular Formula":"CuS","SMILES":"S=[Cu]","InChI":"InChI=1S/Cu.S","InChIKey":"BWFPGXWASODCHM-UHFFFAOYSA-N","Average Mass":95.61,"Monoisotopic Mass":94.90167}
{"CAS":"491-54-3","Substance Name":"Kaempferide","IUPAC Name":"3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O6","SMILES":"COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O","InChI":"InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3","InChIKey":"SQFSKOYWJBQGKQ-UHFFFAOYSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"7783-59-7","Substance Name":"Lead tetrafluoride","IUPAC Name":"Tetrafluoroplumbane","Molecular Formula":"F4Pb","SMILES":"F[Pb](F)(F)F","InChI":"InChI=1S/4FH.Pb/h4*1H;/q;;;;+4/p-4","InChIKey":"YAFKGUAJYKXPDI-UHFFFAOYSA-J","Average Mass":283.2,"Monoisotopic Mass":283.97027}
{"CAS":"10206-89-0","Substance Name":"4-Phenylbicyclo[2.2.2]octan-1-amine","IUPAC Name":"4-Phenylbicyclo[2.2.2]octan-1-amine","Molecular Formula":"C14H19N","SMILES":"NC12CCC(CC1)(CC2)C1=CC=CC=C1","InChI":"InChI=1S/C14H19N/c15-14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-5H,6-11,15H2","InChIKey":"JXMVQBDHMBOHDH-UHFFFAOYSA-N","Average Mass":201.313,"Monoisotopic Mass":201.15175}
{"CAS":"906673-24-3","Substance Name":"AN2728","IUPAC Name":"4-[(1-Hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile","Molecular Formula":"C14H10BNO3","SMILES":"OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2","InChI":"InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2","InChIKey":"USZAGAREISWJDP-UHFFFAOYSA-N","Average Mass":251.05,"Monoisotopic Mass":251.07537}
{"CAS":"506-32-1","Substance Name":"Arachidonic acid","IUPAC Name":"(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid","Molecular Formula":"C20H32O2","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","InChIKey":"YZXBAPSDXZZRGB-DOFZRALJSA-N","Average Mass":304.474,"Monoisotopic Mass":304.24023}
{"CAS":"50-07-7","Substance Name":"Mitomycin C","IUPAC Name":"[(1aS,8S,8aR,8bS)-6-Amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate","Molecular Formula":"C15H18N4O5","SMILES":"CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O","InChI":"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1","InChIKey":"NWIBSHFKIJFRCO-WUDYKRTCSA-N","Average Mass":334.332,"Monoisotopic Mass":334.12772}
{"CAS":"NOCAS_1337146","Substance Name":"4'-Hydroxynorendoxifen","Molecular Formula":"C24H25NO3","SMILES":"CC\\C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+","InChIKey":"VYSGWFCGFKTGQC-WCWDXBQESA-N","Average Mass":375.468,"Monoisotopic Mass":375.18344}
{"CAS":"75-26-3","Substance Name":"2-Bromopropane","IUPAC Name":"2-Bromopropane","Molecular Formula":"C3H7Br","SMILES":"CC(C)Br","InChI":"InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3","InChIKey":"NAMYKGVDVNBCFQ-UHFFFAOYSA-N","Average Mass":122.993,"Monoisotopic Mass":121.97311}
{"CAS":"623-37-0","Substance Name":"3-Hexanol","IUPAC Name":"Hexan-3-ol","Molecular Formula":"C6H14O","SMILES":"CCCC(O)CC","InChI":"InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3","InChIKey":"ZOCHHNOQQHDWHG-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"10049-17-9","Substance Name":"Rhenium fluoride (ReF6), (OC-6-11)-","IUPAC Name":"Rhenium(6+) hexafluoride","Molecular Formula":"F6Re","SMILES":"F[Re](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Re/h6*1H;/q;;;;;;+6/p-6","InChIKey":"YUCDNKHFHNORTO-UHFFFAOYSA-H","Average Mass":300.197,"Monoisotopic Mass":300.94617}
{"CAS":"219766-25-3","Substance Name":"ANA 12","Molecular Formula":"C22H21N3O3S","SMILES":"O=C(NC1=C(C=CC=C1)C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S1","InChI":"InChI=1/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)","InChIKey":"TUSCYCAIGRVBMD-UHFFFAOYNA-N","Average Mass":407.49,"Monoisotopic Mass":407.13036}
{"CAS":"494-47-3","Substance Name":"Hydrofuramide","IUPAC Name":"(E,E)-N,N'-[(Furan-2-yl)methylene]bis[1-(furan-2-yl)methanimine]","Molecular Formula":"C15H12N2O3","SMILES":"O1C=CC=C1\\C=N\\C(\\N=C\\C1=CC=CO1)C1=CC=CO1","InChI":"InChI=1S/C15H12N2O3/c1-4-12(18-7-1)10-16-15(14-6-3-9-20-14)17-11-13-5-2-8-19-13/h1-11,15H/b16-10+,17-11+","InChIKey":"CYGDSXFTXXFMNI-OTYYAQKOSA-N","Average Mass":268.272,"Monoisotopic Mass":268.08479}
{"CAS":"545-22-2","Substance Name":"Dammarane","IUPAC Name":"(17R)-14beta-Dammarane","Molecular Formula":"C30H54","SMILES":"[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C","InChI":"InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29+,30-/m1/s1","InChIKey":"OORMXZNMRWBSTK-XYCZMWNLSA-N","Average Mass":414.762,"Monoisotopic Mass":414.42255}
{"CAS":"15790-91-7","Substance Name":"(Z)-2-decenoic acid","IUPAC Name":"(2Z)-Dec-2-enoic acid","Molecular Formula":"C10H18O2","SMILES":"CCCCCCC\\C=C/C(O)=O","InChI":"InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8-","InChIKey":"WXBXVVIUZANZAU-HJWRWDBZSA-N","Average Mass":170.252,"Monoisotopic Mass":170.13068}
{"CAS":"551-27-9","Substance Name":"Propicillin","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenoxybutanamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C18H22N2O5S","SMILES":"CCC(OC1=CC=CC=C1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O","InChI":"InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1","InChIKey":"HOCWPKXKMNXINF-XQERAMJGSA-N","Average Mass":378.44,"Monoisotopic Mass":378.12494}
{"CAS":"4803-27-4","Substance Name":"Anthramycin","Molecular Formula":"C16H17N3O4","SMILES":"[H][C@@]12CC(\\C=C\\C(N)=O)=CN1C(=O)C1=C(N[C@@H]2O)C(O)=C(C)C=C1","InChI":"InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+/t11-,15+/m0/s1","InChIKey":"VGQOVCHZGQWAOI-YQRHFANHSA-N","Average Mass":315.329,"Monoisotopic Mass":315.12191}
{"CAS":"1150-20-5","Substance Name":"Azabon","IUPAC Name":"4-(3-Azabicyclo[3.2.2]nonane-3-sulfonyl)aniline","Molecular Formula":"C14H20N2O2S","SMILES":"[H]C12CCC([H])(CC1)CN(C2)S(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2","InChIKey":"RQBNXPJPWKUTOG-UHFFFAOYSA-N","Average Mass":280.39,"Monoisotopic Mass":280.12455}
{"CAS":"20110-36-5","Substance Name":"rel-(2R,3S)-Tetrahydro-2-(1E)-1-nonene-3,5,7-triyn-1-yl-2H-pyran-3-ol","IUPAC Name":"(2S,3R)-2-[(1E)-Non-1-ene-3,5,7-triyn-1-yl]oxan-3-ol","Molecular Formula":"C14H14O2","SMILES":"CC#CC#CC#C\\C=C\\[C@@H]1OCCC[C@H]1O","InChI":"InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1","InChIKey":"WFJPISZWZQHNLX-GELOPOQCSA-N","Average Mass":214.264,"Monoisotopic Mass":214.09938}
{"CAS":"NOCAS_1030351","Substance Name":"Balanophotannin D","Molecular Formula":"C28H24O16","SMILES":"O[C@@H]1[C@@H](COC(=O)[C@H]2CC(=O)C3=C2C2=C(O)C(O)=C(O)C=C2C(=O)O3)O[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O","InChI":"InChI=1S/C28H24O16/c29-12-3-1-9(5-13(12)30)2-4-17(33)43-28-24(38)23(37)21(35)16(42-28)8-41-26(39)11-7-15(32)25-19(11)18-10(27(40)44-25)6-14(31)20(34)22(18)36/h1-6,11,16,21,23-24,28-31,34-38H,7-8H2/b4-2+/t11-,16+,21+,23-,24+,28-/m0/s1","InChIKey":"URJGURKNABRVCH-ATYMIDRYSA-N","Average Mass":616.484,"Monoisotopic Mass":616.10644}
{"CAS":"20499-55-2","Substance Name":"Iodite","Molecular Formula":"IO2","SMILES":"[O-][I]=O","InChI":"InChI=1S/HIO2/c2-1-3/h(H,2,3)/p-1","InChIKey":"SRPSOCQMBCNWFR-UHFFFAOYSA-M","Average Mass":158.903,"Monoisotopic Mass":158.89485}
{"CAS":"1445751-38-1","Substance Name":"4-Hydroxy-3,3,4-trimethyl-1-(1-pentyl-1H-indol-3-yl)-1-pentanone","Molecular Formula":"C21H31NO2","SMILES":"CCCCCN1C=C(C(=O)CC(C)(C)C(C)(C)O)C2=CC=CC=C12","InChI":"InChI=1S/C21H31NO2/c1-6-7-10-13-22-15-17(16-11-8-9-12-18(16)22)19(23)14-20(2,3)21(4,5)24/h8-9,11-12,15,24H,6-7,10,13-14H2,1-5H3","InChIKey":"GWHGUYKAGQLPTQ-UHFFFAOYSA-N","Average Mass":329.484,"Monoisotopic Mass":329.23548}
{"CAS":"2275-64-1","Substance Name":"4-Chloro-alpha-ethylbenzeneethanamine","IUPAC Name":"1-(4-Chlorophenyl)butan-2-amine","Molecular Formula":"C10H14ClN","SMILES":"CCC(N)CC1=CC=C(Cl)C=C1","InChI":"InChI=1/C10H14ClN/c1-2-10(12)7-8-3-5-9(11)6-4-8/h3-6,10H,2,7,12H2,1H3","InChIKey":"BDZUAWTZJXBMLX-UHFFFAOYSA-N","Average Mass":183.68,"Monoisotopic Mass":183.08148}
{"CAS":"145903-06-6","Substance Name":"K201 free base","IUPAC Name":"3-(4-Benzylpiperidin-1-yl)-1-(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)propan-1-one","Molecular Formula":"C25H32N2O2S","SMILES":"COC1=CC2=C(SCCN(C2)C(=O)CCN2CCC(CC3=CC=CC=C3)CC2)C=C1","InChI":"InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3","InChIKey":"KCWGETCFOVJEPI-UHFFFAOYSA-N","Average Mass":424.6,"Monoisotopic Mass":424.21845}
{"CAS":"9000-71-9","Substance Name":"Caseins"}
{"CAS":"142386-38-7","Substance Name":"Roseophilin","IUPAC Name":"(4R,5R,6Z)-6-[(5E)-5-(3-Chloro-2H-pyrrol-2-ylidene)-3-methoxyfuran-2(5H)-ylidene]-4-(propan-2-yl)-1,4,5,6-tetrahydro-2,5-octanocyclopenta[b]pyrrole","Molecular Formula":"C27H33ClN2O2","SMILES":"COC1=C/C(/O\\C\\1=C1\\[C@@H]2CCCCCCCCC3=CC([C@@H]2C(C)C)=C1N3)=C1\\N=CC=C1Cl","InChI":"InChI=1S/C27H33ClN2O2/c1-16(2)23-18-11-9-7-5-4-6-8-10-17-14-19(23)25(30-17)24(18)27-22(31-3)15-21(32-27)26-20(28)12-13-29-26/h12-16,18,23,30H,4-11H2,1-3H3/b26-21+,27-24-/t18-,23-/m1/s1","InChIKey":"XEQIXGXEBJYNMG-LSEFVYNJSA-N","Average Mass":453.02,"Monoisotopic Mass":452.22306}
{"CAS":"93074-04-5","Substance Name":"Milbemycin oxime","IUPAC Name":"[2'R,2a(3)E,4E,5'S,6R,6'R,8E,11R,15S,17aR,20Z,20aR,20bS]-6'-Ethyl-20b-hydroxy-20-(hydroxyimino)-5',6,8,19-tetramethyl-6,7,10,11,14,15,17a,20,20a,20b-decahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][\n2,6]benzodioxacyclooctadecine-13,2'-oxan]-17-one","Molecular Formula":"C32H45NO7","SMILES":"CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@@H]4\\C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2","InChI":"InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1","InChIKey":"YCAZFHUABUMOIM-JUBNYKKYSA-N","Average Mass":555.712,"Monoisotopic Mass":555.3196}
{"CAS":"25764-13-0","Substance Name":"Yttrium nitride (YN)","IUPAC Name":"Nitridoyttrium","Molecular Formula":"NY","SMILES":"N#[Y]","InChI":"InChI=1S/N.Y","InChIKey":"AJXBBNUQVRZRCZ-UHFFFAOYSA-N","Average Mass":102.913,"Monoisotopic Mass":102.90891}
{"CAS":"755038-65-4","Substance Name":"Volasertib","Molecular Formula":"C34H50N8O3","SMILES":"CC[C@H]1N(C(C)C)C2=NC(NC3=CC=C(C=C3OC)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O","InChI":"InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1","InChIKey":"SXNJFOWDRLKDSF-STROYTFGSA-N","Average Mass":618.827,"Monoisotopic Mass":618.40059}
{"CAS":"679818-59-8","Substance Name":"Ofatumumab"}
{"CAS":"119-41-5","Substance Name":"Efloxate","IUPAC Name":"Ethyl [(4-oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy]acetate","Molecular Formula":"C19H16O5","SMILES":"CCOC(=O)COC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC=CC=C1","InChI":"InChI=1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3","InChIKey":"ZVXBAHLOGZCFTP-UHFFFAOYSA-N","Average Mass":324.332,"Monoisotopic Mass":324.09977}
{"CAS":"13352-76-6","Substance Name":"2,4,6,8,10,12-Hexaoxatridecane","IUPAC Name":"2,4,6,8,10,12-Hexaoxatridecane","Molecular Formula":"C7H16O6","SMILES":"COCOCOCOCOCOC","InChI":"InChI=1S/C7H16O6/c1-8-3-10-5-12-7-13-6-11-4-9-2/h3-7H2,1-2H3","InChIKey":"VBVRQNRIUBCFDL-UHFFFAOYSA-N","Average Mass":196.199,"Monoisotopic Mass":196.09469}
{"CAS":"1235-97-8","Substance Name":"Ethyltestosterone","IUPAC Name":"17-Hydroxy-17alpha-pregn-4-en-3-one","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h13,16-18,23H,4-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1","InChIKey":"FGPGANCDNDLUST-CEGNMAFCSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"440122-66-7","Substance Name":"7-Bromo-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol","IUPAC Name":"7-Bromo-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol","Molecular Formula":"C13H8BrNO3","SMILES":"OC1=CC=C(C=C1)C1=NC2=CC(O)=CC(Br)=C2O1","InChI":"InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H","InChIKey":"BAAILVWEAXFTSF-UHFFFAOYSA-N","Average Mass":306.115,"Monoisotopic Mass":304.96876}
{"CAS":"59009-93-7","Substance Name":"Carburazepam","IUPAC Name":"7-Chloro-1-methyl-2-oxo-5-phenyl-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxamide","Molecular Formula":"C17H16ClN3O2","SMILES":"CN1C2=CC=C(Cl)C=C2C(N(CC1=O)C(N)=O)C1=CC=CC=C1","InChI":"InChI=1/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)","InChIKey":"HFFJORVBQWPILU-UHFFFAOYSA-N","Average Mass":329.78,"Monoisotopic Mass":329.0931}
{"CAS":"903580-16-5","Substance Name":"5-Chloro-2,3-dimethoxy-α-methyl-N-[2-(methylsulfonyl)-5-(1-piperazinyl)phenyl]benzenemethanamine","IUPAC Name":"N-[1-(5-Chloro-2,3-dimethoxyphenyl)ethyl]-2-(methanesulfonyl)-5-(piperazin-1-yl)aniline","Molecular Formula":"C21H28ClN3O4S","SMILES":"COC1=C(OC)C(=CC(Cl)=C1)C(C)NC1=CC(=CC=C1S(C)(=O)=O)N1CCNCC1","InChI":"InChI=1/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3","InChIKey":"BSLXKMCHXRCBIH-UHFFFAOYNA-N","Average Mass":453.98,"Monoisotopic Mass":453.14891}
{"CAS":"74176-31-1","Substance Name":"Alfaprostol","Molecular Formula":"C24H38O5","SMILES":"[H]OC([H])(C#CC1([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])C(\\[H])=C(\\[H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]","InChI":"InChI=1S/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3/b7-2-/t19-,20+,21?,22-,23+/m0/s1","InChIKey":"OZDSQCVLNUIYLN-OVFHROADSA-N","Average Mass":406.563,"Monoisotopic Mass":406.27192}
{"CAS":"70608-72-9","Substance Name":"5-Hydroxy-6,8,11,14-eicosatetraenoic acid","IUPAC Name":"(5S,6E,8Z,11Z,14Z)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid","Molecular Formula":"C20H32O3","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@@H](O)CCCC(O)=O","InChI":"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1","InChIKey":"KGIJOOYOSFUGPC-JGKLHWIESA-N","Average Mass":320.473,"Monoisotopic Mass":320.23514}
{"CAS":"22196-72-1","Substance Name":"6-(2-Aminopropyl)indole maleate","Molecular Formula":"C15H18N2O4","SMILES":"OC(=O)\\C=C/C(O)=O.CC(N)CC1=CC2=C(C=CN2)C=C1","InChI":"InChI=1/C11H14N2.C4H4O4/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9;5-3(6)1-2-4(7)8/h2-5,7-8,13H,6,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-","InChIKey":"XKFGCLQBEJVGQK-BTJKTKAUNA-N","Average Mass":290.319,"Monoisotopic Mass":290.12666}
{"CAS":"50838-36-3","Substance Name":"Tolciclate","IUPAC Name":"O-(1,2,3,4-Tetrahydro-1,4-methanonaphthalen-6-yl) methyl(3-methylphenyl)carbamothioate","Molecular Formula":"C20H21NOS","SMILES":"CN(C(=S)OC1=CC2=C(C=C1)C1CCC2C1)C1=CC(C)=CC=C1","InChI":"InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3","InChIKey":"CANCCLAKQQHLNK-UHFFFAOYSA-N","Average Mass":323.45,"Monoisotopic Mass":323.13439}
{"CAS":"352425-37-7","Substance Name":"Milataxel","IUPAC Name":"4-(Acetyloxy)-13alpha-{[(2R,3R)-3-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)-2-hydroxypropanoyl]oxy}-1,10beta-dihydroxy-9-oxo-7beta-(propanoyloxy)-4alpha,5beta-5,20-epoxytax-11-en-2alpha-yl benzoate","Molecular Formula":"C44H55NO16","SMILES":"[H][C@@]12C[C@H](OC(=O)CC)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CO1","InChI":"InChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,26-28,31-34,36,48-49,54H,10,19-21H2,1-9H3,(H,45,53)/t26-,27-,28+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1","InChIKey":"XIVMHSNIQAICTR-UQYHODNASA-N","Average Mass":853.915,"Monoisotopic Mass":853.35208}
{"CAS":"251111-30-5","Substance Name":"Beloranib","IUPAC Name":"(3R,4S,5S,6R)-5-Methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (2E)-3-{4-[2-(dimethylamino)ethoxy]phenyl}prop-2-enoate ","Molecular Formula":"C29H41NO6","SMILES":"CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\\C=C\\C1=CC=C(OCCN(C)C)C=C1","InChI":"InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1","InChIKey":"ZEZFKUBILQRZCK-MJSCXXSSSA-N","Average Mass":499.648,"Monoisotopic Mass":499.29339}
{"CAS":"2260-08-4","Substance Name":"Acetiromate","IUPAC Name":"4-[4-(Acetyloxy)-3-iodophenoxy]-3,5-diiodobenzoic acid","Molecular Formula":"C15H9I3O5","SMILES":"CC(=O)OC1=C(I)C=C(OC2=C(I)C=C(C=C2I)C(O)=O)C=C1","InChI":"InChI=1S/C15H9I3O5/c1-7(19)22-13-3-2-9(6-10(13)16)23-14-11(17)4-8(15(20)21)5-12(14)18/h2-6H,1H3,(H,20,21)","InChIKey":"AXVCIZJRCOHMQX-UHFFFAOYSA-N","Average Mass":649.945,"Monoisotopic Mass":649.75841}
{"CAS":"77145-61-0","Substance Name":"SR 57227A hydrochloride","IUPAC Name":"1-(6-Chloropyridin-2-yl)piperidin-4-amine--hydrogen chloride (1/1)","Molecular Formula":"C10H15Cl2N3","SMILES":"Cl.NC1CCN(CC1)C1=NC(Cl)=CC=C1","InChI":"InChI=1S/C10H14ClN3.ClH/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14;/h1-3,8H,4-7,12H2;1H","InChIKey":"FUMINTAAUJUVMP-UHFFFAOYSA-N","Average Mass":248.15,"Monoisotopic Mass":247.0643}
{"CAS":"327-62-8","Substance Name":"Potassium propionate","IUPAC Name":"Potassium propanoate","Molecular Formula":"C3H5KO2","SMILES":"[K+].CCC([O-])=O","InChI":"InChI=1S/C3H6O2.K/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1","InChIKey":"BWILYWWHXDGKQA-UHFFFAOYSA-M","Average Mass":112.169,"Monoisotopic Mass":111.99266}
{"CAS":"490-91-5","Substance Name":"2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-","IUPAC Name":"2-Methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C10H12O2","SMILES":"CC(C)C1=CC(=O)C(C)=CC1=O","InChI":"InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3","InChIKey":"KEQHJBNSCLWCAE-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"6680-69-9","Substance Name":"1,2-Dihydro-1,2-azaborine","IUPAC Name":"1,2-Dihydro-1,2-azaborinine","Molecular Formula":"C4H6BN","SMILES":"B1NC=CC=C1","InChI":"InChI=1S/C4H6BN/c1-2-4-6-5-3-1/h1-6H","InChIKey":"OGZZEGWWYQKMSO-UHFFFAOYSA-N","Average Mass":78.91,"Monoisotopic Mass":79.05933}
{"CAS":"99-50-3","Substance Name":"3,4-Dihydroxybenzoic acid","IUPAC Name":"3,4-Dihydroxybenzoic acid","Molecular Formula":"C7H6O4","SMILES":"OC(=O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","InChIKey":"YQUVCSBJEUQKSH-UHFFFAOYSA-N","Average Mass":154.121,"Monoisotopic Mass":154.02661}
{"CAS":"552292-08-7","Substance Name":"Rolapitant","IUPAC Name":"(5S,8S)-8-({(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one","Molecular Formula":"C25H26F6N2O2","SMILES":"C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1","InChIKey":"FIVSJYGQAIEMOC-ZGNKEGEESA-N","Average Mass":500.485,"Monoisotopic Mass":500.18985}
{"CAS":"14034-79-8","Substance Name":"Hypofluorous acid","IUPAC Name":"Hypofluorous acid","Molecular Formula":"FHO","SMILES":"[H]OF","InChI":"InChI=1S/FHO/c1-2/h2H","InChIKey":"AQYSYJUIMQTRMV-UHFFFAOYSA-N","Average Mass":36.005,"Monoisotopic Mass":36.00114}
{"CAS":"1051375-16-6","Substance Name":"Dolutegravir","IUPAC Name":"(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide","Molecular Formula":"C20H19F2N3O5","SMILES":"[H][C@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2","InChI":"InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1","InChIKey":"RHWKPHLQXYSBKR-BMIGLBTASA-N","Average Mass":419.385,"Monoisotopic Mass":419.12928}
{"CAS":"829-74-3","Substance Name":"Levonordefrin","IUPAC Name":"4-[(1R,2S)-2-Amino-1-hydroxypropyl]benzene-1,2-diol","Molecular Formula":"C9H13NO3","SMILES":"C[C@H](N)[C@H](O)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1","InChIKey":"GEFQWZLICWMTKF-CDUCUWFYSA-N","Average Mass":183.207,"Monoisotopic Mass":183.08954}
{"CAS":"144026-79-9","Substance Name":"Scandium(III) triflate","IUPAC Name":"Scandium tris(trifluoromethanesulfonate)","Molecular Formula":"C3F9O9S3Sc","SMILES":"[Sc+3].[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/3CHF3O3S.Sc/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3","InChIKey":"HZXJVDYQRYYYOR-UHFFFAOYSA-K","Average Mass":492.15,"Monoisotopic Mass":491.81198}
{"CAS":"163133-43-5","Substance Name":"Naproxcinod","IUPAC Name":"4-(Nitrooxy)butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate","Molecular Formula":"C18H21NO6","SMILES":"COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(=O)OCCCCO[N+]([O-])=O","InChI":"InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1","InChIKey":"AKFJWRDCWYYTIG-ZDUSSCGKSA-N","Average Mass":347.367,"Monoisotopic Mass":347.13689}
{"CAS":"10074-18-7","Substance Name":"Glycineamide ribonucleotide","IUPAC Name":"N-Glycyl-5-O-phosphono-beta-D-ribofuranosylamine","Molecular Formula":"C7H15N2O8P","SMILES":"NCC(=O)N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1","InChIKey":"OBQMLSFOUZUIOB-SHUUEZRQSA-N","Average Mass":286.177,"Monoisotopic Mass":286.0566}
{"CAS":"142449-89-6","Substance Name":"Vitisin A","Molecular Formula":"C56H42O12","SMILES":"[H][C@@]1(OC2=CC(O)=CC(\\C=C\\C3=CC(=C(O)C=C3)[C@@]3([H])C4=CC(O)=CC5=C4[C@]([H])(C4=CC(O)=CC(O)=C4[C@]3([H])C3=CC=C(O)C=C3)[C@]([H])(O5)C3=CC=C(O)C=C3)=C2[C@]1([H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1","InChIKey":"XAXVWWYPKOGXSY-DBHYGPPCSA-N","Average Mass":906.94,"Monoisotopic Mass":906.26763}
{"CAS":"5536-17-4","Substance Name":"Adenine 9-beta-D-arabinofuranoside","IUPAC Name":"9-beta-D-Arabinofuranosyl-9H-purin-6-amine","Molecular Formula":"C10H13N5O4","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1","InChIKey":"OIRDTQYFTABQOQ-UHTZMRCNSA-N","Average Mass":267.245,"Monoisotopic Mass":267.09675}
{"CAS":"548-04-9","Substance Name":"Hypericin","IUPAC Name":"1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione","Molecular Formula":"C30H16O8","SMILES":"CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C=C(O)C4=C5C3=C12","InChI":"InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3","InChIKey":"BTXNYTINYBABQR-UHFFFAOYSA-N","Average Mass":504.45,"Monoisotopic Mass":504.08452}
{"CAS":"115103-15-6","Substance Name":"Tribendimidine","IUPAC Name":"(1E,1'E)-N',N''-{1,4-Phenylenebis[(E)-methanylylidene-(E)-azanylylidene-4,1-phenylene]}bis(N,N-dimethylethanimidamide)","Molecular Formula":"C28H32N6","SMILES":"[H]\\C(=N/C1=CC=C(C=C1)\\N=C(/C)N(C)C)C1=CC=C(C=C1)C(\\[H])=N\\C1=CC=C(C=C1)\\N=C(/C)N(C)C","InChI":"InChI=1S/C28H32N6/c1-21(33(3)4)31-27-15-11-25(12-16-27)29-19-23-7-9-24(10-8-23)20-30-26-13-17-28(18-14-26)32-22(2)34(5)6/h7-20H,1-6H3/b29-19+,30-20+,31-21+,32-22+","InChIKey":"XOIOGKHKNQYULW-HTNNXBMUSA-N","Average Mass":452.606,"Monoisotopic Mass":452.26884}
{"CAS":"42399-41-7","Substance Name":"(+)-Diltiazem","IUPAC Name":"(2S,3S)-5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate","Molecular Formula":"C22H26N2O4S","SMILES":"COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O","InChI":"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1","InChIKey":"HSUGRBWQSSZJOP-RTWAWAEBSA-N","Average Mass":414.52,"Monoisotopic Mass":414.16133}
{"CAS":"27574-24-9","Substance Name":"Tropatepine","IUPAC Name":"3-(Dibenzo[b,e]thiepin-11(6H)-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane","Molecular Formula":"C22H23NS","SMILES":"CN1C2CCC1CC(C2)=C1C2=CC=CC=C2CSC2=CC=CC=C12","InChI":"InChI=1/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3","InChIKey":"JOQKFRLFXDPXHX-UHFFFAOYSA-N","Average Mass":333.49,"Monoisotopic Mass":333.15512}
{"CAS":"487-11-6","Substance Name":"Elemicin","IUPAC Name":"1,2,3-Trimethoxy-5-(prop-2-en-1-yl)benzene","Molecular Formula":"C12H16O3","SMILES":"COC1=CC(CC=C)=CC(OC)=C1OC","InChI":"InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3","InChIKey":"BPLQKQKXWHCZSS-UHFFFAOYSA-N","Average Mass":208.257,"Monoisotopic Mass":208.10994}
{"CAS":"4482-25-1","Substance Name":"Bismarck Brown R Base","IUPAC Name":"4,4'-[(4-Methyl-1,3-phenylene)bis(diazene-2,1-diyl)]bis(6-methylbenzene-1,3-diamine)","Molecular Formula":"C21H24N8","SMILES":"CC1=CC(N=NC2=CC(N=NC3=C(N)C=C(N)C(C)=C3)=C(C)C=C2)=C(N)C=C1N","InChI":"InChI=1S/C21H24N8/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25/h4-10H,22-25H2,1-3H3","InChIKey":"SOJKLCSQJMPLCK-UHFFFAOYSA-N","Average Mass":388.479,"Monoisotopic Mass":388.21239}
{"CAS":"364-62-5","Substance Name":"Metoclopramide","IUPAC Name":"4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide","Molecular Formula":"C14H22ClN3O2","SMILES":"CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC","InChI":"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)","InChIKey":"TTWJBBZEZQICBI-UHFFFAOYSA-N","Average Mass":299.8,"Monoisotopic Mass":299.14006}
{"CAS":"526-08-9","Substance Name":"Sulfaphenazole","IUPAC Name":"4-Amino-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide","Molecular Formula":"C15H14N4O2S","SMILES":"NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1","InChI":"InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","InChIKey":"QWCJHSGMANYXCW-UHFFFAOYSA-N","Average Mass":314.36,"Monoisotopic Mass":314.08375}
{"CAS":"921-11-9","Substance Name":"2,3,4-Pentanetrione","IUPAC Name":"Pentane-2,3,4-trione","Molecular Formula":"C5H6O3","SMILES":"CC(=O)C(=O)C(C)=O","InChI":"InChI=1S/C5H6O3/c1-3(6)5(8)4(2)7/h1-2H3","InChIKey":"MVDYEFQVZNBPPH-UHFFFAOYSA-N","Average Mass":114.1,"Monoisotopic Mass":114.03169}
{"CAS":"155-57-7","Substance Name":"Vicianin","IUPAC Name":"(2R)-[(6-O-alpha-L-Arabinopyranosyl-alpha-D-glucopyranosyl)oxy](phenyl)acetonitrile","Molecular Formula":"C19H25NO10","SMILES":"O[C@H]1CO[C@@H](OC[C@H]2O[C@H](O[C@@H](C#N)C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1","InChIKey":"YYYCJNDALLBNEG-YQCIQBACSA-N","Average Mass":427.406,"Monoisotopic Mass":427.14785}
{"CAS":"145-73-3","Substance Name":"Endothal","IUPAC Name":"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","Molecular Formula":"C8H10O5","SMILES":"OC(=O)C1C2CCC(O2)C1C(O)=O","InChI":"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)","InChIKey":"GXEKYRXVRROBEV-UHFFFAOYSA-N","Average Mass":186.163,"Monoisotopic Mass":186.05282}
{"CAS":"148619-41-4","Substance Name":"Ternatin","IUPAC Name":"Cyclo[N-methyl-D-alanyl-(3R)-3-hydroxy-D-leucyl-D-alloisoleucyl-N-methyl-L-alanyl-N-methyl-L-leucyl-L-leucyl-N-methyl-L-alanyl]","Molecular Formula":"C37H67N7O8","SMILES":"[H][C@@]1(CC(C)C)NC(=O)[C@]([H])(CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC(=O)[C@]([H])(NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O)[C@H](O)C(C)C)[C@@H](C)CC","InChI":"InChI=1S/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)/t22-,23+,24-,25-,26-,27-,28+,29+,30+/m0/s1","InChIKey":"ZMFVAIFXJWEOMH-PTPSPKLBSA-N","Average Mass":737.984,"Monoisotopic Mass":737.50511}
{"CAS":"29684-56-8","Substance Name":"Methyl N-(triethylammoniosulfonyl)carbamate","IUPAC Name":"3,3,3-Triethyl-1-(methoxycarbonyl)-2,2-dioxo-2lambda~6~-diazathian-3-ium-1-ide","Molecular Formula":"C8H18N2O4S","SMILES":"CC[N+](CC)(CC)S(=O)(=O)[N-]C(=O)OC","InChI":"InChI=1S/C8H18N2O4S/c1-5-10(6-2,7-3)15(12,13)9-8(11)14-4/h5-7H2,1-4H3","InChIKey":"YSHOWEKUVWPFNR-UHFFFAOYSA-N","Average Mass":238.3,"Monoisotopic Mass":238.09873}
{"CAS":"9008-22-4","Substance Name":"Laminaran"}
{"CAS":"99-75-2","Substance Name":"Methyl 4-methylbenzoate","IUPAC Name":"Methyl 4-methylbenzoate","Molecular Formula":"C9H10O2","SMILES":"COC(=O)C1=CC=C(C)C=C1","InChI":"InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3","InChIKey":"QSSJZLPUHJDYKF-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"10140-87-1","Substance Name":"1,2-Dichloroethyl acetate","IUPAC Name":"1,2-Dichloroethyl acetate","Molecular Formula":"C4H6Cl2O2","SMILES":"CC(=O)OC(Cl)CCl","InChI":"InChI=1S/C4H6Cl2O2/c1-3(7)8-4(6)2-5/h4H,2H2,1H3","InChIKey":"QRNBACUXNLBSDC-UHFFFAOYSA-N","Average Mass":156.99,"Monoisotopic Mass":155.97448}
{"CAS":"637-88-7","Substance Name":"1,4-Cyclohexanedione","IUPAC Name":"Cyclohexane-1,4-dione","Molecular Formula":"C6H8O2","SMILES":"O=C1CCC(=O)CC1","InChI":"InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2","InChIKey":"DCZFGQYXRKMVFG-UHFFFAOYSA-N","Average Mass":112.128,"Monoisotopic Mass":112.05243}
{"CAS":"1883-75-6","Substance Name":"2,5-Furandimethanol","IUPAC Name":"(Furan-2,5-diyl)dimethanol","Molecular Formula":"C6H8O3","SMILES":"OCC1=CC=C(CO)O1","InChI":"InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2","InChIKey":"DSLRVRBSNLHVBH-UHFFFAOYSA-N","Average Mass":128.127,"Monoisotopic Mass":128.04734}
{"CAS":"827-52-1","Substance Name":"Cyclohexylbenzene","IUPAC Name":"Cyclohexylbenzene","Molecular Formula":"C12H16","SMILES":"C1CCC(CC1)C1=CC=CC=C1","InChI":"InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChIKey":"IGARGHRYKHJQSM-UHFFFAOYSA-N","Average Mass":160.26,"Monoisotopic Mass":160.1252}
{"CAS":"7790-47-8","Substance Name":"Tin iodide (SnI4)","IUPAC Name":"Tetraiodostannane","Molecular Formula":"I4Sn","SMILES":"I[Sn](I)(I)I","InChI":"InChI=1S/4HI.Sn/h4*1H;/q;;;;+4/p-4","InChIKey":"QPBYLOWPSRZOFX-UHFFFAOYSA-J","Average Mass":626.328,"Monoisotopic Mass":627.52008}
{"CAS":"14028-44-5","Substance Name":"Amoxapine","IUPAC Name":"2-Chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine","Molecular Formula":"C17H16ClN3O","SMILES":"ClC1=CC=C2OC3=C(C=CC=C3)N=C(N3CCNCC3)C2=C1","InChI":"InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2","InChIKey":"QWGDMFLQWFTERH-UHFFFAOYSA-N","Average Mass":313.79,"Monoisotopic Mass":313.09819}
{"CAS":"104443-62-1","Substance Name":"N-Acetylganglioside GM1"}
{"CAS":"64294-95-7","Substance Name":"1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane","IUPAC Name":"1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane","Molecular Formula":"C22H28ClNO","SMILES":"CC(OCCN1CCCCCC1)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C22H28ClNO/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3","InChIKey":"VBSPHZOBAOWFCL-UHFFFAOYSA-N","Average Mass":357.92,"Monoisotopic Mass":357.18594}
{"CAS":"163515-35-3","Substance Name":"Chlorotoxin","Molecular Formula":"C158H249N53O47S11","SMILES":"CSCC[C@H](N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CSSC[C@@H]4NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCSC)NC1=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC4=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC2=O","InChI":"InChI=1S/C158H249N53O47S11/c1-77(2)55-96-138(241)205-105(144(247)186-86(125(165)228)28-18-47-173-156(166)167)70-264-262-68-103-131(234)177-63-115(217)176-64-116(218)183-87(25-12-15-44-159)128(231)178-65-117(219)184-88(29-19-48-174-157(168)169)129(232)179-66-118(220)185-89(26-13-16-45-160)133(236)202-107-72-267-269-75-110-149(252)195-98(56-81-23-10-9-11-24-81)143(246)208-124(80(5)213)154(257)209-123(79(4)212)153(256)199-102(61-122(226)227)141(244)196-99(58-83-62-172-76-181-83)139(242)189-92(37-39-113(163)215)136(239)190-94(42-53-260-7)132(235)182-78(3)126(229)187-91(30-20-49-175-158(170)171)134(237)188-90(27-14-17-46-161)135(238)203-108(73-266-265-71-106(146(249)193-96)204-137(240)93(38-40-114(164)216)191-151(254)111-31-21-50-210(111)119(221)67-180-130(233)97(194-147(107)250)57-82-33-35-84(214)36-34-82)148(251)198-100(59-120(222)223)140(243)197-101(60-121(224)225)142(245)206-109(150(253)201-103)74-268-263-69-104(200-127(230)85(162)41-52-259-6)145(248)192-95(43-54-261-8)155(258)211-51-22-32-112(211)152(255)207-110/h9-11,23-24,33-36,62,76-80,85-112,123-124,212-214H,12-22,25-32,37-61,63-75,159-162H2,1-8H3,(H2,163,215)(H2,164,216)(H2,165,228)(H,172,181)(H,176,217)(H,177,234)(H,178,231)(H,179,232)(H,180,233)(H,182,235)(H,183,218)(H,184,219)(H,185,220)(H,186,247)(H,187,229)(H,188,237)(H,189,242)(H,190,239)(H,191,254)(H,192,248)(H,193,249)(H,194,250)(H,195,252)(H,196,244)(H,197,243)(H,198,251)(H,199,256)(H,200,230)(H,201,253)(H,202,236)(H,203,238)(H,204,240)(H,205,241)(H,206,245)(H,207,255)(H,208,246)(H,209,257)(H,222,223)(H,224,225)(H,226,227)(H4,166,167,173)(H4,168,169,174)(H4,170,171,175)/t78-,79+,80+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-/m0/s1","InChIKey":"QPAKKWCQMHUHNI-GQIQPHNSSA-N","Average Mass":3995.71,"Monoisotopic Mass":3992.56513}
{"CAS":"12108-13-3","Substance Name":"(Methylcyclopentadienyl)tricarbonylmanganese","IUPAC Name":"Tricarbonyl(5-methylcyclopenta-1,3-dienato-kappaC~2~)manganese","Molecular Formula":"C9H7MnO3","SMILES":"CC1C=C[C-](=C1)[Mn+]([C-]#[O+])([C-]#[O+])[C-]#[O+]","InChI":"InChI=1/C6H7.3CO.Mn/c1-6-4-2-3-5-6;3*1-2;/h2,4-6H,1H3;;;;/q-1;;;;+1","InChIKey":"YASXMYPVVIIRQH-UHFFFAOYSA-N","Average Mass":218.09,"Monoisotopic Mass":217.97756}
{"CAS":"3736-22-9","Substance Name":"Ent-Estradiol","IUPAC Name":"8alpha,9beta,13alpha,14beta-Estra-1(10),2,4-triene-3,17alpha-diol","Molecular Formula":"C18H24O2","SMILES":"[H][C@]12CC[C@@H](O)[C@]1(C)CC[C@@]1([H])C3=CC=C(O)C=C3CC[C@]21[H]","InChI":"InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/s2","InChIKey":"VOXZDWNPVJITMN-QXDIGNSFSA-N","Average Mass":272.388,"Monoisotopic Mass":272.17763}
{"CAS":"5905-52-2","Substance Name":"Ferrous Lactate","IUPAC Name":"Iron(2+) bis(2-hydroxypropanoate)","Molecular Formula":"C6H10FeO6","SMILES":"[Fe++].CC(O)C([O-])=O.CC(O)C([O-])=O","InChI":"InChI=1/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2","InChIKey":"DKKCQDROTDCQOR-UHFFFAOYSA-L","Average Mass":233.985,"Monoisotopic Mass":233.98267}
{"CAS":"566939-85-3","Substance Name":"Orteronel","IUPAC Name":"6-[(7S)-7-Hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide","Molecular Formula":"C18H17N3O2","SMILES":"CNC(=O)C1=CC=C2C=C(C=CC2=C1)[C@@]1(O)CCN2C=NC=C12","InChI":"InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1","InChIKey":"OZPFIJIOIVJZMN-SFHVURJKSA-N","Average Mass":307.353,"Monoisotopic Mass":307.13208}
{"CAS":"187219-99-4","Substance Name":"Axomadol","IUPAC Name":"(1R,3R,6R)-6-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol","Molecular Formula":"C16H25NO3","SMILES":"COC1=CC=CC(=C1)[C@@]1(O)C[C@H](O)CC[C@@H]1CN(C)C","InChI":"InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/t13-,14-,16+/m1/s1","InChIKey":"LQJLLAOISDVBJM-FMKPAKJESA-N","Average Mass":279.38,"Monoisotopic Mass":279.18344}
{"CAS":"70384-91-7","Substance Name":"Lortalamine","IUPAC Name":"(4aS,10S,10aR)-8-Chloro-2-methyl-1,2,3,4,10,10a-hexahydro-4a,10-(epiminoethano)[1]benzopyrano[3,2-c]pyridin-12-one","Molecular Formula":"C15H17ClN2O2","SMILES":"[H][C@@]12CN(C)CC[C@@]11NC(=O)C[C@@H]2C2=CC(Cl)=CC=C2O1","InChI":"InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10-,12+,15+/m1/s1","InChIKey":"MJRPHRMGEKCADU-GMXABZIVSA-N","Average Mass":292.76,"Monoisotopic Mass":292.09785}
{"CAS":"13530-68-2","Substance Name":"Dichromic acid","IUPAC Name":"Dihydroxido(mu-oxido)tetrakis(oxido)dichromium","Molecular Formula":"Cr2H2O7","SMILES":"O[Cr](=O)(=O)O[Cr](O)(=O)=O","InChI":"InChI=1S/2Cr.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2","InChIKey":"CMMUKUYEPRGBFB-UHFFFAOYSA-L","Average Mass":218.001,"Monoisotopic Mass":217.86106}
{"CAS":"132875-61-7","Substance Name":"Remifentanil","IUPAC Name":"Methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate","Molecular Formula":"C20H28N2O5","SMILES":"CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC","InChI":"InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3","InChIKey":"ZTVQQQVZCWLTDF-UHFFFAOYSA-N","Average Mass":376.453,"Monoisotopic Mass":376.19982}
{"CAS":"108612-45-9","Substance Name":"Mizolastine","IUPAC Name":"2-[(1-{1-[(4-Fluorophenyl)methyl]-1H-benzimidazol-2-yl}piperidin-4-yl)(methyl)amino]pyrimidin-4(3H)-one","Molecular Formula":"C24H25FN6O","SMILES":"CN(C1CCN(CC1)C1=NC2=C(C=CC=C2)N1CC1=CC=C(F)C=C1)C1=NC=CC(=O)N1","InChI":"InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)","InChIKey":"PVLJETXTTWAYEW-UHFFFAOYSA-N","Average Mass":432.503,"Monoisotopic Mass":432.20739}
{"CAS":"51670-40-7","Substance Name":"Kadsurin","IUPAC Name":"(6R,7R,8R)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydro-11H-benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl acetate","Molecular Formula":"C25H30O8","SMILES":"COC1=C(OC)C(OC)=C2C(C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)C3=CC4=C(OCO4)C(OC)=C23)=C1","InChI":"InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1","InChIKey":"QUGMSTJBNZWXQS-SQHYZVFZSA-N","Average Mass":458.507,"Monoisotopic Mass":458.19407}
{"CAS":"7782-42-5","Substance Name":"Graphite"}
{"CAS":"157286-86-7","Substance Name":"N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo(2,3-d)pyrimidin-4-amine","Molecular Formula":"C23H32N4","SMILES":"CCCCN(CC)C1=NC(C)=NC2=C1C(C)=CN2C1=C(C)C=C(C)C=C1C","InChI":"InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3","InChIKey":"FHQYJZCJRZHINA-UHFFFAOYSA-N","Average Mass":364.537,"Monoisotopic Mass":364.2627}
{"CAS":"103172-75-4","Substance Name":"Polytrim"}
{"CAS":"402-71-1","Substance Name":"Tosylphenylalanyl chloromethyl ketone","IUPAC Name":"N-[(2S)-4-Chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzene-1-sulfonamide","Molecular Formula":"C17H18ClNO3S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CCl","InChI":"InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1","InChIKey":"MQUQNUAYKLCRME-INIZCTEOSA-N","Average Mass":351.85,"Monoisotopic Mass":351.06959}
{"CAS":"1204416-97-6","Substance Name":"TMC-647055","IUPAC Name":"13-Cyclohexyl-3-methoxy-17,23-dimethyl-7H-10,6-(methanoiminothioiminoethanooxyethanoiminomethano)indolo[2,1-a][2]benzazepine-14,16,16,24-tetrone","Molecular Formula":"C32H38N4O6S","SMILES":"COC1=CC2=C(C=C1)C1=C(C3CCCCC3)C3=C4C=C(C=C3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(CN14)=C2","InChI":"InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)","InChIKey":"UOBYJVFBFSLCTQ-UHFFFAOYSA-N","Average Mass":606.74,"Monoisotopic Mass":606.25121}
{"CAS":"32192-32-8","Substance Name":"1H,3H-Furo[3,4-f][2]benzofuran-1,3,4,5,7,8-hexone","Molecular Formula":"C10O8","SMILES":"O=C1OC(=O)C2=C1C(=O)C1=C(C(=O)OC1=O)C2=O","InChI":"InChI=1S/C10O8/c11-5-1-2(8(14)17-7(1)13)6(12)4-3(5)9(15)18-10(4)16","InChIKey":"NWWNDTOPIPOVFQ-UHFFFAOYSA-N","Average Mass":248.102,"Monoisotopic Mass":247.95932}
{"CAS":"25122-57-0","Substance Name":"Clobetasone butyrate","IUPAC Name":"21-Chloro-9-fluoro-16beta-methyl-3,11,20-trioxopregna-1,4-dien-17-yl butanoate","Molecular Formula":"C26H32ClFO5","SMILES":"CCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]12C)C(=O)CCl","InChI":"InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1","InChIKey":"FBRAWBYQGRLCEK-AVVSTMBFSA-N","Average Mass":478.99,"Monoisotopic Mass":478.19223}
{"CAS":"196618-13-0","Substance Name":"Oseltamivir","IUPAC Name":"Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(pentan-3-yl)oxy]cyclohex-1-ene-1-carboxylate","Molecular Formula":"C16H28N2O4","SMILES":"CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1","InChI":"InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1","InChIKey":"VSZGPKBBMSAYNT-RRFJBIMHSA-N","Average Mass":312.41,"Monoisotopic Mass":312.20491}
{"CAS":"800400-50-4","Substance Name":"1-(4-Ethylphenyl)-2-propanamine","Molecular Formula":"C11H17N","SMILES":"CCC1=CC=C(CC(C)N)C=C1","InChI":"InChI=1/C11H17N/c1-3-10-4-6-11(7-5-10)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3","InChIKey":"VHFLVGIMDGXALR-UHFFFAOYNA-N","Average Mass":163.264,"Monoisotopic Mass":163.1361}
{"CAS":"NOCAS_1046694","Substance Name":"Barium orthotitanate","Molecular Formula":"Ba2O4Ti","SMILES":"[O--].[O--].[O--].[O--].[Ti+4].[Ba++].[Ba++]","InChI":"InChI=1S/2Ba.4O.Ti/q2*+2;4*-2;+4","InChIKey":"DTVHYTMQFDNNGN-UHFFFAOYSA-N","Average Mass":386.517,"Monoisotopic Mass":387.73809}
{"CAS":"148477-71-8","Substance Name":"Spirodiclofen","IUPAC Name":"3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate","Molecular Formula":"C21H24Cl2O4","SMILES":"CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl","InChI":"InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3","InChIKey":"DTDSAWVUFPGDMX-UHFFFAOYSA-N","Average Mass":411.32,"Monoisotopic Mass":410.10516}
{"CAS":"13709-46-1","Substance Name":"Praseodymium fluoride (PrF3)","IUPAC Name":"Praseodymium trifluoride","Molecular Formula":"F3Pr","SMILES":"F[Pr](F)F","InChI":"InChI=1S/3FH.Pr/h3*1H;/q;;;+3/p-3","InChIKey":"BOTHRHRVFIZTGG-UHFFFAOYSA-K","Average Mass":197.90287,"Monoisotopic Mass":197.90287}
{"CAS":"57010-31-8","Substance Name":"Tiapamil","IUPAC Name":"2-(3,4-Dimethoxyphenyl)-2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-1lambda~6~,3lambda~6~-dithiane-1,1,3,3-tetrone","Molecular Formula":"C26H37NO8S2","SMILES":"COC1=C(OC)C=C(CCN(C)CCCC2(C3=CC(OC)=C(OC)C=C3)S(=O)(=O)CCCS2(=O)=O)C=C1","InChI":"InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3","InChIKey":"ZROUQTNYPCANTN-UHFFFAOYSA-N","Average Mass":555.7,"Monoisotopic Mass":555.19606}
{"CAS":"536-71-0","Substance Name":"Diminazene","IUPAC Name":"4,4'-[(1E)-Triaz-1-ene-1,3-diyl]di(benzene-1-carboximidamide)","Molecular Formula":"C14H15N7","SMILES":"NC(=N)C1=CC=C(N\\N=N\\C2=CC=C(C=C2)C(N)=N)C=C1","InChI":"InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)","InChIKey":"XNYZHCFCZNMTFY-UHFFFAOYSA-N","Average Mass":281.323,"Monoisotopic Mass":281.13889}
{"CAS":"86-55-5","Substance Name":"1-Naphthoic acid","IUPAC Name":"Naphthalene-1-carboxylic acid","Molecular Formula":"C11H8O2","SMILES":"OC(=O)C1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","InChIKey":"LNETULKMXZVUST-UHFFFAOYSA-N","Average Mass":172.183,"Monoisotopic Mass":172.05243}
{"CAS":"182760-06-1","Substance Name":"Ravuconazole","IUPAC Name":"4-{2-[(2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile","Molecular Formula":"C22H17F2N5OS","SMILES":"C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)C(O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1","InChI":"InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1","InChIKey":"OPAHEYNNJWPQPX-RCDICMHDSA-N","Average Mass":437.47,"Monoisotopic Mass":437.11219}
{"CAS":"NOCAS_1045618","Substance Name":"Mercury(IV) fluoride","Molecular Formula":"F4Hg","SMILES":"[F-].[F-].[F-].[F-].[Hg+4]","InChI":"InChI=1S/4FH.Hg/h4*1H;/q;;;;+4/p-4","InChIKey":"JYXOXCXRRXEIOL-UHFFFAOYSA-J","Average Mass":276.58,"Monoisotopic Mass":277.96426}
{"CAS":"60756-83-4","Substance Name":"4-Phenyl-4-piperidinocyclohexanol","IUPAC Name":"4-Phenyl-4-(piperidin-1-yl)cyclohexan-1-ol","Molecular Formula":"C17H25NO","SMILES":"OC1CCC(CC1)(N1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H25NO/c19-16-9-11-17(12-10-16,15-7-3-1-4-8-15)18-13-5-2-6-14-18/h1,3-4,7-8,16,19H,2,5-6,9-14H2","InChIKey":"KPRUAZBLIREHPD-UHFFFAOYSA-N","Average Mass":259.393,"Monoisotopic Mass":259.19361}
{"CAS":"7601-89-0","Substance Name":"Sodium perchlorate","IUPAC Name":"Sodium perchlorate","Molecular Formula":"ClNaO4","SMILES":"[Na+].[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/ClHO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","InChIKey":"BAZAXWOYCMUHIX-UHFFFAOYSA-M","Average Mass":122.44,"Monoisotopic Mass":121.93828}
{"CAS":"88160-55-8","Substance Name":"Potassium aluminium borate","Molecular Formula":"AlBKO3","SMILES":"[Al+3].[K+].[O-]B([O-])[O-]","InChI":"InChI=1S/Al.BO3.K/c;2-1(3)4;/q+3;-3;+1","InChIKey":"HSBONFIDJMNFJD-UHFFFAOYSA-N","Average Mass":124.89,"Monoisotopic Mass":124.93874}
{"CAS":"NOCAS_893795","Substance Name":"Radon Difluoride","Molecular Formula":"F2Rn","SMILES":"[F-].[F-].[Rn++]","InChI":"InChI=1S/2FH.Rn/h2*1H;/q;;+2/p-2","InChIKey":"VHVRIOAHRASZIJ-UHFFFAOYSA-L","Average Mass":259.997,"Monoisotopic Mass":259.997}
{"CAS":"40054-73-7","Substance Name":"Deschloroetizolam","Molecular Formula":"C17H16N4S","SMILES":"CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1","InChI":"InChI=1S/C17H16N4S/c1-3-13-9-14-16(12-7-5-4-6-8-12)18-10-15-20-19-11(2)21(15)17(14)22-13/h4-9H,3,10H2,1-2H3","InChIKey":"JIOBORXCOGMHSV-UHFFFAOYSA-N","Average Mass":308.4,"Monoisotopic Mass":308.10957}
{"CAS":"1309-42-8","Substance Name":"Magnesium hydroxide","IUPAC Name":"Magnesium dihydroxide","Molecular Formula":"H2MgO2","SMILES":"[OH-].[OH-].[Mg++]","InChI":"InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"VTHJTEIRLNZDEV-UHFFFAOYSA-L","Average Mass":58.319,"Monoisotopic Mass":57.99052}
{"CAS":"20619-16-3","Substance Name":"Germanium oxide (GeO)","IUPAC Name":"Germanone","Molecular Formula":"GeH2O","SMILES":"O=[GeH2]","InChI":"InChI=1S/GeH2O/c1-2/h1H2","InChIKey":"DFIYWQBRYUCBMH-UHFFFAOYSA-N","Average Mass":90.645,"Monoisotopic Mass":91.93174}
{"CAS":"510-07-6","Substance Name":"Diphepanol","IUPAC Name":"1,1-Diphenyl-2-(piperidin-1-yl)propan-1-ol","Molecular Formula":"C20H25NO","SMILES":"CC(N1CCCCC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C20H25NO/c1-17(21-15-9-4-10-16-21)20(22,18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,17,22H,4,9-10,15-16H2,1H3","InChIKey":"ZOCMPVMKPVJTEP-UHFFFAOYSA-N","Average Mass":295.426,"Monoisotopic Mass":295.19361}
{"CAS":"13774-81-7","Substance Name":"Ammonia borane","IUPAC Name":"Ammine(trihydrido)boron","Molecular Formula":"BH6N","SMILES":"B.N","InChI":"InChI=1S/BH3.H3N/h2*1H3","InChIKey":"WZMUUWMLOCZETI-UHFFFAOYSA-N","Average Mass":30.87,"Monoisotopic Mass":31.05933}
{"CAS":"628-41-1","Substance Name":"1,4-Cyclohexadiene","IUPAC Name":"Cyclohexa-1,4-diene","Molecular Formula":"C6H8","SMILES":"C1C=CCC=C1","InChI":"InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2","InChIKey":"UVJHQYIOXKWHFD-UHFFFAOYSA-N","Average Mass":80.13,"Monoisotopic Mass":80.0626}
{"CAS":"814-94-8","Substance Name":"Ethanedioic acid, tin(2+) salt (1:1)","Molecular Formula":"C2O4Sn","SMILES":"[Sn++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Sn/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"OQBLGYCUQGDOOR-UHFFFAOYSA-L","Average Mass":206.728,"Monoisotopic Mass":207.88186}
{"CAS":"506-37-6","Substance Name":"Nervonic acid","IUPAC Name":"(15Z)-Tetracos-15-enoic acid","Molecular Formula":"C24H46O2","SMILES":"CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-","InChIKey":"GWHCXVQVJPWHRF-KTKRTIGZSA-N","Average Mass":366.63,"Monoisotopic Mass":366.34978}
{"CAS":"1364933-80-1","Substance Name":"3-MeO-PCE","Molecular Formula":"C15H23NO","SMILES":"CCNC1(CCCCC1)C1=CC(OC)=CC=C1","InChI":"InChI=1S/C15H23NO/c1-3-16-15(10-5-4-6-11-15)13-8-7-9-14(12-13)17-2/h7-9,12,16H,3-6,10-11H2,1-2H3","InChIKey":"OFGOOZLOGUNDFS-UHFFFAOYSA-N","Average Mass":233.355,"Monoisotopic Mass":233.17796}
{"CAS":"606-35-9","Substance Name":"Benzene, 2-methoxy-1,3,5-trinitro-","IUPAC Name":"2-Methoxy-1,3,5-trinitrobenzene","Molecular Formula":"C7H5N3O7","SMILES":"COC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3","InChIKey":"FMXDVBRYDYFVGS-UHFFFAOYSA-N","Average Mass":243.131,"Monoisotopic Mass":243.01275}
{"CAS":"2886-91-1","Substance Name":"Glutamate-5-semialdehyde","Molecular Formula":"C5H9NO3","SMILES":"N[C@@H](CCC=O)C(O)=O","InChI":"InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1","InChIKey":"KABXUUFDPUOJMW-BYPYZUCNSA-N","Average Mass":131.131,"Monoisotopic Mass":131.05824}
{"CAS":"78-85-3","Substance Name":"Methacrylaldehyde","IUPAC Name":"2-Methylprop-2-enal","Molecular Formula":"C4H6O","SMILES":"CC(=C)C=O","InChI":"InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3","InChIKey":"STNJBCKSHOAVAJ-UHFFFAOYSA-N","Average Mass":70.091,"Monoisotopic Mass":70.04187}
{"CAS":"520-28-5","Substance Name":"Tectochrysin","IUPAC Name":"5-Hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O4","SMILES":"COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3","InChIKey":"IRZVHDLBAYNPCT-UHFFFAOYSA-N","Average Mass":268.268,"Monoisotopic Mass":268.07356}
{"CAS":"13572-93-5","Substance Name":"Gallium trihydride","IUPAC Name":"Gallane","Molecular Formula":"GaH3","SMILES":"[H][Ga]([H])[H]","InChI":"InChI=1S/Ga.3H","InChIKey":"PHMDYZQXPPOZDG-UHFFFAOYSA-N","Average Mass":72.747,"Monoisotopic Mass":71.94905}
{"CAS":"834903-43-4","Substance Name":"4-[4,6-Dihydro-4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxopyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid","IUPAC Name":"4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid","Molecular Formula":"C25H19N3O4","SMILES":"CC1=CC=C(C=C1)C1=NNC2=C1C(N(C2=O)C1=CC=C(C=C1)C(O)=O)C1=CC=CC(O)=C1","InChI":"InChI=1/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)","InChIKey":"VGUQVYZXABOXCX-UHFFFAOYNA-N","Average Mass":425.444,"Monoisotopic Mass":425.13756}
{"CAS":"479-27-6","Substance Name":"1,8-Naphthalenediamine","IUPAC Name":"Naphthalene-1,8-diamine","Molecular Formula":"C10H10N2","SMILES":"NC1=CC=CC2=C1C(N)=CC=C2","InChI":"InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2","InChIKey":"YFOOEYJGMMJJLS-UHFFFAOYSA-N","Average Mass":158.204,"Monoisotopic Mass":158.0844}
{"CAS":"73-03-0","Substance Name":"Cordycepin","IUPAC Name":"3'-Deoxyadenosine","Molecular Formula":"C10H13N5O3","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)C[C@H]1O","InChI":"InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1","InChIKey":"OFEZSBMBBKLLBJ-BAJZRUMYSA-N","Average Mass":251.246,"Monoisotopic Mass":251.10184}
{"CAS":"851627-62-8","Substance Name":"2-[(2-Bromoethyl){2-[(methanesulfonyl)oxy]ethyl}amino]-3,5-dinitro-N-[2-(phosphonooxy)ethyl]benzene-1-carboximidic acid","IUPAC Name":"2-[(2-Bromoethyl)(2,4-dinitro-6-{[2-(phosphonooxy)ethyl]carbamoyl}phenyl)amino]ethyl methanesulfonate","Molecular Formula":"C14H20BrN4O12PS","SMILES":"CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(=O)NCCOP(O)(O)=O","InChI":"InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)","InChIKey":"GZSOKPMDWVRVMG-UHFFFAOYSA-N","Average Mass":579.27,"Monoisotopic Mass":577.97194}
{"CAS":"496-67-3","Substance Name":"Bromisovalum","IUPAC Name":"2-Bromo-N-carbamoyl-3-methylbutanamide","Molecular Formula":"C6H11BrN2O2","SMILES":"CC(C)C(Br)C(=O)NC(N)=O","InChI":"InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)","InChIKey":"CMCCHHWTTBEZNM-UHFFFAOYSA-N","Average Mass":223.07,"Monoisotopic Mass":222.00039}
{"CAS":"517-51-1","Substance Name":"Naphthacene, 5,6,11,12-tetraphenyl-","IUPAC Name":"5,6,11,12-Tetraphenyltetracene","Molecular Formula":"C42H28","SMILES":"C1=CC=C(C=C1)C1=C2C(C3=CC=CC=C3)=C3C=CC=CC3=C(C3=CC=CC=C3)C2=C(C2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H","InChIKey":"YYMBJDOZVAITBP-UHFFFAOYSA-N","Average Mass":532.686,"Monoisotopic Mass":532.2191}
{"CAS":"1315-04-4","Substance Name":"Antimony(V) sulfide","IUPAC Name":"1lambda~5~,3lambda~5~-Distibathiane-1,1,3,3-tetrathione","Molecular Formula":"S5Sb2","SMILES":"S=[Sb](=S)S[Sb](=S)=S","InChI":"InChI=1S/5S.2Sb","InChIKey":"PPKVREKQVQREQD-UHFFFAOYSA-N","Average Mass":403.82,"Monoisotopic Mass":401.66798}
{"CAS":"29106-51-2","Substance Name":"Procyanidin B4","IUPAC Name":"(2R,2'R,3S,3'R,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol","Molecular Formula":"C30H26O12","SMILES":"O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O","InChI":"InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1","InChIKey":"XFZJEEAOWLFHDH-VUGKQVTMSA-N","Average Mass":578.526,"Monoisotopic Mass":578.14243}
{"CAS":"103654-50-8","Substance Name":"Mirificin","Molecular Formula":"C26H28O13","SMILES":"OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C2=C3OC=C(C(=O)C3=CC=C2O)C2=CC=C(O)C=C2)[C@@H]1O","InChI":"InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1","InChIKey":"ZBXWGKPUSLRPHX-QOIVFALESA-N","Average Mass":548.497,"Monoisotopic Mass":548.15299}
{"CAS":"144035-83-6","Substance Name":"Piclamilast","IUPAC Name":"3-(Cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-4-methoxybenzamide","Molecular Formula":"C18H18Cl2N2O3","SMILES":"COC1=C(OC2CCCC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl","InChI":"InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)","InChIKey":"RRRUXBQSQLKHEL-UHFFFAOYSA-N","Average Mass":381.25,"Monoisotopic Mass":380.06945}
{"CAS":"125-04-2","Substance Name":"Hydrocortisone 21-hemisuccinate sodium salt","IUPAC Name":"Sodium 4-[(11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoate","Molecular Formula":"C25H33NaO8","SMILES":"[Na+].[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1","InChIKey":"HHZQLQREDATOBM-CODXZCKSSA-M","Average Mass":484.521,"Monoisotopic Mass":484.20731}
{"CAS":"60569-19-9","Substance Name":"Propiverine","IUPAC Name":"1-Methylpiperidin-4-yl diphenyl(propoxy)acetate","Molecular Formula":"C23H29NO3","SMILES":"CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3","InChIKey":"QPCVHQBVMYCJOM-UHFFFAOYSA-N","Average Mass":367.489,"Monoisotopic Mass":367.21474}
{"CAS":"6990-06-3","Substance Name":"Fusidic acid","IUPAC Name":"(17Z)-16beta-(Acetyloxy)-3alpha,11alpha-dihydroxy-4alpha,8,14-trimethyl-5alpha,8alpha,9beta,13alpha,14beta-18-norcholesta-17,24-dien-21-oic acid","Molecular Formula":"C31H48O6","SMILES":"[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@]4([H])CC[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\\C2=C(\\CCC=C(C)C)C(O)=O","InChI":"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1","InChIKey":"IECPWNUMDGFDKC-MZJAQBGESA-N","Average Mass":516.719,"Monoisotopic Mass":516.34509}
{"CAS":"116-26-7","Substance Name":"Safranal","IUPAC Name":"2,6,6-Trimethylcyclohexa-1,3-diene-1-carbaldehyde","Molecular Formula":"C10H14O","SMILES":"CC1=C(C=O)C(C)(C)CC=C1","InChI":"InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3","InChIKey":"SGAWOGXMMPSZPB-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"2612-02-4","Substance Name":"Benzoic acid, 2-hydroxy-5-methoxy-","IUPAC Name":"2-Hydroxy-5-methoxybenzoic acid","Molecular Formula":"C8H8O4","SMILES":"COC1=CC(C(O)=O)=C(O)C=C1","InChI":"InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","InChIKey":"IZZIWIAOVZOBLF-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"64359-81-5","Substance Name":"4,5-Dichloro-2-octyl-3(2H)-isothiazolone","IUPAC Name":"4,5-Dichloro-2-octyl-1,2-thiazol-3(2H)-one","Molecular Formula":"C11H17Cl2NOS","SMILES":"CCCCCCCCN1SC(Cl)=C(Cl)C1=O","InChI":"InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3","InChIKey":"PORQOHRXAJJKGK-UHFFFAOYSA-N","Average Mass":282.22,"Monoisotopic Mass":281.04079}
{"CAS":"528-43-8","Substance Name":"Magnolol","IUPAC Name":"5,5'-Di(prop-2-en-1-yl)[1,1'-biphenyl]-2,2'-diol","Molecular Formula":"C18H18O2","SMILES":"OC1=CC=C(CC=C)C=C1C1=C(O)C=CC(CC=C)=C1","InChI":"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2","InChIKey":"VVOAZFWZEDHOOU-UHFFFAOYSA-N","Average Mass":266.34,"Monoisotopic Mass":266.13068}
{"CAS":"19121-58-5","Substance Name":"Solasonine","Molecular Formula":"C45H73NO16","SMILES":"[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1","InChIKey":"QCTMYNGDIBTNSK-XEAAVONHSA-N","Average Mass":884.07,"Monoisotopic Mass":883.49293}
{"CAS":"504-79-0","Substance Name":"2-Thiazoline","IUPAC Name":"4,5-Dihydro-1,3-thiazole","Molecular Formula":"C3H5NS","SMILES":"C1CN=CS1","InChI":"InChI=1S/C3H5NS/c1-2-5-3-4-1/h3H,1-2H2","InChIKey":"CBDKQYKMCICBOF-UHFFFAOYSA-N","Average Mass":87.14,"Monoisotopic Mass":87.01427}
{"CAS":"108906-66-7","Substance Name":"Acutissimin A","Molecular Formula":"C56H38O31","SMILES":"[H]O[C@H]1CC2=C(O[H])C=C(O[H])C(=C2O[C@@H]1C1=CC=C(O[H])C(O[H])=C1)[C@]1([H])C2=C3C(=O)O[C@]1([H])[C@@]1([H])OC(=O)C4=C(C(O[H])=C(O[H])C(O[H])=C4C4=C(C=C(O[H])C(O[H])=C4O[H])C(=O)O[C@]4([H])COC(=O)C5=C(C(O[H])=C(O[H])C(O[H])=C5)C5=C(C=C(O[H])C(O[H])=C5O[H])C(=O)O[C@@]14[H])C3=C(O[H])C(O[H])=C2O[H]","InChI":"InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2/t22-,23+,32+,47+,49+,50-,51-/m0/s1","InChIKey":"DRHVFLXLYQESEQ-DHGKJAGISA-N","Average Mass":1206.889,"Monoisotopic Mass":1206.1397}
{"CAS":"33369-31-2","Substance Name":"Zomepirac","IUPAC Name":"[5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid","Molecular Formula":"C15H14ClNO3","SMILES":"CN1C(CC(O)=O)=CC(C)=C1C(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)","InChIKey":"ZXVNMYWKKDOREA-UHFFFAOYSA-N","Average Mass":291.73,"Monoisotopic Mass":291.06622}
{"CAS":"53-83-8","Substance Name":"6-Thioinosine 5′-phosphate","IUPAC Name":"9-(5-O-Phosphono-beta-D-ribofuranosyl)-3,9-dihydro-6H-purine-6-thione","Molecular Formula":"C10H13N4O7PS","SMILES":"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=S","InChI":"InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1","InChIKey":"ZKRFOXLVOKTUTA-KQYNXXCUSA-N","Average Mass":364.27,"Monoisotopic Mass":364.02426}
{"CAS":"7790-80-9","Substance Name":"Cadmium iodide","IUPAC Name":"Cadmium diiodide","Molecular Formula":"CdI2","SMILES":"[Cd++].[I-].[I-]","InChI":"InChI=1S/Cd.2HI/h;2*1H/q+2;;/p-2","InChIKey":"OKIIEJOIXGHUKX-UHFFFAOYSA-L","Average Mass":366.223,"Monoisotopic Mass":367.71231}
{"CAS":"63401-04-7","Substance Name":"(+/-)-2-(Diphenylhydroxymethyl)pyrrolidine","Molecular Formula":"C17H19NO","SMILES":"OC(C1CCCN1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2","InChIKey":"OGCGXUGBDJGFFY-UHFFFAOYSA-N","Average Mass":253.345,"Monoisotopic Mass":253.14666}
{"CAS":"144-00-3","Substance Name":"Hexethal sodium","IUPAC Name":"Sodium 5-ethyl-5-hexyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-olate","Molecular Formula":"C12H19N2NaO3","SMILES":"[Na+].CCCCCCC1(CC)C(=O)NC([O-])=NC1=O","InChI":"InChI=1S/C12H20N2O3.Na/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16;/h3-8H2,1-2H3,(H2,13,14,15,16,17);/q;+1/p-1","InChIKey":"HXUAXLUDTCGASZ-UHFFFAOYSA-M","Average Mass":262.285,"Monoisotopic Mass":262.12934}
{"CAS":"22443-11-4","Substance Name":"1-Methyl-1-[2-(piperidin-1-yl)ethyl]-3,4-dihydronaphthalen-2(1H)-one","IUPAC Name":"1-Methyl-1-[2-(piperidin-1-yl)ethyl]-3,4-dihydronaphthalen-2(1H)-one","Molecular Formula":"C18H25NO","SMILES":"CC1(CCN2CCCCC2)C(=O)CCC2=CC=CC=C12","InChI":"InChI=1/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3","InChIKey":"RVXGRCNWGOHSDE-UHFFFAOYSA-N","Average Mass":271.404,"Monoisotopic Mass":271.19361}
{"CAS":"84-06-0","Substance Name":"Thiopropazate","IUPAC Name":"2-{4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate","Molecular Formula":"C23H28ClN3O2S","SMILES":"CC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1","InChI":"InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3","InChIKey":"AIUHRQHVWSUTGJ-UHFFFAOYSA-N","Average Mass":446.01,"Monoisotopic Mass":445.15908}
{"CAS":"NOCAS_1031465","Substance Name":"2,5-Diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine","Molecular Formula":"C9H16N5O8P","SMILES":"NC1=NC(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)=C(N)C(=O)N1","InChI":"InChI=1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/s2","InChIKey":"OCLCLRXKNJCOJD-JJJZDVOVNA-N","Average Mass":353.228,"Monoisotopic Mass":353.07365}
{"CAS":"104439-77-2","Substance Name":"Shvo's catalyst","Molecular Formula":"C62H42O6Ru2","SMILES":"C1(=CC=CC=C1)[C]1=2[C-]3([C]4(C5=CC=CC=C5)=[C]5([Ru++]134([H-][Ru++]1346([C]7(=[C]1(C1=CC=CC=C1)[C-]3([C]4(=[C]67C1=CC=CC=C1)C1=CC=CC=C1)O)C1=CC=CC=C1)(C#[O])C#[O])(C#[O])(C#[O])[C]=25C1=CC=CC=C1)C1=CC=CC=C1)[O-]","InChI":"InChI=1S/C29H21O.C29H20O.4CO.2Ru.H/c2*30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24;4*1-2;;;/h1-20,30H;1-20H;;;;;;;/q-1;-2;;;;;2*+2;-1","InChIKey":"YVPDWCBCQHYFLX-UHFFFAOYSA-N","Average Mass":1085.15,"Monoisotopic Mass":1086.10683}
{"CAS":"3562-75-2","Substance Name":"Homoisocitric acid","IUPAC Name":"1-Hydroxybutane-1,2,4-tricarboxylic acid","Molecular Formula":"C7H10O7","SMILES":"OC(C(CCC(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)","InChIKey":"OEJZZCGRGVFWHK-UHFFFAOYSA-N","Average Mass":206.15,"Monoisotopic Mass":206.04265}
{"CAS":"1335331-42-4","Substance Name":"2-(8-Bromo-2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b']difuran-4-yl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","IUPAC Name":"2-(8-Bromo-2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b']difuran-4-yl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C20H22BrNO3","SMILES":"COC1=CC=CC=C1CNCCC1=C2CCOC2=C(Br)C2=C1OCC2","InChI":"InChI=1S/C20H22BrNO3/c1-23-17-5-3-2-4-13(17)12-22-9-6-14-15-7-10-25-20(15)18(21)16-8-11-24-19(14)16/h2-5,22H,6-12H2,1H3","InChIKey":"CUFCITSPWAZWHS-UHFFFAOYSA-N","Average Mass":404.304,"Monoisotopic Mass":403.07831}
{"CAS":"95-78-3","Substance Name":"2,5-Dimethylaniline","IUPAC Name":"2,5-Dimethylaniline","Molecular Formula":"C8H11N","SMILES":"CC1=CC(N)=C(C)C=C1","InChI":"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3","InChIKey":"VOWZNBNDMFLQGM-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"590-28-3","Substance Name":"Potassium cyanate","IUPAC Name":"Potassium cyanate","Molecular Formula":"CKNO","SMILES":"[K+].[O-]C#N","InChI":"InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1","InChIKey":"GKKCIDNWFBPDBW-UHFFFAOYSA-M","Average Mass":81.115,"Monoisotopic Mass":80.9617}
{"CAS":"7440-22-4","Substance Name":"Silver","IUPAC Name":"Silver","Molecular Formula":"Ag","SMILES":"[Ag]","InChI":"InChI=1S/Ag","InChIKey":"BQCADISMDOOEFD-UHFFFAOYSA-N","Average Mass":107.8682,"Monoisotopic Mass":106.90509}
{"CAS":"1863065-90-0","Substance Name":"5-fluoro ADB-PINACA","IUPAC Name":"N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide","Molecular Formula":"C19H27FN4O2","SMILES":"CC(C)(C)C(NC(=O)C1=NN(CCCCCF)C2=C1C=CC=C2)C(N)=O","InChI":"InChI=1/C19H27FN4O2/c1-19(2,3)16(17(21)25)22-18(26)15-13-9-5-6-10-14(13)24(23-15)12-8-4-7-11-20/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H2,21,25)(H,22,26)","InChIKey":"SOYDDJYBRCNNIT-UHFFFAOYSA-N","Average Mass":362.449,"Monoisotopic Mass":362.2118}
{"CAS":"87-66-1","Substance Name":"Pyrogallol","IUPAC Name":"Benzene-1,2,3-triol","Molecular Formula":"C6H6O3","SMILES":"OC1=CC=CC(O)=C1O","InChI":"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","InChIKey":"WQGWDDDVZFFDIG-UHFFFAOYSA-N","Average Mass":126.111,"Monoisotopic Mass":126.03169}
{"CAS":"13464-77-2","Substance Name":"Gold trinitrate","IUPAC Name":"Gold(3+) trinitrate","Molecular Formula":"AuN3O9","SMILES":"[Au+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Au.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"ZVUZTTDXWACDHD-UHFFFAOYSA-N","Average Mass":382.979,"Monoisotopic Mass":382.93002}
{"CAS":"518-17-2","Substance Name":"(+)-Evodiamine","IUPAC Name":"(13bS)-14-Methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one","Molecular Formula":"C19H17N3O","SMILES":"[H][C@]12N(C)C3=CC=CC=C3C(=O)N1CCC1=C2NC2=CC=CC=C12","InChI":"InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1","InChIKey":"TXDUTHBFYKGSAH-SFHVURJKSA-N","Average Mass":303.365,"Monoisotopic Mass":303.13716}
{"CAS":"9005-27-0","Substance Name":"Hydroxyethyl starch"}
{"CAS":"793-89-5","Substance Name":"16,17-epi-Estriol","IUPAC Name":"Estra-1(10),2,4-triene-3,16beta,17alpha-triol","Molecular Formula":"C18H24O3","SMILES":"[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18+/m1/s1","InChIKey":"PROQIPRRNZUXQM-LMMHAMTPSA-N","Average Mass":288.387,"Monoisotopic Mass":288.17255}
{"CAS":"404-86-4","Substance Name":"Capsaicin","IUPAC Name":"(6E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide","Molecular Formula":"C18H27NO3","SMILES":"COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1","InChI":"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+","InChIKey":"YKPUWZUDDOIDPM-SOFGYWHQSA-N","Average Mass":305.418,"Monoisotopic Mass":305.19909}
{"CAS":"122320-73-4","Substance Name":"Rosiglitazone","IUPAC Name":"5-[(4-{2-[Methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione","Molecular Formula":"C18H19N3O3S","SMILES":"CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1","InChI":"InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)","InChIKey":"YASAKCUCGLMORW-UHFFFAOYSA-N","Average Mass":357.43,"Monoisotopic Mass":357.11471}
{"CAS":"68157-60-8","Substance Name":"Forchlorfenuron","IUPAC Name":"N-(2-Chloropyridin-4-yl)-N'-phenylurea","Molecular Formula":"C12H10ClN3O","SMILES":"ClC1=NC=CC(NC(=O)NC2=CC=CC=C2)=C1","InChI":"InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)","InChIKey":"GPXLRLUVLMHHIK-UHFFFAOYSA-N","Average Mass":247.68,"Monoisotopic Mass":247.05124}
{"CAS":"15432-85-6","Substance Name":"Sodium antimonate","IUPAC Name":"Sodium tris(oxido)antimonate(1-)","Molecular Formula":"NaO3Sb","SMILES":"[Na+].O=[Sb-](=O)=O","InChI":"InChI=1S/Na.3O.Sb/q+1;;;;-1","InChIKey":"PTFQBEZVSZWZSG-UHFFFAOYSA-N","Average Mass":192.747,"Monoisotopic Mass":191.87832}
{"CAS":"50813-65-5","Substance Name":"Barium carbide"}
{"CAS":"1044870-39-4","Substance Name":"RVX-000222","IUPAC Name":"2-[4-(2-Hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(1H)-one","Molecular Formula":"C20H22N2O5","SMILES":"COC1=CC2=C(C(=O)N=C(N2)C2=CC(C)=C(OCCO)C(C)=C2)C(OC)=C1","InChI":"InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)","InChIKey":"NETXMUIMUZJUTB-UHFFFAOYSA-N","Average Mass":370.405,"Monoisotopic Mass":370.15287}
{"CAS":"479-64-1","Substance Name":"2,3,8,9-Tetrahydroxybenzo[b][1]benzofuro[2,3-f][1]benzofuran-6,12-dione","Molecular Formula":"C18H8O8","SMILES":"OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=CC(O)=C(O)C=C23)C1=O","InChI":"InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H","InChIKey":"PDICCECAPKBDBB-UHFFFAOYSA-N","Average Mass":352.254,"Monoisotopic Mass":352.02192}
{"CAS":"32038-79-2","Substance Name":"Ethynol","IUPAC Name":"Ethynol","Molecular Formula":"C2H2O","SMILES":"OC#C","InChI":"InChI=1S/C2H2O/c1-2-3/h1,3H","InChIKey":"QFXZANXYUCUTQH-UHFFFAOYSA-N","Average Mass":42.037,"Monoisotopic Mass":42.01056}
{"CAS":"67542-41-0","Substance Name":"Imuracetam","IUPAC Name":"N,N'-Bis[(2-oxopyrrolidin-1-yl)methyl]urea","Molecular Formula":"C11H18N4O3","SMILES":"O=C(NCN1CCCC1=O)NCN1CCCC1=O","InChI":"InChI=1S/C11H18N4O3/c16-9-3-1-5-14(9)7-12-11(18)13-8-15-6-2-4-10(15)17/h1-8H2,(H2,12,13,18)","InChIKey":"WMKONRFEZGAHTE-UHFFFAOYSA-N","Average Mass":254.29,"Monoisotopic Mass":254.13789}
{"CAS":"64-39-1","Substance Name":"Trimeperidine","IUPAC Name":"(2S,5R)-1,2,5-Trimethyl-4-phenylpiperidin-4-yl propanoate","Molecular Formula":"C17H25NO2","SMILES":"CCC(=O)OC1(C[C@H](C)N(C)C[C@H]1C)C1=CC=CC=C1","InChI":"InChI=1S/C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-14(3)18(4)12-13(17)2/h6-10,13-14H,5,11-12H2,1-4H3/t13-,14+,17?/m1/s1","InChIKey":"UVITTYOJFDLOGI-LICQEQMYSA-N","Average Mass":275.392,"Monoisotopic Mass":275.18853}
{"CAS":"589-82-2","Substance Name":"3-Heptanol","IUPAC Name":"Heptan-3-ol","Molecular Formula":"C7H16O","SMILES":"CCCCC(O)CC","InChI":"InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3","InChIKey":"RZKSECIXORKHQS-UHFFFAOYSA-N","Average Mass":116.204,"Monoisotopic Mass":116.12011}
{"CAS":"82014-86-6","Substance Name":"8-Oxyguanine","IUPAC Name":"2-Amino-3H-purine-6,8-dione","Molecular Formula":"C5H3N5O2","SMILES":"NC1=NC(=O)C2=NC(=O)N=C2N1","InChI":"InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)","InChIKey":"UBKVUFQGVWHZIR-UHFFFAOYSA-N","Average Mass":165.112,"Monoisotopic Mass":165.02867}
{"CAS":"21411-53-0","Substance Name":"Virginiamycin M1","IUPAC Name":"(3R,4R,5E,10E,12E,14S)-14-Hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25-hexahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone","Molecular Formula":"C28H35N3O7","SMILES":"[H][C@@]1(OC(=O)C2=CCCN2C(=O)C2=COC(CC(=O)C[C@H](O)\\C=C(/C)\\C=C\\CNC(=O)\\C=C\\[C@H]1C)=N2)C(C)C","InChI":"InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1","InChIKey":"DAIKHDNSXMZDCU-FQTGFAPKSA-N","Average Mass":525.602,"Monoisotopic Mass":525.2475}
{"CAS":"498-02-2","Substance Name":"Acetovanillone","IUPAC Name":"1-(4-Hydroxy-3-methoxyphenyl)ethan-1-one","Molecular Formula":"C9H10O3","SMILES":"COC1=CC(=CC=C1O)C(C)=O","InChI":"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3","InChIKey":"DFYRUELUNQRZTB-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"147817-50-3","Substance Name":"Siramesine","IUPAC Name":"1'-{4-[1-(4-Fluorophenyl)-1H-indol-3-yl]butyl}-3H-spiro[[2]benzofuran-1,4'-piperidine]","Molecular Formula":"C30H31FN2O","SMILES":"FC1=CC=C(C=C1)N1C=C(CCCCN2CCC3(CC2)OCC2=CC=CC=C32)C2=CC=CC=C12","InChI":"InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2","InChIKey":"XWAONOGAGZNUSF-UHFFFAOYSA-N","Average Mass":454.589,"Monoisotopic Mass":454.24204}
{"CAS":"30315-93-6","Substance Name":"Dimethyl-L-arginine","IUPAC Name":"N~5~-(N,N-Dimethylcarbamimidoyl)-L-ornithine","Molecular Formula":"C8H18N4O2","SMILES":"CN(C)C(=N)NCCC[C@H](N)C(O)=O","InChI":"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1","InChIKey":"YDGMGEXADBMOMJ-LURJTMIESA-N","Average Mass":202.258,"Monoisotopic Mass":202.14298}
{"CAS":"129748-10-3","Substance Name":"Incarvillateine","Molecular Formula":"C42H58N2O8","SMILES":"[H][C@]1([C@H]([C@@H]([C@@H]1C(=O)O[C@@H]1C[C@@]2([H])[C@@H](C)CN(C)C[C@@]2([H])[C@@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@@]2([H])[C@@H](C)CN(C)C[C@@]2([H])[C@@H]1C)C1=CC=C(O)C(OC)=C1","InChI":"InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23-,24-,27-,28-,29-,30-,33+,34+,37-,38+,39-,40-/m0/s1","InChIKey":"VQKTZIKAARDZIA-OQHZEIBCSA-N","Average Mass":718.932,"Monoisotopic Mass":718.41932}
{"CAS":"78-83-1","Substance Name":"2-Methyl-1-propanol","IUPAC Name":"2-Methylpropan-1-ol","Molecular Formula":"C4H10O","SMILES":"CC(C)CO","InChI":"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3","InChIKey":"ZXEKIIBDNHEJCQ-UHFFFAOYSA-N","Average Mass":74.123,"Monoisotopic Mass":74.07317}
{"CAS":"5051-62-7","Substance Name":"Guanabenz","IUPAC Name":"2-[(2,6-Dichlorophenyl)methylidene]hydrazine-1-carboximidamide","Molecular Formula":"C8H8Cl2N4","SMILES":"NC(=N)NN=CC1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)","InChIKey":"WDZVGELJXXEGPV-UHFFFAOYSA-N","Average Mass":231.08,"Monoisotopic Mass":230.0126}
{"CAS":"3677-70-1","Substance Name":"1,1',1''-Prop-1-ene-1,1,2-triyltribenzene","Molecular Formula":"C21H18","SMILES":"CC(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H18/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3","InChIKey":"FLTIZNYOOOPPHQ-UHFFFAOYSA-N","Average Mass":270.375,"Monoisotopic Mass":270.14085}
{"CAS":"81-25-4","Substance Name":"Cholic acid","IUPAC Name":"3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid","Molecular Formula":"C24H40O5","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O","InChI":"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1","InChIKey":"BHQCQFFYRZLCQQ-OELDTZBJSA-N","Average Mass":408.579,"Monoisotopic Mass":408.28757}
{"CAS":"5588-29-4","Substance Name":"Fenmetramide","IUPAC Name":"5-Methyl-6-phenylmorpholin-3-one","Molecular Formula":"C11H13NO2","SMILES":"CC1NC(=O)COC1C1=CC=CC=C1","InChI":"InChI=1/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)","InChIKey":"UJEPHPADGSWWRM-UHFFFAOYSA-N","Average Mass":191.23,"Monoisotopic Mass":191.09463}
{"CAS":"10031-22-8","Substance Name":"Lead bromide (PbBr2)","Molecular Formula":"Br2Pb","SMILES":"[Br-].[Br-].[Pb++]","InChI":"InChI=1S/2BrH.Pb/h2*1H;/q;;+2/p-2","InChIKey":"ZASWJUOMEGBQCQ-UHFFFAOYSA-L","Average Mass":367,"Monoisotopic Mass":365.81333}
{"CAS":"158932-33-3","Substance Name":"Secoisolariciresinol diglucoside","IUPAC Name":"(2R,3R)-3-[(beta-D-Glucopyranosyloxy)methyl]-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl beta-D-glucopyranoside","Molecular Formula":"C32H46O16","SMILES":"COC1=C(O)C=CC(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C=C2)=C1","InChI":"InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1","InChIKey":"SBVBJPHMDABKJV-PGCJWIIOSA-N","Average Mass":686.704,"Monoisotopic Mass":686.27859}
{"CAS":"13965-73-6","Substance Name":"Diboron tetrafluoride","IUPAC Name":"Tetrafluorodiborane","Molecular Formula":"B2F4","SMILES":"FB(F)B(F)F","InChI":"InChI=1S/B2F4/c3-1(4)2(5)6","InChIKey":"WUWOPJNIAKTBSJ-UHFFFAOYSA-N","Average Mass":97.61,"Monoisotopic Mass":98.01222}
{"CAS":"NOCAS_1028799","Substance Name":"Methyl (1R,2S,3S,5S)-3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C17H22INO2","SMILES":"[H][C@@]12CC[C@@]([H])(N1)[C@@]([H])(C(=O)OC)[C@]([H])(C2)C1=CC(I)=C(CC)C=C1","InChI":"InChI=1S/C17H22INO2/c1-3-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19-12)16(13)17(20)21-2/h4-5,8,12-13,15-16,19H,3,6-7,9H2,1-2H3/t12-,13+,15+,16-/m0/s1","InChIKey":"BSMPOYNWUIFFDN-XNISGKROSA-N","Average Mass":399.272,"Monoisotopic Mass":399.06952}
{"CAS":"502-65-8","Substance Name":"all-trans-Lycopene","IUPAC Name":"psi,psi-Carotene","Molecular Formula":"C40H56","SMILES":"CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+","InChIKey":"OAIJSZIZWZSQBC-GYZMGTAESA-N","Average Mass":536.888,"Monoisotopic Mass":536.4382}
{"CAS":"17908-57-5","Substance Name":"L-Alanyl-L-alpha-glutamyl-L-lysyl-L-lysyl-L-alpha-aspartyl-L-alpha-glutamylglycyl-L-prolyl-L-tyrosyl-L-arginyl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-seryl-L-prolyl-L-prolyl-L-lysyl-L-aspartic acid","IUPAC Name":"L-Alanyl-L-alpha-glutamyl-L-lysyl-L-lysyl-L-alpha-aspartyl-L-alpha-glutamylglycyl-L-prolyl-L-tyrosyl-L-arginyl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-ser\nyl-L-prolyl-L-prolyl-L-lysyl-L-aspartic acid","Molecular Formula":"C118H174N34O35S","SMILES":"CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(O)=O","InChI":"InChI=1S/C118H174N34O35S/c1-63(122)97(167)135-77(36-39-93(159)160)105(175)137-71(23-8-11-42-119)100(170)136-72(24-9-12-43-120)102(172)147-84(55-95(163)164)111(181)140-76(35-38-92(157)158)98(168)132-60-91(156)150-47-16-28-87(150)112(182)148-81(52-65-31-33-68(154)34-32-65)109(179)138-74(26-14-45-128-117(123)124)101(171)142-79(41-50-188-2)107(177)141-78(37-40-94(161)162)106(176)146-83(54-67-58-127-62-133-67)110(180)144-80(51-64-19-4-3-5-20-64)108(178)139-75(27-15-46-129-118(125)126)103(173)145-82(53-66-57-130-70-22-7-6-21-69(66)70)99(169)131-59-90(155)134-86(61-153)114(184)152-49-18-30-89(152)115(185)151-48-17-29-88(151)113(183)143-73(25-10-13-44-121)104(174)149-85(116(186)187)56-96(165)166/h3-7,19-22,31-34,57-58,62-63,71-89,130,153-154H,8-18,23-30,35-56,59-61,119-122H2,1-2H3,(H,127,133)(H,131,169)(H,132,168)(H,134,155)(H,135,167)(H,136,170)(H,137,175)(H,138,179)(H,139,178)(H,140,181)(H,141,177)(H,142,171)(H,143,183)(H,144,180)(H,145,173)(H,146,176)(H,147,172)(H,148,182)(H,149,174)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,186,187)(H4,123,124,128)(H4,125,126,129)/t63-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1","InChIKey":"XLLJFSCSXTYVTN-UPWOUFKKSA-N","Average Mass":2660.95,"Monoisotopic Mass":2659.26015}
{"CAS":"NOCAS_1336181","Substance Name":"TGBA01AD"}
{"CAS":"83903-06-4","Substance Name":"Lupitidine","IUPAC Name":"2-({2-[({5-[(Dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-5-[(6-methylpyridin-3-yl)methyl]pyrimidin-4(1H)-one","Molecular Formula":"C21H27N5O2S","SMILES":"CN(C)CC1=CC=C(CSCCNC2=NC(=O)C(CC3=CN=C(C)C=C3)=CN2)O1","InChI":"InChI=1S/C21H27N5O2S/c1-15-4-5-16(11-23-15)10-17-12-24-21(25-20(17)27)22-8-9-29-14-19-7-6-18(28-19)13-26(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H2,22,24,25,27)","InChIKey":"IKEHSFKMCULMKJ-UHFFFAOYSA-N","Average Mass":413.54,"Monoisotopic Mass":413.18855}
{"CAS":"96847-54-0","Substance Name":"Levomilnacipran","Molecular Formula":"C15H22N2O","SMILES":"CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1","InChI":"InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1","InChIKey":"GJJFMKBJSRMPLA-DZGCQCFKSA-N","Average Mass":246.354,"Monoisotopic Mass":246.17321}
{"CAS":"593-79-3","Substance Name":"Methane, selenobis-","IUPAC Name":"(Methylselanyl)methane","Molecular Formula":"C2H6Se","SMILES":"C[Se]C","InChI":"InChI=1S/C2H6Se/c1-3-2/h1-2H3","InChIKey":"RVIXKDRPFPUUOO-UHFFFAOYSA-N","Average Mass":109.041,"Monoisotopic Mass":109.96347}
{"CAS":"98014-14-3","Substance Name":"Ruthenium, bis(2,2′-bipyridine-N,N′)dichloro-, hydrate, (OC-6-22)-"}
{"CAS":"97-30-3","Substance Name":"Methyl alpha-D-glucopyranoside","IUPAC Name":"Methyl alpha-D-glucopyranoside","Molecular Formula":"C7H14O6","SMILES":"CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1","InChIKey":"HOVAGTYPODGVJG-ZFYZTMLRSA-N","Average Mass":194.183,"Monoisotopic Mass":194.07904}
{"CAS":"188448-78-4","Substance Name":"Pebax MV 3000"}
{"CAS":"106100-65-6","Substance Name":"Fasiplon","IUPAC Name":"6-Ethyl-7-methoxy-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]pyrimidine","Molecular Formula":"C13H15N5O2","SMILES":"CCC1=C(C)N2C=C(N=C2N=C1OC)C1=NOC(C)=N1","InChI":"InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3","InChIKey":"MEBYKPLMXIRYRQ-UHFFFAOYSA-N","Average Mass":273.296,"Monoisotopic Mass":273.12257}
{"CAS":"41020-65-9","Substance Name":"Mexrenone","Molecular Formula":"C24H32O5","SMILES":"[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC","InChI":"InChI=1S/C24H32O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17+,18+,20-,22+,23+,24-/m1/s1","InChIKey":"ADZYJDJNIBFOQE-RGKMBJPFSA-N","Average Mass":400.515,"Monoisotopic Mass":400.22497}
{"CAS":"913691-75-5","Substance Name":"2-({[1-(4-Chlorophenyl)-5-methoxypentylidene]amino}oxy)ethan-1-amine","Molecular Formula":"C14H21ClN2O2","SMILES":"COCCCCC(=NOCCN)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3","InChIKey":"XXPVSQRPGBUFKM-UHFFFAOYSA-N","Average Mass":284.78,"Monoisotopic Mass":284.12916}
{"CAS":"NOCAS_1336345","Substance Name":"beta-Cembratriene-ol","Molecular Formula":"C20H34O","SMILES":"CC(C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\CCC(C)(O)\\C=C\\1","InChI":"InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20?/m1/s1","InChIKey":"YAPXSYXFLHDPCK-TWZJLWADSA-N","Average Mass":290.491,"Monoisotopic Mass":290.26097}
{"CAS":"1099-45-2","Substance Name":"Acetic acid, (triphenylphosphoranylidene)-, ethyl ester","IUPAC Name":"Ethyl (triphenyl-lambda~5~-phosphanylidene)acetate","Molecular Formula":"C22H21O2P","SMILES":"CCOC(=O)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3","InChIKey":"IIHPVYJPDKJYOU-UHFFFAOYSA-N","Average Mass":348.382,"Monoisotopic Mass":348.12792}
{"CAS":"596-51-0","Substance Name":"Glycopyrrolate bromide","IUPAC Name":"3-{[Cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium bromide","Molecular Formula":"C19H28BrNO3","SMILES":"[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1","InChI":"InChI=1/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1","InChIKey":"VPNYRYCIDCJBOM-UHFFFAOYSA-M","Average Mass":398.341,"Monoisotopic Mass":397.12526}
{"CAS":"1404-04-2","Substance Name":"Neomycin"}
{"CAS":"3211-87-8","Substance Name":"endo-2-Cyanobicyclo[2.2.1]heptane","Molecular Formula":"C8H11N","SMILES":"N#C[C@H]1C[C@H]2CC[C@H]1C2","InChI":"InChI=1/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6-,7-,8+/s2","InChIKey":"GAHKEUUHTHVKEA-FUTZBWQWNA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"61-78-9","Substance Name":"Aminohippuric acid","IUPAC Name":"N-(4-Aminobenzoyl)glycine","Molecular Formula":"C9H10N2O3","SMILES":"NC1=CC=C(C=C1)C(=O)NCC(O)=O","InChI":"InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)","InChIKey":"HSMNQINEKMPTIC-UHFFFAOYSA-N","Average Mass":194.19,"Monoisotopic Mass":194.06914}
{"CAS":"55297-87-5","Substance Name":"Falcarindiol","Molecular Formula":"C17H24O2","SMILES":"CCCCCCC\\C=C/[C@H](O)C#CC#C[C@H](O)C=C","InChI":"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1","InChIKey":"QWCNQXNAFCBLLV-YWALDVPYSA-N","Average Mass":260.377,"Monoisotopic Mass":260.17763}
{"CAS":"866823-73-6","Substance Name":"Biphenylindanone A","IUPAC Name":"3'-{[(2-Cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl}[1,1'-biphenyl]-4-carboxylic acid","Molecular Formula":"C30H30O4","SMILES":"CC1=C2C(=O)C(CC2=CC(OCC2=CC(=CC=C2)C2=CC=C(C=C2)C(O)=O)=C1C)C1CCCC1","InChI":"InChI=1S/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)22-7-3-4-8-22)16-27(18)34-17-20-6-5-9-24(14-20)21-10-12-23(13-11-21)30(32)33/h5-6,9-14,16,22,26H,3-4,7-8,15,17H2,1-2H3,(H,32,33)","InChIKey":"KMKBEESNZAPKMP-UHFFFAOYSA-N","Average Mass":454.566,"Monoisotopic Mass":454.21441}
{"CAS":"139-93-5","Substance Name":"4,4'-(Diarsene-1,2-diyl)bis(2-aminophenol)--hydrogen chloride (1/1)","IUPAC Name":"4,4'-(Diarsene-1,2-diyl)bis(2-aminophenol)--hydrogen chloride (1/1)","Molecular Formula":"C12H13As2ClN2O2","SMILES":"Cl.NC1=C(O)C=CC(=C1)[As]=[As]C1=CC(N)=C(O)C=C1","InChI":"InChI=1S/C12H12As2N2O2.ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;/h1-6,17-18H,15-16H2;1H","InChIKey":"QVILKSKNYINZOS-UHFFFAOYSA-N","Average Mass":402.54,"Monoisotopic Mass":401.90974}
{"CAS":"14933-38-1","Substance Name":"Americium bromide (AmBr3)","Molecular Formula":"AmBr3","SMILES":"[Br-].[Br-].[Br-].[Am+3]","InChI":"InChI=1S/Am.3BrH/h;3*1H/q+3;;;/p-3","InChIKey":"XENOUKVNIOSNMO-UHFFFAOYSA-K","Average Mass":482.712,"Monoisotopic Mass":479.755}
{"CAS":"361445-55-8","Substance Name":"Dicerandrol C","Molecular Formula":"C38H38O16","SMILES":"C[C@@H]1CC(O)=C2C(=O)C3=C(O)C(=CC=C3O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)C1=C(O)C2=C(O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C2=O)C=C1","InChI":"InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1","InChIKey":"LYWOIRXBEDUAPM-ACMZUNAXSA-N","Average Mass":750.706,"Monoisotopic Mass":750.21599}
{"CAS":"485-91-6","Substance Name":"Allocryptopine","IUPAC Name":"3,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydro-11H-benzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one","Molecular Formula":"C21H23NO5","SMILES":"COC1=C(OC)C2=C(CC(=O)C3=C(CCN(C)C2)C=C2OCOC2=C3)C=C1","InChI":"InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3","InChIKey":"HYBRYAPKQCZIAE-UHFFFAOYSA-N","Average Mass":369.417,"Monoisotopic Mass":369.15762}
{"CAS":"215923-54-9","Substance Name":"1-((2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl)-Piperidine","IUPAC Name":"(2,3-Dihydro-1,4-benzodioxin-6-yl)(piperidin-1-yl)methanone","Molecular Formula":"C14H17NO3","SMILES":"O=C(N1CCCCC1)C1=CC2=C(OCCO2)C=C1","InChI":"InChI=1S/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2","InChIKey":"LJUNPHMOGNFFOS-UHFFFAOYSA-N","Average Mass":247.294,"Monoisotopic Mass":247.12084}
{"CAS":"63-38-7","Substance Name":"Cytidine diphosphate","IUPAC Name":"Cytidine 5'-(trihydrogen diphosphate)","Molecular Formula":"C9H15N3O11P2","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","InChIKey":"ZWIADYZPOWUWEW-XVFCMESISA-N","Average Mass":403.177,"Monoisotopic Mass":403.01818}
{"CAS":"762-42-5","Substance Name":"2-Butynedioic acid, dimethyl ester","IUPAC Name":"Dimethyl but-2-ynedioate","Molecular Formula":"C6H6O4","SMILES":"COC(=O)C#CC(=O)OC","InChI":"InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3","InChIKey":"VHILMKFSCRWWIJ-UHFFFAOYSA-N","Average Mass":142.11,"Monoisotopic Mass":142.02661}
{"CAS":"3227-76-7","Substance Name":"Cyclodeca-1,3,5,7,9-pentaene","Molecular Formula":"C10H10","SMILES":"C1=CC=CC=CC=CC=C1","InChI":"InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-10H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,9-7-,10-8-,10-9?","InChIKey":"ZYRKBGIIBMTQHN-SHBCCIEYSA-N","Average Mass":130.19,"Monoisotopic Mass":130.07825}
{"CAS":"37750-83-7","Substance Name":"Rimoprogin","IUPAC Name":"5-[(3-Iodoprop-2-yn-1-yl)oxy]-2-(methylsulfanyl)pyrimidine","Molecular Formula":"C8H7IN2OS","SMILES":"CSC1=NC=C(OCC#CI)C=N1","InChI":"InChI=1S/C8H7IN2OS/c1-13-8-10-5-7(6-11-8)12-4-2-3-9/h5-6H,4H2,1H3","InChIKey":"AKZAGHOFDGJXCC-UHFFFAOYSA-N","Average Mass":306.12,"Monoisotopic Mass":305.93238}
{"CAS":"NOCAS_1336176","Substance Name":"Sporolide A","Molecular Formula":"C25H25ClO12","SMILES":"[H][C@]12O[C@]11C(=O)C(C)=C3O[C@]45[C@H](O)C[C@@H](O)[C@@]4(O[C@]23O)C2=C(C=CC([C@@H](O)COC(=O)[C@]1(C)OC)=C2Cl)[C@H]5O","InChI":"InChI=1S/C25H25ClO12/c1-8-16(30)24-19(37-24)25(33)18(8)36-23-13(29)6-12(28)22(23,38-25)14-10(17(23)31)5-4-9(15(14)26)11(27)7-35-20(32)21(24,2)34-3/h4-5,11-13,17,19,27-29,31,33H,6-7H2,1-3H3/t11-,12+,13+,17+,19-,21-,22+,23-,24+,25-/m0/s1","InChIKey":"WJPKLMVJKFHQKW-DBJFSUOHSA-N","Average Mass":552.91,"Monoisotopic Mass":552.10345}
{"CAS":"7783-57-5","Substance Name":"Thallium fluoride (TlF3)","IUPAC Name":"Thallium(3+) trifluoride","Molecular Formula":"F3Tl","SMILES":"F[Tl](F)F","InChI":"InChI=1S/3FH.Tl/h3*1H;/q;;;+3/p-3","InChIKey":"BOUDEKXATYHWHY-UHFFFAOYSA-K","Average Mass":261.38,"Monoisotopic Mass":261.96964}
{"CAS":"120448-97-7","Substance Name":"4-Phenylfentanyl","IUPAC Name":"N-Phenyl-N-[4-phenyl-1-(2-phenylethyl)piperidin-4-yl]propanamide","Molecular Formula":"C28H32N2O","SMILES":"CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C28H32N2O/c1-2-27(31)30(26-16-10-5-11-17-26)28(25-14-8-4-9-15-25)19-22-29(23-20-28)21-18-24-12-6-3-7-13-24/h3-17H,2,18-23H2,1H3","InChIKey":"BXCJXJLHYMWMQU-UHFFFAOYSA-N","Average Mass":412.577,"Monoisotopic Mass":412.25146}
{"CAS":"18374-76-0","Substance Name":"Rotundone","Molecular Formula":"C15H22O","SMILES":"[H][C@]1(CC[C@H](C)C2=C(C1)[C@@H](C)CC2=O)C(C)=C","InChI":"InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1","InChIKey":"NUWMTBMCSQWPDG-SDDRHHMPSA-N","Average Mass":218.34,"Monoisotopic Mass":218.16707}
{"CAS":"36740-73-5","Substance Name":"Flumizole","IUPAC Name":"4,5-Bis(4-methoxyphenyl)-2-(trifluoromethyl)-1H-imidazole","Molecular Formula":"C18H15F3N2O2","SMILES":"COC1=CC=C(C=C1)C1=C(N=C(N1)C(F)(F)F)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C18H15F3N2O2/c1-24-13-7-3-11(4-8-13)15-16(23-17(22-15)18(19,20)21)12-5-9-14(25-2)10-6-12/h3-10H,1-2H3,(H,22,23)","InChIKey":"OPYFPDBMMYUPME-UHFFFAOYSA-N","Average Mass":348.325,"Monoisotopic Mass":348.10856}
{"CAS":"79-42-5","Substance Name":"Propanoic acid, 2-mercapto-","IUPAC Name":"2-Sulfanylpropanoic acid","Molecular Formula":"C3H6O2S","SMILES":"CC(S)C(O)=O","InChI":"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","InChIKey":"PMNLUUOXGOOLSP-UHFFFAOYSA-N","Average Mass":106.14,"Monoisotopic Mass":106.00885}
{"CAS":"543-83-9","Substance Name":"Galegine","IUPAC Name":"N''-(3-Methylbut-2-en-1-yl)guanidine","Molecular Formula":"C6H13N3","SMILES":"CC(C)=CCN=C(N)N","InChI":"InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)","InChIKey":"UVMLHMAIUVSYOL-UHFFFAOYSA-N","Average Mass":127.191,"Monoisotopic Mass":127.11095}
{"CAS":"78950-78-4","Substance Name":"8-Hydroxy-2-(di-n-propylamino)tetralin","IUPAC Name":"7-(Dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol","Molecular Formula":"C16H25NO","SMILES":"CCCN(CCC)C1CCC2=CC=CC(O)=C2C1","InChI":"InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3","InChIKey":"ASXGJMSKWNBENU-UHFFFAOYSA-N","Average Mass":247.382,"Monoisotopic Mass":247.19361}
{"CAS":"6969-49-9","Substance Name":"Octyl salicylate","IUPAC Name":"Octyl 2-hydroxybenzoate","Molecular Formula":"C15H22O3","SMILES":"CCCCCCCCOC(=O)C1=C(O)C=CC=C1","InChI":"InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h7-8,10-11,16H,2-6,9,12H2,1H3","InChIKey":"WCJLCOAEJIHPCW-UHFFFAOYSA-N","Average Mass":250.338,"Monoisotopic Mass":250.15689}
{"CAS":"521-04-0","Substance Name":"7-Dehydrositosterol","IUPAC Name":"Stigmasta-5,7-dien-3beta-ol","Molecular Formula":"C29H48O","SMILES":"CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C","InChI":"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1","InChIKey":"ARVGMISWLZPBCH-XHVHEOSNSA-N","Average Mass":412.702,"Monoisotopic Mass":412.37052}
{"CAS":"1309-48-4","Substance Name":"Magnesium oxide","IUPAC Name":"Magnesium oxide","Molecular Formula":"MgO","SMILES":"[O--].[Mg++]","InChI":"InChI=1S/Mg.O/q+2;-2","InChIKey":"AXZKOIWUVFPNLO-UHFFFAOYSA-N","Average Mass":40.304,"Monoisotopic Mass":39.97996}
{"CAS":"7440-73-5","Substance Name":"Francium","IUPAC Name":"Francium","Molecular Formula":"Fr","SMILES":"[Fr]","InChI":"InChI=1S/Fr","InChIKey":"KLMCZVJOEAUDNE-UHFFFAOYSA-N","Average Mass":223,"Monoisotopic Mass":223}
{"CAS":"1110781-88-8","Substance Name":"N-(3-Ethoxyphenyl)-4-(1-pyrrolidinyl)-3-(trifluoromethyl)benzamide","Molecular Formula":"C20H21F3N2O2","SMILES":"CCOC1=CC=CC(NC(=O)C2=CC(=C(C=C2)N2CCCC2)C(F)(F)F)=C1","InChI":"InChI=1S/C20H21F3N2O2/c1-2-27-16-7-5-6-15(13-16)24-19(26)14-8-9-18(25-10-3-4-11-25)17(12-14)20(21,22)23/h5-9,12-13H,2-4,10-11H2,1H3,(H,24,26)","InChIKey":"KLFVWQCQUXXLOU-UHFFFAOYSA-N","Average Mass":378.395,"Monoisotopic Mass":378.15551}
{"CAS":"77-99-6","Substance Name":"2-Ethyl-2-(hydroxymethyl)-1,3-propanediol","IUPAC Name":"2-Ethyl-2-(hydroxymethyl)propane-1,3-diol","Molecular Formula":"C6H14O3","SMILES":"CCC(CO)(CO)CO","InChI":"InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3","InChIKey":"ZJCCRDAZUWHFQH-UHFFFAOYSA-N","Average Mass":134.175,"Monoisotopic Mass":134.09429}
{"CAS":"13478-41-6","Substance Name":"Copper monofluoride","IUPAC Name":"Copper(1+) fluoride","Molecular Formula":"CuF","SMILES":"F[Cu]","InChI":"InChI=1S/Cu.FH/h;1H/q+1;/p-1","InChIKey":"BMRUOURRLCCWHB-UHFFFAOYSA-M","Average Mass":82.544,"Monoisotopic Mass":81.928}
{"CAS":"89226-50-6","Substance Name":"Manidipine","IUPAC Name":"2-[4-(Diphenylmethyl)piperazin-1-yl]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C35H38N4O6","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3","InChIKey":"ANEBWFXPVPTEET-UHFFFAOYSA-N","Average Mass":610.711,"Monoisotopic Mass":610.27913}
{"CAS":"NOCAS_43808","Substance Name":"Phosphenous acid","Molecular Formula":"HO2P","SMILES":"OP=O","InChI":"InChI=1S/HO2P/c1-3-2/h(H,1,2)","InChIKey":"GQZXNSPRSGFJLY-UHFFFAOYSA-N","Average Mass":63.98,"Monoisotopic Mass":63.97142}
{"CAS":"2683-84-3","Substance Name":"7,8-Dihydro-21H,23H-porphine Dihydroporphine","IUPAC Name":"2,3-Dihydroporphyrin","Molecular Formula":"C20H16N4","SMILES":"C1C\\C2=C\\C3=N\\C(\\C=C3)=C/C3=CC=C(N3)\\C=C3\\C=CC(\\C=C1/N2)=N3","InChI":"InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12-","InChIKey":"SURLGNKAQXKNSP-DBLYXWCISA-N","Average Mass":312.376,"Monoisotopic Mass":312.1375}
{"CAS":"7783-68-8","Substance Name":"Niobium pentafluoride","IUPAC Name":"Niobium(5+) pentafluoride","Molecular Formula":"F5Nb","SMILES":"F[Nb](F)(F)(F)F","InChI":"InChI=1S/5FH.Nb/h5*1H;/q;;;;;+5/p-5","InChIKey":"AOLPZAHRYHXPLR-UHFFFAOYSA-I","Average Mass":187.89839,"Monoisotopic Mass":187.89839}
{"CAS":"107-97-1","Substance Name":"N-Methylglycine","IUPAC Name":"N-Methylglycine","Molecular Formula":"C3H7NO2","SMILES":"CNCC(O)=O","InChI":"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","InChIKey":"FSYKKLYZXJSNPZ-UHFFFAOYSA-N","Average Mass":89.094,"Monoisotopic Mass":89.04768}
{"CAS":"94-15-5","Substance Name":"Dimethocaine","IUPAC Name":"3-(Diethylamino)-2,2-dimethylpropyl 4-aminobenzoate","Molecular Formula":"C16H26N2O2","SMILES":"CCN(CC)CC(C)(C)COC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3","InChIKey":"OWQIUQKMMPDHQQ-UHFFFAOYSA-N","Average Mass":278.396,"Monoisotopic Mass":278.19943}
{"CAS":"13601-19-9","Substance Name":"Sodium ferrocyanide","IUPAC Name":"Tetrasodium hexakis(cyanido-kappaC)ferrate(4-)","Molecular Formula":"C6FeN6Na4","SMILES":"[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N","InChI":"InChI=1S/6CN.Fe.4Na/c6*1-2;;;;;/q;;;;;;-4;4*+1","InChIKey":"OBOWFEZVRNRJBU-UHFFFAOYSA-N","Average Mass":303.912,"Monoisotopic Mass":303.91246}
{"CAS":"90426-22-5","Substance Name":"Danielone","IUPAC Name":"2-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one","Molecular Formula":"C10H12O5","SMILES":"COC1=CC(=CC(OC)=C1O)C(=O)CO","InChI":"InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","InChIKey":"ZTBAPEIDNUHRNC-UHFFFAOYSA-N","Average Mass":212.201,"Monoisotopic Mass":212.06847}
{"CAS":"94-12-2","Substance Name":"Risocaine","IUPAC Name":"Propyl 4-aminobenzoate","Molecular Formula":"C10H13NO2","SMILES":"CCCOC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3","InChIKey":"NBFQYHKHPBMJJV-UHFFFAOYSA-N","Average Mass":179.219,"Monoisotopic Mass":179.09463}
{"CAS":"9064-37-3","Substance Name":"Actin"}
{"CAS":"512-56-1","Substance Name":"Trimethyl orthophosphate","IUPAC Name":"Trimethyl phosphate","Molecular Formula":"C3H9O4P","SMILES":"COP(=O)(OC)OC","InChI":"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3","InChIKey":"WVLBCYQITXONBZ-UHFFFAOYSA-N","Average Mass":140.075,"Monoisotopic Mass":140.02385}
{"CAS":"1192-37-6","Substance Name":"Methylenecyclohexane","IUPAC Name":"Methylidenecyclohexane","Molecular Formula":"C7H12","SMILES":"C=C1CCCCC1","InChI":"InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2","InChIKey":"YULMNMJFAZWLLN-UHFFFAOYSA-N","Average Mass":96.173,"Monoisotopic Mass":96.0939}
{"CAS":"298-45-3","Substance Name":"Bulbocapnine","IUPAC Name":"(7aS)-11-Methoxy-7-methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-12-ol","Molecular Formula":"C19H19NO4","SMILES":"COC1=C(O)C2=C(C[C@@H]3N(C)CCC4=CC5=C(OCO5)C2=C34)C=C1","InChI":"InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1","InChIKey":"LODGIKWNLDQZBM-LBPRGKRZSA-N","Average Mass":325.364,"Monoisotopic Mass":325.13141}
{"CAS":"7440-24-6","Substance Name":"Strontium","IUPAC Name":"Strontium","Molecular Formula":"Sr","SMILES":"[Sr]","InChI":"InChI=1S/Sr.2H","InChIKey":"KJNGJIPPQOFCSK-UHFFFAOYSA-N","Average Mass":87.62,"Monoisotopic Mass":87.90561}
{"CAS":"101343-82-2","Substance Name":"3-Furanylfentanyl","Molecular Formula":"C24H26N2O2","SMILES":"O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=COC=C1","InChI":"InChI=1S/C24H26N2O2/c27-24(21-14-18-28-19-21)26(22-9-5-2-6-10-22)23-12-16-25(17-13-23)15-11-20-7-3-1-4-8-20/h1-10,14,18-19,23H,11-13,15-17H2","InChIKey":"AEDOTOMIDAMDFC-UHFFFAOYSA-N","Average Mass":374.484,"Monoisotopic Mass":374.19943}
{"CAS":"133-58-4","Substance Name":"Nitromersol","Molecular Formula":"C7H5HgNO3","SMILES":"CC1=C2O[Hg]C2=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C7H6NO3.Hg/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-3,9H,1H3;/q;+1/p-1","InChIKey":"UEHLXXJAWYWUGI-UHFFFAOYSA-M","Average Mass":351.71,"Monoisotopic Mass":352.99759}
{"CAS":"35305-13-6","Substance Name":"(2S)-1-Methyl-2-propylpiperidine","IUPAC Name":"(2S)-1-Methyl-2-propylpiperidine","Molecular Formula":"C9H19N","SMILES":"CCC[C@H]1CCCCN1C","InChI":"InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1","InChIKey":"CUBHREGSQFAWDJ-VIFPVBQESA-N","Average Mass":141.258,"Monoisotopic Mass":141.15175}
{"CAS":"12030-24-9","Substance Name":"Indium sulfide (In2S3)","IUPAC Name":"Indium sulfide (2/3)","Molecular Formula":"In2S3","SMILES":"[S--].[S--].[S--].[In+3].[In+3]","InChI":"InChI=1S/2In.3S/q2*+3;3*-2","InChIKey":"SIXIBASSFIFHDK-UHFFFAOYSA-N","Average Mass":325.82,"Monoisotopic Mass":325.72397}
{"CAS":"642-44-4","Substance Name":"Aminometradine","IUPAC Name":"6-Amino-3-ethyl-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C9H13N3O2","SMILES":"CCN1C(=O)C=C(N)N(CC=C)C1=O","InChI":"InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3","InChIKey":"NGXUUAFYUCOICP-UHFFFAOYSA-N","Average Mass":195.222,"Monoisotopic Mass":195.10078}
{"CAS":"4778-96-5","Substance Name":"RAM-378","IUPAC Name":"17-(2-Phenylethyl)-5alpha-4,5-epoxymorphinan-3,6alpha,14-triol","Molecular Formula":"C24H27NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CCC3=CC=CC=C3)[C@]([H])(C4)[C@]1(O)CC[C@]2([H])O","InChI":"InChI=1S/C24H27NO4/c26-17-7-6-16-14-19-24(28)10-8-18(27)22-23(24,20(16)21(17)29-22)11-13-25(19)12-9-15-4-2-1-3-5-15/h1-7,18-19,22,26-28H,8-14H2/t18-,19+,22-,23-,24+/m0/s1","InChIKey":"GAHRZWMAHDWVCL-VKJMTUIMSA-N","Average Mass":393.483,"Monoisotopic Mass":393.19401}
{"CAS":"16853-74-0","Substance Name":"Ditungsten zirconium octaoxide","IUPAC Name":"Tungsten(6+) zirconium(4+) oxide (1/1/5)","Molecular Formula":"O5WZr","SMILES":"[O--].[O--].[O--].[O--].[O--].[Zr+4].[W+6]","InChI":"InChI=1S/5O.W.Zr/q5*-2;+6;+4","InChIKey":"JHHDWNNJROZDSI-UHFFFAOYSA-N","Average Mass":355.06,"Monoisotopic Mass":353.8302}
{"CAS":"480-10-4","Substance Name":"Astragalin","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranoside","Molecular Formula":"C21H20O11","SMILES":"OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1","InChIKey":"JPUKWEQWGBDDQB-QSOFNFLRSA-N","Average Mass":448.38,"Monoisotopic Mass":448.10056}
{"CAS":"1113-83-3","Substance Name":"Glycolylneuraminic acid","Molecular Formula":"C11H19NO10","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](NC(=O)CO)[C@@H](O)CC(=O)C(O)=O","InChI":"InChI=1/C11H19NO10/c13-2-6(17)9(19)10(20)8(12-7(18)3-14)4(15)1-5(16)11(21)22/h4,6,8-10,13-15,17,19-20H,1-3H2,(H,12,18)(H,21,22)/t4-,6+,8+,9+,10+/s2","InChIKey":"SUHQNCLNRUAGOO-WKFHWTLFNA-N","Average Mass":325.27,"Monoisotopic Mass":325.1009}
{"CAS":"152406-17-2","Substance Name":"15,19-Epoxy-3H -pyrido[2,1-c ][1,4]oxaazacyclotricosine, carbamic acid deriv.","Molecular Formula":"C120H202N4O28Si4","SMILES":"[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@H](CC(=O)[C@H](CCOC(=O)NCC1=CC=C(CNC(=O)OCC[C@@H]3\\C=C(C)\\C[C@H](C)C[C@H](OC)[C@@]4([H])O[C@](O)([C@H](C)C[C@@H]4OC)C(=O)C(=O)N4CCCC[C@@]4([H])C(=O)O[C@@H]([C@H](C)[C@H](CC3=O)O[Si](C)(C)C(C)(C)C)C(\\C)=C\\[C@@H]3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3)OC)C=C1)\\C=C(C)\\C[C@H](C)C[C@@H]2OC)O[Si](C)(C)C(C)(C)C)C(\\C)=C\\[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1)OC","InChI":"InChI=1S/C120H202N4O28Si4/c1-73-57-75(3)61-99(139-25)105-101(141-27)65-79(7)119(135,147-105)107(127)109(129)123-53-39-37-41-89(123)111(131)145-103(77(5)63-85-47-49-93(97(67-85)137-23)149-153(29,30)115(11,12)13)81(9)95(151-155(33,34)117(17,18)19)69-91(125)87(59-73)51-55-143-113(133)121-71-83-43-45-84(46-44-83)72-122-114(134)144-56-52-88-60-74(2)58-76(4)62-100(140-26)106-102(142-28)66-80(8)120(136,148-106)108(128)110(130)124-54-40-38-42-90(124)112(132)146-104(82(10)96(70-92(88)126)152-156(35,36)118(20,21)22)78(6)64-86-48-50-94(98(68-86)138-24)150-154(31,32)116(14,15)16/h43-46,59-60,63-64,75-76,79-82,85-90,93-106,135-136H,37-42,47-58,61-62,65-72H2,1-36H3,(H,121,133)(H,122,134)/b73-59+,74-60+,77-63+,78-64+/t75-,76-,79+,80+,81+,82+,85-,86-,87+,88+,89-,90-,93+,94+,95-,96-,97+,98+,99-,100-,101-,102-,103+,104+,105+,106+,119+,120+/m0/s1","InChIKey":"VEBXKQUABRIWCC-VDPHVEIWSA-N","Average Mass":2261.276,"Monoisotopic Mass":2259.35827}
{"CAS":"75272-39-8","Substance Name":"Nemonapride","IUPAC Name":"N-[rel-(2R,3R)-1-Benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide","Molecular Formula":"C21H26ClN3O2","SMILES":"CNC1=C(Cl)C=C(C(=O)N[C@H]2CCN(CC3=CC=CC=C3)[C@H]2C)C(OC)=C1","InChI":"InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1","InChIKey":"KRVOJOCLBAAKSJ-KSSFIOAISA-N","Average Mass":387.91,"Monoisotopic Mass":387.17136}
{"CAS":"15548-39-7","Substance Name":"2-O-alpha-D-Mannopyranosyl-D-mannopyranose","IUPAC Name":"2-O-alpha-D-Mannopyranosyl-D-mannopyranose","Molecular Formula":"C12H22O11","SMILES":"[H][C@]1(O[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1","InChIKey":"HIWPGCMGAMJNRG-VXSGSMIHSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"84057-84-1","Substance Name":"Lamotrigine","IUPAC Name":"6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine","Molecular Formula":"C9H7Cl2N5","SMILES":"NC1=NC(N)=C(N=N1)C1=CC=CC(Cl)=C1Cl","InChI":"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)","InChIKey":"PYZRQGJRPPTADH-UHFFFAOYSA-N","Average Mass":256.09,"Monoisotopic Mass":255.00785}
{"CAS":"97-88-1","Substance Name":"Butyl methacrylate","IUPAC Name":"Butyl 2-methylprop-2-enoate","Molecular Formula":"C8H14O2","SMILES":"CCCCOC(=O)C(C)=C","InChI":"InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3","InChIKey":"SOGAXMICEFXMKE-UHFFFAOYSA-N","Average Mass":142.198,"Monoisotopic Mass":142.09938}
{"CAS":"463-71-8","Substance Name":"Thiophosgene","IUPAC Name":"Carbonothioyl dichloride","Molecular Formula":"CCl2S","SMILES":"ClC(Cl)=S","InChI":"InChI=1S/CCl2S/c2-1(3)4","InChIKey":"ZWZVWGITAAIFPS-UHFFFAOYSA-N","Average Mass":114.97,"Monoisotopic Mass":113.90978}
{"CAS":"6812-78-8","Substance Name":"(3S)-3,7-Dimethyl-7-octen-1-ol","IUPAC Name":"(3S)-3,7-Dimethyloct-7-en-1-ol","Molecular Formula":"C10H20O","SMILES":"C[C@H](CCO)CCCC(C)=C","InChI":"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3/t10-/m0/s1","InChIKey":"JGQFVRIQXUFPAH-JTQLQIEISA-N","Average Mass":156.269,"Monoisotopic Mass":156.15141}
{"CAS":"149402-51-7","Substance Name":"2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a","Molecular Formula":"C39H48N4O4","SMILES":"CCCCCCOC(C)C1=C2NC(C=C3N=C([C@@H](CCC(O)=O)[C@@H]3C)C3=C4NC(=CC5=NC(=C2)C(C)=C5CC)C(C)=C4C(=O)C3)=C1C","InChI":"InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/b28-19?,29-17?,30-17-,31-18?,32-18-,33-19-,38-27-/t21-,24?,26-/m0/s1","InChIKey":"PVXGCBZIVFCMJK-JZOZUEBVSA-N","Average Mass":636.837,"Monoisotopic Mass":636.36756}
{"CAS":"2304915-07-7","Substance Name":"2-(1-Pyrrolidinyl)-1-(5,6,7,8-tetrahydro-2-naphthalenyl)-1-pentanone","Molecular Formula":"C19H27NO","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC=C2CCCCC2=C1","InChI":"InChI=1/C19H27NO/c1-2-7-18(20-12-5-6-13-20)19(21)17-11-10-15-8-3-4-9-16(15)14-17/h10-11,14,18H,2-9,12-13H2,1H3","InChIKey":"MMIKQWIZKBYLKZ-UHFFFAOYNA-N","Average Mass":285.431,"Monoisotopic Mass":285.20926}
{"CAS":"103745-39-7","Substance Name":"Fasudil","IUPAC Name":"5-(1,4-Diazepane-1-sulfonyl)isoquinoline","Molecular Formula":"C14H17N3O2S","SMILES":"O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2","InChI":"InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2","InChIKey":"NGOGFTYYXHNFQH-UHFFFAOYSA-N","Average Mass":291.37,"Monoisotopic Mass":291.10415}
{"CAS":"119754-08-4","Substance Name":"Oxoethenylidene","IUPAC Name":"Oxoethenylidene","Molecular Formula":"C2O","InChI":"InChI=1S/C2O/c1-2-3","InChIKey":"VILAVOFMIJHSJA-UHFFFAOYSA-N","Average Mass":40.021,"Monoisotopic Mass":39.99491}
{"CAS":"515-49-1","Substance Name":"Sulfathiourea","IUPAC Name":"4-Amino-N-carbamothioylbenzene-1-sulfonamide","Molecular Formula":"C7H9N3O2S2","SMILES":"NC(=S)NS(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)","InChIKey":"UEMLYRZWLVXWRU-UHFFFAOYSA-N","Average Mass":231.29,"Monoisotopic Mass":231.01362}
{"CAS":"NOCAS_1045610","Substance Name":"Phakellistatin 13","Molecular Formula":"C42H54N8O8","SMILES":"[H][C@@]12CCCN1C(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@]1([H])CCCN1C(=O)[C@H](CC1=CNC3=C1C=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O","InChI":"InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)47-32(21-27-22-43-29-14-8-7-13-28(27)29)42(58)50-18-10-16-34(50)39(55)45-31(20-26-11-5-4-6-12-26)37(53)44-23-35(52)49-17-9-15-33(49)40(56)48-36(25(3)51)41(57)46-30/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t25-,30+,31+,32+,33+,34+,36+/m1/s1","InChIKey":"GCYCNNNVEBIXIM-SKOSDCFOSA-N","Average Mass":798.942,"Monoisotopic Mass":798.40646}
{"CAS":"88-67-5","Substance Name":"Benzoic acid, 2-iodo-","IUPAC Name":"2-Iodobenzoic acid","Molecular Formula":"C7H5IO2","SMILES":"OC(=O)C1=CC=CC=C1I","InChI":"InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","InChIKey":"CJNZAXGUTKBIHP-UHFFFAOYSA-N","Average Mass":248.019,"Monoisotopic Mass":247.93342}
{"CAS":"53873-21-5","Substance Name":"3-[3-(Dimethylamino)propyl]-3-(3-methoxyphenyl)-4,4-dimethyl-2,6-piperidinedione","IUPAC Name":"3-[3-(Dimethylamino)propyl]-3-(3-methoxyphenyl)-4,4-dimethylpiperidine-2,6-dione","Molecular Formula":"C19H28N2O3","SMILES":"COC1=CC=CC(=C1)C1(CCCN(C)C)C(=O)NC(=O)CC1(C)C","InChI":"InChI=1/C19H28N2O3/c1-18(2)13-16(22)20-17(23)19(18,10-7-11-21(3)4)14-8-6-9-15(12-14)24-5/h6,8-9,12H,7,10-11,13H2,1-5H3,(H,20,22,23)","InChIKey":"UJFNSGBGJMRZKS-UHFFFAOYSA-N","Average Mass":332.444,"Monoisotopic Mass":332.20999}
{"CAS":"5315-79-7","Substance Name":"1-Hydroxypyrene","IUPAC Name":"Pyren-1-ol","Molecular Formula":"C16H10O","SMILES":"OC1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34","InChI":"InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H","InChIKey":"BIJNHUAPTJVVNQ-UHFFFAOYSA-N","Average Mass":218.255,"Monoisotopic Mass":218.07316}
{"CAS":"530-54-1","Substance Name":"1-(4-Methoxyphenyl)-2-(methylamino)propan-1-one","IUPAC Name":"1-(4-Methoxyphenyl)-2-(methylamino)propan-1-one","Molecular Formula":"C11H15NO2","SMILES":"CNC(C)C(=O)C1=CC=C(OC)C=C1","InChI":"InChI=1/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3","InChIKey":"MQUIHBQDYYAEMH-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"134523-03-8","Substance Name":"Atorvastatin calcium","IUPAC Name":"Calcium bis{(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate}","Molecular Formula":"C66H68CaF2N4O10","SMILES":"[Ca++].CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1.CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1","InChIKey":"FQCKMBLVYCEXJB-MNSAWQCASA-L","Average Mass":1155.363,"Monoisotopic Mass":1154.45294}
{"CAS":"738-87-4","Substance Name":"Sterculic acid","IUPAC Name":"8-(2-Octylcycloprop-1-en-1-yl)octanoic acid","Molecular Formula":"C19H34O2","SMILES":"CCCCCCCCC1=C(CCCCCCCC(O)=O)C1","InChI":"InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)","InChIKey":"PQRKPYLNZGDCFH-UHFFFAOYSA-N","Average Mass":294.479,"Monoisotopic Mass":294.25588}
{"CAS":"20406-62-6","Substance Name":"2-Keto-4-pentenoic acid","IUPAC Name":"2-Oxopent-4-enoic acid","Molecular Formula":"C5H6O3","SMILES":"OC(=O)C(=O)CC=C","InChI":"InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)","InChIKey":"NOXRYJAWRSNUJD-UHFFFAOYSA-N","Average Mass":114.1,"Monoisotopic Mass":114.03169}
{"CAS":"15192-76-4","Substance Name":"Copper(II) thiocyanate","Molecular Formula":"C2CuN2S2","SMILES":"[Cu++].[S-]C#N.[S-]C#N","InChI":"InChI=1S/2CHNS.Cu/c2*2-1-3;/h2*3H;/q;;+2/p-2","InChIKey":"BQVVSSAWECGTRN-UHFFFAOYSA-L","Average Mass":179.7,"Monoisotopic Mass":178.87989}
{"CAS":"NOCAS_1028497","Substance Name":"Salvinorin B methoxymethyl ether","Molecular Formula":"C23H30O8","SMILES":"[H][C@@]1(C[C@@]([H])(C(=O)OC)[C@]2(C)CC[C@@]3([H])C(=O)O[C@@]([H])(C[C@]3(C)C2C1=O)C1=COC=C1)OCOC","InChI":"InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1","InChIKey":"KFVUSZPWUZBAPF-LKTZHPIXSA-N","Average Mass":434.485,"Monoisotopic Mass":434.19407}
{"CAS":"1191-95-3","Substance Name":"Cyclobutanone","IUPAC Name":"Cyclobutanone","Molecular Formula":"C4H6O","SMILES":"O=C1CCC1","InChI":"InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2","InChIKey":"SHQSVMDWKBRBGB-UHFFFAOYSA-N","Average Mass":70.091,"Monoisotopic Mass":70.04187}
{"CAS":"10025-91-9","Substance Name":"Antimony trichloride","IUPAC Name":"Trichlorostibane","Molecular Formula":"Cl3Sb","SMILES":"Cl[Sb](Cl)Cl","InChI":"InChI=1S/3ClH.Sb/h3*1H;/q;;;+3/p-3","InChIKey":"FAPDDOBMIUGHIN-UHFFFAOYSA-K","Average Mass":228.11,"Monoisotopic Mass":225.81037}
{"CAS":"13465-41-3","Substance Name":"Permanganic acid","IUPAC Name":"Hydroxido[tris(oxido)]manganese","Molecular Formula":"HMnO4","SMILES":"O[Mn](=O)(=O)=O","InChI":"InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1","InChIKey":"ZJBYBXHCMWGGRR-UHFFFAOYSA-M","Average Mass":119.942,"Monoisotopic Mass":119.92553}
{"CAS":"NOCAS_1336709","Substance Name":"Amturnide"}
{"CAS":"145514-00-7","Substance Name":"4-(2-Amino-6-chloro-9H-purin-9-yl)-1,3-dioxolane-2-methanol","IUPAC Name":"[(2R,4S)-4-(2-Amino-6-chloro-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol","Molecular Formula":"C9H10ClN5O3","SMILES":"NC1=NC2=C(N=CN2[C@@H]2CO[C@@H](CO)O2)C(Cl)=N1","InChI":"InChI=1S/C9H10ClN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H2,11,13,14)/t4-,5+/m0/s1","InChIKey":"AHZYYPABMTXZCC-CRCLSJGQSA-N","Average Mass":271.66,"Monoisotopic Mass":271.04722}
{"CAS":"8002-09-3","Substance Name":"Pine oils"}
{"CAS":"7757-88-2","Substance Name":"Sulfurous acid, magnesium salt (1:1)","IUPAC Name":"Magnesium sulfite","Molecular Formula":"MgO3S","SMILES":"[Mg++].[O-]S([O-])=O","InChI":"InChI=1S/Mg.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2","InChIKey":"JESHZQPNPCJVNG-UHFFFAOYSA-L","Average Mass":104.36,"Monoisotopic Mass":103.94186}
{"CAS":"298-46-4","Substance Name":"Carbamazepine","IUPAC Name":"5H-Dibenzo[b,f]azepine-5-carboxamide","Molecular Formula":"C15H12N2O","SMILES":"NC(=O)N1C2=CC=CC=C2C=CC2=C1C=CC=C2","InChI":"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)","InChIKey":"FFGPTBGBLSHEPO-UHFFFAOYSA-N","Average Mass":236.274,"Monoisotopic Mass":236.09496}
{"CAS":"132328-45-1","Substance Name":"3-{2-[Di(propan-2-yl)amino]ethyl}-1H-indol-4-ol","IUPAC Name":"3-{2-[Di(propan-2-yl)amino]ethyl}-1H-indol-4-ol","Molecular Formula":"C16H24N2O","SMILES":"CC(C)N(CCC1=CNC2=C1C(O)=CC=C2)C(C)C","InChI":"InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)9-8-13-10-17-14-6-5-7-15(19)16(13)14/h5-7,10-12,17,19H,8-9H2,1-4H3","InChIKey":"KBRYKXCBGISXQV-UHFFFAOYSA-N","Average Mass":260.381,"Monoisotopic Mass":260.18886}
{"CAS":"89339-17-3","Substance Name":"Methyl (1R,2R,3S,5S)-3-[(2-hydroxybenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C17H21NO5","SMILES":"[H][C@@]12CC[C@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)OC(=O)C1=C(O)C=CC=C1","InChI":"InChI=1S/C17H21NO5/c1-18-10-7-8-12(18)15(17(21)22-2)14(9-10)23-16(20)11-5-3-4-6-13(11)19/h3-6,10,12,14-15,19H,7-9H2,1-2H3/t10-,12+,14-,15+/m0/s1","InChIKey":"PEISRHQJLATJPJ-MMMKDXCPSA-N","Average Mass":319.357,"Monoisotopic Mass":319.14197}
{"CAS":"552-86-3","Substance Name":"Ethanone, 1,2-di-2-furanyl-2-hydroxy-","IUPAC Name":"1,2-Di(furan-2-yl)-2-hydroxyethan-1-one","Molecular Formula":"C10H8O4","SMILES":"OC(C(=O)C1=CC=CO1)C1=CC=CO1","InChI":"InChI=1S/C10H8O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H","InChIKey":"MIJRFWVFNKQQDK-UHFFFAOYSA-N","Average Mass":192.17,"Monoisotopic Mass":192.04226}
{"CAS":"361455-74-5","Substance Name":"Staphylobactin"}
{"CAS":"1117893-19-2","Substance Name":"(2R,3S,5R)-2-(Hydroxymethyl)-5-(3-methoxynaphthalen-2-yl)oxolan-3-ol","Molecular Formula":"C16H18O4","SMILES":"[H][C@]1(CO)O[C@]([H])(C[C@@H]1O)C1=CC2=CC=CC=C2C=C1OC","InChI":"InChI=1S/C16H18O4/c1-19-14-7-11-5-3-2-4-10(11)6-12(14)15-8-13(18)16(9-17)20-15/h2-7,13,15-18H,8-9H2,1H3/t13-,15+,16+/m0/s1","InChIKey":"XVSHFDVHYNHNDU-NUEKZKHPSA-N","Average Mass":274.316,"Monoisotopic Mass":274.12051}
{"CAS":"3123-67-9","Substance Name":"Guanosine diphosphate mannose","Molecular Formula":"C16H25N5O16P2","SMILES":"NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1","InChIKey":"MVMSCBBUIHUTGJ-GDJBGNAASA-N","Average Mass":605.343,"Monoisotopic Mass":605.07715}
{"CAS":"10099-66-8","Substance Name":"Lutetium chloride (LuCl3)","IUPAC Name":"Lutetium trichloride","Molecular Formula":"Cl3Lu","SMILES":"Cl[Lu](Cl)Cl","InChI":"InChI=1S/3ClH.Lu/h3*1H;/q;;;+3/p-3","InChIKey":"AEDROEGYZIARPU-UHFFFAOYSA-K","Average Mass":281.32,"Monoisotopic Mass":279.84734}
{"CAS":"2268033-83-4","Substance Name":"trans-Phototrexate","Molecular Formula":"C20H19N7O5","SMILES":"NC1=NC2=C(C=C(C=C2)\\N=N\\C2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(N)=N1","InChI":"InChI=1S/C20H19N7O5/c21-17-13-9-12(5-6-14(13)24-20(22)25-17)27-26-11-3-1-10(2-4-11)18(30)23-15(19(31)32)7-8-16(28)29/h1-6,9,15H,7-8H2,(H,23,30)(H,28,29)(H,31,32)(H4,21,22,24,25)/b27-26+/t15-/m0/s1","InChIKey":"IODLJULYGHWOLC-HIUCBWPRSA-N","Average Mass":437.416,"Monoisotopic Mass":437.14477}
{"CAS":"592-85-8","Substance Name":"Mercuric thiocyanate","IUPAC Name":"Mercury bis(thiocyanate)","Molecular Formula":"C2HgN2S2","SMILES":"[Hg++].[S-]C#N.[S-]C#N","InChI":"InChI=1S/2CHNS.Hg/c2*2-1-3;/h2*3H;/q;;+2/p-2","InChIKey":"GBZANUMDJPCQHY-UHFFFAOYSA-L","Average Mass":316.75,"Monoisotopic Mass":317.92093}
{"CAS":"25635-88-5","Substance Name":"1H-Imidazol-5-amine, 1-(5-O-phosphono-beta-D-ribofuranosyl)","IUPAC Name":"1-(5-O-Phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine","Molecular Formula":"C8H14N3O7P","SMILES":"[H][C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)N1C=NC=C1N","InChI":"InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1","InChIKey":"PDACUKOKVHBVHJ-XVFCMESISA-N","Average Mass":295.188,"Monoisotopic Mass":295.05694}
{"CAS":"2638-94-0","Substance Name":"4,4'-Diazene-1,2-diylbis(4-cyanopentanoic acid)","IUPAC Name":"4,4'-Diazenediylbis(4-cyanopentanoic acid)","Molecular Formula":"C12H16N4O4","SMILES":"CC(CCC(O)=O)(N=NC(C)(CCC(O)=O)C#N)C#N","InChI":"InChI=1/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20)","InChIKey":"VFXXTYGQYWRHJP-UHFFFAOYSA-N","Average Mass":280.284,"Monoisotopic Mass":280.11716}
{"CAS":"31876-38-7","Substance Name":"Moniliformin","IUPAC Name":"3-Hydroxycyclobut-3-ene-1,2-dione","Molecular Formula":"C4H2O3","SMILES":"OC1=CC(=O)C1=O","InChI":"InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1,5H","InChIKey":"KGPQKNJSZNXOPV-UHFFFAOYSA-N","Average Mass":98.057,"Monoisotopic Mass":98.00039}
{"CAS":"174643-75-5","Substance Name":"4-[2-(Diphenylmethoxy)ethyl]-1-(phenylmethyl)piperidine","IUPAC Name":"1-Benzyl-4-[2-(diphenylmethoxy)ethyl]piperidine","Molecular Formula":"C27H31NO","SMILES":"C(CC1CCN(CC2=CC=CC=C2)CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C27H31NO/c1-4-10-24(11-5-1)22-28-19-16-23(17-20-28)18-21-29-27(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,23,27H,16-22H2","InChIKey":"WRSJONWBAYSODC-UHFFFAOYSA-N","Average Mass":385.551,"Monoisotopic Mass":385.24057}
{"CAS":"31262-37-0","Substance Name":"Tetrahydrocannabivarin","IUPAC Name":"(6aR,10aR)-6,6,9-Trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C19H26O2","SMILES":"[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCC)=CC(O)=C21","InChI":"InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1","InChIKey":"ZROLHBHDLIHEMS-HUUCEWRRSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"557-21-1","Substance Name":"Zinc cyanide","IUPAC Name":"Zinc dicyanide","Molecular Formula":"C2N2Zn","SMILES":"[Zn++].[C-]#N.[C-]#N","InChI":"InChI=1S/2CN.Zn/c2*1-2;/q2*-1;+2","InChIKey":"GTLDTDOJJJZVBW-UHFFFAOYSA-N","Average Mass":117.42,"Monoisotopic Mass":115.93529}
{"CAS":"NOCAS_1335994","Substance Name":"Lanthanum ytterbium oxide"}
{"CAS":"64-67-5","Substance Name":"Diethyl sulfate","IUPAC Name":"Diethyl sulfate","Molecular Formula":"C4H10O4S","SMILES":"CCOS(=O)(=O)OCC","InChI":"InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3","InChIKey":"DENRZWYUOJLTMF-UHFFFAOYSA-N","Average Mass":154.18,"Monoisotopic Mass":154.02998}
{"CAS":"1310153-27-5","Substance Name":"1-(2,3-Dihydro-1H-inden-5-yl)-N-methyl-2-propanamine","Molecular Formula":"C13H19N","SMILES":"CNC(C)CC1=CC2=C(CCC2)C=C1","InChI":"InChI=1/C13H19N/c1-10(14-2)8-11-6-7-12-4-3-5-13(12)9-11/h6-7,9-10,14H,3-5,8H2,1-2H3","InChIKey":"MHBKJTHGGWQKSG-UHFFFAOYNA-N","Average Mass":189.302,"Monoisotopic Mass":189.15175}
{"CAS":"108-08-7","Substance Name":"2,4-Dimethylpentane","IUPAC Name":"2,4-Dimethylpentane","Molecular Formula":"C7H16","SMILES":"CC(C)CC(C)C","InChI":"InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3","InChIKey":"BZHMBWZPUJHVEE-UHFFFAOYSA-N","Average Mass":100.205,"Monoisotopic Mass":100.1252}
{"CAS":"685-73-4","Substance Name":"D-Galacturonic acid","IUPAC Name":"D-Galacturonic acid","Molecular Formula":"C6H10O7","SMILES":"O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O","InChI":"InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1","InChIKey":"IAJILQKETJEXLJ-RSJOWCBRSA-N","Average Mass":194.139,"Monoisotopic Mass":194.04265}
{"CAS":"1185283-97-9","Substance Name":"ADSB-FUB-187","Molecular Formula":"C26H31ClFN5O4S","SMILES":"CC(C)(C)[C@H](NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=C(Cl)C=CC=C12)C(=O)NCCNS(=O)(=O)C1CC1","InChI":"InChI=1S/C26H31ClFN5O4S/c1-26(2,3)23(25(35)29-13-14-30-38(36,37)18-11-12-18)31-24(34)21-19-5-4-6-20(27)22(19)33(32-21)15-16-7-9-17(28)10-8-16/h4-10,18,23,30H,11-15H2,1-3H3,(H,29,35)(H,31,34)/t23-/m1/s1","InChIKey":"UANJTRHQSBHCID-HSZRJFAPSA-N","Average Mass":564.07,"Monoisotopic Mass":563.17693}
{"CAS":"2785-29-7","Substance Name":"Potassium, (phenylmethyl)-","IUPAC Name":"Potassium phenylmethanide","Molecular Formula":"C7H7K","SMILES":"[K+].[CH2-]C1=CC=CC=C1","InChI":"InChI=1S/C7H7.K/c1-7-5-3-2-4-6-7;/h2-6H,1H2;/q-1;+1","InChIKey":"KBGJIKKXNIQHQH-UHFFFAOYSA-N","Average Mass":130.231,"Monoisotopic Mass":130.01848}
{"CAS":"15423-57-1","Substance Name":"Germacrene B","Molecular Formula":"C15H24","SMILES":"CC(C)=C1CC\\C(C)=C/CC\\C(C)=C/C1","InChI":"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9-","InChIKey":"GXEGJTGWYVZSNR-OMQMMEOVSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"7206-76-0","Substance Name":"2-Phenyl-2-ethylmalondiamide","IUPAC Name":"2-Ethyl-2-phenylpropanediamide","Molecular Formula":"C11H14N2O2","SMILES":"CCC(C(N)=O)(C(N)=O)C1=CC=CC=C1","InChI":"InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)","InChIKey":"JFZHPFOXAAIUMB-UHFFFAOYSA-N","Average Mass":206.245,"Monoisotopic Mass":206.10553}
{"CAS":"13593-03-8","Substance Name":"Quinalphos","IUPAC Name":"O,O-Diethyl O-quinoxalin-2-yl phosphorothioate","Molecular Formula":"C12H15N2O3PS","SMILES":"CCOP(=S)(OCC)OC1=CN=C2C=CC=CC2=N1","InChI":"InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3","InChIKey":"JYQUHIFYBATCCY-UHFFFAOYSA-N","Average Mass":298.3,"Monoisotopic Mass":298.0541}
{"CAS":"163000-63-3","Substance Name":"Neboglamine","IUPAC Name":"N-(4,4-Dimethylcyclohexyl)-L-alpha-glutamine","Molecular Formula":"C13H24N2O3","SMILES":"CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(O)=O","InChI":"InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1","InChIKey":"VCRGLZYPNNAVRP-JTQLQIEISA-N","Average Mass":256.346,"Monoisotopic Mass":256.17869}
{"CAS":"3632-91-5","Substance Name":"Magnesium gluconate anhydrous","IUPAC Name":"Magnesium di(D-gluconate)","Molecular Formula":"C12H22MgO14","SMILES":"[Mg++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1","InChIKey":"CTUVIUYTHWPELF-IYEMJOQQSA-L","Average Mass":414.599,"Monoisotopic Mass":414.086}
{"CAS":"7440-34-8","Substance Name":"Actinium","IUPAC Name":"Actinium","Molecular Formula":"Ac","SMILES":"[Ac]","InChI":"InChI=1S/Ac","InChIKey":"QQINRWTZWGJFDB-UHFFFAOYSA-N","Average Mass":227,"Monoisotopic Mass":227}
{"CAS":"137275-81-1","Substance Name":"Osemozotan","IUPAC Name":"3-[(2H-1,3-Benzodioxol-5-yl)oxy]-N-{[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}propan-1-amine","Molecular Formula":"C19H21NO5","SMILES":"C(CNC[C@H]1COC2=CC=CC=C2O1)COC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/t15-/m0/s1","InChIKey":"MEEQBDCQPIZMLY-HNNXBMFYSA-N","Average Mass":343.379,"Monoisotopic Mass":343.14197}
{"CAS":"2152-64-9","Substance Name":"C.I. Solvent Blue 23, monohydrochloride","IUPAC Name":"N,N'-[{[4-(Phenylimino)cyclohexa-2,5-dien-1-ylidene]methylene}di(4,1-phenylene)]dianiline--hydrogen chloride (1/1)","Molecular Formula":"C37H30ClN3","SMILES":"Cl.N(C1=CC=CC=C1)C1=CC=C(C=C1)C(C1=CC=C(NC2=CC=CC=C2)C=C1)=C1C=CC(C=C1)=NC1=CC=CC=C1","InChI":"InChI=1S/C37H29N3.ClH/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;/h1-27,38-39H;1H","InChIKey":"JMCKWTQLJNQCTD-UHFFFAOYSA-N","Average Mass":552.12,"Monoisotopic Mass":551.21283}
{"CAS":"143-24-8","Substance Name":"2,5,8,11,14-Pentaoxapentadecane","IUPAC Name":"2,5,8,11,14-Pentaoxapentadecane","Molecular Formula":"C10H22O5","SMILES":"COCCOCCOCCOCCOC","InChI":"InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3","InChIKey":"ZUHZGEOKBKGPSW-UHFFFAOYSA-N","Average Mass":222.281,"Monoisotopic Mass":222.14672}
{"CAS":"480-34-2","Substance Name":"Eugenin","IUPAC Name":"5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one","Molecular Formula":"C11H10O4","SMILES":"COC1=CC(O)=C2C(=O)C=C(C)OC2=C1","InChI":"InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","InChIKey":"SUTUBQHKZRNZRA-UHFFFAOYSA-N","Average Mass":206.197,"Monoisotopic Mass":206.05791}
{"CAS":"154-21-2","Substance Name":"Lincomycin","IUPAC Name":"Methyl 6,8-dideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-D-erythro-alpha-D-galacto-octopyranoside","Molecular Formula":"C18H34N2O6S","SMILES":"CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1","InChIKey":"OJMMVQQUTAEWLP-KIDUDLJLSA-N","Average Mass":406.54,"Monoisotopic Mass":406.21376}
{"CAS":"31690-09-2","Substance Name":"Levomefolinic acid","IUPAC Name":"N-[4-({[(6S)-2-Amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid","Molecular Formula":"C20H25N7O6","SMILES":"CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2","InChI":"InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1","InChIKey":"ZNOVTXRBGFNYRX-STQMWFEESA-N","Average Mass":459.463,"Monoisotopic Mass":459.18663}
{"CAS":"141-01-5","Substance Name":"Ferrous fumarate","IUPAC Name":"Iron(2+) (2E)-but-2-enedioate","Molecular Formula":"C4H2FeO4","SMILES":"[Fe++].[O-]C(=O)\\C=C\\C([O-])=O","InChI":"InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;","InChIKey":"PMVSDNDAUGGCCE-TYYBGVCCSA-L","Average Mass":169.901,"Monoisotopic Mass":169.93025}
{"CAS":"29892-37-3","Substance Name":"Chloro(dimethyl sulfide)gold(I)","Molecular Formula":"C2H6AuClS","SMILES":"Cl[Au].CSC","InChI":"InChI=1S/C2H6S.Au.ClH/c1-3-2;;/h1-2H3;;1H/q;+1;/p-1","InChIKey":"YQALRAGCVWJXGB-UHFFFAOYSA-M","Average Mass":294.55,"Monoisotopic Mass":293.95444}
{"CAS":"37244-00-1","Substance Name":"Vermiculine","Molecular Formula":"C20H24O8","SMILES":"CC(=O)C[C@@H]1CCC(=O)\\C=C\\C(=O)O[C@H](CC(C)=O)CCC(=O)\\C=C\\C(=O)O1","InChI":"InChI=1/C20H24O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,17-18H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t17-,18-/s2","InChIKey":"CFDVIOQSLRJWSU-ZYAUOHCQNA-N","Average Mass":392.404,"Monoisotopic Mass":392.14712}
{"CAS":"86-86-2","Substance Name":"1-Naphthaleneacetamide","IUPAC Name":"2-(Naphthalen-1-yl)acetamide","Molecular Formula":"C12H11NO","SMILES":"NC(=O)CC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)","InChIKey":"XFNJVKMNNVCYEK-UHFFFAOYSA-N","Average Mass":185.226,"Monoisotopic Mass":185.08406}
{"CAS":"491-70-3","Substance Name":"Luteolin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H","InChIKey":"IQPNAANSBPBGFQ-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"51-12-7","Substance Name":"Nialamide","IUPAC Name":"N-Benzyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide","Molecular Formula":"C16H18N4O2","SMILES":"O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1","InChI":"InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)","InChIKey":"NOIIUHRQUVNIDD-UHFFFAOYSA-N","Average Mass":298.346,"Monoisotopic Mass":298.14298}
{"CAS":"110346-23-1","Substance Name":"Hexolame","IUPAC Name":"17beta-[(6-Hydroxyhexyl)amino]estra-1(10),2,4-trien-3-ol","Molecular Formula":"C24H37NO2","SMILES":"[H][C@@]12CC[C@H](NCCCCCCO)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C24H37NO2/c1-24-13-12-20-19-9-7-18(27)16-17(19)6-8-21(20)22(24)10-11-23(24)25-14-4-2-3-5-15-26/h7,9,16,20-23,25-27H,2-6,8,10-15H2,1H3/t20-,21-,22+,23+,24+/m1/s1","InChIKey":"DPRSBWGNESQTLG-DJCPXJLLSA-N","Average Mass":371.565,"Monoisotopic Mass":371.28243}
{"CAS":"1066-35-9","Substance Name":"Chlorodimethylsilane","IUPAC Name":"Chloro(dimethyl)silane","Molecular Formula":"C2H7ClSi","SMILES":"C[SiH](C)Cl","InChI":"InChI=1S/C2H7ClSi/c1-4(2)3/h4H,1-2H3","InChIKey":"YGHUUVGIRWMJGE-UHFFFAOYSA-N","Average Mass":94.61,"Monoisotopic Mass":94.00056}
{"CAS":"3000-39-3","Substance Name":"Quingestanol acetate","IUPAC Name":"3-(Cyclopentyloxy)-17alpha-19-norpregna-3,5-dien-20-yn-17-yl acetate","Molecular Formula":"C27H36O3","SMILES":"[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(OC4CCCC4)=CC3=CC[C@@]21[H]","InChI":"InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1","InChIKey":"FLGJKPPXEKYCBY-AKCFYGDASA-N","Average Mass":408.582,"Monoisotopic Mass":408.26644}
{"CAS":"12025-32-0","Substance Name":"Germanium monosulfide","IUPAC Name":"Germanethione","Molecular Formula":"GeH2S","SMILES":"S=[GeH2]","InChI":"InChI=1S/GeH2S/c1-2/h1H2","InChIKey":"UQMCSSLUTFUDSN-UHFFFAOYSA-N","Average Mass":106.71,"Monoisotopic Mass":107.9089}
{"CAS":"36330-85-5","Substance Name":"Fenbufen","IUPAC Name":"4-([1,1'-Biphenyl]-4-yl)-4-oxobutanoic acid","Molecular Formula":"C16H14O3","SMILES":"OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)","InChIKey":"ZPAKPRAICRBAOD-UHFFFAOYSA-N","Average Mass":254.285,"Monoisotopic Mass":254.09429}
{"CAS":"44606-75-9","Substance Name":"Beryllium azide (Be(N3)2)","Molecular Formula":"BeN6","SMILES":"[Be++].[N-]=[N+]=[N-].[N-]=[N+]=[N-]","InChI":"InChI=1S/Be.2N3/c;2*1-3-2/q+2;2*-1","InChIKey":"FGTDFEYQGIRFTE-UHFFFAOYSA-N","Average Mass":93.054,"Monoisotopic Mass":93.03063}
{"CAS":"170846-74-9","Substance Name":"Chlorohydroxyphenylglycine","IUPAC Name":"Amino(2-chloro-5-hydroxyphenyl)acetic acid","Molecular Formula":"C8H8ClNO3","SMILES":"NC(C(O)=O)C1=C(Cl)C=CC(O)=C1","InChI":"InChI=1S/C8H8ClNO3/c9-6-2-1-4(11)3-5(6)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)","InChIKey":"UNIDAFCQFPGYJJ-UHFFFAOYSA-N","Average Mass":201.61,"Monoisotopic Mass":201.01927}
{"CAS":"137945-48-3","Substance Name":"Lenabasum","IUPAC Name":"(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran-9-carboxylic acid","Molecular Formula":"C25H36O4","SMILES":"[H][C@@]12CC(=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC)C(O)=O","InChI":"InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1","InChIKey":"YCHYFHOSGQABSW-RTBURBONSA-N","Average Mass":400.559,"Monoisotopic Mass":400.26136}
{"CAS":"NOCAS_1045499","Substance Name":"Neamphamide A","Molecular Formula":"C75H125N21O23","SMILES":"[H][C@](C)(O)[C@@]1([H])NC(=O)[C@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CC(N)=O)NC(=O)[C@]([H])(C)[C@]([H])(O)C([H])(C)CC(C)C)C([H])(C)[C@@H](C)C(N)=O)[C@@H](C)OC(=O)[C@]2([H])CCCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@H](OC)C1=CC=C(O)C=C1","InChI":"InChI=1S/C75H125N21O23/c1-33(2)29-35(5)57(102)38(8)62(106)88-45(31-51(77)100)64(108)86-43(17-15-26-84-74(80)81)58(103)59(104)70(114)91-53(36(6)37(7)61(79)105)66(110)93-55-40(10)119-73(117)49-19-13-14-28-96(49)72(116)47(32-52(78)101)90-69(113)56(60(118-12)41-20-22-42(98)23-21-41)94-65(109)48(24-25-50(76)99)95(11)71(115)46(30-34(3)4)89-63(107)44(18-16-27-85-75(82)83)87-67(111)54(39(9)97)92-68(55)112/h20-23,33-40,43-49,53-60,97-98,102-104H,13-19,24-32H2,1-12H3,(H2,76,99)(H2,77,100)(H2,78,101)(H2,79,105)(H,86,108)(H,87,111)(H,88,106)(H,89,107)(H,90,113)(H,91,114)(H,92,112)(H,93,110)(H,94,109)(H4,80,81,84)(H4,82,83,85)/t35-,36+,37-,38-,39-,40-,43+,44-,45+,46+,47-,48+,49+,53+,54-,55-,56+,57-,58-,59-,60-/m1/s1","InChIKey":"MFLVVHMXLFFREB-WULOGODSSA-N","Average Mass":1688.949,"Monoisotopic Mass":1687.92572}
{"CAS":"12036-09-8","Substance Name":"Rhenium oxide (ReO2)","IUPAC Name":"Bis(oxido)rhenium","Molecular Formula":"O2Re","SMILES":"O=[Re]=O","InChI":"InChI=1S/2O.Re","InChIKey":"WXBOMIKEWRRKBB-UHFFFAOYSA-N","Average Mass":218.205,"Monoisotopic Mass":218.94558}
{"CAS":"529-36-2","Substance Name":"1-Naphthalenethiol","IUPAC Name":"Naphthalene-1-thiol","Molecular Formula":"C10H8S","SMILES":"SC1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C10H8S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H","InChIKey":"SEXOVMIIVBKGGM-UHFFFAOYSA-N","Average Mass":160.23,"Monoisotopic Mass":160.03467}
{"CAS":"102783-24-4","Substance Name":"4-Azaniumyl-4-carboxy-N-[(dimethylamino)(iminio)methyl]butan-1-aminide","IUPAC Name":"(4S)-4-Azaniumyl-4-carboxy-N-[(dimethylamino)(iminio)methyl]butan-1-aminide","Molecular Formula":"C8H19N4O2","SMILES":"[H][C@]([NH3+])(CCC[N-]C(=[NH2+])N(C)C)C(O)=O","InChI":"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H3,10,11,13,14)/p+1/t6-/m0/s1","InChIKey":"JQJOPUQWJYPVOA-LURJTMIESA-O","Average Mass":203.265,"Monoisotopic Mass":203.15025}
{"CAS":"78-70-6","Substance Name":"Linalool","IUPAC Name":"3,7-Dimethylocta-1,6-dien-3-ol","Molecular Formula":"C10H18O","SMILES":"CC(C)=CCCC(C)(O)C=C","InChI":"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3","InChIKey":"CDOSHBSSFJOMGT-UHFFFAOYSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"23152-29-6","Substance Name":"Virginiamycin S1","IUPAC Name":"N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-Benzyl-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydr\noxypyridine-2-carboxamide","Molecular Formula":"C43H49N7O10","SMILES":"[H][C@@]12CC(=O)CCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC2=O)C1=CC=CC=C1","InChI":"InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1","InChIKey":"FEPMHVLSLDOMQC-IYPFLVAKSA-N","Average Mass":823.904,"Monoisotopic Mass":823.35409}
{"CAS":"112-42-5","Substance Name":"1-Undecanol","IUPAC Name":"Undecan-1-ol","Molecular Formula":"C11H24O","SMILES":"CCCCCCCCCCCO","InChI":"InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3","InChIKey":"KJIOQYGWTQBHNH-UHFFFAOYSA-N","Average Mass":172.312,"Monoisotopic Mass":172.18272}
{"CAS":"120-46-7","Substance Name":"1,3-Diphenyl-1,3-propanedione","IUPAC Name":"1,3-Diphenylpropane-1,3-dione","Molecular Formula":"C15H12O2","SMILES":"O=C(CC(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2","InChIKey":"NZZIMKJIVMHWJC-UHFFFAOYSA-N","Average Mass":224.259,"Monoisotopic Mass":224.08373}
{"CAS":"696-04-8","Substance Name":"Dihydro-5-methyl-2,4(1H,3H)-pyrimidinedione","IUPAC Name":"5-Methyl-1,3-diazinane-2,4-dione","Molecular Formula":"C5H8N2O2","SMILES":"CC1CNC(=O)NC1=O","InChI":"InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)","InChIKey":"NBAKTGXDIBVZOO-UHFFFAOYSA-N","Average Mass":128.131,"Monoisotopic Mass":128.05858}
{"CAS":"858131-65-4","Substance Name":"5-(alpha-Methyl-4-bromobenzylamino)phosphonomethyl-1,4-dihydroquinoxaline-2,3-dione"}
{"CAS":"22204-53-1","Substance Name":"Naproxen","IUPAC Name":"(2S)-2-(6-Methoxynaphthalen-2-yl)propanoic acid","Molecular Formula":"C14H14O3","SMILES":"COC1=CC2=CC=C(C=C2C=C1)[C@H](C)C(O)=O","InChI":"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1","InChIKey":"CMWTZPSULFXXJA-VIFPVBQESA-N","Average Mass":230.263,"Monoisotopic Mass":230.09429}
{"CAS":"87-41-2","Substance Name":"Phthalide","IUPAC Name":"2-Benzofuran-1(3H)-one","Molecular Formula":"C8H6O2","SMILES":"O=C1OCC2=CC=CC=C12","InChI":"InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2","InChIKey":"WNZQDUSMALZDQF-UHFFFAOYSA-N","Average Mass":134.134,"Monoisotopic Mass":134.03678}
{"CAS":"4682-03-5","Substance Name":"2,4-Cyclohexadien-1-one, 6-diazo-2,4-dinitro-","IUPAC Name":"6-Diazo-2,4-dinitrocyclohexa-2,4-dien-1-one","Molecular Formula":"C6H2N4O5","SMILES":"[O-][N+](=O)C1=CC(=[N+]=[N-])C(=O)C(=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H2N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2H","InChIKey":"IUKSYUOJRHDWRR-UHFFFAOYSA-N","Average Mass":210.105,"Monoisotopic Mass":210.00252}
{"CAS":"165534-43-0","Substance Name":"3-[(Diethoxyphosphoryl)oxy]-1,2,3-benzotriazin-4(3H)-one","IUPAC Name":"3-[(Diethoxyphosphoryl)oxy]-1,2,3-benzotriazin-4(3H)-one","Molecular Formula":"C11H14N3O5P","SMILES":"CCOP(=O)(OCC)ON1N=NC2=CC=CC=C2C1=O","InChI":"InChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3","InChIKey":"AJDPNPAGZMZOMN-UHFFFAOYSA-N","Average Mass":299.223,"Monoisotopic Mass":299.06711}
{"CAS":"76596-57-1","Substance Name":"3-Bromo-alpha-(((1,1-dimethylethyl)amino)methyl)isoxazole-5-methanol","IUPAC Name":"1-(3-Bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethan-1-ol","Molecular Formula":"C9H15BrN2O2","SMILES":"CC(C)(C)NCC(O)C1=CC(Br)=NO1","InChI":"InChI=1/C9H15BrN2O2/c1-9(2,3)11-5-6(13)7-4-8(10)12-14-7/h4,6,11,13H,5H2,1-3H3","InChIKey":"JBRBWHCVRGURBA-UHFFFAOYSA-N","Average Mass":263.135,"Monoisotopic Mass":262.03169}
{"CAS":"8013-00-1","Substance Name":"Terpinene"}
{"CAS":"172483-63-5","Substance Name":"Difluoropine","Molecular Formula":"C22H23F2NO3","SMILES":"COC(=O)[C@H]1C[C@H]2CC[C@H](N2)[C@H]1OC(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C22H23F2NO3/c1-27-22(26)18-12-17-10-11-19(25-17)21(18)28-20(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21,25H,10-12H2,1H3/t17-,18+,19+,21+/m1/s1","InChIKey":"NKWQQWJWCNDZSC-JKBKZWBZSA-N","Average Mass":387.427,"Monoisotopic Mass":387.1646}
{"CAS":"128-39-2","Substance Name":"2,6-Di-tert-butylphenol","IUPAC Name":"2,6-Di-tert-butylphenol","Molecular Formula":"C14H22O","SMILES":"CC(C)(C)C1=CC=CC(=C1O)C(C)(C)C","InChI":"InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3","InChIKey":"DKCPKDPYUFEZCP-UHFFFAOYSA-N","Average Mass":206.329,"Monoisotopic Mass":206.16707}
{"CAS":"13478-20-1","Substance Name":"Phosphoric trifluoride","IUPAC Name":"Phosphoric trifluoride","Molecular Formula":"F3OP","SMILES":"FP(F)(F)=O","InChI":"InChI=1S/F3OP/c1-5(2,3)4","InChIKey":"FFUQCRZBKUBHQT-UHFFFAOYSA-N","Average Mass":103.968,"Monoisotopic Mass":103.96389}
{"CAS":"62-50-0","Substance Name":"Ethyl methanesulfonate","IUPAC Name":"Ethyl methanesulfonate","Molecular Formula":"C3H8O3S","SMILES":"CCOS(C)(=O)=O","InChI":"InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3","InChIKey":"PLUBXMRUUVWRLT-UHFFFAOYSA-N","Average Mass":124.15,"Monoisotopic Mass":124.01941}
{"CAS":"61583-60-6","Substance Name":"Molybdenum zinc oxide"}
{"CAS":"92761-26-7","Substance Name":"Ecamsule","IUPAC Name":"(1,4-Phenylenebis{(E)-methanylylidene[(3E)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl-3-ylidene]})dimethanesulfonic acid","Molecular Formula":"C28H34O8S2","SMILES":"CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)\\C2=C\\C1=CC=C(\\C=C2/C3CCC(CS(O)(=O)=O)(C2=O)C3(C)C)C=C1","InChI":"InChI=1/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13+,20-14+","InChIKey":"HEAHZSUCFKFERC-IWGRKNQJSA-N","Average Mass":562.69,"Monoisotopic Mass":562.16951}
{"CAS":"147-81-9","Substance Name":"Arabinose","IUPAC Name":"D-Arabinose","Molecular Formula":"C5H10O5","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)C=O","InChI":"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1","InChIKey":"PYMYPHUHKUWMLA-WDCZJNDASA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"NOCAS_860526","Substance Name":"2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid","IUPAC Name":"2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid","Molecular Formula":"C21H39NO6","SMILES":"CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(O)=O","InChI":"InChI=1/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)","InChIKey":"ZZIKIHCNFWXKDY-UHFFFAOYSA-N","Average Mass":401.544,"Monoisotopic Mass":401.27774}
{"CAS":"79617-96-2","Substance Name":"Sertraline","IUPAC Name":"(1S,4S)-4-(3,4-Dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine","Molecular Formula":"C17H17Cl2N","SMILES":"CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1","InChIKey":"VGKDLMBJGBXTGI-SJCJKPOMSA-N","Average Mass":306.23,"Monoisotopic Mass":305.0738}
{"CAS":"132943-68-1","Substance Name":"Swinholide B","Molecular Formula":"C77H130O20","SMILES":"COC1CC(C)OC(CCC(C)C(O)C(C)C2OC(=O)\\C=C/C(C)=CCC(O)CC3OC(CC=C3)CC(OC)C(C)C(O)CC(O)C(C)C(OC(=O)\\C=C/C(C)=CCC(O)CC3OC(CC=C3)CC(CC(O)CC(O)C2C)OC)C(C)C(O)C(C)CCC2CC(CC(C)O2)OC)C1","InChI":"InChI=1/C77H130O20/c1-45-22-28-56(78)36-59-18-16-20-61(94-59)40-67(90-14)38-58(80)39-68(81)52(8)76(54(10)74(86)47(3)26-30-63-41-65(88-12)34-49(5)92-63)96-72(84)32-24-46(2)23-29-57(79)37-60-19-17-21-62(95-60)43-71(91-15)51(7)69(82)44-70(83)53(9)77(97-73(85)33-25-45)55(11)75(87)48(4)27-31-64-42-66(89-13)35-50(6)93-64/h16-19,22-25,32-33,47-71,74-83,86-87H,20-21,26-31,34-44H2,1-15H3/b32-24-,33-25-,45-22-,46-23+","InChIKey":"UBEMSBNKOSVIQI-LMSXLTDKNA-N","Average Mass":1375.867,"Monoisotopic Mass":1374.91555}
{"CAS":"103-79-7","Substance Name":"1-Phenylacetone","IUPAC Name":"1-Phenylpropan-2-one","Molecular Formula":"C9H10O","SMILES":"CC(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChIKey":"QCCDLTOVEPVEJK-UHFFFAOYSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"67-20-9","Substance Name":"Nitrofurantoin","IUPAC Name":"1-{[(5-Nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione","Molecular Formula":"C8H6N4O5","SMILES":"[O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O","InChI":"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)","InChIKey":"NXFQHRVNIOXGAQ-UHFFFAOYSA-N","Average Mass":238.159,"Monoisotopic Mass":238.03382}
{"CAS":"101-21-3","Substance Name":"Chlorpropham","IUPAC Name":"Propan-2-yl (3-chlorophenyl)carbamate","Molecular Formula":"C10H12ClNO2","SMILES":"CC(C)OC(=O)NC1=CC=CC(Cl)=C1","InChI":"InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)","InChIKey":"CWJSHJJYOPWUGX-UHFFFAOYSA-N","Average Mass":213.66,"Monoisotopic Mass":213.05566}
{"CAS":"62-75-9","Substance Name":"N-Nitrosodimethylamine","IUPAC Name":"N,N-Dimethylnitrous amide","Molecular Formula":"C2H6N2O","SMILES":"CN(C)N=O","InChI":"InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3","InChIKey":"UMFJAHHVKNCGLG-UHFFFAOYSA-N","Average Mass":74.083,"Monoisotopic Mass":74.04801}
{"CAS":"94113-89-0","Substance Name":"Coke (coal), brown-coal tar pitch"}
{"CAS":"NOCAS_1335993","Substance Name":"(S)-1-(3-Hydroxy-4-([11C]methylamino)butyl)-3-phenyl-1,3-dihydrobenzo[c][1,2,5]thiadiazole,2,2-dioxide","Molecular Formula":"C16[11C]H21N3O3S","SMILES":"[11CH3]NC[C@@H](O)CCN1C2=C(C=CC=C2)N(C2=CC=CC=C2)S1(=O)=O","InChI":"InChI=1S/C17H21N3O3S/c1-18-13-15(21)11-12-19-16-9-5-6-10-17(16)20(24(19,22)23)14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3/t15-/m0/s1/i1-1","InChIKey":"OIFBYCGNUDQJBL-FZTOSIJBSA-N","Average Mass":346.43,"Monoisotopic Mass":346.1418}
{"CAS":"54063-32-0","Substance Name":"Clobetasone","Molecular Formula":"C22H26ClFO4","SMILES":"[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)CC(=O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1","InChIKey":"XXIFVOHLGBURIG-OZCCCYNHSA-N","Average Mass":408.89,"Monoisotopic Mass":408.15037}
{"CAS":"11047-01-1","Substance Name":"Bacteriocins"}
{"CAS":"1314-60-9","Substance Name":"Antimony pentoxide","IUPAC Name":"1lambda~5~,3lambda~5~-Distiboxane-1,1,3,3-tetrone","Molecular Formula":"O5Sb2","SMILES":"O=[Sb](=O)O[Sb](=O)=O","InChI":"InChI=1S/5O.2Sb","InChIKey":"LJCFOYOSGPHIOO-UHFFFAOYSA-N","Average Mass":323.515,"Monoisotopic Mass":321.78219}
{"CAS":"320367-13-3","Substance Name":"Lixisenatide","Molecular Formula":"C645H1041N183O195S3","Average Mass":14575.69,"Monoisotopic Mass":14566.63297}
{"CAS":"209467-52-7","Substance Name":"Ceftobiprole","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-{(E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C20H22N8O6S2","SMILES":"[H][C@]12SCC(\\C=C3/CCN([C@@H]4CCNC4)C3=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\\C1=NSC(N)=N1)C(O)=O","InChI":"InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1","InChIKey":"VOAZJEPQLGBXGO-SDAWRPRTSA-N","Average Mass":534.57,"Monoisotopic Mass":534.11037}
{"CAS":"13746-66-2","Substance Name":"Potassium ferricyanide","IUPAC Name":"Iron(3+) potassium cyanide (1/3/6)","Molecular Formula":"C6FeK3N6","SMILES":"[K+].[K+].[K+].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N","InChI":"InChI=1S/6CN.Fe.3K/c6*1-2;;;;/q6*-1;+3;3*+1","InChIKey":"BYGOPQKDHGXNCD-UHFFFAOYSA-N","Average Mass":329.248,"Monoisotopic Mass":328.8445}
{"CAS":"1098-45-9","Substance Name":"Pregnanetriol","IUPAC Name":"(20S)-5beta-Pregnane-3alpha,17,20-triol","Molecular Formula":"C21H36O3","SMILES":"[H][C@@]12CC[C@](O)([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1","InChIKey":"SCPADBBISMMJAW-UHHUKTEYSA-N","Average Mass":336.516,"Monoisotopic Mass":336.26644}
{"CAS":"582-04-7","Substance Name":"Aurone","IUPAC Name":"2-Benzylidene-1-benzofuran-3(2H)-one","Molecular Formula":"C15H10O2","SMILES":"O=C1C(OC2=CC=CC=C12)=CC1=CC=CC=C1","InChI":"InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H","InChIKey":"OMUOMODZGKSORV-UHFFFAOYSA-N","Average Mass":222.243,"Monoisotopic Mass":222.06808}
{"CAS":"NOCAS_1336300","Substance Name":"Megestrol caproate","Molecular Formula":"C28H40O4","SMILES":"[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C28H40O4/c1-6-7-8-9-25(31)32-28(19(3)29)15-12-23-21-16-18(2)24-17-20(30)10-13-26(24,4)22(21)11-14-27(23,28)5/h16-17,21-23H,6-15H2,1-5H3/t21-,22+,23+,26-,27+,28+/m1/s1","InChIKey":"XDVHIXRJLWUKRR-ORZTVLAMSA-N","Average Mass":440.624,"Monoisotopic Mass":440.29266}
{"CAS":"291-79-2","Substance Name":"1,2-Oxazepine","IUPAC Name":"1,2-Oxazepine","Molecular Formula":"C5H5NO","SMILES":"O1C=CC=CC=N1","InChI":"InChI=1S/C5H5NO/c1-2-4-6-7-5-3-1/h1-5H","InChIKey":"SFJGCXYXEFWEBK-UHFFFAOYSA-N","Average Mass":95.101,"Monoisotopic Mass":95.03711}
{"CAS":"15470-58-3","Substance Name":"Stilbostat","Molecular Formula":"C28H34Cl4N2O4","SMILES":"CC\\C(=C(\\CC)C1=CC=C(OC(=O)N(CCCl)CCCl)C=C1)C1=CC=C(OC(=O)N(CCCl)CCCl)C=C1","InChI":"InChI=1S/C28H34Cl4N2O4/c1-3-25(21-5-9-23(10-6-21)37-27(35)33(17-13-29)18-14-30)26(4-2)22-7-11-24(12-8-22)38-28(36)34(19-15-31)20-16-32/h5-12H,3-4,13-20H2,1-2H3/b26-25+","InChIKey":"BOIZOYRDXIYMCY-OCEACIFDSA-N","Average Mass":604.39,"Monoisotopic Mass":602.12727}
{"CAS":"1189131-55-2","Substance Name":"Cucurbalsaminol B","IUPAC Name":"(1S,4S,7S,23E)-7-Methoxy-9alpha,10,14-trimethyl-8beta-4,9-cyclo-9,10-secocholesta-5,23-diene-1,12beta,25-triol","Molecular Formula":"C31H52O4","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](OC)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)C[C@@H](O)[C@]12C)[C@H](C)C\\C=C\\C(C)(C)O","InChI":"InChI=1S/C31H52O4/c1-19(11-10-15-27(2,3)34)20-14-16-30(7)26-23(35-9)17-22-21(12-13-24(32)28(22,4)5)29(26,6)18-25(33)31(20,30)8/h10,15,17,19-21,23-26,32-34H,11-14,16,18H2,1-9H3/b15-10+/t19-,20-,21-,23+,24+,25-,26-,29+,30+,31+/m1/s1","InChIKey":"OSNWCRUHKQXEMA-KOBRMIIQSA-N","Average Mass":488.753,"Monoisotopic Mass":488.38656}
{"CAS":"25067-11-2","Substance Name":"Hexafluoropropene tetrafluoroethylene polymer"}
{"CAS":"676-58-4","Substance Name":"Chloro(methyl)magnesium","IUPAC Name":"Chlorido(methyl)magnesium","Molecular Formula":"CH3ClMg","SMILES":"C[Mg]Cl","InChI":"InChI=1S/CH3.ClH.Mg/h1H3;1H;/q;;+1/p-1","InChIKey":"RQNMYNYHBQQZSP-UHFFFAOYSA-M","Average Mass":74.79,"Monoisotopic Mass":73.97737}
{"CAS":"13530-65-9","Substance Name":"Zinc chromate","IUPAC Name":"Zinc tetraoxidochromate(2-)","Molecular Formula":"CrO4Zn","SMILES":"[Zn++].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.4O.Zn/q;;;2*-1;+2","InChIKey":"NDKWCCLKSWNDBG-UHFFFAOYSA-N","Average Mass":181.37,"Monoisotopic Mass":179.84931}
{"CAS":"2099681-31-7","Substance Name":"N-{2-[1'-(cis-4-Isopropylcyclohexyl)-3-oxo-1H-spiro[isoquinoline-4,4'-piperidin]-2(3H)-yl]ethyl}sulfuric diamide","Molecular Formula":"C24H38N4O3S","SMILES":"CC(C)[C@H]1CC[C@H](CC1)N1CCC2(CC1)C(=O)N(CCNS(N)(=O)=O)CC1=C2C=CC=C1","InChI":"InChI=1/C24H38N4O3S/c1-18(2)19-7-9-21(10-8-19)27-14-11-24(12-15-27)22-6-4-3-5-20(22)17-28(23(24)29)16-13-26-32(25,30)31/h3-6,18-19,21,26H,7-17H2,1-2H3,(H2,25,30,31)/t19-,21+","InChIKey":"LIZMNXKYQXVRSS-TYKWCNGQNA-N","Average Mass":462.65,"Monoisotopic Mass":462.26646}
{"CAS":"548461-82-1","Substance Name":"JWH-149","IUPAC Name":"(4-Methylnaphthalen-1-yl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C26H27NO","SMILES":"CCCCCN1C(C)=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C26H27NO/c1-4-5-10-17-27-19(3)25(23-13-8-9-14-24(23)27)26(28)22-16-15-18(2)20-11-6-7-12-21(20)22/h6-9,11-16H,4-5,10,17H2,1-3H3","InChIKey":"JTJAMXUOXJGSCW-UHFFFAOYSA-N","Average Mass":369.508,"Monoisotopic Mass":369.20926}
{"CAS":"131-13-5","Substance Name":"Menadiol sodium diphosphate anhydrous","IUPAC Name":"Tetrasodium 2-methylnaphthalene-1,4-diyl bis(phosphate)","Molecular Formula":"C11H8Na4O8P2","SMILES":"[Na+].[Na+].[Na+].[Na+].CC1=C(OP([O-])([O-])=O)C2=CC=CC=C2C(OP([O-])([O-])=O)=C1","InChI":"InChI=1S/C11H12O8P2.4Na/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;;;/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17);;;;/q;4*+1/p-4","InChIKey":"GZBACHSOZNEZOG-UHFFFAOYSA-J","Average Mass":422.084,"Monoisotopic Mass":421.92852}
{"CAS":"11104-93-1","Substance Name":"Nitrogen oxide"}
{"CAS":"58562-33-7","Substance Name":"4-Methoxyestrone","IUPAC Name":"3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one","Molecular Formula":"C19H24O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C(OC)=C(O)C=C3","InChI":"InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1","InChIKey":"PUEXVLNGOBYUEW-BFDPJXHCSA-N","Average Mass":300.398,"Monoisotopic Mass":300.17255}
{"CAS":"3251-23-8","Substance Name":"Copper nitrate","IUPAC Name":"Copper(2+) dinitrate","Molecular Formula":"CuN2O6","SMILES":"[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Cu.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"XTVVROIMIGLXTD-UHFFFAOYSA-N","Average Mass":187.554,"Monoisotopic Mass":186.90523}
{"CAS":"7782-99-2","Substance Name":"Sulfurous acid","IUPAC Name":"Sulfurous acid","Molecular Formula":"H2O3S","SMILES":"OS(O)=O","InChI":"InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)","InChIKey":"LSNNMFCWUKXFEE-UHFFFAOYSA-N","Average Mass":82.07,"Monoisotopic Mass":81.97246}
{"CAS":"118712-89-3","Substance Name":"Transfluthrin","IUPAC Name":"(2,3,5,6-Tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C15H12Cl2F4O2","SMILES":"CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F","InChI":"InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1","InChIKey":"DDVNRFNDOPPVQJ-HQJQHLMTSA-N","Average Mass":371.15,"Monoisotopic Mass":370.01505}
{"CAS":"54038-81-2","Substance Name":"Seaborgium","IUPAC Name":"Seaborgium","Molecular Formula":"Sg","SMILES":"[Sg]","Average Mass":271,"Monoisotopic Mass":271}
{"CAS":"155415-08-0","Substance Name":"Inogatran","IUPAC Name":"N-{(2R)-3-Cyclohexyl-1-[(2S)-2-({3-[(diaminomethylidene)amino]propyl}carbamoyl)piperidin-1-yl]-1-oxopropan-2-yl}glycine","Molecular Formula":"C21H38N6O4","SMILES":"NC(N)=NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O","InChI":"InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1","InChIKey":"CDPROXZBMHOBTQ-SJORKVTESA-N","Average Mass":438.573,"Monoisotopic Mass":438.29545}
{"CAS":"56124-62-0","Substance Name":"Valrubicin","IUPAC Name":"2-Oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate","Molecular Formula":"C34H36F3NO13","SMILES":"[H][C@@]1(C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=C(C=CC=C3OC)C(=O)C1=C2O)C(=O)COC(=O)CCCC","InChI":"InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1","InChIKey":"ZOCKGBMQLCSHFP-KQRAQHLDSA-N","Average Mass":723.651,"Monoisotopic Mass":723.21388}
{"CAS":"136-70-9","Substance Name":"4-(2-{[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]amino}-1-hydroxyethyl)benzene-1,2-diol","IUPAC Name":"4-(2-{[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]amino}-1-hydroxyethyl)benzene-1,2-diol","Molecular Formula":"C18H21NO5","SMILES":"CC(CC1=CC=C2OCOC2=C1)NCC(O)C1=CC=C(O)C(O)=C1","InChI":"InChI=1/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3","InChIKey":"LUMAEVHDZXIGEP-UHFFFAOYSA-N","Average Mass":331.368,"Monoisotopic Mass":331.14197}
{"CAS":"92292-84-7","Substance Name":"O-Acetylpsilocin","IUPAC Name":"3-[2-(Dimethylamino)ethyl]-1H-indol-4-yl acetate","Molecular Formula":"C14H18N2O2","SMILES":"CN(C)CCC1=CNC2=C1C(OC(C)=O)=CC=C2","InChI":"InChI=1S/C14H18N2O2/c1-10(17)18-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9,15H,7-8H2,1-3H3","InChIKey":"RTLRUOSYLFOFHV-UHFFFAOYSA-N","Average Mass":246.31,"Monoisotopic Mass":246.13683}
{"CAS":"3691-35-8","Substance Name":"Chlorophacinone","IUPAC Name":"2-[(4-Chlorophenyl)(phenyl)acetyl]-1H-indene-1,3(2H)-dione","Molecular Formula":"C23H15ClO3","SMILES":"ClC1=CC=C(C=C1)C(C(=O)C1C(=O)C2=C(C=CC=C2)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H","InChIKey":"UDHXJZHVNHGCEC-UHFFFAOYSA-N","Average Mass":374.82,"Monoisotopic Mass":374.07097}
{"CAS":"542-78-9","Substance Name":"Malonaldehyde","IUPAC Name":"Propanedial","Molecular Formula":"C3H4O2","SMILES":"O=CCC=O","InChI":"InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2","InChIKey":"WSMYVTOQOOLQHP-UHFFFAOYSA-N","Average Mass":72.063,"Monoisotopic Mass":72.02113}
{"CAS":"512-06-1","Substance Name":"Yamogenin","IUPAC Name":"(25S)-Spirost-5-en-3beta-ol","Molecular Formula":"C27H42O3","SMILES":"[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2","InChI":"InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1","InChIKey":"WQLVFSAGQJTQCK-CAKNJAFZSA-N","Average Mass":414.63,"Monoisotopic Mass":414.3134}
{"CAS":"3170-69-2","Substance Name":"Acetyl radical","IUPAC Name":"Acetyl","Molecular Formula":"C2H3O","SMILES":"C[C]=O","InChI":"InChI=1S/C2H3O/c1-2-3/h1H3","InChIKey":"TUCNEACPLKLKNU-UHFFFAOYSA-N","Average Mass":43.045,"Monoisotopic Mass":43.01839}
{"CAS":"4618-18-2","Substance Name":"Lactulose","IUPAC Name":"4-O-beta-D-Galactopyranosyl-beta-D-fructofuranose","Molecular Formula":"C12H22O11","SMILES":"OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1","InChIKey":"JCQLYHFGKNRPGE-FCVZTGTOSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"50629-82-8","Substance Name":"Halometasone","IUPAC Name":"2-Chloro-6alpha,9-difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H27ClF2O5","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","InChI":"InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1","InChIKey":"GGXMRPUKBWXVHE-MIHLVHIWSA-N","Average Mass":444.9,"Monoisotopic Mass":444.15151}
{"CAS":"53910-25-1","Substance Name":"Pentostatin","IUPAC Name":"(8R)-3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol","Molecular Formula":"C11H16N4O4","SMILES":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC=NC[C@H]2O","InChI":"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1","InChIKey":"FPVKHBSQESCIEP-JQCXWYLXSA-N","Average Mass":268.273,"Monoisotopic Mass":268.11716}
{"CAS":"2169323-59-3","Substance Name":"Prenylated flavin mononucleotide","Molecular Formula":"C22H30N4O9P","SMILES":"CC1=C(C)C2=C3C(=C1)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=C(C(=O)NC(=O)N1)[N+]3=CCC2(C)C","InChI":"InChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/p+1/t13-,14+,18-/m0/s1","InChIKey":"KOUJZPGFPGLHCZ-IYOUNJFTSA-O","Average Mass":525.474,"Monoisotopic Mass":525.17449}
{"CAS":"71698-08-3","Substance Name":"(2S)-2-Hydroxy-2-methyl-3-oxobutanoic acid","IUPAC Name":"(2S)-2-Hydroxy-2-methyl-3-oxobutanoic acid","Molecular Formula":"C5H8O4","SMILES":"CC(=O)[C@](C)(O)C(O)=O","InChI":"InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1","InChIKey":"NMDWGEGFJUBKLB-YFKPBYRVSA-N","Average Mass":132.115,"Monoisotopic Mass":132.04226}
{"CAS":"14660-91-4","Substance Name":"Neoxanthin","IUPAC Name":"(3S,3'S,5R,5'R,6'S,9'cis)-6,7-Didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol","Molecular Formula":"C40H56O4","SMILES":"C/C(/C=C/C=C(/C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O","InChI":"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1","InChIKey":"PGYAYSRVSAJXTE-FTLOKQSXSA-N","Average Mass":600.884,"Monoisotopic Mass":600.41786}
{"CAS":"15630-64-5","Substance Name":"Ferrichrome","IUPAC Name":"N,N',N''-[(3,6,9,12,15,18-Hexahydroxy-1,4,7,10,13,16-hexaazacyclooctadeca-3,6,9,12,15,18-hexaene-2,5,8-triyl)tri(propane-3,1-diyl)]tris(N-hydroxyacetamide)","Molecular Formula":"C27H42FeN9O12","SMILES":"CC1=[O][Fe+3]2345[O-]N1CCCC1NC(=O)C(CCCN([O-]2)C(C)=[O]3)NC(=O)C(CCCN([O-]4)C(C)=[O]5)NC(=O)CNC(=O)CNC(=O)CNC1=O","InChI":"InChI=1/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3","InChIKey":"GGUNGDGGXMHBMJ-UHFFFAOYSA-N","Average Mass":740.529,"Monoisotopic Mass":740.23023}
{"CAS":"53847-30-6","Substance Name":"2-Arachidonylglycerol","IUPAC Name":"1,3-Dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate","Molecular Formula":"C23H38O4","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC(CO)CO","InChI":"InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-","InChIKey":"RCRCTBLIHCHWDZ-DOFZRALJSA-N","Average Mass":378.553,"Monoisotopic Mass":378.27701}
{"CAS":"1640038-86-3","Substance Name":"Duocarmycin"}
{"CAS":"13265-10-6","Substance Name":"Methscopolamine","IUPAC Name":"(1R,2R,4S,5S,7s)-7-{[(2S)-3-Hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium","Molecular Formula":"C18H24NO4","SMILES":"C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1","InChI":"InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1","InChIKey":"LZCOQTDXKCNBEE-IKIFYQGPSA-N","Average Mass":318.392,"Monoisotopic Mass":318.16998}
{"CAS":"628-94-4","Substance Name":"Adipamide","IUPAC Name":"Hexanediamide","Molecular Formula":"C6H12N2O2","SMILES":"NC(=O)CCCCC(N)=O","InChI":"InChI=1S/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)","InChIKey":"GVNWZKBFMFUVNX-UHFFFAOYSA-N","Average Mass":144.174,"Monoisotopic Mass":144.08988}
{"CAS":"35354-74-6","Substance Name":"Honokiol","IUPAC Name":"3',5-Di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol","Molecular Formula":"C18H18O2","SMILES":"OC1=C(CC=C)C=C(C=C1)C1=C(O)C=CC(CC=C)=C1","InChI":"InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2","InChIKey":"FVYXIJYOAGAUQK-UHFFFAOYSA-N","Average Mass":266.34,"Monoisotopic Mass":266.13068}
{"CAS":"174627-50-0","Substance Name":"1-Methoxy-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene","IUPAC Name":"1-Methoxy-6,6-dimethyl-9-methylidene-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran","Molecular Formula":"C26H40O2","SMILES":"CCCCCCC(C)(C)C1=CC2=C(C3CC(=C)CCC3C(C)(C)O2)C(OC)=C1","InChI":"InChI=1/C26H40O2/c1-8-9-10-11-14-25(3,4)19-16-22(27-7)24-20-15-18(2)12-13-21(20)26(5,6)28-23(24)17-19/h16-17,20-21H,2,8-15H2,1,3-7H3","InChIKey":"BJIIKHXAZBTGLF-UHFFFAOYSA-N","Average Mass":384.604,"Monoisotopic Mass":384.30283}
{"CAS":"632-85-9","Substance Name":"Wogonin","IUPAC Name":"5,7-Dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1","InChI":"InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3","InChIKey":"XLTFNNCXVBYBSX-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"87085-00-5","Substance Name":"Mulberrofuran G","IUPAC Name":"(3aS,8aS,13bS,13cR)-8a-(2,4-Dihydroxyphenyl)-6-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-1,8a,13b,13c-tetrahydro-3aH-benzo[c][1]benzopyrano[4,3,2-ij][2]benzopyran-4,11-diol","Molecular Formula":"C34H26O8","SMILES":"[H][C@@]12[C@@H]3CC(C)=C[C@@H]1C1=C(O[C@]2(OC2=C3C=CC(O)=C2)C2=C(O)C=C(O)C=C2)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2","InChI":"InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34-/m1/s1","InChIKey":"MJJWBJFYYRAYKU-JGSKXVKLSA-N","Average Mass":562.574,"Monoisotopic Mass":562.16277}
{"CAS":"1879-09-0","Substance Name":"6-tert-Butyl-2,4-xylenol","IUPAC Name":"2-tert-Butyl-4,6-dimethylphenol","Molecular Formula":"C12H18O","SMILES":"CC1=CC(C)=C(O)C(=C1)C(C)(C)C","InChI":"InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3","InChIKey":"OPLCSTZDXXUYDU-UHFFFAOYSA-N","Average Mass":178.275,"Monoisotopic Mass":178.13576}
{"CAS":"17854-59-0","Substance Name":"Mepixanox","IUPAC Name":"3-Methoxy-4-[(piperidin-1-yl)methyl]-9H-xanthen-9-one","Molecular Formula":"C20H21NO3","SMILES":"COC1=C(CN2CCCCC2)C2=C(C=C1)C(=O)C1=CC=CC=C1O2","InChI":"InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3","InChIKey":"PYSOHOOUXFWCFF-UHFFFAOYSA-N","Average Mass":323.392,"Monoisotopic Mass":323.15214}
{"CAS":"3194-25-0","Substance Name":"Nalorphine dinicotinate","IUPAC Name":"17-(Prop-2-en-1-yl)-5alpha,6alpha,9alpha-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dipyridine-3-carboxylate","Molecular Formula":"C31H27N3O5","SMILES":"[H][C@@]12OC3=C(OC(=O)C4=CN=CC=C4)C=CC4=C3[C@@]11CCN(CC=C)[C@@]([H])(C4)[C@]1([H])C=C[C@]2([H])OC(=O)C1=CN=CC=C1","InChI":"InChI=1S/C31H27N3O5/c1-2-14-34-15-11-31-22-8-10-25(38-30(36)21-6-4-13-33-18-21)28(31)39-27-24(9-7-19(26(27)31)16-23(22)34)37-29(35)20-5-3-12-32-17-20/h2-10,12-13,17-18,22-23,25,28H,1,11,14-16H2/t22-,23-,25-,28-,31-/m0/s1","InChIKey":"BFYWWTIGNJJAHF-DDTKZYEJSA-N","Average Mass":521.573,"Monoisotopic Mass":521.19507}
{"CAS":"5560-72-5","Substance Name":"Iprindole","IUPAC Name":"3-(6,7,8,9,10,11-Hexahydro-5H-cycloocta[b]indol-5-yl)-N,N-dimethylpropan-1-amine","Molecular Formula":"C19H28N2","SMILES":"CN(C)CCCN1C2=C(CCCCCC2)C2=CC=CC=C12","InChI":"InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3","InChIKey":"PLIGPBGDXASWPX-UHFFFAOYSA-N","Average Mass":284.447,"Monoisotopic Mass":284.22525}
{"CAS":"458-35-5","Substance Name":"Coniferyl alcohol","IUPAC Name":"4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenol","Molecular Formula":"C10H12O3","SMILES":"COC1=C(O)C=CC(C=CCO)=C1","InChI":"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3","InChIKey":"JMFRWRFFLBVWSI-UHFFFAOYSA-N","Average Mass":180.203,"Monoisotopic Mass":180.07864}
{"CAS":"596-50-9","Substance Name":"Poldine","IUPAC Name":"2-({[Hydroxy(diphenyl)acetyl]oxy}methyl)-1,1-dimethylpyrrolidin-1-ium","Molecular Formula":"C21H26NO3","SMILES":"C[N+]1(C)CCCC1COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1","InChIKey":"CQRKVVAGMJJJSR-UHFFFAOYSA-N","Average Mass":340.442,"Monoisotopic Mass":340.19072}
{"CAS":"444805-26-9","Substance Name":"Octadecyloxyethyl-cidofovir","Molecular Formula":"C28H54N3O7P","SMILES":"CCCCCCCCCCCCCCCCCCOCCOP(O)(=O)CO[C@H](CO)CN1C=CC(N)=NC1=O","InChI":"InChI=1/C28H54N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-21-22-38-39(34,35)25-37-26(24-32)23-31-19-18-27(29)30-28(31)33/h18-19,26,32H,2-17,20-25H2,1H3,(H,34,35)(H2,29,30,33)/t26-/s2","InChIKey":"BLYNHZVAZVOTGV-CYLJNIGPNA-N","Average Mass":575.728,"Monoisotopic Mass":575.36994}
{"CAS":"504-31-4","Substance Name":"2H-Pyran-2-one","IUPAC Name":"2H-Pyran-2-one","Molecular Formula":"C5H4O2","SMILES":"O=C1OC=CC=C1","InChI":"InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H","InChIKey":"ZPSJGADGUYYRKE-UHFFFAOYSA-N","Average Mass":96.085,"Monoisotopic Mass":96.02113}
{"CAS":"915087-33-1","Substance Name":"Enzalutamide","IUPAC Name":"4-{3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-methylbenzamide","Molecular Formula":"C21H16F4N4O2S","SMILES":"CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC(=C(C=C1)C#N)C(F)(F)F","InChI":"InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)","InChIKey":"WXCXUHSOUPDCQV-UHFFFAOYSA-N","Average Mass":464.44,"Monoisotopic Mass":464.09301}
{"CAS":"9010-72-4","Substance Name":"Zymosan"}
{"CAS":"151253-59-7","Substance Name":"Sumanene","IUPAC Name":"4,7-Dihydro-1H-tricyclopenta[def,jkl,pqr]triphenylene","Molecular Formula":"C21H12","SMILES":"C1C2=CC=C3CC4=CC=C5CC6=CC=C1C1=C2C3=C4C5=C61","InChI":"InChI=1S/C21H12/c1-2-11-8-13-5-6-15-9-14-4-3-12-7-10(1)16-17(11)19(13)21(15)20(14)18(12)16/h1-6H,7-9H2","InChIKey":"WOYKPMSXBVTRKZ-UHFFFAOYSA-N","Average Mass":264.327,"Monoisotopic Mass":264.0939}
{"CAS":"66575-29-9","Substance Name":"Forskolin","IUPAC Name":"(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-Ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate","Molecular Formula":"C22H34O7","SMILES":"[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C","InChI":"InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1","InChIKey":"OHCQJHSOBUTRHG-KGGHGJDLSA-N","Average Mass":410.507,"Monoisotopic Mass":410.23045}
{"CAS":"62613-82-5","Substance Name":"4-Hydroxy-2-oxo-1-pyrrolidineacetamide","IUPAC Name":"2-(4-Hydroxy-2-oxopyrrolidin-1-yl)acetamide","Molecular Formula":"C6H10N2O3","SMILES":"NC(=O)CN1CC(O)CC1=O","InChI":"InChI=1/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)","InChIKey":"IHLAQQPQKRMGSS-UHFFFAOYSA-N","Average Mass":158.157,"Monoisotopic Mass":158.06914}
{"CAS":"13779-92-5","Substance Name":"Niobium iodide (NbI5)","IUPAC Name":"Niobium(5+) pentaiodide","Molecular Formula":"I5Nb","SMILES":"I[Nb](I)(I)(I)I","InChI":"InChI=1S/5HI.Nb/h5*1H;/q;;;;;+5/p-5","InChIKey":"FWIYBTVHGYLSAZ-UHFFFAOYSA-I","Average Mass":727.42872,"Monoisotopic Mass":727.42872}
{"CAS":"773-76-2","Substance Name":"Chloroxine","IUPAC Name":"5,7-Dichloroquinolin-8-ol","Molecular Formula":"C9H5Cl2NO","SMILES":"OC1=C2N=CC=CC2=C(Cl)C=C1Cl","InChI":"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","InChIKey":"WDFKMLRRRCGAKS-UHFFFAOYSA-N","Average Mass":214.05,"Monoisotopic Mass":212.97482}
{"CAS":"480-41-1","Substance Name":"Naringenin","IUPAC Name":"(2S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O5","SMILES":"OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2O","InChI":"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1","InChIKey":"FTVWIRXFELQLPI-ZDUSSCGKSA-N","Average Mass":272.256,"Monoisotopic Mass":272.06847}
{"CAS":"551-06-4","Substance Name":"alpha-Naphylisothiocyanate","IUPAC Name":"1-Isothiocyanatonaphthalene","Molecular Formula":"C11H7NS","SMILES":"S=C=NC1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H","InChIKey":"JBDOSUUXMYMWQH-UHFFFAOYSA-N","Average Mass":185.24,"Monoisotopic Mass":185.02992}
{"CAS":"1477-55-0","Substance Name":"1,3-Benzenedimethanamine","IUPAC Name":"(1,3-Phenylene)dimethanamine","Molecular Formula":"C8H12N2","SMILES":"NCC1=CC(CN)=CC=C1","InChI":"InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2","InChIKey":"FDLQZKYLHJJBHD-UHFFFAOYSA-N","Average Mass":136.198,"Monoisotopic Mass":136.10005}
{"CAS":"63815-55-4","Substance Name":"Dimethylphosphoramidocyanidic acid 1-methylethyl ester","IUPAC Name":"Propan-2-yl N,N-dimethylphosphoramidocyanidate","Molecular Formula":"C6H13N2O2P","SMILES":"CC(C)OP(=O)(C#N)N(C)C","InChI":"InChI=1/C6H13N2O2P/c1-6(2)10-11(9,5-7)8(3)4/h6H,1-4H3","InChIKey":"UQPMVHZOZHVRLJ-UHFFFAOYSA-N","Average Mass":176.156,"Monoisotopic Mass":176.07146}
{"CAS":"NOCAS_1336036","Substance Name":"3-Hydroxyisovaleryl-CoA","Molecular Formula":"C26H44N7O18P3S","SMILES":"CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1","InChIKey":"PEVZKILCBDEOBT-CITAKDKDSA-N","Average Mass":867.65,"Monoisotopic Mass":867.16764}
{"CAS":"103420-77-5","Substance Name":"Devazepide","IUPAC Name":"N-[(3S)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide","Molecular Formula":"C25H20N4O2","SMILES":"CN1C2=CC=CC=C2C(=N[C@H](NC(=O)C2=CC3=C(N2)C=CC=C3)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1","InChIKey":"NFHRQQKPEBFUJK-HSZRJFAPSA-N","Average Mass":408.461,"Monoisotopic Mass":408.15863}
{"CAS":"372-75-8","Substance Name":"Citrulline","IUPAC Name":"N~5~-Carbamoyl-L-ornithine","Molecular Formula":"C6H13N3O3","SMILES":"N[C@@H](CCCNC(N)=O)C(O)=O","InChI":"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1","InChIKey":"RHGKLRLOHDJJDR-BYPYZUCNSA-N","Average Mass":175.188,"Monoisotopic Mass":175.09569}
{"CAS":"491833-29-5","Substance Name":"N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide","IUPAC Name":"N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide","Molecular Formula":"C23H36N2O4","SMILES":"CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC2=C(OCCO2)C=C1","InChI":"InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1","InChIKey":"FJZZPCZKBUKGGU-AUSIDOKSSA-N","Average Mass":404.551,"Monoisotopic Mass":404.26751}
{"CAS":"1350735-70-4","Substance Name":"GS-6620","IUPAC Name":"(2R,3R,4R,5R)-5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(5S)-5,8-dimethyl-3,6-dioxo-3-phenoxy-2,7-dioxa-4-aza-3lambda~5~-phosphanonan-1-yl]-4-hydroxy-4-methyloxolan-3-yl 2-methylpropanoa\nte (non-preferred name)","Molecular Formula":"C29H37N6O9P","SMILES":"CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3N2N=CN=C3N)[C@](C)(O)[C@@H]1OC(=O)C(C)C)OC1=CC=CC=C1","InChI":"InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33)/t19-,22+,24+,28+,29-,45?/m0/s1","InChIKey":"YAAQYJCOIFNMKX-CVANIGNKSA-N","Average Mass":644.622,"Monoisotopic Mass":644.23596}
{"CAS":"1926-49-4","Substance Name":"Clometocillin [INN:DCF]","IUPAC Name":"(2S,5R,6R)-6-[2-(3,4-Dichlorophenyl)(methoxy)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C17H18Cl2N2O5S","SMILES":"COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1","InChIKey":"JKXQBIZCQJLVOS-GSNLGQFWSA-N","Average Mass":433.3,"Monoisotopic Mass":432.03135}
{"CAS":"199484-69-0","Substance Name":"(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid","IUPAC Name":"(7R,11R)-3,7,11,15-Tetramethylhexadecanoic acid","Molecular Formula":"C20H40O2","SMILES":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O","InChI":"InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1","InChIKey":"RLCKHJSFHOZMDR-PWCSWUJKSA-N","Average Mass":312.538,"Monoisotopic Mass":312.30283}
{"CAS":"7195-27-9","Substance Name":"Mefruside","IUPAC Name":"4-Chloro-N~1~-methyl-N~1~-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide","Molecular Formula":"C13H19ClN2O5S2","SMILES":"CN(CC1(C)CCCO1)S(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O","InChI":"InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)","InChIKey":"SMNOERSLNYGGOU-UHFFFAOYSA-N","Average Mass":382.87,"Monoisotopic Mass":382.04239}
{"CAS":"72287-26-4","Substance Name":"[1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium","Molecular Formula":"C34H28Cl2FeP2Pd","SMILES":"[Fe].Cl[Pd]Cl.c1ccc(c1)P(C1=CC=CC=C1)C1=CC=CC=C1.c1ccc(c1)P(C1=CC=CC=C1)C1=CC=CC=C1","Average Mass":731.71,"Monoisotopic Mass":729.94275}
{"CAS":"5822-43-5","Substance Name":"Dextrallorphan","IUPAC Name":"17-(Prop-2-en-1-yl)-13alpha,14alpha-morphinan-3-ol","Molecular Formula":"C19H25NO","SMILES":"[H][C@@]12CC3=C(C=C(O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2CC=C","InChI":"InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19-/m1/s1","InChIKey":"OZYUPQUCAUTOBP-NZSAHSFTSA-N","Average Mass":283.415,"Monoisotopic Mass":283.19361}
{"CAS":"16921-96-3","Substance Name":"Iodine fluoride (IF7)","IUPAC Name":"Heptafluoro-lambda~7~-iodane","Molecular Formula":"F7I","SMILES":"F[I](F)(F)(F)(F)(F)F","InChI":"InChI=1S/F7I/c1-8(2,3,4,5,6)7","InChIKey":"XRURPHMPXJDCOO-UHFFFAOYSA-N","Average Mass":259.89329,"Monoisotopic Mass":259.89329}
{"CAS":"89064-32-4","Substance Name":"(-)-Theasinensin B","IUPAC Name":"(2R,3R)-2-{2',3',4,4',5,6-Hexahydroxy-6'-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl][1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate","Molecular Formula":"C37H30O18","SMILES":"O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=C(C(O)=C(O)C(O)=C1)C1=C(C=C(O)C(O)=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1","InChIKey":"CTVAVEOYQKVFFY-DUSGSIEYSA-N","Average Mass":762.629,"Monoisotopic Mass":762.14321}
{"CAS":"13986-26-0","Substance Name":"Zirconium tetraiodide","IUPAC Name":"Zirconium(4+) tetraiodide","Molecular Formula":"I4Zr","SMILES":"[Zr+4].[I-].[I-].[I-].[I-]","InChI":"InChI=1S/4HI.Zr/h4*1H;/q;;;;+4/p-4","InChIKey":"XLMQAUWIRARSJG-UHFFFAOYSA-J","Average Mass":598.842,"Monoisotopic Mass":597.52258}
{"CAS":"7279-64-3","Substance Name":"cis-Homoaconitic acid","Molecular Formula":"C7H8O6","SMILES":"OC(=O)CC\\C(=C\\C(O)=O)C(O)=O","InChI":"InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-","InChIKey":"BJYPZFUWWJSAKC-ARJAWSKDSA-N","Average Mass":188.135,"Monoisotopic Mass":188.03209}
{"CAS":"77-90-7","Substance Name":"Acetyl tributyl citrate","IUPAC Name":"Tributyl 2-(acetyloxy)propane-1,2,3-tricarboxylate","Molecular Formula":"C20H34O8","SMILES":"CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC","InChI":"InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3","InChIKey":"QZCLKYGREBVARF-UHFFFAOYSA-N","Average Mass":402.484,"Monoisotopic Mass":402.22537}
{"CAS":"600166-05-0","Substance Name":"Sterculinine","Molecular Formula":"C18H20N2O6","SMILES":"[H]C(CC(=O)OCCCC)(NC(=O)C1=CC(=O)NC2=CC=CC=C12)C(O)=O","InChI":"InChI=1S/C18H20N2O6/c1-2-3-8-26-16(22)10-14(18(24)25)20-17(23)12-9-15(21)19-13-7-5-4-6-11(12)13/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,21)(H,20,23)(H,24,25)/t14-/m1/s1","InChIKey":"YUEGCMDJZXZCID-CQSZACIVSA-N","Average Mass":360.366,"Monoisotopic Mass":360.13214}
{"CAS":"12003-78-0","Substance Name":"Aluminum, compd. with nickel (1:1)","IUPAC Name":"Aluminium--nickel (1/1)","Molecular Formula":"AlNi","SMILES":"[AlH3].[Ni]","InChI":"InChI=1S/Al.Ni.3H","InChIKey":"YYCNOHYMCOXPPJ-UHFFFAOYSA-N","Average Mass":85.6749,"Monoisotopic Mass":84.91688}
{"CAS":"126456-06-2","Substance Name":"Adda","Molecular Formula":"C20H29NO3","SMILES":"CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\\C=C(/C)\\C=C\\[C@H](N)[C@H](C)C(O)=O","InChI":"InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1","InChIKey":"HJVCHYDYCYBBQX-HLTLHRPFSA-N","Average Mass":331.456,"Monoisotopic Mass":331.21474}
{"CAS":"9000-36-6","Substance Name":"Karaya gum"}
{"CAS":"68038-70-0","Substance Name":"Bacillus subtilis"}
{"CAS":"497-43-8","Substance Name":"β-Neuraminic acid","IUPAC Name":"5-Amino-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid","Molecular Formula":"C9H17NO8","SMILES":"N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O","InChI":"InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1","InChIKey":"CERZMXAJYMMUDR-YOQZMRDMSA-N","Average Mass":267.234,"Monoisotopic Mass":267.09542}
{"CAS":"98-72-6","Substance Name":"Nitarsone","IUPAC Name":"(4-Nitrophenyl)arsonic acid","Molecular Formula":"C6H6AsNO5","SMILES":"O[As](O)(=O)C1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)","InChIKey":"FUUFQLXAIUOWML-UHFFFAOYSA-N","Average Mass":247.038,"Monoisotopic Mass":246.94619}
{"CAS":"60325-46-4","Substance Name":"Sulprostone","IUPAC Name":"(5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl}-N-(methanesulfonyl)hept-5-enamide","Molecular Formula":"C23H31NO7S","SMILES":"CS(=O)(=O)NC(=O)CCC\\C=C/C[C@@H]1[C@@H](\\C=C\\[C@H](O)COC2=CC=CC=C2)[C@H](O)CC1=O","InChI":"InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19+,20+,22+/m0/s1","InChIKey":"UQZVCDCIMBLVNR-LRGCSWIWSA-N","Average Mass":465.56,"Monoisotopic Mass":465.18212}
{"CAS":"447-53-0","Substance Name":"1,2-Dihydronaphthalene","IUPAC Name":"1,2-Dihydronaphthalene","Molecular Formula":"C10H10","SMILES":"C1CC2=C(C=C1)C=CC=C2","InChI":"InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2","InChIKey":"KEIFWROAQVVDBN-UHFFFAOYSA-N","Average Mass":130.19,"Monoisotopic Mass":130.07825}
{"CAS":"76-20-0","Substance Name":"Sulfonethylmethane","IUPAC Name":"2,2-Di(ethanesulfonyl)butane","Molecular Formula":"C8H18O4S2","SMILES":"CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC","InChI":"InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3","InChIKey":"LKACJLUUJRMGFK-UHFFFAOYSA-N","Average Mass":242.35,"Monoisotopic Mass":242.06465}
{"CAS":"37248-47-8","Substance Name":"Validamycin","IUPAC Name":"(1R,2R,3S,4S,6R)-2,3-Dihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside","Molecular Formula":"C20H35NO13","SMILES":"OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1","InChIKey":"JARYYMUOCXVXNK-CSLFJTBJSA-N","Average Mass":497.494,"Monoisotopic Mass":497.21084}
{"CAS":"486-17-9","Substance Name":"Captodiame","IUPAC Name":"2-({[4-(Butylsulfanyl)phenyl](phenyl)methyl}sulfanyl)-N,N-dimethylethan-1-amine","Molecular Formula":"C21H29NS2","SMILES":"CCCCSC1=CC=C(C=C1)C(SCCN(C)C)C1=CC=CC=C1","InChI":"InChI=1/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3","InChIKey":"IZLPZXSZLLELBJ-UHFFFAOYSA-N","Average Mass":359.59,"Monoisotopic Mass":359.17414}
{"CAS":"183607-17-2","Substance Name":"Castavinol C3","Molecular Formula":"C26H30O14","SMILES":"COC1=C(O)C(O)=CC(=C1)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O","InChI":"InChI=1/C26H30O14/c1-9(28)25(2)18-17-12(30)6-11(29)7-14(17)39-26(40-25,10-4-13(31)19(32)15(5-10)36-3)23(18)38-24-22(35)21(34)20(33)16(8-27)37-24/h4-7,16,18,20-24,27,29-35H,8H2,1-3H3","InChIKey":"ADFRCNLBRJARNV-UHFFFAOYNA-N","Average Mass":566.512,"Monoisotopic Mass":566.16356}
{"CAS":"802544-02-1","Substance Name":"Furanylethylfentanyl","Molecular Formula":"C20H26N2O2","SMILES":"CCC(=O)N(C1CCN(CCC2=CC=CO2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C20H26N2O2/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3","InChIKey":"AFTQVAQNGJXATO-UHFFFAOYSA-N","Average Mass":326.44,"Monoisotopic Mass":326.19943}
{"CAS":"298-81-7","Substance Name":"8-Methoxypsoralen","IUPAC Name":"9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one","Molecular Formula":"C12H8O4","SMILES":"COC1=C2OC(=O)C=CC2=CC2=C1OC=C2","InChI":"InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3","InChIKey":"QXKHYNVANLEOEG-UHFFFAOYSA-N","Average Mass":216.192,"Monoisotopic Mass":216.04226}
{"CAS":"113737-52-3","Substance Name":"N(4)-Chloroacetylcytosine arabinoside","IUPAC Name":"1-beta-D-Arabinofuranosyl-4-(2-chloroacetamido)pyrimidin-2(1H)-one","Molecular Formula":"C11H14ClN3O6","SMILES":"[H][C@]1(CO)O[C@]([H])([C@@H](O)[C@@H]1O)N1C=CC(NC(=O)CCl)=NC1=O","InChI":"InChI=1S/C11H14ClN3O6/c12-3-7(17)13-6-1-2-15(11(20)14-6)10-9(19)8(18)5(4-16)21-10/h1-2,5,8-10,16,18-19H,3-4H2,(H,13,14,17,20)/t5-,8-,9+,10-/m1/s1","InChIKey":"WEJWVQRPBCYTRE-STRWAFKBSA-N","Average Mass":319.7,"Monoisotopic Mass":319.05711}
{"CAS":"14507-19-8","Substance Name":"Lanthanum hydroxide (La(OH)3)","IUPAC Name":"Lanthanum trihydroxide","Molecular Formula":"H3LaO3","SMILES":"O[La](O)O","InChI":"InChI=1S/La.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"YXEUGTSPQFTXTR-UHFFFAOYSA-K","Average Mass":189.926,"Monoisotopic Mass":189.91458}
{"CAS":"547-57-9","Substance Name":"C.I. Acid Orange 6","IUPAC Name":"Sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzene-1-sulfonate","Molecular Formula":"C12H9N2NaO5S","SMILES":"[Na+].OC1=CC(O)=C(C=C1)N=NC1=CC=C(C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C12H10N2O5S.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,15-16H,(H,17,18,19);/q;+1/p-1","InChIKey":"COEZWFYORILMOM-UHFFFAOYSA-M","Average Mass":316.26,"Monoisotopic Mass":316.01299}
{"CAS":"31855-75-1","Substance Name":"Benzylpenicilloyl polylysine"}
{"CAS":"5556-48-9","Substance Name":"Ribulose","IUPAC Name":"D-Ribulose","Molecular Formula":"C5H10O5","SMILES":"OC[C@@H](O)[C@@H](O)C(=O)CO","InChI":"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1","InChIKey":"ZAQJHHRNXZUBTE-NQXXGFSBSA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"138-52-3","Substance Name":"Salicin","IUPAC Name":"2-(Hydroxymethyl)phenyl beta-D-glucopyranoside","Molecular Formula":"C13H18O7","SMILES":"OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1","InChIKey":"NGFMICBWJRZIBI-UJPOAAIJSA-N","Average Mass":286.28,"Monoisotopic Mass":286.10525}
{"CAS":"12054-65-8","Substance Name":"Terbium(III) hydroxide","IUPAC Name":"Terbium(3+) trihydroxide","Molecular Formula":"H3O3Tb","SMILES":"O[Tb](O)O","InChI":"InChI=1S/3H2O.Tb/h3*1H2;/q;;;+3/p-3","InChIKey":"HGBHINYCUZBWCK-UHFFFAOYSA-K","Average Mass":209.946,"Monoisotopic Mass":209.93357}
{"CAS":"5637-83-2","Substance Name":"Cyanuric triazide","IUPAC Name":"2,4,6-Triazido-1,3,5-triazine","Molecular Formula":"C3N12","SMILES":"[N-]=[N+]=NC1=NC(N=[N+]=[N-])=NC(N=[N+]=[N-])=N1","InChI":"InChI=1S/C3N12/c4-13-10-1-7-2(11-14-5)9-3(8-1)12-15-6","InChIKey":"JKYMSKUDZIJFKI-UHFFFAOYSA-N","Average Mass":204.117,"Monoisotopic Mass":204.03689}
{"CAS":"469-79-4","Substance Name":"Ketobemidone","IUPAC Name":"1-[4-(3-Hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one","Molecular Formula":"C15H21NO2","SMILES":"CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1","InChI":"InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3","InChIKey":"ALFGKMXHOUSVAD-UHFFFAOYSA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"43210-67-9","Substance Name":"Fenbendazole","IUPAC Name":"Methyl [5-(phenylsulfanyl)-1H-benzimidazol-2-yl]carbamate","Molecular Formula":"C15H13N3O2S","SMILES":"COC(=O)NC1=NC2=CC(SC3=CC=CC=C3)=CC=C2N1","InChI":"InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)","InChIKey":"HDDSHPAODJUKPD-UHFFFAOYSA-N","Average Mass":299.35,"Monoisotopic Mass":299.07285}
{"CAS":"50-81-7","Substance Name":"L-Ascorbic acid","IUPAC Name":"(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)","Molecular Formula":"C6H8O6","SMILES":"[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO","InChI":"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","InChIKey":"CIWBSHSKHKDKBQ-JLAZNSOCSA-N","Average Mass":176.124,"Monoisotopic Mass":176.03209}
{"CAS":"NOCAS_1337012","Substance Name":"(17beta)-17-Aminoestra-1,3,5(10)-trien-3-ol","Molecular Formula":"C18H25NO","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@@H]2N","InChI":"InChI=1S/C18H25NO/c1-18-9-8-14-13-5-3-12(20)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,20H,2,4,6-9,19H2,1H3/t14-,15-,16+,17+,18+/m1/s1","InChIKey":"VPONVJPFULJPAN-ZBRFXRBCSA-N","Average Mass":271.404,"Monoisotopic Mass":271.19361}
{"CAS":"12030-85-2","Substance Name":"Potassium niobate (KNbO3)","IUPAC Name":"Potassium tris(oxido)niobate(1-)","Molecular Formula":"KNbO3","SMILES":"[K+].O=[Nb-](=O)=O","InChI":"InChI=1S/K.Nb.3O/q+1;-1;;;","InChIKey":"CLRPKWBPVFETIV-UHFFFAOYSA-N","Average Mass":180.002,"Monoisotopic Mass":179.85482}
{"CAS":"1404-19-9","Substance Name":"Oligomycin"}
{"CAS":"927-84-4","Substance Name":"Bis(trifluoromethyl) peroxide","IUPAC Name":"Trifluoro[(trifluoromethyl)peroxy]methane","Molecular Formula":"C2F6O2","SMILES":"FC(F)(F)OOC(F)(F)F","InChI":"InChI=1S/C2F6O2/c3-1(4,5)9-10-2(6,7)8","InChIKey":"BPXRXDJNYFWRDI-UHFFFAOYSA-N","Average Mass":170.01,"Monoisotopic Mass":169.98025}
{"CAS":"98-16-8","Substance Name":"3-(Trifluoromethyl)aniline","IUPAC Name":"3-(Trifluoromethyl)aniline","Molecular Formula":"C7H6F3N","SMILES":"NC1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2","InChIKey":"VIUDTWATMPPKEL-UHFFFAOYSA-N","Average Mass":161.127,"Monoisotopic Mass":161.04523}
{"CAS":"475108-18-0","Substance Name":"Tivozanib","IUPAC Name":"N-{2-Chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(5-methyl-1,2-oxazol-3-yl)urea","Molecular Formula":"C22H19ClN4O5","SMILES":"COC1=C(OC)C=C2C(OC3=CC(Cl)=C(NC(=O)NC4=NOC(C)=C4)C=C3)=CC=NC2=C1","InChI":"InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)","InChIKey":"SPMVMDHWKHCIDT-UHFFFAOYSA-N","Average Mass":454.87,"Monoisotopic Mass":454.1044}
{"CAS":"104051-20-9","Substance Name":"Brefonalol","IUPAC Name":"6-{1-Hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl}-3,4-dihydroquinolin-2(1H)-one","Molecular Formula":"C22H28N2O2","SMILES":"CC(C)(CCC1=CC=CC=C1)NCC(O)C1=CC=C2NC(=O)CCC2=C1","InChI":"InChI=1S/C22H28N2O2/c1-22(2,13-12-16-6-4-3-5-7-16)23-15-20(25)18-8-10-19-17(14-18)9-11-21(26)24-19/h3-8,10,14,20,23,25H,9,11-13,15H2,1-2H3,(H,24,26)","InChIKey":"YYUZPBGIBVJYSI-UHFFFAOYSA-N","Average Mass":352.478,"Monoisotopic Mass":352.21508}
{"CAS":"124083-20-1","Substance Name":"Ethyl (+)-(R)-2-(6-(p-chlorophenoxy)hexyl)glycidate","Molecular Formula":"C17H23ClO4","SMILES":"CCOC(=O)[C@@]1(CCCCCCOC2=CC=C(Cl)C=C2)CO1","InChI":"InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3/t17-/m1/s1","InChIKey":"DZLOHEOHWICNIL-QGZVFWFLSA-N","Average Mass":326.82,"Monoisotopic Mass":326.12849}
{"CAS":"546-89-4","Substance Name":"Acetic acid, lithium salt (1:1)","IUPAC Name":"Lithium acetate","Molecular Formula":"C2H3LiO2","SMILES":"[Li+].CC([O-])=O","InChI":"InChI=1S/C2H4O2.Li/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1","InChIKey":"XIXADJRWDQXREU-UHFFFAOYSA-M","Average Mass":65.98,"Monoisotopic Mass":66.02931}
{"CAS":"504-61-0","Substance Name":"2-Buten-1-ol, (2E)-","IUPAC Name":"(2E)-But-2-en-1-ol","Molecular Formula":"C4H8O","SMILES":"C\\C=C\\CO","InChI":"InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+","InChIKey":"WCASXYBKJHWFMY-NSCUHMNNSA-N","Average Mass":72.107,"Monoisotopic Mass":72.05751}
{"CAS":"539-82-2","Substance Name":"Ethyl valerate","IUPAC Name":"Ethyl pentanoate","Molecular Formula":"C7H14O2","SMILES":"CCCCC(=O)OCC","InChI":"InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3","InChIKey":"ICMAFTSLXCXHRK-UHFFFAOYSA-N","Average Mass":130.187,"Monoisotopic Mass":130.09938}
{"CAS":"923604-59-5","Substance Name":"Simeprevir","IUPAC Name":"(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropanesulfonyl)-2-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydr\nocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide","Molecular Formula":"C38H47N5O7S2","SMILES":"[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](C[C@@]1([H])C(=O)N(C)CCCC\\C=C/2)OC1=CC(=NC2=C1C=CC(OC)=C2C)C1=NC(=CS1)C(C)C)C(=O)NS(=O)(=O)C1CC1","InChI":"InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1","InChIKey":"JTZZSQYMACOLNN-VDWJNHBNSA-N","Average Mass":749.94,"Monoisotopic Mass":749.29169}
{"CAS":"60719-82-6","Substance Name":"Alaproclate","IUPAC Name":"1-(4-Chlorophenyl)-2-methylpropan-2-yl alaninate","Molecular Formula":"C13H18ClNO2","SMILES":"CC(N)C(=O)OC(C)(C)CC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3","InChIKey":"FZSPJBYOKQPKCD-UHFFFAOYSA-N","Average Mass":255.74,"Monoisotopic Mass":255.10261}
{"CAS":"2936-69-8","Substance Name":"S-(2-Aminoethyl)-L-cysteine","IUPAC Name":"S-(2-Aminoethyl)-L-cysteine","Molecular Formula":"C5H12N2O2S","SMILES":"NCCSC[C@H](N)C(O)=O","InChI":"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","InChIKey":"GHSJKUNUIHUPDF-BYPYZUCNSA-N","Average Mass":164.22,"Monoisotopic Mass":164.06195}
{"CAS":"7429-92-7","Substance Name":"Einsteinium","IUPAC Name":"Einsteinium","Molecular Formula":"Es","SMILES":"[Es]","InChI":"InChI=1S/Es","InChIKey":"CKBRQZNRCSJHFT-UHFFFAOYSA-N","Average Mass":252,"Monoisotopic Mass":252}
{"CAS":"141200-24-0","Substance Name":"Darglitazone","IUPAC Name":"5-({4-[3-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methyl)-1,3-thiazolidine-2,4-dione","Molecular Formula":"C23H20N2O4S","SMILES":"CC1=C(CCC(=O)C2=CC=C(CC3SC(=O)NC3=O)C=C2)N=C(O1)C1=CC=CC=C1","InChI":"InChI=1S/C23H20N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,20H,11-13H2,1H3,(H,25,27,28)","InChIKey":"QQKNSPHAFATFNQ-UHFFFAOYSA-N","Average Mass":420.48,"Monoisotopic Mass":420.11438}
{"CAS":"NOCAS_635547","Substance Name":"Dihydrophloroglucinol","Molecular Formula":"C6H8O3","SMILES":"OC1CC(O)=CC(=O)C1","InChI":"InChI=1/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2","InChIKey":"JUOPGIRJUCFNBD-UHFFFAOYSA-N","Average Mass":128.127,"Monoisotopic Mass":128.04734}
{"CAS":"592-01-8","Substance Name":"Calcium cyanide","IUPAC Name":"Calcium dicyanide","Molecular Formula":"C2CaN2","SMILES":"[Ca++].[C-]#N.[C-]#N","InChI":"InChI=1S/2CN.Ca/c2*1-2;/q2*-1;+2","InChIKey":"ZQULWKDLLXZZSP-UHFFFAOYSA-N","Average Mass":92.114,"Monoisotopic Mass":91.96874}
{"CAS":"NOCAS_1031927","Substance Name":"2,4,5-Trihydroxycinnamic acid","Molecular Formula":"C9H8O5","SMILES":"OC(=O)\\C=C\\C1=C(O)C=C(O)C(O)=C1","InChI":"InChI=1S/C9H8O5/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4,10-12H,(H,13,14)/b2-1+","InChIKey":"GUOJZFSYQUIYCN-OWOJBTEDSA-N","Average Mass":196.158,"Monoisotopic Mass":196.03717}
{"CAS":"850032-68-7","Substance Name":"Ethylpropyltryptamine","Molecular Formula":"C15H22N2","SMILES":"CCCN(CC)CCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C15H22N2/c1-3-10-17(4-2)11-9-13-12-16-15-8-6-5-7-14(13)15/h5-8,12,16H,3-4,9-11H2,1-2H3","InChIKey":"LCDYRMYSOIVPRS-UHFFFAOYSA-N","Average Mass":230.355,"Monoisotopic Mass":230.1783}
{"CAS":"126-31-8","Substance Name":"1-Iodomethanesulfonate sodium","Molecular Formula":"CH2INaO3S","SMILES":"[Na+].[O-]S(=O)(=O)CI","InChI":"InChI=1S/CH3IO3S.Na/c2-1-6(3,4)5;/h1H2,(H,3,4,5);/q;+1/p-1","InChIKey":"COCJIVDXXCJXND-UHFFFAOYSA-M","Average Mass":243.98,"Monoisotopic Mass":243.8667}
{"CAS":"16008-36-9","Substance Name":"Methyldesorphine [INN:BAN:DCF]","IUPAC Name":"6,17-Dimethyl-5alpha-6,7-didehydro-4,5-epoxymorphinan-3-ol","Molecular Formula":"C18H21NO2","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2CC=C4C)=C35","InChI":"InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17-,18-/m0/s1","InChIKey":"CUFWYVOFDYVCPM-GGNLRSJOSA-N","Average Mass":283.371,"Monoisotopic Mass":283.15723}
{"CAS":"99593-25-6","Substance Name":"Rilmazafone","IUPAC Name":"1-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-5-[(glycylamino)methyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide","Molecular Formula":"C21H20Cl2N6O3","SMILES":"CN(C)C(=O)C1=NN(C(CNC(=O)CN)=N1)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)","InChIKey":"KYHFRCPLIGODFH-UHFFFAOYSA-N","Average Mass":475.33,"Monoisotopic Mass":474.09739}
{"CAS":"3148-09-2","Substance Name":"Verrucarin A","IUPAC Name":"(4S,5R,10E,12Z,16R,19aR,23aR)-4-Hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-1H,3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-17,2'-oxirane]-3,9,14-trio\nne","Molecular Formula":"C27H34O9","SMILES":"[H][C@]12C[C@H]3O[C@]4([H])C=C(C)CC[C@]4(COC(=O)[C@@H](O)[C@H](C)CCOC(=O)\\C=C\\C=C/C(=O)O1)[C@]2(C)[C@]31CO1","InChI":"InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1","InChIKey":"NLUGUZJQJYVUHS-IDXDZYHTSA-N","Average Mass":502.56,"Monoisotopic Mass":502.22028}
{"CAS":"629-76-5","Substance Name":"1-Pentadecanol","IUPAC Name":"Pentadecan-1-ol","Molecular Formula":"C15H32O","SMILES":"CCCCCCCCCCCCCCCO","InChI":"InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3","InChIKey":"REIUXOLGHVXAEO-UHFFFAOYSA-N","Average Mass":228.42,"Monoisotopic Mass":228.24532}
{"CAS":"12064-62-9","Substance Name":"Gadolinium oxide","IUPAC Name":"mu-Oxido[bis(oxido)]digadolinium","Molecular Formula":"Gd2O3","SMILES":"O=[Gd]O[Gd]=O","InChI":"InChI=1S/2Gd.3O","InChIKey":"RNYFGGMJZRTZKO-UHFFFAOYSA-N","Average Mass":362.5,"Monoisotopic Mass":363.83296}
{"CAS":"2257-09-2","Substance Name":"(2-Isothiocyanatoethyl)benzene","IUPAC Name":"(2-Isothiocyanatoethyl)benzene","Molecular Formula":"C9H9NS","SMILES":"S=C=NCCC1=CC=CC=C1","InChI":"InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2","InChIKey":"IZJDOKYDEWTZSO-UHFFFAOYSA-N","Average Mass":163.24,"Monoisotopic Mass":163.04557}
{"CAS":"504-17-6","Substance Name":"Thiobarbituric acid","IUPAC Name":"2-Sulfanylidene-1,3-diazinane-4,6-dione","Molecular Formula":"C4H4N2O2S","SMILES":"O=C1CC(=O)NC(=S)N1","InChI":"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)","InChIKey":"RVBUGGBMJDPOST-UHFFFAOYSA-N","Average Mass":144.15,"Monoisotopic Mass":143.99935}
{"CAS":"NOCAS_1015611","Substance Name":"Pargasite"}
{"CAS":"101463-69-8","Substance Name":"Flufenoxuron","IUPAC Name":"N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide","Molecular Formula":"C21H11ClF6N2O3","SMILES":"FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1","InChI":"InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)","InChIKey":"RYLHNOVXKPXDIP-UHFFFAOYSA-N","Average Mass":488.77,"Monoisotopic Mass":488.03624}
{"CAS":"15358-22-2","Substance Name":"1-[(5alpha,7alpha)-4,5-Epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone","IUPAC Name":"1-[(4R,4aR,7R,7aR,12bS,14S)-7,9-Dimethoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-14-yl]ethan-1-one","Molecular Formula":"C23H27NO4","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@@]11C[C@]([H])(C(C)=O)[C@]2(OC)C=C1","InChI":"InChI=1S/C23H27NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-8,15,17,20H,9-12H2,1-4H3/t15-,17-,20-,21-,22+,23-/m1/s1","InChIKey":"DGSADVAMZWFCMP-LLGZQOTFSA-N","Average Mass":381.472,"Monoisotopic Mass":381.19401}
{"CAS":"12758-40-6","Substance Name":"Carboxyethylgermanium sesquioxide","IUPAC Name":"3,3'-(1,3-Dioxodigermoxane-1,3-diyl)dipropanoic acid","Molecular Formula":"C6H10Ge2O7","SMILES":"OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O","InChI":"InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)","InChIKey":"XEABSBMNTNXEJM-UHFFFAOYSA-N","Average Mass":339.399,"Monoisotopic Mass":341.88501}
{"CAS":"23210-56-2","Substance Name":"Ifenprodil","IUPAC Name":"4-[2-(4-Benzylpiperidin-1-yl)-1-hydroxypropyl]phenol","Molecular Formula":"C21H27NO2","SMILES":"CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1","InChI":"InChI=1/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3","InChIKey":"UYNVMODNBIQBMV-UHFFFAOYSA-N","Average Mass":325.452,"Monoisotopic Mass":325.20418}
{"CAS":"9005-35-0","Substance Name":"Calcium alginate"}
{"CAS":"333-36-8","Substance Name":"Flurothyl","IUPAC Name":"1,1,1-Trifluoro-2-(2,2,2-trifluoroethoxy)ethane","Molecular Formula":"C4H4F6O","SMILES":"FC(F)(F)COCC(F)(F)F","InChI":"InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2","InChIKey":"KGPPDNUWZNWPSI-UHFFFAOYSA-N","Average Mass":182.065,"Monoisotopic Mass":182.01663}
{"CAS":"556-99-0","Substance Name":"Diimidotricarbonic diamide","IUPAC Name":"2,4-Diimidotricarbonic diamide","Molecular Formula":"C3H6N4O3","SMILES":"NC(=O)NC(=O)NC(N)=O","InChI":"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","InChIKey":"WNVQBUHCOYRLPA-UHFFFAOYSA-N","Average Mass":146.106,"Monoisotopic Mass":146.04399}
{"CAS":"12159-07-8","Substance Name":"Copper silicide (Cu5Si)"}
{"CAS":"20229-30-5","Substance Name":"Metitepine","IUPAC Name":"1-Methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine","Molecular Formula":"C20H24N2S2","SMILES":"CSC1=CC2=C(SC3=C(CC2N2CCN(C)CC2)C=CC=C3)C=C1","InChI":"InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3","InChIKey":"RLJFTICUTYVZDG-UHFFFAOYSA-N","Average Mass":356.55,"Monoisotopic Mass":356.13809}
{"CAS":"2545-39-3","Substance Name":"Clamoxyquine","IUPAC Name":"5-Chloro-7-({[3-(diethylamino)propyl]amino}methyl)quinolin-8-ol","Molecular Formula":"C17H24ClN3O","SMILES":"CCN(CC)CCCNCC1=CC(Cl)=C2C=CC=NC2=C1O","InChI":"InChI=1S/C17H24ClN3O/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3","InChIKey":"HOFHLRCDGWSLHX-UHFFFAOYSA-N","Average Mass":321.85,"Monoisotopic Mass":321.16079}
{"CAS":"4406-22-8","Substance Name":"Cyprenorphine","IUPAC Name":"(7R)-17-(Cyclopropylmethyl)-7-(2-hydroxypropan-2-yl)-6-methoxy-5alpha-4,5-epoxy-6,14-ethenomorphinan-3-ol","Molecular Formula":"C26H33NO4","SMILES":"CO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1CC4=CC=C(O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5","InChI":"InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1","InChIKey":"VSKIOMHXEUHYSI-KNLIIKEYSA-N","Average Mass":423.553,"Monoisotopic Mass":423.24096}
{"CAS":"58311-65-2","Substance Name":"Amaninamide","Molecular Formula":"C39H54N10O13S","SMILES":"[H][C@]1(NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=C3C=CC=C4)[S@+]([O-])C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@]([H])([C@@H](C)[C@@H](O)CO)C(=O)N2)[C@@H](C)CC","InChI":"InChI=1S/C39H54N10O13S/c1-4-17(2)31-36(59)42-12-29(54)43-25-16-63(62)38-21(20-7-5-6-8-22(20)46-38)10-23(33(56)41-13-30(55)47-31)44-37(60)32(18(3)27(52)15-50)48-35(58)26-9-19(51)14-49(26)39(61)24(11-28(40)53)45-34(25)57/h5-8,17-19,23-27,31-32,46,50-52H,4,9-16H2,1-3H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t17-,18-,19+,23-,24-,25-,26-,27-,31-,32-,63+/m0/s1","InChIKey":"BOHCOUQZNDPURZ-ICNZIKDASA-N","Average Mass":902.98,"Monoisotopic Mass":902.35925}
{"CAS":"7783-13-3","Substance Name":"Ammonium hydrogen sodium phosphate tetrahydrate","IUPAC Name":"Ammonium sodium hydrogen phosphate--water (1/1/1/4)","Molecular Formula":"H13NNaO8P","SMILES":"[NH4+].O.O.O.O.[Na+].OP([O-])([O-])=O","InChI":"InChI=1S/H3N.Na.H3O4P.4H2O/c;;1-5(2,3)4;;;;/h1H3;;(H3,1,2,3,4);4*1H2/q;+1;;;;;/p-1","InChIKey":"IQTQISLCLWJRPM-UHFFFAOYSA-M","Average Mass":209.067,"Monoisotopic Mass":209.02765}
{"CAS":"56-53-1","Substance Name":"Diethylstilbestrol","IUPAC Name":"4,4'-[(3E)-Hex-3-ene-3,4-diyl]diphenol","Molecular Formula":"C18H20O2","SMILES":"CC\\C(=C(\\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+","InChIKey":"RGLYKWWBQGJZGM-ISLYRVAYSA-N","Average Mass":268.356,"Monoisotopic Mass":268.14633}
{"CAS":"139968-49-3","Substance Name":"Metaflumizone","IUPAC Name":"2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazine-1-carboxamide","Molecular Formula":"C24H16F6N4O2","SMILES":"FC(F)(F)OC1=CC=C(NC(=O)NN=C(CC2=CC=C(C=C2)C#N)C2=CC=CC(=C2)C(F)(F)F)C=C1","InChI":"InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)","InChIKey":"MIFOMMKAVSCNKQ-UHFFFAOYSA-N","Average Mass":506.408,"Monoisotopic Mass":506.11775}
{"CAS":"68643-08-3","Substance Name":"(6S)-6-(Dipropylamino)-5,6,7,8-tetrahydro-1-naphthalenol","Molecular Formula":"C16H25NO","SMILES":"CCCN(CCC)[C@H]1CCC2=C(C1)C=CC=C2O","InChI":"InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m0/s1","InChIKey":"MDBWEQVKJDMEMK-AWEZNQCLSA-N","Average Mass":247.382,"Monoisotopic Mass":247.19361}
{"CAS":"112-31-2","Substance Name":"Decanal","IUPAC Name":"Decanal","Molecular Formula":"C10H20O","SMILES":"CCCCCCCCCC=O","InChI":"InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3","InChIKey":"KSMVZQYAVGTKIV-UHFFFAOYSA-N","Average Mass":156.269,"Monoisotopic Mass":156.15141}
{"CAS":"200432-86-6","Substance Name":"(1R,6R)-2-(6-Chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene","Molecular Formula":"C13H15ClN2","SMILES":"[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C1=CC=C(Cl)N=C1","InChI":"InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/t10-,12-/m1/s1","InChIKey":"TVSNVPGPFGAKPT-ZYHUDNBSSA-N","Average Mass":234.73,"Monoisotopic Mass":234.09238}
{"CAS":"8001-58-9","Substance Name":"Creosote"}
{"CAS":"10031-25-1","Substance Name":"Chromium(III) bromide","IUPAC Name":"Chromium(3+) tribromide","Molecular Formula":"Br3Cr","SMILES":"Br[Cr](Br)Br","InChI":"InChI=1S/3BrH.Cr/h3*1H;/q;;;+3/p-3","InChIKey":"UZDWIWGMKWZEPE-UHFFFAOYSA-K","Average Mass":291.708,"Monoisotopic Mass":288.69552}
{"CAS":"107724-20-9","Substance Name":"Eplerenone","IUPAC Name":"Methyl (2'R,4aS,4bR,5aR,6aS,9aS,9bR,10R)-4a,6a-dimethyl-2,5'-dioxo-2,4,4a,5a,6,6a,8,9,9a,9b,10,11-dodecahydro-3H-spiro[cyclopenta[7,8]phenanthro[4b,5-b]oxirene-7,2'-oxolane]-10-carboxylate","Molecular Formula":"C24H30O6","SMILES":"[H][C@@]12C[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]3([H])[C@@H](CC4=CC(=O)CC[C@]4(C)[C@@]13O2)C(=O)OC","InChI":"InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1","InChIKey":"JUKPWJGBANNWMW-VWBFHTRKSA-N","Average Mass":414.498,"Monoisotopic Mass":414.20424}
{"CAS":"57-41-0","Substance Name":"5,5-Diphenylhydantoin","IUPAC Name":"5,5-Diphenylimidazolidine-2,4-dione","Molecular Formula":"C15H12N2O2","SMILES":"O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)","InChIKey":"CXOFVDLJLONNDW-UHFFFAOYSA-N","Average Mass":252.273,"Monoisotopic Mass":252.08988}
{"CAS":"1318-74-7","Substance Name":"Kaolinite","Molecular Formula":"Al4H16O21Si2","SMILES":"[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Al+3].[Al+3].[O-][Si](=O)O[Si]([O-])=O","InChI":"InChI=1S/4Al.O5Si2.16H2O/c;;;;1-6(2)5-7(3)4;;;;;;;;;;;;;;;;/h;;;;;16*1H2/q4*+3;-2;;;;;;;;;;;;;;;;/p-16","InChIKey":"ZZNRHPMDVHETDM-UHFFFAOYSA-A","Average Mass":516.206,"Monoisotopic Mass":515.90171}
{"CAS":"91-20-3","Substance Name":"Naphthalene","IUPAC Name":"Naphthalene","Molecular Formula":"C10H8","SMILES":"C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H","InChIKey":"UFWIBTONFRDIAS-UHFFFAOYSA-N","Average Mass":128.174,"Monoisotopic Mass":128.0626}
{"CAS":"70563-58-5","Substance Name":"Herbimycin A","IUPAC Name":"(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17S)-13-Hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate","Molecular Formula":"C29H40N2O9","SMILES":"CO[C@H]1C[C@H](C)[C@H](OC)C2=CC(=O)C=C(NC(=O)\\C(C)=C\\C=C/[C@H](OC)[C@@H](OC(N)=O)\\C(C)=C\\[C@H](C)[C@H]1O)C2=O","InChI":"InChI=1S/C29H40N2O9/c1-15-9-8-10-22(37-5)27(40-29(30)36)17(3)11-16(2)24(33)23(38-6)12-18(4)26(39-7)20-13-19(32)14-21(25(20)34)31-28(15)35/h8-11,13-14,16,18,22-24,26-27,33H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,15-9+,17-11+/t16-,18-,22-,23-,24+,26-,27-/m0/s1","InChIKey":"DWFFHRSGCPBMKD-FQTAVZARSA-N","Average Mass":560.644,"Monoisotopic Mass":560.27338}
{"CAS":"108-53-2","Substance Name":"Isocytosine","IUPAC Name":"2-Aminopyrimidin-4(3H)-one","Molecular Formula":"C4H5N3O","SMILES":"NC1=NC=CC(=O)N1","InChI":"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)","InChIKey":"XQCZBXHVTFVIFE-UHFFFAOYSA-N","Average Mass":111.104,"Monoisotopic Mass":111.04326}
{"CAS":"109-52-4","Substance Name":"Pentanoic acid","IUPAC Name":"Pentanoic acid","Molecular Formula":"C5H10O2","SMILES":"CCCCC(O)=O","InChI":"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)","InChIKey":"NQPDZGIKBAWPEJ-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"117857-45-1","Substance Name":"Loreclezole","IUPAC Name":"1-[(Z)-2-Chloro-2-(2,4-dichlorophenyl)ethenyl]-1H-1,2,4-triazole","Molecular Formula":"C10H6Cl3N3","SMILES":"Cl\\C(=C/N1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-","InChIKey":"XGLHZTBDUXXHOM-WMZJFQQLSA-N","Average Mass":274.53,"Monoisotopic Mass":272.96273}
{"CAS":"NOCAS_1028096","Substance Name":"1-[(2R)-4beta-(Dihydroxyphosphinylmethoxy)tetrahydrofuran-2beta-yl]thymine","Molecular Formula":"C10H15N2O7P","SMILES":"CC1=CN([C@H]2C[C@H](CO2)OCP(O)(O)=O)C(=O)NC1=O","InChI":"InChI=1/C10H15N2O7P/c1-6-3-12(10(14)11-9(6)13)8-2-7(4-18-8)19-5-20(15,16)17/h3,7-8H,2,4-5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8-/s2","InChIKey":"ICGMUOZWOCLUNS-YZYOREDDNA-N","Average Mass":306.211,"Monoisotopic Mass":306.06169}
{"CAS":"72541-09-4","Substance Name":"6-Acetoxydihydrotheaspirane","IUPAC Name":"2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate","Molecular Formula":"C15H26O3","SMILES":"CC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O","InChI":"InChI=1/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3","InChIKey":"LTAWGWRPOGXHBD-UHFFFAOYSA-N","Average Mass":254.37,"Monoisotopic Mass":254.1882}
{"CAS":"97400-70-9","Substance Name":"Austrocortilutein","Molecular Formula":"C16H16O6","SMILES":"COC1=CC2=C(C(O)=C1)C(=O)C1=C(C[C@](C)(O)CC1O)C2=O","InChI":"InChI=1/C16H16O6/c1-16(21)5-9-13(11(18)6-16)15(20)12-8(14(9)19)3-7(22-2)4-10(12)17/h3-4,11,17-18,21H,5-6H2,1-2H3/t11?,16-/s2","InChIKey":"LRHFZXBVDMVFCW-JMPWGIMWNA-N","Average Mass":304.298,"Monoisotopic Mass":304.09469}
{"CAS":"559-70-6","Substance Name":"beta-Amyrin","Molecular Formula":"C30H50O","SMILES":"[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C","InChI":"InChI=1/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/s2","InChIKey":"JFSHUTJDVKUMTJ-MEQAJYMDNA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"7783-95-1","Substance Name":"Silver fluoride (AgF2)","IUPAC Name":"Silver(2+) difluoride","Molecular Formula":"AgF2","SMILES":"[F-].[F-].[Ag++]","InChI":"InChI=1S/Ag.2FH/h;2*1H/q+2;;/p-2","InChIKey":"KWVVTSALYXIJSS-UHFFFAOYSA-L","Average Mass":145.865,"Monoisotopic Mass":144.9019}
{"CAS":"12060-00-3","Substance Name":"Lead titanium oxide (PbTiO3)","Molecular Formula":"O3PbTi","SMILES":"[Pb++].[O-][Ti]([O-])=O","InChI":"InChI=1S/3O.Pb.Ti/q;2*-1;+2;","InChIKey":"NKZSPGSOXYXWQA-UHFFFAOYSA-N","Average Mass":303.1,"Monoisotopic Mass":303.90934}
{"CAS":"NOCAS_859952","Substance Name":"3-[4-(Dimethylamino)phenyl]prop-2-enal","IUPAC Name":"3-[4-(Dimethylamino)phenyl]prop-2-enal","Molecular Formula":"C11H13NO","SMILES":"CN(C)C1=CC=C(C=CC=O)C=C1","InChI":"InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3","InChIKey":"RUKJCCIJLIMGEP-UHFFFAOYSA-N","Average Mass":175.231,"Monoisotopic Mass":175.09971}
{"CAS":"78033-08-6","Substance Name":"8-Methoxymethyl-3-isobutyl-1-methylxanthine","IUPAC Name":"8-(Methoxymethyl)-1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C12H18N4O3","SMILES":"COCC1=NC2=C(N1)C(=O)N(C)C(=O)N2CC(C)C","InChI":"InChI=1S/C12H18N4O3/c1-7(2)5-16-10-9(11(17)15(3)12(16)18)13-8(14-10)6-19-4/h7H,5-6H2,1-4H3,(H,13,14)","InChIKey":"NBLBCGUCPBXKOV-UHFFFAOYSA-N","Average Mass":266.301,"Monoisotopic Mass":266.13789}
{"CAS":"14567-73-8","Substance Name":"Tremolite"}
{"CAS":"556-52-5","Substance Name":"Glycidol","IUPAC Name":"(Oxiran-2-yl)methanol","Molecular Formula":"C3H6O2","SMILES":"OCC1CO1","InChI":"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2","InChIKey":"CTKINSOISVBQLD-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"1335-21-3","Substance Name":"Oxycholesterol"}
{"CAS":"107266-06-8","Substance Name":"Gevotroline","IUPAC Name":"8-Fluoro-2-[3-(pyridin-3-yl)propyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole","Molecular Formula":"C19H20FN3","SMILES":"FC1=CC2=C(NC3=C2CN(CCCC2=CN=CC=C2)CC3)C=C1","InChI":"InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2","InChIKey":"RZXHTPCHKSYGIB-UHFFFAOYSA-N","Average Mass":309.388,"Monoisotopic Mass":309.16413}
{"CAS":"58864-81-6","Substance Name":"alpha-Tocotrienol","IUPAC Name":"(2R)-2,5,7,8-Tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol","Molecular Formula":"C29H44O2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1","InChI":"InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1","InChIKey":"RZFHLOLGZPDCHJ-XZXLULOTSA-N","Average Mass":424.669,"Monoisotopic Mass":424.33413}
{"CAS":"7719-12-2","Substance Name":"Phosphorous trichloride","IUPAC Name":"Phosphorous trichloride","Molecular Formula":"Cl3P","SMILES":"ClP(Cl)Cl","InChI":"InChI=1S/Cl3P/c1-4(2)3","InChIKey":"FAIAAWCVCHQXDN-UHFFFAOYSA-N","Average Mass":137.32,"Monoisotopic Mass":135.88032}
{"CAS":"694-53-1","Substance Name":"Benzene, silyl-","IUPAC Name":"Phenylsilane","Molecular Formula":"C6H8Si","SMILES":"[SiH3]C1=CC=CC=C1","InChI":"InChI=1S/C6H8Si/c7-6-4-2-1-3-5-6/h1-5H,7H3","InChIKey":"PARWUHTVGZSQPD-UHFFFAOYSA-N","Average Mass":108.215,"Monoisotopic Mass":108.03953}
{"CAS":"7783-48-4","Substance Name":"Strontium fluoride (SrF2)","IUPAC Name":"Strontium difluoride","Molecular Formula":"F2Sr","SMILES":"[F-].[F-].[Sr++]","InChI":"InChI=1S/2FH.Sr/h2*1H;/q;;+2/p-2","InChIKey":"FVRNDBHWWSPNOM-UHFFFAOYSA-L","Average Mass":125.62,"Monoisotopic Mass":125.90242}
{"CAS":"133352-26-8","Substance Name":"Cyclothiazomycin","Molecular Formula":"C59H64N18O14S7","SMILES":"[H][C@]1(NC(=O)[C@@]2(C)NC(=O)\\C(NC(=O)[C@@H]3CSC(=N3)[C@H](CC(N)=O)NC(=O)C3=CC=C(N=C3[C@@H](C)NC(=O)[C@@H]3CCCN3C(=O)\\C(NC(=O)CNC1=O)=C\\C)C1=NC(=CS1)C1=N[C@@H](CS1)C(=O)NC(=C)C1=NC(=CS1)C1=NC(=CS1)C1=N[C@H](CS1)C(=O)N[C@@H](CS2)C(O)=O)=C\\C)[C@@H](C)O","InChI":"InChI=1S/C59H64N18O14S7/c1-7-27-47(85)76-59(6)58(91)75-42(25(5)78)49(87)61-15-40(80)64-28(8-2)56(88)77-13-9-10-38(77)48(86)62-23(3)41-26(43(81)67-30(14-39(60)79)52-69-32(17-93-52)45(83)66-27)11-12-29(65-41)51-73-35(20-96-51)53-70-31(16-94-53)44(82)63-24(4)50-72-34(19-92-50)55-74-36(21-97-55)54-71-33(18-95-54)46(84)68-37(22-98-59)57(89)90/h7-8,11-12,19-21,23,25,30-33,37-38,42,78H,4,9-10,13-18,22H2,1-3,5-6H3,(H2,60,79)(H,61,87)(H,62,86)(H,63,82)(H,64,80)(H,66,83)(H,67,81)(H,68,84)(H,75,91)(H,76,85)(H,89,90)/b27-7-,28-8-/t23-,25-,30+,31+,32+,33-,37+,38+,42+,59+/m1/s1","InChIKey":"OGUUCNCVZHZWGA-CRYGVMHLSA-N","Average Mass":1473.69,"Monoisotopic Mass":1472.28944}
{"CAS":"4746-02-5","Substance Name":"Borazocine","Molecular Formula":"B4H8N4","SMILES":"B1NBNBNBN1","InChI":"InChI=1S/B4H8N4/c1-5-2-7-4-8-3-6-1/h1-8H","InChIKey":"JQFOMZSISARZAI-UHFFFAOYSA-N","Average Mass":107.33,"Monoisotopic Mass":108.11212}
{"CAS":"519-09-5","Substance Name":"Benzoylecgonine","IUPAC Name":"(1R,2R,3S,5S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid","Molecular Formula":"C16H19NO4","SMILES":"CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","InChIKey":"GVGYEFKIHJTNQZ-RFQIPJPRSA-N","Average Mass":289.331,"Monoisotopic Mass":289.13141}
{"CAS":"501-36-0","Substance Name":"Resveratrol","IUPAC Name":"5-[(E)-2-(4-Hydroxyphenyl)ethenyl]benzene-1,3-diol","Molecular Formula":"C14H12O3","SMILES":"OC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+","InChIKey":"LUKBXSAWLPMMSZ-OWOJBTEDSA-N","Average Mass":228.247,"Monoisotopic Mass":228.07864}
{"CAS":"10102-18-8","Substance Name":"Sodium selenite","IUPAC Name":"Disodium selenite","Molecular Formula":"Na2O3Se","SMILES":"[Na+].[Na+].[O-][Se]([O-])=O","InChI":"InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2","InChIKey":"BVTBRVFYZUCAKH-UHFFFAOYSA-L","Average Mass":172.948,"Monoisotopic Mass":173.8808}
{"CAS":"2179-57-9","Substance Name":"Diallyl disulfide","IUPAC Name":"3-[(Prop-2-en-1-yl)disulfanyl]prop-1-ene","Molecular Formula":"C6H10S2","SMILES":"C=CCSSCC=C","InChI":"InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2","InChIKey":"PFRGXCVKLLPLIP-UHFFFAOYSA-N","Average Mass":146.27,"Monoisotopic Mass":146.02239}
{"CAS":"63612-50-0","Substance Name":"5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin","IUPAC Name":"5,5-Dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione","Molecular Formula":"C12H10F3N3O4","SMILES":"CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F","InChI":"InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)","InChIKey":"XWXYUMMDTVBTOU-UHFFFAOYSA-N","Average Mass":317.224,"Monoisotopic Mass":317.06234}
{"CAS":"7783-35-9","Substance Name":"Mercuric sulfate","IUPAC Name":"Mercury sulfate","Molecular Formula":"HgO4S","SMILES":"[Hg++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Hg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"DOBUSJIVSSJEDA-UHFFFAOYSA-L","Average Mass":296.65,"Monoisotopic Mass":297.92237}
{"CAS":"82-02-0","Substance Name":"Khellin","IUPAC Name":"4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one","Molecular Formula":"C14H12O5","SMILES":"COC1=C2OC(C)=CC(=O)C2=C(OC)C2=C1OC=C2","InChI":"InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3","InChIKey":"HSMPDPBYAYSOBC-UHFFFAOYSA-N","Average Mass":260.245,"Monoisotopic Mass":260.06847}
{"CAS":"13539-59-8","Substance Name":"Azapropazone","IUPAC Name":"5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione","Molecular Formula":"C16H20N4O2","SMILES":"CCCC1C(=O)N2N(C1=O)C1=CC(C)=CC=C1N=C2N(C)C","InChI":"InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3","InChIKey":"MPHPHYZQRGLTBO-UHFFFAOYSA-N","Average Mass":300.362,"Monoisotopic Mass":300.15863}
{"CAS":"6415-98-1","Substance Name":"Disodium 4-((4-(bis(4-((4-sulphonatophenyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)amino)benzenesulphonate","IUPAC Name":"Disodium 4-{(E)-[(4E)-4-{[4-(4-sulfoanilino)phenyl][4-(4-sulfonatoanilino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene]amino}benzene-1-sulfonate","Molecular Formula":"C37H27N3Na2O9S3","SMILES":"[Na+].[Na+].OS(=O)(=O)C1=CC=C(NC2=CC=C(C=C2)C(C2=CC=C(NC3=CC=C(C=C3)S([O-])(=O)=O)C=C2)=C2C=CC(C=C2)=NC2=CC=C(C=C2)S([O-])(=O)=O)C=C1","InChI":"InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2","InChIKey":"MCPLVIGCWWTHFH-UHFFFAOYSA-L","Average Mass":799.79,"Monoisotopic Mass":799.07048}
{"CAS":"20068-90-0","Substance Name":"2-(Diphenylmethyl)-1-methyl-3-piperidinol","IUPAC Name":"2-(Diphenylmethyl)-1-methylpiperidin-3-ol","Molecular Formula":"C19H23NO","SMILES":"CN1CCCC(O)C1C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C19H23NO/c1-20-14-8-13-17(21)19(20)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-19,21H,8,13-14H2,1H3","InChIKey":"DQNBDZSLMWHFTB-UHFFFAOYSA-N","Average Mass":281.399,"Monoisotopic Mass":281.17796}
{"CAS":"353-50-4","Substance Name":"Carbonic difluoride","IUPAC Name":"Carbonyl difluoride","Molecular Formula":"CF2O","SMILES":"FC(F)=O","InChI":"InChI=1S/CF2O/c2-1(3)4","InChIKey":"IYRWEQXVUNLMAY-UHFFFAOYSA-N","Average Mass":66.007,"Monoisotopic Mass":65.99172}
{"CAS":"87-90-1","Substance Name":"Symclosene","IUPAC Name":"1,3,5-Trichloro-1,3,5-triazinane-2,4,6-trione","Molecular Formula":"C3Cl3N3O3","SMILES":"ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O","InChI":"InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11","InChIKey":"YRIZYWQGELRKNT-UHFFFAOYSA-N","Average Mass":232.4,"Monoisotopic Mass":230.90052}
{"CAS":"67-43-6","Substance Name":"Pentetic acid","IUPAC Name":"N,N-Bis{2-[bis(carboxymethyl)amino]ethyl}glycine","Molecular Formula":"C14H23N3O10","SMILES":"OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)","InChIKey":"QPCDCPDFJACHGM-UHFFFAOYSA-N","Average Mass":393.349,"Monoisotopic Mass":393.13834}
{"CAS":"103980-45-6","Substance Name":"Metostilenol","IUPAC Name":"(3E)-4-(4-Methoxyphenyl)-1-(morpholin-4-yl)but-3-en-2-ol","Molecular Formula":"C15H21NO3","SMILES":"COC1=CC=C(\\C=C\\C(O)CN2CCOCC2)C=C1","InChI":"InChI=1S/C15H21NO3/c1-18-15-6-3-13(4-7-15)2-5-14(17)12-16-8-10-19-11-9-16/h2-7,14,17H,8-12H2,1H3/b5-2+","InChIKey":"JIQSYJYZZDCLEF-GORDUTHDSA-N","Average Mass":263.337,"Monoisotopic Mass":263.15214}
{"CAS":"1633-05-2","Substance Name":"Carbonic acid, strontium salt (1:1)","IUPAC Name":"Strontium carbonate","Molecular Formula":"CO3Sr","SMILES":"[Sr++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Sr/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"LEDMRZGFZIAGGB-UHFFFAOYSA-L","Average Mass":147.63,"Monoisotopic Mass":147.89036}
{"CAS":"82358-34-7","Substance Name":"Coeloginin","Molecular Formula":"C17H14O6","SMILES":"COC1=C(O)C2=C3C(CCC4=CC(O)=CC(OC2=O)=C34)=C1OC","InChI":"InChI=1S/C17H14O6/c1-21-15-9-4-3-7-5-8(18)6-10-11(7)12(9)13(17(20)23-10)14(19)16(15)22-2/h5-6,18-19H,3-4H2,1-2H3","InChIKey":"PHSQBKCKZRQIDM-UHFFFAOYSA-N","Average Mass":314.293,"Monoisotopic Mass":314.07904}
{"CAS":"21208-26-4","Substance Name":"Dimepregnen","IUPAC Name":"3beta-Hydroxy-6alpha,16alpha-dimethylpregn-4-en-20-one","Molecular Formula":"C23H36O2","SMILES":"[H][C@@]12C[C@@H](C)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C23H36O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,16-18,20-21,25H,6-11H2,1-5H3/t13-,14+,16-,17+,18-,20-,21+,22+,23-/m0/s1","InChIKey":"ATEJLEVEJWUXMA-XGYZZIOMSA-N","Average Mass":344.539,"Monoisotopic Mass":344.27153}
{"CAS":"8066-07-7","Substance Name":"[1S-[1 alpha(E,E),4 alpha,6 alpha]]-5-(4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal mixt. with [1S-[1 alpha(Z,E),4 alpha,6 alpha]]-5-(4-Hydroxy-2,2,6 trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal","Molecular Formula":"C15H22O3","SMILES":"C\\C(\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=O","InChI":"InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1","InChIKey":"ZTALKMXOHWQNIA-TVBSHJCBSA-N","Average Mass":250.338,"Monoisotopic Mass":250.15689}
{"CAS":"529-38-4","Substance Name":"Cocaethylene","IUPAC Name":"Ethyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C18H23NO4","SMILES":"CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C","InChI":"InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1","InChIKey":"NMPOSNRHZIWLLL-XUWVNRHRSA-N","Average Mass":317.385,"Monoisotopic Mass":317.16271}
{"CAS":"58186-27-9","Substance Name":"Idebenone","IUPAC Name":"2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C19H30O5","SMILES":"COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O","InChI":"InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3","InChIKey":"JGPMMRGNQUBGND-UHFFFAOYSA-N","Average Mass":338.444,"Monoisotopic Mass":338.20932}
{"CAS":"25663-09-6","Substance Name":"Inositol pentaphosphate","IUPAC Name":"6-Hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]","Molecular Formula":"C6H17O21P5","SMILES":"OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1OP(O)(O)=O","InChI":"InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)","InChIKey":"CTPQAXVNYGZUAJ-UHFFFAOYSA-N","Average Mass":580.05,"Monoisotopic Mass":579.89504}
{"CAS":"86541-75-5","Substance Name":"Benazepril","IUPAC Name":"[(3S)-3-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid","Molecular Formula":"C24H28N2O5","SMILES":"CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O","InChI":"InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1","InChIKey":"XPCFTKFZXHTYIP-PMACEKPBSA-N","Average Mass":424.497,"Monoisotopic Mass":424.19982}
{"CAS":"29025-67-0","Substance Name":"1-(4-Chlorophenyl)silatrane","IUPAC Name":"1-(4-Chlorophenyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane","Molecular Formula":"C12H16ClNO3Si","SMILES":"ClC1=CC=C(C=C1)[Si]12OCCN(CCO1)CCO2","InChI":"InChI=1S/C12H16ClNO3Si/c13-11-1-3-12(4-2-11)18-15-8-5-14(6-9-16-18)7-10-17-18/h1-4H,5-10H2","InChIKey":"IKFVTMCLFHXPQF-UHFFFAOYSA-N","Average Mass":285.8,"Monoisotopic Mass":285.0588}
{"CAS":"303-48-0","Substance Name":"Norclomipramine","IUPAC Name":"3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine","Molecular Formula":"C18H21ClN2","SMILES":"CNCCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3","InChIKey":"VPIXQGUBUKFLRF-UHFFFAOYSA-N","Average Mass":300.83,"Monoisotopic Mass":300.13933}
{"CAS":"144-21-8","Substance Name":"Disodium methanearsonate","IUPAC Name":"Disodium methylarsonate","Molecular Formula":"CH3AsNa2O3","SMILES":"[Na+].[Na+].C[As]([O-])([O-])=O","InChI":"InChI=1S/CH5AsO3.2Na/c1-2(3,4)5;;/h1H3,(H2,3,4,5);;/q;2*+1/p-2","InChIKey":"SDIXRDNYIMOKSG-UHFFFAOYSA-L","Average Mass":183.933,"Monoisotopic Mass":183.90935}
{"CAS":"55985-32-5","Substance Name":"Nicardipine","IUPAC Name":"2-[Benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C26H29N3O6","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1","InChI":"InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3","InChIKey":"ZBBHBTPTTSWHBA-UHFFFAOYSA-N","Average Mass":479.533,"Monoisotopic Mass":479.20564}
{"CAS":"360-68-9","Substance Name":"Coprosterol","IUPAC Name":"5beta-Cholestan-3beta-ol","Molecular Formula":"C27H48O","SMILES":"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1","InChIKey":"QYIXCDOBOSTCEI-NWKZBHTNSA-N","Average Mass":388.68,"Monoisotopic Mass":388.37052}
{"CAS":"54143-55-4","Substance Name":"Flecainide","IUPAC Name":"N-[(Piperidin-2-yl)methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide","Molecular Formula":"C17H20F6N2O3","SMILES":"FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1","InChI":"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)","InChIKey":"DJBNUMBKLMJRSA-UHFFFAOYSA-N","Average Mass":414.348,"Monoisotopic Mass":414.13781}
{"CAS":"50708-95-7","Substance Name":"Tinabinol","IUPAC Name":"5,5-Dimethyl-8-(3-methyloctan-2-yl)-1,2,3,5-tetrahydrothiopyrano[2,3-c][1]benzopyran-10-ol","Molecular Formula":"C23H34O2S","SMILES":"CCCCCC(C)C(C)C1=CC2=C(C(O)=C1)C1=C(SCCC1)C(C)(C)O2","InChI":"InChI=1/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3","InChIKey":"YCNTYPIGYVTFBO-UHFFFAOYSA-N","Average Mass":374.58,"Monoisotopic Mass":374.22795}
{"CAS":"NOCAS_1336126","Substance Name":"Empagliflozin/linagliptin","Molecular Formula":"C48H55ClN8O9","SMILES":"CO[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(O[C@H]3CCOC3)C=C2)=C1.CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1","InChI":"InChI=1S/C25H28N8O2.C23H27ClO7/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20;1-28-23-21(27)19(25)20(26)22(31-23)14-4-7-18(24)15(11-14)10-13-2-5-16(6-3-13)30-17-8-9-29-12-17/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;2-7,11,17,19-23,25-27H,8-10,12H2,1H3/t17-;17-,19+,20+,21-,22-,23-/m10/s1","InChIKey":"POMOOZUJAXCEKG-QPVQWCQSSA-N","Average Mass":923.47,"Monoisotopic Mass":922.37805}
{"CAS":"7439-91-0","Substance Name":"Lanthanum","IUPAC Name":"Lanthanum","Molecular Formula":"La","SMILES":"[La]","InChI":"InChI=1S/La","InChIKey":"FZLIPJUXYLNCLC-UHFFFAOYSA-N","Average Mass":138.90547,"Monoisotopic Mass":138.90636}
{"CAS":"7085-55-4","Substance Name":"Troxerutin","IUPAC Name":"2-[3,4-Bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C33H42O19","SMILES":"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(OCCO)=C4)C3=O)C3=CC=C(OCCO)C(OCCO)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1","InChIKey":"IYVFNTXFRYQLRP-VVSTWUKXSA-N","Average Mass":742.68,"Monoisotopic Mass":742.23203}
{"CAS":"522-40-7","Substance Name":"Diethylstilbestrol diphosphate","IUPAC Name":"[(3E)-Hex-3-ene-3,4-diyl]di(4,1-phenylene) bis[dihydrogen (phosphate)]","Molecular Formula":"C18H22O8P2","SMILES":"CC\\C(=C(\\CC)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(OP(O)(O)=O)C=C1","InChI":"InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+","InChIKey":"NLORYLAYLIXTID-ISLYRVAYSA-N","Average Mass":428.314,"Monoisotopic Mass":428.07899}
{"CAS":"2207-50-3","Substance Name":"Aminorex","IUPAC Name":"5-Phenyl-4,5-dihydro-1,3-oxazol-2-amine","Molecular Formula":"C9H10N2O","SMILES":"NC1=NCC(O1)C1=CC=CC=C1","InChI":"InChI=1/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)","InChIKey":"SYAKTDIEAPMBAL-UHFFFAOYSA-N","Average Mass":162.192,"Monoisotopic Mass":162.07931}
{"CAS":"68767-14-6","Substance Name":"Loxoprofen","IUPAC Name":"2-{4-[(2-Oxocyclopentyl)methyl]phenyl}propanoic acid","Molecular Formula":"C15H18O3","SMILES":"CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1","InChI":"InChI=1/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)","InChIKey":"YMBXTVYHTMGZDW-UHFFFAOYSA-N","Average Mass":246.306,"Monoisotopic Mass":246.12559}
{"CAS":"10101-52-7","Substance Name":"Zirconium silicate","Molecular Formula":"O4SiZr","SMILES":"[Zr+4].[O-][Si]([O-])([O-])[O-]","InChI":"InChI=1S/O4Si.Zr/c1-5(2,3)4;/q-4;+4","InChIKey":"GFQYVLUOOAAOGM-UHFFFAOYSA-N","Average Mass":183.305,"Monoisotopic Mass":181.86129}
{"CAS":"10006-28-7","Substance Name":"Dipotassium metasilicate","IUPAC Name":"Dipotassium oxosilanebis(olate)","Molecular Formula":"K2O3Si","SMILES":"[K+].[K+].[O-][Si]([O-])=O","InChI":"InChI=1S/2K.O3Si/c;;1-4(2)3/q2*+1;-2","InChIKey":"NNHHDJVEYQHLHG-UHFFFAOYSA-N","Average Mass":154.279,"Monoisotopic Mass":153.88908}
{"CAS":"82785-45-3","Substance Name":"Neuropeptide Y"}
{"CAS":"24166-13-0","Substance Name":"Cloxazolam","IUPAC Name":"10-Chloro-11b-(2-chlorophenyl)-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one","Molecular Formula":"C17H14Cl2N2O2","SMILES":"ClC1=CC2=C(NC(=O)CN3CCOC23C2=C(Cl)C=CC=C2)C=C1","InChI":"InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)","InChIKey":"ZIXNZOBDFKSQTC-UHFFFAOYSA-N","Average Mass":349.21,"Monoisotopic Mass":348.04323}
{"CAS":"24964-91-8","Substance Name":"(OC-6-11)-Hexachloroantimonate(1-) salt with 4-bromo-N,N-bis(4-bromophenyl)benzenamine (1:1)","Molecular Formula":"C18H12Br3Cl6NSb","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Sb+5].BrC1=CC=C(C=C1)[N+](C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C18H12Br3N.6ClH.Sb/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;;;;/h1-12H;6*1H;/q+1;;;;;;;+5/p-6","InChIKey":"SDHBPVANTRLAKE-UHFFFAOYSA-H","Average Mass":816.47,"Monoisotopic Mass":809.56891}
{"CAS":"566-65-4","Substance Name":"5alpha-Dihydroprogesterone","IUPAC Name":"5alpha-Pregnane-3,20-dione","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"XMRPGKVKISIQBV-BJMCWZGWSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"61951-99-3","Substance Name":"Tixocortol","IUPAC Name":"11beta,17-Dihydroxy-21-sulfanylpregn-4-ene-3,20-dione","Molecular Formula":"C21H30O4S","SMILES":"[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1","InChIKey":"YWDBSCORAARPPF-VWUMJDOOSA-N","Average Mass":378.53,"Monoisotopic Mass":378.18648}
{"CAS":"625-75-2","Substance Name":"2-Nitroaceticacid","IUPAC Name":"Nitroacetic acid","Molecular Formula":"C2H3NO4","SMILES":"OC(=O)CN(=O)=O","InChI":"InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)","InChIKey":"RGHXWDVNBYKJQH-UHFFFAOYSA-N","Average Mass":105.049,"Monoisotopic Mass":105.00621}
{"CAS":"3861-76-5","Substance Name":"Clonitazene [INN:BAN:DCF]","IUPAC Name":"2-{2-[(4-Chlorophenyl)methyl]-5-nitro-1H-benzimidazol-1-yl}-N,N-diethylethan-1-amine","Molecular Formula":"C20H23ClN4O2","SMILES":"CCN(CC)CCN1C(CC2=CC=C(Cl)C=C2)=NC2=C1C=CC(=C2)[N+]([O-])=O","InChI":"InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3","InChIKey":"GPZLDQAEBHTMPG-UHFFFAOYSA-N","Average Mass":386.88,"Monoisotopic Mass":386.15095}
{"CAS":"162011-90-7","Substance Name":"Rofecoxib","IUPAC Name":"4-[4-(Methanesulfonyl)phenyl]-3-phenylfuran-2(5H)-one","Molecular Formula":"C17H14O4S","SMILES":"CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3","InChIKey":"RZJQGNCSTQAWON-UHFFFAOYSA-N","Average Mass":314.36,"Monoisotopic Mass":314.06128}
{"CAS":"22950-29-4","Substance Name":"4-[1-Hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol","IUPAC Name":"4-[1-Hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol","Molecular Formula":"C11H17NO4","SMILES":"CNCC(O)C1=CC(OC)=C(O)C(OC)=C1","InChI":"InChI=1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3","InChIKey":"ZKGDBJAHIIXDDW-UHFFFAOYSA-N","Average Mass":227.26,"Monoisotopic Mass":227.11576}
{"CAS":"57460-41-0","Substance Name":"Talinolol","IUPAC Name":"N-{4-[3-(tert-Butylamino)-2-hydroxypropoxy]phenyl}-N'-cyclohexylurea","Molecular Formula":"C20H33N3O3","SMILES":"CC(C)(C)NCC(O)COC1=CC=C(NC(=O)NC2CCCCC2)C=C1","InChI":"InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)","InChIKey":"MXFWWQICDIZSOA-UHFFFAOYSA-N","Average Mass":363.502,"Monoisotopic Mass":363.25219}
{"CAS":"210821-63-9","Substance Name":"Org 12962 HCl","IUPAC Name":"1-[6-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine--hydrogen chloride (1/1)","Molecular Formula":"C10H12Cl2F3N3","SMILES":"Cl.FC(F)(F)C1=C(Cl)N=C(C=C1)N1CCNCC1","InChI":"InChI=1S/C10H11ClF3N3.ClH/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17;/h1-2,15H,3-6H2;1H","InChIKey":"FVDILXYXZAAJOS-UHFFFAOYSA-N","Average Mass":302.12,"Monoisotopic Mass":301.03604}
{"CAS":"910-86-1","Substance Name":"Tiocarlide","IUPAC Name":"N,N'-Bis[4-(3-methylbutoxy)phenyl]thiourea","Molecular Formula":"C23H32N2O2S","SMILES":"CC(C)CCOC1=CC=C(NC(=S)NC2=CC=C(OCCC(C)C)C=C2)C=C1","InChI":"InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)","InChIKey":"BWBONKHPVHMQHE-UHFFFAOYSA-N","Average Mass":400.58,"Monoisotopic Mass":400.21845}
{"CAS":"1045-69-8","Substance Name":"Testosterone 17-acetate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl acetate","Molecular Formula":"C21H30O3","SMILES":"[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1","InChIKey":"DJPZSBANTAQNFN-PXQJOHHUSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"58-15-1","Substance Name":"4-Dimethylaminoantipyrine","IUPAC Name":"4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one","Molecular Formula":"C13H17N3O","SMILES":"CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","InChIKey":"RMMXTBMQSGEXHJ-UHFFFAOYSA-N","Average Mass":231.299,"Monoisotopic Mass":231.13716}
{"CAS":"34671-83-5","Substance Name":"2,2'-Bipyrimidine","IUPAC Name":"2,2'-Bipyrimidine","Molecular Formula":"C8H6N4","SMILES":"C1=CN=C(N=C1)C1=NC=CC=N1","InChI":"InChI=1S/C8H6N4/c1-3-9-7(10-4-1)8-11-5-2-6-12-8/h1-6H","InChIKey":"HKOAFLAGUQUJQG-UHFFFAOYSA-N","Average Mass":158.164,"Monoisotopic Mass":158.05925}
{"CAS":"12046-08-1","Substance Name":"Barium hexaboride","Molecular Formula":"B6Ba","SMILES":"B#[Ba](#B)(#B)(#B)(#B)#B","InChI":"InChI=1S/6B.Ba","InChIKey":"DBNPLCUZNLSUCT-UHFFFAOYSA-N","Average Mass":202.19,"Monoisotopic Mass":203.96108}
{"CAS":"72573-82-1","Substance Name":"Gadoteric acid","Molecular Formula":"C16H25GdN4O8","SMILES":"[H+].[Gd+3].[O-]C(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1","InChI":"InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3","InChIKey":"GFSTXYOTEVLASN-UHFFFAOYSA-K","Average Mass":558.65,"Monoisotopic Mass":559.09135}
{"CAS":"12166-29-9","Substance Name":"Discandium trisulphide","IUPAC Name":"Scandium sulfide (2/3)","Molecular Formula":"S3Sc2","SMILES":"[S--].[S--].[S--].[Sc+3].[Sc+3]","InChI":"InChI=1S/3S.2Sc/q3*-2;2*+3","InChIKey":"KAYAWNAUDDJSHN-UHFFFAOYSA-N","Average Mass":186.09,"Monoisotopic Mass":185.82803}
{"CAS":"18916-17-1","Substance Name":"3,5-Dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-O-(6-deoxyhexopyranosyl)hexopyranoside","IUPAC Name":"3,5-Dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-glucopyranoside","Molecular Formula":"C27H34O14","SMILES":"[H][C@@]1(C)O[C@@]([H])(O[C@]2([H])[C@@]([H])(OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)O[C@@]([H])(CO)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1","InChIKey":"CWBZAESOUBENAP-IKACCGSXSA-N","Average Mass":582.555,"Monoisotopic Mass":582.19486}
{"CAS":"3055-99-0","Substance Name":"Polyoxyethylene (9) lauryl ether","IUPAC Name":"3,6,9,12,15,18,21,24,27-Nonaoxanonatriacontan-1-ol","Molecular Formula":"C30H62O10","SMILES":"CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO","InChI":"InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3","InChIKey":"ONJQDTZCDSESIW-UHFFFAOYSA-N","Average Mass":582.816,"Monoisotopic Mass":582.4343}
{"CAS":"120656-93-1","Substance Name":"Trefentanil hydrochloride","IUPAC Name":"N-{1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl}-N-(2-fluorophenyl)propanamide--hydrogen chloride (1/1)","Molecular Formula":"C25H32ClFN6O2","SMILES":"Cl.CCN1N=NN(CCN2CCC(CC2)(N(C(=O)CC)C2=CC=CC=C2F)C2=CC=CC=C2)C1=O","InChI":"InChI=1S/C25H31FN6O2.ClH/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31;/h5-13H,3-4,14-19H2,1-2H3;1H","InChIKey":"YMRJQYDWCFOMRR-UHFFFAOYSA-N","Average Mass":503.02,"Monoisotopic Mass":502.22593}
{"CAS":"542-83-6","Substance Name":"Cadmium--nitrilomethyl (1/2)","IUPAC Name":"Cadmium--nitrilomethyl (1/2)","Molecular Formula":"C2CdN2","SMILES":"[Cd].[C]#N.[C]#N","InChI":"InChI=1S/2CN.Cd/c2*1-2;","InChIKey":"RFTZXIHJPQONBE-UHFFFAOYSA-N","Average Mass":164.45,"Monoisotopic Mass":165.90951}
{"CAS":"950769-58-1","Substance Name":"Quizartinib","IUPAC Name":"N-(5-tert-Butyl-1,2-oxazol-3-yl)-N'-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea","Molecular Formula":"C29H32N6O4S","SMILES":"CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C=C2)C2=CN3C(SC4=C3C=CC(OCCN3CCOCC3)=C4)=N2)=NO1","InChI":"InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)","InChIKey":"CVWXJKQAOSCOAB-UHFFFAOYSA-N","Average Mass":560.67,"Monoisotopic Mass":560.22058}
{"CAS":"81110-73-8","Substance Name":"Racecadotril","IUPAC Name":"Benzyl N-{2-[(acetylsulfanyl)methyl]-3-phenylpropanoyl}glycinate","Molecular Formula":"C21H23NO4S","SMILES":"CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1","InChI":"InChI=1/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)","InChIKey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","Average Mass":385.48,"Monoisotopic Mass":385.13478}
{"CAS":"12417-95-7","Substance Name":"Kratochvilite"}
{"CAS":"14008-96-9","Substance Name":"3-[2-(Pyrrolidin-1-yl)ethyl]-1H-indole","IUPAC Name":"3-[2-(Pyrrolidin-1-yl)ethyl]-1H-indole","Molecular Formula":"C14H18N2","SMILES":"C(CC1=CNC2=CC=CC=C12)N1CCCC1","InChI":"InChI=1S/C14H18N2/c1-2-6-14-13(5-1)12(11-15-14)7-10-16-8-3-4-9-16/h1-2,5-6,11,15H,3-4,7-10H2","InChIKey":"CVTZCBLFHNGYDQ-UHFFFAOYSA-N","Average Mass":214.312,"Monoisotopic Mass":214.147}
{"CAS":"3466-00-0","Substance Name":"Phospholane","IUPAC Name":"Phospholane","Molecular Formula":"C4H9P","SMILES":"C1CCPC1","InChI":"InChI=1S/C4H9P/c1-2-4-5-3-1/h5H,1-4H2","InChIKey":"GWLJTAJEHRYMCA-UHFFFAOYSA-N","Average Mass":88.09,"Monoisotopic Mass":88.04419}
{"CAS":"1189-85-1","Substance Name":"t-Butyl chromate","IUPAC Name":"Bis(2-methylpropan-2-olato)[bis(oxido)]chromium","Molecular Formula":"C8H18CrO4","SMILES":"CC(C)(C)O[Cr](=O)(=O)OC(C)(C)C","InChI":"InChI=1S/2C4H9O.Cr.2O/c2*1-4(2,3)5;;;/h2*1-3H3;;;/q2*-1;+2;;","InChIKey":"PNWJTIFZRHJYLK-UHFFFAOYSA-N","Average Mass":230.224,"Monoisotopic Mass":230.06101}
{"CAS":"58-27-5","Substance Name":"Menadione","IUPAC Name":"2-Methylnaphthalene-1,4-dione","Molecular Formula":"C11H8O2","SMILES":"CC1=CC(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3","InChIKey":"MJVAVZPDRWSRRC-UHFFFAOYSA-N","Average Mass":172.183,"Monoisotopic Mass":172.05243}
{"CAS":"92-70-6","Substance Name":"3-Hydroxy-2-naphthoic acid","IUPAC Name":"3-Hydroxynaphthalene-2-carboxylic acid","Molecular Formula":"C11H8O3","SMILES":"OC(=O)C1=CC2=C(C=CC=C2)C=C1O","InChI":"InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)","InChIKey":"ALKYHXVLJMQRLQ-UHFFFAOYSA-N","Average Mass":188.182,"Monoisotopic Mass":188.04734}
{"CAS":"NOCAS_865970","Substance Name":"3-(Cyclopentyloxy)-19-norpregna-1(10),2,4-trien-20-yne-16,17-diol","IUPAC Name":"3-(Cyclopentyloxy)-19-norpregna-1(10),2,4-trien-20-yne-16,17-diol","Molecular Formula":"C25H32O3","SMILES":"CC12CCC3C(CCC4=CC(OC5CCCC5)=CC=C34)C1CC(O)C2(O)C#C","InChI":"InChI=1/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3","InChIKey":"CHZJRGNDJLJLAW-UHFFFAOYSA-N","Average Mass":380.528,"Monoisotopic Mass":380.23514}
{"CAS":"NOCAS_1027246","Substance Name":"N-[2-(5-methoxy-1-methylindol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine","Molecular Formula":"C18H28N2O","SMILES":"COC1=CC2=C(C=C1)N(C)C=C2CCN(C(C)C)C(C)C","InChI":"InChI=1S/C18H28N2O/c1-13(2)20(14(3)4)10-9-15-12-19(5)18-8-7-16(21-6)11-17(15)18/h7-8,11-14H,9-10H2,1-6H3","InChIKey":"UQTIQDWVNZTMKH-UHFFFAOYSA-N","Average Mass":288.435,"Monoisotopic Mass":288.22016}
{"CAS":"NOCAS_1045995","Substance Name":"Phenolic aldehyde"}
{"CAS":"NOCAS_1032256","Substance Name":"7-Deoxyloganetic acid","Molecular Formula":"C10H14O4","SMILES":"C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O","InChI":"InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/t5-,6+,8+,10+/m0/s1","InChIKey":"DKGYTSKPMLWLEI-FIZOKRMRSA-N","Average Mass":198.218,"Monoisotopic Mass":198.08921}
{"CAS":"1511-62-2","Substance Name":"Bromodifluoromethane","IUPAC Name":"Bromo(difluoro)methane","Molecular Formula":"CHBrF2","SMILES":"FC(F)Br","InChI":"InChI=1S/CHBrF2/c2-1(3)4/h1H","InChIKey":"GRCDJFHYVYUNHM-UHFFFAOYSA-N","Average Mass":130.92,"Monoisotopic Mass":129.92297}
{"CAS":"26000-17-9","Substance Name":"(+)-Lycoctonine","IUPAC Name":"(14S)-20-Ethyl-4-(hydroxymethyl)-1alpha,6beta,14,16beta-tetramethoxy-9alpha,13alpha-aconitane-7,8-diol","Molecular Formula":"C25H41NO7","SMILES":"[H][C@]1(OC)[C@@H]2C[C@]3([H])[C@@]1([H])[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@]33C1N(CC)C[C@]2(CO)CC[C@@H]3OC","InChI":"InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1","InChIKey":"YOTUXHIWBVZAJQ-YAEAOFIFSA-N","Average Mass":467.603,"Monoisotopic Mass":467.2883}
{"CAS":"115-32-2","Substance Name":"Dicofol","IUPAC Name":"2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethan-1-ol","Molecular Formula":"C14H9Cl5O","SMILES":"OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl","InChI":"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H","InChIKey":"UOAMTSKGCBMZTC-UHFFFAOYSA-N","Average Mass":370.48,"Monoisotopic Mass":367.9096}
{"CAS":"610798-31-7","Substance Name":"Icotinib","IUPAC Name":"N-(3-Ethynylphenyl)-7,8,10,11,13,14-hexahydro[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine","Molecular Formula":"C22H21N3O4","SMILES":"C#CC1=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=CC=C1","InChI":"InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)","InChIKey":"QQLKULDARVNMAL-UHFFFAOYSA-N","Average Mass":391.427,"Monoisotopic Mass":391.15321}
{"CAS":"15686-51-8","Substance Name":"Clemastine","IUPAC Name":"(2R)-2-{2-[(1R)-1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine","Molecular Formula":"C21H26ClNO","SMILES":"CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1","InChIKey":"YNNUSGIPVFPVBX-NHCUHLMSSA-N","Average Mass":343.9,"Monoisotopic Mass":343.17029}
{"CAS":"12036-75-8","Substance Name":"Protactinium oxide (Pa2O5)"}
{"CAS":"551-84-8","Substance Name":"D-Xylulose","IUPAC Name":"D-Xylulose","Molecular Formula":"C5H10O5","SMILES":"OC[C@@H](O)[C@H](O)C(=O)CO","InChI":"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1","InChIKey":"ZAQJHHRNXZUBTE-WUJLRWPWSA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"67-64-1","Substance Name":"Acetone","IUPAC Name":"Propan-2-one","Molecular Formula":"C3H6O","SMILES":"CC(C)=O","InChI":"InChI=1S/C3H6O/c1-3(2)4/h1-2H3","InChIKey":"CSCPPACGZOOCGX-UHFFFAOYSA-N","Average Mass":58.08,"Monoisotopic Mass":58.04187}
{"CAS":"145196-88-9","Substance Name":"Carbamimidothioic acid, [2-(4-iodophenyl)ethyl]-,3-(1H-imidazol-4-yl)propyl ester","IUPAC Name":"3-(1H-Imidazol-5-yl)propyl N-[2-(4-iodophenyl)ethyl]carbamimidothioate","Molecular Formula":"C15H19IN4S","SMILES":"IC1=CC=C(CCNC(=N)SCCCC2=CN=CN2)C=C1","InChI":"InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)","InChIKey":"UBHYDQAARZKHEZ-UHFFFAOYSA-N","Average Mass":414.31,"Monoisotopic Mass":414.03751}
{"CAS":"53164-05-9","Substance Name":"Acemetacin","IUPAC Name":"({[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid","Molecular Formula":"C21H18ClNO6","SMILES":"COC1=CC=C2N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C(CC(=O)OCC(O)=O)C2=C1","InChI":"InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)","InChIKey":"FSQKKOOTNAMONP-UHFFFAOYSA-N","Average Mass":415.83,"Monoisotopic Mass":415.08227}
{"CAS":"109581-73-9","Substance Name":"Technetium Tc 99m sestamibi","Molecular Formula":"C36H66N6O6[99Tc]","SMILES":"[99Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-]","InChI":"InChI=1S/6C6H11NO.Tc/c6*1-6(2,8-4)5-7-3;/h6*5H2,1-2,4H3;/q;;;;;;+1/i;;;;;;1+2","InChIKey":"ZBTQTVSNLRPJHI-KTTJZPQESA-N","Average Mass":777.866,"Monoisotopic Mass":777.41009}
{"CAS":"5055-42-5","Substance Name":"Androst-4-en-3-one, 17-[(trimethylsilyl)oxy]-, (17.beta.)-","IUPAC Name":"17beta-[(Trimethylsilyl)oxy]androst-4-en-3-one","Molecular Formula":"C22H36O2Si","SMILES":"[H][C@@]12CC[C@H](O[Si](C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C22H36O2Si/c1-21-12-10-16(23)14-15(21)6-7-17-18-8-9-20(24-25(3,4)5)22(18,2)13-11-19(17)21/h14,17-20H,6-13H2,1-5H3/t17-,18-,19-,20-,21-,22-/m0/s1","InChIKey":"HNZDTAXZHUDITM-WLNPFYQQSA-N","Average Mass":360.613,"Monoisotopic Mass":360.24846}
{"CAS":"547770-05-8","Substance Name":"3-[(2R)-4-propylmorpholin-2-yl]phenol","IUPAC Name":"3-[(2R)-4-Propylmorpholin-2-yl]phenol","Molecular Formula":"C13H19NO2","SMILES":"CCCN1CCO[C@@H](C1)C1=CC(O)=CC=C1","InChI":"InChI=1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1","InChIKey":"WYEGTIGJSHGEID-ZDUSSCGKSA-N","Average Mass":221.3,"Monoisotopic Mass":221.14158}
{"CAS":"7631-95-0","Substance Name":"Sodium molybdate (Na2MoO4)","IUPAC Name":"Disodium tetrakis(oxido)molybdate(2-)","Molecular Formula":"MoNa2O4","SMILES":"[O--].[O--].[O--].[O--].[Na+].[Na+].[Mo+6]","InChI":"InChI=1S/Mo.2Na.4O/q+6;2*+1;4*-2","InChIKey":"ZRHUTIVLUJFNEX-UHFFFAOYSA-N","Average Mass":205.93,"Monoisotopic Mass":207.8646}
{"CAS":"313543-60-1","Substance Name":"(8alphaS,12alphaR)-6,7,8alpha,9,10,11,12,12a-Octahydro-2-[4-(1-methylethoxy)-2-(trifluoromethyl)phenyl]-5H-pyrido[3′,4′:4,5]pyrrolo[1,2,3-ef][1,5]benzoxazepine","Molecular Formula":"C24H27F3N2O2","SMILES":"[H][C@]12CCNC[C@@]1([H])C1=CC(=CC3=C1N2CCCO3)C1=C(C=C(OC(C)C)C=C1)C(F)(F)F","InChI":"InChI=1S/C24H27F3N2O2/c1-14(2)31-16-4-5-17(20(12-16)24(25,26)27)15-10-18-19-13-28-7-6-21(19)29-8-3-9-30-22(11-15)23(18)29/h4-5,10-12,14,19,21,28H,3,6-9,13H2,1-2H3/t19-,21-/m0/s1","InChIKey":"LADKOBQJOCFCQU-FPOVZHCZSA-N","Average Mass":432.487,"Monoisotopic Mass":432.20246}
{"CAS":"544-97-8","Substance Name":"Zinc, dimethyl-","IUPAC Name":"Dimethylzinc","Molecular Formula":"C2H6Zn","SMILES":"C[Zn]C","InChI":"InChI=1S/2CH3.Zn/h2*1H3;","InChIKey":"AXAZMDOAUQTMOW-UHFFFAOYSA-N","Average Mass":95.45,"Monoisotopic Mass":93.97609}
{"CAS":"128683-24-9","Substance Name":"Bitumens"}
{"CAS":"78821-42-8","Substance Name":"(22S,23S)-24-Epibrassinolide","Molecular Formula":"C28H48O6","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)[C@@H](O)[C@H](C)C(C)C","InChI":"InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24+,25+,27-,28-/m1/s1","InChIKey":"IXVMHGVQKLDRKH-YEJCTVDLSA-N","Average Mass":480.686,"Monoisotopic Mass":480.34509}
{"CAS":"13092-66-5","Substance Name":"Magnesium monophosphate","IUPAC Name":"Magnesium bis(dihydrogen phosphate)","Molecular Formula":"H4MgO8P2","SMILES":"[Mg++].OP(O)([O-])=O.OP(O)([O-])=O","InChI":"InChI=1S/Mg.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2","InChIKey":"QQFLQYOOQVLGTQ-UHFFFAOYSA-L","Average Mass":218.277,"Monoisotopic Mass":217.92318}
{"CAS":"146-36-1","Substance Name":"Azapetine","IUPAC Name":"6-(Prop-2-en-1-yl)-6,7-dihydro-5H-dibenzo[c,e]azepine","Molecular Formula":"C17H17N","SMILES":"C=CCN1CC2=CC=CC=C2C2=CC=CC=C2C1","InChI":"InChI=1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2","InChIKey":"NYGHGTMKALXFIA-UHFFFAOYSA-N","Average Mass":235.33,"Monoisotopic Mass":235.1361}
{"CAS":"17397-89-6","Substance Name":"Cerulenin","IUPAC Name":"(2R,3S)-3-[(4E,7E)-Nona-4,7-dienoyl]oxirane-2-carboxamide","Molecular Formula":"C12H17NO3","SMILES":"C\\C=C\\C\\C=C\\CCC(=O)[C@H]1O[C@H]1C(N)=O","InChI":"InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1","InChIKey":"GVEZIHKRYBHEFX-NQQPLRFYSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"31112-62-6","Substance Name":"Metrizamide","IUPAC Name":"2-{3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzamido}-2-deoxy-D-glucopyranose","Molecular Formula":"C18H22I3N3O8","SMILES":"CN(C(C)=O)C1=C(I)C(NC(C)=O)=C(I)C(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1I","InChI":"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1","InChIKey":"BAQCROVBDNBEEB-UBYUBLNFSA-N","Average Mass":789.1,"Monoisotopic Mass":788.8541}
{"CAS":"13767-31-2","Substance Name":"Dysprosium(II) chloride","Molecular Formula":"Cl2Dy","SMILES":"[Cl-].[Cl-].[Dy++]","InChI":"InChI=1S/2ClH.Dy/h2*1H;/q;;+2/p-2","InChIKey":"BSNOONROJKFPFC-UHFFFAOYSA-L","Average Mass":233.4,"Monoisotopic Mass":233.86689}
{"CAS":"14452-59-6","Substance Name":"Lithium dimer","IUPAC Name":"Dilithium(Li-Li)","Molecular Formula":"Li2","SMILES":"[Li][Li]","InChI":"InChI=1S/2Li","InChIKey":"SMBQBQBNOXIFSF-UHFFFAOYSA-N","Average Mass":13.88,"Monoisotopic Mass":14.03201}
{"CAS":"33281-81-1","Substance Name":"Peridinin","IUPAC Name":"(1S,3R)-3-Hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl}-5-oxofuran-2(5H)-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylid\nene}-3,5,5-trimethylcyclohexyl acetate","Molecular Formula":"C39H50O7","SMILES":"[H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\\C)=C\\C=C\\C=C\\C=C(/C)\\C=C1/OC(=O)C(\\C=C\\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)=C1","InChI":"InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1","InChIKey":"UYRDHEJRPVSJFM-VSWVFQEASA-N","Average Mass":630.822,"Monoisotopic Mass":630.35565}
{"CAS":"NOCAS_1336040","Substance Name":"Dianol","Molecular Formula":"C18H20O2","SMILES":"CCC(C(C)=CC1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1/C18H20O2/c1-3-18(15-6-10-17(20)11-7-15)13(2)12-14-4-8-16(19)9-5-14/h4-12,18-20H,3H2,1-2H3","InChIKey":"LYDGPZXLJYBDEM-UHFFFAOYNA-N","Average Mass":268.356,"Monoisotopic Mass":268.14633}
{"CAS":"61789-51-3","Substance Name":"Cobalt naphthenates"}
{"CAS":"59170-23-9","Substance Name":"Bevantolol","IUPAC Name":"1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol","Molecular Formula":"C20H27NO4","SMILES":"COC1=C(OC)C=C(CCNCC(O)COC2=CC(C)=CC=C2)C=C1","InChI":"InChI=1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3","InChIKey":"HXLAFSUPPDYFEO-UHFFFAOYSA-N","Average Mass":345.439,"Monoisotopic Mass":345.19401}
{"CAS":"94-75-7","Substance Name":"2,4-Dichlorophenoxyacetic acid","IUPAC Name":"(2,4-Dichlorophenoxy)acetic acid","Molecular Formula":"C8H6Cl2O3","SMILES":"OC(=O)COC1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)","InChIKey":"OVSKIKFHRZPJSS-UHFFFAOYSA-N","Average Mass":221.03,"Monoisotopic Mass":219.9694}
{"CAS":"83910-44-5","Substance Name":"Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate","IUPAC Name":"Ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate","Molecular Formula":"C23H22N2O4","SMILES":"CCOC(=O)C1=NC=C2NC3=C(C=C(OCC4=CC=CC=C4)C=C3)C2=C1COC","InChI":"InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3","InChIKey":"ALBKMJDFBZVHAK-UHFFFAOYSA-N","Average Mass":390.439,"Monoisotopic Mass":390.15796}
{"CAS":"112-30-1","Substance Name":"1-Decanol","IUPAC Name":"Decan-1-ol","Molecular Formula":"C10H22O","SMILES":"CCCCCCCCCCO","InChI":"InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3","InChIKey":"MWKFXSUHUHTGQN-UHFFFAOYSA-N","Average Mass":158.285,"Monoisotopic Mass":158.16707}
{"CAS":"443913-73-3","Substance Name":"Vandetanib","IUPAC Name":"N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine","Molecular Formula":"C22H24BrFN4O2","SMILES":"COC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCC1CCN(C)CC1","InChI":"InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)","InChIKey":"UHTHHESEBZOYNR-UHFFFAOYSA-N","Average Mass":475.362,"Monoisotopic Mass":474.10667}
{"CAS":"54986-75-3","Substance Name":"Botrydial","IUPAC Name":"(1S,3aR,4S,6R,7S,7aS)-1,7-Diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate","Molecular Formula":"C17H26O5","SMILES":"[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O","InChI":"InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1","InChIKey":"SJFIYVCSGNWVPJ-GKKOWQTJSA-N","Average Mass":310.39,"Monoisotopic Mass":310.17802}
{"CAS":"1000690-85-6","Substance Name":"Tilapertin","Molecular Formula":"C20H21F3N2O2","SMILES":"OC(=O)CN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)25-11-9-24(10-12-25)14-18(26)27/h1-8,13,19H,9-12,14H2,(H,26,27)/t19-/m1/s1","InChIKey":"MDLQJNCGZVDZFV-LJQANCHMSA-N","Average Mass":378.395,"Monoisotopic Mass":378.15551}
{"CAS":"80-78-4","Substance Name":"Solanidine","IUPAC Name":"Solanid-5-en-3beta-ol","Molecular Formula":"C27H43NO","SMILES":"C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12","InChI":"InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1","InChIKey":"JVKYZPBMZPJNAJ-OQFNDJACSA-N","Average Mass":397.647,"Monoisotopic Mass":397.33447}
{"CAS":"5796-98-5","Substance Name":"Bis(trimethylsilyl)peroxide","IUPAC Name":"Peroxybis(trimethylsilane)","Molecular Formula":"C6H18O2Si2","SMILES":"C[Si](C)(C)OO[Si](C)(C)C","InChI":"InChI=1S/C6H18O2Si2/c1-9(2,3)7-8-10(4,5)6/h1-6H3","InChIKey":"XPEMYYBBHOILIJ-UHFFFAOYSA-N","Average Mass":178.378,"Monoisotopic Mass":178.08453}
{"CAS":"NOCAS_1336171","Substance Name":"L-Cysteinyl-D-glutaminyl-D-alloisoleucyl-L-tryptophyl-L-lysyl-L-glutaminyl-L-lysyl-DL-prolyl-DL-alpha-aspartyl-D-leucyl-D-cysteine (1->11)-disulfide","Molecular Formula":"C60H94N16O16S2","SMILES":"CC[C@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC1=O)C(O)=O","InChI":"InChI=1S/C60H94N16O16S2/c1-5-32(4)49-58(89)73-42(26-33-28-66-36-14-7-6-13-34(33)36)55(86)68-37(15-8-10-22-61)51(82)69-38(18-20-46(64)77)52(83)70-40(16-9-11-23-62)59(90)76-24-12-17-45(76)57(88)72-43(27-48(79)80)56(87)71-41(25-31(2)3)54(85)74-44(60(91)92)30-94-93-29-35(63)50(81)67-39(53(84)75-49)19-21-47(65)78/h6-7,13-14,28,31-32,35,37-45,49,66H,5,8-12,15-27,29-30,61-63H2,1-4H3,(H2,64,77)(H2,65,78)(H,67,81)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,72,88)(H,73,89)(H,74,85)(H,75,84)(H,79,80)(H,91,92)/t32-,35-,37-,38-,39+,40-,41+,42-,43?,44+,45?,49+/m0/s1","InChIKey":"FBAWIVCCEBIKFB-QOQTVHDZSA-N","Average Mass":1359.63,"Monoisotopic Mass":1358.64751}
{"CAS":"34393-27-6","Substance Name":"(2R)-4-Amino-4-oxo-2-({[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}amino)butanoic acid (non-preferred name)","IUPAC Name":"(2R)-4-Amino-4-oxo-2-({[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}amino)butanoic acid (non-preferred name)","Molecular Formula":"C10H18N2O8","SMILES":"NC(=O)C[C@@H](NCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(O)=O","InChI":"InChI=1S/C10H18N2O8/c11-6(14)1-4(9(17)18)12-3-10(19)8(16)7(15)5(13)2-20-10/h4-5,7-8,12-13,15-16,19H,1-3H2,(H2,11,14)(H,17,18)/t4-,5-,7-,8+,10?/m1/s1","InChIKey":"AOBQWGHMIKNEHI-CWOUCCJVSA-N","Average Mass":294.26,"Monoisotopic Mass":294.10632}
{"CAS":"123-76-2","Substance Name":"4-Oxopentanoic acid","IUPAC Name":"4-Oxopentanoic acid","Molecular Formula":"C5H8O3","SMILES":"CC(=O)CCC(O)=O","InChI":"InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)","InChIKey":"JOOXCMJARBKPKM-UHFFFAOYSA-N","Average Mass":116.116,"Monoisotopic Mass":116.04734}
{"CAS":"555-31-7","Substance Name":"2-Propanol, aluminum salt","IUPAC Name":"Aluminium tripropan-2-olate","Molecular Formula":"C9H21AlO3","SMILES":"[Al+3].CC(C)[O-].CC(C)[O-].CC(C)[O-]","InChI":"InChI=1S/3C3H7O.Al/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"SMZOGRDCAXLAAR-UHFFFAOYSA-N","Average Mass":204.246,"Monoisotopic Mass":204.13061}
{"CAS":"289-87-2","Substance Name":"1,2-Dioxine","IUPAC Name":"1,2-Dioxine","Molecular Formula":"C4H4O2","SMILES":"O1OC=CC=C1","InChI":"InChI=1S/C4H4O2/c1-2-4-6-5-3-1/h1-4H","InChIKey":"VCZQYTJRWNRPHF-UHFFFAOYSA-N","Average Mass":84.074,"Monoisotopic Mass":84.02113}
{"CAS":"107793-72-6","Substance Name":"Ioxilan","IUPAC Name":"5-[Acetyl(2,3-dihydroxypropyl)amino]-N~1~-(2,3-dihydroxypropyl)-N~3~-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide","Molecular Formula":"C18H24I3N3O8","SMILES":"CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCCO)=C(I)C(C(=O)NCC(O)CO)=C1I","InChI":"InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)","InChIKey":"UUMLTINZBQPNGF-UHFFFAOYSA-N","Average Mass":791.116,"Monoisotopic Mass":790.86975}
{"CAS":"433265-65-7","Substance Name":"3-((1R,2R)-2-((dimethylamino)methyl)cyclohexyl)phenol","IUPAC Name":"3-{(1R,2R)-2-[(Dimethylamino)methyl]cyclohexyl}phenol","Molecular Formula":"C15H23NO","SMILES":"[H][C@@]1(CN(C)C)CCCC[C@@]1([H])C1=CC=CC(O)=C1","InChI":"InChI=1S/C15H23NO/c1-16(2)11-13-6-3-4-9-15(13)12-7-5-8-14(17)10-12/h5,7-8,10,13,15,17H,3-4,6,9,11H2,1-2H3/t13-,15-/m0/s1","InChIKey":"JIRYWFYYBBRJAN-ZFWWWQNUSA-N","Average Mass":233.355,"Monoisotopic Mass":233.17796}
{"CAS":"459856-18-9","Substance Name":"Pexacerfont","IUPAC Name":"N-[(2R)-Butan-2-yl]-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine","Molecular Formula":"C18H24N6O","SMILES":"CC[C@@H](C)NC1=NC(C)=NC2=C(C(C)=NN12)C1=C(C)N=C(OC)C=C1","InChI":"InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1","InChIKey":"LBWQSAZEYIZZCE-SNVBAGLBSA-N","Average Mass":340.431,"Monoisotopic Mass":340.20116}
{"CAS":"16536-30-4","Substance Name":"Bis(2,4-dinitrophenyl) oxalate","IUPAC Name":"Bis(2,4-dinitrophenyl) ethanedioate","Molecular Formula":"C14H6N4O12","SMILES":"[O-][N+](=O)C1=CC(=C(OC(=O)C(=O)OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O","InChI":"InChI=1S/C14H6N4O12/c19-13(29-11-3-1-7(15(21)22)5-9(11)17(25)26)14(20)30-12-4-2-8(16(23)24)6-10(12)18(27)28/h1-6H","InChIKey":"CBZOGAWUNMFXFQ-UHFFFAOYSA-N","Average Mass":422.218,"Monoisotopic Mass":421.99822}
{"CAS":"1314-12-1","Substance Name":"Dithallium oxide","IUPAC Name":"Thallium(1+) lambda~1~-thallanolate","Molecular Formula":"H4OTl2","SMILES":"[Tl]O[Tl]","InChI":"InChI=1S/O.2Tl","InChIKey":"KFAIYPBIFILLEZ-UHFFFAOYSA-N","Average Mass":428.79,"Monoisotopic Mass":429.97507}
{"CAS":"62893-19-0","Substance Name":"Cefoperazone","IUPAC Name":"(6R,7R)-7-{[(2R)-2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyl\nic acid","Molecular Formula":"C25H27N9O8S2","SMILES":"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C2=CC=C(O)C=C2)C(=O)C1=O","InChI":"InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1","InChIKey":"GCFBRXLSHGKWDP-XCGNWRKASA-N","Average Mass":645.67,"Monoisotopic Mass":645.1424}
{"CAS":"29307-61-7","Substance Name":"Streptolidine","IUPAC Name":"(4S,5S)-2-Amino-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid","Molecular Formula":"C6H12N4O3","SMILES":"[H][C@@]1(NC(N)=N[C@@H]1C(O)=O)[C@H](O)CN","InChI":"InChI=1/C6H12N4O3/c7-1-2(11)3-4(5(12)13)10-6(8)9-3/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/t2-,3-,4+/s2","InChIKey":"BQSPOPBPQURHDF-YREPKBLCNA-N","Average Mass":188.187,"Monoisotopic Mass":188.09094}
{"CAS":"NOCAS_1046329","Substance Name":"Sanguinone"}
{"CAS":"513-29-1","Substance Name":"Triglycine sulfate","IUPAC Name":"Glycine--sulfuric acid (3/1)","Molecular Formula":"C6H17N3O10S","SMILES":"NCC(O)=O.NCC(O)=O.NCC(O)=O.OS(O)(=O)=O","InChI":"InChI=1S/3C2H5NO2.H2O4S/c3*3-1-2(4)5;1-5(2,3)4/h3*1,3H2,(H,4,5);(H2,1,2,3,4)","InChIKey":"GZXOHHPYODFEGO-UHFFFAOYSA-N","Average Mass":323.27,"Monoisotopic Mass":323.06347}
{"CAS":"317819-68-4","Substance Name":"(3S,4aR,6R,8aR)-6-(2-(1H-Tetrazol-5-yl)ethyl)decahydroisoquinoline-3-carboxylic acid monohydrate","IUPAC Name":"(3S,4aR,6R,8aR)-6-[2-(1H-Tetrazol-5-yl)ethyl]decahydroisoquinoline-3-carboxylic acid--water (1/1)","Molecular Formula":"C13H23N5O3","SMILES":"O.[H][C@@]12CC[C@H](CCC3=NN=NN3)C[C@]1([H])C[C@H](NC2)C(O)=O","InChI":"InChI=1S/C13H21N5O2.H2O/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12;/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18);1H2/t8-,9+,10-,11+;/m1./s1","InChIKey":"LNDYQNTTYXLTNH-RTBBDAMFSA-N","Average Mass":297.359,"Monoisotopic Mass":297.18009}
{"CAS":"26299-14-9","Substance Name":"Pyridinium chlorochromate","IUPAC Name":"Pyridin-1-ium chlorido(trioxido)chromate(1-)","Molecular Formula":"C5H6ClCrNO3","SMILES":"[O-][Cr](Cl)(=O)=O.C1=CC=[NH+]C=C1","InChI":"InChI=1S/C5H5N.ClH.Cr.3O/c1-2-4-6-5-3-1;;;;;/h1-5H;1H;;;;/q;;+1;;;-1","InChIKey":"LEHBURLTIWGHEM-UHFFFAOYSA-N","Average Mass":215.55,"Monoisotopic Mass":214.94413}
{"CAS":"NOCAS_1030507","Substance Name":"Catechin-7-O-glucoside","Molecular Formula":"C21H24O11","SMILES":"OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@H](O)[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2/t14-,16+,17+,18-,19+,20+,21+/s2","InChIKey":"VLFIBROLAXKPQK-FJWOTQRQNA-N","Average Mass":452.412,"Monoisotopic Mass":452.13186}
{"CAS":"334476-46-9","Substance Name":"Vestipitant","IUPAC Name":"(2S)-N-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide","Molecular Formula":"C23H24F7N3O","SMILES":"C[C@@H](N(C)C(=O)N1CCNC[C@@H]1C1=C(C)C=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1","InChIKey":"SBBYBXSFWOLDDG-JLTOFOAXSA-N","Average Mass":491.454,"Monoisotopic Mass":491.18076}
{"CAS":"16690-92-9","Substance Name":"Disodium glutamate","IUPAC Name":"Disodium (2S)-2-aminopentanedioate","Molecular Formula":"C5H7NNa2O4","SMILES":"[Na+].[Na+].N[C@@H](CCC([O-])=O)C([O-])=O","InChI":"InChI=1S/C5H9NO4.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;/q;2*+1/p-2/t3-;;/m0../s1","InChIKey":"PXEDJBXQKAGXNJ-QTNFYWBSSA-L","Average Mass":191.094,"Monoisotopic Mass":191.01705}
{"CAS":"1305-79-9","Substance Name":"Calcium peroxide","IUPAC Name":"[Hydrogen peroxido(2-)-kappa~2~O,O']calcium","Molecular Formula":"CaO2","SMILES":"O1O[Ca]1","InChI":"InChI=1S/Ca.O2/c;1-2/q+2;-2","InChIKey":"LHJQIRIGXXHNLA-UHFFFAOYSA-N","Average Mass":72.076,"Monoisotopic Mass":71.95242}
{"CAS":"126060-09-1","Substance Name":"Blazein","Molecular Formula":"C29H48O3","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=C[C@@H](OC)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C","InChI":"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1","InChIKey":"GQVCGTRDXSDAHC-KNXFMRPFSA-N","Average Mass":444.7,"Monoisotopic Mass":444.36034}
{"CAS":"14866-33-2","Substance Name":"Tetra-N-octylammonium bromide","IUPAC Name":"N,N,N-Trioctyloctan-1-aminium bromide","Molecular Formula":"C32H68BrN","SMILES":"[Br-].CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC","InChI":"InChI=1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1","InChIKey":"QBVXKDJEZKEASM-UHFFFAOYSA-M","Average Mass":546.807,"Monoisotopic Mass":545.45351}
{"CAS":"488-38-0","Substance Name":"D-glycero-D-manno-Heptitol"}
{"CAS":"147336-22-9","Substance Name":"Green fluorescent protein"}
{"CAS":"25043-12-3","Substance Name":"Phosphinino[2,1,6-de]phosphinolizine","IUPAC Name":"Phosphinino[2,1,6-de]phosphinolizine","Molecular Formula":"C12H9P","SMILES":"C1=CC2=CC=CC3=CC=CC(=C1)P23","InChI":"InChI=1S/C12H9P/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-9H","InChIKey":"WUQJAIJKIZBETK-UHFFFAOYSA-N","Average Mass":184.178,"Monoisotopic Mass":184.04419}
{"CAS":"18839-90-2","Substance Name":"4-[(3E)-4-(4-Methoxyphenyl)hex-3-en-3-yl]phenol","IUPAC Name":"4-[(3E)-4-(4-Methoxyphenyl)hex-3-en-3-yl]phenol","Molecular Formula":"C19H22O2","SMILES":"CC\\C(=C(\\CC)C1=CC=C(OC)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3/b19-18+","InChIKey":"CKMDPZMWUZDKAI-VHEBQXMUSA-N","Average Mass":282.383,"Monoisotopic Mass":282.16198}
{"CAS":"75847-73-3","Substance Name":"Enalapril","IUPAC Name":"N-[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline","Molecular Formula":"C20H28N2O5","SMILES":"CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O","InChI":"InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1","InChIKey":"GBXSMTUPTTWBMN-XIRDDKMYSA-N","Average Mass":376.453,"Monoisotopic Mass":376.19982}
{"CAS":"3115-05-7","Substance Name":"N-(3-Amino-2,4,6-triiodobenzoyl)-N-phenyl-beta-alanine","IUPAC Name":"N-(3-Amino-2,4,6-triiodobenzoyl)-N-phenyl-beta-alanine","Molecular Formula":"C16H13I3N2O3","SMILES":"NC1=C(I)C(C(=O)N(CCC(O)=O)C2=CC=CC=C2)=C(I)C=C1I","InChI":"InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)","InChIKey":"FJYJNLIEGUTPIJ-UHFFFAOYSA-N","Average Mass":662.004,"Monoisotopic Mass":661.80603}
{"CAS":"7183-69-9","Substance Name":"14-Hydroxydihydrocodeine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6alpha,14-diol","Molecular Formula":"C18H23NO4","SMILES":"COC1=C2O[C@H]3[C@@H](O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C","InChI":"InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1","InChIKey":"LHTAJTFGGUDLRH-QMVVXIJUSA-N","Average Mass":317.385,"Monoisotopic Mass":317.16271}
{"CAS":"27081-10-3","Substance Name":"Cycloheptatrienylium tetrafluoroborate(1-) (1:1)","Molecular Formula":"C7H7BF4","SMILES":"F[B-](F)(F)F.c1ccc[cH+]cc1","InChI":"InChI=1S/C7H7.BF4/c1-2-4-6-7-5-3-1;2-1(3,4)5/h1-7H;/q+1;-1","InChIKey":"SQVQHTIKOZVGLR-UHFFFAOYSA-N","Average Mass":177.94,"Monoisotopic Mass":178.05769}
{"CAS":"10031-26-2","Substance Name":"Iron(III) bromide","IUPAC Name":"Iron(3+) tribromide","Molecular Formula":"Br3Fe","SMILES":"[Fe+3].[Br-].[Br-].[Br-]","InChI":"InChI=1S/3BrH.Fe/h3*1H;/q;;;+3/p-3","InChIKey":"FEONEKOZSGPOFN-UHFFFAOYSA-K","Average Mass":295.557,"Monoisotopic Mass":292.68995}
{"CAS":"2923-18-4","Substance Name":"Sodium trifluoroacetate","IUPAC Name":"Sodium trifluoroacetate","Molecular Formula":"C2F3NaO2","SMILES":"[Na+].[O-]C(=O)C(F)(F)F","InChI":"InChI=1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1","InChIKey":"UYCAUPASBSROMS-UHFFFAOYSA-M","Average Mass":136.005,"Monoisotopic Mass":135.97481}
{"CAS":"371-86-8","Substance Name":"Mipafox","IUPAC Name":"N,N'-Dipropan-2-ylphosphorodiamidic fluoride","Molecular Formula":"C6H16FN2OP","SMILES":"CC(C)NP(F)(=O)NC(C)C","InChI":"InChI=1S/C6H16FN2OP/c1-5(2)8-11(7,10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)","InChIKey":"UOSHUBFBCPGQAY-UHFFFAOYSA-N","Average Mass":182.179,"Monoisotopic Mass":182.09843}
{"CAS":"99-93-4","Substance Name":"4-Hydroxyacetophenone","IUPAC Name":"1-(4-Hydroxyphenyl)ethan-1-one","Molecular Formula":"C8H8O2","SMILES":"CC(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3","InChIKey":"TXFPEBPIARQUIG-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"629-41-4","Substance Name":"1,8-Octanediol","IUPAC Name":"Octane-1,8-diol","Molecular Formula":"C8H18O2","SMILES":"OCCCCCCCCO","InChI":"InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2","InChIKey":"OEIJHBUUFURJLI-UHFFFAOYSA-N","Average Mass":146.23,"Monoisotopic Mass":146.13068}
{"CAS":"13825-76-8","Substance Name":"Holmium bromide (HoBr3)","IUPAC Name":"Holmium tribromide","Molecular Formula":"Br3Ho","SMILES":"Br[Ho](Br)Br","InChI":"InChI=1S/3BrH.Ho/h3*1H;/q;;;+3/p-3","InChIKey":"MZNSYJWLQLXLHE-UHFFFAOYSA-K","Average Mass":404.642,"Monoisotopic Mass":401.68534}
{"CAS":"928822-98-4","Substance Name":"N,N-Diallyl-5-methoxytryptamine","IUPAC Name":"N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-(prop-2-en-1-yl)prop-2-en-1-amine","Molecular Formula":"C17H22N2O","SMILES":"COC1=CC2=C(NC=C2CCN(CC=C)CC=C)C=C1","InChI":"InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3","InChIKey":"HGRHWEAUHXYNNP-UHFFFAOYSA-N","Average Mass":270.376,"Monoisotopic Mass":270.17321}
{"CAS":"488-02-8","Substance Name":"Thesinine","Molecular Formula":"C17H21NO3","SMILES":"OC1=CC=C(\\C=C\\C(=O)OC[C@@H]2CCN3CCC[C@H]23)C=C1","InChI":"InChI=1/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/s2","InChIKey":"FQVNMXZPGWLUFZ-OJAMQDPHNA-N","Average Mass":287.359,"Monoisotopic Mass":287.15214}
{"CAS":"2057463-74-6","Substance Name":"Ossamycin","Molecular Formula":"C49H85NO14","SMILES":"[H][C@@]12CC(C)(C)O[C@@]1(O)C[C@]1([H])O[C@]3(CCC[C@H](C[C@H](O)CC)O3)C[C@]([H])(OC(=O)\\C=C\\[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]3CC[C@@H]([C@H](C)O3)N(C)C)[C@@H](O)[C@](C)(O)CCCCC\\C=C\\2)[C@@H]1C","InChI":"InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15+,25-22+/t30-,31+,32-,33+,34+,35+,36-,37-,38-,40-,41+,42-,43-,44+,46+,47+,48+,49-/m0/s1","InChIKey":"XGECDDPXIKFBTE-AUFVQPSPSA-N","Average Mass":912.212,"Monoisotopic Mass":911.59701}
{"CAS":"30432-08-7","Substance Name":"11-Hydroxycannabinol","IUPAC Name":"9-(Hydroxymethyl)-6,6-dimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C21H26O3","SMILES":"CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2C=C(CO)C=C3)=C1","InChI":"InChI=1S/C21H26O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8-12,22-23H,4-7,13H2,1-3H3","InChIKey":"YDKZOUNVEIGJPO-UHFFFAOYSA-N","Average Mass":326.436,"Monoisotopic Mass":326.1882}
{"CAS":"62265-68-3","Substance Name":"Quinfamide","IUPAC Name":"1-(Dichloroacetyl)-1,2,3,4-tetrahydroquinolin-6-yl furan-2-carboxylate","Molecular Formula":"C16H13Cl2NO4","SMILES":"ClC(Cl)C(=O)N1CCCC2=C1C=CC(OC(=O)C1=CC=CO1)=C2","InChI":"InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2","InChIKey":"SBJGFIXQRZOVTO-UHFFFAOYSA-N","Average Mass":354.18,"Monoisotopic Mass":353.02216}
{"CAS":"193153-04-7","Substance Name":"Otamixaban","IUPAC Name":"Methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[4-(1-oxo-1lambda~5~-pyridin-4-yl)benzamido]butanoate","Molecular Formula":"C25H26N4O4","SMILES":"COC(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)[C@@H](C)NC(=O)C1=CC=C(C=C1)C1=CC=[N+]([O-])C=C1","InChI":"InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1","InChIKey":"PFGVNLZDWRZPJW-OPAMFIHVSA-N","Average Mass":446.507,"Monoisotopic Mass":446.1954}
{"CAS":"130306-02-4","Substance Name":"Tezacitabine","IUPAC Name":"2'-Deoxy-2'-(fluoromethylidene)cytidine","Molecular Formula":"C10H12FN3O4","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)\\C1=C/F","InChI":"InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1","InChIKey":"GFFXZLZWLOBBLO-ASKVSEFXSA-N","Average Mass":257.221,"Monoisotopic Mass":257.08118}
{"CAS":"12025-19-3","Substance Name":"Germanate, sodium"}
{"CAS":"480-18-2","Substance Name":"(+)-Taxifolin","IUPAC Name":"(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O7","SMILES":"O[C@@H]1[C@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1","InChIKey":"CXQWRCVTCMQVQX-LSDHHAIUSA-N","Average Mass":304.254,"Monoisotopic Mass":304.0583}
{"CAS":"7446-34-6","Substance Name":"Selenium sulfide (SeS)","Molecular Formula":"SSe","SMILES":"S=[Se]","InChI":"InChI=1S/SSe/c1-2","InChIKey":"VIDTVPHHDGRGAF-UHFFFAOYSA-N","Average Mass":111.03,"Monoisotopic Mass":111.88859}
{"CAS":"487-03-6","Substance Name":"HARMOL","IUPAC Name":"1-Methyl-9H-pyrido[3,4-b]indol-7-ol","Molecular Formula":"C12H10N2O","SMILES":"CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1","InChI":"InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3","InChIKey":"SATMZMMKDDTOSQ-UHFFFAOYSA-N","Average Mass":198.225,"Monoisotopic Mass":198.07931}
{"CAS":"15587-72-1","Substance Name":"Rubidium sulfate","IUPAC Name":"Rubidium hydrogen sulfate","Molecular Formula":"HO4RbS","SMILES":"[Rb+].OS([O-])(=O)=O","InChI":"InChI=1S/H2O4S.Rb/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+1/p-1","InChIKey":"SCWZRXZHBXDDBE-UHFFFAOYSA-M","Average Mass":182.53,"Monoisotopic Mass":181.87134}
{"CAS":"7699-43-6","Substance Name":"Zirconium oxychloride","IUPAC Name":"Dichlorido(oxido)zirconium","Molecular Formula":"Cl2OZr","SMILES":"Cl[Zr](Cl)=O","InChI":"InChI=1S/2ClH.O.Zr/h2*1H;;/q;;;+2/p-2","InChIKey":"IPCAPQRVQMIMAN-UHFFFAOYSA-L","Average Mass":178.12,"Monoisotopic Mass":175.83732}
{"CAS":"102-07-8","Substance Name":"1,3-Diphenylurea","IUPAC Name":"N,N'-Diphenylurea","Molecular Formula":"C13H12N2O","SMILES":"O=C(NC1=CC=CC=C1)NC1=CC=CC=C1","InChI":"InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)","InChIKey":"GWEHVDNNLFDJLR-UHFFFAOYSA-N","Average Mass":212.252,"Monoisotopic Mass":212.09496}
{"CAS":"90082-44-3","Substance Name":"Peganum harmala, ext."}
{"CAS":"74698-37-6","Substance Name":"3,4-Methylenedioxy-N-isopropylamphetamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-(propan-2-yl)propan-2-amine","Molecular Formula":"C13H19NO2","SMILES":"CC(C)NC(C)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3","InChIKey":"XKEVWMVUIDDRMC-UHFFFAOYSA-N","Average Mass":221.3,"Monoisotopic Mass":221.14158}
{"CAS":"110283-79-9","Substance Name":"CI 966","IUPAC Name":"1-(2-{Bis[4-(trifluoromethyl)phenyl]methoxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid","Molecular Formula":"C23H21F6NO3","SMILES":"OC(=O)C1=CCCN(CCOC(C2=CC=C(C=C2)C(F)(F)F)C2=CC=C(C=C2)C(F)(F)F)C1","InChI":"InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)","InChIKey":"CMHQDSBIBSKHFP-UHFFFAOYSA-N","Average Mass":473.415,"Monoisotopic Mass":473.14256}
{"CAS":"1391485-19-0","Substance Name":"3-(4-Hydroxymethylbenzoyl)-1-pentylindole","IUPAC Name":"[4-(Hydroxymethyl)phenyl](1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C21H23NO2","SMILES":"CCCCCN1C=C(C(=O)C2=CC=C(CO)C=C2)C2=CC=CC=C12","InChI":"InChI=1S/C21H23NO2/c1-2-3-6-13-22-14-19(18-7-4-5-8-20(18)22)21(24)17-11-9-16(15-23)10-12-17/h4-5,7-12,14,23H,2-3,6,13,15H2,1H3","InChIKey":"KAXVGIUZJKXDPE-UHFFFAOYSA-N","Average Mass":321.42,"Monoisotopic Mass":321.17288}
{"CAS":"31752-99-5","Substance Name":"(-)-Corey lactone","IUPAC Name":"(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate","Molecular Formula":"C21H20O5","SMILES":"OC[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H20O5/c22-12-17-16-10-20(23)25-18(16)11-19(17)26-21(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-19,22H,10-12H2/t16-,17-,18+,19-/m1/s1","InChIKey":"SZJVIFMPKWMGSX-AKHDSKFASA-N","Average Mass":352.386,"Monoisotopic Mass":352.13107}
{"CAS":"177765-55-8","Substance Name":"Dictyophorine A","Molecular Formula":"C15H20O2","SMILES":"[H][C@]12O[C@]11C(C)=CC(=O)C[C@@]1(C)CC[C@@H]2C(C)=C","InChI":"InChI=1S/C15H20O2/c1-9(2)12-5-6-14(4)8-11(16)7-10(3)15(14)13(12)17-15/h7,12-13H,1,5-6,8H2,2-4H3/t12-,13-,14-,15-/m1/s1","InChIKey":"GIOCZBPNJOEKCR-KBUPBQIOSA-N","Average Mass":232.323,"Monoisotopic Mass":232.14633}
{"CAS":"56689-43-1","Substance Name":"Canbisol","IUPAC Name":"6,6-Dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-1,9-diol","Molecular Formula":"C24H38O3","SMILES":"CCCCCCC(C)(C)C1=CC(O)=C2C3CC(O)CCC3C(C)(C)OC2=C1","InChI":"InChI=1/C24H38O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,17-19,25-26H,6-12,15H2,1-5H3","InChIKey":"UEKGZFCGRQYMRM-UHFFFAOYSA-N","Average Mass":374.565,"Monoisotopic Mass":374.2821}
{"CAS":"13818-89-8","Substance Name":"Digermane","Molecular Formula":"Ge2H6","SMILES":"[H][Ge]([H])([H])[Ge]([H])([H])[H]","InChI":"InChI=1S/Ge2H6/c1-2/h1-2H3","InChIKey":"MOFQWXUCFOZALF-UHFFFAOYSA-N","Average Mass":151.308,"Monoisotopic Mass":153.88931}
{"CAS":"532-40-1","Substance Name":"Thiamine monophosphate","IUPAC Name":"3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride","Molecular Formula":"C12H18ClN4O4PS","SMILES":"[Cl-].CC1=C(CCOP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N","InChI":"InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H","InChIKey":"GUGWNSHJDUEHNJ-UHFFFAOYSA-N","Average Mass":380.78,"Monoisotopic Mass":380.04749}
{"CAS":"1852-14-8","Substance Name":"Ethylene diurea","IUPAC Name":"N,N'-Ethane-1,2-diyldiurea","Molecular Formula":"C4H10N4O2","SMILES":"NC(=O)NCCNC(N)=O","InChI":"InChI=1S/C4H10N4O2/c5-3(9)7-1-2-8-4(6)10/h1-2H2,(H3,5,7,9)(H3,6,8,10)","InChIKey":"ZUTJDJAXWKOOOI-UHFFFAOYSA-N","Average Mass":146.15,"Monoisotopic Mass":146.08038}
{"CAS":"13147-09-6","Substance Name":"Desmethylprodine","IUPAC Name":"1-Methyl-4-phenylpiperidin-4-yl propanoate","Molecular Formula":"C15H21NO2","SMILES":"CCC(=O)OC1(CCN(C)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3","InChIKey":"BCQMRZRAWHNSBF-UHFFFAOYSA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"13709-55-2","Substance Name":"Palladium fluoride (PdF4)","Molecular Formula":"F4Pd","SMILES":"[F-].[F-].[F-].[F-].[Pd+4]","InChI":"InChI=1S/4FH.Pd/h4*1H;/q;;;;+4/p-4","InChIKey":"FMHOOXBIBGYFRS-UHFFFAOYSA-J","Average Mass":182.41,"Monoisotopic Mass":181.89709}
{"CAS":"121181-53-1","Substance Name":"Filgrastim"}
{"CAS":"480449-70-5","Substance Name":"Edoxaban","IUPAC Name":"N~1~-(5-Chloropyridin-2-yl)-N~2~-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide","Molecular Formula":"C24H30ClN7O4S","SMILES":"CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1","InChI":"InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1","InChIKey":"HGVDHZBSSITLCT-JLJPHGGASA-N","Average Mass":548.06,"Monoisotopic Mass":547.17685}
{"CAS":"856414-56-7","Substance Name":"Sargachromanol G","Molecular Formula":"C27H38O4","SMILES":"CC(C)=C[C@@H](O)C(=O)C(\\C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1","InChI":"InChI=1S/C27H38O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h10-11,15-17,24,28-29H,7-9,12-14H2,1-6H3/b19-10+,20-11+/t24-,27-/m1/s1","InChIKey":"CBIUHPWNXBUXBG-AZIDNILZSA-N","Average Mass":426.597,"Monoisotopic Mass":426.27701}
{"CAS":"66548-69-4","Substance Name":"3-Methyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine","IUPAC Name":"3-Methyl-6-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazine","Molecular Formula":"C13H9F3N4","SMILES":"CC1=NN=C2C=CC(=NN12)C1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3","InChIKey":"GUOQUXNJZHGPQF-UHFFFAOYSA-N","Average Mass":278.238,"Monoisotopic Mass":278.07793}
{"CAS":"5579-92-0","Substance Name":"1-(2,3-Dihydroxypropyl)-3,5-diiodo-4(1H)-pyridone","IUPAC Name":"1-(2,3-Dihydroxypropyl)-3,5-diiodopyridin-4(1H)-one","Molecular Formula":"C8H9I2NO3","SMILES":"OCC(O)CN1C=C(I)C(=O)C(I)=C1","InChI":"InChI=1/C8H9I2NO3/c9-6-2-11(1-5(13)4-12)3-7(10)8(6)14/h2-3,5,12-13H,1,4H2","InChIKey":"TZADDXVKYWMEHX-UHFFFAOYSA-N","Average Mass":420.973,"Monoisotopic Mass":420.86718}
{"CAS":"49715-78-8","Substance Name":"2,3,5,6-Piperazinetetrone","IUPAC Name":"Piperazine-2,3,5,6-tetrone","Molecular Formula":"C4H2N2O4","SMILES":"O=C1NC(=O)C(=O)NC1=O","InChI":"InChI=1S/C4H2N2O4/c7-1-2(8)6-4(10)3(9)5-1/h(H,5,7,9)(H,6,8,10)","InChIKey":"IXRCBQCSNZKFHS-UHFFFAOYSA-N","Average Mass":142.07,"Monoisotopic Mass":142.00146}
{"CAS":"983-30-2","Substance Name":"Estradiol-17beta-benzoate","IUPAC Name":"3-Hydroxyestra-1,3,5(10)-trien-17beta-yl benzoate","Molecular Formula":"C25H28O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)C3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1","InChIKey":"AAGOOGMSOHOVSE-BZDYCCQFSA-N","Average Mass":376.496,"Monoisotopic Mass":376.20385}
{"CAS":"75-63-8","Substance Name":"Bromotrifluoromethane","IUPAC Name":"Bromo(trifluoro)methane","Molecular Formula":"CBrF3","SMILES":"FC(F)(F)Br","InChI":"InChI=1S/CBrF3/c2-1(3,4)5","InChIKey":"RJCQBQGAPKAMLL-UHFFFAOYSA-N","Average Mass":148.91,"Monoisotopic Mass":147.91355}
{"CAS":"52628-25-8","Substance Name":"Zinc ammonium chloride (x:x:x)"}
{"CAS":"624-24-8","Substance Name":"Methyl valerate","IUPAC Name":"Methyl pentanoate","Molecular Formula":"C6H12O2","SMILES":"CCCCC(=O)OC","InChI":"InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3","InChIKey":"HNBDRPTVWVGKBR-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"108-18-9","Substance Name":"Diisopropylamine","IUPAC Name":"N-(Propan-2-yl)propan-2-amine","Molecular Formula":"C6H15N","SMILES":"CC(C)NC(C)C","InChI":"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3","InChIKey":"UAOMVDZJSHZZME-UHFFFAOYSA-N","Average Mass":101.193,"Monoisotopic Mass":101.12045}
{"CAS":"12045-60-2","Substance Name":"Boron oxide (B2O)"}
{"CAS":"7439-89-6","Substance Name":"Iron","IUPAC Name":"Iron","Molecular Formula":"Fe","SMILES":"[Fe]","InChI":"InChI=1S/Fe","InChIKey":"XEEYBQQBJWHFJM-UHFFFAOYSA-N","Average Mass":55.845,"Monoisotopic Mass":55.93494}
{"CAS":"63783-53-9","Substance Name":"Chloromorphide","IUPAC Name":"6alpha-Chloro-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-3-ol","Molecular Formula":"C17H18ClNO2","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4Cl)=C35","InChI":"InChI=1S/C17H18ClNO2/c1-19-7-6-17-10-3-4-11(18)16(17)21-15-13(20)5-2-9(14(15)17)8-12(10)19/h2-5,10-12,16,20H,6-8H2,1H3/t10-,11-,12+,16-,17-/m0/s1","InChIKey":"URUOTSLJEBANHA-ZFDIKFDDSA-N","Average Mass":303.79,"Monoisotopic Mass":303.10261}
{"CAS":"2562-54-1","Substance Name":"4,8-Dimethyl-3-oxa-5-thia-8-thionia-4-phosphadecane 4-oxide methyl sulfate (1:1)","IUPAC Name":"4,8-Dimethyl-4-oxo-3-oxa-5-thia-8-thionia-4lambda~5~-phosphadecane methyl sulfate","Molecular Formula":"C9H23O6PS3","SMILES":"COS([O-])(=O)=O.CCOP(C)(=O)SCC[S+](C)CC","InChI":"InChI=1/C8H20O2PS2.CH4O4S/c1-5-10-11(3,9)12-7-8-13(4)6-2;1-5-6(2,3)4/h5-8H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1","InChIKey":"AUACWHVUVIIDOR-UHFFFAOYSA-M","Average Mass":354.43,"Monoisotopic Mass":354.03944}
{"CAS":"2511-95-7","Substance Name":"1,2-Dimethylcyclopropane","IUPAC Name":"1,2-Dimethylcyclopropane","Molecular Formula":"C5H10","SMILES":"CC1CC1C","InChI":"InChI=1/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3","InChIKey":"VKJLDXGFBJBTRQ-UHFFFAOYSA-N","Average Mass":70.135,"Monoisotopic Mass":70.07825}
{"CAS":"106656-86-4","Substance Name":"1-(1H-Inden-4-yloxy)-3-[(1-methylethyl)amino]-2-propanol","IUPAC Name":"1-[(1H-Inden-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C15H21NO2","SMILES":"CC(C)NCC(O)COC1=C2C=CCC2=CC=C1","InChI":"InChI=1/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3","InChIKey":"MPGBPFMOOXKQRX-UHFFFAOYSA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"99-96-7","Substance Name":"4-Hydroxybenzoic acid","IUPAC Name":"4-Hydroxybenzoic acid","Molecular Formula":"C7H6O3","SMILES":"OC(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","InChIKey":"FJKROLUGYXJWQN-UHFFFAOYSA-N","Average Mass":138.122,"Monoisotopic Mass":138.03169}
{"CAS":"NOCAS_1029565","Substance Name":"Hexahydroxydiphenic acid","Molecular Formula":"C14H10O10","SMILES":"OC(=O)C1=CC(O)=C(O)C(O)=C1C1=C(C=C(O)C(O)=C1O)C(O)=O","InChI":"InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)","InChIKey":"MFTSECOLKFLUSD-UHFFFAOYSA-N","Average Mass":338.224,"Monoisotopic Mass":338.0274}
{"CAS":"9004-58-4","Substance Name":"Ethyl hydroxyethyl cellulose"}
{"CAS":"302-17-0","Substance Name":"Chloral hydrate","IUPAC Name":"2,2,2-Trichloroethane-1,1-diol","Molecular Formula":"C2H3Cl3O2","SMILES":"OC(O)C(Cl)(Cl)Cl","InChI":"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H","InChIKey":"RNFNDJAIBTYOQL-UHFFFAOYSA-N","Average Mass":165.39,"Monoisotopic Mass":163.91986}
{"CAS":"58534-70-6","Substance Name":"2,4-Dinitrophenylmorphine","IUPAC Name":"3-(2,4-Dinitrophenoxy)-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol","Molecular Formula":"C23H21N3O7","SMILES":"[H][C@@]12OC3=C(OC4=C(C=C(C=C4)N(=O)=O)N(=O)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])O","InChI":"InChI=1S/C23H21N3O7/c1-24-9-8-23-14-4-5-17(27)22(23)33-21-19(6-2-12(20(21)23)10-15(14)24)32-18-7-3-13(25(28)29)11-16(18)26(30)31/h2-7,11,14-15,17,22,27H,8-10H2,1H3/t14-,15+,17-,22-,23-/m0/s1","InChIKey":"LRGWIFMZKBJNGI-KARMISDFSA-N","Average Mass":451.435,"Monoisotopic Mass":451.13795}
{"CAS":"119141-88-7","Substance Name":"Esomeprazole","IUPAC Name":"6-Methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-benzimidazole","Molecular Formula":"C17H19N3O3S","SMILES":"COC1=CC2=C(C=C1)N=C(N2)[S@@](=O)CC1=NC=C(C)C(OC)=C1C","InChI":"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1","InChIKey":"SUBDBMMJDZJVOS-DEOSSOPVSA-N","Average Mass":345.42,"Monoisotopic Mass":345.11471}
{"CAS":"71-36-3","Substance Name":"1-Butanol","IUPAC Name":"Butan-1-ol","Molecular Formula":"C4H10O","SMILES":"CCCCO","InChI":"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChIKey":"LRHPLDYGYMQRHN-UHFFFAOYSA-N","Average Mass":74.123,"Monoisotopic Mass":74.07317}
{"CAS":"53716-46-4","Substance Name":"Anilopam","IUPAC Name":"4-[2-(8-Methoxy-2-methyl-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)ethyl]aniline","Molecular Formula":"C20H26N2O","SMILES":"COC1=CC2=C(CCN(CCC3=CC=C(N)C=C3)C(C)C2)C=C1","InChI":"InChI=1/C20H26N2O/c1-15-13-18-14-20(23-2)8-5-17(18)10-12-22(15)11-9-16-3-6-19(21)7-4-16/h3-8,14-15H,9-13,21H2,1-2H3","InChIKey":"GNCHTURXQMPGMG-UHFFFAOYSA-N","Average Mass":310.441,"Monoisotopic Mass":310.20451}
{"CAS":"22831-39-6","Substance Name":"Magnesium silicide (Mg2Si)","Molecular Formula":"Mg2Si","SMILES":"[Mg]=[Si]=[Mg]","InChI":"InChI=1S/2Mg.Si","InChIKey":"YTHCQFKNFVSQBC-UHFFFAOYSA-N","Average Mass":76.695,"Monoisotopic Mass":75.94701}
{"CAS":"923-32-0","Substance Name":"Cystine","IUPAC Name":"Cystine","Molecular Formula":"C6H12N2O4S2","SMILES":"NC(CSSCC(N)C(O)=O)C(O)=O","InChI":"InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)","InChIKey":"LEVWYRKDKASIDU-UHFFFAOYSA-N","Average Mass":240.29,"Monoisotopic Mass":240.02385}
{"CAS":"72324-18-6","Substance Name":"Stepronin","IUPAC Name":"N-{2-[(Thiophene-2-carbonyl)sulfanyl]propanoyl}glycine","Molecular Formula":"C10H11NO4S2","SMILES":"CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O","InChI":"InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)","InChIKey":"JNYSEDHQJCOWQU-UHFFFAOYSA-N","Average Mass":273.32,"Monoisotopic Mass":273.01295}
{"CAS":"NOCAS_1337649","Substance Name":"Methylenedioxyphencyclidine","Molecular Formula":"C18H25NO2","SMILES":"C1OC2=C(O1)C=C(C=C2)C1(CCCCC1)N1CCCCC1","InChI":"InChI=1S/C18H25NO2/c1-3-9-18(10-4-1,19-11-5-2-6-12-19)15-7-8-16-17(13-15)21-14-20-16/h7-8,13H,1-6,9-12,14H2","InChIKey":"ANUGFLCSICVCSB-UHFFFAOYSA-N","Average Mass":287.403,"Monoisotopic Mass":287.18853}
{"CAS":"83829-76-9","Substance Name":"(+/-)-Bremazocine","IUPAC Name":"6-Ethyl-3-[(1-hydroxycyclopropyl)methyl]-11,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C20H29NO2","SMILES":"CCC12CCN(CC3(O)CC3)C(CC3=CC=C(O)C=C13)C2(C)C","InChI":"InChI=1/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3","InChIKey":"ZDXGFIXMPOUDFF-UHFFFAOYSA-N","Average Mass":315.457,"Monoisotopic Mass":315.21983}
{"CAS":"68-05-3","Substance Name":"Ethanaminium, N,N,N-triethyl-, iodide (1:1)","IUPAC Name":"N,N,N-Triethylethanaminium iodide","Molecular Formula":"C8H20IN","SMILES":"[I-].CC[N+](CC)(CC)CC","InChI":"InChI=1S/C8H20N.HI/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1","InChIKey":"UQFSVBXCNGCBBW-UHFFFAOYSA-M","Average Mass":257.159,"Monoisotopic Mass":257.06404}
{"CAS":"136-84-5","Substance Name":"2-Imidazolidinone, 1,3-bis(hydroxymethyl)-","IUPAC Name":"1,3-Bis(hydroxymethyl)imidazolidin-2-one","Molecular Formula":"C5H10N2O3","SMILES":"OCN1CCN(CO)C1=O","InChI":"InChI=1S/C5H10N2O3/c8-3-6-1-2-7(4-9)5(6)10/h8-9H,1-4H2","InChIKey":"WVJOGYWFVNTSAU-UHFFFAOYSA-N","Average Mass":146.146,"Monoisotopic Mass":146.06914}
{"CAS":"2338-37-6","Substance Name":"Levopropoxyphene","IUPAC Name":"(2R,3S)-4-(Dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate","Molecular Formula":"C22H29NO2","SMILES":"CCC(=O)O[C@](CC1=CC=CC=C1)([C@@H](C)CN(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m0/s1","InChIKey":"XLMALTXPSGQGBX-PGRDOPGGSA-N","Average Mass":339.479,"Monoisotopic Mass":339.21983}
{"CAS":"106602-80-6","Substance Name":"Otto Fuel II and its Components"}
{"CAS":"3081-62-7","Substance Name":"N-Methyl-L-glutamine","IUPAC Name":"N-Methyl-L-glutamine","Molecular Formula":"C6H12N2O3","SMILES":"CNC(=O)CC[C@H](N)C(O)=O","InChI":"InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1","InChIKey":"ONXPDKGXOOORHB-BYPYZUCNSA-N","Average Mass":160.173,"Monoisotopic Mass":160.08479}
{"CAS":"54085-16-4","Substance Name":"Flerovium"}
{"CAS":"7439-88-5","Substance Name":"Iridium","IUPAC Name":"Iridium","Molecular Formula":"Ir","SMILES":"[Ir]","InChI":"InChI=1S/Ir","InChIKey":"GKOZUEZYRPOHIO-UHFFFAOYSA-N","Average Mass":192.217,"Monoisotopic Mass":192.96292}
{"CAS":"4462-95-7","Substance Name":"Truxillic acid","IUPAC Name":"2,4-Diphenylcyclobutane-1,3-dicarboxylic acid","Molecular Formula":"C18H16O4","SMILES":"OC(=O)C1C(C(C1C1=CC=CC=C1)C(O)=O)C1=CC=CC=C1","InChI":"InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)","InChIKey":"QWFRRFLKWRIKSZ-UHFFFAOYSA-N","Average Mass":296.322,"Monoisotopic Mass":296.10486}
{"CAS":"865363-93-5","Substance Name":"2′-Deoxy-4′-C-ethynyl-2-fluoroadenosine","Molecular Formula":"C12H12FN5O3","SMILES":"[H][C@@]1(C[C@H](O)[C@@](CO)(O1)C#C)N1C=NC2=C(N)N=C(F)N=C12","InChI":"InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1","InChIKey":"IKKXOSBHLYMWAE-QRPMWFLTSA-N","Average Mass":293.258,"Monoisotopic Mass":293.09242}
{"CAS":"10097-28-6","Substance Name":"Silylene, oxo-","IUPAC Name":"Oxidaniumylidynesilicate(1-)","Molecular Formula":"OSi","SMILES":"[O+]#[Si-]","InChI":"InChI=1S/OSi/c1-2","InChIKey":"LIVNPJMFVYWSIS-UHFFFAOYSA-N","Average Mass":44.084,"Monoisotopic Mass":43.97184}
{"CAS":"4598-67-8","Substance Name":"Pregnenolone succinate","IUPAC Name":"4-Oxo-4-[(20-oxopregn-5-en-3beta-yl)oxy]butanoic acid","Molecular Formula":"C25H36O5","SMILES":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O","InChI":"InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1","InChIKey":"OZZAYJQNMKMUSD-DMISRAGPSA-N","Average Mass":416.558,"Monoisotopic Mass":416.25627}
{"CAS":"4033-39-0","Substance Name":"L-Alanine, 3-amino-","IUPAC Name":"3-Amino-L-alanine","Molecular Formula":"C3H8N2O2","SMILES":"NC[C@H](N)C(O)=O","InChI":"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1","InChIKey":"PECYZEOJVXMISF-REOHCLBHSA-N","Average Mass":104.109,"Monoisotopic Mass":104.05858}
{"CAS":"59-32-5","Substance Name":"Chloropyramine [INN:BAN:DCF]","IUPAC Name":"N~1~-[(4-Chlorophenyl)methyl]-N~2~,N~2~-dimethyl-N~1~-(pyridin-2-yl)ethane-1,2-diamine","Molecular Formula":"C16H20ClN3","SMILES":"CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1","InChI":"InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","InChIKey":"ICKFFNBDFNZJSX-UHFFFAOYSA-N","Average Mass":289.81,"Monoisotopic Mass":289.13457}
{"CAS":"11002-13-4","Substance Name":"Angiotensinogen"}
{"CAS":"37134-80-8","Substance Name":"N-(2(S)-Nitrosohydroxylamino-3-methylbutyl)crotonamide","Molecular Formula":"C9H17N3O3","SMILES":"C\\C=C\\C(=O)NC[C@H](C(C)C)N(O)N=O","InChI":"InChI=1S/C9H17N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,15H,6H2,1-3H3,(H,10,13)/b5-4+/t8-/m1/s1","InChIKey":"FJUBKTNNXRFHFD-WTSVBCDHSA-N","Average Mass":215.253,"Monoisotopic Mass":215.12699}
{"CAS":"NOCAS_1028491","Substance Name":"8-[4-(4-Fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one","Molecular Formula":"C18H24FN3O2","SMILES":"CN1CNC(=O)C11CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1","InChI":"InChI=1S/C18H24FN3O2/c1-21-13-20-17(24)18(21)8-11-22(12-9-18)10-2-3-16(23)14-4-6-15(19)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,20,24)","InChIKey":"GRADLHIYNHRBCW-UHFFFAOYSA-N","Average Mass":333.407,"Monoisotopic Mass":333.18525}
{"CAS":"85320-67-8","Substance Name":"Ericolol","IUPAC Name":"3-{2-[3-(tert-Butylamino)-2-hydroxypropoxy]-4-chlorophenyl}cyclopent-2-en-1-one","Molecular Formula":"C18H24ClNO3","SMILES":"CC(C)(C)NCC(O)COC1=CC(Cl)=CC=C1C1=CC(=O)CC1","InChI":"InChI=1/C18H24ClNO3/c1-18(2,3)20-10-15(22)11-23-17-9-13(19)5-7-16(17)12-4-6-14(21)8-12/h5,7-9,15,20,22H,4,6,10-11H2,1-3H3","InChIKey":"QACGCDWSRFDWQO-UHFFFAOYSA-N","Average Mass":337.84,"Monoisotopic Mass":337.14447}
{"CAS":"30459-17-7","Substance Name":"1-(4-(Trifluoromethyl)phenyl)piperazine","IUPAC Name":"1-[4-(Trifluoromethyl)phenyl]piperazine","Molecular Formula":"C11H13F3N2","SMILES":"FC(F)(F)C1=CC=C(C=C1)N1CCNCC1","InChI":"InChI=1S/C11H13F3N2/c12-11(13,14)9-1-3-10(4-2-9)16-7-5-15-6-8-16/h1-4,15H,5-8H2","InChIKey":"IBQMAPSJLHRQPE-UHFFFAOYSA-N","Average Mass":230.234,"Monoisotopic Mass":230.10308}
{"CAS":"52665-69-7","Substance Name":"Calcimycin","IUPAC Name":"5-(Methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid","Molecular Formula":"C29H37N3O6","SMILES":"[H][C@@]1(O[C@@]2(CC[C@@H](C)[C@@H](CC3=NC4=C(O3)C=CC(NC)=C4C(O)=O)O2)[C@H](C)C[C@H]1C)[C@H](C)C(=O)C1=CC=CN1","InChI":"InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1","InChIKey":"HIYAVKIYRIFSCZ-CYEMHPAKSA-N","Average Mass":523.63,"Monoisotopic Mass":523.26824}
{"CAS":"147511-69-1","Substance Name":"Pitavastatin","IUPAC Name":"(3R,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid","Molecular Formula":"C25H24FNO4","SMILES":"O[C@H](C[C@H](O)\\C=C\\C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O","InChI":"InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1","InChIKey":"VGYFMXBACGZSIL-MCBHFWOFSA-N","Average Mass":421.468,"Monoisotopic Mass":421.16894}
{"CAS":"54-11-5","Substance Name":"(-)-Nicotine","IUPAC Name":"3-[(2S)-1-Methylpyrrolidin-2-yl]pyridine","Molecular Formula":"C10H14N2","SMILES":"CN1CCC[C@H]1C1=CN=CC=C1","InChI":"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","InChIKey":"SNICXCGAKADSCV-JTQLQIEISA-N","Average Mass":162.236,"Monoisotopic Mass":162.1157}
{"CAS":"79-24-3","Substance Name":"Nitroethane","IUPAC Name":"Nitroethane","Molecular Formula":"C2H5NO2","SMILES":"CC[N+]([O-])=O","InChI":"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3","InChIKey":"MCSAJNNLRCFZED-UHFFFAOYSA-N","Average Mass":75.067,"Monoisotopic Mass":75.03203}
{"CAS":"216665-38-2","Substance Name":"Acetothiolutamide","Molecular Formula":"C20H18F3N3O3S","SMILES":"CC(=O)NC1=CC=C(SC[C@](C)(O)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)C=C1","InChI":"InChI=1S/C20H18F3N3O3S/c1-12(27)25-14-5-7-16(8-6-14)30-11-19(2,29)18(28)26-15-4-3-13(10-24)17(9-15)20(21,22)23/h3-9,29H,11H2,1-2H3,(H,25,27)(H,26,28)/t19-/m0/s1","InChIKey":"FEDHYHIWSREKGN-IBGZPJMESA-N","Average Mass":437.44,"Monoisotopic Mass":437.1021}
{"CAS":"1405-69-2","Substance Name":"Avidins"}
{"CAS":"50-67-9","Substance Name":"Serotonin","IUPAC Name":"3-(2-Aminoethyl)-1H-indol-5-ol","Molecular Formula":"C10H12N2O","SMILES":"NCCC1=CNC2=CC=C(O)C=C12","InChI":"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2","InChIKey":"QZAYGJVTTNCVMB-UHFFFAOYSA-N","Average Mass":176.219,"Monoisotopic Mass":176.09496}
{"CAS":"113462-26-3","Substance Name":"Colforsin daropate","IUPAC Name":"(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(Acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-naphtho[2,1-b]pyran-6-yl N,N-dimethyl-beta-alaninate","Molecular Formula":"C27H43NO8","SMILES":"CN(C)CCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)O[C@](C)(CC(=O)[C@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12)C=C","InChI":"InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1","InChIKey":"RSOZZQTUMVBTMR-XGUNBQNXSA-N","Average Mass":509.64,"Monoisotopic Mass":509.29887}
{"CAS":"12004-36-3","Substance Name":"Aluminium(I) oxide"}
{"CAS":"51384-51-1","Substance Name":"Metoprolol","IUPAC Name":"1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C15H25NO3","SMILES":"COCCC1=CC=C(OCC(O)CNC(C)C)C=C1","InChI":"InChI=1/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3","InChIKey":"IUBSYMUCCVWXPE-UHFFFAOYSA-N","Average Mass":267.369,"Monoisotopic Mass":267.18344}
{"CAS":"76-68-6","Substance Name":"5-(Cyclopent-2-en-1-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","IUPAC Name":"5-(Cyclopent-2-en-1-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C12H14N2O3","SMILES":"C=CCC1(C2CCC=C2)C(=O)NC(=O)NC1=O","InChI":"InChI=1/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)","InChIKey":"XOVJAYNMQDTIJD-UHFFFAOYSA-N","Average Mass":234.255,"Monoisotopic Mass":234.10044}
{"CAS":"863513-91-1","Substance Name":"Cebranopadol","Molecular Formula":"C24H27FN2O","SMILES":"CN(C)[C@]1(CC[C@@]2(CC1)OCCC1=C2NC2=CC=C(F)C=C12)C1=CC=CC=C1","InChI":"InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3/t23-,24-","InChIKey":"CSMVOZKEWSOFER-RQNOJGIXSA-N","Average Mass":378.491,"Monoisotopic Mass":378.21074}
{"CAS":"4564-87-8","Substance Name":"Carbomycin A","IUPAC Name":"(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(3R,7R,8S,9S,10R,12R,14E)-7-(Acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-\nhydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate (non-preferred name)","Molecular Formula":"C42H67NO16","SMILES":"CO[C@H]1[C@@H](CC(=O)O[C@H](C)CC2OC2\\C=C\\C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O","InChI":"InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24-,25+,27+,29?,30?,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1","InChIKey":"FQVHOULQCKDUCY-JXCZFYCESA-N","Average Mass":841.989,"Monoisotopic Mass":841.44598}
{"CAS":"504-24-5","Substance Name":"4-Aminopyridine","IUPAC Name":"Pyridin-4-amine","Molecular Formula":"C5H6N2","SMILES":"NC1=CC=NC=C1","InChI":"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","InChIKey":"NUKYPUAOHBNCPY-UHFFFAOYSA-N","Average Mass":94.117,"Monoisotopic Mass":94.0531}
{"CAS":"NOCAS_1028793","Substance Name":"[(1R,2R)-2-(4-Fluorophenyl)cyclopropyl][(2S,3aS,7aS)-2-(1-pyrrolidinylcarbonyl)octahydro-1H-indol-1-yl]methanone","Molecular Formula":"C23H29FN2O2","SMILES":"[H][C@]1(C[C@@]1([H])C1=CC=C(F)C=C1)C(=O)N1[C@@]([H])(C[C@]2([H])CCCC[C@]12[H])C(=O)N1CCCC1","InChI":"InChI=1S/C23H29FN2O2/c24-17-9-7-15(8-10-17)18-14-19(18)22(27)26-20-6-2-1-5-16(20)13-21(26)23(28)25-11-3-4-12-25/h7-10,16,18-21H,1-6,11-14H2/t16-,18-,19+,20-,21-/m0/s1","InChIKey":"JNUXCIMICQKTPX-RQUKQETFSA-N","Average Mass":384.495,"Monoisotopic Mass":384.22131}
{"CAS":"54084-70-7","Substance Name":"Nihonium"}
{"CAS":"330942-05-7","Substance Name":"Betrixaban","IUPAC Name":"N-(5-Chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-methoxybenzamide","Molecular Formula":"C23H22ClN5O3","SMILES":"COC1=CC(C(=O)NC2=NC=C(Cl)C=C2)=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C=C1","InChI":"InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)","InChIKey":"XHOLNRLADUSQLD-UHFFFAOYSA-N","Average Mass":451.91,"Monoisotopic Mass":451.14112}
{"CAS":"149301-79-1","Substance Name":"(6Z,9Z,12Z,15Z)-1,1,1-Trifluoro-6,9,12,15-heneicosatetraen-2-one","IUPAC Name":"(6Z,9Z,12Z,15Z)-1,1,1-Trifluorohenicosa-6,9,12,15-tetraen-2-one","Molecular Formula":"C21H31F3O","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)C(F)(F)F","InChI":"InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-","InChIKey":"PLWROONZUDKYKG-DOFZRALJSA-N","Average Mass":356.473,"Monoisotopic Mass":356.2327}
{"CAS":"34300-94-2","Substance Name":"3-Mercapto-3-methyl-1-butanol","IUPAC Name":"3-Methyl-3-sulfanylbutan-1-ol","Molecular Formula":"C5H12OS","SMILES":"CC(C)(S)CCO","InChI":"InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3","InChIKey":"GBCGIJAYTBMFHI-UHFFFAOYSA-N","Average Mass":120.21,"Monoisotopic Mass":120.06089}
{"CAS":"122647-31-8","Substance Name":"N-(4-{4-[Ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide","IUPAC Name":"N-(4-{4-[Ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide","Molecular Formula":"C20H36N2O3S","SMILES":"CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1","InChI":"InChI=1/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3","InChIKey":"ALOBUEHUHMBRLE-UHFFFAOYSA-N","Average Mass":384.58,"Monoisotopic Mass":384.24466}
{"CAS":"125602-71-3","Substance Name":"Bepotastine","IUPAC Name":"4-{4-[(S)-(4-Chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid","Molecular Formula":"C21H25ClN2O3","SMILES":"OC(=O)CCCN1CCC(CC1)O[C@@H](C1=CC=C(Cl)C=C1)C1=NC=CC=C1","InChI":"InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1","InChIKey":"YWGDOWXRIALTES-NRFANRHFSA-N","Average Mass":388.89,"Monoisotopic Mass":388.15537}
{"CAS":"10294-26-5","Substance Name":"Silver sulfate","IUPAC Name":"Disilver(1+) sulfate","Molecular Formula":"Ag2O4S","SMILES":"[Ag+].[Ag+].[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Ag.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"YPNVIBVEFVRZPJ-UHFFFAOYSA-L","Average Mass":311.79,"Monoisotopic Mass":309.76191}
{"CAS":"31567-61-0","Substance Name":"Phenyl D-galactopyranoside","IUPAC Name":"Phenyl D-galactopyranoside","Molecular Formula":"C12H16O6","SMILES":"OC[C@H]1OC(OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12?/m1/s1","InChIKey":"NEZJDVYDSZTRFS-SCWFEDMQSA-N","Average Mass":256.254,"Monoisotopic Mass":256.09469}
{"CAS":"12005-67-3","Substance Name":"Americium oxide","IUPAC Name":"Bis(oxido)americium","Molecular Formula":"AmO2","SMILES":"O=[Am]=O","InChI":"InChI=1S/Am.2O","InChIKey":"XVMVQOFQTBSLLE-UHFFFAOYSA-N","Average Mass":274.998,"Monoisotopic Mass":274.99}
{"CAS":"13478-18-7","Substance Name":"Molybdenum chloride (MoCl3)","IUPAC Name":"Molybdenum(3+) trichloride","Molecular Formula":"Cl3Mo","SMILES":"Cl[Mo](Cl)Cl","InChI":"InChI=1S/3ClH.Mo/h3*1H;/q;;;+3/p-3","InChIKey":"ZSSVQAGPXAAOPV-UHFFFAOYSA-K","Average Mass":202.3,"Monoisotopic Mass":202.81196}
{"CAS":"68957-94-8","Substance Name":"Propylphosphonic anhydride","IUPAC Name":"2,4,6-Tripropyl-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-trioxatriphosphinane-2,4,6-trione","Molecular Formula":"C9H21O6P3","SMILES":"CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1","InChI":"InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3","InChIKey":"PAQZWJGSJMLPMG-UHFFFAOYSA-N","Average Mass":318.182,"Monoisotopic Mass":318.0551}
{"CAS":"766-76-7","Substance Name":"Benzoate","IUPAC Name":"Benzoate","Molecular Formula":"C7H5O2","SMILES":"[O-]C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1","InChIKey":"WPYMKLBDIGXBTP-UHFFFAOYSA-M","Average Mass":121.116,"Monoisotopic Mass":121.0295}
{"CAS":"265114-23-6","Substance Name":"Cimicoxib","IUPAC Name":"4-[4-Chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzene-1-sulfonamide","Molecular Formula":"C16H13ClFN3O3S","SMILES":"COC1=C(F)C=C(C=C1)C1=C(Cl)N=CN1C1=CC=C(C=C1)S(N)(=O)=O","InChI":"InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)","InChIKey":"KYXDNECMRLFQMZ-UHFFFAOYSA-N","Average Mass":381.81,"Monoisotopic Mass":381.03502}
{"CAS":"706-31-0","Substance Name":"trans,trans,cis-1,5,9-Cyclododecatriene","IUPAC Name":"(1Z,5E,9E)-Cyclododeca-1,5,9-triene","Molecular Formula":"C12H18","SMILES":"C1C\\C=C\\CC\\C=C/CC\\C=C\\1","InChI":"InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7+,10-8+","InChIKey":"ZOLLIQAKMYWTBR-RYMQXAEESA-N","Average Mass":162.276,"Monoisotopic Mass":162.14085}
{"CAS":"499-04-7","Substance Name":"Arecaidine","IUPAC Name":"1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid","Molecular Formula":"C7H11NO2","SMILES":"CN1CCC=C(C1)C(O)=O","InChI":"InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)","InChIKey":"DNJFTXKSFAMXQF-UHFFFAOYSA-N","Average Mass":141.17,"Monoisotopic Mass":141.07898}
{"CAS":"131-74-8","Substance Name":"Ammonium picrate","IUPAC Name":"Ammonium 2,4,6-trinitrophenolate","Molecular Formula":"C6H6N4O7","SMILES":"[NH4+].[O-]C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3","InChIKey":"PADMMUFPGNGRGI-UHFFFAOYSA-N","Average Mass":246.135,"Monoisotopic Mass":246.02365}
{"CAS":"32294-60-3","Substance Name":"Diphenylditellane","IUPAC Name":"Diphenylditellane","Molecular Formula":"C12H10Te2","SMILES":"[Te]([Te]C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10Te2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H","InChIKey":"VRLFOXMNTSYGMX-UHFFFAOYSA-N","Average Mass":409.41,"Monoisotopic Mass":413.8907}
{"CAS":"93106-60-6","Substance Name":"Enrofloxacin","IUPAC Name":"1-Cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C19H22FN3O3","SMILES":"CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O","InChI":"InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)","InChIKey":"SPFYMRJSYKOXGV-UHFFFAOYSA-N","Average Mass":359.401,"Monoisotopic Mass":359.16452}
{"CAS":"16961-83-4","Substance Name":"Silicate(2-), hexafluoro-, dihydrogen","IUPAC Name":"Dihydrogen hexafluoridosilicate(2-)","Molecular Formula":"F6H2Si","SMILES":"[H+].[H+].F[Si--](F)(F)(F)(F)F","InChI":"InChI=1S/F6Si/c1-7(2,3,4,5)6/q-2/p+2","InChIKey":"OHORFAFFMDIQRR-UHFFFAOYSA-P","Average Mass":144.091,"Monoisotopic Mass":143.983}
{"CAS":"28395-03-1","Substance Name":"Bumetanide","IUPAC Name":"3-(Butylamino)-4-phenoxy-5-sulfamoylbenzoic acid","Molecular Formula":"C17H20N2O5S","SMILES":"CCCCNC1=CC(=CC(=C1OC1=CC=CC=C1)S(N)(=O)=O)C(O)=O","InChI":"InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)","InChIKey":"MAEIEVLCKWDQJH-UHFFFAOYSA-N","Average Mass":364.42,"Monoisotopic Mass":364.10929}
{"CAS":"865-44-1","Substance Name":"Iodine chloride (ICl3)","IUPAC Name":"Trichloro-lambda~3~-iodane","Molecular Formula":"Cl3I","SMILES":"Cl[I](Cl)Cl","InChI":"InChI=1S/Cl3I/c1-4(2)3","InChIKey":"PAWIVBWALDNUJP-UHFFFAOYSA-N","Average Mass":233.25,"Monoisotopic Mass":231.81103}
{"CAS":"495-85-2","Substance Name":"Methysticin","IUPAC Name":"(6R)-6-[(E)-2-(2H-1,3-Benzodioxol-5-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one","Molecular Formula":"C15H14O5","SMILES":"COC1=CC(=O)O[C@H](C1)\\C=C\\C1=CC=C2OCOC2=C1","InChI":"InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1","InChIKey":"GTEXBOVBADJOQH-FWEMWIAWSA-N","Average Mass":274.272,"Monoisotopic Mass":274.08412}
{"CAS":"4201-22-3","Substance Name":"Tolonidine [INN:DCF]","IUPAC Name":"N-(2-Chloro-4-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine","Molecular Formula":"C10H12ClN3","SMILES":"CC1=CC(Cl)=C(NC2=NCCN2)C=C1","InChI":"InChI=1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)","InChIKey":"KWBTZIFLQYYPTH-UHFFFAOYSA-N","Average Mass":209.68,"Monoisotopic Mass":209.07198}
{"CAS":"NOCAS_1029376","Substance Name":"(2R,3S)-2-(4-Hydroxyphenyl)-3,7-chromanediol","Molecular Formula":"C15H14O4","SMILES":"[H][C@@]1(OC2=C(C[C@@H]1O)C=CC(O)=C2)C1=CC=C(O)C=C1","InChI":"InChI=1S/C15H14O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-6,8,13,15-18H,7H2/t13-,15+/m0/s1","InChIKey":"RHYGXRGFSFQNLC-DZGCQCFKSA-N","Average Mass":258.273,"Monoisotopic Mass":258.08921}
{"CAS":"40244-90-4","Substance Name":"Chlorodiisopropylphosphine","IUPAC Name":"Dipropan-2-ylphosphinous chloride","Molecular Formula":"C6H14ClP","SMILES":"CC(C)P(Cl)C(C)C","InChI":"InChI=1S/C6H14ClP/c1-5(2)8(7)6(3)4/h5-6H,1-4H3","InChIKey":"JZPDBTOWHLZQFC-UHFFFAOYSA-N","Average Mass":152.6,"Monoisotopic Mass":152.05217}
{"CAS":"12772-06-4","Substance Name":"Cutrine"}
{"CAS":"56-35-9","Substance Name":"Bis(tributyltin)oxide","IUPAC Name":"Hexabutyldistannoxane","Molecular Formula":"C24H54OSn2","SMILES":"CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC","InChI":"InChI=1S/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;","InChIKey":"APQHKWPGGHMYKJ-UHFFFAOYSA-N","Average Mass":596.115,"Monoisotopic Mass":598.22187}
{"CAS":"NOCAS_1044209","Substance Name":"Interleukin 6"}
{"CAS":"128-10-9","Substance Name":"3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene","IUPAC Name":"3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene","Molecular Formula":"C12H8Cl6O","SMILES":"ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl","InChI":"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2","InChIKey":"DFBKLUNHFCTMDC-UHFFFAOYSA-N","Average Mass":380.9,"Monoisotopic Mass":377.87063}
{"CAS":"95-54-5","Substance Name":"1,2-Phenylenediamine","IUPAC Name":"Benzene-1,2-diamine","Molecular Formula":"C6H8N2","SMILES":"NC1=C(N)C=CC=C1","InChI":"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","InChIKey":"GEYOCULIXLDCMW-UHFFFAOYSA-N","Average Mass":108.144,"Monoisotopic Mass":108.06875}
{"CAS":"488-55-1","Substance Name":"muco-Inositol","Molecular Formula":"C6H12O6","SMILES":"O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+","InChIKey":"CDAISMWEOUEBRE-GNIYUCBRNA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"540-05-6","Substance Name":"Phytofluene","IUPAC Name":"7,7',8,8',11',12'-Hexahydro-psi,psi-carotene","Molecular Formula":"C40H62","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+","InChIKey":"OVSVTCFNLSGAMM-OUOOUFEBSA-N","Average Mass":542.936,"Monoisotopic Mass":542.48515}
{"CAS":"144689-24-7","Substance Name":"Olmesartan","IUPAC Name":"4-(2-Hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid","Molecular Formula":"C24H26N6O3","SMILES":"CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O","InChI":"InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)","InChIKey":"VTRAEEWXHOVJFV-UHFFFAOYSA-N","Average Mass":446.511,"Monoisotopic Mass":446.20664}
{"CAS":"154702-15-5","Substance Name":"Iscotrizinol","IUPAC Name":"Bis(2-ethylhexyl) 4,4'-[{6-[4-(tert-butylcarbamoyl)anilino]-1,3,5-triazine-2,4-diyl}bis(azanediyl)]dibenzoate","Molecular Formula":"C44H59N7O5","SMILES":"CCCCC(CC)COC(=O)C1=CC=C(NC2=NC(NC3=CC=C(C=C3)C(=O)OCC(CC)CCCC)=NC(NC3=CC=C(C=C3)C(=O)NC(C)(C)C)=N2)C=C1","InChI":"InChI=1/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)","InChIKey":"OSCJHTSDLYVCQC-UHFFFAOYSA-N","Average Mass":766,"Monoisotopic Mass":765.45777}
{"CAS":"119-65-3","Substance Name":"Isoquinoline","IUPAC Name":"Isoquinoline","Molecular Formula":"C9H7N","SMILES":"C1=CC2=C(C=C1)C=NC=C2","InChI":"InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H","InChIKey":"AWJUIBRHMBBTKR-UHFFFAOYSA-N","Average Mass":129.162,"Monoisotopic Mass":129.05785}
{"CAS":"24613-89-6","Substance Name":"Chromium chromate (Cr2(CrO4)3)","IUPAC Name":"Chromium(3+) tetraoxidochromate(2-) (2/3)","Molecular Formula":"Cr5O12","SMILES":"[Cr+3].[Cr+3].[O-][Cr]([O-])(=O)=O.[O-][Cr]([O-])(=O)=O.[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/5Cr.12O/q;;;2*+3;;;;;;;6*-1","InChIKey":"ABXXWVKOBZHNNF-UHFFFAOYSA-N","Average Mass":451.969,"Monoisotopic Mass":451.6415}
{"CAS":"79338-84-4","Substance Name":"3,5-Dihydroxy-4-isopropyl-trans-stilbene","Molecular Formula":"C17H18O2","SMILES":"CC(C)C1=C(O)C=C(\\C=C\\C2=CC=CC=C2)C=C1O","InChI":"InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+","InChIKey":"ZISJNXNHJRQYJO-CMDGGOBGSA-N","Average Mass":254.329,"Monoisotopic Mass":254.13068}
{"CAS":"51184-14-6","Substance Name":"Bismuth selenide"}
{"CAS":"100-46-9","Substance Name":"Benzylamine","IUPAC Name":"1-Phenylmethanamine","Molecular Formula":"C7H9N","SMILES":"NCC1=CC=CC=C1","InChI":"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","InChIKey":"WGQKYBSKWIADBV-UHFFFAOYSA-N","Average Mass":107.156,"Monoisotopic Mass":107.0735}
{"CAS":"37064-30-5","Substance Name":"Procyanidin C1","IUPAC Name":"(1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~S,3~2~R,3~3~R)-1~2~,2~2~,3~2~-Tris(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~8~-ter-1-benzopyran]-1~3~,1~5~,1~\n7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol","Molecular Formula":"C45H38O18","SMILES":"O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C([C@@H]4[C@@H](O)[C@H](OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O","InChI":"InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1","InChIKey":"MOJZMWJRUKIQGL-XILRTYJMSA-N","Average Mass":866.781,"Monoisotopic Mass":866.20581}
{"CAS":"13990-54-0","Substance Name":"Yttrium phosphate","IUPAC Name":"Yttrium phosphate","Molecular Formula":"O4PY","SMILES":"[Y+3].[O-]P([O-])([O-])=O","InChI":"InChI=1S/H3O4P.Y/c1-5(2,3)4;/h(H3,1,2,3,4);/q;+3/p-3","InChIKey":"UXBZSSBXGPYSIL-UHFFFAOYSA-K","Average Mass":183.876,"Monoisotopic Mass":183.85926}
{"CAS":"581-42-0","Substance Name":"2,6-Dimethylnaphthalene","IUPAC Name":"2,6-Dimethylnaphthalene","Molecular Formula":"C12H12","SMILES":"CC1=CC2=C(C=C1)C=C(C)C=C2","InChI":"InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3","InChIKey":"YGYNBBAUIYTWBF-UHFFFAOYSA-N","Average Mass":156.228,"Monoisotopic Mass":156.0939}
{"CAS":"4243-74-7","Substance Name":"20alpha-Hydroxydydrogesterone","IUPAC Name":"(20S)-20-Hydroxy-9beta,10alpha-pregna-4,6-dien-3-one","Molecular Formula":"C21H30O2","SMILES":"[H][C@@]1(CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C)[C@H](C)O","InChI":"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12-13,16-19,22H,6-11H2,1-3H3/t13-,16-,17+,18-,19+,20+,21+/m0/s1","InChIKey":"IQPNZLYVKOVQGH-LBDMABOLSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"217500-96-4","Substance Name":"Tulathromycin","IUPAC Name":"(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-Ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,\n6-dideoxy-3-C-methyl-3-O-methyl-4-C-[(propylamino)methyl]-alpha-L-ribo-hexopyranoside","Molecular Formula":"C41H79N3O12","SMILES":"CCCNC[C@]1(O)[C@H](C)O[C@H](C[C@@]1(C)OC)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C","InChI":"InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)55-33-25(5)35(56-37-32(45)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)34(46)40(11,49)30(16-2)54-36(47)26(33)6/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1","InChIKey":"GUARTUJKFNAVIK-QPTWMBCESA-N","Average Mass":806.092,"Monoisotopic Mass":805.56637}
{"CAS":"5250-39-5","Substance Name":"Floxacillin","IUPAC Name":"(2S,5R,6R)-6-{[3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C19H17ClFN3O5S","SMILES":"CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(F)C=CC=C1Cl","InChI":"InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1","InChIKey":"UIOFUWFRIANQPC-JKIFEVAISA-N","Average Mass":453.87,"Monoisotopic Mass":453.05615}
{"CAS":"72559-06-9","Substance Name":"Rifabutin","IUPAC Name":"(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6,18,20-Trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadeca[1,11,13]tr\nienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate","Molecular Formula":"C46H62N4O11","SMILES":"CO[C@H]1\\C=C\\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21","InChI":"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1","InChIKey":"ATEBXHFBFRCZMA-VXTBVIBXSA-N","Average Mass":847.019,"Monoisotopic Mass":846.44151}
{"CAS":"1135682-32-4","Substance Name":"2,3-Dinonyl-1-naphthalenesulfonic acid","IUPAC Name":"2,3-Dinonylnaphthalene-1-sulfonic acid","Molecular Formula":"C28H44O3S","SMILES":"CCCCCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCCCC)S(O)(=O)=O","InChI":"InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31)","InChIKey":"WDNQRCVBPNOTNV-UHFFFAOYSA-N","Average Mass":460.72,"Monoisotopic Mass":460.30112}
{"CAS":"154039-60-8","Substance Name":"Marimastat","IUPAC Name":"(2S,3R)-N~4~-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide","Molecular Formula":"C15H29N3O5","SMILES":"CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C","InChI":"InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1","InChIKey":"OCSMOTCMPXTDND-OUAUKWLOSA-N","Average Mass":331.413,"Monoisotopic Mass":331.21072}
{"CAS":"89987-06-4","Substance Name":"Tiludronic acid","IUPAC Name":"{[(4-Chlorophenyl)sulfanyl]methylene}bis(phosphonic acid)","Molecular Formula":"C7H9ClO6P2S","SMILES":"OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O","InChI":"InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)","InChIKey":"DKJJVAGXPKPDRL-UHFFFAOYSA-N","Average Mass":318.6,"Monoisotopic Mass":317.92836}
{"CAS":"3240-20-8","Substance Name":"Ethyl 2-(1-phenylethyl)hydrazine-1-carboxylate","IUPAC Name":"Ethyl 2-(1-phenylethyl)hydrazine-1-carboxylate","Molecular Formula":"C11H16N2O2","SMILES":"CCOC(=O)NNC(C)C1=CC=CC=C1","InChI":"InChI=1S/C11H16N2O2/c1-3-15-11(14)13-12-9(2)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,13,14)","InChIKey":"MSIUIUDKTKNUET-UHFFFAOYSA-N","Average Mass":208.261,"Monoisotopic Mass":208.12118}
{"CAS":"519-30-2","Substance Name":"Dimethazan","IUPAC Name":"7-[2-(Dimethylamino)ethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C11H17N5O2","SMILES":"CN(C)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3","InChIKey":"CMKUGKVVUUGBHJ-UHFFFAOYSA-N","Average Mass":251.29,"Monoisotopic Mass":251.13823}
{"CAS":"503-30-0","Substance Name":"1,3-Propylene oxide","IUPAC Name":"Oxetane","Molecular Formula":"C3H6O","SMILES":"C1COC1","InChI":"InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2","InChIKey":"AHHWIHXENZJRFG-UHFFFAOYSA-N","Average Mass":58.08,"Monoisotopic Mass":58.04187}
{"CAS":"13464-35-2","Substance Name":"Arsenenous acid, potassium salt","Molecular Formula":"AsKO2","SMILES":"[K+].[O-][As]=O","InChI":"InChI=1S/AsHO2.K/c2-1-3;/h(H,2,3);/q;+1/p-1","InChIKey":"HEQWEGCSZXMIJQ-UHFFFAOYSA-M","Average Mass":146.018,"Monoisotopic Mass":145.87513}
{"CAS":"113558-89-7","Substance Name":"E 4031","IUPAC Name":"N-(4-{1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl}phenyl)methanesulfonamide","Molecular Formula":"C21H27N3O3S","SMILES":"CC1=NC(CCN2CCC(CC2)C(=O)C2=CC=C(NS(C)(=O)=O)C=C2)=CC=C1","InChI":"InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3","InChIKey":"SRUISGSHWFJION-UHFFFAOYSA-N","Average Mass":401.53,"Monoisotopic Mass":401.17731}
{"CAS":"1400742-68-8","Substance Name":"Methyl (3,4-dichlorophenyl)(piperidin-2-yl)acetate","IUPAC Name":"Methyl (3,4-dichlorophenyl)(piperidin-2-yl)acetate","Molecular Formula":"C14H17Cl2NO2","SMILES":"COC(=O)C(C1CCCCN1)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3","InChIKey":"JUKMAYKVHWKRKY-UHFFFAOYSA-N","Average Mass":302.2,"Monoisotopic Mass":301.06363}
{"CAS":"1295-35-8","Substance Name":"Bis(1,5-cyclooctadiene) nickel","IUPAC Name":"Cycloocta-1,5-diene--nickel (2/1)","Molecular Formula":"C16H24Ni","SMILES":"[Ni].C1CC=CCCC=C1.C1CC=CCCC=C1","InChI":"InChI=1S/2C8H12.Ni/c2*1-2-4-6-8-7-5-3-1;/h2*1-2,7-8H,3-6H2;","InChIKey":"JRTIUDXYIUKIIE-UHFFFAOYSA-N","Average Mass":275.061,"Monoisotopic Mass":274.12314}
{"CAS":"481-87-8","Substance Name":"Ibogamine","IUPAC Name":"(5xi,6xi,18xi)-2alpha,4alpha-Ibogamine","Molecular Formula":"C19H24N2","SMILES":"[H][C@@]12CN3CCC4=C(NC5=CC=CC=C45)C([H])(C1)C3([H])[C@]([H])(CC)C2","InChI":"InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16?,19?/m0/s1","InChIKey":"LRLCVRYKAFDXKU-WSRJCAJASA-N","Average Mass":280.415,"Monoisotopic Mass":280.19395}
{"CAS":"2528-61-2","Substance Name":"Heptanoyl chloride","IUPAC Name":"Heptanoyl chloride","Molecular Formula":"C7H13ClO","SMILES":"CCCCCCC(Cl)=O","InChI":"InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3","InChIKey":"UCVODTZQZHMTPN-UHFFFAOYSA-N","Average Mass":148.63,"Monoisotopic Mass":148.06549}
{"CAS":"40596-69-8","Substance Name":"Methoprene","IUPAC Name":"Propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate","Molecular Formula":"C19H34O3","SMILES":"COC(C)(C)CCCC(C)C\\C=C\\C(\\C)=C\\C(=O)OC(C)C","InChI":"InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+","InChIKey":"NFGXHKASABOEEW-LDRANXPESA-N","Average Mass":310.478,"Monoisotopic Mass":310.25079}
{"CAS":"106-97-8","Substance Name":"Butane","IUPAC Name":"Butane","Molecular Formula":"C4H10","SMILES":"CCCC","InChI":"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3","InChIKey":"IJDNQMDRQITEOD-UHFFFAOYSA-N","Average Mass":58.124,"Monoisotopic Mass":58.07825}
{"CAS":"22537-15-1","Substance Name":"Chlorine, atomic","IUPAC Name":"Chlorine","Molecular Formula":"Cl","SMILES":"[Cl]","InChI":"InChI=1S/Cl","InChIKey":"ZAMOUSCENKQFHK-UHFFFAOYSA-N","Average Mass":35.45,"Monoisotopic Mass":34.96885}
{"CAS":"617-12-9","Substance Name":"Chorismic acid","IUPAC Name":"(3R,4R)-3-[(1-Carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid","Molecular Formula":"C10H10O6","SMILES":"O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O","InChI":"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1","InChIKey":"WTFXTQVDAKGDEY-HTQZYQBOSA-N","Average Mass":226.184,"Monoisotopic Mass":226.04774}
{"CAS":"111-46-6","Substance Name":"Diethylene glycol","IUPAC Name":"2,2'-Oxydi(ethan-1-ol)","Molecular Formula":"C4H10O3","SMILES":"OCCOCCO","InChI":"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChIKey":"MTHSVFCYNBDYFN-UHFFFAOYSA-N","Average Mass":106.121,"Monoisotopic Mass":106.06299}
{"CAS":"10361-80-5","Substance Name":"Praseodymium trinitrate","IUPAC Name":"Praseodymium trinitrate","Molecular Formula":"N3O9Pr","SMILES":"[Pr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/3NO3.Pr/c3*2-1(3)4;/q3*-1;+3","InChIKey":"YWECOPREQNXXBZ-UHFFFAOYSA-N","Average Mass":326.92,"Monoisotopic Mass":326.87111}
{"CAS":"256934-39-1","Substance Name":"{(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol","IUPAC Name":"{(1S,4S,5S)-4-[2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol","Molecular Formula":"C27H42O3","SMILES":"CCCCCCC(C)(C)C1=CC(OC)=C([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)C(OC)=C1","InChI":"InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m0/s1","InChIKey":"CFMRIVODIXTERW-BDTNDASRSA-N","Average Mass":414.63,"Monoisotopic Mass":414.3134}
{"CAS":"54985-88-5","Substance Name":"1-Ethyl-3-(2-methylbutyl)piperidine","IUPAC Name":"1-Ethyl-3-(2-methylbutyl)piperidine","Molecular Formula":"C12H25N","SMILES":"CCC(C)CC1CCCN(CC)C1","InChI":"InChI=1S/C12H25N/c1-4-11(3)9-12-7-6-8-13(5-2)10-12/h11-12H,4-10H2,1-3H3","InChIKey":"DYZADDXQHPDPNW-UHFFFAOYSA-N","Average Mass":183.339,"Monoisotopic Mass":183.1987}
{"CAS":"1268524-69-1","Substance Name":"tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate","Molecular Formula":"C23H25ClN4O2S","SMILES":"CC1=C(C)C2=C(S1)N1C(C)=NN=C1C(CC(=O)OC(C)(C)C)N=C2C1=CC=C(Cl)C=C1","InChI":"InChI=1/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3","InChIKey":"DNVXATUJJDPFDM-UHFFFAOYSA-N","Average Mass":456.99,"Monoisotopic Mass":456.13867}
{"CAS":"21324-39-0","Substance Name":"Sodium hexafluorophosphate","IUPAC Name":"Sodium hexafluoridophosphate(1-)","Molecular Formula":"F6NaP","SMILES":"[Na+].F[P-](F)(F)(F)(F)F","InChI":"InChI=1S/F6P.Na/c1-7(2,3,4,5)6;/q-1;+1","InChIKey":"KMADQUOCJBLXRP-UHFFFAOYSA-N","Average Mass":167.95395,"Monoisotopic Mass":167.95395}
{"CAS":"81486-22-8","Substance Name":"8-(2-Hydroxy-3-(isopropylamino)propoxy)-3-chromanol, 3-nitrate","IUPAC Name":"8-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}-3,4-dihydro-2H-1-benzopyran-3-yl nitrate","Molecular Formula":"C15H22N2O6","SMILES":"CC(C)NCC(O)COC1=C2OCC(CC2=CC=C1)O[N+]([O-])=O","InChI":"InChI=1/C15H22N2O6/c1-10(2)16-7-12(18)8-21-14-5-3-4-11-6-13(23-17(19)20)9-22-15(11)14/h3-5,10,12-13,16,18H,6-9H2,1-2H3","InChIKey":"OMCPLEZZPVJJIS-UHFFFAOYSA-N","Average Mass":326.349,"Monoisotopic Mass":326.14779}
{"CAS":"104121-92-8","Substance Name":"Eldecalcitol","Molecular Formula":"C30H50O5","SMILES":"C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\\C(CCC[C@]12C)=C\\C=C1\\C[C@H](O)[C@H](OCCCO)[C@@H](O)C1=C","InChI":"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26+,27+,28+,30-/m1/s1","InChIKey":"FZEXGDDBXLBRTD-SJSKTVLPSA-N","Average Mass":490.725,"Monoisotopic Mass":490.36582}
{"CAS":"136199-02-5","Substance Name":"8-(Hexahydro-2,5-methanopentalen-3a(1H)-yl)-1,3-dipropyl-3,9-dihydro-1H-purine-2,6-dione","IUPAC Name":"8-(Hexahydro-2,5-methanopentalen-3a(1H)-yl)-1,3-dipropyl-3,9-dihydro-1H-purine-2,6-dione","Molecular Formula":"C20H28N4O2","SMILES":"CCCN1C2=C(N=C(N2)C23CC4CC2CC(C3)C4)C(=O)N(CCC)C1=O","InChI":"InChI=1/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)","InChIKey":"PJBFVWGQFLYWCB-UHFFFAOYSA-N","Average Mass":356.47,"Monoisotopic Mass":356.22123}
{"CAS":"57132-53-3","Substance Name":"Proglumetacin","IUPAC Name":"3-{4-[2-({[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)ethyl]piperazin-1-yl}propyl N~2~-benzoyl-N,N-dipropyl-alpha-glutaminate","Molecular Formula":"C46H58ClN5O8","SMILES":"CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)CC2=C(C)N(C(=O)C3=CC=C(Cl)C=C3)C3=C2C=C(OC)C=C3)CC1)NC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)","InChIKey":"PTXGHCGBYMQQIG-UHFFFAOYSA-N","Average Mass":844.45,"Monoisotopic Mass":843.39739}
{"CAS":"38232-01-8","Substance Name":"Hentriacontanoic acid","IUPAC Name":"Hentriacontanoic acid","Molecular Formula":"C31H62O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)","InChIKey":"ONLMUMPTRGEPCH-UHFFFAOYSA-N","Average Mass":466.835,"Monoisotopic Mass":466.47498}
{"CAS":"107-05-1","Substance Name":"Allyl chloride","IUPAC Name":"3-Chloroprop-1-ene","Molecular Formula":"C3H5Cl","SMILES":"ClCC=C","InChI":"InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2","InChIKey":"OSDWBNJEKMUWAV-UHFFFAOYSA-N","Average Mass":76.52,"Monoisotopic Mass":76.00798}
{"CAS":"289-31-6","Substance Name":"Arsabenzene","IUPAC Name":"Arsinine","Molecular Formula":"C5H5As","SMILES":"C1=CC=[As]C=C1","InChI":"InChI=1S/C5H5As/c1-2-4-6-5-3-1/h1-5H","InChIKey":"XRFXFAVKXJREHL-UHFFFAOYSA-N","Average Mass":140.017,"Monoisotopic Mass":139.96072}
{"CAS":"552-94-3","Substance Name":"Salsalate","IUPAC Name":"2-[(2-Hydroxybenzoyl)oxy]benzoic acid","Molecular Formula":"C14H10O5","SMILES":"OC(=O)C1=C(OC(=O)C2=C(O)C=CC=C2)C=CC=C1","InChI":"InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)","InChIKey":"WVYADZUPLLSGPU-UHFFFAOYSA-N","Average Mass":258.229,"Monoisotopic Mass":258.05282}
{"CAS":"NOCAS_1336958","Substance Name":"Testosterone isovalerate","Molecular Formula":"C24H36O3","SMILES":"CC(C)CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C24H36O3/c1-15(2)13-22(26)27-21-8-7-19-18-6-5-16-14-17(25)9-11-23(16,3)20(18)10-12-24(19,21)4/h14-15,18-21H,5-13H2,1-4H3/t18-,19-,20-,21-,23-,24-/m0/s1","InChIKey":"MTDSXXUEXHCLTL-CGRIZKAYSA-N","Average Mass":372.549,"Monoisotopic Mass":372.26644}
{"CAS":"23288-60-0","Substance Name":"Sodium pertechnetate Tc 99m","IUPAC Name":"Sodium tetrakis(oxido)(~99~Tc)technetate(1-)","Molecular Formula":"NaO4[99Tc]","SMILES":"[Na+].O=[99Tc-](=O)(=O)=O","InChI":"InChI=1S/Na.4O.Tc/q+1;;;;;-1/i;;;;;1+2","InChIKey":"PTYSEDFCDJPPHO-FIXKXVDVSA-N","Average Mass":185.892,"Monoisotopic Mass":185.87568}
{"CAS":"102146-07-6","Substance Name":"1,3-Dipropyl-8-cyclopentylxanthine","IUPAC Name":"8-Cyclopentyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C16H24N4O2","SMILES":"CCCN1C2=C(NC(=N2)C2CCCC2)C(=O)N(CCC)C1=O","InChI":"InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)","InChIKey":"FFBDFADSZUINTG-UHFFFAOYSA-N","Average Mass":304.394,"Monoisotopic Mass":304.18993}
{"CAS":"145209-39-8","Substance Name":"Cymserine","IUPAC Name":"(3aS,8aR)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl [4-(propan-2-yl)phenyl]carbamate","Molecular Formula":"C23H29N3O2","SMILES":"CC(C)C1=CC=C(NC(=O)OC2=CC3=C(C=C2)N(C)[C@H]2N(C)CC[C@@]32C)C=C1","InChI":"InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23+/m1/s1","InChIKey":"NKJRRVBTMYRXRB-GGAORHGYSA-N","Average Mass":379.504,"Monoisotopic Mass":379.22598}
{"CAS":"94161-11-2","Substance Name":"Hepoxilin A","Molecular Formula":"C20H32O4","SMILES":"CCCCC\\C=C\\CC1OC1\\C=C\\C(O)C\\C=C\\CCCC(O)=O","InChI":"InChI=1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7+,10-6+,16-15+","InChIKey":"SGTUOBURCVMACZ-LMIMMGIZSA-N","Average Mass":336.472,"Monoisotopic Mass":336.23006}
{"CAS":"14529-88-5","Substance Name":"(T-4)-Neptunium fluoride (NpF4)","IUPAC Name":"Neptunium(4+) tetrafluoride","Molecular Formula":"F4Np","SMILES":"F[Np](F)(F)F","InChI":"InChI=1S/4FH.Np/h4*1H;/q;;;;+4/p-4","InChIKey":"SOLQLNAXKAQIPH-UHFFFAOYSA-J","Average Mass":312.994,"Monoisotopic Mass":312.994}
{"CAS":"92302-55-1","Substance Name":"2-(3,4-Dimethoxyphenyl)-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile","IUPAC Name":"2-(3,4-Dimethoxyphenyl)-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile","Molecular Formula":"C26H36N2O3","SMILES":"COC1=CC=CC(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)=C1","InChI":"InChI=1/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3","InChIKey":"VMVKIDPOEOLUFS-UHFFFAOYSA-N","Average Mass":424.585,"Monoisotopic Mass":424.27259}
{"CAS":"NOCAS_1045507","Substance Name":"Scholarine","Molecular Formula":"C21H26N2O4","SMILES":"[H][C@]12C[C@]3([H])C(C(=O)OC)=C4NC5=C(OC)C=CC=C5[C@]14CCN2C[C@@]3([H])[C@H](C)O","InChI":"InChI=1S/C21H26N2O4/c1-11(24)13-10-23-8-7-21-14-5-4-6-15(26-2)18(14)22-19(21)17(20(25)27-3)12(13)9-16(21)23/h4-6,11-13,16,22,24H,7-10H2,1-3H3/t11-,12-,13-,16-,21+/m0/s1","InChIKey":"FNDWOLJMJUSGOB-CSXNJMRASA-N","Average Mass":370.449,"Monoisotopic Mass":370.18926}
{"CAS":"533-51-7","Substance Name":"Silver oxalate","IUPAC Name":"Disilver(1+) ethanedioate","Molecular Formula":"C2Ag2O4","SMILES":"[Ag+].[Ag+].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.2Ag/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2","InChIKey":"XNGYKPINNDWGGF-UHFFFAOYSA-L","Average Mass":303.754,"Monoisotopic Mass":301.78984}
{"CAS":"427-51-0","Substance Name":"Cyproterone acetate","IUPAC Name":"(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-Acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate","Molecular Formula":"C24H29ClO4","SMILES":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1","InChIKey":"UWFYSQMTEOIJJG-FDTZYFLXSA-N","Average Mass":416.94,"Monoisotopic Mass":416.17544}
{"CAS":"17784-12-2","Substance Name":"Sulfacytine","IUPAC Name":"4-Amino-N-(1-ethyl-2-oxo-1,2-dihydropyrimidin-4-yl)benzene-1-sulfonamide","Molecular Formula":"C12H14N4O3S","SMILES":"CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O","InChI":"InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)","InChIKey":"SIBQAECNSSQUOD-UHFFFAOYSA-N","Average Mass":294.33,"Monoisotopic Mass":294.07866}
{"CAS":"80751-65-1","Substance Name":"6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine","IUPAC Name":"6-Chloro-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol","Molecular Formula":"C19H20ClNO2","SMILES":"OC1=CC2=C(CCN(CC=C)CC2C2=CC=CC=C2)C(Cl)=C1O","InChI":"InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2","InChIKey":"HJWHHQIVUHOBQN-UHFFFAOYSA-N","Average Mass":329.82,"Monoisotopic Mass":329.11826}
{"CAS":"26419-73-8","Substance Name":"Tirpate","IUPAC Name":"({[(2,4-Dimethyl-1,3-dithiolan-2-yl)methylidene]amino}oxy)(methylamino)methanone","Molecular Formula":"C8H14N2O2S2","SMILES":"CNC(=O)ON=CC1(C)SCC(C)S1","InChI":"InChI=1S/C8H14N2O2S2/c1-6-4-13-8(2,14-6)5-10-12-7(11)9-3/h5-6H,4H2,1-3H3,(H,9,11)","InChIKey":"GHFMMRFMDHDOBP-UHFFFAOYSA-N","Average Mass":234.33,"Monoisotopic Mass":234.04967}
{"CAS":"42228-92-2","Substance Name":"Acivicin","IUPAC Name":"Amino[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid","Molecular Formula":"C5H7ClN2O3","SMILES":"N[C@@H]([C@@H]1CC(Cl)=NO1)C(O)=O","InChI":"InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1","InChIKey":"QAWIHIJWNYOLBE-OKKQSCSOSA-N","Average Mass":178.57,"Monoisotopic Mass":178.01452}
{"CAS":"2292-79-7","Substance Name":"Congressane","IUPAC Name":"Pentacyclo[7.3.1.1~4,12~.0~2,7~.0~6,11~]tetradecane (non-preferred name)","Molecular Formula":"C14H20","SMILES":"[H]C12CC3([H])C4([H])CC5([H])CC3([H])C([H])(C1)C([H])(C5)C4([H])C2","InChI":"InChI=1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2","InChIKey":"ZICQBHNGXDOVJF-UHFFFAOYSA-N","Average Mass":188.314,"Monoisotopic Mass":188.1565}
{"CAS":"3375-50-6","Substance Name":"Mercaptoethanesulfonic acid","IUPAC Name":"2-Sulfanylethane-1-sulfonic acid","Molecular Formula":"C2H6O3S2","SMILES":"OS(=O)(=O)CCS","InChI":"InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)","InChIKey":"ZNEWHQLOPFWXOF-UHFFFAOYSA-N","Average Mass":142.19,"Monoisotopic Mass":141.97584}
{"CAS":"86-42-0","Substance Name":"Amodiaquine","IUPAC Name":"4-[(7-Chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol","Molecular Formula":"C20H22ClN3O","SMILES":"CCN(CC)CC1=C(O)C=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=C1","InChI":"InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)","InChIKey":"OVCDSSHSILBFBN-UHFFFAOYSA-N","Average Mass":355.87,"Monoisotopic Mass":355.14514}
{"CAS":"701977-09-5","Substance Name":"Taranabant","IUPAC Name":"N-[(2S,3S)-4-(4-Chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide","Molecular Formula":"C27H25ClF3N3O2","SMILES":"C[C@H](NC(=O)C(C)(C)OC1=NC=C(C=C1)C(F)(F)F)[C@@H](CC1=CC=C(Cl)C=C1)C1=CC=CC(=C1)C#N","InChI":"InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1","InChIKey":"QLYKJCMUNUWAGO-GAJHUEQPSA-N","Average Mass":515.96,"Monoisotopic Mass":515.15874}
{"CAS":"554-44-9","Substance Name":"Allithiamine","IUPAC Name":"N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-{5-hydroxy-3-[(prop-2-en-1-yl)disulfanyl]pent-2-en-2-yl}formamide","Molecular Formula":"C15H22N4O2S2","SMILES":"CC(N(CC1=C(N)N=C(C)N=C1)C=O)=C(CCO)SSCC=C","InChI":"InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)","InChIKey":"WNCAVNGLACHSRZ-UHFFFAOYSA-N","Average Mass":354.49,"Monoisotopic Mass":354.11842}
{"CAS":"19855-56-2","Substance Name":"(2E)-2-Butenedioic acid calcium salt (1:1)","Molecular Formula":"C4H2CaO4","SMILES":"[Ca++].[O-]C(=O)\\C=C\\C([O-])=O","InChI":"InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;","InChIKey":"HDRTWMBOUSPQON-TYYBGVCCSA-L","Average Mass":154.134,"Monoisotopic Mass":153.9579}
{"CAS":"1312-81-8","Substance Name":"Lanthanum oxide","IUPAC Name":"mu-Oxido[bis(oxido)]dilanthanum","Molecular Formula":"La2O3","SMILES":"O=[La]O[La]=O","InChI":"InChI=1S/2La.3O","InChIKey":"KTUFCUMIWABKDW-UHFFFAOYSA-N","Average Mass":325.808,"Monoisotopic Mass":325.79746}
{"CAS":"13444-87-6","Substance Name":"Nitrosyl bromide ((NO)Br)","IUPAC Name":"N-Oxohypobromous amide","Molecular Formula":"BrNO","SMILES":"BrN=O","InChI":"InChI=1S/BrNO/c1-2-3","InChIKey":"BMNDJWSIKZECMH-UHFFFAOYSA-N","Average Mass":109.91,"Monoisotopic Mass":108.91633}
{"CAS":"263016-94-0","Substance Name":"4-Diphosphocytidyl-2-C-methyl-D-erythritol","IUPAC Name":"5'-O-[Hydroxy({hydroxy[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]phosphoryl}oxy)phosphoryl]cytidine","Molecular Formula":"C14H25N3O14P2","SMILES":"[H][C@]1(O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O)[C@@](C)(O)CO)[C@@H](O)[C@H]1O)N1C=CC(N)=NC1=O","InChI":"InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1","InChIKey":"YFAUKWZNPVBCFF-XHIBXCGHSA-N","Average Mass":521.309,"Monoisotopic Mass":521.08118}
{"CAS":"874967-67-6","Substance Name":"Sedaxane","IUPAC Name":"N-{2-[[1,1'-Bi(cyclopropan)]-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide","Molecular Formula":"C18H19F2N3O","SMILES":"CN1C=C(C(=O)NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F","InChI":"InChI=1/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)","InChIKey":"XQJQCBDIXRIYRP-UHFFFAOYSA-N","Average Mass":331.367,"Monoisotopic Mass":331.14962}
{"CAS":"75-28-5","Substance Name":"Isobutane","IUPAC Name":"2-Methylpropane","Molecular Formula":"C4H10","SMILES":"CC(C)C","InChI":"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3","InChIKey":"NNPPMTNAJDCUHE-UHFFFAOYSA-N","Average Mass":58.124,"Monoisotopic Mass":58.07825}
{"CAS":"1392-51-4","Substance Name":"(+)-Momordicin","IUPAC Name":"(18xi)-13-Hydroxy-28-methoxy-5-methylurs-11-en-3-one","Molecular Formula":"C32H52O3","SMILES":"[H][C@]12C=C[C@]3(O)C4[C@@H](C)[C@H](C)CC[C@]4(COC)CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)C(C)(C)C(=O)CC[C@]21C","InChI":"InChI=1S/C32H52O3/c1-21-10-14-31(20-35-9)19-18-30(8)28(6)16-17-29(7)26(3,4)24(33)12-13-27(29,5)23(28)11-15-32(30,34)25(31)22(21)2/h11,15,21-23,25,34H,10,12-14,16-20H2,1-9H3/t21-,22+,23-,25?,27-,28-,29+,30+,31-,32+/m1/s1","InChIKey":"WDFFDHVXJIDONQ-BZUKTHDSSA-N","Average Mass":484.765,"Monoisotopic Mass":484.39165}
{"CAS":"7789-80-2","Substance Name":"Iodic acid (HIO3), calcium salt (2:1)","Molecular Formula":"CaI2O6","SMILES":"[O--].[O--].[O--].[O--].[O--].[O--].[Ca++].[I-].[I-]","InChI":"InChI=1S/Ca.2HI.6O/h;2*1H;;;;;;/q+2;;;6*-2/p-2","InChIKey":"AEGVMWGRXRYRNZ-UHFFFAOYSA-L","Average Mass":389.888,"Monoisotopic Mass":389.7476}
{"CAS":"156781-80-5","Substance Name":"N,N,N-Trimethyl-3-(2,2,2-trifluoroacetyl)benzenaminium","IUPAC Name":"N,N,N-Trimethyl-3-(trifluoroacetyl)anilinium","Molecular Formula":"C11H13F3NO","SMILES":"C[N+](C)(C)C1=CC=CC(=C1)C(=O)C(F)(F)F","InChI":"InChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-5-8(7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1","InChIKey":"JIBZSTPMDKSJOX-UHFFFAOYSA-N","Average Mass":232.226,"Monoisotopic Mass":232.09438}
{"CAS":"179068-02-1","Substance Name":"(7Z)-7-(Hydroxyimino)-N-phenyl-7,7a-dihydrocyclopropa[b]chromene-1a(1H)-carboxamide","Molecular Formula":"C17H14N2O3","SMILES":"O\\N=C1\\C2CC2(OC2=C1C=CC=C2)C(=O)NC1=CC=CC=C1","InChI":"InChI=1/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15+","InChIKey":"FPXPIEZPAXSELW-XDJHFCHBNA-N","Average Mass":294.31,"Monoisotopic Mass":294.10044}
{"CAS":"18719-76-1","Substance Name":"Antirrhinin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride","Molecular Formula":"C27H31ClO15","SMILES":"[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1","InChIKey":"ADZHXBNWNZIHIX-XYGAWYNKSA-N","Average Mass":630.98,"Monoisotopic Mass":630.13515}
{"CAS":"60023-92-9","Substance Name":"Roxibolone","IUPAC Name":"11beta,17beta-Dihydroxy-17alpha-methyl-3-oxoandrosta-1,4-diene-2-carboxylic acid","Molecular Formula":"C21H28O5","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(O)=O","InChI":"InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,21-/m0/s1","InChIKey":"JOFBZBDWOWPUMO-QARKFJNLSA-N","Average Mass":360.45,"Monoisotopic Mass":360.19367}
{"CAS":"96206-92-7","Substance Name":"6-methyl-2-(phenylethynyl)pyridine","IUPAC Name":"2-Methyl-6-(phenylethynyl)pyridine","Molecular Formula":"C14H11N","SMILES":"CC1=CC=CC(=N1)C#CC1=CC=CC=C1","InChI":"InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3","InChIKey":"NEWKHUASLBMWRE-UHFFFAOYSA-N","Average Mass":193.249,"Monoisotopic Mass":193.08915}
{"CAS":"762-04-9","Substance Name":"Diethyl phosphite","IUPAC Name":"Diethyl hydrogen phosphite","Molecular Formula":"C4H11O3P","SMILES":"CCOP(O)OCC","InChI":"InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h5H,3-4H2,1-2H3","InChIKey":"SULWMEGSVQCTSK-UHFFFAOYSA-N","Average Mass":138.103,"Monoisotopic Mass":138.04458}
{"CAS":"151319-34-5","Substance Name":"Zaleplon","IUPAC Name":"N-[3-(3-Cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide","Molecular Formula":"C17H15N5O","SMILES":"CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N","InChI":"InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3","InChIKey":"HUNXMJYCHXQEGX-UHFFFAOYSA-N","Average Mass":305.341,"Monoisotopic Mass":305.12766}
{"CAS":"872-36-6","Substance Name":"1,3-Dioxol-2-one","IUPAC Name":"2H-1,3-Dioxol-2-one","Molecular Formula":"C3H2O3","SMILES":"O=C1OC=CO1","InChI":"InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H","InChIKey":"VAYTZRYEBVHVLE-UHFFFAOYSA-N","Average Mass":86.046,"Monoisotopic Mass":86.00039}
{"CAS":"369376-61-4","Substance Name":"Pterulone","IUPAC Name":"1-[3-(Chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]ethan-1-one","Molecular Formula":"C13H11ClO2","SMILES":"CC(=O)C1=CC2=C(OCC(=CCl)C=C2)C=C1","InChI":"InChI=1S/C13H11ClO2/c1-9(15)11-4-5-13-12(6-11)3-2-10(7-14)8-16-13/h2-7H,8H2,1H3","InChIKey":"QEWSARCWWQPUSM-UHFFFAOYSA-N","Average Mass":234.68,"Monoisotopic Mass":234.04476}
{"CAS":"607-57-8","Substance Name":"2-Nitrofluorene","IUPAC Name":"2-Nitro-9H-fluorene","Molecular Formula":"C13H9NO2","SMILES":"[O-][N+](=O)C1=CC2=C(C=C1)C1=C(C2)C=CC=C1","InChI":"InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2","InChIKey":"XFOHWECQTFIEIX-UHFFFAOYSA-N","Average Mass":211.22,"Monoisotopic Mass":211.06333}
{"CAS":"12318-21-7","Substance Name":"Rhodocene","IUPAC Name":"Rhodium(2+) dicyclopenta-2,4-dien-1-ide","Molecular Formula":"C10H10Rh","SMILES":"[Rh++].[CH-]1C=CC=C1.[CH-]1C=CC=C1","InChI":"InChI=1S/2C5H5.Rh/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2","InChIKey":"IWAKCRNSZSPDTB-UHFFFAOYSA-N","Average Mass":233.096,"Monoisotopic Mass":232.98375}
{"CAS":"853179-44-9","Substance Name":"Trioxetan-4-one","Molecular Formula":"CO4","SMILES":"O=C1OOO1","InChI":"InChI=1S/CO4/c2-1-3-5-4-1","InChIKey":"ITOJEBDYSWRTML-UHFFFAOYSA-N","Average Mass":76.007,"Monoisotopic Mass":75.97966}
{"CAS":"3081-61-6","Substance Name":"Theanine","IUPAC Name":"N-Ethyl-L-glutamine","Molecular Formula":"C7H14N2O3","SMILES":"CCNC(=O)CC[C@H](N)C(O)=O","InChI":"InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1","InChIKey":"DATAGRPVKZEWHA-YFKPBYRVSA-N","Average Mass":174.2,"Monoisotopic Mass":174.10044}
{"CAS":"200940-23-4","Substance Name":"SB243213A","IUPAC Name":"5-Methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide--hydrogen chloride (1/1)","Molecular Formula":"C22H20ClF3N4O2","SMILES":"Cl.CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC1=CC=C(OC2=CC=CN=C2C)N=C1","InChI":"InChI=1S/C22H19F3N4O2.ClH/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2;/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30);1H","InChIKey":"OOOGUILTDUSZPA-UHFFFAOYSA-N","Average Mass":464.87,"Monoisotopic Mass":464.12269}
{"CAS":"12299-98-8","Substance Name":"Manganese selenide (MnSe2)","IUPAC Name":"Bis(selenido)manganese","Molecular Formula":"MnSe2","SMILES":"[Se]=[Mn]=[Se]","InChI":"InChI=1S/Mn.2Se","InChIKey":"KDAKOPXAEMJUSU-UHFFFAOYSA-N","Average Mass":212.88,"Monoisotopic Mass":214.77109}
{"CAS":"101001-34-7","Substance Name":"Pamicogrel","IUPAC Name":"Ethyl {2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acetate","Molecular Formula":"C25H24N2O4S","SMILES":"CCOC(=O)CN1C=CC=C1C1=NC(=C(S1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C25H24N2O4S/c1-4-31-22(28)16-27-15-5-6-21(27)25-26-23(17-7-11-19(29-2)12-8-17)24(32-25)18-9-13-20(30-3)14-10-18/h5-15H,4,16H2,1-3H3","InChIKey":"ISCHOARKJADAKJ-UHFFFAOYSA-N","Average Mass":448.54,"Monoisotopic Mass":448.14568}
{"CAS":"2762-16-5","Substance Name":"Fluorenylidene","Molecular Formula":"C13H8","InChI":"InChI=1S/C13H8/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H","InChIKey":"LJJQENSFXLXPIV-UHFFFAOYSA-N","Average Mass":164.207,"Monoisotopic Mass":164.0626}
{"CAS":"120681-81-4","Substance Name":"Bisacurone","Molecular Formula":"C15H24O3","SMILES":"C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@H](O)[C@@](C)(O)C=C1","InChI":"InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1","InChIKey":"QJOWFYQIUZMPRY-NEBZKDRISA-N","Average Mass":252.354,"Monoisotopic Mass":252.17255}
{"CAS":"62-49-7","Substance Name":"Choline ion","IUPAC Name":"2-Hydroxy-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C5H14NO","SMILES":"C[N+](C)(C)CCO","InChI":"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1","InChIKey":"OEYIOHPDSNJKLS-UHFFFAOYSA-N","Average Mass":104.172,"Monoisotopic Mass":104.10699}
{"CAS":"538-93-2","Substance Name":"Isobutylbenzene","IUPAC Name":"(2-Methylpropyl)benzene","Molecular Formula":"C10H14","SMILES":"CC(C)CC1=CC=CC=C1","InChI":"InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3","InChIKey":"KXUHSQYYJYAXGZ-UHFFFAOYSA-N","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"12042-78-3","Substance Name":"Calcium aluminate","IUPAC Name":"Dicalcium dialuminoxane-1,1,3,3-tetrakis(olate)","Molecular Formula":"Al2Ca2O5","SMILES":"[Ca++].[Ca++].[O-][Al]([O-])O[Al]([O-])[O-]","InChI":"InChI=1S/2Al.2Ca.5O/q;;2*+2;;4*-1","InChIKey":"SZQKIMURETYSEU-UHFFFAOYSA-N","Average Mass":214.114,"Monoisotopic Mass":213.86283}
{"CAS":"32157-29-2","Substance Name":"Propanethial S-oxide","IUPAC Name":"1-(Oxo-lambda~4~-sulfanylidene)propane","Molecular Formula":"C3H6OS","SMILES":"CCC=S=O","InChI":"InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3","InChIKey":"BAZSXBOAXJLRNH-UHFFFAOYSA-N","Average Mass":90.14,"Monoisotopic Mass":90.01394}
{"CAS":"7790-98-9","Substance Name":"Ammonium perchlorate","IUPAC Name":"Ammonium perchlorate","Molecular Formula":"ClH4NO4","SMILES":"[NH4+].[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/ClHO4.H3N/c2-1(3,4)5;/h(H,2,3,4,5);1H3","InChIKey":"HHEFNVCDPLQQTP-UHFFFAOYSA-N","Average Mass":117.49,"Monoisotopic Mass":116.98288}
{"CAS":"22071-15-4","Substance Name":"Ketoprofen","IUPAC Name":"2-(3-Benzoylphenyl)propanoic acid","Molecular Formula":"C16H14O3","SMILES":"CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)","InChIKey":"DKYWVDODHFEZIM-UHFFFAOYSA-N","Average Mass":254.285,"Monoisotopic Mass":254.09429}
{"CAS":"NOCAS_1032200","Substance Name":"3-Hydroxy-16-methoxy-2,3-dihydrotabersonine","Molecular Formula":"C22H28N2O4","SMILES":"CC[C@@]12C[C@@](O)([C@@H]3NC4=C(C=CC(OC)=C4)[C@@]33CCN(CC=C1)[C@@H]23)C(=O)OC","InChI":"InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1","InChIKey":"MLIQIRKAHMVCDD-MMGCJVFTSA-N","Average Mass":384.476,"Monoisotopic Mass":384.20491}
{"CAS":"3779-11-1","Substance Name":"Xylindein","Molecular Formula":"C32H24O10","SMILES":"CCC[C@H]1CC2=C3OC4=CC(=O)C5=C6C(OC7=CC(=O)C(C(O)=C2C(=O)O1)=C3C7=C46)=C1C[C@H](CCC)OC(=O)C1=C5O","InChI":"InChI=1S/C32H24O10/c1-3-5-11-7-13-19(31(37)39-11)27(35)21-15(33)10-18-23-24-17(41-29(13)25(21)23)9-16(34)22-26(24)30(42-18)14-8-12(6-4-2)40-32(38)20(14)28(22)36/h9-12,35-36H,3-8H2,1-2H3/t11-,12-/m0/s1","InChIKey":"BZFKYROURDRMSO-RYUDHWBXSA-N","Average Mass":568.534,"Monoisotopic Mass":568.13695}
{"CAS":"576-19-2","Substance Name":"Biocytin","IUPAC Name":"N~6~-{5-[(3aR,6S,6aS)-2-Hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoyl}-L-lysine","Molecular Formula":"C16H28N4O4S","SMILES":"[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(O)=N2","InChI":"InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1","InChIKey":"BAQMYDQNMFBZNA-MNXVOIDGSA-N","Average Mass":372.48,"Monoisotopic Mass":372.18313}
{"CAS":"7084-24-4","Substance Name":"2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium chloride","Molecular Formula":"C21H21ClO11","SMILES":"[Cl-].OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1","InChIKey":"YTMNONATNXDQJF-UBNZBFALSA-N","Average Mass":484.84,"Monoisotopic Mass":484.07724}
{"CAS":"506-38-7","Substance Name":"Pentacosanoic acid","IUPAC Name":"Pentacosanoic acid","Molecular Formula":"C25H50O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)","InChIKey":"MWMPEAHGUXCSMY-UHFFFAOYSA-N","Average Mass":382.673,"Monoisotopic Mass":382.38108}
{"CAS":"302-22-7","Substance Name":"Chlormadinone acetate","IUPAC Name":"6-Chloro-3,20-dioxopregna-4,6-dien-17-yl acetate","Molecular Formula":"C23H29ClO4","SMILES":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1","InChIKey":"QMBJSIBWORFWQT-DFXBJWIESA-N","Average Mass":404.93,"Monoisotopic Mass":404.17544}
{"CAS":"98169-58-5","Substance Name":"17-Allyltestosterone","Molecular Formula":"C22H32O2","SMILES":"[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C22H32O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h4,14,17-19,24H,1,5-13H2,2-3H3/t17-,18+,19+,20+,21+,22+/m1/s1","InChIKey":"DFRQHISHXQPKMU-GUCLMQHLSA-N","Average Mass":328.496,"Monoisotopic Mass":328.24023}
{"CAS":"526-36-3","Substance Name":"Xylometazoline","IUPAC Name":"2-[(4-tert-Butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole","Molecular Formula":"C16H24N2","SMILES":"CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C","InChI":"InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)","InChIKey":"HUCJFAOMUPXHDK-UHFFFAOYSA-N","Average Mass":244.382,"Monoisotopic Mass":244.19395}
{"CAS":"142-16-5","Substance Name":"Bis(2-ethylhexyl) maleate","IUPAC Name":"Bis(2-ethylhexyl) (2Z)-but-2-enedioate","Molecular Formula":"C20H36O4","SMILES":"CCCCC(CC)COC(=O)\\C=C/C(=O)OCC(CC)CCCC","InChI":"InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13-","InChIKey":"ROPXFXOUUANXRR-YPKPFQOOSA-N","Average Mass":340.504,"Monoisotopic Mass":340.26136}
{"CAS":"17989-41-2","Substance Name":"sn-Glycerol 3-phosphate","IUPAC Name":"(2R)-2,3-Dihydroxypropyl dihydrogen phosphate","Molecular Formula":"C3H9O6P","SMILES":"OC[C@@H](O)COP(O)(O)=O","InChI":"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1","InChIKey":"AWUCVROLDVIAJX-GSVOUGTGSA-N","Average Mass":172.073,"Monoisotopic Mass":172.01368}
{"CAS":"90-41-5","Substance Name":"2-Biphenylamine","IUPAC Name":"[1,1'-Biphenyl]-2-amine","Molecular Formula":"C12H11N","SMILES":"NC1=C(C=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2","InChIKey":"TWBPWBPGNQWFSJ-UHFFFAOYSA-N","Average Mass":169.227,"Monoisotopic Mass":169.08915}
{"CAS":"7757-86-0","Substance Name":"Magnesium hydrogenorthophosphate","IUPAC Name":"Magnesium hydrogen phosphate","Molecular Formula":"HMgO4P","SMILES":"[Mg++].OP([O-])([O-])=O","InChI":"InChI=1S/Mg.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2","InChIKey":"MHJAJDCZWVHCPF-UHFFFAOYSA-L","Average Mass":120.283,"Monoisotopic Mass":119.94629}
{"CAS":"23873-85-0","Substance Name":"Proligestone","IUPAC Name":"(1R,4aR,4bR,10aR,10bS,12aS)-1-Acetyl-3-ethyl-10a,12a-dimethyl-1,5,6,9,10,10a,10b,11,12,12a-decahydro-3H-1,4a-ethanophenanthro[1,2-d][1,3]dioxin-8(4bH)-one","Molecular Formula":"C24H34O4","SMILES":"[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]3(CC[C@@]21OC(CC)O3)C(C)=O","InChI":"InChI=1S/C24H34O4/c1-5-20-27-23(15(2)25)12-13-24(28-20)19-7-6-16-14-17(26)8-10-21(16,3)18(19)9-11-22(23,24)4/h14,18-20H,5-13H2,1-4H3/t18-,19+,20?,21-,22+,23-,24+/m0/s1","InChIKey":"MQSDUYIXZDSLSZ-QSDCUGRSSA-N","Average Mass":386.532,"Monoisotopic Mass":386.24571}
{"CAS":"7789-67-5","Substance Name":"Tin tetrabromide","IUPAC Name":"Tetrabromostannane","Molecular Formula":"Br4Sn","SMILES":"Br[Sn](Br)(Br)Br","InChI":"InChI=1S/4BrH.Sn/h4*1H;/q;;;;+4/p-4","InChIKey":"LTSUHJWLSNQKIP-UHFFFAOYSA-J","Average Mass":438.326,"Monoisotopic Mass":435.57555}
{"CAS":"26020-55-3","Substance Name":"3-([1]Benzofuro[3,2-c][1]benzoxepin-6(12H)-ylidene)-N,N-dimethylpropan-1-amine","IUPAC Name":"3-([1]Benzofuro[3,2-c][1]benzoxepin-6(12H)-ylidene)-N,N-dimethylpropan-1-amine","Molecular Formula":"C21H21NO2","SMILES":"CN(C)CCC=C1C2=C(COC3=CC=CC=C13)C1=CC=CC=C1O2","InChI":"InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3","InChIKey":"VZVRZTZPHOHSCK-UHFFFAOYSA-N","Average Mass":319.404,"Monoisotopic Mass":319.15723}
{"CAS":"64754-90-1","Substance Name":"Ethene, homopolymer, chlorinated"}
{"CAS":"89-32-7","Substance Name":"1H,3H-Benzo(1,2-c:4,5-c')difuran-1,3,5,7-tetrone","IUPAC Name":"1H,3H-Benzo[1,2-c:4,5-c']difuran-1,3,5,7-tetrone","Molecular Formula":"C10H2O6","SMILES":"O=C1OC(=O)C2=CC3=C(C=C12)C(=O)OC3=O","InChI":"InChI=1S/C10H2O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-2H","InChIKey":"ANSXAPJVJOKRDJ-UHFFFAOYSA-N","Average Mass":218.12,"Monoisotopic Mass":217.98514}
{"CAS":"26973-24-0","Substance Name":"Ceftezole","IUPAC Name":"(6R,7R)-8-Oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-3-{[(1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C13H12N8O4S3","SMILES":"OC(=O)C1=C(CSC2=NN=CS2)CS[C@@H]2[C@H](NC(=O)CN3C=NN=N3)C(=O)N12","InChI":"InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1","InChIKey":"DZMVCVMFETWNIU-LDYMZIIASA-N","Average Mass":440.47,"Monoisotopic Mass":440.01436}
{"CAS":"13463-67-7","Substance Name":"Titanium dioxide","Molecular Formula":"O2Ti","SMILES":"[O--].[O--].[Ti++]","InChI":"InChI=1S/2O.Ti/q2*-2;+2","InChIKey":"LEMYXEJBSHBMSA-UHFFFAOYSA-N","Average Mass":79.866,"Monoisotopic Mass":79.93887}
{"CAS":"1937-89-9","Substance Name":"Butoxamine","IUPAC Name":"(1S,2R)-2-(tert-Butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol","Molecular Formula":"C15H25NO3","SMILES":"COC1=CC([C@H](O)[C@@H](C)NC(C)(C)C)=C(OC)C=C1","InChI":"InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3/t10-,14-/m1/s1","InChIKey":"TWUSDDMONZULSC-QMTHXVAHSA-N","Average Mass":267.369,"Monoisotopic Mass":267.18344}
{"CAS":"255-37-8","Substance Name":"1,4-Benzodioxin","IUPAC Name":"1,4-Benzodioxine","Molecular Formula":"C8H6O2","SMILES":"O1C=COC2=C1C=CC=C2","InChI":"InChI=1S/C8H6O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H","InChIKey":"HPARLNRMYDSBNO-UHFFFAOYSA-N","Average Mass":134.134,"Monoisotopic Mass":134.03678}
{"CAS":"959746-77-1","Substance Name":"A-836339","IUPAC Name":"N-[(2Z)-3-(2-Methoxyethyl)-4,5-dimethyl-1,3-thiazol-2(3H)-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide","Molecular Formula":"C16H26N2O2S","SMILES":"COCCN1C(C)=C(C)S\\C1=N/C(=O)C1C(C)(C)C1(C)C","InChI":"InChI=1S/C16H26N2O2S/c1-10-11(2)21-14(18(10)8-9-20-7)17-13(19)12-15(3,4)16(12,5)6/h12H,8-9H2,1-7H3/b17-14-","InChIKey":"JKGIMVBQKSRTGX-VKAVYKQESA-N","Average Mass":310.46,"Monoisotopic Mass":310.1715}
{"CAS":"544-76-3","Substance Name":"Hexadecane","IUPAC Name":"Hexadecane","Molecular Formula":"C16H34","SMILES":"CCCCCCCCCCCCCCCC","InChI":"InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChIKey":"DCAYPVUWAIABOU-UHFFFAOYSA-N","Average Mass":226.448,"Monoisotopic Mass":226.26605}
{"CAS":"148905-78-6","Substance Name":"Bexlosteride","IUPAC Name":"(4aR,10bR)-8-Chloro-4-methyl-1,4,4a,5,6,10b-hexahydrobenzo[f]quinolin-3(2H)-one","Molecular Formula":"C14H16ClNO","SMILES":"CN1[C@@H]2CCC3=C(C=CC(Cl)=C3)[C@H]2CCC1=O","InChI":"InChI=1/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/s2","InChIKey":"WQBIOEFDDDEARX-NVHKGDCHNA-N","Average Mass":249.74,"Monoisotopic Mass":249.09204}
{"CAS":"82834-16-0","Substance Name":"Perindopril","IUPAC Name":"(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxopentan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)","Molecular Formula":"C19H32N2O5","SMILES":"[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O","InChI":"InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1","InChIKey":"IPVQLZZIHOAWMC-QXKUPLGCSA-N","Average Mass":368.474,"Monoisotopic Mass":368.23112}
{"CAS":"531-75-9","Substance Name":"Esculin","IUPAC Name":"7-Hydroxy-2-oxo-2H-1-benzopyran-6-yl beta-D-glucopyranoside","Molecular Formula":"C15H16O9","SMILES":"OC[C@H]1O[C@@H](OC2=CC3=C(OC(=O)C=C3)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1","InChIKey":"XHCADAYNFIFUHF-TVKJYDDYSA-N","Average Mass":340.284,"Monoisotopic Mass":340.07943}
{"CAS":"469-81-8","Substance Name":"Morpheridine [INN:BAN:DCF]","IUPAC Name":"Ethyl 1-[2-(morpholin-4-yl)ethyl]-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C20H30N2O3","SMILES":"CCOC(=O)C1(CCN(CCN2CCOCC2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3","InChIKey":"JDEDMCKQPKGSAX-UHFFFAOYSA-N","Average Mass":346.471,"Monoisotopic Mass":346.22564}
{"CAS":"160707-69-7","Substance Name":"Apricitabine","IUPAC Name":"4-Amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2(1H)-one","Molecular Formula":"C8H11N3O3S","SMILES":"NC1=NC(=O)N(C=C1)[C@H]1CO[C@@H](CO)S1","InChI":"InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1","InChIKey":"RYMCFYKJDVMSIR-RNFRBKRXSA-N","Average Mass":229.25,"Monoisotopic Mass":229.05211}
{"CAS":"58-94-6","Substance Name":"Chlorothiazide","IUPAC Name":"6-Chloro-1,1-dioxo-1,2-dihydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C7H6ClN3O4S2","SMILES":"NS(=O)(=O)C1=CC2=C(C=C1Cl)N=CNS2(=O)=O","InChI":"InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)","InChIKey":"JBMKAUGHUNFTOL-UHFFFAOYSA-N","Average Mass":295.71,"Monoisotopic Mass":294.94883}
{"CAS":"149003-01-0","Substance Name":"Dexrazoxane hydrochloride","IUPAC Name":"4,4'-[(2S)-Propane-1,2-diyl]di(piperazine-2,6-dione)--hydrogen chloride (1/1)","Molecular Formula":"C11H17ClN4O4","SMILES":"Cl.C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1","InChI":"InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1","InChIKey":"BIFMNMPSIYHKDN-FJXQXJEOSA-N","Average Mass":304.73,"Monoisotopic Mass":304.09383}
{"CAS":"13814-75-0","Substance Name":"Molybdenum chloride oxide (MoCl4O)","IUPAC Name":"Tetrachlorido(oxido)molybdenum","Molecular Formula":"Cl4MoO","SMILES":"Cl[Mo](Cl)(Cl)(Cl)=O","InChI":"InChI=1S/4ClH.Mo.O/h4*1H;;/q;;;;+4;/p-4","InChIKey":"UYEGPKGLVUUIGD-UHFFFAOYSA-J","Average Mass":253.75,"Monoisotopic Mass":253.77573}
{"CAS":"993-02-2","Substance Name":"Manganese(3+) acetate","IUPAC Name":"Manganese(3+) triacetate","Molecular Formula":"C6H9MnO6","SMILES":"[Mn+3].CC([O-])=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/3C2H4O2.Mn/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3","InChIKey":"AHSBSUVHXDIAEY-UHFFFAOYSA-K","Average Mass":232.07,"Monoisotopic Mass":231.97796}
{"CAS":"475-25-2","Substance Name":"Hematein","IUPAC Name":"3,4,6a,10-Tetrahydroxy-6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9(6H)-one","Molecular Formula":"C16H12O6","SMILES":"OC1=CC2=C3C4=C(OCC3(O)CC2=CC1=O)C(O)=C(O)C=C4","InChI":"InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2","InChIKey":"HLUCICHZHWJHLL-UHFFFAOYSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"15179-32-5","Substance Name":"(OC-6-21)-Sulfur fluoride hypofluorite (SF5(FO))","IUPAC Name":"Pentafluoro(fluorooxy)-lambda~6~-sulfane","Molecular Formula":"F6OS","SMILES":"FOS(F)(F)(F)(F)F","InChI":"InChI=1S/F6OS/c1-7-8(2,3,4,5)6","InChIKey":"DGQBNDRZRZYTER-UHFFFAOYSA-N","Average Mass":162.05,"Monoisotopic Mass":161.9574}
{"CAS":"8006-28-8","Substance Name":"Soda lime"}
{"CAS":"119914-60-2","Substance Name":"Grepafloxacin","IUPAC Name":"1-Cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C19H22FN3O3","SMILES":"CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O","InChI":"InChI=1/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)","InChIKey":"AIJTTZAVMXIJGM-UHFFFAOYSA-N","Average Mass":359.401,"Monoisotopic Mass":359.16452}
{"CAS":"1054-88-2","Substance Name":"Spiroxatrine","IUPAC Name":"8-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one","Molecular Formula":"C22H25N3O3","SMILES":"O=C1NCN(C2=CC=CC=C2)C11CCN(CC2COC3=C(O2)C=CC=C3)CC1","InChI":"InChI=1/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)","InChIKey":"JVGBTTIJPBFLTE-UHFFFAOYSA-N","Average Mass":379.46,"Monoisotopic Mass":379.18959}
{"CAS":"1562338-42-4","Substance Name":"Branaplam","Molecular Formula":"C22H27N5O2","SMILES":"CC1(C)CC(CC(C)(C)N1)OC1=CC=C(N=N1)C1=C(O)C=C(C=C1)C1=CNN=C1","InChI":"InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)","InChIKey":"STWTUEAWRAIWJG-UHFFFAOYSA-N","Average Mass":393.491,"Monoisotopic Mass":393.21648}
{"CAS":"534-07-6","Substance Name":"1,3-Dichloropropanone","IUPAC Name":"1,3-Dichloropropan-2-one","Molecular Formula":"C3H4Cl2O","SMILES":"ClCC(=O)CCl","InChI":"InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2","InChIKey":"SUNMBRGCANLOEG-UHFFFAOYSA-N","Average Mass":126.96,"Monoisotopic Mass":125.96392}
{"CAS":"159634-47-6","Substance Name":"Ibutamoren","IUPAC Name":"1-(Methanesulfonyl)-1'-(2-methylalanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]","Molecular Formula":"C27H36N4O5S","SMILES":"CC(C)(N)C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N1CCC2(CN(C3=CC=CC=C23)S(C)(=O)=O)CC1","InChI":"InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1","InChIKey":"UMUPQWIGCOZEOY-JOCHJYFZSA-N","Average Mass":528.67,"Monoisotopic Mass":528.24064}
{"CAS":"22306-37-2","Substance Name":"Bismuth acetate","Molecular Formula":"C6H9BiO6","SMILES":"[Bi+3].CC([O-])=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/3C2H4O2.Bi/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3","InChIKey":"WKLWZEWIYUTZNJ-UHFFFAOYSA-K","Average Mass":386.112,"Monoisotopic Mass":386.02031}
{"CAS":"7226-23-5","Substance Name":"2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-","IUPAC Name":"1,3-Dimethyl-1,3-diazinan-2-one","Molecular Formula":"C6H12N2O","SMILES":"CN1CCCN(C)C1=O","InChI":"InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3","InChIKey":"GUVUOGQBMYCBQP-UHFFFAOYSA-N","Average Mass":128.175,"Monoisotopic Mass":128.09496}
{"CAS":"1308-14-1","Substance Name":"Chromium trihydroxide","IUPAC Name":"Chromium(3+) trihydroxide","Molecular Formula":"CrH3O3","SMILES":"O[Cr](O)O","InChI":"InChI=1S/Cr.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"VQWFNAGFNGABOH-UHFFFAOYSA-K","Average Mass":103.017,"Monoisotopic Mass":102.94872}
{"CAS":"25654-31-3","Substance Name":"Cannabigerol","IUPAC Name":"2-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-5-pentylbenzene-1,3-diol","Molecular Formula":"C21H32O2","SMILES":"CCCCCC1=CC(O)=C(C\\C=C(/C)CCC=C(C)C)C(O)=C1","InChI":"InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+","InChIKey":"QXACEHWTBCFNSA-SFQUDFHCSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"25448-04-8","Substance Name":"Tetrahydroquinoline","IUPAC Name":"3,4,7,8-Tetrahydroquinoline","Molecular Formula":"C9H11N","SMILES":"C1CC2=C(CCC=N2)C=C1","InChI":"InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1,4,7H,2-3,5-6H2","InChIKey":"UXUBCFFIVUBNOJ-UHFFFAOYSA-N","Average Mass":133.194,"Monoisotopic Mass":133.08915}
{"CAS":"3391-86-4","Substance Name":"1-Octen-3-ol","IUPAC Name":"Oct-1-en-3-ol","Molecular Formula":"C8H16O","SMILES":"CCCCCC(O)C=C","InChI":"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3","InChIKey":"VSMOENVRRABVKN-UHFFFAOYSA-N","Average Mass":128.215,"Monoisotopic Mass":128.12011}
{"CAS":"125-24-6","Substance Name":"2-(3,6-Dihydroxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-2-yl)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol","IUPAC Name":"2-(3,6alpha-Dihydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-2-yl)-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-3,6alpha-diol","Molecular Formula":"C34H36N2O6","SMILES":"[H][C@@]12OC3=C(O)C(=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O)C1=CC2=C3C(O[C@@]4([H])[C@@H](O)C=C[C@@]5([H])[C@@]([H])(C2)N(C)CC[C@]345)=C1O","InChI":"InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1","InChIKey":"FOJYFDFNGPRXDR-SQILNHJXSA-N","Average Mass":568.67,"Monoisotopic Mass":568.25734}
{"CAS":"587023-54-9","Substance Name":"AM-4030","Molecular Formula":"C27H42O4","SMILES":"[H][C@@]12C[C@H](CO)CC[C@@]1([H])[C@@](C)(OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC)\\C=C\\CO","InChI":"InChI=1S/C27H42O4/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h9,13,16-17,19,21-22,28-30H,5-8,10-12,14-15,18H2,1-4H3/b13-9+/t19-,21-,22-,27+/m1/s1","InChIKey":"SYKOWCSKDYZBIL-BKTWVJDESA-N","Average Mass":430.629,"Monoisotopic Mass":430.30831}
{"CAS":"146-22-5","Substance Name":"Nitrazepam","IUPAC Name":"7-Nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H11N3O3","SMILES":"[O-][N+](=O)C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1","InChI":"InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)","InChIKey":"KJONHKAYOJNZEC-UHFFFAOYSA-N","Average Mass":281.271,"Monoisotopic Mass":281.08004}
{"CAS":"15662-33-6","Substance Name":"Ryanodine","IUPAC Name":"(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-Hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate","Molecular Formula":"C25H35NO9","SMILES":"CC(C)[C@@]1(O)[C@@H](OC(=O)C2=CC=CN2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C","InChI":"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1","InChIKey":"JJSYXNQGLHBRRK-SFEDZAPPSA-N","Average Mass":493.553,"Monoisotopic Mass":493.23118}
{"CAS":"98048-97-6","Substance Name":"Fosinopril","IUPAC Name":"(4S)-4-Cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-proline","Molecular Formula":"C30H46NO7P","SMILES":"CCC(=O)OC(OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C","InChI":"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1","InChIKey":"BIDNLKIUORFRQP-FKDWWROVSA-N","Average Mass":563.672,"Monoisotopic Mass":563.30119}
{"CAS":"583-93-7","Substance Name":"2,6-Diaminoheptanedioic acid","IUPAC Name":"2,6-Diaminoheptanedioic acid","Molecular Formula":"C7H14N2O4","SMILES":"NC(CCCC(N)C(O)=O)C(O)=O","InChI":"InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)","InChIKey":"GMKMEZVLHJARHF-UHFFFAOYSA-N","Average Mass":190.199,"Monoisotopic Mass":190.09536}
{"CAS":"13454-94-9","Substance Name":"Cerium(III) sulfate","IUPAC Name":"Cerium(3+) sulfate (2/3)","Molecular Formula":"Ce2O12S3","SMILES":"[Ce+3].[Ce+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Ce.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6","InChIKey":"OZECDDHOAMNMQI-UHFFFAOYSA-H","Average Mass":568.4,"Monoisotopic Mass":567.66607}
{"CAS":"63779-89-5","Substance Name":"1-(4-Butyl-2,5-dimethoxyphenyl)propan-2-amine","IUPAC Name":"1-(4-Butyl-2,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C15H25NO2","SMILES":"CCCCC1=CC(OC)=C(CC(C)N)C=C1OC","InChI":"InChI=1/C15H25NO2/c1-5-6-7-12-9-15(18-4)13(8-11(2)16)10-14(12)17-3/h9-11H,5-8,16H2,1-4H3","InChIKey":"NGVDYAULSQKEGW-UHFFFAOYSA-N","Average Mass":251.37,"Monoisotopic Mass":251.18853}
{"CAS":"2013-12-9","Substance Name":"(2R)-2-Aminopentanoic acid","IUPAC Name":"D-Norvaline","Molecular Formula":"C5H11NO2","SMILES":"[H][C@@](N)(CCC)C(O)=O","InChI":"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1","InChIKey":"SNDPXSYFESPGGJ-SCSAIBSYSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"577778-58-6","Substance Name":"Topiroxostat","IUPAC Name":"4-[5-(Pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile","Molecular Formula":"C13H8N6","SMILES":"N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1","InChI":"InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)","InChIKey":"UBVZQGOVTLIHLH-UHFFFAOYSA-N","Average Mass":248.249,"Monoisotopic Mass":248.08104}
{"CAS":"NOCAS_1045754","Substance Name":"Nitrosyl-O-hydroxide","Molecular Formula":"HNO2","SMILES":"NOO","InChI":"InChI=1S/HNO2/c1-3-2/h2H","InChIKey":"YSVOEFLTELYJNZ-UHFFFAOYSA-N","Average Mass":47.013,"Monoisotopic Mass":47.00073}
{"CAS":"93465-07-7","Substance Name":"2H-Inden-2-one","IUPAC Name":"2H-Inden-2-one","Molecular Formula":"C9H6O","SMILES":"O=C1C=C2C=CC=CC2=C1","InChI":"InChI=1S/C9H6O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-6H","InChIKey":"UQUWSELRIJLNNT-UHFFFAOYSA-N","Average Mass":130.146,"Monoisotopic Mass":130.04187}
{"CAS":"7789-16-4","Substance Name":"Caesium bisulfate","Molecular Formula":"CsHO4S","SMILES":"[Cs+].OS([O-])(=O)=O","InChI":"InChI=1S/Cs.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1","InChIKey":"MEAHOQPOZNHISZ-UHFFFAOYSA-M","Average Mass":229.97,"Monoisotopic Mass":229.86501}
{"CAS":"193275-84-2","Substance Name":"Lonafarnib","IUPAC Name":"4-(2-{4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide","Molecular Formula":"C27H31Br2ClN4O2","SMILES":"NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2C3=C(CCC4=C2C(Br)=CC(Cl)=C4)C=C(Br)C=N3)CC1","InChI":"InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1","InChIKey":"DHMTURDWPRKSOA-RUZDIDTESA-N","Average Mass":638.83,"Monoisotopic Mass":636.05023}
{"CAS":"317318-84-6","Substance Name":"{4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid","IUPAC Name":"{4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid","Molecular Formula":"C21H17F4NO3S2","SMILES":"CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C(F)=C1)C(F)(F)F","InChI":"InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)","InChIKey":"HWVNEWGKWRGSRK-UHFFFAOYSA-N","Average Mass":471.48,"Monoisotopic Mass":471.0586}
{"CAS":"NOCAS_1015607","Substance Name":"Ferrogedrite"}
{"CAS":"189744-46-5","Substance Name":"2-Methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyrimidin-4-amine","Molecular Formula":"C17H20N4","SMILES":"CC1=NC(N)=C(CN2CCC(=CC2)C2=CC=CC=C2)C=N1","InChI":"InChI=1S/C17H20N4/c1-13-19-11-16(17(18)20-13)12-21-9-7-15(8-10-21)14-5-3-2-4-6-14/h2-7,11H,8-10,12H2,1H3,(H2,18,19,20)","InChIKey":"KABDATZAOUSYES-UHFFFAOYSA-N","Average Mass":280.375,"Monoisotopic Mass":280.1688}
{"CAS":"136816-75-6","Substance Name":"Atevirdine","IUPAC Name":"{4-[3-(Ethylamino)pyridin-2-yl]piperazin-1-yl}(5-methoxy-1H-indol-2-yl)methanone","Molecular Formula":"C21H25N5O2","SMILES":"CCNC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(OC)=C2","InChI":"InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3","InChIKey":"UCPOMLWZWRTIAA-UHFFFAOYSA-N","Average Mass":379.464,"Monoisotopic Mass":379.20083}
{"CAS":"1032568-63-0","Substance Name":"Copanlisib","IUPAC Name":"2-Amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide","Molecular Formula":"C23H28N8O4","SMILES":"COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21","InChI":"InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)","InChIKey":"PZBCKZWLPGJMAO-UHFFFAOYSA-N","Average Mass":480.529,"Monoisotopic Mass":480.22335}
{"CAS":"8002-31-1","Substance Name":"Cocoa butter"}
{"CAS":"253-14-5","Substance Name":"twistane","IUPAC Name":"Tricyclo[4.4.0.0~3,8~]decane","Molecular Formula":"C10H16","SMILES":"[H]C12CCC3([H])CC1([H])CCC3([H])C2","InChI":"InChI=1S/C10H16/c1-2-8-6-9-3-4-10(8)5-7(1)9/h7-10H,1-6H2","InChIKey":"AEVSQVUUXPSWPL-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"100427-26-7","Substance Name":"Lercanidipine","IUPAC Name":"1-[(3,3-Diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C36H41N3O6","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3","InChIKey":"ZDXUKAKRHYTAKV-UHFFFAOYSA-N","Average Mass":611.739,"Monoisotopic Mass":611.29954}
{"CAS":"NOCAS_1027583","Substance Name":"4,4'-Difluoro-3'-[8-fluoro-7-(2-hydroxy-2-propanyl)imidazo[1,2-a]pyridin-3-yl]-2-biphenylcarbonitrile","Molecular Formula":"C23H16F3N3O","SMILES":"CC(C)(O)C1=C(F)C2=NC=C(N2C=C1)C1=CC(=CC=C1F)C1=CC=C(F)C=C1C#N","InChI":"InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)17-10-13(3-6-19(17)25)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3","InChIKey":"VLFITPUZJCLTFQ-UHFFFAOYSA-N","Average Mass":407.396,"Monoisotopic Mass":407.12455}
{"CAS":"500-22-1","Substance Name":"3-Pyridinecarboxaldehyde","IUPAC Name":"Pyridine-3-carbaldehyde","Molecular Formula":"C6H5NO","SMILES":"O=CC1=CC=CN=C1","InChI":"InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H","InChIKey":"QJZUKDFHGGYHMC-UHFFFAOYSA-N","Average Mass":107.112,"Monoisotopic Mass":107.03711}
{"CAS":"652-37-9","Substance Name":"Acefylline","IUPAC Name":"(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid","Molecular Formula":"C9H10N4O4","SMILES":"CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)","InChIKey":"HCYFGRCYSCXKNQ-UHFFFAOYSA-N","Average Mass":238.203,"Monoisotopic Mass":238.0702}
{"CAS":"38681-90-2","Substance Name":"Echitamidine","IUPAC Name":"Methyl (4S,19S)-19-hydroxy-2,16-didehydrocuran-17-oate","Molecular Formula":"C20H24N2O3","SMILES":"[H][C@]12C[C@]3([H])C(C(=O)OC)=C4NC5=CC=CC=C5[C@]14CCN2C[C@@]3([H])[C@H](C)O","InChI":"InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13-,16-,20+/m0/s1","InChIKey":"DWLJVOJBWLYMJO-AXRAJECPSA-N","Average Mass":340.423,"Monoisotopic Mass":340.17869}
{"CAS":"79484-75-6","Substance Name":"Eleutheroside D","Molecular Formula":"C34H46O18","SMILES":"COC1=CC(=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@@H]2[C@@H]1CO[C@@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1","InChI":"InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29-,30-,33+,34+/m1/s1","InChIKey":"FFDULTAFAQRACT-LHJOJEKWSA-N","Average Mass":742.724,"Monoisotopic Mass":742.26842}
{"CAS":"19086-75-0","Substance Name":"Castalin","Molecular Formula":"C27H20O18","SMILES":"OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=C(O)C(O)=C2O)C2=C4C(=O)OC(C(O)C4=C(O)C(O)=C2O)C(OC3=O)C1O","InChI":"InChI=1/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2","InChIKey":"PPUHUWSVCUJGTD-UHFFFAOYNA-N","Average Mass":632.439,"Monoisotopic Mass":632.06496}
{"CAS":"74559-85-6","Substance Name":"Zenazocine","IUPAC Name":"Methanesulfonic acid--1-[(2R,6S,11R)-8-hydroxy-3,6,11-trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-11-yl]-6-methylheptan-3-one (1/1)","Molecular Formula":"C24H39NO5S","SMILES":"CS(O)(=O)=O.[H][C@]12CC3=C(C=C(O)C=C3)[C@](C)(CCN1C)[C@@]2(C)CCC(=O)CCC(C)C","InChI":"InChI=1S/C23H35NO2.CH4O3S/c1-16(2)6-8-18(25)10-11-23(4)21-14-17-7-9-19(26)15-20(17)22(23,3)12-13-24(21)5;1-5(2,3)4/h7,9,15-16,21,26H,6,8,10-14H2,1-5H3;1H3,(H,2,3,4)/t21-,22+,23+;/m1./s1","InChIKey":"GLJVRAXBUACXBP-FMVQVTEISA-N","Average Mass":453.64,"Monoisotopic Mass":453.25489}
{"CAS":"517-60-2","Substance Name":"Mellitic acid","IUPAC Name":"Benzene-1,2,3,4,5,6-hexacarboxylic acid","Molecular Formula":"C12H6O12","SMILES":"OC(=O)C1=C(C(O)=O)C(C(O)=O)=C(C(O)=O)C(C(O)=O)=C1C(O)=O","InChI":"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)","InChIKey":"YDSWCNNOKPMOTP-UHFFFAOYSA-N","Average Mass":342.168,"Monoisotopic Mass":341.98593}
{"CAS":"88069-67-4","Substance Name":"Pilsicainide","IUPAC Name":"N-(2,6-Dimethylphenyl)-2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetamide","Molecular Formula":"C17H24N2O","SMILES":"CC1=CC=CC(C)=C1NC(=O)CC12CCCN1CCC2","InChI":"InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)","InChIKey":"BCQTVJKBTWGHCX-UHFFFAOYSA-N","Average Mass":272.392,"Monoisotopic Mass":272.18886}
{"CAS":"777857-86-0","Substance Name":"Carasinol B","IUPAC Name":"(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-4-[(2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro[3,4'-bi-1-benzofuran]-6,6'-diol","Molecular Formula":"C56H44O13","SMILES":"OC1=CC=C(C=C1)[C@H]1O[C@H]([C@@H]([C@@H]1C1=CC(O)=CC(O)=C1)C1=CC(O)=CC2=C1[C@@H]([C@H](O2)C1=CC=C(O)C=C1)C1=CC(O)=CC2=C1[C@H]([C@@H](O2)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-26,47-48,51-66H/t47-,48+,51-,52+,53+,54-,55-,56+/m1/s1","InChIKey":"RAUCCLKIJHMTND-HFRYPGABSA-N","Average Mass":924.955,"Monoisotopic Mass":924.27819}
{"CAS":"81732-65-2","Substance Name":"Bambuterol","IUPAC Name":"5-[2-(tert-Butylamino)-1-hydroxyethyl]-1,3-phenylene bis(dimethylcarbamate)","Molecular Formula":"C18H29N3O5","SMILES":"CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C","InChI":"InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3","InChIKey":"ANZXOIAKUNOVQU-UHFFFAOYSA-N","Average Mass":367.446,"Monoisotopic Mass":367.21072}
{"CAS":"117271-76-8","Substance Name":"Cyclobis(paraquat-p-phenylene)","Molecular Formula":"C36H32N4","SMILES":"C1C2=CC=C(C[N+]3=CC=C(C=C3)C3=CC=[N+](CC4=CC=C(C[N+]5=CC=C(C=C5)C5=CC=[N+]1C=C5)C=C4)C=C3)C=C2","InChI":"InChI=1S/C36H32N4/c1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34/h1-24H,25-28H2/q+4","InChIKey":"URORLZXVTFVIPS-UHFFFAOYSA-N","Average Mass":520.678,"Monoisotopic Mass":520.2605}
{"CAS":"3878-45-3","Substance Name":"Phosphine sulfide, triphenyl-","IUPAC Name":"Triphenyl(sulfanylidene)-lambda~5~-phosphane","Molecular Formula":"C18H15PS","SMILES":"S=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"VYNGFCUGSYEOOZ-UHFFFAOYSA-N","Average Mass":294.35,"Monoisotopic Mass":294.06321}
{"CAS":"523-98-8","Substance Name":"9-(5-O-Phosphonopentofuranosyl)-9H-purine-2,6-bis(olate)","IUPAC Name":"9-(5-O-Phosphonopentofuranosyl)-9H-purine-2,6-bis(olate)","Molecular Formula":"C10H11N4O9P","SMILES":"OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C1N=C([O-])N=C2[O-]","InChI":"InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2","InChIKey":"DCTLYFZHFGENCW-UHFFFAOYSA-L","Average Mass":362.192,"Monoisotopic Mass":362.02746}
{"CAS":"1369852-71-0","Substance Name":"Lotilaner","Molecular Formula":"C20H14Cl3F6N3O3S","SMILES":"CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F","InChI":"InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1","InChIKey":"HDKWFBCPLKNOCK-SFHVURJKSA-N","Average Mass":596.75,"Monoisotopic Mass":594.97257}
{"CAS":"7550-35-8","Substance Name":"Lithium bromide","IUPAC Name":"Lithium bromide","Molecular Formula":"BrLi","SMILES":"[Li]Br","InChI":"InChI=1S/BrH.Li/h1H;/q;+1/p-1","InChIKey":"AMXOYNBUYSYVKV-UHFFFAOYSA-M","Average Mass":86.84,"Monoisotopic Mass":85.93434}
{"CAS":"84954-92-7","Substance Name":"Rosavin","Molecular Formula":"C20H28O10","SMILES":"O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC\\C=C\\C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1","InChIKey":"RINHYCZCUGCZAJ-IPXOVKFZSA-N","Average Mass":428.434,"Monoisotopic Mass":428.16825}
{"CAS":"865-49-6","Substance Name":"Deuterochloroform","IUPAC Name":"Trichloro(~2~H)methane","Molecular Formula":"CDCl3","SMILES":"[2H]C(Cl)(Cl)Cl","InChI":"InChI=1S/CHCl3/c2-1(3)4/h1H/i1D","InChIKey":"HEDRZPFGACZZDS-MICDWDOJSA-N","Average Mass":120.38,"Monoisotopic Mass":118.92066}
{"CAS":"1423-97-8","Substance Name":"beta-Dihydroequilenin","IUPAC Name":"Estra-1,3,5(10),6,8-pentaene-3,17beta-diol","Molecular Formula":"C18H20O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CCC1=C2C=CC2=C1C=CC(O)=C2","InChI":"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17-,18-/m0/s1","InChIKey":"RYWZPRVUQHMJFF-BZSNNMDCSA-N","Average Mass":268.356,"Monoisotopic Mass":268.14633}
{"CAS":"3484-65-9","Substance Name":"N-{2-[(2-Amino-2-carboxyethyl)amino]-2-carboxyethyl}aspartic acid","IUPAC Name":"N-[(2R)-2-{[(2R)-2-Amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid","Molecular Formula":"C10H17N3O8","SMILES":"[H][C@@](N)(CN[C@]([H])(CN[C@@]([H])(CC(O)=O)C(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5+,6-/m1/s1","InChIKey":"XFTWUNOVBCHBJR-NGJCXOISSA-N","Average Mass":307.259,"Monoisotopic Mass":307.10156}
{"CAS":"40431-64-9","Substance Name":"Dexmethylphenidate","IUPAC Name":"Methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate","Molecular Formula":"C14H19NO2","SMILES":"[H][C@@]1(CCCCN1)[C@H](C(=O)OC)C1=CC=CC=C1","InChI":"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1","InChIKey":"DUGOZIWVEXMGBE-CHWSQXEVSA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"5633-18-1","Substance Name":"Melengestrol","IUPAC Name":"17-Hydroxy-6-methyl-16-methylidenepregna-4,6-diene-3,20-dione","Molecular Formula":"C23H30O3","SMILES":"CC(=O)[C@@]1(O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18+,20+,21-,22+,23+/m1/s1","InChIKey":"OKHAOBQKCCIRLO-IBVJIVQJSA-N","Average Mass":354.49,"Monoisotopic Mass":354.21949}
{"CAS":"172906-90-0","Substance Name":"1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)propyl]piperazine","IUPAC Name":"1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine","Molecular Formula":"C24H38N2O","SMILES":"COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1","InChI":"InChI=1/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3","InChIKey":"PHRCDWVPTULQMT-UHFFFAOYSA-N","Average Mass":370.581,"Monoisotopic Mass":370.29841}
{"CAS":"85-41-6","Substance Name":"Phthalimide","IUPAC Name":"1H-Isoindole-1,3(2H)-dione","Molecular Formula":"C8H5NO2","SMILES":"O=C1NC(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)","InChIKey":"XKJCHHZQLQNZHY-UHFFFAOYSA-N","Average Mass":147.133,"Monoisotopic Mass":147.03203}
{"CAS":"115-77-5","Substance Name":"Pentaerythritol","IUPAC Name":"2,2-Bis(hydroxymethyl)propane-1,3-diol","Molecular Formula":"C5H12O4","SMILES":"OCC(CO)(CO)CO","InChI":"InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2","InChIKey":"WXZMFSXDPGVJKK-UHFFFAOYSA-N","Average Mass":136.147,"Monoisotopic Mass":136.07356}
{"CAS":"116-16-5","Substance Name":"1,1,1,3,3,3-Hexachloro-2-propanone","IUPAC Name":"Hexachloropropan-2-one","Molecular Formula":"C3Cl6O","SMILES":"ClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl","InChI":"InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9","InChIKey":"DOJXGHGHTWFZHK-UHFFFAOYSA-N","Average Mass":264.73,"Monoisotopic Mass":261.80803}
{"CAS":"123-08-0","Substance Name":"p-Hydroxybenzaldehyde","IUPAC Name":"4-Hydroxybenzaldehyde","Molecular Formula":"C7H6O2","SMILES":"OC1=CC=C(C=O)C=C1","InChI":"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","InChIKey":"RGHHSNMVTDWUBI-UHFFFAOYSA-N","Average Mass":122.123,"Monoisotopic Mass":122.03678}
{"CAS":"87-40-1","Substance Name":"Benzene, 1,3,5-trichloro-2-methoxy-","IUPAC Name":"1,3,5-Trichloro-2-methoxybenzene","Molecular Formula":"C7H5Cl3O","SMILES":"COC1=C(Cl)C=C(Cl)C=C1Cl","InChI":"InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3","InChIKey":"WCVOGSZTONGSQY-UHFFFAOYSA-N","Average Mass":211.47,"Monoisotopic Mass":209.9406}
{"CAS":"101831-36-1","Substance Name":"[2-Chloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl](4-chlorophenyl)acetonitrile","IUPAC Name":"[2-Chloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl](4-chlorophenyl)acetonitrile","Molecular Formula":"C17H10Cl2N4O2","SMILES":"ClC1=CC=C(C=C1)C(C#N)C1=CC=C(C=C1Cl)N1N=CC(=O)NC1=O","InChI":"InChI=1/C17H10Cl2N4O2/c18-11-3-1-10(2-4-11)14(8-20)13-6-5-12(7-15(13)19)23-17(25)22-16(24)9-21-23/h1-7,9,14H,(H,22,24,25)","InChIKey":"QUUTUGLQZLNABV-UHFFFAOYSA-N","Average Mass":373.19,"Monoisotopic Mass":372.01808}
{"CAS":"117-10-2","Substance Name":"Danthron","IUPAC Name":"1,8-Dihydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O4","SMILES":"OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O","InChI":"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H","InChIKey":"QBPFLULOKWLNNW-UHFFFAOYSA-N","Average Mass":240.214,"Monoisotopic Mass":240.04226}
{"CAS":"464-07-3","Substance Name":"Pinacolyl alcohol","IUPAC Name":"3,3-Dimethylbutan-2-ol","Molecular Formula":"C6H14O","SMILES":"CC(O)C(C)(C)C","InChI":"InChI=1/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3","InChIKey":"DFOXKPDFWGNLJU-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"539-15-1","Substance Name":"Hordenine","IUPAC Name":"4-[2-(Dimethylamino)ethyl]phenol","Molecular Formula":"C10H15NO","SMILES":"CN(C)CCC1=CC=C(O)C=C1","InChI":"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3","InChIKey":"KUBCEEMXQZUPDQ-UHFFFAOYSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"80-03-5","Substance Name":"Acediasulfone","IUPAC Name":"N-[4-(4-Aminobenzene-1-sulfonyl)phenyl]glycine","Molecular Formula":"C14H14N2O4S","SMILES":"NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCC(O)=O)C=C1","InChI":"InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)","InChIKey":"FKKUMFTYSTZUJG-UHFFFAOYSA-N","Average Mass":306.34,"Monoisotopic Mass":306.06743}
{"CAS":"624-67-9","Substance Name":"2-Propynal","IUPAC Name":"Prop-2-ynal","Molecular Formula":"C3H2O","SMILES":"O=CC#C","InChI":"InChI=1S/C3H2O/c1-2-3-4/h1,3H","InChIKey":"IJNJLGFTSIAHEA-UHFFFAOYSA-N","Average Mass":54.048,"Monoisotopic Mass":54.01056}
{"CAS":"7632-51-1","Substance Name":"Vanadium chloride (VCl4), (T-4)-","IUPAC Name":"Vanadium(4+) tetrachloride","Molecular Formula":"Cl4V","SMILES":"Cl[V](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.V/h4*1H;/q;;;;+4/p-4","InChIKey":"JTJFQBNJBPPZRI-UHFFFAOYSA-J","Average Mass":192.74,"Monoisotopic Mass":190.81937}
{"CAS":"3618-05-1","Substance Name":"Diazene","IUPAC Name":"Diazene","Molecular Formula":"H2N2","SMILES":"N=N","InChI":"InChI=1S/H2N2/c1-2/h1-2H","InChIKey":"RAABOESOVLLHRU-UHFFFAOYSA-N","Average Mass":30.03,"Monoisotopic Mass":30.0218}
{"CAS":"22244-13-9","Substance Name":"Ethyl Green cation","IUPAC Name":"[4-([4-(Dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium","Molecular Formula":"C27H35N3","SMILES":"CC[N+](C)(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C","InChI":"InChI=1S/C27H35N3/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5/h9-20H,8H2,1-7H3/q+2","InChIKey":"ZRJYQNPSWSGCMS-UHFFFAOYSA-N","Average Mass":401.597,"Monoisotopic Mass":401.282}
{"CAS":"25583-20-4","Substance Name":"Titanium nitride (TiN)","IUPAC Name":"Nitridotitanium","Molecular Formula":"NTi","SMILES":"N#[Ti]","InChI":"InChI=1S/N.Ti","InChIKey":"NRTOMJZYCJJWKI-UHFFFAOYSA-N","Average Mass":61.874,"Monoisotopic Mass":61.95102}
{"CAS":"100-53-8","Substance Name":"Benzenemethanethiol","IUPAC Name":"Phenylmethanethiol","Molecular Formula":"C7H8S","SMILES":"SCC1=CC=CC=C1","InChI":"InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChIKey":"UENWRTRMUIOCKN-UHFFFAOYSA-N","Average Mass":124.2,"Monoisotopic Mass":124.03467}
{"CAS":"101-10-0","Substance Name":"2-(m-Chlorophenoxy)propionic acid","IUPAC Name":"2-(3-Chlorophenoxy)propanoic acid","Molecular Formula":"C9H9ClO3","SMILES":"CC(OC1=CC(Cl)=CC=C1)C(O)=O","InChI":"InChI=1/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)","InChIKey":"YNTJKQDWYXUTLZ-UHFFFAOYSA-N","Average Mass":200.62,"Monoisotopic Mass":200.02402}
{"CAS":"90-65-3","Substance Name":"Penicillic acid","IUPAC Name":"3-Methoxy-5-methyl-4-oxohexa-2,5-dienoic acid","Molecular Formula":"C8H10O4","SMILES":"COC(=CC(O)=O)C(=O)C(C)=C","InChI":"InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)","InChIKey":"VOUGEZYPVGAPBB-UHFFFAOYSA-N","Average Mass":170.164,"Monoisotopic Mass":170.05791}
{"CAS":"83784-21-8","Substance Name":"Menabitan","IUPAC Name":"5,5-Dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-[1]benzopyrano[4,3-c]pyridin-10-yl 2-methyl-4-(2-methylpiperidin-1-yl)butanoate","Molecular Formula":"C37H56N2O3","SMILES":"CCCCCC(C)C(C)C1=CC(OC(=O)C(C)CCN2CCCCC2C)=C2C(OC(C)(C)C3=C2CN(CC#C)CC3)=C1","InChI":"InChI=1/C37H56N2O3/c1-9-11-12-15-26(3)29(6)30-23-33(41-36(40)27(4)17-22-39-20-14-13-16-28(39)5)35-31-25-38(19-10-2)21-18-32(31)37(7,8)42-34(35)24-30/h2,23-24,26-29H,9,11-22,25H2,1,3-8H3","InChIKey":"ZWLPJYVIMWAEDC-UHFFFAOYSA-N","Average Mass":576.866,"Monoisotopic Mass":576.42909}
{"CAS":"65967-20-6","Substance Name":"Gigactonine","IUPAC Name":"20-Ethyl-4-(hydroxymethyl)-6beta,14beta,16beta-trimethoxyaconitane-1alpha,7,8-triol","Molecular Formula":"C24H39NO7","SMILES":"[H]C1(OC)[C@@H]2C[C@]3([H])[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@]33C1N(CC)C[C@]2(CO)CC[C@@H]3O","InChI":"InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(27)23-13-8-12-14(30-2)9-22(28,16(13)17(12)31-3)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18-,19+,20?,21+,22-,23+,24-/m1/s1","InChIKey":"DKODPYKVVJKLFU-HFHZHQIESA-N","Average Mass":453.576,"Monoisotopic Mass":453.27265}
{"CAS":"77944-88-8","Substance Name":"Dilithium 6-amino-2-(hydrazinylcarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate","IUPAC Name":"Dilithium 6-amino-2-(hydrazinecarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate","Molecular Formula":"C13H8Li2N4O9S2","SMILES":"[Li+].[Li+].NNC(=O)N1C(=O)C2=CC(=CC3=C2C(=CC(=C3N)S([O-])(=O)=O)C1=O)S([O-])(=O)=O","InChI":"InChI=1S/C13H10N4O9S2.2Li/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15;;/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2","InChIKey":"DLBFLQKQABVKGT-UHFFFAOYSA-L","Average Mass":442.23,"Monoisotopic Mass":442.00528}
{"CAS":"2620-63-5","Substance Name":"2-Acetamidoacetamide","Molecular Formula":"C4H8N2O2","SMILES":"CC(=O)NCC(N)=O","InChI":"InChI=1S/C4H8N2O2/c1-3(7)6-2-4(5)8/h2H2,1H3,(H2,5,8)(H,6,7)","InChIKey":"WQELDIQOHGAHEM-UHFFFAOYSA-N","Average Mass":116.12,"Monoisotopic Mass":116.05858}
{"CAS":"17156-88-6","Substance Name":"1,2-Dimethyldiborane","Molecular Formula":"C2H10B2","SMILES":"[H]BC.[H]BC","InChI":"InChI=1S/2CH5B/c2*1-2/h2*2H2,1H3","InChIKey":"OQSAUAUDVHDETH-UHFFFAOYSA-N","Average Mass":55.72,"Monoisotopic Mass":56.09686}
{"CAS":"561-20-6","Substance Name":"Cacotheline","IUPAC Name":"[(4S,12S,13R,14S,19R,21S)-9-Nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0~4,12~.0~4,21~.0~5,10~.0~13,19~]docosa-5,9,17-trien-14-yl]acetic acid (non-preferred name)","Molecular Formula":"C21H21N3O7","SMILES":"[H][C@]12C[C@@]3([H])C4=CCO[C@@H](CC(O)=O)[C@@]3([H])[C@]3([H])NC5=C(C(=O)C(=O)C=C5[C@]13CCN2C4)[N+]([O-])=O","InChI":"InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1","InChIKey":"IVEMPCACOMNRGI-OFDJEBHLSA-N","Average Mass":427.413,"Monoisotopic Mass":427.13795}
{"CAS":"1453-82-3","Substance Name":"Isonicotinamide","IUPAC Name":"Pyridine-4-carboxamide","Molecular Formula":"C6H6N2O","SMILES":"NC(=O)C1=CC=NC=C1","InChI":"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)","InChIKey":"VFQXVTODMYMSMJ-UHFFFAOYSA-N","Average Mass":122.127,"Monoisotopic Mass":122.04801}
{"CAS":"131575-04-7","Substance Name":"14-Ethoxymetopon","IUPAC Name":"14-Ethoxy-3-hydroxy-5beta,17-dimethyl-4,5-epoxymorphinan-6-one","Molecular Formula":"C20H25NO4","SMILES":"CCO[C@@]12CCC(=O)[C@]3(C)OC4=C(O)C=CC5=C4[C@]13CCN(C)[C@@H]2C5","InChI":"InChI=1S/C20H25NO4/c1-4-24-20-8-7-15(23)18(2)19(20)9-10-21(3)14(20)11-12-5-6-13(22)17(25-18)16(12)19/h5-6,14,22H,4,7-11H2,1-3H3/t14-,18+,19+,20-/m1/s1","InChIKey":"LDTUYTORBPKTNO-QRKUABHPSA-N","Average Mass":343.423,"Monoisotopic Mass":343.17836}
{"CAS":"868742-17-0","Substance Name":"Rose oil"}
{"CAS":"20310-89-8","Substance Name":"Saponarin","IUPAC Name":"(1S)-1,5-Anhydro-1-[7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol","Molecular Formula":"C27H30O15","SMILES":"OC[C@H]1O[C@@H](OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1","InChIKey":"HGUVPEBGCAVWID-KETMJRJWSA-N","Average Mass":594.522,"Monoisotopic Mass":594.15847}
{"CAS":"1228757-24-1","Substance Name":"Melodinine K","Molecular Formula":"C42H46N4O6","SMILES":"[H][C@]12OC3=CC4=C(C=C3[C@@]1([H])N1CC[C@@]35C(NC6=CC=CC=C36)=C(C[C@](CC)([C@@H]2O)[C@]15[H])C(=O)OC)[C@@]12CCN3CC=C[C@@](CC)(CC(C(=O)OC)=C1N4)[C@@]23[H]","InChI":"InChI=1S/C42H46N4O6/c1-5-39-12-9-15-45-16-13-42(37(39)45)26-18-22-29(19-28(26)44-32(42)23(20-39)35(48)50-3)52-31-30(22)46-17-14-41-25-10-7-8-11-27(25)43-33(41)24(36(49)51-4)21-40(6-2,34(31)47)38(41)46/h7-12,18-19,30-31,34,37-38,43-44,47H,5-6,13-17,20-21H2,1-4H3/t30-,31+,34-,37+,38+,39+,40-,41+,42+/m1/s1","InChIKey":"YQIMTIRTIOECPN-HEBOQUGASA-N","Average Mass":702.852,"Monoisotopic Mass":702.34173}
{"CAS":"136470-78-5","Substance Name":"Abacavir","IUPAC Name":"{(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol","Molecular Formula":"C14H18N6O","SMILES":"NC1=NC(NC2CC2)=C2N=CN([C@@H]3C[C@H](CO)C=C3)C2=N1","InChI":"InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1","InChIKey":"MCGSCOLBFJQGHM-SCZZXKLOSA-N","Average Mass":286.339,"Monoisotopic Mass":286.15421}
{"CAS":"10017-11-5","Substance Name":"Allylamine hydrochloride (1:1)","IUPAC Name":"Prop-2-en-1-amine--hydrogen chloride (1/1)","Molecular Formula":"C3H8ClN","SMILES":"Cl.NCC=C","InChI":"InChI=1S/C3H7N.ClH/c1-2-3-4;/h2H,1,3-4H2;1H","InChIKey":"MLGWTHRHHANFCC-UHFFFAOYSA-N","Average Mass":93.55,"Monoisotopic Mass":93.03453}
{"CAS":"56985-40-1","Substance Name":"9,11-Methanoepoxy PGH2","Molecular Formula":"C21H34O4","SMILES":"CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1","InChIKey":"LQANGKSBLPMBTJ-BRSNVKEHSA-N","Average Mass":350.499,"Monoisotopic Mass":350.24571}
{"CAS":"91935-26-1","Substance Name":"Toripristone","IUPAC Name":"(1S,3aS,3bS,10R,11aS)-1-Hydroxy-11a-methyl-10-{4-[methyl(propan-2-yl)amino]phenyl}-1-(prop-1-yn-1-yl)-1,2,3,3a,3b,4,5,8,9,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C31H39NO2","SMILES":"CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)C1=CC=C(C=C1)N(C)C(C)C","InChI":"InChI=1S/C31H39NO2/c1-6-16-31(34)17-15-28-26-13-9-22-18-24(33)12-14-25(22)29(26)27(19-30(28,31)4)21-7-10-23(11-8-21)32(5)20(2)3/h7-8,10-11,18,20,26-28,34H,9,12-15,17,19H2,1-5H3/t26-,27+,28-,30-,31-/m0/s1","InChIKey":"LOIYXTZQBQVHSF-PABOLRIOSA-N","Average Mass":457.658,"Monoisotopic Mass":457.29808}
{"CAS":"105567-83-7","Substance Name":"Berefrine","IUPAC Name":"3-(2-tert-Butyl-3-methyl-1,3-oxazolidin-5-yl)phenol","Molecular Formula":"C14H21NO2","SMILES":"CN1CC(OC1C(C)(C)C)C1=CC(O)=CC=C1","InChI":"InChI=1/C14H21NO2/c1-14(2,3)13-15(4)9-12(17-13)10-6-5-7-11(16)8-10/h5-8,12-13,16H,9H2,1-4H3","InChIKey":"ORIOFGXXYYXLNY-UHFFFAOYSA-N","Average Mass":235.327,"Monoisotopic Mass":235.15723}
{"CAS":"9011-05-6","Substance Name":"Polynoxylin"}
{"CAS":"578-74-5","Substance Name":"7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C21H20O10","SMILES":"OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1","InChIKey":"KMOUJOKENFFTPU-QNDFHXLGSA-N","Average Mass":432.381,"Monoisotopic Mass":432.10565}
{"CAS":"116508-24-8","Substance Name":"3,4-Dichloro-N-methyl-N-((1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl)benzeneacetamide","Molecular Formula":"C21H24Cl2N2O","SMILES":"CN([C@H](CN1CCCC1)C1=CC=CC=C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1","InChIKey":"AEJOEPSMZCEYJN-HXUWFJFHSA-N","Average Mass":391.34,"Monoisotopic Mass":390.12657}
{"CAS":"33100-27-5","Substance Name":"1,4,7,10,13-Pentaoxacyclopentadecane","IUPAC Name":"1,4,7,10,13-Pentaoxacyclopentadecane","Molecular Formula":"C10H20O5","SMILES":"C1COCCOCCOCCOCCO1","InChI":"InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2","InChIKey":"VFTFKUDGYRBSAL-UHFFFAOYSA-N","Average Mass":220.265,"Monoisotopic Mass":220.13107}
{"CAS":"57-24-9","Substance Name":"Strychnine","IUPAC Name":"(19S)-Strychnidin-10-one","Molecular Formula":"C21H22N2O2","SMILES":"[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=CC=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H]","InChI":"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1","InChIKey":"QMGVPVSNSZLJIA-FVWCLLPLSA-N","Average Mass":334.419,"Monoisotopic Mass":334.16813}
{"CAS":"167396-23-8","Substance Name":"Aranose","IUPAC Name":"N-[Methyl(nitroso)carbamoyl]-alpha-L-arabinopyranosylamine","Molecular Formula":"C7H13N3O6","SMILES":"CN(N=O)C(=O)N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C7H13N3O6/c1-10(9-15)7(14)8-6-5(13)4(12)3(11)2-16-6/h3-6,11-13H,2H2,1H3,(H,8,14)/t3-,4-,5+,6+/m0/s1","InChIKey":"BADMGRJDJPQBLS-UNTFVMJOSA-N","Average Mass":235.196,"Monoisotopic Mass":235.08043}
{"CAS":"402-40-4","Substance Name":"1,5-Bis[4-(allyldimethylammonium)phenyl]pentan-3-one dibromide","IUPAC Name":"4,4'-(3-Oxopentane-1,5-diyl)bis[N,N-dimethyl-N-(prop-2-en-1-yl)anilinium] dibromide","Molecular Formula":"C27H38Br2N2O","SMILES":"[Br-].[Br-].C[N+](C)(CC=C)C1=CC=C(CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C)C=C1","InChI":"InChI=1S/C27H38N2O.2BrH/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2;;/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3;2*1H/q+2;;/p-2","InChIKey":"WKDURMTZOWGWTD-UHFFFAOYSA-L","Average Mass":566.422,"Monoisotopic Mass":564.13509}
{"CAS":"23726-91-2","Substance Name":"beta-Damascone","IUPAC Name":"(2E)-1-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-2-en-1-one","Molecular Formula":"C13H20O","SMILES":"C\\C=C\\C(=O)C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+","InChIKey":"BGTBFNDXYDYBEY-FNORWQNLSA-N","Average Mass":192.302,"Monoisotopic Mass":192.15141}
{"CAS":"71-73-8","Substance Name":"Thiopental sodium","IUPAC Name":"Sodium 5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate","Molecular Formula":"C11H17N2NaO2S","SMILES":"[Na+].CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O","InChI":"InChI=1/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1","InChIKey":"AWLILQARPMWUHA-UHFFFAOYSA-M","Average Mass":264.32,"Monoisotopic Mass":264.09084}
{"CAS":"140-11-4","Substance Name":"Benzyl acetate","IUPAC Name":"Benzyl acetate","Molecular Formula":"C9H10O2","SMILES":"CC(=O)OCC1=CC=CC=C1","InChI":"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChIKey":"QUKGYYKBILRGFE-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"12185-10-3","Substance Name":"White Phosphorus (P4)","Molecular Formula":"P4","SMILES":"P12P3P1P23","InChI":"InChI=1S/P4/c1-2-3(1)4(1)2","InChIKey":"OBSZRRSYVTXPNB-UHFFFAOYSA-N","Average Mass":123.89505,"Monoisotopic Mass":123.89505}
{"CAS":"107-98-2","Substance Name":"1-Methoxy-2-propanol","IUPAC Name":"1-Methoxypropan-2-ol","Molecular Formula":"C4H10O2","SMILES":"COCC(C)O","InChI":"InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3","InChIKey":"ARXJGSRGQADJSQ-UHFFFAOYSA-N","Average Mass":90.122,"Monoisotopic Mass":90.06808}
{"CAS":"188589-61-9","Substance Name":"(4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-Trimethyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide","Molecular Formula":"C27H33F3N2O2","SMILES":"CN1[C@@H]2CC[C@@H]3[C@@H]4CC[C@H](C(=O)NC5=CC=CC=C5C(F)(F)F)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O","InChI":"InChI=1S/C27H33F3N2O2/c1-25-14-12-18-16(8-11-22-26(18,2)15-13-23(33)32(22)3)17(25)9-10-20(25)24(34)31-21-7-5-4-6-19(21)27(28,29)30/h4-7,13,15-18,20,22H,8-12,14H2,1-3H3,(H,31,34)/t16-,17+,18+,20-,22-,25+,26-/m1/s1","InChIKey":"YFBLEKKYWFJKBP-HNXMFXTHSA-N","Average Mass":474.568,"Monoisotopic Mass":474.24941}
{"CAS":"31430-18-9","Substance Name":"Nocodazole","IUPAC Name":"Methyl [5-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate","Molecular Formula":"C14H11N3O3S","SMILES":"COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CS1","InChI":"InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)","InChIKey":"KYRVNWMVYQXFEU-UHFFFAOYSA-N","Average Mass":301.32,"Monoisotopic Mass":301.05211}
{"CAS":"2140-29-6","Substance Name":"2-O-alpha-D-Glucopyranosyl-D-glucose","IUPAC Name":"2-O-alpha-D-Glucopyranosyl-D-glucose","Molecular Formula":"C12H22O11","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O","InChI":"InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1","InChIKey":"PZDOWFGHCNHPQD-OQPGPFOOSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"19073-56-4","Substance Name":"Rubidium cyanide","IUPAC Name":"Rubidium cyanide","Molecular Formula":"CNRb","SMILES":"[Rb+].[C-]#N","InChI":"InChI=1S/CN.Rb/c1-2;/q-1;+1","InChIKey":"LVVHSFSKNVFYAG-UHFFFAOYSA-N","Average Mass":111.486,"Monoisotopic Mass":110.91486}
{"CAS":"20649-40-5","Substance Name":"4-(3-Hydroxy-1-propen-1-yl)phenol","IUPAC Name":"4-[(1E)-3-Hydroxyprop-1-en-1-yl]phenol","Molecular Formula":"C9H10O2","SMILES":"OC\\C=C\\C1=CC=C(O)C=C1","InChI":"InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+","InChIKey":"PTNLHDGQWUGONS-OWOJBTEDSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"187665-65-2","Substance Name":"PNU-142633","IUPAC Name":"(1S)-1-{2-[4-(4-Carbamoylphenyl)piperazin-1-yl]ethyl}-N-methyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide","Molecular Formula":"C24H30N4O3","SMILES":"CNC(=O)C1=CC2=C(C=C1)[C@H](CCN1CCN(CC1)C1=CC=C(C=C1)C(N)=O)OCC2","InChI":"InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)/t22-/m0/s1","InChIKey":"PNTVCCRNJOGKGA-QFIPXVFZSA-N","Average Mass":422.529,"Monoisotopic Mass":422.23179}
{"CAS":"12033-82-8","Substance Name":"Strontium nitride (Sr3N2)","Molecular Formula":"N2Sr3","SMILES":"[N-3].[N-3].[Sr++].[Sr++].[Sr++]","InChI":"InChI=1S/2N.3Sr/q2*-3;3*+2","InChIKey":"JQVXBVRQXDKXGS-UHFFFAOYSA-N","Average Mass":290.87,"Monoisotopic Mass":291.72299}
{"CAS":"4314-54-9","Substance Name":"2,3,4-Trimethoxyestra-1,3,5(10)-trien-17beta-ol","Molecular Formula":"C21H30O4","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C(OC)=C(OC)C(OC)=C3","InChI":"InChI=1S/C21H30O4/c1-21-10-9-12-13(16(21)7-8-18(21)22)5-6-14-15(12)11-17(23-2)20(25-4)19(14)24-3/h11-13,16,18,22H,5-10H2,1-4H3/t12-,13+,16-,18-,21-/m0/s1","InChIKey":"HRVXCJHYWIFSOQ-LEZVPBBQSA-N","Average Mass":346.467,"Monoisotopic Mass":346.21441}
{"CAS":"205-99-2","Substance Name":"Benzo(b)fluoranthene","IUPAC Name":"Benzo[e]acephenanthrylene","Molecular Formula":"C20H12","SMILES":"C1=CC=C2C(=C1)C1=CC=CC3=C4C=CC=CC4=CC2=C13","InChI":"InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H","InChIKey":"FTOVXSOBNPWTSH-UHFFFAOYSA-N","Average Mass":252.316,"Monoisotopic Mass":252.0939}
{"CAS":"191-24-2","Substance Name":"Benzo[g,h,i]perylene","IUPAC Name":"Benzo[ghi]perylene","Molecular Formula":"C22H12","SMILES":"C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1","InChI":"InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H","InChIKey":"GYFAGKUZYNFMBN-UHFFFAOYSA-N","Average Mass":276.338,"Monoisotopic Mass":276.0939}
{"CAS":"114216-85-2","Substance Name":"(+)-Agelasimine A","Molecular Formula":"C27H43N5O","SMILES":"[H][C@]12CCCC(C)(C)[C@]1(O)CC[C@@H](C)[C@]2(C)CC\\C(C)=C\\CN1C=NC2=C1C(=NC)N=CN2C","InChI":"InChI=1S/C27H43N5O/c1-19(12-16-32-18-30-24-22(32)23(28-6)29-17-31(24)7)10-14-26(5)20(2)11-15-27(33)21(26)9-8-13-25(27,3)4/h12,17-18,20-21,33H,8-11,13-16H2,1-7H3/b19-12+,28-23?/t20-,21-,26+,27+/m1/s1","InChIKey":"YVDWEKJDGYJOJU-SCWOSNGDSA-N","Average Mass":453.675,"Monoisotopic Mass":453.34676}
{"CAS":"477-20-3","Substance Name":"9,10-Dimethoxy-1-methyllycorenan-7-one","IUPAC Name":"9,10-Dimethoxy-1-methyllycorenan-7-one","Molecular Formula":"C18H21NO4","SMILES":"[H][C@@]12N(C)CCC1=CC[C@@]1([H])OC(=O)C3=CC(OC)=C(OC)C=C3[C@@]21[H]","InChI":"InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-/m1/s1","InChIKey":"WXZAKVLYZHWSNF-KBRIMQKVSA-N","Average Mass":315.369,"Monoisotopic Mass":315.14706}
{"CAS":"77-15-6","Substance Name":"Ethoheptazine","IUPAC Name":"Ethyl 1-methyl-4-phenylazepane-4-carboxylate","Molecular Formula":"C16H23NO2","SMILES":"CCOC(=O)C1(CCCN(C)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3","InChIKey":"WGJHHMKQBWSQIY-UHFFFAOYSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"467-43-6","Substance Name":"5-[2-(Methylsulfanyl)ethyl]-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione","IUPAC Name":"5-[2-(Methylsulfanyl)ethyl]-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione","Molecular Formula":"C12H20N2O2S2","SMILES":"CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O","InChI":"InChI=1/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)","InChIKey":"KEMCRVSPPRNENL-UHFFFAOYSA-N","Average Mass":288.42,"Monoisotopic Mass":288.09662}
{"CAS":"7783-80-4","Substance Name":"Tellurium hexafluoride","IUPAC Name":"Hexafluoro-lambda~6~-tellane","Molecular Formula":"F6Te","SMILES":"F[Te](F)(F)(F)(F)F","InChI":"InChI=1S/F6Te/c1-7(2,3,4,5)6","InChIKey":"NNCGPRGCYAWTAF-UHFFFAOYSA-N","Average Mass":241.59,"Monoisotopic Mass":243.89664}
{"CAS":"108674-86-8","Substance Name":"Sergolexole","IUPAC Name":"4-Methoxycyclohexyl 6-methyl-1-(propan-2-yl)ergoline-8beta-carboxylate","Molecular Formula":"C26H36N2O3","SMILES":"COC1CCC(CC1)OC(=O)[C@@H]1C[C@H]2[C@@H](CC3=CN(C(C)C)C4=CC=CC2=C34)N(C)C1","InChI":"InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3/t18-,19?,20?,22-,24-/m1/s1","InChIKey":"RJBJIKXTJIZONR-FTNAIZGWSA-N","Average Mass":424.585,"Monoisotopic Mass":424.27259}
{"CAS":"7636-26-2","Substance Name":"3-Methoxytyrosine","IUPAC Name":"3-Methoxytyrosine","Molecular Formula":"C10H13NO4","SMILES":"COC1=CC(CC(N)C(O)=O)=CC=C1O","InChI":"InChI=1/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)","InChIKey":"PFDUUKDQEHURQC-UHFFFAOYSA-N","Average Mass":211.217,"Monoisotopic Mass":211.08446}
{"CAS":"1746-81-2","Substance Name":"Monolinuron","IUPAC Name":"N'-(4-Chlorophenyl)-N-methoxy-N-methylurea","Molecular Formula":"C9H11ClN2O2","SMILES":"CON(C)C(=O)NC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)","InChIKey":"LKJPSUCKSLORMF-UHFFFAOYSA-N","Average Mass":214.65,"Monoisotopic Mass":214.05091}
{"CAS":"19172-47-5","Substance Name":"p-Anisyldithiophosphonic anhydride","IUPAC Name":"2,4-Bis(4-methoxyphenyl)-1,3,2lambda~5~,4lambda~5~-dithiadiphosphetane-2,4-dithione","Molecular Formula":"C14H14O2P2S4","SMILES":"COC1=CC=C(C=C1)P1(=S)SP(=S)(S1)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C14H14O2P2S4/c1-15-11-3-7-13(8-4-11)17(19)21-18(20,22-17)14-9-5-12(16-2)6-10-14/h3-10H,1-2H3","InChIKey":"CFHGBZLNZZVTAY-UHFFFAOYSA-N","Average Mass":404.45,"Monoisotopic Mass":403.93519}
{"CAS":"14816-18-3","Substance Name":"Phoxim","Molecular Formula":"C12H15N2O3PS","SMILES":"CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1","InChI":"InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3","InChIKey":"ATROHALUCMTWTB-UHFFFAOYSA-N","Average Mass":298.3,"Monoisotopic Mass":298.0541}
{"CAS":"17534-15-5","Substance Name":"Benzene-1,2-dithiol","IUPAC Name":"Benzene-1,2-dithiol","Molecular Formula":"C6H6S2","SMILES":"SC1=CC=CC=C1S","InChI":"InChI=1S/C6H6S2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","InChIKey":"JRNVQLOKVMWBFR-UHFFFAOYSA-N","Average Mass":142.23,"Monoisotopic Mass":141.99109}
{"CAS":"590-19-2","Substance Name":"1,2-Butadiene","IUPAC Name":"Buta-1,2-diene","Molecular Formula":"C4H6","SMILES":"CC=C=C","InChI":"InChI=1/C4H6/c1-3-4-2/h4H,1H2,2H3","InChIKey":"QNRMTGGDHLBXQZ-UHFFFAOYSA-N","Average Mass":54.092,"Monoisotopic Mass":54.04695}
{"CAS":"154229-26-2","Substance Name":"3-Keto-5alpha-abiraterone","IUPAC Name":"17-(Pyridin-3-yl)-5alpha-androst-16-en-3-one","Molecular Formula":"C24H31NO","SMILES":"[H][C@@]12CC=C(C3=CN=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17,19,21-22H,5-6,8-12,14H2,1-2H3/t17-,19-,21-,22-,23-,24+/m0/s1","InChIKey":"FKNZCFYWNHCQGE-IRMBCWQZSA-N","Average Mass":349.518,"Monoisotopic Mass":349.24057}
{"CAS":"506-51-4","Substance Name":"1-Tetracosanol","IUPAC Name":"Tetracosan-1-ol","Molecular Formula":"C24H50O","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3","InChIKey":"TYWMIZZBOVGFOV-UHFFFAOYSA-N","Average Mass":354.663,"Monoisotopic Mass":354.38617}
{"CAS":"594-02-5","Substance Name":"1,1-Diiodoethane","IUPAC Name":"1,1-Diiodoethane","Molecular Formula":"C2H4I2","SMILES":"CC(I)I","InChI":"InChI=1S/C2H4I2/c1-2(3)4/h2H,1H3","InChIKey":"JNVXRQOSRUDXDY-UHFFFAOYSA-N","Average Mass":281.863,"Monoisotopic Mass":281.84024}
{"CAS":"7446-27-7","Substance Name":"Lead phosphate (3:2)","Molecular Formula":"O8P2Pb3","SMILES":"[Pb++].[Pb++].[Pb++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/2H3O4P.3Pb/c2*1-5(2,3)4;;;/h2*(H3,1,2,3,4);;;/q;;3*+2/p-6","InChIKey":"HUTDDBSSHVOYJR-UHFFFAOYSA-H","Average Mass":811.5,"Monoisotopic Mass":813.8368}
{"CAS":"77086-21-6","Substance Name":"Dizocilpine","IUPAC Name":"(5S,10R)-5-Methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene","Molecular Formula":"C16H15N","SMILES":"[H][C@]12CC3=C(C=CC=C3)[C@](C)(N1)C1=C2C=CC=C1","InChI":"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1","InChIKey":"LBOJYSIDWZQNJS-CVEARBPZSA-N","Average Mass":221.303,"Monoisotopic Mass":221.12045}
{"CAS":"1936-18-1","Substance Name":"4-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one","IUPAC Name":"4-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one","Molecular Formula":"C19H21NO4","SMILES":"COC1=C[C@]23CCN(C)[C@H](CC4=CC=C(OC)C(O)=C24)C3=CC1=O","InChI":"InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1","InChIKey":"GVTRUVGBZQJVTF-YJYMSZOUSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"3383-96-8","Substance Name":"Temephos","IUPAC Name":"O,O,O',O'-Tetramethyl O,O'-[sulfanediyldi(4,1-phenylene)] bis(phosphorothioate)","Molecular Formula":"C16H20O6P2S3","SMILES":"COP(=S)(OC)OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1","InChI":"InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3","InChIKey":"WWJZWCUNLNYYAU-UHFFFAOYSA-N","Average Mass":466.46,"Monoisotopic Mass":465.98973}
{"CAS":"2785-89-9","Substance Name":"4-Ethyl-2-methoxyphenol","IUPAC Name":"4-Ethyl-2-methoxyphenol","Molecular Formula":"C9H12O2","SMILES":"CCC1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3","InChIKey":"CHWNEIVBYREQRF-UHFFFAOYSA-N","Average Mass":152.193,"Monoisotopic Mass":152.08373}
{"CAS":"17854-07-8","Substance Name":"Hexaphenylethane","Molecular Formula":"C38H30","SMILES":"C1=CC=C(C=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C38H30/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32,33-23-11-3-12-24-33)38(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H","InChIKey":"IPOBVSHPVYWJQC-UHFFFAOYSA-N","Average Mass":486.658,"Monoisotopic Mass":486.23475}
{"CAS":"156137-99-4","Substance Name":"Rapacuronium bromide","IUPAC Name":"3alpha-(Acetyloxy)-2beta-(piperidin-1-yl)-17beta-(propanoyloxy)-16beta-[1-(prop-2-en-1-yl)piperidin-1-ium-1-yl]-5alpha-androstane bromide","Molecular Formula":"C37H61BrN2O4","SMILES":"[Br-].CCC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCCCC1)[N+]1(CC=C)CCCCC1","InChI":"InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1","InChIKey":"LVQTUXZKLGXYIU-GWSNJHLMSA-M","Average Mass":677.809,"Monoisotopic Mass":676.38147}
{"CAS":"21908-53-2","Substance Name":"Mercuric oxide","IUPAC Name":"(Oxido)mercury","Molecular Formula":"HgO","SMILES":"O=[Hg]","InChI":"InChI=1S/Hg.O","InChIKey":"UKWHYYKOEPRTIC-UHFFFAOYSA-N","Average Mass":216.59,"Monoisotopic Mass":217.96556}
{"CAS":"874745-42-3","Substance Name":"(6aR,10aR)-6a,7,10,10a-Tetrahydro-3-[5-(1H-imidazol-1-yl)-1,1-dimethylpentyl]-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-ol","IUPAC Name":"(6aR,10aR)-3-[6-(1H-Imidazol-1-yl)-2-methylhexan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C26H36N2O2","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCN1C=CN=C1","InChI":"InChI=1S/C26H36N2O2/c1-18-8-9-21-20(14-18)24-22(29)15-19(16-23(24)30-26(21,4)5)25(2,3)10-6-7-12-28-13-11-27-17-28/h8,11,13,15-17,20-21,29H,6-7,9-10,12,14H2,1-5H3/t20-,21-/m1/s1","InChIKey":"RZGSWWCABDVBGX-NHCUHLMSSA-N","Average Mass":408.586,"Monoisotopic Mass":408.27768}
{"CAS":"201943-63-7","Substance Name":"(1S,2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropanecarboxylic acid","IUPAC Name":"(1S,2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid","Molecular Formula":"C20H19NO5","SMILES":"[H][C@@]1(C[C@@H]1C(O)=O)[C@@](N)(CC1C2=CC=CC=C2OC2=CC=CC=C12)C(O)=O","InChI":"InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1","InChIKey":"VLZBRVJVCCNPRJ-KPHUOKFYSA-N","Average Mass":353.374,"Monoisotopic Mass":353.12632}
{"CAS":"721-50-6","Substance Name":"Prilocaine","IUPAC Name":"N-(2-Methylphenyl)-N~2~-propylalaninamide","Molecular Formula":"C13H20N2O","SMILES":"CCCNC(C)C(=O)NC1=CC=CC=C1C","InChI":"InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)","InChIKey":"MVFGUOIZUNYYSO-UHFFFAOYSA-N","Average Mass":220.316,"Monoisotopic Mass":220.15756}
{"CAS":"25377-72-4","Substance Name":"Pentene","SMILES":"CC[*] |$;;_R1$,RG:_R1={CC=C* |$;;;_AP1$|},{*CC=C |$_AP1;;;$|}|"}
{"CAS":"173240-15-8","Substance Name":"Nemifitide","Molecular Formula":"C33H43FN10O6","SMILES":"N[C@@H](CC1=CC=C(F)C=C1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(N)=O","InChI":"InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)32(50)44-17-21(45)14-27(44)31(49)43-25(6-3-11-39-33(37)38)30(48)41-16-28(46)42-26(29(36)47)13-19-15-40-24-5-2-1-4-22(19)24/h1-2,4-5,7-10,15,21,23,25-27,40,45H,3,6,11-14,16-17,35H2,(H2,36,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39)/t21-,23+,25+,26+,27+/m1/s1","InChIKey":"SGXPTOACEHQGHL-RCNLLYRESA-N","Average Mass":694.769,"Monoisotopic Mass":694.33511}
{"CAS":"4559-70-0","Substance Name":"Diphenylphosphine oxide","IUPAC Name":"Oxo(diphenyl)phosphanium","Molecular Formula":"C12H10OP","SMILES":"O=[P+](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/q+1","InChIKey":"YFPJFKYCVYXDJK-UHFFFAOYSA-N","Average Mass":201.184,"Monoisotopic Mass":201.04638}
{"CAS":"55755-17-4","Substance Name":"2-(3-Methylphenyl)ethan-1-aminium","IUPAC Name":"2-(3-Methylphenyl)ethan-1-aminium","Molecular Formula":"C9H14N","SMILES":"CC1=CC(CC[NH3+])=CC=C1","InChI":"InChI=1S/C9H13N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5-6,10H2,1H3/p+1","InChIKey":"GUERDLPJJJMIEU-UHFFFAOYSA-O","Average Mass":136.217,"Monoisotopic Mass":136.11208}
{"CAS":"NOCAS_859561","Substance Name":"10a,12a-Dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-phenanthro[2,1-b]pyran-2,8(4bH)-dione","IUPAC Name":"10a,12a-Dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-phenanthro[2,1-b]pyran-2,8(4bH)-dione","Molecular Formula":"C19H24O3","SMILES":"CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC(=O)O2","InChI":"InChI=1/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3","InChIKey":"BPEWUONYVDABNZ-UHFFFAOYSA-N","Average Mass":300.398,"Monoisotopic Mass":300.17255}
{"CAS":"122955-18-4","Substance Name":"X 9121","IUPAC Name":"5,5-Bis[(pyridin-4-yl)methyl]-5H-cyclopenta[1,2-b:5,4-b']dipyridine","Molecular Formula":"C23H18N4","SMILES":"C(C1=CC=NC=C1)C1(CC2=CC=NC=C2)C2=C(N=CC=C2)C2=C1C=CC=N2","InChI":"InChI=1S/C23H18N4/c1-3-19-21(26-9-1)22-20(4-2-10-27-22)23(19,15-17-5-11-24-12-6-17)16-18-7-13-25-14-8-18/h1-14H,15-16H2","InChIKey":"FJYRSJDIZKTXKB-UHFFFAOYSA-N","Average Mass":350.425,"Monoisotopic Mass":350.15315}
{"CAS":"80535-73-5","Substance Name":"2-Amino-1-(1,3-benzodioxol-5-yl)-1-propanone","Molecular Formula":"C10H11NO3","SMILES":"CC(N)C(=O)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3","InChIKey":"XDEZOLVDJWWXRG-UHFFFAOYSA-N","Average Mass":193.202,"Monoisotopic Mass":193.07389}
{"CAS":"145414-76-2","Substance Name":"6′,7′-Dihydroxybergamottin","Molecular Formula":"C21H24O6","SMILES":"C\\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2","InChI":"InChI=1/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+","InChIKey":"IXZUPBUEKFXTSD-MDWZMJQENA-N","Average Mass":372.417,"Monoisotopic Mass":372.15729}
{"CAS":"78185-58-7","Substance Name":"MME","IUPAC Name":"(1aR,2aR,3S,6R,6aS,7aS)-3,4,5,6,8,8-Hexachloro-1a-methyl-1a,2,2a,3,6,6a,7,7a-octahydro-3,6-methanonaphtho[2,3-b]oxirene","Molecular Formula":"C12H10Cl6O","SMILES":"[H][C@]12C[C@@]3([H])[C@@]([H])(C[C@@]1(C)O2)[C@]1(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C1(Cl)Cl","InChI":"InChI=1S/C12H10Cl6O/c1-9-3-5-4(2-6(9)19-9)10(15)7(13)8(14)11(5,16)12(10,17)18/h4-6H,2-3H2,1H3/t4-,5+,6-,9+,10+,11-/m0/s1","InChIKey":"VGSWVGWUNVYTMO-ZFZPAQFFSA-N","Average Mass":382.91,"Monoisotopic Mass":379.88628}
{"CAS":"78-87-5","Substance Name":"1,2-Dichloropropane","IUPAC Name":"1,2-Dichloropropane","Molecular Formula":"C3H6Cl2","SMILES":"CC(Cl)CCl","InChI":"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3","InChIKey":"KNKRKFALVUDBJE-UHFFFAOYSA-N","Average Mass":112.98,"Monoisotopic Mass":111.98466}
{"CAS":"7440-40-6","Substance Name":"Berkelium","IUPAC Name":"Berkelium","Molecular Formula":"Bk","SMILES":"[Bk]","InChI":"InChI=1S/Bk","InChIKey":"PWVKJRSRVJTHTR-UHFFFAOYSA-N","Average Mass":247,"Monoisotopic Mass":247}
{"CAS":"472-87-7","Substance Name":"3-Dehydroretinal","IUPAC Name":"3,4-Didehydroretinal","Molecular Formula":"C20H26O","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C=CCC1(C)C)=C/C=O","InChI":"InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+","InChIKey":"QHNVWXUULMZJKD-OVSJKPMPSA-N","Average Mass":282.427,"Monoisotopic Mass":282.19837}
{"CAS":"1190083-57-8","Substance Name":"Merotocin","Molecular Formula":"C48H68FN11O12S","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC1=CC=C(F)C=C1","InChI":"InChI=1S/C48H68FN11O12S/c1-5-27(4)42-47(71)56-32(16-17-37(50)62)44(68)57-35(21-38(51)63)45(69)58-36(25-73-18-6-7-40(65)54-34(46(70)59-42)20-28-10-14-31(61)15-11-28)48(72)60(23-29-8-12-30(49)13-9-29)24-41(66)55-33(19-26(2)3)43(67)53-22-39(52)64/h8-15,26-27,32-36,42,61H,5-7,16-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,68)(H,58,69)(H,59,70)/t27-,32?,33-,34-,35-,36-,42-/m0/s1","InChIKey":"PVVHQWISMVJHFK-MVOUTGFLSA-N","Average Mass":1042.2,"Monoisotopic Mass":1041.47537}
{"CAS":"357336-74-4","Substance Name":"(2S)-2-((4S)-4-(2,2-Difluoroethenyl)-2-oxopyrrolidin-1-yl)butanamide","IUPAC Name":"(2S)-2-[(4S)-4-(2,2-Difluoroethenyl)-2-oxopyrrolidin-1-yl]butanamide","Molecular Formula":"C10H14F2N2O2","SMILES":"CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(N)=O","InChI":"InChI=1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7+/m1/s1","InChIKey":"ANWPENAPCIFDSZ-RQJHMYQMSA-N","Average Mass":232.231,"Monoisotopic Mass":232.10233}
{"CAS":"5636-83-9","Substance Name":"Dimethindene","IUPAC Name":"N,N-Dimethyl-2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethan-1-amine","Molecular Formula":"C20H24N2","SMILES":"CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=NC=CC=C1","InChI":"InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3","InChIKey":"MVMQESMQSYOVGV-UHFFFAOYSA-N","Average Mass":292.426,"Monoisotopic Mass":292.19395}
{"CAS":"2174-16-5","Substance Name":"Trolamine salicylate","IUPAC Name":"2-Hydroxybenzoic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/1)","Molecular Formula":"C13H21NO6","SMILES":"OCCN(CCO)CCO.OC(=O)C1=C(O)C=CC=C1","InChI":"InChI=1S/C7H6O3.C6H15NO3/c8-6-4-2-1-3-5(6)7(9)10;8-4-1-7(2-5-9)3-6-10/h1-4,8H,(H,9,10);8-10H,1-6H2","InChIKey":"UEVAMYPIMMOEFW-UHFFFAOYSA-N","Average Mass":287.312,"Monoisotopic Mass":287.13689}
{"CAS":"598-98-1","Substance Name":"Methyl pivalate","IUPAC Name":"Methyl 2,2-dimethylpropanoate","Molecular Formula":"C6H12O2","SMILES":"COC(=O)C(C)(C)C","InChI":"InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3","InChIKey":"CNMFHDIDIMZHKY-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"11103-57-4","Substance Name":"Vitamin A"}
{"CAS":"1695-77-8","Substance Name":"Spectinomycin","IUPAC Name":"(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one","Molecular Formula":"C14H24N2O7","SMILES":"[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2","InChI":"InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1","InChIKey":"UNFWWIHTNXNPBV-WXKVUWSESA-N","Average Mass":332.353,"Monoisotopic Mass":332.15835}
{"CAS":"137862-53-4","Substance Name":"Valsartan","IUPAC Name":"N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine","Molecular Formula":"C24H29N5O3","SMILES":"CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O","InChI":"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1","InChIKey":"ACWBQPMHZXGDFX-QFIPXVFZSA-N","Average Mass":435.528,"Monoisotopic Mass":435.22704}
{"CAS":"75926-26-0","Substance Name":"Selenium sulfide (Se2S6)","Molecular Formula":"S6Se2","SMILES":"S1SSS[Se][Se]SS1","InChI":"InChI=1S/S6Se2/c1-2-4-6-8-7-5-3-1","InChIKey":"GVMSZJKNEHYJTG-UHFFFAOYSA-N","Average Mass":350.3,"Monoisotopic Mass":351.66547}
{"CAS":"60731-46-6","Substance Name":"Carbocalcitonin","Molecular Formula":"C148H244N42O47","SMILES":"[H][C@]1(NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CCCCC[C@H](NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O","InChI":"InChI=1S/C148H244N42O47/c1-69(2)52-91(178-142(232)115(75(13)14)185-127(217)86-30-21-20-22-36-108(202)165-100(65-191)137(227)177-97(59-107(153)201)135(225)175-95(56-73(9)10)133(223)182-102(67-193)139(229)188-116(77(16)194)143(233)171-86)122(212)160-63-110(204)164-84(31-23-25-47-149)123(213)172-94(55-72(7)8)132(222)181-101(66-192)138(228)169-88(41-44-105(151)199)125(215)167-90(43-46-112(206)207)126(216)174-93(54-71(5)6)131(221)176-96(58-82-61-157-68-162-82)134(224)166-85(32-24-26-48-150)124(214)173-92(53-70(3)4)130(220)168-89(42-45-106(152)200)129(219)187-118(79(18)196)145(235)180-99(57-81-37-39-83(198)40-38-81)146(236)190-51-29-35-104(190)140(230)170-87(33-27-49-158-148(155)156)128(218)186-117(78(17)195)144(234)179-98(60-113(208)209)136(226)184-114(74(11)12)141(231)161-62-109(203)163-76(15)121(211)159-64-111(205)183-119(80(19)197)147(237)189-50-28-34-103(189)120(154)210/h37-40,61,68-80,84-104,114-119,191-198H,20-36,41-60,62-67,149-150H2,1-19H3,(H2,151,199)(H2,152,200)(H2,153,201)(H2,154,210)(H,157,162)(H,159,211)(H,160,212)(H,161,231)(H,163,203)(H,164,204)(H,165,202)(H,166,224)(H,167,215)(H,168,220)(H,169,228)(H,170,230)(H,171,233)(H,172,213)(H,173,214)(H,174,216)(H,175,225)(H,176,221)(H,177,227)(H,178,232)(H,179,234)(H,180,235)(H,181,222)(H,182,223)(H,183,205)(H,184,226)(H,185,217)(H,186,218)(H,187,219)(H,188,229)(H,206,207)(H,208,209)(H4,155,156,158)/t76-,77+,78+,79+,80+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,114-,115-,116-,117-,118-,119-/m0/s1","InChIKey":"DDPFHDCZUJFNAT-PZPWKVFESA-N","Average Mass":3363.827,"Monoisotopic Mass":3361.7994}
{"CAS":"652-67-5","Substance Name":"Isosorbide","IUPAC Name":"1,4:3,6-Dianhydro-D-glucitol","Molecular Formula":"C6H10O4","SMILES":"O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12","InChI":"InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1","InChIKey":"KLDXJTOLSGUMSJ-JGWLITMVSA-N","Average Mass":146.142,"Monoisotopic Mass":146.05791}
{"CAS":"81571-72-4","Substance Name":"Tellimagrandin II","IUPAC Name":"2,3,4,5,6,7-Hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate)","Molecular Formula":"C41H30O26","SMILES":"OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2","InChIKey":"JCGHAEBIBSEQAD-UHFFFAOYSA-N","Average Mass":938.665,"Monoisotopic Mass":938.10253}
{"CAS":"882-33-7","Substance Name":"Diphenyl disulfide","IUPAC Name":"1,1'-Disulfanediyldibenzene","Molecular Formula":"C12H10S2","SMILES":"S(SC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H","InChIKey":"GUUVPOWQJOLRAS-UHFFFAOYSA-N","Average Mass":218.33,"Monoisotopic Mass":218.02239}
{"CAS":"53306-54-0","Substance Name":"Bis(2-propylheptyl) phthalate","IUPAC Name":"Bis(2-propylheptyl) benzene-1,2-dicarboxylate","Molecular Formula":"C28H46O4","SMILES":"CCCCCC(CCC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CCC)CCCCC","InChI":"InChI=1S/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3","InChIKey":"MTYUOIVEVPTXFX-UHFFFAOYSA-N","Average Mass":446.672,"Monoisotopic Mass":446.33961}
{"CAS":"1038917-11-1","Substance Name":"rel-N-Cyano-N′′-methyl-N′-[[(2R,5R)-tetrahydro-5-(1H-imidazol-5-yl)-2-furanyl]methyl]guanidine","IUPAC Name":"N-Cyano-N''-{[(2R,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl}-N'-methylguanidine","Molecular Formula":"C11H16N6O","SMILES":"CNC(NC#N)=NC[C@H]1CC[C@@H](O1)C1=CN=CN1","InChI":"InChI=1S/C11H16N6O/c1-13-11(16-6-12)15-4-8-2-3-10(18-8)9-5-14-7-17-9/h5,7-8,10H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/t8-,10-/m1/s1","InChIKey":"CCOQWVUQXNRKKP-PSASIEDQSA-N","Average Mass":248.29,"Monoisotopic Mass":248.13856}
{"CAS":"13768-60-0","Substance Name":"Boron monofluoride","IUPAC Name":"Fluoroboranylidene","Molecular Formula":"BF","InChI":"InChI=1S/BF/c1-2","InChIKey":"YFSQMOVEGCCDJL-UHFFFAOYSA-N","Average Mass":29.81,"Monoisotopic Mass":30.00771}
{"CAS":"16223-63-5","Substance Name":"Khusimol","IUPAC Name":"[(3S,3aR,6R,8aS)-7,7-Dimethyl-8-methylideneoctahydro-1H-3a,6-methanoazulen-3-yl]methanol","Molecular Formula":"C15H24O","SMILES":"[H][C@@]12CC[C@]3(C1)[C@@H](CO)CC[C@]3([H])C(=C)C2(C)C","InChI":"InChI=1S/C15H24O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13-,15+/m1/s1","InChIKey":"OOYRHNIVDZZGQV-BHPKHCPMSA-N","Average Mass":220.356,"Monoisotopic Mass":220.18272}
{"CAS":"1019-45-0","Substance Name":"O-Methylbufotenine","IUPAC Name":"2-(5-Methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C13H18N2O","SMILES":"COC1=CC2=C(NC=C2CCN(C)C)C=C1","InChI":"InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3","InChIKey":"ZSTKHSQDNIGFLM-UHFFFAOYSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"11116-97-5","Substance Name":"Calcium lactate gluconate","IUPAC Name":"Calcium D-gluconate 2-hydroxypropanoate--water (5/4/6/2)","Molecular Formula":"C42H78Ca5O48","SMILES":"O.O.[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/4C6H12O7.6C3H6O3.5Ca.2H2O/c4*7-1-2(8)3(9)4(10)5(11)6(12)13;6*1-2(4)3(5)6;;;;;;;/h4*2-5,7-11H,1H2,(H,12,13);6*2,4H,1H3,(H,5,6);;;;;;2*1H2/q;;;;;;;;;;5*+2;;/p-10/t4*2-,3-,4+,5-;;;;;;;;;;;;;/m1111............./s1","InChIKey":"LVJCJXCOPLJXCU-SHQGLIOGSA-D","Average Mass":1551.428,"Monoisotopic Mass":1550.17921}
{"CAS":"462-88-4","Substance Name":"N-Carbamoyl-beta-alanine","IUPAC Name":"N-Carbamoyl-beta-alanine","Molecular Formula":"C4H8N2O3","SMILES":"NC(=O)NCCC(O)=O","InChI":"InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)","InChIKey":"JSJWCHRYRHKBBW-UHFFFAOYSA-N","Average Mass":132.119,"Monoisotopic Mass":132.05349}
{"CAS":"131807-57-3","Substance Name":"Famoxadone","IUPAC Name":"3-Anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione","Molecular Formula":"C22H18N2O4","SMILES":"CC1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC=C(OC2=CC=CC=C2)C=C1","InChI":"InChI=1/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3","InChIKey":"PCCSBWNGDMYFCW-UHFFFAOYSA-N","Average Mass":374.396,"Monoisotopic Mass":374.12666}
{"CAS":"68206-94-0","Substance Name":"Cloricromen","IUPAC Name":"Ethyl ({8-chloro-3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-1-benzopyran-7-yl}oxy)acetate","Molecular Formula":"C20H26ClNO5","SMILES":"CCOC(=O)COC1=C(Cl)C2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2","InChI":"InChI=1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3","InChIKey":"GYNNRVJJLAVVTQ-UHFFFAOYSA-N","Average Mass":395.88,"Monoisotopic Mass":395.14995}
{"CAS":"80-35-3","Substance Name":"Sulfamethoxypyridazine","IUPAC Name":"4-Amino-N-(6-methoxypyridazin-3-yl)benzene-1-sulfonamide","Molecular Formula":"C11H12N4O3S","SMILES":"COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1","InChI":"InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)","InChIKey":"VLYWMPOKSSWJAL-UHFFFAOYSA-N","Average Mass":280.3,"Monoisotopic Mass":280.06301}
{"CAS":"941678-49-5","Substance Name":"Ruxolitinib","IUPAC Name":"(3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile","Molecular Formula":"C17H18N6","SMILES":"N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1","InChI":"InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1","InChIKey":"HFNKQEVNSGCOJV-OAHLLOKOSA-N","Average Mass":306.373,"Monoisotopic Mass":306.15929}
{"CAS":"74711-43-6","Substance Name":"Zaltoprofen","IUPAC Name":"2-(10-Oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid","Molecular Formula":"C17H14O3S","SMILES":"CC(C(O)=O)C1=CC=C2SC3=CC=CC=C3C(=O)CC2=C1","InChI":"InChI=1/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)","InChIKey":"MUXFZBHBYYYLTH-UHFFFAOYSA-N","Average Mass":298.36,"Monoisotopic Mass":298.06637}
{"CAS":"162610-17-5","Substance Name":"Idraparinux","Molecular Formula":"C38H64O49S7","SMILES":"[H][C@]1(O[C@H]2[C@H](OC)[C@@H](OC)[C@]([H])(O[C@@H]3[C@@H](COS(O)(=O)=O)O[C@H](O[C@@]4([H])[C@H](OC)[C@@H](OC)[C@H](O[C@]5([H])[C@@H](COS(O)(=O)=O)O[C@H](OC)[C@H](OS(O)(=O)=O)[C@H]5OS(O)(=O)=O)O[C@H]4C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3OS(O)(=O)=O)O[C@@H]2C(O)=O)O[C@H](COS(O)(=O)=O)[C@@H](OC)[C@H](OC)[C@H]1OC","InChI":"InChI=1S/C38H64O49S7/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,34+,35-,36-,37-,38-/m1/s1","InChIKey":"AJBMORBNKXNZSF-COSHMZDQSA-N","Average Mass":1529.3,"Monoisotopic Mass":1528.05612}
{"CAS":"6441-77-6","Substance Name":"Dipotassium 3,6-dichloro-2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate","IUPAC Name":"Dipotassium 2',4',5',7'-tetrabromo-4,7-dichloro-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthene]-3',6'-bis(olate)","Molecular Formula":"C20H4Br4Cl2K2O5","SMILES":"[K+].[K+].[O-]C1=C(Br)C2=C(C=C1Br)C1(OC(=O)C3=C1C(Cl)=CC=C3Cl)C1=C(O2)C(Br)=C([O-])C(Br)=C1","InChI":"InChI=1S/C20H6Br4Cl2O5.2K/c21-7-3-5-17(13(23)15(7)27)30-18-6(4-8(22)16(28)14(18)24)20(5)12-10(26)2-1-9(25)11(12)19(29)31-20;;/h1-4,27-28H;;/q;2*+1/p-2","InChIKey":"JBBPTUVOZCXCSU-UHFFFAOYSA-L","Average Mass":792.96,"Monoisotopic Mass":787.54434}
{"CAS":"124-13-0","Substance Name":"Octanal","IUPAC Name":"Octanal","Molecular Formula":"C8H16O","SMILES":"CCCCCCCC=O","InChI":"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3","InChIKey":"NUJGJRNETVAIRJ-UHFFFAOYSA-N","Average Mass":128.215,"Monoisotopic Mass":128.12011}
{"CAS":"649735-63-7","Substance Name":"Brivanib alaninate","IUPAC Name":"(2R)-1-({4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl L-alaninate","Molecular Formula":"C22H24FN5O4","SMILES":"C[C@H](COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C)OC(=O)[C@H](C)N","InChI":"InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1","InChIKey":"LTEJRLHKIYCEOX-OCCSQVGLSA-N","Average Mass":441.463,"Monoisotopic Mass":441.18123}
{"CAS":"121-54-0","Substance Name":"Benzethonium chloride","IUPAC Name":"N-Benzyl-N,N-dimethyl-2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethan-1-aminium chloride","Molecular Formula":"C27H42ClNO2","SMILES":"[Cl-].CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1","InChIKey":"UREZNYTWGJKWBI-UHFFFAOYSA-M","Average Mass":448.09,"Monoisotopic Mass":447.29041}
{"CAS":"36507-31-0","Substance Name":"4-Methylhistamine","IUPAC Name":"2-(4-Methyl-1H-imidazol-5-yl)ethan-1-amine","Molecular Formula":"C6H11N3","SMILES":"CC1=C(CCN)NC=N1","InChI":"InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)","InChIKey":"UGYXPZQILZRKJJ-UHFFFAOYSA-N","Average Mass":125.175,"Monoisotopic Mass":125.0953}
{"CAS":"60-23-1","Substance Name":"Cysteamine","IUPAC Name":"2-Aminoethane-1-thiol","Molecular Formula":"C2H7NS","SMILES":"NCCS","InChI":"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","InChIKey":"UFULAYFCSOUIOV-UHFFFAOYSA-N","Average Mass":77.15,"Monoisotopic Mass":77.02992}
{"CAS":"1073-00-3","Substance Name":"2-Methylenecyclopropaneacetic acid","IUPAC Name":"(2-Methylidenecyclopropyl)acetic acid","Molecular Formula":"C6H8O2","SMILES":"OC(=O)CC1CC1=C","InChI":"InChI=1/C6H8O2/c1-4-2-5(4)3-6(7)8/h5H,1-3H2,(H,7,8)","InChIKey":"QJBXAEKEXKLLLZ-UHFFFAOYSA-N","Average Mass":112.128,"Monoisotopic Mass":112.05243}
{"CAS":"14452-57-4","Substance Name":"Magnesium peroxide (Mg(O2)​)","IUPAC Name":"[Hydrogen peroxido(2-)-kappa~2~O,O']magnesium","Molecular Formula":"MgO2","SMILES":"O1O[Mg]1","InChI":"InChI=1S/Mg.O2/c;1-2/q+2;-2","InChIKey":"SPAGIJMPHSUYSE-UHFFFAOYSA-N","Average Mass":56.303,"Monoisotopic Mass":55.97487}
{"CAS":"673-31-4","Substance Name":"Phenprobamate","IUPAC Name":"3-Phenylpropyl carbamate","Molecular Formula":"C10H13NO2","SMILES":"NC(=O)OCCCC1=CC=CC=C1","InChI":"InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)","InChIKey":"CAMYKONBWHRPDD-UHFFFAOYSA-N","Average Mass":179.219,"Monoisotopic Mass":179.09463}
{"CAS":"17242-52-3","Substance Name":"Potassium amide","IUPAC Name":"Potassium azanide","Molecular Formula":"H2KN","SMILES":"N[K]","InChI":"InChI=1S/K.H2N/h;1H2/q+1;-1","InChIKey":"FEMRXDWBWXQOGV-UHFFFAOYSA-N","Average Mass":55.121,"Monoisotopic Mass":54.98243}
{"CAS":"103170-78-1","Substance Name":"Anatoxin a(S)","IUPAC Name":"(5S)-5-[(Dimethylamino)methyl]-1-{[hydroxy(methoxy)phosphoryl]oxy}-4,5-dihydro-1H-imidazol-2-amine","Molecular Formula":"C7H17N4O4P","SMILES":"COP(O)(=O)ON1[C@@H](CN(C)C)CN=C1N","InChI":"InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m1/s1","InChIKey":"FYXHGVMFJYHPFX-ZCFIWIBFSA-N","Average Mass":252.211,"Monoisotopic Mass":252.09874}
{"CAS":"28950-34-7","Substance Name":"Tetrasulfur tetranitride","Molecular Formula":"N4S4","SMILES":"S1N=S=NSN=S=N1","InChI":"InChI=1S/N4S4/c1-5-2-7-4-8-3-6-1","InChIKey":"LTPQFVPQTZSJGS-UHFFFAOYSA-N","Average Mass":184.27,"Monoisotopic Mass":183.90058}
{"CAS":"5561-99-9","Substance Name":"11-cis-Eicosenoic acid","IUPAC Name":"(11Z)-Icos-11-enoic acid","Molecular Formula":"C20H38O2","SMILES":"CCCCCCCC\\C=C/CCCCCCCCCC(O)=O","InChI":"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-","InChIKey":"BITHHVVYSMSWAG-KTKRTIGZSA-N","Average Mass":310.522,"Monoisotopic Mass":310.28718}
{"CAS":"8012-54-2","Substance Name":"Donovan's solution","Molecular Formula":"AsHgI4","SMILES":"I[Hg].I[As](I)I","InChI":"InChI=1S/AsI3.Hg.HI/c2-1(3)4;;/h;;1H/q;+1;/p-1","InChIKey":"QLULWSBMTZWVDE-UHFFFAOYSA-M","Average Mass":783.13,"Monoisotopic Mass":784.51012}
{"CAS":"122-78-1","Substance Name":"Phenylacetaldehyde","IUPAC Name":"Phenylacetaldehyde","Molecular Formula":"C8H8O","SMILES":"O=CCC1=CC=CC=C1","InChI":"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2","InChIKey":"DTUQWGWMVIHBKE-UHFFFAOYSA-N","Average Mass":120.151,"Monoisotopic Mass":120.05751}
{"CAS":"12596-63-3","Substance Name":"Tricyclo[1.1.0.0~2,4~]tetraazane","IUPAC Name":"Tricyclo[1.1.0.0~2,4~]tetraazane","Molecular Formula":"N4","SMILES":"N12N3N1N23","InChI":"InChI=1S/N4/c1-2-3(1)4(1)2","InChIKey":"LVXZGECMVPLXCK-UHFFFAOYSA-N","Average Mass":56.028,"Monoisotopic Mass":56.0123}
{"CAS":"306279-95-8","Substance Name":"1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic acid","IUPAC Name":"1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid","Molecular Formula":"C10H16O4","SMILES":"CC1(C)C(CCC1(C)C(O)=O)C(O)=O","InChI":"InChI=1/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)","InChIKey":"LSPHULWDVZXLIL-UHFFFAOYSA-N","Average Mass":200.234,"Monoisotopic Mass":200.10486}
{"CAS":"544-72-9","Substance Name":"Punicic acid","IUPAC Name":"(9Z,11E,13Z)-Octadeca-9,11,13-trienoic acid","Molecular Formula":"C18H30O2","SMILES":"CCCC\\C=C/C=C/C=C\\CCCCCCCC(O)=O","InChI":"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-","InChIKey":"CUXYLFPMQMFGPL-BGDVVUGTSA-N","Average Mass":278.436,"Monoisotopic Mass":278.22458}
{"CAS":"50-33-9","Substance Name":"4-Butyl-1,2-diphenyl-3,5-Pyrazolidinedione","IUPAC Name":"4-Butyl-1,2-diphenylpyrazolidine-3,5-dione","Molecular Formula":"C19H20N2O2","SMILES":"CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3","InChIKey":"VYMDGNCVAMGZFE-UHFFFAOYSA-N","Average Mass":308.381,"Monoisotopic Mass":308.15248}
{"CAS":"6735-59-7","Substance Name":"Pralidoxime","IUPAC Name":"2-[(E)-(Hydroxyimino)methyl]-1-methylpyridin-1-ium","Molecular Formula":"C7H9N2O","SMILES":"C[N+]1=CC=CC=C1\\C=N\\O","InChI":"InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1","InChIKey":"JBKPUQTUERUYQE-UHFFFAOYSA-O","Average Mass":137.161,"Monoisotopic Mass":137.07094}
{"CAS":"24937-97-1","Substance Name":"Ethene, chlorotrifluoro-, polymer with chloroethene"}
{"CAS":"10049-25-9","Substance Name":"Chromium(2+) dibromide","IUPAC Name":"Chromium(2+) dibromide","Molecular Formula":"Br2Cr","SMILES":"[Cr++].[Br-].[Br-]","InChI":"InChI=1S/2BrH.Cr/h2*1H;/q;;+2/p-2","InChIKey":"XZQOHYZUWTWZBL-UHFFFAOYSA-L","Average Mass":211.804,"Monoisotopic Mass":209.77718}
{"CAS":"140835-14-9","Substance Name":"11-Hydroxy-3-(1',1'-dimethylheptyl)hexahydrocannabinol","IUPAC Name":"(6aR,9R,10aR)-9-(Hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C25H40O3","SMILES":"CCCCCCC(C)(C)C1=CC(O)=C2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)OC2=C1","InChI":"InChI=1S/C25H40O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h14-15,17,19-20,26-27H,6-13,16H2,1-5H3/t17-,19-,20-/m1/s1","InChIKey":"MVEVPDCVOXJVBD-MISYRCLQSA-N","Average Mass":388.592,"Monoisotopic Mass":388.29775}
{"CAS":"155974-00-8","Substance Name":"Ivabradine","IUPAC Name":"3-{3-[{[(7S)-3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one","Molecular Formula":"C27H36N2O5","SMILES":"COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1","InChI":"InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1","InChIKey":"ACRHBAYQBXXRTO-OAQYLSRUSA-N","Average Mass":468.594,"Monoisotopic Mass":468.26242}
{"CAS":"338-95-4","Substance Name":"Isoflupredone","IUPAC Name":"9-Fluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione","Molecular Formula":"C21H27FO5","SMILES":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1","InChIKey":"WAIJIHDWAKJCBX-BULBTXNYSA-N","Average Mass":378.44,"Monoisotopic Mass":378.18425}
{"CAS":"116714-46-6","Substance Name":"Novaluron","IUPAC Name":"N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide","Molecular Formula":"C17H9ClF8N2O4","SMILES":"FC(OC(F)(F)F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1","InChI":"InChI=1/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)","InChIKey":"NJPPVKZQTLUDBO-UHFFFAOYSA-N","Average Mass":492.71,"Monoisotopic Mass":492.01231}
{"CAS":"38333-35-6","Substance Name":"(Benzylideneacetone)iron tricarbonyl","Molecular Formula":"C12H12FeO3","SMILES":"[Fe++].C#[O].C#[O].CC(=O)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C10H10O.2CHO.Fe/c1-9(11)7-8-10-5-3-2-4-6-10;2*1-2;/h2-8H,1H3;2*1H;/q;;;+2/b8-7+;;;","InChIKey":"KAXJUPLHHNTJLB-SYVONOGFSA-N","Average Mass":260.069,"Monoisotopic Mass":260.01248}
{"CAS":"41088-52-2","Substance Name":"7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester","IUPAC Name":"Methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate","Molecular Formula":"C8H12O3","SMILES":"COC(=O)C1CCC2OC2C1","InChI":"InChI=1S/C8H12O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3","InChIKey":"QCGKUFZYSPBMAY-UHFFFAOYSA-N","Average Mass":156.181,"Monoisotopic Mass":156.07864}
{"CAS":"519148-48-2","Substance Name":"CJ-033466","IUPAC Name":"5-Amino-6-chloro-2-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}imidazo[1,2-a]pyridine-8-carboxamide","Molecular Formula":"C19H28ClN5O","SMILES":"CC(C)CN1CCC(CNC(=O)C2=CC(Cl)=C(N)N3C=C(C)N=C23)CC1","InChI":"InChI=1S/C19H28ClN5O/c1-12(2)10-24-6-4-14(5-7-24)9-22-19(26)15-8-16(20)17(21)25-11-13(3)23-18(15)25/h8,11-12,14H,4-7,9-10,21H2,1-3H3,(H,22,26)","InChIKey":"ISKHMDNIWXPUGR-UHFFFAOYSA-N","Average Mass":377.92,"Monoisotopic Mass":377.19824}
{"CAS":"7647-17-8","Substance Name":"Caesium chloride","IUPAC Name":"Caesium chloride","Molecular Formula":"ClCs","SMILES":"[Cl-].[Cs+]","InChI":"InChI=1S/ClH.Cs/h1H;/q;+1/p-1","InChIKey":"AIYUHDOJVYHVIT-UHFFFAOYSA-M","Average Mass":168.36,"Monoisotopic Mass":167.8743}
{"CAS":"54187-04-1","Substance Name":"Rilmenidine","IUPAC Name":"N-(Dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine","Molecular Formula":"C10H16N2O","SMILES":"C1CC1C(NC1=NCCO1)C1CC1","InChI":"InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)","InChIKey":"CQXADFVORZEARL-UHFFFAOYSA-N","Average Mass":180.251,"Monoisotopic Mass":180.12626}
{"CAS":"56518-41-3","Substance Name":"Brodimoprim","IUPAC Name":"5-[(4-Bromo-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine","Molecular Formula":"C13H15BrN4O2","SMILES":"COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1Br","InChI":"InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)","InChIKey":"BFCRRLMMHNLSCP-UHFFFAOYSA-N","Average Mass":339.193,"Monoisotopic Mass":338.03784}
{"CAS":"23163-51-1","Substance Name":"Methynodiol diacetate","IUPAC Name":"11-Methyl-3beta,11beta,17alpha-19-norpregn-4-en-20-yne-3,17-diyl diacetate","Molecular Formula":"C25H34O4","SMILES":"[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)C[C@H](C)[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C25H34O4/c1-6-25(29-17(4)27)12-11-22-21-9-7-18-13-19(28-16(3)26)8-10-20(18)23(21)15(2)14-24(22,25)5/h1,13,15,19-23H,7-12,14H2,2-5H3/t15-,19-,20-,21-,22-,23+,24-,25-/m0/s1","InChIKey":"GFIDKNMXIYHURY-YIHNMZODSA-N","Average Mass":398.543,"Monoisotopic Mass":398.24571}
{"CAS":"6879-74-9","Substance Name":"Himbacine","Molecular Formula":"C22H35NO2","SMILES":"[H][C@]12C[C@@]3([H])CCCC[C@]3([H])[C@@H](\\C=C\\[C@H]3CCC[C@H](C)N3C)[C@@]1([H])[C@H](C)OC2=O","InChI":"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1","InChIKey":"FMPNFDSPHNUFOS-LPJDIUFZSA-N","Average Mass":345.527,"Monoisotopic Mass":345.26678}
{"CAS":"12068-35-8","Substance Name":"Aluminum calcium iron oxide"}
{"CAS":"15793-38-1","Substance Name":"Quinazosin","IUPAC Name":"6,7-Dimethoxy-2-[4-(prop-2-en-1-yl)piperazin-1-yl]quinazolin-4-amine","Molecular Formula":"C17H23N5O2","SMILES":"COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC=C)CC1","InChI":"InChI=1S/C17H23N5O2/c1-4-5-21-6-8-22(9-7-21)17-19-13-11-15(24-3)14(23-2)10-12(13)16(18)20-17/h4,10-11H,1,5-9H2,2-3H3,(H2,18,19,20)","InChIKey":"HSIPLPKNLDWHSE-UHFFFAOYSA-N","Average Mass":329.404,"Monoisotopic Mass":329.18518}
{"CAS":"118785-03-8","Substance Name":"4-[[[1-[3-[(2,3-Dihydro-1H-inden-5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid","IUPAC Name":"4-[(1-{3-[(2,3-Dihydro-1H-inden-5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentane-1-carbonyl)amino]cyclohexane-1-carboxylic acid","Molecular Formula":"C29H41NO7","SMILES":"COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1","InChI":"InChI=1/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)","InChIKey":"ZTWZVMIYIIVABD-UHFFFAOYSA-N","Average Mass":515.647,"Monoisotopic Mass":515.2883}
{"CAS":"25569-53-3","Substance Name":"Butanedioic acid--ethane-1,2-diol (1/1)","IUPAC Name":"Butanedioic acid--ethane-1,2-diol (1/1)","Molecular Formula":"C6H12O6","SMILES":"OCCO.OC(=O)CCC(O)=O","InChI":"InChI=1S/C4H6O4.C2H6O2/c5-3(6)1-2-4(7)8;3-1-2-4/h1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2","InChIKey":"VJVOPINBJQWMNY-UHFFFAOYSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"56353-15-2","Substance Name":"N-Acetylcarnosine","IUPAC Name":"N-Acetyl-beta-alanyl-L-histidine","Molecular Formula":"C11H16N4O4","SMILES":"CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O","InChI":"InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1","InChIKey":"BKAYIFDRRZZKNF-VIFPVBQESA-N","Average Mass":268.273,"Monoisotopic Mass":268.11716}
{"CAS":"13425-39-3","Substance Name":"Etofylline nicotinate","IUPAC Name":"2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl pyridine-3-carboxylate","Molecular Formula":"C15H15N5O4","SMILES":"CN1C2=C(N(CCOC(=O)C3=CN=CC=C3)C=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3","InChIKey":"ZWIAODBBEZGVPY-UHFFFAOYSA-N","Average Mass":329.316,"Monoisotopic Mass":329.1124}
{"CAS":"NOCAS_1027450","Substance Name":"GM2 ganglioside","Molecular Formula":"C68H123N3O26","SMILES":"[H][C@](CO[C@]1([H])O[C@@]([H])(CO)[C@]([H])(O[C@@]2([H])O[C@@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@@]([H])(CO)[C@@H](O)[C@@H](O)[C@]3([H])NC(C)=O)[C@@]([H])(OC[C@]3(C[C@@H](O)[C@]([H])(NC(C)=O)[C@]([H])(O3)[C@@H](O)[C@@H](O)CO)C(O)=O)[C@@H]2O)[C@@H](O)[C@@H]1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)\\C=C\\CCCCCCCCCCCCC","InChI":"InChI=1S/C68H123N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-51(81)71-44(45(78)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-90-65-58(86)57(85)60(49(38-74)93-65)95-66-59(87)63(61(50(39-75)94-66)96-64-53(70-43(4)77)56(84)55(83)48(37-73)92-64)91-41-68(67(88)89)35-46(79)52(69-42(3)76)62(97-68)54(82)47(80)36-72/h31,33,44-50,52-66,72-75,78-80,82-87H,5-30,32,34-41H2,1-4H3,(H,69,76)(H,70,77)(H,71,81)(H,88,89)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65-,66-,68-/m1/s1","InChIKey":"USMMPBVNWHAJBE-YMEOXFOQSA-N","Average Mass":1398.727,"Monoisotopic Mass":1397.83948}
{"CAS":"3572-80-3","Substance Name":"Cyclazocine","IUPAC Name":"3-(Cyclopropylmethyl)-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C18H25NO","SMILES":"CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC1CC1","InChI":"InChI=1/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3","InChIKey":"YQYVFVRQLZMJKJ-UHFFFAOYSA-N","Average Mass":271.404,"Monoisotopic Mass":271.19361}
{"CAS":"20433-38-9","Substance Name":"Uracil glycol","Molecular Formula":"C4H6N2O4","SMILES":"OC1NC(=O)NC(=O)C1O","InChI":"InChI=1/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","InChIKey":"NHOKUDODDWSIAJ-UHFFFAOYSA-N","Average Mass":146.102,"Monoisotopic Mass":146.03276}
{"CAS":"14008-44-7","Substance Name":"Metopimazine","IUPAC Name":"1-{3-[2-(Methanesulfonyl)-10H-phenothiazin-10-yl]propyl}piperidine-4-carboxamide","Molecular Formula":"C22H27N3O3S2","SMILES":"CS(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CC2)C(N)=O)C=C1","InChI":"InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)","InChIKey":"BQDBKDMTIJBJLA-UHFFFAOYSA-N","Average Mass":445.6,"Monoisotopic Mass":445.14938}
{"CAS":"3017-60-5","Substance Name":"Cobalt(II) thiocyanate","IUPAC Name":"Cobalt(2+) bis(thiocyanate)","Molecular Formula":"C2CoN2S2","SMILES":"[Co++].[S-]C#N.[S-]C#N","InChI":"InChI=1S/2CHNS.Co/c2*2-1-3;/h2*3H;/q;;+2/p-2","InChIKey":"INDBQWVYFLTCFF-UHFFFAOYSA-L","Average Mass":175.09,"Monoisotopic Mass":174.88348}
{"CAS":"52829-30-8","Substance Name":"7-Chloro-1-(2,3-dihydroxypropyl)-5-(o-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","IUPAC Name":"7-Chloro-1-(2,3-dihydroxypropyl)-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C18H16ClFN2O3","SMILES":"OCC(O)CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1F","InChI":"InChI=1/C18H16ClFN2O3/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)21-8-17(25)22(16)9-12(24)10-23/h1-7,12,23-24H,8-10H2","InChIKey":"RCDQRWWSKKYAJG-UHFFFAOYSA-N","Average Mass":362.79,"Monoisotopic Mass":362.08335}
{"CAS":"3094-87-9","Substance Name":"Iron(II) acetate","IUPAC Name":"Iron(2+) diacetate","Molecular Formula":"C4H6FeO4","SMILES":"[Fe++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Fe/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"LNOZJRCUHSPCDZ-UHFFFAOYSA-L","Average Mass":173.933,"Monoisotopic Mass":173.96155}
{"CAS":"492-94-4","Substance Name":"alpha-Furil","IUPAC Name":"Di(furan-2-yl)ethane-1,2-dione","Molecular Formula":"C10H6O4","SMILES":"O=C(C(=O)C1=CC=CO1)C1=CC=CO1","InChI":"InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H","InChIKey":"SXPUVBFQXJHYNS-UHFFFAOYSA-N","Average Mass":190.154,"Monoisotopic Mass":190.02661}
{"CAS":"95-69-2","Substance Name":"4-Chloro-2-methylaniline","IUPAC Name":"4-Chloro-2-methylaniline","Molecular Formula":"C7H8ClN","SMILES":"CC1=C(N)C=CC(Cl)=C1","InChI":"InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3","InChIKey":"CXNVOWPRHWWCQR-UHFFFAOYSA-N","Average Mass":141.6,"Monoisotopic Mass":141.03453}
{"CAS":"25727-46-2","Substance Name":"Isopavine","Molecular Formula":"C20H23NO4","SMILES":"COC1=C(OC)C=C2[C@H]3CN[C@@H](CC2=C1)C1=CC(OC)=C(OC)C=C31","InChI":"InChI=1S/C20H23NO4/c1-22-17-6-11-5-16-14-9-20(25-4)19(24-3)8-13(14)15(10-21-16)12(11)7-18(17)23-2/h6-9,15-16,21H,5,10H2,1-4H3/t15-,16+/m1/s1","InChIKey":"ZNIIISXAGSAJQE-CVEARBPZSA-N","Average Mass":341.407,"Monoisotopic Mass":341.16271}
{"CAS":"479-91-4","Substance Name":"Casticin","IUPAC Name":"5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C19H18O8","SMILES":"COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1","InChI":"InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3","InChIKey":"PJQLSMYMOKWUJG-UHFFFAOYSA-N","Average Mass":374.345,"Monoisotopic Mass":374.10017}
{"CAS":"61-67-6","Substance Name":"4-Deoxypyridoxine","IUPAC Name":"5-(Hydroxymethyl)-2,4-dimethylpyridin-3-ol","Molecular Formula":"C8H11NO2","SMILES":"CC1=NC=C(CO)C(C)=C1O","InChI":"InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3","InChIKey":"KKOWAYISKWGDBG-UHFFFAOYSA-N","Average Mass":153.181,"Monoisotopic Mass":153.07898}
{"CAS":"885220-61-1","Substance Name":"Verucerfont","Molecular Formula":"C22H26N6O2","SMILES":"CC[C@H](NC1=CC(C)=NC2=C(C(C)=NN12)C1=C(C)C=C(OC)C=C1)C1=NC(C)=NO1","InChI":"InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1","InChIKey":"VKHVAUKFLBBZFJ-SFHVURJKSA-N","Average Mass":406.49,"Monoisotopic Mass":406.21172}
{"CAS":"7529-22-8","Substance Name":"4-Methylmorpholine 4-oxide","IUPAC Name":"4-Methyl-4-oxo-1,4lambda~5~-oxazinane","Molecular Formula":"C5H11NO2","SMILES":"C[N+]1([O-])CCOCC1","InChI":"InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3","InChIKey":"LFTLOKWAGJYHHR-UHFFFAOYSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"63224-90-8","Substance Name":"Hawkinsin","IUPAC Name":"S-[2-(Carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]cysteine","Molecular Formula":"C11H17NO6S","SMILES":"NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O","InChI":"InChI=1/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)","InChIKey":"SPXVLTDISXZSFM-UHFFFAOYSA-N","Average Mass":291.32,"Monoisotopic Mass":291.07766}
{"CAS":"8001-31-8","Substance Name":"Coconut oil"}
{"CAS":"2706-28-7","Substance Name":"C.I. Acid Yellow 9","IUPAC Name":"Disodium 2-amino-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate","Molecular Formula":"C12H9N3Na2O6S2","SMILES":"[Na+].[Na+].NC1=C(C=C(C=C1)N=NC1=CC=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C12H11N3O6S2.2Na/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;;/h1-7H,13H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2","InChIKey":"FPVGTPBMTFTMRT-UHFFFAOYSA-L","Average Mass":401.32,"Monoisotopic Mass":400.97282}
{"CAS":"944-22-9","Substance Name":"Fonofos","IUPAC Name":"O-Ethyl S-phenyl ethylphosphonodithioate","Molecular Formula":"C10H15OPS2","SMILES":"CCOP(=S)(CC)SC1=CC=CC=C1","InChI":"InChI=1/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","InChIKey":"KVGLBTYUCJYMND-UHFFFAOYSA-N","Average Mass":246.32,"Monoisotopic Mass":246.03019}
{"CAS":"7701-62-4","Substance Name":"Chlorisondamine","IUPAC Name":"4,5,6,7-Tetrachloro-2-methyl-2-[2-(trimethylazaniumyl)ethyl]-2,3-dihydro-1H-isoindol-2-ium","Molecular Formula":"C14H20Cl4N2","SMILES":"C[N+](C)(C)CC[N+]1(C)CC2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2C1","InChI":"InChI=1S/C14H20Cl4N2/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15/h5-8H2,1-4H3/q+2","InChIKey":"IXWDUZLHWJKVPX-UHFFFAOYSA-N","Average Mass":358.13,"Monoisotopic Mass":356.03696}
{"CAS":"140681-55-6","Substance Name":"Selectfluor","IUPAC Name":"1-(Chloromethyl)-4-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium bis[tetrafluoridoborate(1-)]","Molecular Formula":"C7H14B2ClF9N2","SMILES":"[B+3].[B+3].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].F[N+]12CC[N+](CCl)(CC1)CC2","InChI":"InChI=1S/C7H14ClFN2.2B.8FH/c8-7-10-1-4-11(9,5-2-10)6-3-10;;;;;;;;;;/h1-7H2;;;8*1H/q+2;2*+3;;;;;;;;/p-8","InChIKey":"WMVJBDVWOPFIKF-UHFFFAOYSA-F","Average Mass":354.26,"Monoisotopic Mass":354.08879}
{"CAS":"111-58-0","Substance Name":"N-(2-Hydroxyethyl)oleamide","IUPAC Name":"(9Z)-N-(2-Hydroxyethyl)octadec-9-enamide","Molecular Formula":"C20H39NO2","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(=O)NCCO","InChI":"InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-","InChIKey":"BOWVQLFMWHZBEF-KTKRTIGZSA-N","Average Mass":325.537,"Monoisotopic Mass":325.29808}
{"CAS":"10463-84-0","Substance Name":"Malvidin","IUPAC Name":"3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-1-ium","Molecular Formula":"C17H15O7","SMILES":"COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O","InChI":"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1","InChIKey":"KZMACGJDUUWFCH-UHFFFAOYSA-O","Average Mass":331.299,"Monoisotopic Mass":331.08123}
{"CAS":"7261-97-4","Substance Name":"Dantrolene","IUPAC Name":"1-({[5-(4-Nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione","Molecular Formula":"C14H10N4O5","SMILES":"[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O","InChI":"InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)","InChIKey":"OZOMQRBLCMDCEG-UHFFFAOYSA-N","Average Mass":314.257,"Monoisotopic Mass":314.06512}
{"CAS":"120068-37-3","Substance Name":"Fipronil","IUPAC Name":"5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethanesulfinyl)-1H-pyrazole-3-carbonitrile","Molecular Formula":"C12H4Cl2F6N4OS","SMILES":"NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F","InChI":"InChI=1/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2","InChIKey":"ZOCSXAVNDGMNBV-UHFFFAOYSA-N","Average Mass":437.14,"Monoisotopic Mass":435.93871}
{"CAS":"41575-94-4","Substance Name":"Carboplatin","IUPAC Name":"Diammine[cyclobutane-1,1-dicarboxylato(2-)-kappa~2~O~1~,O~1~]platinum","Molecular Formula":"C6H12N2O4Pt","SMILES":"[H][N]([H])([H])[Pt++]1([O-]C(=O)C2(CCC2)C(=O)[O-]1)[N]([H])([H])[H]","InChI":"InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2","InChIKey":"OLESAACUTLOWQZ-UHFFFAOYSA-L","Average Mass":371.256,"Monoisotopic Mass":371.0445}
{"CAS":"78-97-7","Substance Name":"Lactonitrile","IUPAC Name":"2-Hydroxypropanenitrile","Molecular Formula":"C3H5NO","SMILES":"CC(O)C#N","InChI":"InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3","InChIKey":"WOFDVDFSGLBFAC-UHFFFAOYSA-N","Average Mass":71.079,"Monoisotopic Mass":71.03711}
{"CAS":"25101-45-5","Substance Name":"Chlorotrifluoroethylene-ethylene polymer"}
{"CAS":"23445-02-5","Substance Name":"Cubebol","IUPAC Name":"(3aR,3bR,4S,7R,7aR)-3,7-Dimethyl-4-(propan-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol ","Molecular Formula":"C15H26O","SMILES":"CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13","InChI":"InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1","InChIKey":"KONGRWVLXLWGDV-BYGOPZEFSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"89289-91-8","Substance Name":"(2S)-2-(3,4-Dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl beta-D-glucopyranoside","IUPAC Name":"(2S)-2-(3,4-Dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside","Molecular Formula":"C23H28O10","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC2=C3CC[C@]([H])(OC3=CC(O)=C2)C2=CC(OC)=C(OC)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1","InChIKey":"ZNWIOJJMPZWSQO-YRDUZITASA-N","Average Mass":464.467,"Monoisotopic Mass":464.16825}
{"CAS":"542-76-7","Substance Name":"3-Chloropropionitrile","IUPAC Name":"3-Chloropropanenitrile","Molecular Formula":"C3H4ClN","SMILES":"ClCCC#N","InChI":"InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2","InChIKey":"GNHMRTZZNHZDDM-UHFFFAOYSA-N","Average Mass":89.52,"Monoisotopic Mass":89.00323}
{"CAS":"133029-32-0","Substance Name":"Polyaminopropyl biguanide"}
{"CAS":"869493-21-0","Substance Name":"PRX-03140","IUPAC Name":"4-Hydroxy-6-oxo-N-[3-(piperidin-1-yl)propyl]-7-(propan-2-yl)-6,7-dihydrothieno[2,3-b]pyridine-5-carboxamide","Molecular Formula":"C19H27N3O3S","SMILES":"CC(C)N1C2=C(C=CS2)C(O)=C(C(=O)NCCCN2CCCCC2)C1=O","InChI":"InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)","InChIKey":"SCHKZZSVELPJKU-UHFFFAOYSA-N","Average Mass":377.5,"Monoisotopic Mass":377.17731}
{"CAS":"18683-91-5","Substance Name":"Ambroxol","IUPAC Name":"(1r,4r)-4-{[(2-Amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol","Molecular Formula":"C13H18Br2N2O","SMILES":"NC1=C(Br)C=C(Br)C=C1CN[C@H]1CC[C@H](O)CC1","InChI":"InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11-","InChIKey":"JBDGDEWWOUBZPM-XYPYZODXSA-N","Average Mass":378.108,"Monoisotopic Mass":375.97859}
{"CAS":"126222-34-2","Substance Name":"Remikiren","IUPAC Name":"N-[(2S,3R,4S)-1-Cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-Nalpha-{(2S)-2-[(2-methylpropane-2-sulfonyl)methyl]-3-phenylpropanoyl}-L-histidinamide","Molecular Formula":"C33H50N4O6S","SMILES":"CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1","InChI":"InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1","InChIKey":"UXIGZRQVLGFTOU-VQXQMPIVSA-N","Average Mass":630.85,"Monoisotopic Mass":630.34511}
{"CAS":"2898-12-6","Substance Name":"Medazepam","IUPAC Name":"7-Chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine","Molecular Formula":"C16H15ClN2","SMILES":"CN1CCN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2","InChI":"InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3","InChIKey":"YLCXGBZIZBEVPZ-UHFFFAOYSA-N","Average Mass":270.76,"Monoisotopic Mass":270.09238}
{"CAS":"105-37-3","Substance Name":"Ethyl propionate","IUPAC Name":"Ethyl propanoate","Molecular Formula":"C5H10O2","SMILES":"CCOC(=O)CC","InChI":"InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3","InChIKey":"FKRCODPIKNYEAC-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"263357-41-1","Substance Name":"Guanacastepene A","IUPAC Name":"(1R,2R,6S,8aR,10aR)-5-Formyl-6-hydroxy-8a,10a-dimethyl-3-oxo-1-(propan-2-yl)-1,2,3,6,7,8,8a,9,10,10a-decahydrobenzo[f]azulen-2-yl acetate","Molecular Formula":"C22H30O5","SMILES":"CC(C)[C@H]1[C@@H](OC(C)=O)C(=O)C2=CC3=C(C=O)[C@@H](O)CC[C@@]3(C)CC[C@]12C","InChI":"InChI=1S/C22H30O5/c1-12(2)18-20(27-13(3)24)19(26)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10-12,17-18,20,25H,6-9H2,1-5H3/t17-,18-,20+,21-,22-/m0/s1","InChIKey":"KCPNSIPCHJTGHJ-MYHSIESUSA-N","Average Mass":374.477,"Monoisotopic Mass":374.20932}
{"CAS":"122-57-6","Substance Name":"Methyl styryl ketone","IUPAC Name":"4-Phenylbut-3-en-2-one","Molecular Formula":"C10H10O","SMILES":"CC(=O)C=CC1=CC=CC=C1","InChI":"InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3","InChIKey":"BWHOZHOGCMHOBV-UHFFFAOYSA-N","Average Mass":146.189,"Monoisotopic Mass":146.07316}
{"CAS":"226066-52-0","Substance Name":"(7alpha,11beta,17beta)-17-Hydroxy-7,11-dimethylestr-4-en-3-one","Molecular Formula":"C20H30O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)C[C@H](C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C20H30O2/c1-11-8-13-9-14(21)4-5-15(13)18-12(2)10-20(3)16(19(11)18)6-7-17(20)22/h9,11-12,15-19,22H,4-8,10H2,1-3H3/t11-,12+,15+,16+,17+,18-,19+,20+/m1/s1","InChIKey":"KVIKZOGGZHCGFH-RJMNTABLSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"674-82-8","Substance Name":"Diketene","IUPAC Name":"4-Methylideneoxetan-2-one","Molecular Formula":"C4H4O2","SMILES":"C=C1CC(=O)O1","InChI":"InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2","InChIKey":"WASQWSOJHCZDFK-UHFFFAOYSA-N","Average Mass":84.074,"Monoisotopic Mass":84.02113}
{"CAS":"106-35-4","Substance Name":"3-Heptanone","IUPAC Name":"Heptan-3-one","Molecular Formula":"C7H14O","SMILES":"CCCCC(=O)CC","InChI":"InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3","InChIKey":"NGAZZOYFWWSOGK-UHFFFAOYSA-N","Average Mass":114.188,"Monoisotopic Mass":114.10447}
{"CAS":"258516-89-1","Substance Name":"Fospropofol","IUPAC Name":"[2,6-Di(propan-2-yl)phenoxy]methyl dihydrogen phosphate","Molecular Formula":"C13H21O5P","SMILES":"CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O","InChI":"InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)","InChIKey":"QVNNONOFASOXQV-UHFFFAOYSA-N","Average Mass":288.28,"Monoisotopic Mass":288.11266}
{"CAS":"50924-49-7","Substance Name":"5-Hydroxy-1-beta-D-ribofuranosylimidazole-4-carboxamide","IUPAC Name":"5-Hydroxy-1-beta-D-ribofuranosyl-1H-imidazole-4-carboxamide","Molecular Formula":"C9H13N3O6","SMILES":"NC(=O)C1=C(O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1","InChIKey":"HZQDCMWJEBCWBR-UUOKFMHZSA-N","Average Mass":259.218,"Monoisotopic Mass":259.08044}
{"CAS":"128-66-5","Substance Name":"C.I. Vat Yellow 4","IUPAC Name":"Dibenzo[c,pqr]tetraphene-7,14-dione","Molecular Formula":"C24H12O2","SMILES":"O=C1C2=CC=CC=C2C2=CC=C3C(=O)C4=CC=CC=C4C4=CC=C1C2=C34","InChI":"InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H","InChIKey":"ZTWQZJLUUZHJGS-UHFFFAOYSA-N","Average Mass":332.358,"Monoisotopic Mass":332.08373}
{"CAS":"7789-17-5","Substance Name":"Cesium iodide (CsI)","IUPAC Name":"Caesium iodide","Molecular Formula":"CsI","SMILES":"I[Cs]","InChI":"InChI=1S/Cs.HI/h;1H/q+1;/p-1","InChIKey":"XQPRBTXUXXVTKB-UHFFFAOYSA-M","Average Mass":259.80992,"Monoisotopic Mass":259.80992}
{"CAS":"553-08-2","Substance Name":"Thonzonium bromide","IUPAC Name":"N-(2-{[(4-Methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)-N,N-dimethylhexadecan-1-aminium bromide","Molecular Formula":"C32H55BrN4O","SMILES":"[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(OC)C=C1)C1=NC=CC=N1","InChI":"InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1","InChIKey":"WBWDWFZTSDZAIG-UHFFFAOYSA-M","Average Mass":591.723,"Monoisotopic Mass":590.35592}
{"CAS":"26675-46-7","Substance Name":"Isoflurane","IUPAC Name":"2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane","Molecular Formula":"C3H2ClF5O","SMILES":"FC(F)OC(Cl)C(F)(F)F","InChI":"InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H","InChIKey":"PIWKPBJCKXDKJR-UHFFFAOYSA-N","Average Mass":184.49,"Monoisotopic Mass":183.97143}
{"CAS":"62498-67-3","Substance Name":"desmethylcitalopram","IUPAC Name":"1-(4-Fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile","Molecular Formula":"C19H19FN2O","SMILES":"CNCCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1","InChI":"InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3","InChIKey":"PTJADDMMFYXMMG-UHFFFAOYSA-N","Average Mass":310.372,"Monoisotopic Mass":310.14814}
{"CAS":"11138-42-4","Substance Name":"Mercury selenide","Molecular Formula":"HgSe","SMILES":"[Se--].[Hg++]","InChI":"InChI=1S/Hg.Se/q+2;-2","InChIKey":"PZWRDGVMERHXIK-UHFFFAOYSA-N","Average Mass":279.56,"Monoisotopic Mass":281.88716}
{"CAS":"134959-64-1","Substance Name":"AM-1220","IUPAC Name":"(1-{[(2R)-1-Methylpiperidin-2-yl]methyl}-1H-indol-3-yl)(naphthalen-1-yl)methanone","Molecular Formula":"C26H26N2O","SMILES":"CN1CCCC[C@@H]1CN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C26H26N2O/c1-27-16-7-6-11-20(27)17-28-18-24(22-13-4-5-15-25(22)28)26(29)23-14-8-10-19-9-2-3-12-21(19)23/h2-5,8-10,12-15,18,20H,6-7,11,16-17H2,1H3/t20-/m1/s1","InChIKey":"URKVBEKZCMUTQC-HXUWFJFHSA-N","Average Mass":382.507,"Monoisotopic Mass":382.20451}
{"CAS":"4945-47-5","Substance Name":"Bamipine","IUPAC Name":"N-Benzyl-1-methyl-N-phenylpiperidin-4-amine","Molecular Formula":"C19H24N2","SMILES":"CN1CCC(CC1)N(CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3","InChIKey":"VZSXTYKGYWISGQ-UHFFFAOYSA-N","Average Mass":280.415,"Monoisotopic Mass":280.19395}
{"CAS":"2320-86-7","Substance Name":"Enestebol","IUPAC Name":"4,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one","Molecular Formula":"C20H28O3","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)C=C[C@]12C","InChI":"InChI=1S/C20H28O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1","InChIKey":"XMPHGFYWQPUCAG-XMUHMHRVSA-N","Average Mass":316.441,"Monoisotopic Mass":316.20385}
{"CAS":"82-68-8","Substance Name":"Pentachloronitrobenzene","IUPAC Name":"1,2,3,4,5-Pentachloro-6-nitrobenzene","Molecular Formula":"C6Cl5NO2","SMILES":"[O-][N+](=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl","InChI":"InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9","InChIKey":"LKPLKUMXSAEKID-UHFFFAOYSA-N","Average Mass":295.32,"Monoisotopic Mass":292.83717}
{"CAS":"17074-00-9","Substance Name":"6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranose","Molecular Formula":"C12H22O10","SMILES":"[H][C@]1(CO[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11+,12+/m0/s1","InChIKey":"OVVGHDNPYGTYIT-PEPLWKDOSA-N","Average Mass":326.298,"Monoisotopic Mass":326.1213}
{"CAS":"1126-71-2","Substance Name":"N,N-Dimethylphenylethylamine","IUPAC Name":"N,N-Dimethyl-2-phenylethan-1-amine","Molecular Formula":"C10H15N","SMILES":"CN(C)CCC1=CC=CC=C1","InChI":"InChI=1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3","InChIKey":"TXOFSCODFRHERQ-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"27548-93-2","Substance Name":"Baccatin III","Molecular Formula":"C31H38O11","SMILES":"[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C","InChI":"InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1","InChIKey":"OVMSOCFBDVBLFW-VHLOTGQHSA-N","Average Mass":586.634,"Monoisotopic Mass":586.24141}
{"CAS":"948851-36-3","Substance Name":"Cucurbitacins"}
{"CAS":"34827-33-3","Substance Name":"Norsalsolinol","IUPAC Name":"1,2,3,4-Tetrahydroisoquinoline-6,7-diol","Molecular Formula":"C9H11NO2","SMILES":"OC1=C(O)C=C2CNCCC2=C1","InChI":"InChI=1S/C9H11NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-4,10-12H,1-2,5H2","InChIKey":"MBFUSGLXKQWVDW-UHFFFAOYSA-N","Average Mass":165.192,"Monoisotopic Mass":165.07898}
{"CAS":"41859-67-0","Substance Name":"Bezafibrate","IUPAC Name":"2-{4-[2-(4-Chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid","Molecular Formula":"C19H20ClNO4","SMILES":"CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O","InChI":"InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)","InChIKey":"IIBYAHWJQTYFKB-UHFFFAOYSA-N","Average Mass":361.82,"Monoisotopic Mass":361.10809}
{"CAS":"919-30-2","Substance Name":"3-Aminopropyltriethoxysilane","IUPAC Name":"3-(Triethoxysilyl)propan-1-amine","Molecular Formula":"C9H23NO3Si","SMILES":"CCO[Si](CCCN)(OCC)OCC","InChI":"InChI=1S/C9H23NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-10H2,1-3H3","InChIKey":"WYTZZXDRDKSJID-UHFFFAOYSA-N","Average Mass":221.372,"Monoisotopic Mass":221.14472}
{"CAS":"7783-51-9","Substance Name":"Gallium fluoride (GaF3)","IUPAC Name":"Gallium trifluoride","Molecular Formula":"F3Ga","SMILES":"F[Ga](F)F","InChI":"InChI=1S/3FH.Ga/h3*1H;/q;;;+3/p-3","InChIKey":"WXXZSFJVAMRMPV-UHFFFAOYSA-K","Average Mass":126.718,"Monoisotopic Mass":125.92078}
{"CAS":"12648-42-9","Substance Name":"Palladium hydride"}
{"CAS":"98569-63-2","Substance Name":"Mallotophenone","IUPAC Name":"1,1'-[Methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]di(ethan-1-one)","Molecular Formula":"C21H24O8","SMILES":"COC1=C(C)C(O)=C(C(C)=O)C(O)=C1CC1=C(O)C(C(C)=O)=C(O)C(C)=C1OC","InChI":"InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3","InChIKey":"JXSPGOIAWPYMGS-UHFFFAOYSA-N","Average Mass":404.415,"Monoisotopic Mass":404.14712}
{"CAS":"85136-71-6","Substance Name":"Tilisolol","IUPAC Name":"4-[3-(tert-Butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1(2H)-one","Molecular Formula":"C17H24N2O3","SMILES":"CN1C=C(OCC(O)CNC(C)(C)C)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3","InChIKey":"TWVUMMQUXMYOOH-UHFFFAOYSA-N","Average Mass":304.39,"Monoisotopic Mass":304.17869}
{"CAS":"55273-05-7","Substance Name":"Impromidine","IUPAC Name":"N''-[3-(1H-Imidazol-5-yl)propyl]-N-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine","Molecular Formula":"C14H23N7S","SMILES":"CC1=C(CSCCN\\C(N)=N\\CCCC2=CN=CN2)N=CN1","InChI":"InChI=1S/C14H23N7S/c1-11-13(21-10-19-11)8-22-6-5-18-14(15)17-4-2-3-12-7-16-9-20-12/h7,9-10H,2-6,8H2,1H3,(H,16,20)(H,19,21)(H3,15,17,18)","InChIKey":"MURRAGMMNAYLNA-UHFFFAOYSA-N","Average Mass":321.45,"Monoisotopic Mass":321.17356}
{"CAS":"1891-29-8","Substance Name":"Lactucin","IUPAC Name":"(3aR,4S,9aS,9bR)-4-Hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione","Molecular Formula":"C15H16O5","SMILES":"[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO)[C@]21[H]","InChI":"InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1","InChIKey":"VJQAFLAZRVKAKM-VZLIPTOUSA-N","Average Mass":276.288,"Monoisotopic Mass":276.09977}
{"CAS":"37087-94-8","Substance Name":"2-Chloro-5-(3,5-dimethylpiperidinosulphonyl)benzoic acid","IUPAC Name":"2-Chloro-5-[(3R,5S)-3,5-dimethylpiperidine-1-sulfonyl]benzoic acid","Molecular Formula":"C14H18ClNO4S","SMILES":"C[C@H]1C[C@@H](C)CN(C1)S(=O)(=O)C1=CC(C(O)=O)=C(Cl)C=C1","InChI":"InChI=1S/C14H18ClNO4S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-13(15)12(6-11)14(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)/t9-,10+","InChIKey":"IFXSWTIWFGIXQO-AOOOYVTPSA-N","Average Mass":331.81,"Monoisotopic Mass":331.06451}
{"CAS":"60616-74-2","Substance Name":"Magnesium hydride"}
{"CAS":"3068-00-6","Substance Name":"1,2,4-Butanetriol","IUPAC Name":"Butane-1,2,4-triol","Molecular Formula":"C4H10O3","SMILES":"OCCC(O)CO","InChI":"InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2","InChIKey":"ARXKVVRQIIOZGF-UHFFFAOYSA-N","Average Mass":106.121,"Monoisotopic Mass":106.06299}
{"CAS":"23163-42-0","Substance Name":"Metynodiol","IUPAC Name":"11beta-Methyl-17alpha-19-norpregn-4-en-20-yne-3beta,17-diol","Molecular Formula":"C21H30O2","SMILES":"C[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=C[C@@H](O)CC[C@@H]3[C@@H]12","InChI":"InChI=1S/C21H30O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,11,13,15-19,22-23H,5-10,12H2,2-3H3/t13-,15-,16-,17-,18-,19+,20-,21-/m0/s1","InChIKey":"DLTWUXUDIFVVOM-OSFPVTNASA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"16399-77-2","Substance Name":"Ferrous chloride dihydrate","Molecular Formula":"Cl2FeH2O","SMILES":"O.Cl[Fe]Cl","InChI":"InChI=1S/2ClH.Fe.H2O/h2*1H;;1H2/q;;+2;/p-2","InChIKey":"WQKHTJFZNMYFQC-UHFFFAOYSA-L","Average Mass":144.76,"Monoisotopic Mass":143.88321}
{"CAS":"111-43-3","Substance Name":"Propyl ether","IUPAC Name":"1-Propoxypropane","Molecular Formula":"C6H14O","SMILES":"CCCOCCC","InChI":"InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3","InChIKey":"POLCUAVZOMRGSN-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"117-96-4","Substance Name":"Diatrizoic acid","IUPAC Name":"3,5-Diacetamido-2,4,6-triiodobenzoic acid","Molecular Formula":"C11H9I3N2O4","SMILES":"CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I","InChI":"InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)","InChIKey":"YVPYQUNUQOZFHG-UHFFFAOYSA-N","Average Mass":613.916,"Monoisotopic Mass":613.76964}
{"CAS":"153719-23-4","Substance Name":"Thiamethoxam","IUPAC Name":"N-{3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene}nitramide","Molecular Formula":"C8H10ClN5O3S","SMILES":"CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O","InChI":"InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3","InChIKey":"NWWZPOKUUAIXIW-UHFFFAOYSA-N","Average Mass":291.71,"Monoisotopic Mass":291.01929}
{"CAS":"15194-73-7","Substance Name":"Astatine iodide (AtI)","Molecular Formula":"AtI","SMILES":"I[At]","InChI":"InChI=1S/AtI/c1-2","InChIKey":"KOUXDMBXGLPQDA-UHFFFAOYSA-N","Average Mass":336.904,"Monoisotopic Mass":336.904}
{"CAS":"1327-53-3","Substance Name":"Arsenic oxide (As2O3)","Molecular Formula":"As2O3","SMILES":"[O--].[O--].[O--].[As+3].[As+3]","InChI":"InChI=1S/2As.3O/q2*+3;3*-2","InChIKey":"QTLQKAJBUDWPIB-UHFFFAOYSA-N","Average Mass":197.84,"Monoisotopic Mass":197.82793}
{"CAS":"69-93-2","Substance Name":"Uric acid","IUPAC Name":"7,9-Dihydro-1H-purine-2,6,8(3H)-trione","Molecular Formula":"C5H4N4O3","SMILES":"O=C1NC2=C(N1)C(=O)NC(=O)N2","InChI":"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)","InChIKey":"LEHOTFFKMJEONL-UHFFFAOYSA-N","Average Mass":168.112,"Monoisotopic Mass":168.02834}
{"CAS":"507-19-7","Substance Name":"Propane, 2-bromo-2-methyl-","IUPAC Name":"2-Bromo-2-methylpropane","Molecular Formula":"C4H9Br","SMILES":"CC(C)(C)Br","InChI":"InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3","InChIKey":"RKSOPLXZQNSWAS-UHFFFAOYSA-N","Average Mass":137.02,"Monoisotopic Mass":135.98876}
{"CAS":"341-00-4","Substance Name":"Etifelmine","IUPAC Name":"2-(Diphenylmethylidene)butan-1-amine","Molecular Formula":"C17H19N","SMILES":"CCC(CN)=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3","InChIKey":"WNKCJOWTKXGERE-UHFFFAOYSA-N","Average Mass":237.346,"Monoisotopic Mass":237.15175}
{"CAS":"NOCAS_860832","Substance Name":"1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine","IUPAC Name":"1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine","Molecular Formula":"C28H30F2N2O","SMILES":"FC1=CC=C(C=C1)C(OCCN1CCN(C\\C=C\\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+","InChIKey":"DASHZBBQOARCMQ-QPJJXVBHSA-N","Average Mass":448.558,"Monoisotopic Mass":448.23262}
{"CAS":"108-65-6","Substance Name":"1-Methoxy-2-propyl acetate","IUPAC Name":"1-Methoxypropan-2-yl acetate","Molecular Formula":"C6H12O3","SMILES":"COCC(C)OC(C)=O","InChI":"InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3","InChIKey":"LLHKCFNBLRBOGN-UHFFFAOYSA-N","Average Mass":132.159,"Monoisotopic Mass":132.07864}
{"CAS":"10034-81-8","Substance Name":"Magnesium perchlorate","IUPAC Name":"Magnesium diperchlorate","Molecular Formula":"Cl2MgO8","SMILES":"[Mg++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/2ClHO4.Mg/c2*2-1(3,4)5;/h2*(H,2,3,4,5);/q;;+2/p-2","InChIKey":"MPCRDALPQLDDFX-UHFFFAOYSA-L","Average Mass":223.2,"Monoisotopic Mass":221.88206}
{"CAS":"12054-48-7","Substance Name":"Nickel hydroxide (Ni(OH)2)","IUPAC Name":"Nickel(2+) dihydroxide","Molecular Formula":"H2NiO2","SMILES":"[OH-].[OH-].[Ni++]","InChI":"InChI=1S/Ni.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"BFDHFSHZJLFAMC-UHFFFAOYSA-L","Average Mass":92.707,"Monoisotopic Mass":91.94082}
{"CAS":"70458-96-7","Substance Name":"Norfloxacin","IUPAC Name":"1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C16H18FN3O3","SMILES":"CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1","InChI":"InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)","InChIKey":"OGJPXUAPXNRGGI-UHFFFAOYSA-N","Average Mass":319.336,"Monoisotopic Mass":319.13322}
{"CAS":"110-05-4","Substance Name":"Di-tert-butyl peroxide","IUPAC Name":"2-(tert-Butylperoxy)-2-methylpropane","Molecular Formula":"C8H18O2","SMILES":"CC(C)(C)OOC(C)(C)C","InChI":"InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3","InChIKey":"LSXWFXONGKSEMY-UHFFFAOYSA-N","Average Mass":146.23,"Monoisotopic Mass":146.13068}
{"CAS":"110042-95-0","Substance Name":"Acemannan"}
{"CAS":"10045-95-1","Substance Name":"Neodymium nitrate (Nd(NO3)3)","IUPAC Name":"Neodymium trinitrate","Molecular Formula":"N3NdO9","SMILES":"[Nd+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/3NO3.Nd/c3*2-1(3)4;/q3*-1;+3","InChIKey":"CFYGEIAZMVFFDE-UHFFFAOYSA-N","Average Mass":330.254,"Monoisotopic Mass":327.87118}
{"CAS":"54763-99-4","Substance Name":"Tetrahydrocannabinol-C7","IUPAC Name":"(6aR,10aR)-3-Heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C23H34O2","SMILES":"[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCCCC)=CC(O)=C21","InChI":"InChI=1S/C23H34O2/c1-5-6-7-8-9-10-17-14-20(24)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h13-15,18-19,24H,5-12H2,1-4H3/t18-,19-/m1/s1","InChIKey":"OJTMRZHYTZMJKX-RTBURBONSA-N","Average Mass":342.523,"Monoisotopic Mass":342.25588}
{"CAS":"7790-85-4","Substance Name":"Cadmium tungstate","Molecular Formula":"CdO4W","SMILES":"[O--].[O--].[O--].[O--].[Cd++].[W+4]","InChI":"InChI=1S/Cd.4O.W/q+2;4*-2;+4","InChIKey":"MLPXNVDBFJVFFS-UHFFFAOYSA-N","Average Mass":360.25,"Monoisotopic Mass":361.83505}
{"CAS":"26042-63-7","Substance Name":"Silver hexafluorophosphate","IUPAC Name":"Silver(1+) hexafluoridophosphate(1-)","Molecular Formula":"AgF6P","SMILES":"[Ag+].F[P-](F)(F)(F)(F)F","InChI":"InChI=1S/Ag.F6P/c;1-7(2,3,4,5)6/q+1;-1","InChIKey":"SCQBROMTFBBDHF-UHFFFAOYSA-N","Average Mass":252.8324,"Monoisotopic Mass":251.86927}
{"CAS":"1717-00-6","Substance Name":"1,1-Dichloro-1-fluoroethane","IUPAC Name":"1,1-Dichloro-1-fluoroethane","Molecular Formula":"C2H3Cl2F","SMILES":"CC(F)(Cl)Cl","InChI":"InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3","InChIKey":"FRCHKSNAZZFGCA-UHFFFAOYSA-N","Average Mass":116.94,"Monoisotopic Mass":115.95958}
{"CAS":"1132656-73-5","Substance Name":"(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide","IUPAC Name":"(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide","Molecular Formula":"C19H14F3N3O3","SMILES":"C[C@@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F","InChI":"InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m1/s1","InChIKey":"JNGVJMBLXIUVRD-GOSISDBHSA-N","Average Mass":389.334,"Monoisotopic Mass":389.09873}
{"CAS":"2627-69-2","Substance Name":"Acadesine","IUPAC Name":"5-Amino-1-beta-D-ribofuranosyl-1H-imidazole-4-carboxamide","Molecular Formula":"C9H14N4O5","SMILES":"NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1","InChIKey":"RTRQQBHATOEIAF-UUOKFMHZSA-N","Average Mass":258.234,"Monoisotopic Mass":258.09642}
{"CAS":"13569-59-0","Substance Name":"Niobium chloride (NbCl3)","IUPAC Name":"Niobium(3+) trichloride","Molecular Formula":"Cl3Nb","SMILES":"Cl[Nb](Cl)Cl","InChI":"InChI=1S/3ClH.Nb/h3*1H;/q;;;+3/p-3","InChIKey":"VPDYSPXEGTXWEU-UHFFFAOYSA-K","Average Mass":199.26,"Monoisotopic Mass":197.81293}
{"CAS":"15176-29-1","Substance Name":"Edoxudine","IUPAC Name":"2'-Deoxy-5-ethyluridine","Molecular Formula":"C11H16N2O5","SMILES":"CCC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O","InChI":"InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1","InChIKey":"XACKNLSZYYIACO-DJLDLDEBSA-N","Average Mass":256.258,"Monoisotopic Mass":256.10592}
{"CAS":"1415-93-6","Substance Name":"Humic acids"}
{"CAS":"744-80-9","Substance Name":"Benzobarbital","IUPAC Name":"1-Benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C19H16N2O4","SMILES":"CCC1(C(=O)NC(=O)N(C(=O)C2=CC=CC=C2)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)","InChIKey":"QMOWPJIFTHVQMB-UHFFFAOYSA-N","Average Mass":336.347,"Monoisotopic Mass":336.11101}
{"CAS":"150915-41-6","Substance Name":"Perospirone","IUPAC Name":"(3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C23H30N4O2S","SMILES":"O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(CC1)C1=NSC2=C1C=CC=C2","InChI":"InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+","InChIKey":"FBVFZWUMDDXLLG-HDICACEKSA-N","Average Mass":426.58,"Monoisotopic Mass":426.20895}
{"CAS":"117279-73-9","Substance Name":"Israpafant","IUPAC Name":"4-(2-Chlorophenyl)-6,9-dimethyl-2-{2-[4-(2-methylpropyl)phenyl]ethyl}-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine","Molecular Formula":"C28H29ClN4S","SMILES":"CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=C(Cl)C=CC=C2)C=C1","InChI":"InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3","InChIKey":"RMSWMRJVUJSDGN-UHFFFAOYSA-N","Average Mass":489.08,"Monoisotopic Mass":488.18015}
{"CAS":"170851-70-4","Substance Name":"Ipamorelin","IUPAC Name":"2-Methylalanyl-3-(4H-imidazol-4-yl)-L-alanyl-3-(naphthalen-2-yl)-D-alanyl-D-phenylalanyl-L-lysinamide","Molecular Formula":"C38H49N9O5","SMILES":"CC(C)(N)C(=O)N[C@@H](CC1C=NC=N1)C(=O)N[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(N)=O","InChI":"InChI=1S/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,28-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t28?,29-,30+,31+,32-/m0/s1","InChIKey":"ZTQSJWKZYQJWLP-XUXLGOTHSA-N","Average Mass":711.868,"Monoisotopic Mass":711.38567}
{"CAS":"190-26-1","Substance Name":"Ovalene","IUPAC Name":"Ovalene","Molecular Formula":"C32H14","SMILES":"C1=CC2=C3C4=C5C6=C(C=CC7=C6C6=C(C=C7)C=CC7=C6C5=C5C(C=CC(C=C2)=C35)=C7)C=C14","InChI":"InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H","InChIKey":"LSQODMMMSXHVCN-UHFFFAOYSA-N","Average Mass":398.464,"Monoisotopic Mass":398.10955}
{"CAS":"113-78-0","Substance Name":"Demoxytocin","IUPAC Name":"1-{(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl}-\nL-prolyl-L-leucylglycinamide","Molecular Formula":"C43H65N11O12S2","SMILES":"[H][C@]1(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC","InChI":"InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1","InChIKey":"GTYWGUNQAMYZPF-QPLNMOKZSA-N","Average Mass":992.18,"Monoisotopic Mass":991.42556}
{"CAS":"72479-26-6","Substance Name":"Fenticonazole","IUPAC Name":"1-[2-(2,4-Dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1H-imidazole","Molecular Formula":"C24H20Cl2N2OS","SMILES":"ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CC=C(SC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2","InChIKey":"ZCJYUTQZBAIHBS-UHFFFAOYSA-N","Average Mass":455.4,"Monoisotopic Mass":454.06734}
{"CAS":"NOCAS_1336113","Substance Name":"Codinaeopsin","Molecular Formula":"C32H40N2O3","SMILES":"[H][C@@]1(\\C(C)=C\\C)C(C)=C[C@]2(C)C[C@H](C)C[C@H](C)[C@@]2([H])[C@]1([H])C(=O)C1=CC(O)(CC2=CNC3=CC=CC=C23)NC1=O","InChI":"InChI=1S/C32H40N2O3/c1-7-19(3)26-21(5)14-31(6)13-18(2)12-20(4)28(31)27(26)29(35)24-16-32(37,34-30(24)36)15-22-17-33-25-11-9-8-10-23(22)25/h7-11,14,16-18,20,26-28,33,37H,12-13,15H2,1-6H3,(H,34,36)/b19-7+/t18-,20+,26-,27-,28+,31+,32?/m1/s1","InChIKey":"FFIWOIAVVDGNHZ-ZQXRKGDHSA-N","Average Mass":500.683,"Monoisotopic Mass":500.30389}
{"CAS":"1558-67-4","Substance Name":"formic anhydride","Molecular Formula":"C2H2O3","SMILES":"O=COC=O","InChI":"InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H","InChIKey":"VGGRCVDNFAQIKO-UHFFFAOYSA-N","Average Mass":74.035,"Monoisotopic Mass":74.00039}
{"CAS":"142-08-5","Substance Name":"2(1H)-Pyridinone","IUPAC Name":"Pyridin-2(1H)-one","Molecular Formula":"C5H5NO","SMILES":"O=C1NC=CC=C1","InChI":"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","InChIKey":"UBQKCCHYAOITMY-UHFFFAOYSA-N","Average Mass":95.101,"Monoisotopic Mass":95.03711}
{"CAS":"463-04-7","Substance Name":"Pentyl nitrite","IUPAC Name":"Pentyl nitrite","Molecular Formula":"C5H11NO2","SMILES":"CCCCCON=O","InChI":"InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3","InChIKey":"CSDTZUBPSYWZDX-UHFFFAOYSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"618-39-3","Substance Name":"Benzenecarboximidamide","IUPAC Name":"Benzenecarboximidamide","Molecular Formula":"C7H8N2","SMILES":"NC(=N)C1=CC=CC=C1","InChI":"InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)","InChIKey":"PXXJHWLDUBFPOL-UHFFFAOYSA-N","Average Mass":120.155,"Monoisotopic Mass":120.06875}
{"CAS":"4757-55-5","Substance Name":"Dimetacrine","IUPAC Name":"3-(9,9-Dimethylacridin-10(9H)-yl)-N,N-dimethylpropan-1-amine","Molecular Formula":"C20H26N2","SMILES":"CN(C)CCCN1C2=CC=CC=C2C(C)(C)C2=C1C=CC=C2","InChI":"InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3","InChIKey":"RYQOGSFEJBUZBX-UHFFFAOYSA-N","Average Mass":294.442,"Monoisotopic Mass":294.2096}
{"CAS":"7789-61-9","Substance Name":"Antimony tribromide","IUPAC Name":"Tribromostibane","Molecular Formula":"Br3Sb","SMILES":"Br[Sb](Br)Br","InChI":"InChI=1S/3BrH.Sb/h3*1H;/q;;;+3/p-3","InChIKey":"RPJGYLSSECYURW-UHFFFAOYSA-K","Average Mass":361.472,"Monoisotopic Mass":357.65882}
{"CAS":"35035-05-3","Substance Name":"Timepidium bromide","IUPAC Name":"3-[Di(thiophen-2-yl)methylidene]-5-methoxy-1,1-dimethylpiperidin-1-ium bromide","Molecular Formula":"C17H22BrNOS2","SMILES":"[Br-].COC1CC(C[N+](C)(C)C1)=C(C1=CC=CS1)C1=CC=CS1","InChI":"InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1","InChIKey":"QTSXMEPZSHLZFF-UHFFFAOYSA-M","Average Mass":400.39,"Monoisotopic Mass":399.03262}
{"CAS":"5697-56-3","Substance Name":"Carbenoxolone","IUPAC Name":"3beta-[(3-Carboxypropanoyl)oxy]-11-oxoolean-12-en-30-oic acid","Molecular Formula":"C34H50O7","SMILES":"CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O","InChI":"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1","InChIKey":"OBZHEBDUNPOCJG-WBXJDKIVSA-N","Average Mass":570.767,"Monoisotopic Mass":570.35565}
{"CAS":"546141-08-6","Substance Name":"URB-597","IUPAC Name":"3'-Carbamoyl[1,1'-biphenyl]-3-yl cyclohexylcarbamate","Molecular Formula":"C20H22N2O3","SMILES":"NC(=O)C1=CC=CC(=C1)C1=CC(OC(=O)NC2CCCCC2)=CC=C1","InChI":"InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)","InChIKey":"ROFVXGGUISEHAM-UHFFFAOYSA-N","Average Mass":338.407,"Monoisotopic Mass":338.16304}
{"CAS":"76-38-0","Substance Name":"Methoxyflurane","IUPAC Name":"2,2-Dichloro-1,1-difluoro-1-methoxyethane","Molecular Formula":"C3H4Cl2F2O","SMILES":"COC(F)(F)C(Cl)Cl","InChI":"InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3","InChIKey":"RFKMCNOHBTXSMU-UHFFFAOYSA-N","Average Mass":164.96,"Monoisotopic Mass":163.96073}
{"CAS":"480-66-0","Substance Name":"Ethanone, 1-(2,4,6-trihydroxyphenyl)-","IUPAC Name":"1-(2,4,6-Trihydroxyphenyl)ethan-1-one","Molecular Formula":"C8H8O4","SMILES":"CC(=O)C1=C(O)C=C(O)C=C1O","InChI":"InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3","InChIKey":"XLEYFDVVXLMULC-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"1073-96-7","Substance Name":"5-Hydroxymaltol","IUPAC Name":"3,5-Dihydroxy-2-methyl-4H-pyran-4-one","Molecular Formula":"C6H6O4","SMILES":"CC1=C(O)C(=O)C(O)=CO1","InChI":"InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3","InChIKey":"SSSNQLHKSUJJTE-UHFFFAOYSA-N","Average Mass":142.11,"Monoisotopic Mass":142.02661}
{"CAS":"229971-81-7","Substance Name":"Exherin","IUPAC Name":"(4R,7S,10S,13S,16R)-16-Acetamido-13-[(1H-imidazol-5-yl)methyl]-10-methyl-6,9,12,15-tetraoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxamide","Molecular Formula":"C22H34N8O6S2","SMILES":"CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(N)=O)NC(C)=O","InChI":"InChI=1S/C22H34N8O6S2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33)/t11-,14-,15-,16-,17-/m0/s1","InChIKey":"FQVLRGLGWNWPSS-BXBUPLCLSA-N","Average Mass":570.68,"Monoisotopic Mass":570.20427}
{"CAS":"41085-99-8","Substance Name":"1,1′-Dioctadecyl-3,3,3′,3′-tetramethylindocarbocyanine perchlorate","Molecular Formula":"C59H97ClN2O4","SMILES":"[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(C)(C)C1=CC=CC1=[N+](CCCCCCCCCCCCCCCCCC)C2=CC=CC=C2C1(C)C","InChI":"InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1","InChIKey":"JVXZRNYCRFIEGV-UHFFFAOYSA-M","Average Mass":933.89,"Monoisotopic Mass":932.71369}
{"CAS":"3731-51-9","Substance Name":"2-Pyridinemethanamine","IUPAC Name":"1-(Pyridin-2-yl)methanamine","Molecular Formula":"C6H8N2","SMILES":"NCC1=CC=CC=N1","InChI":"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","InChIKey":"WOXFMYVTSLAQMO-UHFFFAOYSA-N","Average Mass":108.144,"Monoisotopic Mass":108.06875}
{"CAS":"60-30-0","Substance Name":"Pentamethazene","IUPAC Name":"N,N'-[(Methylazanediyl)di(ethane-2,1-diyl)]bis(N,N-dimethylethan-1-aminium)","Molecular Formula":"C13H33N3","SMILES":"CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC","InChI":"InChI=1S/C13H33N3/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2/h8-13H2,1-7H3/q+2","InChIKey":"NHWGPUVJQFTOQX-UHFFFAOYSA-N","Average Mass":231.427,"Monoisotopic Mass":231.26635}
{"CAS":"138261-41-3","Substance Name":"Imidacloprid","IUPAC Name":"N-{(2E)-1-[(6-Chloropyridin-3-yl)methyl]imidazolidin-2-ylidene}nitramide","Molecular Formula":"C9H10ClN5O2","SMILES":"[O-][N+](=O)\\N=C1/NCCN1CC1=CN=C(Cl)C=C1","InChI":"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)","InChIKey":"YWTYJOPNNQFBPC-UHFFFAOYSA-N","Average Mass":255.66,"Monoisotopic Mass":255.0523}
{"CAS":"183232-66-8","Substance Name":"AM251","IUPAC Name":"1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide","Molecular Formula":"C22H21Cl2IN4O","SMILES":"CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(I)C=C1","InChI":"InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)","InChIKey":"BUZAJRPLUGXRAB-UHFFFAOYSA-N","Average Mass":555.24,"Monoisotopic Mass":554.01371}
{"CAS":"114615-82-6","Substance Name":"Tetrapropylammonium perruthenate","IUPAC Name":"N,N,N-Tripropylpropan-1-aminium tetraoxidoruthenate(1-)","Molecular Formula":"C12H28NO4Ru","SMILES":"[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC","InChI":"InChI=1S/C12H28N.4O.Ru/c1-5-9-13(10-6-2,11-7-3)12-8-4;;;;;/h5-12H2,1-4H3;;;;;/q+1;;;;-1;","InChIKey":"NQSIKKSFBQCBSI-UHFFFAOYSA-N","Average Mass":351.43,"Monoisotopic Mass":352.10618}
{"CAS":"14455-29-9","Substance Name":"Aluminum carbonate (Al2(CO3)3)","IUPAC Name":"Aluminium carbonate (2/3)","Molecular Formula":"C3Al2O9","SMILES":"[Al+3].[Al+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O","InChI":"InChI=1S/3CH2O3.2Al/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6","InChIKey":"PPQREHKVAOVYBT-UHFFFAOYSA-H","Average Mass":233.987,"Monoisotopic Mass":233.91731}
{"CAS":"1146-99-2","Substance Name":"Clorindione","IUPAC Name":"2-(4-Chlorophenyl)-1H-indene-1,3(2H)-dione","Molecular Formula":"C15H9ClO2","SMILES":"ClC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H","InChIKey":"NJDUWAXIURWWLN-UHFFFAOYSA-N","Average Mass":256.69,"Monoisotopic Mass":256.02911}
{"CAS":"1373876-11-9","Substance Name":"[1-(Cyclohexylmethyl)-1H-indol-3-yl](1-naphthyl)methanone","Molecular Formula":"C26H25NO","SMILES":"O=C(C1=CN(CC2CCCCC2)C2=CC=CC=C12)C1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C26H25NO/c28-26(23-15-8-12-20-11-4-5-13-21(20)23)24-18-27(17-19-9-2-1-3-10-19)25-16-7-6-14-22(24)25/h4-8,11-16,18-19H,1-3,9-10,17H2","InChIKey":"HGJYPIZWMHHQKS-UHFFFAOYSA-N","Average Mass":367.492,"Monoisotopic Mass":367.19361}
{"CAS":"131-99-7","Substance Name":"5'-​Inosinic acid","IUPAC Name":"5'-Inosinic acid","Molecular Formula":"C10H13N4O8P","SMILES":"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=O","InChI":"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","InChIKey":"GRSZFWQUAKGDAV-KQYNXXCUSA-N","Average Mass":348.208,"Monoisotopic Mass":348.0471}
{"CAS":"3158-56-3","Substance Name":"1,3-Benzenediol, 5-pentadecyl-","IUPAC Name":"5-Pentadecylbenzene-1,3-diol","Molecular Formula":"C21H36O2","SMILES":"CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3","InChIKey":"KVVSCMOUFCNCGX-UHFFFAOYSA-N","Average Mass":320.517,"Monoisotopic Mass":320.27153}
{"CAS":"97-05-2","Substance Name":"Benzoic acid, 2-hydroxy-5-sulfo-","IUPAC Name":"2-Hydroxy-5-sulfobenzoic acid","Molecular Formula":"C7H6O6S","SMILES":"OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O","InChI":"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","InChIKey":"YCPXWRQRBFJBPZ-UHFFFAOYSA-N","Average Mass":218.18,"Monoisotopic Mass":217.98851}
{"CAS":"35825-58-2","Substance Name":"Borinic acid","Molecular Formula":"BH3O","SMILES":"BO","InChI":"InChI=1S/BH3O/c1-2/h2H,1H2","InChIKey":"UYANAUSDHIFLFQ-UHFFFAOYSA-N","Average Mass":29.83,"Monoisotopic Mass":30.0277}
{"CAS":"12310-44-0","Substance Name":"Erbium boride (ErB4)","IUPAC Name":"Bis(boranylidyne)bis(boranylidyne)erbium","Molecular Formula":"B4Er","SMILES":"B#[Er](#B)(#B)#B","InChI":"InChI=1S/4B.Er","InChIKey":"ZJQHBIRDYKOZLM-UHFFFAOYSA-N","Average Mass":210.5,"Monoisotopic Mass":209.96752}
{"CAS":"29767-20-2","Substance Name":"Teniposide","IUPAC Name":"(5S,5aR,8aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(thiophen-2-yl)methylidene]-beta-D-glucopyranoside","Molecular Formula":"C32H32O13S","SMILES":"[H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1","InChI":"InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1","InChIKey":"NRUKOCRGYNPUPR-QBPJDGROSA-N","Average Mass":656.66,"Monoisotopic Mass":656.15636}
{"CAS":"1104900-41-5","Substance Name":"Kettapeptin","Molecular Formula":"C48H78N8O15","SMILES":"CC[C@@](O)(C(=O)N[C@H]1[C@@H](OC(=O)[C@H](NC(=O)[C@@H]2CCCNN2C(=O)[C@@H](C)N(C)C(=O)[C@H](COC)N(O)C(=O)[C@H]2CCCNN2C1=O)[C@H](C)O)C(C)C)[C@@]1(O)CC[C@H](C)[C@H](O1)C(\\C)=C\\C(C)C(=O)C(\\C)=C\\C","InChI":"InChI=1/C48H78N8O15/c1-13-26(5)37(58)28(7)23-29(8)39-27(6)19-20-48(67,71-39)47(66,14-2)46(65)52-36-38(25(3)4)70-45(64)35(31(10)57)51-40(59)32-17-15-21-49-54(32)41(60)30(9)53(11)42(61)34(24-69-12)56(68)43(62)33-18-16-22-50-55(33)44(36)63/h13,23,25,27-28,30-36,38-39,49-50,57,66-68H,14-22,24H2,1-12H3,(H,51,59)(H,52,65)/b26-13+,29-23+/t27-,28?,30+,31-,32-,33+,34-,35+,36-,38-,39-,47+,48+/s2","InChIKey":"GXVLICYFXVVWOH-ZXOVFWBJNA-N","Average Mass":1007.193,"Monoisotopic Mass":1006.55866}
{"CAS":"75-79-6","Substance Name":"Methyltrichlorosilane","IUPAC Name":"Trichloro(methyl)silane","Molecular Formula":"CH3Cl3Si","SMILES":"C[Si](Cl)(Cl)Cl","InChI":"InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3","InChIKey":"JLUFWMXJHAVVNN-UHFFFAOYSA-N","Average Mass":149.47,"Monoisotopic Mass":147.90696}
{"CAS":"10028-18-9","Substance Name":"Nickel fluoride (NiF2)","IUPAC Name":"Nickel(2+) difluoride","Molecular Formula":"F2Ni","SMILES":"[F-].[F-].[Ni++]","InChI":"InChI=1S/2FH.Ni/h2*1H;/q;;+2/p-2","InChIKey":"DBJLJFTWODWSOF-UHFFFAOYSA-L","Average Mass":96.6902,"Monoisotopic Mass":95.93215}
{"CAS":"379270-37-8","Substance Name":"Tenofovir alafenamide","IUPAC Name":"Propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate","Molecular Formula":"C21H29N6O5P","SMILES":"CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)CN1C=NC2=C(N)N=CN=C12)OC1=CC=CC=C1","InChI":"InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1","InChIKey":"LDEKQSIMHVQZJK-CAQYMETFSA-N","Average Mass":476.474,"Monoisotopic Mass":476.19371}
{"CAS":"22047-25-2","Substance Name":"Acetylpyrazine","IUPAC Name":"1-(Pyrazin-2-yl)ethan-1-one","Molecular Formula":"C6H6N2O","SMILES":"CC(=O)C1=NC=CN=C1","InChI":"InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3","InChIKey":"DBZAKQWXICEWNW-UHFFFAOYSA-N","Average Mass":122.127,"Monoisotopic Mass":122.04801}
{"CAS":"1227-61-8","Substance Name":"Mefexamide","IUPAC Name":"N-[2-(Diethylamino)ethyl]-2-(4-methoxyphenoxy)acetamide","Molecular Formula":"C15H24N2O3","SMILES":"CCN(CC)CCNC(=O)COC1=CC=C(OC)C=C1","InChI":"InChI=1S/C15H24N2O3/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,16,18)","InChIKey":"HUNIPYLVUPMFCZ-UHFFFAOYSA-N","Average Mass":280.368,"Monoisotopic Mass":280.17869}
{"CAS":"62023-90-9","Substance Name":"Juncusol","IUPAC Name":"5-Ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol","Molecular Formula":"C18H18O2","SMILES":"CC1=C(O)C=CC2=C1CCC1=CC(O)=C(C)C(C=C)=C21","InChI":"InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3","InChIKey":"XNVMKPYDOHZJLR-UHFFFAOYSA-N","Average Mass":266.34,"Monoisotopic Mass":266.13068}
{"CAS":"22888-37-5","Substance Name":"5αlpha-Poriferastane","Molecular Formula":"C29H52","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](CC)C(C)C","InChI":"InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1","InChIKey":"GKBHKNPLNHLYHT-OHWAHKCESA-N","Average Mass":400.735,"Monoisotopic Mass":400.4069}
{"CAS":"112-95-8","Substance Name":"Eicosane","IUPAC Name":"Icosane","Molecular Formula":"C20H42","SMILES":"CCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3","InChIKey":"CBFCDTFDPHXCNY-UHFFFAOYSA-N","Average Mass":282.556,"Monoisotopic Mass":282.32865}
{"CAS":"3567-69-9","Substance Name":"Azorubine","IUPAC Name":"Disodium 4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate","Molecular Formula":"C20H12N2Na2O7S2","SMILES":"[Na+].[Na+].OC1=C(C=C(C2=C1C=CC=C2)S([O-])(=O)=O)N=NC1=C2C=CC=CC2=C(C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2","InChIKey":"YSVBPNGJESBVRM-UHFFFAOYSA-L","Average Mass":502.42,"Monoisotopic Mass":501.98813}
{"CAS":"213177-19-6","Substance Name":"delta-Trisphat","Molecular Formula":"C18Cl12O6P","SMILES":"[P+5].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1[O-].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1[O-].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1[O-]","InChI":"InChI=1S/3C6H2Cl4O2.P/c3*7-1-2(8)4(10)6(12)5(11)3(1)9;/h3*11-12H;/q;;;+5/p-6","InChIKey":"PVKJHGQQRMOYIQ-UHFFFAOYSA-H","Average Mass":768.57,"Monoisotopic Mass":762.57003}
{"CAS":"516-37-0","Substance Name":"Cerevisterol","Molecular Formula":"C28H46O3","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C","InChI":"InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1","InChIKey":"ARXHRTZAVQOQEU-BRVLHLJYSA-N","Average Mass":430.673,"Monoisotopic Mass":430.3447}
{"CAS":"1429-50-1","Substance Name":"Ethylenediaminetetra(methylenephosphonic acid)","IUPAC Name":"{Ethane-1,2-diylbis[nitrilobis(methylene)]}tetrakis(phosphonic acid)","Molecular Formula":"C6H20N2O12P4","SMILES":"OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O","InChI":"InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)","InChIKey":"NFDRPXJGHKJRLJ-UHFFFAOYSA-N","Average Mass":436.123,"Monoisotopic Mass":435.99667}
{"CAS":"287970-46-1","Substance Name":"Trimethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]azanium","Molecular Formula":"C11H16N5O3","SMILES":"C[N+](C)(C)CCNC1=CC=C(C2=NON=C12)[N+]([O-])=O","InChI":"InChI=1S/C11H16N5O3/c1-16(2,3)7-6-12-8-4-5-9(15(17)18)11-10(8)13-19-14-11/h4-5,12H,6-7H2,1-3H3/q+1","InChIKey":"CVUNMBFLPVSENX-UHFFFAOYSA-N","Average Mass":266.28,"Monoisotopic Mass":266.12477}
{"CAS":"89683-62-5","Substance Name":"Pagodane","Molecular Formula":"C20H20","SMILES":"C1C2C3C4CC5C3C1C13C6CC7C8C9CC(C68)C51C49C237","InChI":"InChI=1/C20H20/c1-5-13-7-2-8-14(13)6(1)18-10-3-9-15-11-4-12(16(10)15)20(8,18)19(7,11)17(5,9)18/h5-16H,1-4H2","InChIKey":"HRQVTWFSLAASTF-UHFFFAOYNA-N","Average Mass":260.38,"Monoisotopic Mass":260.1565}
{"CAS":"3758-34-7","Substance Name":"beta-Estradiol 17-propionate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl propanoate","Molecular Formula":"C21H28O3","SMILES":"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H28O3/c1-3-20(23)24-19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2/h5,7,12,16-19,22H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,19+,21+/m1/s1","InChIKey":"PQCRZWCSVWBYSC-AGRFSFNASA-N","Average Mass":328.452,"Monoisotopic Mass":328.20385}
{"CAS":"54818-11-0","Substance Name":"Cefsumide","Molecular Formula":"C17H20N4O6S2","SMILES":"[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC(NS(C)(=O)=O)=CC=C1)C(O)=O","InChI":"InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1","InChIKey":"OFKRKCHCYWQZLY-XHBSWPGZSA-N","Average Mass":440.49,"Monoisotopic Mass":440.08243}
{"CAS":"5434-20-8","Substance Name":"3-Aminophthalic acid","IUPAC Name":"3-Aminobenzene-1,2-dicarboxylic acid","Molecular Formula":"C8H7NO4","SMILES":"NC1=CC=CC(C(O)=O)=C1C(O)=O","InChI":"InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)","InChIKey":"WGLQHUKCXBXUDV-UHFFFAOYSA-N","Average Mass":181.147,"Monoisotopic Mass":181.03751}
{"CAS":"544-74-1","Substance Name":"6-Octadecynoic acid","IUPAC Name":"Octadec-6-ynoic acid","Molecular Formula":"C18H32O2","SMILES":"CCCCCCCCCCCC#CCCCCC(O)=O","InChI":"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-11,14-17H2,1H3,(H,19,20)","InChIKey":"GVZXZHWIIXHZOB-UHFFFAOYSA-N","Average Mass":280.452,"Monoisotopic Mass":280.24023}
{"CAS":"12039-14-4","Substance Name":"Uranium sulfide (US2)","IUPAC Name":"Bis(sulfido)uranium","Molecular Formula":"S2U","SMILES":"S=[U]=S","InChI":"InChI=1S/2S.U","InChIKey":"WVIWNKNSEUCOOX-UHFFFAOYSA-N","Average Mass":302.15,"Monoisotopic Mass":301.99493}
{"CAS":"501-98-4","Substance Name":"(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid","IUPAC Name":"(2E)-3-(4-Hydroxyphenyl)prop-2-enoic acid","Molecular Formula":"C9H8O3","SMILES":"OC(=O)\\C=C\\C1=CC=C(O)C=C1","InChI":"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","InChIKey":"NGSWKAQJJWESNS-ZZXKWVIFSA-N","Average Mass":164.16,"Monoisotopic Mass":164.04734}
{"CAS":"67-98-1","Substance Name":"MER-25","IUPAC Name":"1-{4-[2-(Diethylamino)ethoxy]phenyl}-2-(4-methoxyphenyl)-1-phenylethan-1-ol","Molecular Formula":"C27H33NO3","SMILES":"CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(OC)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3","InChIKey":"KDYQVUUCWUPJGE-UHFFFAOYSA-N","Average Mass":419.565,"Monoisotopic Mass":419.24604}
{"CAS":"556-88-7","Substance Name":"Nitroguanidine","IUPAC Name":"N-Nitroguanidine","Molecular Formula":"CH4N4O2","SMILES":"NC(=N)N[N+]([O-])=O","InChI":"InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)","InChIKey":"IDCPFAYURAQKDZ-UHFFFAOYSA-N","Average Mass":104.069,"Monoisotopic Mass":104.03342}
{"CAS":"6640-24-0","Substance Name":"1-(3-Chlorophenyl)piperazine","IUPAC Name":"1-(3-Chlorophenyl)piperazine","Molecular Formula":"C10H13ClN2","SMILES":"ClC1=CC(=CC=C1)N1CCNCC1","InChI":"InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2","InChIKey":"VHFVKMTVMIZMIK-UHFFFAOYSA-N","Average Mass":196.68,"Monoisotopic Mass":196.07673}
{"CAS":"280783-56-4","Substance Name":"Ro64-6198","IUPAC Name":"8-[(1S,3aS)-2,3,3a,4,5,6-Hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one","Molecular Formula":"C26H31N3O","SMILES":"[H][C@@]12CCCC3=C1C(=CC=C3)[C@]([H])(CC2)N1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1","InChI":"InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1","InChIKey":"JLFMYEAXZNPWBK-REWPJTCUSA-N","Average Mass":401.554,"Monoisotopic Mass":401.24671}
{"CAS":"1341-23-7","Substance Name":"Nicotinamide-beta-riboside","IUPAC Name":"3-Carbamoyl-1-beta-D-ribofuranosylpyridin-1-ium","Molecular Formula":"C11H15N2O5","SMILES":"NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1","InChIKey":"JLEBZPBDRKPWTD-TURQNECASA-O","Average Mass":255.249,"Monoisotopic Mass":255.09755}
{"CAS":"540-38-5","Substance Name":"4-Iodophenol","IUPAC Name":"4-Iodophenol","Molecular Formula":"C6H5IO","SMILES":"OC1=CC=C(I)C=C1","InChI":"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","InChIKey":"VSMDINRNYYEDRN-UHFFFAOYSA-N","Average Mass":220.009,"Monoisotopic Mass":219.93851}
{"CAS":"25038-71-5","Substance Name":"Ethylene-tetrafluoroethylene copolymer"}
{"CAS":"23140-52-5","Substance Name":"DL-Psicose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO","InChI":"InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/s2","InChIKey":"BJHIKXHVCXFQLS-JYOWSVNRNA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"7291-09-0","Substance Name":"Vinylsilane","IUPAC Name":"Ethenylsilane","Molecular Formula":"C2H6Si","SMILES":"[SiH3]C=C","InChI":"InChI=1S/C2H6Si/c1-2-3/h2H,1H2,3H3","InChIKey":"UKRDPEFKFJNXQM-UHFFFAOYSA-N","Average Mass":58.155,"Monoisotopic Mass":58.02388}
{"CAS":"96182-53-5","Substance Name":"Tebupirimfos","IUPAC Name":"O-(2-tert-Butylpyrimidin-5-yl) O-ethyl O-propan-2-yl phosphorothioate","Molecular Formula":"C13H23N2O3PS","SMILES":"CCOP(=S)(OC(C)C)OC1=CN=C(N=C1)C(C)(C)C","InChI":"InChI=1/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3","InChIKey":"AWYOMXWDGWUJHS-UHFFFAOYSA-N","Average Mass":318.37,"Monoisotopic Mass":318.1167}
{"CAS":"220099-91-2","Substance Name":"3'H-Spiro[4-azabicyclo[2.2.2]octane-2,2'-furo[2,3-b]pyridine]","IUPAC Name":"(2R)-3'H-Spiro[4-azabicyclo[2.2.2]octane-2,2'-furo[2,3-b]pyridine]","Molecular Formula":"C13H16N2O","SMILES":"C1C2=C(O[C@]11CN3CCC1CC3)N=CC=C2","InChI":"InChI=1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/t13-/m0/s1","InChIKey":"OCKIPDMKGPYYJS-ZDUSSCGKSA-N","Average Mass":216.284,"Monoisotopic Mass":216.12626}
{"CAS":"10361-44-1","Substance Name":"Bismuth nitrate","IUPAC Name":"Bismuth(3+) trinitrate","Molecular Formula":"BiN3O9","SMILES":"[Bi+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Bi.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"PPNKDDZCLDMRHS-UHFFFAOYSA-N","Average Mass":394.992,"Monoisotopic Mass":394.94385}
{"CAS":"7229-50-7","Substance Name":"Streptolydigin","IUPAC Name":"(2S)-2-{(2S,4E)-4-{(2E,4E,6R)-6-[(1R,2R,5R,6S,7R)-1,6-Dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxiran]-7-yl]-1-hydroxy-4-methylhepta-2,4-dien-1-ylidene}-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan\n-2-yl]-3,5-dioxopyrrolidin-2-yl}-N-methylpropanamide","Molecular Formula":"C32H44N2O9","SMILES":"[H][C@]12O[C@](C)(O[C@H]([C@H](C)\\C=C(/C)\\C=C\\C(\\O)=C3\\C(=O)[C@H]([C@H](C)C(=O)NC)N([C@@H]4CC[C@H](O)[C@H](C)O4)C3=O)[C@H]1C)[C@]1(CO1)C=C2","InChI":"InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1","InChIKey":"KVTPRMVXYZKLIG-NCAOFHFGSA-N","Average Mass":600.709,"Monoisotopic Mass":600.30468}
{"CAS":"24331-09-7","Substance Name":"2,2,2,2-Propanetetracarbonitrile","IUPAC Name":"Methanetetracarbonitrile","Molecular Formula":"C5N4","SMILES":"N#CC(C#N)(C#N)C#N","InChI":"InChI=1S/C5N4/c6-1-5(2-7,3-8)4-9","InChIKey":"XKGUKYPCHPHAJL-UHFFFAOYSA-N","Average Mass":116.083,"Monoisotopic Mass":116.0123}
{"CAS":"NOCAS_1337096","Substance Name":"(S,S)-Tetrahydrochrysene","Molecular Formula":"C22H24O2","SMILES":"CC[C@H]1CC2=C(C=CC(O)=C2)C2=C1C1=C(C[C@@H]2CC)C=C(O)C=C1","InChI":"InChI=1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m0/s1","InChIKey":"MASYAWHPJCQLSW-KBPBESRZSA-N","Average Mass":320.432,"Monoisotopic Mass":320.17763}
{"CAS":"2631-37-0","Substance Name":"Promecarb","IUPAC Name":"3-Methyl-5-(propan-2-yl)phenyl methylcarbamate","Molecular Formula":"C12H17NO2","SMILES":"CNC(=O)OC1=CC(=CC(C)=C1)C(C)C","InChI":"InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)","InChIKey":"DTAPQAJKAFRNJB-UHFFFAOYSA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"72-44-6","Substance Name":"Methaqualone","IUPAC Name":"2-Methyl-3-(2-methylphenyl)quinazolin-4(3H)-one","Molecular Formula":"C16H14N2O","SMILES":"CC1=C(C=CC=C1)N1C(C)=NC2=CC=CC=C2C1=O","InChI":"InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3","InChIKey":"JEYCTXHKTXCGPB-UHFFFAOYSA-N","Average Mass":250.301,"Monoisotopic Mass":250.11061}
{"CAS":"33817-09-3","Substance Name":"Levmetamfetamine","IUPAC Name":"(2R)-N-Methyl-1-phenylpropan-2-amine","Molecular Formula":"C10H15N","SMILES":"CN[C@H](C)CC1=CC=CC=C1","InChI":"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m1/s1","InChIKey":"MYWUZJCMWCOHBA-SECBINFHSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"106-23-0","Substance Name":"Citronellal","IUPAC Name":"3,7-Dimethyloct-6-enal","Molecular Formula":"C10H18O","SMILES":"CC(CCC=C(C)C)CC=O","InChI":"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3","InChIKey":"NEHNMFOYXAPHSD-UHFFFAOYSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"865-34-9","Substance Name":"Lithium methoxide","IUPAC Name":"Lithium methoxide","Molecular Formula":"CH3LiO","SMILES":"[Li+].C[O-]","InChI":"InChI=1S/CH3O.Li/c1-2;/h1H3;/q-1;+1","InChIKey":"JILPJDVXYVTZDQ-UHFFFAOYSA-N","Average Mass":37.97,"Monoisotopic Mass":38.03439}
{"CAS":"70435-06-2","Substance Name":"cis-5-(1,1-dimethylhexyl)-2-(3-hydroxycyclohexyl)-phenol","IUPAC Name":"2-[(1S,3R)-3-Hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol","Molecular Formula":"C20H32O2","SMILES":"[H][C@@]1(CCC[C@@H](O)C1)C1=CC=C(C=C1O)C(C)(C)CCCCC","InChI":"InChI=1S/C20H32O2/c1-4-5-6-12-20(2,3)16-10-11-18(19(22)14-16)15-8-7-9-17(21)13-15/h10-11,14-15,17,21-22H,4-9,12-13H2,1-3H3/t15-,17+/m0/s1","InChIKey":"KQUGQXNYBWYGAI-DOTOQJQBSA-N","Average Mass":304.474,"Monoisotopic Mass":304.24023}
{"CAS":"344413-67-8","Substance Name":"Lesogaberan","IUPAC Name":"[(2R)-3-Amino-2-fluoropropyl]phosphinic acid","Molecular Formula":"C3H9FNO2P","SMILES":"NC[C@@H](F)CP(O)=O","InChI":"InChI=1S/C3H9FNO2P/c4-3(1-5)2-8(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1","InChIKey":"LJNUIEQATDYXJH-GSVOUGTGSA-N","Average Mass":141.082,"Monoisotopic Mass":141.03549}
{"CAS":"103-83-3","Substance Name":"N,N-Dimethylbenzylamine","IUPAC Name":"N,N-Dimethyl-1-phenylmethanamine","Molecular Formula":"C9H13N","SMILES":"CN(C)CC1=CC=CC=C1","InChI":"InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3","InChIKey":"XXBDWLFCJWSEKW-UHFFFAOYSA-N","Average Mass":135.21,"Monoisotopic Mass":135.1048}
{"CAS":"81405-11-0","Substance Name":"4-Diphenylacetoxy-1,1-dimethylpiperidinium","IUPAC Name":"4-[(Diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium","Molecular Formula":"C21H26NO2","SMILES":"C[N+]1(C)CCC(CC1)OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1","InChIKey":"HYJRTXSYDAFGJK-UHFFFAOYSA-N","Average Mass":324.443,"Monoisotopic Mass":324.19581}
{"CAS":"64-17-5","Substance Name":"Ethanol","IUPAC Name":"Ethanol","Molecular Formula":"C2H6O","SMILES":"CCO","InChI":"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","InChIKey":"LFQSCWFLJHTTHZ-UHFFFAOYSA-N","Average Mass":46.069,"Monoisotopic Mass":46.04187}
{"CAS":"37199-66-9","Substance Name":"Potassium polysulfide"}
{"CAS":"68378-49-4","Substance Name":"Nisinic acid","IUPAC Name":"(6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosa-6,9,12,15,18,21-hexaenoic acid","Molecular Formula":"C24H36O2","SMILES":"CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O","InChI":"InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-","InChIKey":"YHGJECVSSKXFCJ-KUBAVDMBSA-N","Average Mass":356.55,"Monoisotopic Mass":356.27153}
{"CAS":"17083-68-0","Substance Name":"Tetrabromoauric acid","IUPAC Name":"Hydrogen tetrabromidoaurate(1-)","Molecular Formula":"AuBr4H","SMILES":"[H+].Br[Au-](Br)(Br)Br","InChI":"InChI=1S/Au.4BrH/h;4*1H/q+3;;;;/p-3","InChIKey":"ISCGOTZIVSCDBJ-UHFFFAOYSA-K","Average Mass":517.591,"Monoisotopic Mass":513.64775}
{"CAS":"75-20-7","Substance Name":"Calcium carbide (CaC2)","IUPAC Name":"Calcium ethynediide","Molecular Formula":"C2Ca","SMILES":"[Ca++].[C-]#[C-]","InChI":"InChI=1S/C2.Ca/c1-2;/q-2;+2","InChIKey":"UIXRSLJINYRGFQ-UHFFFAOYSA-N","Average Mass":64.1,"Monoisotopic Mass":63.96259}
{"CAS":"1480-19-9","Substance Name":"Fluanisone","IUPAC Name":"1-(4-Fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one","Molecular Formula":"C21H25FN2O2","SMILES":"COC1=CC=CC=C1N1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1","InChI":"InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3","InChIKey":"IRYFCWPNDIUQOW-UHFFFAOYSA-N","Average Mass":356.441,"Monoisotopic Mass":356.19001}
{"CAS":"68140-00-1","Substance Name":"Amides, coco, N-(hydroxyethyl)"}
{"CAS":"602-41-5","Substance Name":"Thiocolchicoside","IUPAC Name":"N-[(7S)-3-(beta-D-Glucopyranosyloxy)-1,2-dimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide","Molecular Formula":"C27H33NO10S","SMILES":"COC1=C(OC)C2=C(CC[C@H](NC(C)=O)C3=CC(=O)C(SC)=CC=C23)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1","InChIKey":"LEQAKWQJCITZNK-AXHKHJLKSA-N","Average Mass":563.62,"Monoisotopic Mass":563.18252}
{"CAS":"24967-94-0","Substance Name":"Dermatan sulfate"}
{"CAS":"1217-09-0","Substance Name":"Estrin","IUPAC Name":"Estra-1(10),2,4-triene","Molecular Formula":"C18H24","SMILES":"[H][C@@]12CCC[C@@]1(C)CC[C@]1([H])C3=CC=CC=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h2-3,5-6,15-17H,4,7-12H2,1H3/t15-,16-,17+,18+/m1/s1","InChIKey":"HLCRYAZDZCJZFG-BDXSIMOUSA-N","Average Mass":240.39,"Monoisotopic Mass":240.1878}
{"CAS":"102-08-9","Substance Name":"Thiocarbanilide","IUPAC Name":"N,N'-Diphenylthiourea","Molecular Formula":"C13H12N2S","SMILES":"S=C(NC1=CC=CC=C1)NC1=CC=CC=C1","InChI":"InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)","InChIKey":"FCSHMCFRCYZTRQ-UHFFFAOYSA-N","Average Mass":228.31,"Monoisotopic Mass":228.07212}
{"CAS":"2169446-41-5","Substance Name":"Hexedrone","Molecular Formula":"C13H19NO","SMILES":"CCCCC(NC)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C13H19NO/c1-3-4-10-12(14-2)13(15)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3","InChIKey":"BHIZKPHLTVLXIV-UHFFFAOYNA-N","Average Mass":205.301,"Monoisotopic Mass":205.14666}
{"CAS":"102648-38-4","Substance Name":"Bufagin"}
{"CAS":"1000578-26-6","Substance Name":"(2S)-1,2,3,4-Tetrahydro-N,N-dimethyl-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-naphthalenamine","Molecular Formula":"C21H28","SMILES":"CC(C)[C@H]1CCC2=C(C=CC=C2C1)C1=C(C)C(C)C=C1C","InChI":"InChI=1S/C21H28/c1-13(2)17-9-10-19-18(12-17)7-6-8-20(19)21-15(4)11-14(3)16(21)5/h6-8,11,13-14,17H,9-10,12H2,1-5H3/t14?,17-/m0/s1","InChIKey":"UWGSHJMPGMOBND-JRZJBTRGSA-N","Average Mass":280.455,"Monoisotopic Mass":280.2191}
{"CAS":"150824-47-8","Substance Name":"(E)-Nitenpyram","IUPAC Name":"(E)-N~1~-[(6-Chloropyridin-3-yl)methyl]-N~1~-ethyl-N'~1~-methyl-2-nitroethene-1,1-diamine","Molecular Formula":"C11H15ClN4O2","SMILES":"CCN(CC1=CC=C(Cl)N=C1)C(\\NC)=C\\[N+]([O-])=O","InChI":"InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+","InChIKey":"CFRPSFYHXJZSBI-DHZHZOJOSA-N","Average Mass":270.72,"Monoisotopic Mass":270.08835}
{"CAS":"5650-44-2","Substance Name":"1-Propanone, 2-(methylamino)-1-phenyl-","IUPAC Name":"2-(Methylamino)-1-phenylpropan-1-one","Molecular Formula":"C10H13NO","SMILES":"CNC(C)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3","InChIKey":"LPLLVINFLBSFRP-UHFFFAOYSA-N","Average Mass":163.22,"Monoisotopic Mass":163.09971}
{"CAS":"15117-48-3","Substance Name":"Plutonium 239","IUPAC Name":"(~239~Pu)Plutonium","Molecular Formula":"[239Pu]","SMILES":"[239Pu]","InChI":"InChI=1S/Pu/i1-5","InChIKey":"OYEHPCDNVJXUIW-FTXFMUIASA-N","Average Mass":239.05216,"Monoisotopic Mass":239.05216}
{"CAS":"61665-15-4","Substance Name":"(11alpha,17alpha)-11-Methoxy-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol","IUPAC Name":"11alpha-Methoxy-17alpha-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol","Molecular Formula":"C21H26O3","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)C[C@@H](OC)[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18+,19+,20-,21-/m0/s1","InChIKey":"MTMZZIPTQITGCY-QHOCJJNXSA-N","Average Mass":326.436,"Monoisotopic Mass":326.1882}
{"CAS":"93821-75-1","Substance Name":"3-(3-Butynyl)-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocine-6,8-diol","Molecular Formula":"C18H23NO2","SMILES":"CC1(C)[C@@H]2CC3=CC=C(O)C=C3[C@@]1(O)CCN2CCC#C","InChI":"InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3/t16-,18-/m0/s1","InChIKey":"YEFFVIUQXXNVGG-WMZOPIPTSA-N","Average Mass":285.387,"Monoisotopic Mass":285.17288}
{"CAS":"33570-04-6","Substance Name":"Bilobalide","IUPAC Name":"(3aS,5aR,8aS,9R,10aS)-9-tert-Butyl-8,9-dihydroxydihydro-4H,5aH,9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione","Molecular Formula":"C15H18O8","SMILES":"[H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2","InChI":"InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1","InChIKey":"MOLPUWBMSBJXER-YDGSQGCISA-N","Average Mass":326.301,"Monoisotopic Mass":326.10017}
{"CAS":"NOCAS_1022041","Substance Name":"Phos-Chek"}
{"CAS":"41020-68-2","Substance Name":"Mexrenoic acid","IUPAC Name":"3-[(1R,3aS,3bR,9aR,9bS,11aS)-1-Hydroxy-4-(methoxycarbonyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]propanoic acid (incorrect configura\ntion definition!, non-preferred name)","Molecular Formula":"C24H34O6","SMILES":"COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(O)=O)[C@H]12","InChI":"InChI=1S/C24H34O6/c1-22-8-4-15(25)12-14(22)13-16(21(28)30-3)20-17(22)5-9-23(2)18(20)6-10-24(23,29)11-7-19(26)27/h12,16-18,20,29H,4-11,13H2,1-3H3,(H,26,27)/t16-,17+,18+,20-,22+,23+,24-/m1/s1","InChIKey":"JBXXREPMUABISH-RGKMBJPFSA-N","Average Mass":418.53,"Monoisotopic Mass":418.23554}
{"CAS":"84145-89-1","Substance Name":"Almoxatone","IUPAC Name":"(5R)-3-{4-[(3-Chlorophenyl)methoxy]phenyl}-5-[(methylamino)methyl]-1,3-oxazolidin-2-one","Molecular Formula":"C18H19ClN2O3","SMILES":"CNC[C@@H]1CN(C(=O)O1)C1=CC=C(OCC2=CC(Cl)=CC=C2)C=C1","InChI":"InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1","InChIKey":"KYXSTSXVEXKFJI-QGZVFWFLSA-N","Average Mass":346.81,"Monoisotopic Mass":346.10842}
{"CAS":"35989-16-3","Substance Name":"N-Methyl-L-glutamic acid","Molecular Formula":"C6H11NO4","SMILES":"CN[C@@H](CCC(O)=O)C(O)=O","InChI":"InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1","InChIKey":"XLBVNMSMFQMKEY-BYPYZUCNSA-N","Average Mass":161.157,"Monoisotopic Mass":161.06881}
{"CAS":"15035-72-0","Substance Name":"Hydrosulfide","IUPAC Name":"Hydrosulfide","Molecular Formula":"HS","SMILES":"[SH-]","InChI":"InChI=1S/H2S/h1H2/p-1","InChIKey":"RWSOTUBLDIXVET-UHFFFAOYSA-M","Average Mass":33.07,"Monoisotopic Mass":32.98045}
{"CAS":"174636-32-9","Substance Name":"Talnetant","IUPAC Name":"3-Hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide","Molecular Formula":"C25H22N2O2","SMILES":"CC[C@H](NC(=O)C1=C2C=CC=CC2=NC(C2=CC=CC=C2)=C1O)C1=CC=CC=C1","InChI":"InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1","InChIKey":"BIAVGWDGIJKWRM-FQEVSTJZSA-N","Average Mass":382.463,"Monoisotopic Mass":382.16813}
{"CAS":"550-24-3","Substance Name":"Embelin","IUPAC Name":"2,5-Dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C17H26O4","SMILES":"CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O","InChI":"InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3","InChIKey":"IRSFLDGTOHBADP-UHFFFAOYSA-N","Average Mass":294.391,"Monoisotopic Mass":294.18311}
{"CAS":"90132-33-5","Substance Name":"3,4-Dimethoxy-5-propoxybenzeneethanamine","IUPAC Name":"2-(3,4-Dimethoxy-5-propoxyphenyl)ethan-1-amine","Molecular Formula":"C13H21NO3","SMILES":"CCCOC1=CC(CCN)=CC(OC)=C1OC","InChI":"InChI=1S/C13H21NO3/c1-4-7-17-12-9-10(5-6-14)8-11(15-2)13(12)16-3/h8-9H,4-7,14H2,1-3H3","InChIKey":"LRMHEQAATQTVRI-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"66-40-0","Substance Name":"Tetraethylammonium","IUPAC Name":"N,N,N-Triethylethanaminium","Molecular Formula":"C8H20N","SMILES":"CC[N+](CC)(CC)CC","InChI":"InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1","InChIKey":"CBXCPBUEXACCNR-UHFFFAOYSA-N","Average Mass":130.254,"Monoisotopic Mass":130.15903}
{"CAS":"525-57-5","Substance Name":"Harmalol","IUPAC Name":"1-Methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol","Molecular Formula":"C12H12N2O","SMILES":"CC1=NCCC2=C1NC1=CC(O)=CC=C21","InChI":"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3","InChIKey":"RHVPEFQDYMMNSY-UHFFFAOYSA-N","Average Mass":200.241,"Monoisotopic Mass":200.09496}
{"CAS":"12036-02-1","Substance Name":"Osmium(4+) dioxide","IUPAC Name":"Osmium(4+) dioxide","Molecular Formula":"O2Os","SMILES":"[O--].[O--].[Os+4]","InChI":"InChI=1S/2O.Os/q2*-2;+4","InChIKey":"UNGPIBBXHTZPLC-UHFFFAOYSA-N","Average Mass":222.23,"Monoisotopic Mass":223.95131}
{"CAS":"19794-93-5","Substance Name":"Trazodone","IUPAC Name":"2-{3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one","Molecular Formula":"C19H22ClN5O","SMILES":"ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1","InChI":"InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2","InChIKey":"PHLBKPHSAVXXEF-UHFFFAOYSA-N","Average Mass":371.87,"Monoisotopic Mass":371.15129}
{"CAS":"12116-82-4","Substance Name":"Bis(cyclopentadienyl)titanium(1+) pentasulfide","IUPAC Name":"Bis(eta~5~-cyclopentadienylato)[pentasulfanato(2-)-kappa~2~S~1~,S~5~]titanium","Molecular Formula":"C10H10S5Ti","SMILES":"[S-]1SSS[S-][Ti+4]1123456789[C]%10(=[C]1([H])[C-]2([H])[C]3([H])=[C]4%10[H])[H].[H][C]51=[C]6([C]7([H])=[C]8([H])[C-]91[H])[H]","InChI":"InChI=1S/2C5H5.H2S5.Ti/c2*1-2-4-5-3-1;1-3-5-4-2;/h2*1-5H;1-2H;/q2*-1;;+4/p-2","InChIKey":"JDSOAGYVYGEMJJ-UHFFFAOYSA-L","Average Mass":338.36,"Monoisotopic Mass":337.88655}
{"CAS":"524-38-9","Substance Name":"1H-Isoindole-1,3(2H)-dione, 2-hydroxy-","IUPAC Name":"2-Hydroxy-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C8H5NO3","SMILES":"ON1C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H","InChIKey":"CFMZSMGAMPBRBE-UHFFFAOYSA-N","Average Mass":163.132,"Monoisotopic Mass":163.02694}
{"CAS":"10027-07-3","Substance Name":"Octanedioyl dichloride","IUPAC Name":"Octanedioyl dichloride","Molecular Formula":"C8H12Cl2O2","SMILES":"ClC(=O)CCCCCCC(Cl)=O","InChI":"InChI=1S/C8H12Cl2O2/c9-7(11)5-3-1-2-4-6-8(10)12/h1-6H2","InChIKey":"PUIBKAHUQOOLSW-UHFFFAOYSA-N","Average Mass":211.08,"Monoisotopic Mass":210.02143}
{"CAS":"642928-07-2","Substance Name":"Homosildenafil","IUPAC Name":"5-[2-Ethoxy-5-(4-ethylpiperazine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one","Molecular Formula":"C23H32N6O4S","SMILES":"CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1","InChI":"InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)","InChIKey":"MJEXYQIZUOHDGY-UHFFFAOYSA-N","Average Mass":488.61,"Monoisotopic Mass":488.22057}
{"CAS":"167305-00-2","Substance Name":"Omapatrilat","IUPAC Name":"(4S,7S,10aS)-5-Oxo-4-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}octahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid","Molecular Formula":"C19H24N2O4S2","SMILES":"OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)CC3=CC=CC=C3)C(=O)N12","InChI":"InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1","InChIKey":"LVRLSYPNFFBYCZ-VGWMRTNUSA-N","Average Mass":408.53,"Monoisotopic Mass":408.11775}
{"CAS":"28971-58-6","Substance Name":"Acrocinonide [INN:DCF]","IUPAC Name":"(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-8-Ethenyl-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-on\ne","Molecular Formula":"C24H29FO6","SMILES":"C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1OC(O[C@@]21C(=O)CO)C=C","InChI":"InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15-,16-,17-,19+,20?,21-,22-,23-,24+/m0/s1","InChIKey":"JGSKXHVNDZFORI-DZPDXEKMSA-N","Average Mass":432.488,"Monoisotopic Mass":432.19482}
{"CAS":"158861-67-7","Substance Name":"Pralmorelin","Molecular Formula":"C45H55N9O6","SMILES":"C[C@@H](N)C(=O)N[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(N)=O","InChI":"InChI=1S/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/t27-,28+,36+,37-,38-,39+/m1/s1","InChIKey":"HRNLPPBUBKMZMT-RDRUQFPZSA-N","Average Mass":817.992,"Monoisotopic Mass":817.42753}
{"CAS":"72590-77-3","Substance Name":"Hydrocortisone buteprate","IUPAC Name":"11-Hydroxy-3,20-dioxo-21-(propanoyloxy)pregn-4-en-17-yl butanoate","Molecular Formula":"C28H40O7","SMILES":"CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC","InChI":"InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1","InChIKey":"FOGXJPFPZOHSQS-AYVLZSQQSA-N","Average Mass":488.621,"Monoisotopic Mass":488.2774}
{"CAS":"1539-42-0","Substance Name":"N-(2-Pyridylmethyl)pyridine-2-methylamine","IUPAC Name":"1-(Pyridin-2-yl)-N-[(pyridin-2-yl)methyl]methanamine","Molecular Formula":"C12H13N3","SMILES":"C(NCC1=NC=CC=C1)C1=NC=CC=C1","InChI":"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2","InChIKey":"KXZQYLBVMZGIKC-UHFFFAOYSA-N","Average Mass":199.257,"Monoisotopic Mass":199.11095}
{"CAS":"86-56-6","Substance Name":"1-Naphthalenamine, N,N-dimethyl-","IUPAC Name":"N,N-Dimethylnaphthalen-1-amine","Molecular Formula":"C12H13N","SMILES":"CN(C)C1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C12H13N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3","InChIKey":"AJUXDFHPVZQOGF-UHFFFAOYSA-N","Average Mass":171.243,"Monoisotopic Mass":171.1048}
{"CAS":"859974-17-7","Substance Name":"Calcium hexamine thiocyanate","Molecular Formula":"C8H12CaN6S2","SMILES":"[Ca++].[S-]C#N.[S-]C#N.C1N2CN3CN1CN(C2)C3","InChI":"InChI=1S/C6H12N4.2CHNS.Ca/c1-7-2-9-4-8(1)5-10(3-7)6-9;2*2-1-3;/h1-6H2;2*3H;/q;;;+2/p-2","InChIKey":"MYCYALXPHWPBMJ-UHFFFAOYSA-L","Average Mass":296.42,"Monoisotopic Mass":296.01908}
{"CAS":"26532-22-9","Substance Name":"(1R,2S)-(+)-Grandisol","IUPAC Name":"2-[(1R,2S)-1-Methyl-2-(prop-1-en-2-yl)cyclobutyl]ethan-1-ol","Molecular Formula":"C10H18O","SMILES":"CC(=C)[C@@H]1CC[C@]1(C)CCO","InChI":"InChI=1S/C10H18O/c1-8(2)9-4-5-10(9,3)6-7-11/h9,11H,1,4-7H2,2-3H3/t9-,10+/m0/s1","InChIKey":"SJKPJXGGNKMRPD-VHSXEESVSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"17185-29-4","Substance Name":"Tristriphenylphosphine rhodium carbonyl hydride","IUPAC Name":"Carbonylrhodium(1+) hydride--triphenylphosphane (1/1/3)","Molecular Formula":"C55H46OP3Rh","SMILES":"[H-].[Rh+]C#[O].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/3C18H15P.CO.Rh.H/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h3*1-15H;;;/q;;;;+1;-1","InChIKey":"INNJHNPAMJYUKT-UHFFFAOYSA-N","Average Mass":918.799,"Monoisotopic Mass":918.18165}
{"CAS":"93-72-1","Substance Name":"2-(2,4,5-Trichlorophenoxy)propionic acid","IUPAC Name":"2-(2,4,5-Trichlorophenoxy)propanoic acid","Molecular Formula":"C9H7Cl3O3","SMILES":"CC(OC1=C(Cl)C=C(Cl)C(Cl)=C1)C(O)=O","InChI":"InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)","InChIKey":"ZLSWBLPERHFHIS-UHFFFAOYSA-N","Average Mass":269.5,"Monoisotopic Mass":267.94608}
{"CAS":"72779-23-8","Substance Name":"Lauren-1-ene","Molecular Formula":"C20H32","SMILES":"C[C@@H]1CCC[C@@]2(C)CC[C@@H]3C(C)(C)C[C@@]4(C)CC=C1[C@@]234","InChI":"InChI=1S/C20H32/c1-14-7-6-10-18(4)12-9-16-17(2,3)13-19(5)11-8-15(14)20(16,18)19/h8,14,16H,6-7,9-13H2,1-5H3/t14-,16-,18+,19-,20+/m1/s1","InChIKey":"TYDFDHZTDWVUJF-ULKVZQIESA-N","Average Mass":272.476,"Monoisotopic Mass":272.2504}
{"CAS":"92-88-6","Substance Name":"4,4'-Biphenyldiol","IUPAC Name":"[1,1'-Biphenyl]-4,4'-diol","Molecular Formula":"C12H10O2","SMILES":"OC1=CC=C(C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H","InChIKey":"VCCBEIPGXKNHFW-UHFFFAOYSA-N","Average Mass":186.21,"Monoisotopic Mass":186.06808}
{"CAS":"54495-64-6","Substance Name":"Uricite"}
{"CAS":"7785-70-8","Substance Name":"(+)-alpha-Pinene","IUPAC Name":"(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene","Molecular Formula":"C10H16","SMILES":"CC1=CC[C@@H]2C[C@H]1C2(C)C","InChI":"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1","InChIKey":"GRWFGVWFFZKLTI-RKDXNWHRSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"15593-82-5","Substance Name":"Sodium silicate (Na6Si2O7)","IUPAC Name":"Hexasodium disiloxane-1,1,1,3,3,3-hexakis(olate)","Molecular Formula":"Na6O7Si2","SMILES":"[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]","InChI":"InChI=1S/6Na.O7Si2/c;;;;;;1-8(2,3)7-9(4,5)6/q6*+1;-6","InChIKey":"PMYUVOOOQDGQNW-UHFFFAOYSA-N","Average Mass":306.102,"Monoisotopic Mass":305.85687}
{"CAS":"529-08-8","Substance Name":"2-Isopropyl-4,8-dimethylazulene","IUPAC Name":"4,8-Dimethyl-2-(propan-2-yl)azulene","Molecular Formula":"C15H18","SMILES":"CC(C)C1=CC2=C(C)C=CC=C(C)C2=C1","InChI":"InChI=1S/C15H18/c1-10(2)13-8-14-11(3)6-5-7-12(4)15(14)9-13/h5-10H,1-4H3","InChIKey":"APVKGMMYGFJZHY-UHFFFAOYSA-N","Average Mass":198.309,"Monoisotopic Mass":198.14085}
{"CAS":"61-50-7","Substance Name":"N,N-Dimethyltryptamine","IUPAC Name":"2-(1H-Indol-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C12H16N2","SMILES":"CN(C)CCC1=CNC2=C1C=CC=C2","InChI":"InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3","InChIKey":"DMULVCHRPCFFGV-UHFFFAOYSA-N","Average Mass":188.274,"Monoisotopic Mass":188.13135}
{"CAS":"638-67-5","Substance Name":"Tricosane","IUPAC Name":"Tricosane","Molecular Formula":"C23H48","SMILES":"CCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3","InChIKey":"FIGVVZUWCLSUEI-UHFFFAOYSA-N","Average Mass":324.637,"Monoisotopic Mass":324.3756}
{"CAS":"530-08-5","Substance Name":"Isoetharine","IUPAC Name":"4-{1-Hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol","Molecular Formula":"C13H21NO3","SMILES":"CCC(NC(C)C)C(O)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3","InChIKey":"HUYWAWARQUIQLE-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"4295-63-0","Substance Name":"9-[3-(Dimethylamino)propyl]-2-methoxy-9H-thioxanthen-9-ol","IUPAC Name":"9-[3-(Dimethylamino)propyl]-2-methoxy-9H-thioxanthen-9-ol","Molecular Formula":"C19H23NO2S","SMILES":"COC1=CC2=C(SC3=CC=CC=C3C2(O)CCCN(C)C)C=C1","InChI":"InChI=1/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3","InChIKey":"LAYVFLWAVIGDLK-UHFFFAOYSA-N","Average Mass":329.46,"Monoisotopic Mass":329.14495}
{"CAS":"152121-47-6","Substance Name":"SB203580","IUPAC Name":"4-{4-(4-Fluorophenyl)-2-[4-(methanesulfinyl)phenyl]-1H-imidazol-5-yl}pyridine","Molecular Formula":"C21H16FN3OS","SMILES":"CS(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)","InChIKey":"CDMGBJANTYXAIV-UHFFFAOYSA-N","Average Mass":377.44,"Monoisotopic Mass":377.09981}
{"CAS":"89-98-5","Substance Name":"2-Chlorobenzaldehyde","IUPAC Name":"2-Chlorobenzaldehyde","Molecular Formula":"C7H5ClO","SMILES":"ClC1=C(C=O)C=CC=C1","InChI":"InChI=1S/C7H5ClO/c8-7-4-2-1-3-6(7)5-9/h1-5H","InChIKey":"FPYUJUBAXZAQNL-UHFFFAOYSA-N","Average Mass":140.57,"Monoisotopic Mass":140.00289}
{"CAS":"127045-41-4","Substance Name":"Pazufloxacin","IUPAC Name":"(3S)-10-(1-Aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid","Molecular Formula":"C16H15FN2O4","SMILES":"C[C@H]1COC2=C(C(F)=CC3=C2N1C=C(C(O)=O)C3=O)C1(N)CC1","InChI":"InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1","InChIKey":"XAGMUUZPGZWTRP-ZETCQYMHSA-N","Average Mass":318.304,"Monoisotopic Mass":318.10159}
{"CAS":"NOCAS_1046440","Substance Name":"Americium diiodide","Molecular Formula":"AmI2","SMILES":"[I-].[I-].[Am++]","InChI":"InChI=1S/Am.2HI/h;2*1H/q+2;;/p-2","InChIKey":"BEKYCNWSCXLCSQ-UHFFFAOYSA-L","Average Mass":496.809,"Monoisotopic Mass":496.809}
{"CAS":"61-80-3","Substance Name":"5-Chloro-2-benzoxazolamine","IUPAC Name":"5-Chloro-1,3-benzoxazol-2-amine","Molecular Formula":"C7H5ClN2O","SMILES":"NC1=NC2=C(O1)C=CC(Cl)=C2","InChI":"InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)","InChIKey":"YGCODSQDUUUKIV-UHFFFAOYSA-N","Average Mass":168.58,"Monoisotopic Mass":168.00904}
{"CAS":"82657-04-3","Substance Name":"Bifenthrin","IUPAC Name":"(2-Methyl[1,1'-biphenyl]-3-yl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C23H22ClF3O2","SMILES":"CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1","InChI":"InChI=1/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/s2","InChIKey":"OMFRMAHOUUJSGP-IRHGGOMRSA-N","Average Mass":422.87,"Monoisotopic Mass":422.12604}
{"CAS":"63450-15-7","Substance Name":"Acetic acid ethenyl ester, polymer with ethenol and 1,1'-[methylenebis(oxy)]bis[ethene]"}
{"CAS":"7273-34-9","Substance Name":"Cypridina luciferin","IUPAC Name":"N''-{3-[2-(Butan-2-yl)-6-(1H-indol-3-yl)-3-oxo-3,7-dihydroimidazo[1,2-a]pyrazin-8-yl]propyl}guanidine","Molecular Formula":"C22H27N7O","SMILES":"CCC(C)C1=NC2=C(CCCN=C(N)N)NC(=CN2C1=O)C1=CNC2=CC=CC=C12","InChI":"InChI=1/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)","InChIKey":"ZWPWSXGBDMGKKS-UHFFFAOYSA-N","Average Mass":405.506,"Monoisotopic Mass":405.22771}
{"CAS":"2697-92-9","Substance Name":"Cyclohexylmethyl 3-oxoandrost-4-en-17-yl carbonate","IUPAC Name":"Cyclohexylmethyl (17S)-3-oxoandrost-4-en-17-yl carbonate","Molecular Formula":"C27H40O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)OCC1CCCCC1","InChI":"InChI=1S/C27H40O4/c1-26-14-12-20(28)16-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)31-25(29)30-17-18-6-4-3-5-7-18/h16,18,21-24H,3-15,17H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1","InChIKey":"INQMBXZKQQQESC-ZLQWOROUSA-N","Average Mass":428.613,"Monoisotopic Mass":428.29266}
{"CAS":"101-96-2","Substance Name":"N,N'-Bis(1-methylpropyl)-1,4-benzenediamine","IUPAC Name":"N~1~,N~4~-Di(butan-2-yl)benzene-1,4-diamine","Molecular Formula":"C14H24N2","SMILES":"CCC(C)NC1=CC=C(NC(C)CC)C=C1","InChI":"InChI=1S/C14H24N2/c1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h7-12,15-16H,5-6H2,1-4H3","InChIKey":"FSWDLYNGJBGFJH-UHFFFAOYSA-N","Average Mass":220.36,"Monoisotopic Mass":220.19395}
{"CAS":"9001-15-4","Substance Name":"Kinase (phosphorylating), creatine"}
{"CAS":"108-30-5","Substance Name":"Succinic anhydride","IUPAC Name":"Oxolane-2,5-dione","Molecular Formula":"C4H4O3","SMILES":"O=C1CCC(=O)O1","InChI":"InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2","InChIKey":"RINCXYDBBGOEEQ-UHFFFAOYSA-N","Average Mass":100.073,"Monoisotopic Mass":100.01604}
{"CAS":"NOCAS_1030457","Substance Name":"Malvidin-3-O-(6-p-coumaroyl)glucoside","Molecular Formula":"C32H31O14","SMILES":"COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@H]1O[C@@H](COC(=O)\\C=C\\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2","InChI":"InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m0/s1","InChIKey":"HXQOVGDXCHFLOP-VNAFEJHWSA-O","Average Mass":639.585,"Monoisotopic Mass":639.17083}
{"CAS":"22031-12-5","Substance Name":"[2-[(Diphenylphosphino)methyl]-2-methyl-1,3-propanediyl]bis[diphenylphosphine","IUPAC Name":"{2-[(Diphenylphosphanyl)methyl]-2-methylpropane-1,3-diyl}bis(diphenylphosphane)","Molecular Formula":"C41H39P3","SMILES":"CC(CP(C1=CC=CC=C1)C1=CC=CC=C1)(CP(C1=CC=CC=C1)C1=CC=CC=C1)CP(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C41H39P3/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40/h2-31H,32-34H2,1H3","InChIKey":"BARUNXKDFNLHEV-UHFFFAOYSA-N","Average Mass":624.684,"Monoisotopic Mass":624.22646}
{"CAS":"21705-02-2","Substance Name":"Epsilon-Amanitin","Molecular Formula":"C39H53N9O14S","SMILES":"CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(O)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(C)O)C(=O)N2","InChI":"InChI=1/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)","InChIKey":"OFILNAORONITPV-UHFFFAOYNA-N","Average Mass":903.96,"Monoisotopic Mass":903.34327}
{"CAS":"7727-54-0","Substance Name":"Diammonium peroxydisulfate","IUPAC Name":"Diammonium [(sulfonatoperoxy)sulfonyl]oxidanide","Molecular Formula":"H8N2O8S2","SMILES":"[NH4+].[NH4+].[O-]S(=O)(=O)OOS([O-])(=O)=O","InChI":"InChI=1S/2H3N.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h2*1H3;(H,1,2,3)(H,4,5,6)","InChIKey":"ROOXNKNUYICQNP-UHFFFAOYSA-N","Average Mass":228.19,"Monoisotopic Mass":227.97221}
{"CAS":"29177-84-2","Substance Name":"Ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate","IUPAC Name":"Ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate","Molecular Formula":"C18H14ClFN2O3","SMILES":"CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=CC(Cl)=CC=C2NC1=O","InChI":"InChI=1/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)","InChIKey":"CUCHJCMWNFEYOM-UHFFFAOYSA-N","Average Mass":360.77,"Monoisotopic Mass":360.0677}
{"CAS":"287714-41-4","Substance Name":"Rosuvastatin","IUPAC Name":"(3R,5S,6E)-7-[4-(4-Fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid","Molecular Formula":"C22H28FN3O6S","SMILES":"CC(C)C1=C(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)C(=NC(=N1)N(C)S(C)(=O)=O)C1=CC=C(F)C=C1","InChI":"InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1","InChIKey":"BPRHUIZQVSMCRT-VEUZHWNKSA-N","Average Mass":481.54,"Monoisotopic Mass":481.16829}
{"CAS":"12108-04-2","Substance Name":"Tetracarbonyl(.eta.5-cyclopenta-2,4-dien-1-yl)vanadium","Molecular Formula":"C9H5O4V","SMILES":"[V].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1","InChI":"InChI=1S/C5H5.4CO.V/c1-2-4-5-3-1;4*1-2;/h1-5H;;;;;","InChIKey":"LIFGJKDEFQAOFY-UHFFFAOYSA-N","Average Mass":228.077,"Monoisotopic Mass":227.96274}
{"CAS":"13510-71-9","Substance Name":"Sulfuric acid, yttrium(3+) salt (3:2)","IUPAC Name":"Yttrium sulfate (2/3)","Molecular Formula":"O12S3Y2","SMILES":"[Y+3].[Y+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/3H2O4S.2Y/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6","InChIKey":"RTAYJOCWVUTQHB-UHFFFAOYSA-H","Average Mass":465.98,"Monoisotopic Mass":465.66687}
{"CAS":"130-26-7","Substance Name":"Clioquinol","IUPAC Name":"5-Chloro-7-iodoquinolin-8-ol","Molecular Formula":"C9H5ClINO","SMILES":"OC1=C2N=CC=CC2=C(Cl)C=C1I","InChI":"InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","InChIKey":"QCDFBFJGMNKBDO-UHFFFAOYSA-N","Average Mass":305.5,"Monoisotopic Mass":304.91044}
{"CAS":"1159600-41-5","Substance Name":"Basmisanil","Molecular Formula":"C21H20FN3O5S","SMILES":"CC1=C(COC2=CC=C(C=N2)C(=O)N2CCS(=O)(=O)CC2)C(=NO1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3","InChIKey":"VCGRFBXVSFAGGA-UHFFFAOYSA-N","Average Mass":445.47,"Monoisotopic Mass":445.11077}
{"CAS":"126-72-7","Substance Name":"Tris(2,3-dibromopropyl) phosphate","IUPAC Name":"Tris(2,3-dibromopropyl) phosphate","Molecular Formula":"C9H15Br6O4P","SMILES":"BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr","InChI":"InChI=1/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2","InChIKey":"PQYJRMFWJJONBO-UHFFFAOYSA-N","Average Mass":697.613,"Monoisotopic Mass":691.58082}
{"CAS":"2465-59-0","Substance Name":"Oxypurinol","IUPAC Name":"2H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione","Molecular Formula":"C5H4N4O2","SMILES":"O=C1NC2=NNC=C2C(=O)N1","InChI":"InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)","InChIKey":"HXNFUBHNUDHIGC-UHFFFAOYSA-N","Average Mass":152.113,"Monoisotopic Mass":152.03342}
{"CAS":"13677-78-6","Substance Name":"Involutin","Molecular Formula":"C17H14O6","SMILES":"OC1C(C(=O)C(=C1O)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C=C1","InChI":"InChI=1/C17H14O6/c18-10-4-1-8(2-5-10)13-15(21)14(17(23)16(13)22)9-3-6-11(19)12(20)7-9/h1-7,13,16,18-20,22-23H","InChIKey":"JDHDWVVITVZZFY-UHFFFAOYNA-N","Average Mass":314.293,"Monoisotopic Mass":314.07904}
{"CAS":"1971007-91-6","Substance Name":"MDMB-FUBICA","Molecular Formula":"C23H25FN2O3","SMILES":"[H]C(NC(=O)C1=CN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)(C(=O)OC)C(C)(C)C","InChI":"InChI=1S/C23H25FN2O3/c1-23(2,3)20(22(28)29-4)25-21(27)18-14-26(19-8-6-5-7-17(18)19)13-15-9-11-16(24)12-10-15/h5-12,14,20H,13H2,1-4H3,(H,25,27)/t20-/m1/s1","InChIKey":"RVAWIZIGOSKPBP-HXUWFJFHSA-N","Average Mass":396.462,"Monoisotopic Mass":396.18492}
{"CAS":"5525-37-1","Substance Name":"Isovoacristine","Molecular Formula":"C22H28N2O4","SMILES":"[H][C@]12CN3CCC4=C(NC5=CC(OC)=CC=C45)[C@@](C1)(C(=O)OC)[C@]3([H])[C@]([H])(C2)[C@@H](C)O","InChI":"InChI=1S/C22H28N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,12-13,17,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,17-,20+,22-/m1/s1","InChIKey":"XGWIRMWTCWJZPG-YVSMJLQZSA-N","Average Mass":384.476,"Monoisotopic Mass":384.20491}
{"CAS":"75-18-3","Substance Name":"Dimethyl sulfide","IUPAC Name":"(Methylsulfanyl)methane","Molecular Formula":"C2H6S","SMILES":"CSC","InChI":"InChI=1S/C2H6S/c1-3-2/h1-2H3","InChIKey":"QMMFVYPAHWMCMS-UHFFFAOYSA-N","Average Mass":62.13,"Monoisotopic Mass":62.01902}
{"CAS":"59-56-3","Substance Name":"Glucose 1-(dihydrogen phosphate)","IUPAC Name":"1-O-Phosphono-alpha-D-glucopyranose","Molecular Formula":"C6H13O9P","SMILES":"OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1","InChIKey":"HXXFSFRBOHSIMQ-VFUOTHLCSA-N","Average Mass":260.135,"Monoisotopic Mass":260.02972}
{"CAS":"65882-39-5","Substance Name":"N,N,7-Trimethyl-1H-indole-3-ethanamine","IUPAC Name":"N,N-Dimethyl-2-(7-methyl-1H-indol-3-yl)ethan-1-amine","Molecular Formula":"C13H18N2","SMILES":"CN(C)CCC1=CNC2=C(C)C=CC=C12","InChI":"InChI=1S/C13H18N2/c1-10-5-4-6-12-11(7-8-15(2)3)9-14-13(10)12/h4-6,9,14H,7-8H2,1-3H3","InChIKey":"PQSFTUCFMWBITK-UHFFFAOYSA-N","Average Mass":202.301,"Monoisotopic Mass":202.147}
{"CAS":"67198-13-4","Substance Name":"rel-3,4-Dichloro-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]benzeneacetamide","IUPAC Name":"2-(3,4-Dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide","Molecular Formula":"C19H26Cl2N2O","SMILES":"CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)CC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/s2","InChIKey":"VQLPLYSROCPWFF-QZTJIDSGSA-N","Average Mass":369.33,"Monoisotopic Mass":368.14222}
{"CAS":"738606-46-7","Substance Name":"Bempedoic acid","Molecular Formula":"C19H36O5","SMILES":"CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O","InChI":"InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)","InChIKey":"HYHMLYSLQUKXKP-UHFFFAOYSA-N","Average Mass":344.492,"Monoisotopic Mass":344.25627}
{"CAS":"12504-16-4","Substance Name":"Strontium phosphide (Sr3P2)","Molecular Formula":"P2Sr3","SMILES":"[P-3].[P-3].[Sr++].[Sr++].[Sr++]","InChI":"InChI=1S/2P.3Sr/q2*-3;3*+2","InChIKey":"ATAJSUOOOWSVGL-UHFFFAOYSA-N","Average Mass":324.81,"Monoisotopic Mass":325.66436}
{"CAS":"641571-10-0","Substance Name":"Nilotinib","IUPAC Name":"4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide","Molecular Formula":"C28H22F3N7O","SMILES":"CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CC=CN=C3)=C(C)C=C2)=C1)C(F)(F)F","InChI":"InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)","InChIKey":"HHZIURLSWUIHRB-UHFFFAOYSA-N","Average Mass":529.527,"Monoisotopic Mass":529.18379}
{"CAS":"9004-59-5","Substance Name":"Edifas A"}
{"CAS":"546-88-3","Substance Name":"Acetohydroxamic acid","IUPAC Name":"N-Hydroxyacetamide","Molecular Formula":"C2H5NO2","SMILES":"CC(=O)NO","InChI":"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)","InChIKey":"RRUDCFGSUDOHDG-UHFFFAOYSA-N","Average Mass":75.067,"Monoisotopic Mass":75.03203}
{"CAS":"142-71-2","Substance Name":"Cupric acetate","IUPAC Name":"Copper(2+) diacetate","Molecular Formula":"C4H6CuO4","SMILES":"[Cu++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Cu/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"OPQARKPSCNTWTJ-UHFFFAOYSA-L","Average Mass":181.634,"Monoisotopic Mass":180.95621}
{"CAS":"1305-62-0","Substance Name":"Calcium hydroxide","IUPAC Name":"Calcium dihydroxide","Molecular Formula":"CaH2O2","SMILES":"O[Ca]O","InChI":"InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"AXCZMVOFGPJBDE-UHFFFAOYSA-L","Average Mass":74.092,"Monoisotopic Mass":73.96807}
{"CAS":"57-96-5","Substance Name":"Sulfinpyrazone","IUPAC Name":"4-[2-(Benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione","Molecular Formula":"C23H20N2O3S","SMILES":"O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2","InChIKey":"MBGGBVCUIVRRBF-UHFFFAOYSA-N","Average Mass":404.48,"Monoisotopic Mass":404.11946}
{"CAS":"945721-28-8","Substance Name":"Daratumumab"}
{"CAS":"88768-40-5","Substance Name":"Cilazapril","IUPAC Name":"(1S,9S)-9-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid","Molecular Formula":"C22H31N3O5","SMILES":"CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O","InChI":"InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1","InChIKey":"HHHKFGXWKKUNCY-FHWLQOOXSA-N","Average Mass":417.506,"Monoisotopic Mass":417.22637}
{"CAS":"73986-53-5","Substance Name":"O-desmethyltramadol","IUPAC Name":"3-{2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl}phenol","Molecular Formula":"C15H23NO2","SMILES":"CN(C)CC1CCCCC1(O)C1=CC(O)=CC=C1","InChI":"InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3","InChIKey":"UWJUQVWARXYRCG-UHFFFAOYSA-N","Average Mass":249.354,"Monoisotopic Mass":249.17288}
{"CAS":"4044-65-9","Substance Name":"p-Phenylene bis(isothiocyanate)","IUPAC Name":"1,4-Diisothiocyanatobenzene","Molecular Formula":"C8H4N2S2","SMILES":"S=C=NC1=CC=C(C=C1)N=C=S","InChI":"InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H","InChIKey":"OMWQUXGVXQELIX-UHFFFAOYSA-N","Average Mass":192.25,"Monoisotopic Mass":191.98159}
{"CAS":"1952-15-4","Substance Name":"4-[(Diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium iodide","IUPAC Name":"4-[(Diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium iodide","Molecular Formula":"C21H26INO2","SMILES":"[I-].C[N+]1(C)CCC(CC1)OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H26NO2.HI/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20H,13-16H2,1-2H3;1H/q+1;/p-1","InChIKey":"WWJHRSCUAQPFQO-UHFFFAOYSA-M","Average Mass":451.348,"Monoisotopic Mass":451.10082}
{"CAS":"271-89-6","Substance Name":"2,3-Benzofuran","IUPAC Name":"1-Benzofuran","Molecular Formula":"C8H6O","SMILES":"O1C=CC2=C1C=CC=C2","InChI":"InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H","InChIKey":"IANQTJSKSUMEQM-UHFFFAOYSA-N","Average Mass":118.135,"Monoisotopic Mass":118.04187}
{"CAS":"401925-43-7","Substance Name":"Celivarone","IUPAC Name":"Propan-2-yl 2-butyl-3-{4-[3-(dibutylamino)propyl]benzoyl}-1-benzofuran-5-carboxylate","Molecular Formula":"C34H47NO4","SMILES":"CCCCN(CCCC)CCCC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(C=C2)C(=O)OC(C)C","InChI":"InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3","InChIKey":"ZCENNVQCOZQSGH-UHFFFAOYSA-N","Average Mass":533.753,"Monoisotopic Mass":533.35051}
{"CAS":"103055-07-8","Substance Name":"N-[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-phenyl-aminocarbonyl]-2,6-difluorobenzamide","IUPAC Name":"N-{[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide","Molecular Formula":"C17H8Cl2F8N2O3","SMILES":"FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl","InChI":"InChI=1/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)","InChIKey":"PWPJGUXAGUPAHP-UHFFFAOYSA-N","Average Mass":511.15,"Monoisotopic Mass":509.97842}
{"CAS":"128275-31-0","Substance Name":"Phthalimidoperoxycaproic acid","IUPAC Name":"6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)hexaneperoxoic acid","Molecular Formula":"C14H15NO5","SMILES":"OOC(=O)CCCCCN1C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C14H15NO5/c16-12(20-19)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-4,6-7,19H,1-2,5,8-9H2","InChIKey":"UZJGVXSQDRSSHU-UHFFFAOYSA-N","Average Mass":277.276,"Monoisotopic Mass":277.09502}
{"CAS":"355-42-0","Substance Name":"Perfluorohexane","IUPAC Name":"Tetradecafluorohexane","Molecular Formula":"C6F14","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChIKey":"ZJIJAJXFLBMLCK-UHFFFAOYSA-N","Average Mass":338.044,"Monoisotopic Mass":337.97764}
{"CAS":"491-72-5","Substance Name":"Olivetolic acid","IUPAC Name":"2,4-Dihydroxy-6-pentylbenzoic acid","Molecular Formula":"C12H16O4","SMILES":"CCCCCC1=C(C(O)=O)C(O)=CC(O)=C1","InChI":"InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)","InChIKey":"SXFKFRRXJUJGSS-UHFFFAOYSA-N","Average Mass":224.256,"Monoisotopic Mass":224.10486}
{"CAS":"2135-17-3","Substance Name":"Flumethasone","IUPAC Name":"6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H28F2O5","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","InChI":"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1","InChIKey":"WXURHACBFYSXBI-GQKYHHCASA-N","Average Mass":410.458,"Monoisotopic Mass":410.19048}
{"CAS":"319-85-7","Substance Name":"beta-Hexachlorocyclohexane","IUPAC Name":"(1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-Hexachlorocyclohexane","Molecular Formula":"C6H6Cl6","SMILES":"Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl","InChI":"InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-","InChIKey":"JLYXXMFPNIAWKQ-CDRYSYESSA-N","Average Mass":290.81,"Monoisotopic Mass":287.86007}
{"CAS":"61379-65-5","Substance Name":"Rifapentine","IUPAC Name":"(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-{(E)-[(4-Cyclopentylpiperazin-1-yl)imino]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxy\npentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate","Molecular Formula":"C47H64N4O12","SMILES":"CO[C@H]1\\C=C\\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\\C=N\\N1CCN(CC1)C1CCCC1)=C2O","InChI":"InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1","InChIKey":"WDZCUPBHRAEYDL-GZAUEHORSA-N","Average Mass":877.045,"Monoisotopic Mass":876.45207}
{"CAS":"13470-20-7","Substance Name":"Uranium bromide (UBr4)","IUPAC Name":"Uranium(4+) tetrabromide","Molecular Formula":"Br4U","SMILES":"Br[U](Br)(Br)Br","InChI":"InChI=1S/4BrH.U/h4*1H;/q;;;;+4/p-4","InChIKey":"IMNIORQANNGBDO-UHFFFAOYSA-J","Average Mass":557.645,"Monoisotopic Mass":553.72414}
{"CAS":"20824-29-7","Substance Name":"Strictosidine","IUPAC Name":"Methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-{[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl}-3,4-dihydro-2H-pyran-5-carboxylate","Molecular Formula":"C27H34N2O9","SMILES":"[H][C@@]1(C[C@]2([H])C(=CO[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]2([H])C=C)C(=O)OC)NCCC2=C1NC1=CC=CC=C21","InChI":"InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1","InChIKey":"XBAMJZTXGWPTRM-NTXHKPOFSA-N","Average Mass":530.574,"Monoisotopic Mass":530.22643}
{"CAS":"69-22-7","Substance Name":"Caffeine, citrated","IUPAC Name":"2-Hydroxypropane-1,2,3-tricarboxylic acid--1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione (1/1)","Molecular Formula":"C14H18N4O9","SMILES":"OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1C=NC2=C1C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","InChIKey":"RCQXSQPPHJPGOF-UHFFFAOYSA-N","Average Mass":386.317,"Monoisotopic Mass":386.10738}
{"CAS":"20980-22-7","Substance Name":"2-(Piperazin-1-yl)pyrimidine","IUPAC Name":"2-(Piperazin-1-yl)pyrimidine","Molecular Formula":"C8H12N4","SMILES":"C1CN(CCN1)C1=NC=CC=N1","InChI":"InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2","InChIKey":"MRBFGEHILMYPTF-UHFFFAOYSA-N","Average Mass":164.212,"Monoisotopic Mass":164.1062}
{"CAS":"84-22-0","Substance Name":"Tetrahydrozoline","IUPAC Name":"2-(1,2,3,4-Tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole","Molecular Formula":"C13H16N2","SMILES":"C1CN=C(N1)C1CCCC2=C1C=CC=C2","InChI":"InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)","InChIKey":"BYJAVTDNIXVSPW-UHFFFAOYSA-N","Average Mass":200.285,"Monoisotopic Mass":200.13135}
{"CAS":"NOCAS_1336332","Substance Name":"Disiloxane-1,1,1,3,3,3-hexolatato","Molecular Formula":"O7Si2","SMILES":"[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]","InChI":"InChI=1S/O7Si2/c1-8(2,3)7-9(4,5)6/q-6","InChIKey":"KUDCBYUNCUYIDU-UHFFFAOYSA-N","Average Mass":168.166,"Monoisotopic Mass":167.92155}
{"CAS":"15599-37-8","Substance Name":"2-Amino-1,1-diphenylheptan-1-ol","IUPAC Name":"2-Amino-1,1-diphenylheptan-1-ol","Molecular Formula":"C19H25NO","SMILES":"CCCCCC(N)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H25NO/c1-2-3-6-15-18(20)19(21,16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18,21H,2-3,6,15,20H2,1H3","InChIKey":"ZVRZJTRBWTVKOJ-UHFFFAOYSA-N","Average Mass":283.415,"Monoisotopic Mass":283.19361}
{"CAS":"633-96-5","Substance Name":"C.I. Acid Orange 7","IUPAC Name":"Sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzene-1-sulfonate","Molecular Formula":"C16H11N2NaO4S","SMILES":"[Na+].OC1=C(N=NC2=CC=C(C=C2)S([O-])(=O)=O)C2=CC=CC=C2C=C1","InChI":"InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1","InChIKey":"CQPFMGBJSMSXLP-UHFFFAOYSA-M","Average Mass":350.32,"Monoisotopic Mass":350.03372}
{"CAS":"78-92-2","Substance Name":"2-Butanol","IUPAC Name":"Butan-2-ol","Molecular Formula":"C4H10O","SMILES":"CCC(C)O","InChI":"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3","InChIKey":"BTANRVKWQNVYAZ-UHFFFAOYSA-N","Average Mass":74.123,"Monoisotopic Mass":74.07317}
{"CAS":"2755-10-4","Substance Name":"(9beta,10alpha)-Pregn-4-ene-3,20-dione","Molecular Formula":"C21H30O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]12C","InChI":"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1","InChIKey":"RJKFOVLPORLFTN-HQZYFCCVSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"3475-68-1","Substance Name":"Indolylacryloylglycine","Molecular Formula":"C13H12N2O3","SMILES":"OC(=O)CNC(=O)C=CC1=CNC2=C1C=CC=C2","InChI":"InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)","InChIKey":"DUIFVCFSAWHIOD-UHFFFAOYSA-N","Average Mass":244.25,"Monoisotopic Mass":244.08479}
{"CAS":"1490-04-6","Substance Name":"Menthol","IUPAC Name":"5-Methyl-2-(propan-2-yl)cyclohexan-1-ol","Molecular Formula":"C10H20O","SMILES":"CC(C)C1CCC(C)CC1O","InChI":"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3","InChIKey":"NOOLISFMXDJSKH-UHFFFAOYSA-N","Average Mass":156.269,"Monoisotopic Mass":156.15141}
{"CAS":"110-85-0","Substance Name":"Piperazine","IUPAC Name":"Piperazine","Molecular Formula":"C4H10N2","SMILES":"C1CNCCN1","InChI":"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","InChIKey":"GLUUGHFHXGJENI-UHFFFAOYSA-N","Average Mass":86.138,"Monoisotopic Mass":86.0844}
{"CAS":"5614-64-2","Substance Name":"8-Hydroxyguanine","IUPAC Name":"2-Amino-7,9-dihydro-3H-purine-6,8-dione","Molecular Formula":"C5H5N5O2","SMILES":"NC1=NC(=O)C2=C(NC(=O)N2)N1","InChI":"InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)","InChIKey":"CLGFIVUFZRGQRP-UHFFFAOYSA-N","Average Mass":167.128,"Monoisotopic Mass":167.04432}
{"CAS":"131707-25-0","Substance Name":"Umifenovir","IUPAC Name":"Ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate","Molecular Formula":"C22H25BrN2O3S","SMILES":"CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=C1C(CN(C)C)=C(O)C(Br)=C2","InChI":"InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3","InChIKey":"KCFYEAOKVJSACF-UHFFFAOYSA-N","Average Mass":477.42,"Monoisotopic Mass":476.07693}
{"CAS":"53714-56-0","Substance Name":"Leuprorelin","IUPAC Name":"5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide","Molecular Formula":"C59H84N16O12","SMILES":"CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1","InChI":"InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1","InChIKey":"GFIJNRVAKGFPGQ-LIJARHBVSA-N","Average Mass":1209.421,"Monoisotopic Mass":1208.64546}
{"CAS":"127-95-7","Substance Name":"Potassium hydrogen oxalate","IUPAC Name":"Potassium hydrogen ethanedioate","Molecular Formula":"C2HKO4","SMILES":"[K+].OC(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.K/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1","InChIKey":"JMTCDHVHZSGGJA-UHFFFAOYSA-M","Average Mass":128.124,"Monoisotopic Mass":127.95119}
{"CAS":"509-78-4","Substance Name":"Dimenoxadol","IUPAC Name":"2-(Dimethylamino)ethyl ethoxy(diphenyl)acetate","Molecular Formula":"C20H25NO3","SMILES":"CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3","InChIKey":"RHUWRJWFHUKVED-UHFFFAOYSA-N","Average Mass":327.424,"Monoisotopic Mass":327.18344}
{"CAS":"1609-47-8","Substance Name":"Diethyl pyrocarbonate","IUPAC Name":"Diethyl dicarbonate","Molecular Formula":"C6H10O5","SMILES":"CCOC(=O)OC(=O)OCC","InChI":"InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3","InChIKey":"FFYPMLJYZAEMQB-UHFFFAOYSA-N","Average Mass":162.141,"Monoisotopic Mass":162.05282}
{"CAS":"65277-42-1","Substance Name":"Ketoconazole","IUPAC Name":"1-{4-[4-({(2R,4S)-2-(2,4-Dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}ethan-1-one","Molecular Formula":"C26H28Cl2N4O4","SMILES":"CC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1","InChI":"InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/s2","InChIKey":"XMAYWYJOQHXEEK-OZXSUGGESA-N","Average Mass":531.43,"Monoisotopic Mass":530.14876}
{"CAS":"7212-44-4","Substance Name":"Nerolidol","IUPAC Name":"3,7,11-Trimethyldodeca-1,6,10-trien-3-ol","Molecular Formula":"C15H26O","SMILES":"CC(C)=CCCC(C)=CCCC(C)(O)C=C","InChI":"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3","InChIKey":"FQTLCLSUCSAZDY-UHFFFAOYSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"402942-53-4","Substance Name":"DR-4485","Molecular Formula":"C26H28Cl2N2O","SMILES":"ClC1=CC=C(C=C1)C1=CCN(CCCCC23CCCC4=C(Cl)C=CC(NC2=O)=C34)CC1","InChI":"InChI=1/C26H28Cl2N2O/c27-20-7-5-18(6-8-20)19-11-16-30(17-12-19)15-2-1-13-26-14-3-4-21-22(28)9-10-23(24(21)26)29-25(26)31/h5-11H,1-4,12-17H2,(H,29,31)","InChIKey":"SBTRHJHOLCAPFT-UHFFFAOYNA-N","Average Mass":455.42,"Monoisotopic Mass":454.15787}
{"CAS":"850007-13-5","Substance Name":"1-[4-(Ethylsulfanyl)-2,5-dimethoxyphenyl]-2-butanamine","Molecular Formula":"C14H23NO2S","SMILES":"CCSC1=C(OC)C=C(CC(N)CC)C(OC)=C1","InChI":"InChI=1/C14H23NO2S/c1-5-11(15)7-10-8-13(17-4)14(18-6-2)9-12(10)16-3/h8-9,11H,5-7,15H2,1-4H3","InChIKey":"KLAWPCIXPDTGCZ-UHFFFAOYNA-N","Average Mass":269.4,"Monoisotopic Mass":269.14495}
{"CAS":"32829-58-6","Substance Name":"Gigantine","IUPAC Name":"(1S)-6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-ol","Molecular Formula":"C13H19NO3","SMILES":"COC1=C(OC)C(O)=C2CCN(C)[C@@H](C)C2=C1","InChI":"InChI=1S/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1","InChIKey":"HRJQUAXWKYISJC-QMMMGPOBSA-N","Average Mass":237.299,"Monoisotopic Mass":237.13649}
{"CAS":"13686-28-7","Substance Name":"Thiosulfuric acid","IUPAC Name":"Sulfurothioic O,S-acid","Molecular Formula":"H2O3S2","SMILES":"OS(S)(=O)=O","InChI":"InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)","InChIKey":"DHCDFWKWKRSZHF-UHFFFAOYSA-N","Average Mass":114.13,"Monoisotopic Mass":113.94454}
{"CAS":"343338-28-3","Substance Name":"Tert-Butanesulfinamide","IUPAC Name":"Amino(tert-butyl)sulfaniumolate","Molecular Formula":"C4H11NOS","SMILES":"CC(C)(C)[S+](N)[O-]","InChI":"InChI=1/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3","InChIKey":"CESUXLKAADQNTB-UHFFFAOYSA-N","Average Mass":121.2,"Monoisotopic Mass":121.05613}
{"CAS":"184362-09-2","Substance Name":"Vitisin A (pyranoanthocyanin)","IUPAC Name":"8-Hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-3-(oxidaniumylidenemethyl)-2-oxo-2H-pyrano[4,3,2-de][1]benzopyran-4-yl beta-D-glucopyranoside","Molecular Formula":"C26H25O14","SMILES":"COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(C=[OH+])C(=O)OC3=C2C(O1)=CC(O)=C3","InChI":"InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28-33H,8H2,1-2H3/p+1/t16-,20-,21+,22-,26+/m1/s1","InChIKey":"DYYPRYJWENTOEN-DMRYIZGCSA-O","Average Mass":561.471,"Monoisotopic Mass":561.12388}
{"CAS":"14448-38-5","Substance Name":"N-Nitrosohydroxylamine","IUPAC Name":"N-Hydroxynitrous amide","Molecular Formula":"H2N2O2","SMILES":"ONN=O","InChI":"InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)","InChIKey":"NFMHSPWHNQRFNR-UHFFFAOYSA-N","Average Mass":62.028,"Monoisotopic Mass":62.01163}
{"CAS":"NOCAS_871656","Substance Name":"6‐(3,7,12,16,20,24‐Hexamethylpentacosa‐1,3,5,7,9,11,13,15,17,19,23‐undecaen‐1‐yl)‐1,5,5‐trimethylcyclohex‐1‐ene","IUPAC Name":"4,5-Didehydro-5,6-dihydro-beta,psi-carotene","Molecular Formula":"C40H56","SMILES":"CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CCCC1(C)C","InChI":"InChI=1/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3","InChIKey":"WGIYGODPCLMGQH-UHFFFAOYSA-N","Average Mass":536.888,"Monoisotopic Mass":536.4382}
{"CAS":"7775-41-9","Substance Name":"Silver fluoride","IUPAC Name":"Silver(1+) fluoride","Molecular Formula":"AgF","SMILES":"[F-].[Ag+]","InChI":"InChI=1S/Ag.FH/h;1H/q+1;/p-1","InChIKey":"REYHXKZHIMGNSE-UHFFFAOYSA-M","Average Mass":126.8666,"Monoisotopic Mass":125.90349}
{"CAS":"101007-06-1","Substance Name":"Acrinathrin","IUPAC Name":"(S)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{(1Z)-3-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-oxoprop-1-en-1-yl}-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C26H21F6NO5","SMILES":"CC1(C)[C@@H](\\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1","InChI":"InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1","InChIKey":"YLFSVIMMRPNPFK-WEQBUNFVSA-N","Average Mass":541.446,"Monoisotopic Mass":541.13239}
{"CAS":"1309-60-0","Substance Name":"Lead dioxide","IUPAC Name":"Plumbanedione","Molecular Formula":"O2Pb","SMILES":"O=[Pb]=O","InChI":"InChI=1S/2O.Pb","InChIKey":"YADSGOSSYOOKMP-UHFFFAOYSA-N","Average Mass":239.2,"Monoisotopic Mass":239.96648}
{"CAS":"2169-64-4","Substance Name":"6-Azaribine","IUPAC Name":"2-(2,3,5-Tri-O-acetyl-beta-D-ribofuranosyl)-1,2,4-triazine-3,5(2H,4H)-dione","Molecular Formula":"C14H17N3O9","SMILES":"CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1N=CC(=O)NC1=O","InChI":"InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1","InChIKey":"QQOBRRFOVWGIMD-OJAKKHQRSA-N","Average Mass":371.302,"Monoisotopic Mass":371.09648}
{"CAS":"50801-97-3","Substance Name":"Samarium bromide (SmBr2)","IUPAC Name":"Samarium(2+) dibromide","Molecular Formula":"Br2Sm","SMILES":"Br[Sm]Br","InChI":"InChI=1S/2BrH.Sm/h2*1H;/q;;+2/p-2","InChIKey":"AEPYKHCUOAUXAI-UHFFFAOYSA-L","Average Mass":310.17,"Monoisotopic Mass":309.75642}
{"CAS":"12158-57-5","Substance Name":"Cesium titanium oxide (Cs2TiO3)","IUPAC Name":"Caesium titanium(4+) oxide (2/1/3)","Molecular Formula":"Cs2O3Ti","SMILES":"[O--].[O--].[O--].[Ti+4].[Cs+].[Cs+]","InChI":"InChI=1S/2Cs.3O.Ti/q2*+1;3*-2;+4","InChIKey":"UKGZHELIUYCPTO-UHFFFAOYSA-N","Average Mass":361.675,"Monoisotopic Mass":361.74359}
{"CAS":"81907-62-2","Substance Name":"Ganoderic acid A","IUPAC Name":"(25R)-7beta,15alpha-Dihydroxy-3,11,23-trioxolanost-8-en-26-oic acid","Molecular Formula":"C30H44O7","SMILES":"[H][C@@]1(C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])C[C@@H]3O)[C@H](C)CC(=O)C[C@@H](C)C(O)=O","InChI":"InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1","InChIKey":"DYOKDAQBNHPJFD-JNTBEZBXSA-N","Average Mass":516.675,"Monoisotopic Mass":516.3087}
{"CAS":"64742-47-8","Substance Name":"Distillates (petroleum), hydrotreated light"}
{"CAS":"313-05-3","Substance Name":"Azacosterol","IUPAC Name":"17beta-{[3-(Dimethylamino)propyl](methyl)amino}androst-5-en-3beta-ol","Molecular Formula":"C25H44N2O","SMILES":"CN(C)CCCN(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h7,19-23,28H,6,8-17H2,1-5H3/t19-,20-,21-,22-,23-,24-,25-/m0/s1","InChIKey":"FMTFZYKYVZBISL-HUVRVWIJSA-N","Average Mass":388.64,"Monoisotopic Mass":388.34536}
{"CAS":"517-09-9","Substance Name":"Equilenin","IUPAC Name":"3-Hydroxyestra-1(10),2,4,6,8-pentaen-17-one","Molecular Formula":"C18H18O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12","InChI":"InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1","InChIKey":"PDRGHUMCVRDZLQ-WMZOPIPTSA-N","Average Mass":266.34,"Monoisotopic Mass":266.13068}
{"CAS":"24938-64-5","Substance Name":"Poly(imino-1,4-phenyleneiminocarbonyl-1,4-phenylenecarbonyl)","Molecular Formula":"(C14H10N2O2)n","SMILES":"*-NC1=CC=C(NC(=O)C2=CC=C(C=C2)C(-*)=O)C=C1 |$star_e;;;;;;;;;;;;;;;;star_e;;;$,c:11,13,19,t:2,4,9,lp:1:1,6:1,8:2,17:2,Sg:n:17,16,15,14,13,12,11,10,9,8,7,6,19,18,5,4,3,2,1,0::ht|"}
{"CAS":"90-34-6","Substance Name":"Primaquine","IUPAC Name":"N~4~-(6-Methoxyquinolin-8-yl)pentane-1,4-diamine","Molecular Formula":"C15H21N3O","SMILES":"COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1","InChI":"InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3","InChIKey":"INDBQLZJXZLFIT-UHFFFAOYSA-N","Average Mass":259.353,"Monoisotopic Mass":259.16846}
{"CAS":"79-34-5","Substance Name":"1,1,2,2-Tetrachloroethane","IUPAC Name":"1,1,2,2-Tetrachloroethane","Molecular Formula":"C2H2Cl4","SMILES":"ClC(Cl)C(Cl)Cl","InChI":"InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H","InChIKey":"QPFMBZIOSGYJDE-UHFFFAOYSA-N","Average Mass":167.84,"Monoisotopic Mass":165.89106}
{"CAS":"515-17-3","Substance Name":"gamma-Selinene","IUPAC Name":"(4aR,8aS)-4a-Methyl-1-methylidene-7-(propan-2-ylidene)decahydronaphthalene","Molecular Formula":"C15H24","SMILES":"[H][C@@]12CC(CC[C@@]1(C)CCCC2=C)=C(C)C","InChI":"InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15+/m0/s1","InChIKey":"RMZHSBMIZBMVMN-LSDHHAIUSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"3688-65-1","Substance Name":"Codeine N-oxide","IUPAC Name":"(3S,4R,4aR,7S,7aR,12bS)-9-Methoxy-3-methyl-3-oxo-2,3,4,4a,7,7a-hexahydro-1H-4,12-methano-3lambda~5~-[1]benzofuro[3,2-e]isoquinolin-7-ol","Molecular Formula":"C18H21NO4","SMILES":"COC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CC[N@+]5(C)[O-]","InChI":"InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1","InChIKey":"BDLSDHWCOJPHIE-KFUGMXNISA-N","Average Mass":315.369,"Monoisotopic Mass":315.14706}
{"CAS":"1445752-09-9","Substance Name":"AB-PINACA","IUPAC Name":"N-[(2S)-1-Amino-3-methyl-1-oxobutan-2-yl]-1-pentyl-1H-indazole-3-carboxamide","Molecular Formula":"C18H26N4O2","SMILES":"CCCCCN1N=C(C(=O)N[C@@H](C(C)C)C(N)=O)C2=C1C=CC=C2","InChI":"InChI=1S/C18H26N4O2/c1-4-5-8-11-22-14-10-7-6-9-13(14)16(21-22)18(24)20-15(12(2)3)17(19)23/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H2,19,23)(H,20,24)/t15-/m0/s1","InChIKey":"GIMHPAQOAAZSHS-HNNXBMFYSA-N","Average Mass":330.432,"Monoisotopic Mass":330.20558}
{"CAS":"60-12-8","Substance Name":"2-Phenylethanol","IUPAC Name":"2-Phenylethan-1-ol","Molecular Formula":"C8H10O","SMILES":"OCCC1=CC=CC=C1","InChI":"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2","InChIKey":"WRMNZCZEMHIOCP-UHFFFAOYSA-N","Average Mass":122.167,"Monoisotopic Mass":122.07317}
{"CAS":"112022-83-0","Substance Name":"(R)-2-Methyl-CBS-oxazaborolidine","IUPAC Name":"(3aR)-1-Methyl-3,3-diphenyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole","Molecular Formula":"C18H20BNO","SMILES":"[H][C@]12CCCN1B(C)OC2(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H20BNO/c1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3/t17-/m1/s1","InChIKey":"VMKAFJQFKBASMU-QGZVFWFLSA-N","Average Mass":277.17,"Monoisotopic Mass":277.16379}
{"CAS":"598-58-3","Substance Name":"Methyl nitrate","IUPAC Name":"Methyl nitrate","Molecular Formula":"CH3NO3","SMILES":"CO[N+]([O-])=O","InChI":"InChI=1S/CH3NO3/c1-5-2(3)4/h1H3","InChIKey":"LRMHVVPPGGOAJQ-UHFFFAOYSA-N","Average Mass":77.039,"Monoisotopic Mass":77.01129}
{"CAS":"220556-69-4","Substance Name":"(5Z,8Z,11Z,14Z)-N-(2-Chloroethyl)-5,8,11,14-icosatetraenamide","IUPAC Name":"(5Z,8Z,11Z,14Z)-N-(2-Chloroethyl)icosa-5,8,11,14-tetraenamide","Molecular Formula":"C22H36ClNO","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCCl","InChI":"InChI=1S/C22H36ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,24,25)/b7-6-,10-9-,13-12-,16-15-","InChIKey":"SCJNCDSAIRBRIA-DOFZRALJSA-N","Average Mass":365.99,"Monoisotopic Mass":365.24854}
{"CAS":"1256842-49-5","Substance Name":"AM-2389","IUPAC Name":"(6aR,9R,10aR)-3-(1-Hexylcyclobutyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-1,9-diol","Molecular Formula":"C25H38O3","SMILES":"[H][C@@]12C[C@H](O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C1(CCCCCC)CCC1","InChI":"InChI=1S/C25H38O3/c1-4-5-6-7-11-25(12-8-13-25)17-14-21(27)23-19-16-18(26)9-10-20(19)24(2,3)28-22(23)15-17/h14-15,18-20,26-27H,4-13,16H2,1-3H3/t18-,19-,20-/m1/s1","InChIKey":"CSXKNESDVLECTJ-VAMGGRTRSA-N","Average Mass":386.576,"Monoisotopic Mass":386.2821}
{"CAS":"20362-31-6","Substance Name":"Arctiin","IUPAC Name":"4-({(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenyl beta-D-glucopyranoside","Molecular Formula":"C27H34O11","SMILES":"COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC","InChI":"InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1","InChIKey":"XOJVHLIYNSOZOO-SWOBOCGESA-N","Average Mass":534.558,"Monoisotopic Mass":534.21011}
{"CAS":"62076-18-0","Substance Name":"1,2,3,4,5-Cyclohexanepentol","IUPAC Name":"Cyclohexane-1,2,3,4,5-pentol","Molecular Formula":"C6H12O5","SMILES":"OC1CC(O)C(O)C(O)C1O","InChI":"InChI=1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2","InChIKey":"IMPKVMRTXBRHRB-UHFFFAOYSA-N","Average Mass":164.157,"Monoisotopic Mass":164.06847}
{"CAS":"109028-09-3","Substance Name":"4-(4-Methyl-1-piperazinyl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline","IUPAC Name":"4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalinato","Molecular Formula":"C17H17F3N4","SMILES":"CN1CCN(CC1)C1=NC2=C(C=CC(=C2)C(F)(F)F)N2C=CC=C12","InChI":"InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3","InChIKey":"LXFHSCDLMBZYKY-UHFFFAOYSA-N","Average Mass":334.346,"Monoisotopic Mass":334.14053}
{"CAS":"16923-58-3","Substance Name":"Sodium chloroplatinate (Na2PtCl6)","IUPAC Name":"Disodium hexachloridoplatinate(2-)","Molecular Formula":"Cl6Na2Pt","SMILES":"[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/6ClH.2Na.Pt/h6*1H;;;/q;;;;;;2*+1;+4/p-6","InChIKey":"QGFSULIVEYGQQY-UHFFFAOYSA-H","Average Mass":453.76,"Monoisotopic Mass":450.75745}
{"CAS":"102-01-2","Substance Name":"Acetoacetanilide","IUPAC Name":"3-Oxo-N-phenylbutanamide","Molecular Formula":"C10H11NO2","SMILES":"CC(=O)CC(=O)NC1=CC=CC=C1","InChI":"InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)","InChIKey":"DYRDKSSFIWVSNM-UHFFFAOYSA-N","Average Mass":177.203,"Monoisotopic Mass":177.07898}
{"CAS":"185955-34-4","Substance Name":"Eritoran","IUPAC Name":"3-O-Decyl-2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-{[(11Z)-octadec-11-enoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl)-2-[(3-oxotetradecanoyl)amino]-1-O-phosphono-alpha-D-glucopyra\nnose","Molecular Formula":"C66H126N2O19P2","SMILES":"CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC","InChI":"InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1","InChIKey":"BPSMYQFMCXXNPC-MFCPCZTFSA-N","Average Mass":1313.677,"Monoisotopic Mass":1312.843}
{"CAS":"27216-37-1","Substance Name":"Sucrose acetate isobutyrate"}
{"CAS":"100986-85-4","Substance Name":"Levofloxacin","IUPAC Name":"(3S)-9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid","Molecular Formula":"C18H20FN3O4","SMILES":"C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O","InChI":"InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1","InChIKey":"GSDSWSVVBLHKDQ-JTQLQIEISA-N","Average Mass":361.373,"Monoisotopic Mass":361.14378}
{"CAS":"13637-83-7","Substance Name":"Chloryl fluoride","IUPAC Name":"Fluoro(dioxo)-lambda~5~-chlorane","Molecular Formula":"ClFO2","SMILES":"F[Cl](=O)=O","InChI":"InChI=1S/ClFO2/c2-1(3)4","InChIKey":"YVRLYFHVJLYEHM-UHFFFAOYSA-N","Average Mass":86.45,"Monoisotopic Mass":85.95709}
{"CAS":"59-43-8","Substance Name":"Thiamine","IUPAC Name":"3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride","Molecular Formula":"C12H17ClN4OS","SMILES":"[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N","InChI":"InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1","InChIKey":"MYVIATVLJGTBFV-UHFFFAOYSA-M","Average Mass":300.81,"Monoisotopic Mass":300.08116}
{"CAS":"3689-50-7","Substance Name":"Oxomemazine","IUPAC Name":"10-[3-(Dimethylamino)-2-methylpropyl]-5lambda~6~-phenothiazine-5,5(10H)-dione","Molecular Formula":"C18H22N2O2S","SMILES":"CC(CN(C)C)CN1C2=C(C=CC=C2)S(=O)(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3","InChIKey":"QTQPVLDZQVPLGV-UHFFFAOYSA-N","Average Mass":330.45,"Monoisotopic Mass":330.1402}
{"CAS":"302-23-8","Substance Name":"Hydroxyprogesterone acetate","IUPAC Name":"3,20-Dioxopregn-4-en-17-yl acetate","Molecular Formula":"C23H32O4","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1","InChIKey":"VTHUYJIXSMGYOQ-KOORYGTMSA-N","Average Mass":372.505,"Monoisotopic Mass":372.23006}
{"CAS":"529-40-8","Substance Name":"Flavone, 4',7-dimethoxy-3,3',5-trihydroxy-","IUPAC Name":"3,5-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O7","SMILES":"COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(OC)C=C1","InChI":"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","InChIKey":"BWORNNDZQGOKBY-UHFFFAOYSA-N","Average Mass":330.292,"Monoisotopic Mass":330.07395}
{"CAS":"1644459-05-1","Substance Name":"(1S,3aS,3bR,9bS,11aS)‐7‐Hydroxy‐11a‐methyl‐ 1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH‐ cyclopenta[a]phenanthren‐1‐yl (2S)‐1‐(4‐ sulfamoylbenzoyl)pyrrolidine‐2‐carboxylate","Molecular Formula":"C30H36N2O6S","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)C1=CC=C(C=C1)S(N)(=O)=O","InChI":"InChI=1S/C30H36N2O6S/c1-30-15-14-23-22-11-7-20(33)17-19(22)6-10-24(23)25(30)12-13-27(30)38-29(35)26-3-2-16-32(26)28(34)18-4-8-21(9-5-18)39(31,36)37/h4-5,7-9,11,17,23-27,33H,2-3,6,10,12-16H2,1H3,(H2,31,36,37)/t23-,24-,25+,26+,27+,30+/m1/s1","InChIKey":"DDUJSLXJKGYGCG-OQDYUIEKSA-N","Average Mass":552.69,"Monoisotopic Mass":552.22941}
{"CAS":"628-86-4","Substance Name":"Mercury fulminate","IUPAC Name":"Bis[(methylidyne-kappaC)(oxo)-lambda~5~-azanato]mercury","Molecular Formula":"C2HgN2O2","SMILES":"[Hg++].[O-][N+]#[C-].[O-][N+]#[C-]","InChI":"InChI=1S/2CNO.Hg/c2*1-2-3;/q2*-1;+2","InChIKey":"AUXQRZIGZMRZBW-UHFFFAOYSA-N","Average Mass":284.62,"Monoisotopic Mass":285.96662}
{"CAS":"182167-02-8","Substance Name":"Acolbifene","IUPAC Name":"(2S)-3-(4-Hydroxyphenyl)-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-1-benzopyran-7-ol","Molecular Formula":"C29H31NO4","SMILES":"CC1=C([C@@H](OC2=C1C=CC(O)=C2)C1=CC=C(OCCN2CCCCC2)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1","InChIKey":"DUYNJNWVGIWJRI-LJAQVGFWSA-N","Average Mass":457.57,"Monoisotopic Mass":457.22531}
{"CAS":"164178-33-0","Substance Name":"Iodopravadoline","IUPAC Name":"{6-Iodo-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}(4-methoxyphenyl)methanone","Molecular Formula":"C23H25IN2O3","SMILES":"COC1=CC=C(C=C1)C(=O)C1=C(C)N(CCN2CCOCC2)C2=C1C=CC(I)=C2","InChI":"InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3","InChIKey":"JHOTYHDSLIUKCJ-UHFFFAOYSA-N","Average Mass":504.368,"Monoisotopic Mass":504.09099}
{"CAS":"504-88-1","Substance Name":"3-Nitropropionic acid","IUPAC Name":"3-Nitropropanoic acid","Molecular Formula":"C3H5NO4","SMILES":"OC(=O)CC[N+]([O-])=O","InChI":"InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)","InChIKey":"WBLZUCOIBUDNBV-UHFFFAOYSA-N","Average Mass":119.076,"Monoisotopic Mass":119.02186}
{"CAS":"126-93-2","Substance Name":"2-Ethyl-3-propyloxirane-2-carboximidic acid","IUPAC Name":"2-Ethyl-3-propyloxirane-2-carboxamide","Molecular Formula":"C8H15NO2","SMILES":"CCCC1OC1(CC)C(N)=O","InChI":"InChI=1/C8H15NO2/c1-3-5-6-8(4-2,11-6)7(9)10/h6H,3-5H2,1-2H3,(H2,9,10)","InChIKey":"WBLPIVIXQOFTPQ-UHFFFAOYSA-N","Average Mass":157.213,"Monoisotopic Mass":157.11028}
{"CAS":"1017176-48-5","Substance Name":"(RS)-1-(2-Fluorophenyl)-N-methylpropan-2-amine","IUPAC Name":"1-(2-Fluorophenyl)-N-methylpropan-2-amine","Molecular Formula":"C10H14FN","SMILES":"CNC(C)CC1=CC=CC=C1F","InChI":"InChI=1/C10H14FN/c1-8(12-2)7-9-5-3-4-6-10(9)11/h3-6,8,12H,7H2,1-2H3","InChIKey":"XNWIKJYFOIDUGD-UHFFFAOYSA-N","Average Mass":167.227,"Monoisotopic Mass":167.11103}
{"CAS":"256456-73-2","Substance Name":"2,6-Dimethoxy-4-methylphenyl (2R)-2-[bis(2-methoxyethyl)amino]butanoate","Molecular Formula":"C19H31NO6","SMILES":"CC[C@@H](N(CCOC)CCOC)C(=O)OC1=C(OC)C=C(C)C=C1OC","InChI":"InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/t15-/m1/s1","InChIKey":"GKRFHHRXDUACIN-OAHLLOKOSA-N","Average Mass":369.458,"Monoisotopic Mass":369.21514}
{"CAS":"87913-21-1","Substance Name":"Tagetitoxin","IUPAC Name":"(1S,4R,5S,6R,7R,8R)-6-(Acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (non-preferred name)","Molecular Formula":"C11H17N2O11PS","SMILES":"CC(=O)O[C@@H]1[C@@H](N)[C@@H](OP(O)(O)=O)[C@@]2(CS[C@](O)([C@H]1O2)C(N)=O)C(O)=O","InChI":"InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5-,6-,7+,10+,11-/m1/s1","InChIKey":"UVAAUIDYGIWLMB-ZXPAPMLESA-N","Average Mass":416.29,"Monoisotopic Mass":416.02907}
{"CAS":"4039-32-1","Substance Name":"Hexamethyldisilazane lithium salt","IUPAC Name":"Lithium trimethyl-N-(trimethylsilyl)silanaminide","Molecular Formula":"C6H18LiNSi2","SMILES":"[Li+].C[Si](C)(C)[N-][Si](C)(C)C","InChI":"InChI=1S/C6H18NSi2.Li/c1-8(2,3)7-9(4,5)6;/h1-6H3;/q-1;+1","InChIKey":"YNESATAKKCNGOF-UHFFFAOYSA-N","Average Mass":167.33,"Monoisotopic Mass":167.11378}
{"CAS":"765890-91-3","Substance Name":"Nitromemantine","Molecular Formula":"C14H24N2O3","SMILES":"CCC12CC3(N)CC(CC)(C1)CC(C3)(C2)O[N+]([O-])=O","InChI":"InChI=1S/C14H24N2O3/c1-3-11-5-12(4-2)7-13(15,6-11)10-14(8-11,9-12)19-16(17)18/h3-10,15H2,1-2H3","InChIKey":"SENUTBBWBZZNRT-UHFFFAOYSA-N","Average Mass":268.357,"Monoisotopic Mass":268.17869}
{"CAS":"306-94-5","Substance Name":"Perflunafene","IUPAC Name":"Octadecafluorodecahydronaphthalene","Molecular Formula":"C10F18","SMILES":"FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F","InChI":"InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16","InChIKey":"UWEYRJFJVCLAGH-UHFFFAOYSA-N","Average Mass":462.081,"Monoisotopic Mass":461.97126}
{"CAS":"126661-83-4","Substance Name":"(+)-Cyclophellitol","IUPAC Name":"(1S,2R,3S,4R,5R,6R)-5-(Hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol","Molecular Formula":"C7H12O5","SMILES":"OC[C@H]1[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6-,7+/m1/s1","InChIKey":"YQLWKYQDOQEWRD-GEGSFZHJSA-N","Average Mass":176.168,"Monoisotopic Mass":176.06847}
{"CAS":"3160-20-1","Substance Name":"6-(2-Aminopropyl)tetralin","Molecular Formula":"C13H19N","SMILES":"CC(N)CC1=CC2=C(CCCC2)C=C1","InChI":"InChI=1/C13H19N/c1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11/h6-7,9-10H,2-5,8,14H2,1H3","InChIKey":"UTVKUFYOPJCDPE-UHFFFAOYNA-N","Average Mass":189.302,"Monoisotopic Mass":189.15175}
{"CAS":"3914-34-9","Substance Name":"Isouramil","IUPAC Name":"6-Amino-5-hydroxypyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C4H5N3O3","SMILES":"NC1=C(O)C(=O)NC(=O)N1","InChI":"InChI=1S/C4H5N3O3/c5-2-1(8)3(9)7-4(10)6-2/h8H,(H4,5,6,7,9,10)","InChIKey":"SPOYOCCBDWULRZ-UHFFFAOYSA-N","Average Mass":143.102,"Monoisotopic Mass":143.03309}
{"CAS":"487-25-2","Substance Name":"4-Hydroxyflavan","IUPAC Name":"2-Phenyl-3,4-dihydro-2H-1-benzopyran-4-ol","Molecular Formula":"C15H14O2","SMILES":"OC1CC(OC2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2","InChIKey":"YTMFRMLVZQOBDR-UHFFFAOYSA-N","Average Mass":226.275,"Monoisotopic Mass":226.09938}
{"CAS":"75081-21-9","Substance Name":"Isopropylthioxanthone","IUPAC Name":"1-(Propan-2-yl)-9H-thioxanthen-9-one","Molecular Formula":"C16H14OS","SMILES":"CC(C)C1=C2C(SC3=CC=CC=C3C2=O)=CC=C1","InChI":"InChI=1S/C16H14OS/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14/h3-10H,1-2H3","InChIKey":"YIKSHDNOAYSSPX-UHFFFAOYSA-N","Average Mass":254.35,"Monoisotopic Mass":254.07654}
{"CAS":"190648-49-8","Substance Name":"Cipemastat","IUPAC Name":"(2R,3R)-3-(Cyclopentylmethyl)-N-hydroxy-4-oxo-4-(piperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanamide","Molecular Formula":"C22H36N4O5","SMILES":"CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C","InChI":"InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1","InChIKey":"GFUITADOEPNRML-SJORKVTESA-N","Average Mass":436.553,"Monoisotopic Mass":436.26857}
{"CAS":"210245-80-0","Substance Name":"Zonampanel","IUPAC Name":"[7-(1H-Imidazol-1-yl)-6-nitro-2,3-dioxo-3,4-dihydroquinoxalin-1(2H)-yl]acetic acid","Molecular Formula":"C13H9N5O6","SMILES":"OC(=O)CN1C(=O)C(=O)NC2=CC(=C(C=C12)N1C=CN=C1)[N+]([O-])=O","InChI":"InChI=1S/C13H9N5O6/c19-11(20)5-17-8-4-9(16-2-1-14-6-16)10(18(23)24)3-7(8)15-12(21)13(17)22/h1-4,6H,5H2,(H,15,21)(H,19,20)","InChIKey":"SPXYHZRWPRQLNS-UHFFFAOYSA-N","Average Mass":331.244,"Monoisotopic Mass":331.05528}
{"CAS":"488-69-7","Substance Name":"D-Fructose-1,6-diphosphate","IUPAC Name":"1,6-Di-O-phosphono-beta-D-fructofuranose","Molecular Formula":"C6H14O12P2","SMILES":"O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O","InChI":"InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1","InChIKey":"RNBGYGVWRKECFJ-ARQDHWQXSA-N","Average Mass":340.114,"Monoisotopic Mass":339.99605}
{"CAS":"4065-45-6","Substance Name":"Sulisobenzone","IUPAC Name":"5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid","Molecular Formula":"C14H12O6S","SMILES":"COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O","InChI":"InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)","InChIKey":"CXVGEDCSTKKODG-UHFFFAOYSA-N","Average Mass":308.3,"Monoisotopic Mass":308.03546}
{"CAS":"NOCAS_1045746","Substance Name":"T-0156","Molecular Formula":"C31H29N5O7","SMILES":"COC(=O)C1=C(C2=CC(OC)=C(OC)C(OC)=C2)C2=C(C(=O)N1CC1=CC(C)=NC=C1)C(OCC1=NC=CC=N1)=NC=C2","InChI":"InChI=1S/C31H29N5O7/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24/h6-15H,16-17H2,1-5H3","InChIKey":"JEMJAABFSYOLAP-UHFFFAOYSA-N","Average Mass":583.601,"Monoisotopic Mass":583.2067}
{"CAS":"2387-23-7","Substance Name":"1,3-Dicyclohexylurea","IUPAC Name":"N,N'-Dicyclohexylurea","Molecular Formula":"C13H24N2O","SMILES":"O=C(NC1CCCCC1)NC1CCCCC1","InChI":"InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)","InChIKey":"ADFXKUOMJKEIND-UHFFFAOYSA-N","Average Mass":224.348,"Monoisotopic Mass":224.18886}
{"CAS":"1667-99-8","Substance Name":"C.I. Mordant Blue 29","IUPAC Name":"Trisodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichloro-3-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate","Molecular Formula":"C23H13Cl2Na3O9S","SMILES":"[Na+].[Na+].[Na+].CC1=CC(C=C(C([O-])=O)C1=O)=C(C1=CC(C)=C(O)C(=C1)C([O-])=O)C1=C(Cl)C(=CC=C1Cl)S([O-])(=O)=O","InChI":"InChI=1S/C23H16Cl2O9S.3Na/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34;;;/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34);;;/q;3*+1/p-3","InChIKey":"FUIZKNBTOOKONL-UHFFFAOYSA-K","Average Mass":605.28,"Monoisotopic Mass":603.93504}
{"CAS":"36118-45-3","Substance Name":"Pyrazoline"}
{"CAS":"50801-44-0","Substance Name":"Cortisuzol [INN:DCF]","IUPAC Name":"3-({2-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-oxoethoxy}carbonyl)\nbenzene-1-sulfonic acid","Molecular Formula":"C37H40N2O8S","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=CC5=C(C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C1=CC(=CC=C1)S(O)(=O)=O)C=NN5C1=CC=CC=C1","InChI":"InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33-,35+,36+,37+/m1/s1","InChIKey":"ZKIDWWQMNXGYHV-BYJSBFAFSA-N","Average Mass":672.79,"Monoisotopic Mass":672.25054}
{"CAS":"38327-77-4","Substance Name":"Retigeric acid B","Molecular Formula":"C30H46O6","SMILES":"CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4[C@@](C)([C@@H](O)[C@H](O)C[C@]4(C(O)=O)C3=CC[C@@]21C)C(O)=O","InChI":"InChI=1S/C30H46O6/c1-16(2)17-7-9-21-26(17,3)13-14-27(4)18-8-10-22-29(6,24(33)34)23(32)20(31)15-30(22,25(35)36)19(18)11-12-28(21,27)5/h11,16-18,20-23,31-32H,7-10,12-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,18+,20-,21-,22+,23+,26-,27-,28+,29+,30+/m1/s1","InChIKey":"XVMVGCGRZAZPIF-QOYIRNJZSA-N","Average Mass":502.692,"Monoisotopic Mass":502.32944}
{"CAS":"83799-24-0","Substance Name":"Fexofenadine","IUPAC Name":"2-[4-(1-Hydroxy-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butyl)phenyl]-2-methylpropanoic acid","Molecular Formula":"C32H39NO4","SMILES":"CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)","InChIKey":"RWTNPBWLLIMQHL-UHFFFAOYSA-N","Average Mass":501.667,"Monoisotopic Mass":501.28791}
{"CAS":"94114-58-6","Substance Name":"Fuels, jet aircraft, coal solvent extn., hydrocracked hydrogenated"}
{"CAS":"74563-64-7","Substance Name":"3,7,11,15-Tetramethylhexadecane-1,2,3-triol","IUPAC Name":"3,7,11,15-Tetramethylhexadecane-1,2,3-triol","Molecular Formula":"C20H42O3","SMILES":"CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO","InChI":"InChI=1/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3","InChIKey":"CGIHFIDULQUVJG-UHFFFAOYSA-N","Average Mass":330.553,"Monoisotopic Mass":330.3134}
{"CAS":"108964-32-5","Substance Name":"Fura 2AM","IUPAC Name":"(Acetyloxy)methyl 2-[6-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-5-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-5-methylphenoxy]ethoxy}-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate","Molecular Formula":"C44H47N3O24","SMILES":"CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C1=C(OCCOC2=C(C=C3OC(=CC3=C2)C2=NC=C(O2)C(=O)OCOC(C)=O)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C=C(C)C=C1","InChI":"InChI=1S/C44H47N3O24/c1-25-7-8-32(46(16-39(53)65-20-60-26(2)48)17-40(54)66-21-61-27(3)49)35(11-25)58-9-10-59-36-12-31-13-37(43-45-15-38(71-43)44(57)69-24-64-30(6)52)70-34(31)14-33(36)47(18-41(55)67-22-62-28(4)50)19-42(56)68-23-63-29(5)51/h7-8,11-15H,9-10,16-24H2,1-6H3","InChIKey":"VPSRLGDRGCKUTK-UHFFFAOYSA-N","Average Mass":1001.857,"Monoisotopic Mass":1001.25495}
{"CAS":"329773-35-5","Substance Name":"Cinaciguat","IUPAC Name":"4-({(4-Carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid","Molecular Formula":"C36H39NO5","SMILES":"OC(=O)CCCCN(CCC1=CC=CC=C1OCC1=CC=C(CCC2=CC=CC=C2)C=C1)CC1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)","InChIKey":"WPYWMXNXEZFMAK-UHFFFAOYSA-N","Average Mass":565.71,"Monoisotopic Mass":565.28282}
{"CAS":"50-36-2","Substance Name":"Cocaine","IUPAC Name":"Methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C17H21NO4","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C","InChI":"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1","InChIKey":"ZPUCINDJVBIVPJ-LJISPDSOSA-N","Average Mass":303.358,"Monoisotopic Mass":303.14706}
{"CAS":"114798-26-4","Substance Name":"Losartan","IUPAC Name":"(2-Butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol","Molecular Formula":"C22H23ClN6O","SMILES":"CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1","InChI":"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)","InChIKey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","Average Mass":422.92,"Monoisotopic Mass":422.16219}
{"CAS":"68-04-2","Substance Name":"Trisodium citrate","IUPAC Name":"Trisodium 2-hydroxypropane-1,2,3-tricarboxylate","Molecular Formula":"C6H5Na3O7","SMILES":"[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3","InChIKey":"HRXKRNGNAMMEHJ-UHFFFAOYSA-K","Average Mass":258.068,"Monoisotopic Mass":257.97283}
{"CAS":"1139-83-9","Substance Name":"Urolithin B","IUPAC Name":"3-Hydroxy-6H-dibenzo[b,d]pyran-6-one","Molecular Formula":"C13H8O3","SMILES":"OC1=CC2=C(C=C1)C1=CC=CC=C1C(=O)O2","InChI":"InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H","InChIKey":"WXUQMTRHPNOXBV-UHFFFAOYSA-N","Average Mass":212.204,"Monoisotopic Mass":212.04734}
{"CAS":"190383-31-4","Substance Name":"N-((4-(2-Cyanophenyl)piperazin-1-yl)methyl)-3-methyl-benzamide","IUPAC Name":"N-{[4-(2-Cyanophenyl)piperazin-1-yl]methyl}-3-methylbenzamide","Molecular Formula":"C20H22N4O","SMILES":"CC1=CC=CC(=C1)C(=O)NCN1CCN(CC1)C1=CC=CC=C1C#N","InChI":"InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)","InChIKey":"DNULYRGWTFLJQL-UHFFFAOYSA-N","Average Mass":334.423,"Monoisotopic Mass":334.17936}
{"CAS":"4984-82-1","Substance Name":"Sodium, 2,4-cyclopentadien-1-yl-","IUPAC Name":"Sodium cyclopenta-2,4-dien-1-ide","Molecular Formula":"C5H5Na","SMILES":"[Na+].[CH-]1C=CC=C1","InChI":"InChI=1S/C5H5.Na/c1-2-4-5-3-1;/h1-5H;/q-1;+1","InChIKey":"OHUVHDUNQKJDKW-UHFFFAOYSA-N","Average Mass":88.085,"Monoisotopic Mass":88.02889}
{"CAS":"67392-87-4","Substance Name":"Drospirenone","IUPAC Name":"(1aR,2'S,5aR,5bS,7aS,8aS,9aS,9bS,9cR,9dR)-5a,7a-Dimethyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tetradecahydrospiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-oxolane]-3,5'(4H)-dione","Molecular Formula":"C24H30O3","SMILES":"[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21","InChI":"InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1","InChIKey":"METQSPRSQINEEU-HXCATZOESA-N","Average Mass":366.501,"Monoisotopic Mass":366.21949}
{"CAS":"1812-30-2","Substance Name":"Bromazepam","IUPAC Name":"7-Bromo-5-(pyridin-2-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C14H10BrN3O","SMILES":"BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1","InChI":"InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)","InChIKey":"VMIYHDSEFNYJSL-UHFFFAOYSA-N","Average Mass":316.158,"Monoisotopic Mass":315.00072}
{"CAS":"13029-44-2","Substance Name":"(E,E)-Dienestrol","IUPAC Name":"4,4'-[(2E,4E)-Hexa-2,4-diene-3,4-diyl]diphenol","Molecular Formula":"C18H18O2","SMILES":"C\\C=C(\\C(=C\\C)\\C1=CC=C(O)C=C1)/C1=CC=C(O)C=C1","InChI":"InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+","InChIKey":"NFDFQCUYFHCNBW-SCGPFSFSSA-N","Average Mass":266.34,"Monoisotopic Mass":266.13068}
{"CAS":"64471-85-8","Substance Name":"(1R,2S,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-2-yl (2R)-cyclopentyl(hydroxy)phenylacetate","Molecular Formula":"C21H29NO3","SMILES":"[H][C@@]12CC[C@]([H])(N1C)[C@]([H])(CC2)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H29NO3/c1-22-17-11-13-18(22)19(14-12-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3/t17-,18+,19-,21-/m0/s1","InChIKey":"LZCYWXGWYVKLRQ-JTJHWIPRSA-N","Average Mass":343.467,"Monoisotopic Mass":343.21474}
{"CAS":"7704-34-9","Substance Name":"Sulfur","IUPAC Name":"Sulfur","Molecular Formula":"S","SMILES":"[S]","InChI":"InChI=1S/S","InChIKey":"NINIDFKCEFEMDL-UHFFFAOYSA-N","Average Mass":32.06,"Monoisotopic Mass":31.97207}
{"CAS":"75-65-0","Substance Name":"tert-Butyl alcohol","IUPAC Name":"2-Methylpropan-2-ol","Molecular Formula":"C4H10O","SMILES":"CC(C)(C)O","InChI":"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3","InChIKey":"DKGAVHZHDRPRBM-UHFFFAOYSA-N","Average Mass":74.123,"Monoisotopic Mass":74.07317}
{"CAS":"304853-42-7","Substance Name":"Tanaproget","IUPAC Name":"5-(4,4-Dimethyl-2-sulfanylidene-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile","Molecular Formula":"C16H15N3OS","SMILES":"CN1C(=CC=C1C1=CC2=C(NC(=S)OC2(C)C)C=C1)C#N","InChI":"InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)","InChIKey":"PYVFWTPEBMRKSR-UHFFFAOYSA-N","Average Mass":297.38,"Monoisotopic Mass":297.09358}
{"CAS":"4045-44-7","Substance Name":"1,2,3,4,5-Pentamethylcyclopentadiene","IUPAC Name":"1,2,3,4,5-Pentamethylcyclopenta-1,3-diene","Molecular Formula":"C10H16","SMILES":"CC1C(C)=C(C)C(C)=C1C","InChI":"InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3","InChIKey":"WQIQNKQYEUMPBM-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"NOCAS_1045838","Substance Name":"Rhodite"}
{"CAS":"NOCAS_1044041","Substance Name":"Zostavax"}
{"CAS":"19793-20-5","Substance Name":"Bolandiol","IUPAC Name":"Estr-4-ene-3beta,17beta-diol","Molecular Formula":"C18H28O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1","InChIKey":"CMXKUJNZWYTFJN-XFUVECHXSA-N","Average Mass":276.42,"Monoisotopic Mass":276.20893}
{"CAS":"33485-99-3","Substance Name":"Cobalt hydride (CoH2)","Molecular Formula":"CoH2","SMILES":"[H][Co][H]","InChI":"InChI=1S/Co.2H","InChIKey":"VPAJOAFKHYYIOP-UHFFFAOYSA-N","Average Mass":60.949,"Monoisotopic Mass":60.94884}
{"CAS":"193224-22-5","Substance Name":"N-Feruloyl serotonin","IUPAC Name":"(2E)-N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide","Molecular Formula":"C20H20N2O4","SMILES":"COC1=C(O)C=CC(\\C=C\\C(=O)NCCC2=CNC3=C2C=C(O)C=C3)=C1","InChI":"InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+","InChIKey":"WGHKJYWENWLOMY-XVNBXDOJSA-N","Average Mass":352.39,"Monoisotopic Mass":352.14231}
{"CAS":"153436-22-7","Substance Name":"Gavestinel","IUPAC Name":"3-[(1E)-3-Anilino-3-oxoprop-1-en-1-yl]-4,6-dichloro-1H-indole-2-carboxylic acid","Molecular Formula":"C18H12Cl2N2O3","SMILES":"OC(=O)C1=C(\\C=C\\C(=O)NC2=CC=CC=C2)C2=C(Cl)C=C(Cl)C=C2N1","InChI":"InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+","InChIKey":"WZBNEZWCNKUOSM-VOTSOKGWSA-N","Average Mass":375.21,"Monoisotopic Mass":374.0225}
{"CAS":"143-47-5","Substance Name":"Methiodal","IUPAC Name":"Iodomethanesulfonic acid","Molecular Formula":"CH3IO3S","SMILES":"OS(=O)(=O)CI","InChI":"InChI=1S/CH3IO3S/c2-1-6(3,4)5/h1H2,(H,3,4,5)","InChIKey":"RDFJFVXMRYVOAC-UHFFFAOYSA-N","Average Mass":222,"Monoisotopic Mass":221.88476}
{"CAS":"467-84-5","Substance Name":"6-(Morpholin-4-yl)-4,4-diphenylheptan-3-one","IUPAC Name":"6-(Morpholin-4-yl)-4,4-diphenylheptan-3-one","Molecular Formula":"C23H29NO2","SMILES":"CCC(=O)C(CC(C)N1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3","InChIKey":"LOXCOAXRHYDLOW-UHFFFAOYSA-N","Average Mass":351.49,"Monoisotopic Mass":351.21983}
{"CAS":"26513-79-1","Substance Name":"Paraxazone","IUPAC Name":"2-(3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide","Molecular Formula":"C10H10N2O3","SMILES":"NC(=O)CN1C(=O)COC2=CC=CC=C12","InChI":"InChI=1S/C10H10N2O3/c11-9(13)5-12-7-3-1-2-4-8(7)15-6-10(12)14/h1-4H,5-6H2,(H2,11,13)","InChIKey":"ZHDATZMWGSUDMP-UHFFFAOYSA-N","Average Mass":206.201,"Monoisotopic Mass":206.06914}
{"CAS":"39365-88-3","Substance Name":"Potash, sulfurated"}
{"CAS":"624-95-3","Substance Name":"3,3-Dimethyl-1-butanol","IUPAC Name":"3,3-Dimethylbutan-1-ol","Molecular Formula":"C6H14O","SMILES":"CC(C)(C)CCO","InChI":"InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3","InChIKey":"DUXCSEISVMREAX-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"1364933-60-7","Substance Name":"EAM 2201","IUPAC Name":"(4-Ethylnaphthalen-1-yl)[1-(5-fluoropentyl)-1H-indol-3-yl]methanone","Molecular Formula":"C26H26FNO","SMILES":"CCC1=CC=C(C(=O)C2=CN(CCCCCF)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C26H26FNO/c1-2-19-14-15-23(21-11-5-4-10-20(19)21)26(29)24-18-28(17-9-3-8-16-27)25-13-7-6-12-22(24)25/h4-7,10-15,18H,2-3,8-9,16-17H2,1H3","InChIKey":"NSCXPXDWLZORPX-UHFFFAOYSA-N","Average Mass":387.498,"Monoisotopic Mass":387.19984}
{"CAS":"1981-49-3","Substance Name":"1,3-Bisphosphoglyceric acid","IUPAC Name":"2-Hydroxy-1-oxopropane-1,3-diyl bis[dihydrogen (phosphate)]","Molecular Formula":"C3H8O10P2","SMILES":"OC(COP(O)(O)=O)C(=O)OP(O)(O)=O","InChI":"InChI=1/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)","InChIKey":"LJQLQCAXBUHEAZ-UHFFFAOYSA-N","Average Mass":266.035,"Monoisotopic Mass":265.95927}
{"CAS":"16672-87-0","Substance Name":"Ethephon","IUPAC Name":"(2-Chloroethyl)phosphonic acid","Molecular Formula":"C2H6ClO3P","SMILES":"OP(O)(=O)CCCl","InChI":"InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)","InChIKey":"UDPGUMQDCGORJQ-UHFFFAOYSA-N","Average Mass":144.49,"Monoisotopic Mass":143.97431}
{"CAS":"88-74-4","Substance Name":"2-Nitrobenzenamine","IUPAC Name":"2-Nitroaniline","Molecular Formula":"C6H6N2O2","SMILES":"NC1=CC=CC=C1[N+]([O-])=O","InChI":"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","InChIKey":"DPJCXCZTLWNFOH-UHFFFAOYSA-N","Average Mass":138.126,"Monoisotopic Mass":138.04293}
{"CAS":"123-07-9","Substance Name":"4-Ethylphenol","IUPAC Name":"4-Ethylphenol","Molecular Formula":"C8H10O","SMILES":"CCC1=CC=C(O)C=C1","InChI":"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3","InChIKey":"HXDOZKJGKXYMEW-UHFFFAOYSA-N","Average Mass":122.167,"Monoisotopic Mass":122.07317}
{"CAS":"1445566-01-7","Substance Name":"1-(1-benzofuran-5-yl)-N-ethylpropan-2-amine","IUPAC Name":"1-(1-Benzofuran-5-yl)-N-ethylpropan-2-amine","Molecular Formula":"C13H17NO","SMILES":"CCNC(C)CC1=CC=C2OC=CC2=C1","InChI":"InChI=1/C13H17NO/c1-3-14-10(2)8-11-4-5-13-12(9-11)6-7-15-13/h4-7,9-10,14H,3,8H2,1-2H3","InChIKey":"ZBZDDOARNPAMSP-UHFFFAOYSA-N","Average Mass":203.285,"Monoisotopic Mass":203.13101}
{"CAS":"330161-87-0","Substance Name":"2,3-Dihydro-N,N-dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylene]-1H-Indole-5-sulfonamide","IUPAC Name":"N,N-Dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-2,3-dihydro-1H-indole-5-sulfonamide","Molecular Formula":"C19H21N3O3S","SMILES":"CN(C)S(=O)(=O)C1=CC2=C(NC(=O)C2=CC2=CC3=C(CCCC3)N2)C=C1","InChI":"InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)","InChIKey":"LOGJQOUIVKBFGH-UHFFFAOYSA-N","Average Mass":371.46,"Monoisotopic Mass":371.13036}
{"CAS":"42583-46-0","Substance Name":"Aflatoxin B1 2,3-epoxide","IUPAC Name":"(6aS,7aS,8aR,8bR)-4-Methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,10-dione","Molecular Formula":"C17H12O7","SMILES":"[H][C@@]12O[C@]1([H])[C@@]1([H])C3=C(O[C@@]1([H])O2)C=C(OC)C1=C3OC(=O)C2=C1CCC2=O","InChI":"InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1","InChIKey":"KHBXRZGALJGBPA-IRWJRLHMSA-N","Average Mass":328.276,"Monoisotopic Mass":328.0583}
{"CAS":"81147-92-4","Substance Name":"Esmolol","IUPAC Name":"Methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate","Molecular Formula":"C16H25NO4","SMILES":"COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1","InChI":"InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3","InChIKey":"AQNDDEOPVVGCPG-UHFFFAOYSA-N","Average Mass":295.379,"Monoisotopic Mass":295.17836}
{"CAS":"101-02-0","Substance Name":"Triphenyl phosphite","IUPAC Name":"Triphenyl phosphite","Molecular Formula":"C18H15O3P","SMILES":"O(P(OC1=CC=CC=C1)OC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H","InChIKey":"HVLLSGMXQDNUAL-UHFFFAOYSA-N","Average Mass":310.289,"Monoisotopic Mass":310.07588}
{"CAS":"311-45-5","Substance Name":"Paraoxon","IUPAC Name":"Diethyl 4-nitrophenyl phosphate","Molecular Formula":"C10H14NO6P","SMILES":"CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3","InChIKey":"WYMSBXTXOHUIGT-UHFFFAOYSA-N","Average Mass":275.197,"Monoisotopic Mass":275.05587}
{"CAS":"6413-10-1","Substance Name":"1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester","IUPAC Name":"Ethyl (2-methyl-1,3-dioxolan-2-yl)acetate","Molecular Formula":"C8H14O4","SMILES":"CCOC(=O)CC1(C)OCCO1","InChI":"InChI=1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3","InChIKey":"XWEOGMYZFCHQNT-UHFFFAOYSA-N","Average Mass":174.196,"Monoisotopic Mass":174.08921}
{"CAS":"117928-94-6","Substance Name":"Rapastinel","Molecular Formula":"C18H31N5O6","SMILES":"C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(N)=O","InChI":"InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1","InChIKey":"GIBQQARAXHVEGD-BSOLPCOYSA-N","Average Mass":413.475,"Monoisotopic Mass":413.22743}
{"CAS":"NOCAS_1029576","Substance Name":"(4alphaR,13betaR)-2,5,5-Trimethyl-8-pentyl-3,4,4a,5,8,13b-hexahydroisochromeno[3,4-b]carbazol-13-ol","Molecular Formula":"C27H33NO2","SMILES":"[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(O)C3=C(C=C1OC2(C)C)N(CCCCC)C1=CC=CC=C31","InChI":"InChI=1S/C27H33NO2/c1-5-6-9-14-28-21-11-8-7-10-18(21)24-22(28)16-23-25(26(24)29)19-15-17(2)12-13-20(19)27(3,4)30-23/h7-8,10-11,15-16,19-20,29H,5-6,9,12-14H2,1-4H3/t19-,20-/m1/s1","InChIKey":"VDJUAFPNHZRTNL-WOJBJXKFSA-N","Average Mass":403.566,"Monoisotopic Mass":403.25113}
{"CAS":"56-82-6","Substance Name":"(+/-)-Glyceraldehyde","IUPAC Name":"2,3-Dihydroxypropanal","Molecular Formula":"C3H6O3","SMILES":"OCC(O)C=O","InChI":"InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2","InChIKey":"MNQZXJOMYWMBOU-UHFFFAOYSA-N","Average Mass":90.078,"Monoisotopic Mass":90.03169}
{"CAS":"78-19-3","Substance Name":"3,9-Divinyl-2,4,8,10-tetraoxaspiro[5.5]undecane","IUPAC Name":"3,9-Diethenyl-2,4,8,10-tetraoxaspiro[5.5]undecane","Molecular Formula":"C11H16O4","SMILES":"C=CC1OCC2(CO1)COC(OC2)C=C","InChI":"InChI=1S/C11H16O4/c1-3-9-12-5-11(6-13-9)7-14-10(4-2)15-8-11/h3-4,9-10H,1-2,5-8H2","InChIKey":"OOXMQACSWCZQLX-UHFFFAOYSA-N","Average Mass":212.245,"Monoisotopic Mass":212.10486}
{"CAS":"NOCAS_1046609","Substance Name":"Carboxymethylguanine"}
{"CAS":"149-64-4","Substance Name":"Butylscopolammonium bromide","IUPAC Name":"(1R,2R,4S,5S,7s,9S)-9-Butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium bromide","Molecular Formula":"C21H30BrNO4","SMILES":"[Br-].CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1","InChI":"InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1","InChIKey":"HOZOZZFCZRXYEK-GSWUYBTGSA-M","Average Mass":440.378,"Monoisotopic Mass":439.13582}
{"CAS":"65701-07-7","Substance Name":"1,2-Benzenedicarboxylic acid, 4,4'-carbonylbis-, ar,ar'-diethyl ester, compd. with 1,3-benzenediamine"}
{"CAS":"73543-67-6","Substance Name":"(+)-alpha-Dimorphecolic acid","IUPAC Name":"(9S,10E,12Z)-9-Hydroxyoctadeca-10,12-dienoic acid","Molecular Formula":"C18H32O3","SMILES":"CCCCC\\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O","InChI":"InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1","InChIKey":"NPDSHTNEKLQQIJ-UINYOVNOSA-N","Average Mass":296.451,"Monoisotopic Mass":296.23514}
{"CAS":"521-17-5","Substance Name":"Androstenediol","IUPAC Name":"Androst-5-ene-3beta,17beta-diol","Molecular Formula":"C19H30O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"QADHLRWLCPCEKT-LOVVWNRFSA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"9027-23-0","Substance Name":"RuBisCO"}
{"CAS":"123671-92-1","Substance Name":"R-(+)-PD 128907","IUPAC Name":"(4aR,10bR)-4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-[1]benzopyrano[4,3-b][1,4]oxazin-9-ol","Molecular Formula":"C14H19NO3","SMILES":"[H][C@@]12COC3=CC=C(O)C=C3[C@@]1([H])OCCN2CCC","InChI":"InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1","InChIKey":"YOILXOMTHPUMRG-TZMCWYRMSA-N","Average Mass":249.31,"Monoisotopic Mass":249.13649}
{"CAS":"3551-18-6","Substance Name":"Acetryptine","IUPAC Name":"1-[3-(2-Aminoethyl)-1H-indol-5-yl]ethan-1-one","Molecular Formula":"C12H14N2O","SMILES":"CC(=O)C1=CC2=C(NC=C2CCN)C=C1","InChI":"InChI=1S/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3","InChIKey":"RAUGYAOLAMRLLZ-UHFFFAOYSA-N","Average Mass":202.257,"Monoisotopic Mass":202.11061}
{"CAS":"NOCAS_871745","Substance Name":"4-Acetylphenyl hexopyranoside","IUPAC Name":"4-Acetylphenyl hexopyranoside","Molecular Formula":"C14H18O7","SMILES":"CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1","InChI":"InChI=1/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3","InChIKey":"GOZCEKPKECLKNO-UHFFFAOYSA-N","Average Mass":298.291,"Monoisotopic Mass":298.10525}
{"CAS":"168316-95-8","Substance Name":"Spinosad"}
{"CAS":"543-80-6","Substance Name":"Barium acetate","IUPAC Name":"Barium diacetate","Molecular Formula":"C4H6BaO4","SMILES":"[Ba++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Ba/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"ITHZDDVSAWDQPZ-UHFFFAOYSA-L","Average Mass":255.415,"Monoisotopic Mass":255.93186}
{"CAS":"300-48-1","Substance Name":"3-Methoxy-L-tyrosine","IUPAC Name":"3-Methoxy-L-tyrosine","Molecular Formula":"C10H13NO4","SMILES":"COC1=CC(C[C@H](N)C(O)=O)=CC=C1O","InChI":"InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1","InChIKey":"PFDUUKDQEHURQC-ZETCQYMHSA-N","Average Mass":211.217,"Monoisotopic Mass":211.08446}
{"CAS":"288250-47-5","Substance Name":"Y-320","Molecular Formula":"C27H29ClN6O2","SMILES":"CC1=C(C=NN1C1=CC=C(Cl)C=C1)C(=O)NC1=CC(C#N)=C(C=C1)N1CCC(CC1)N1CCOCC1","InChI":"InChI=1S/C27H29ClN6O2/c1-19-25(18-30-34(19)24-5-2-21(28)3-6-24)27(35)31-22-4-7-26(20(16-22)17-29)33-10-8-23(9-11-33)32-12-14-36-15-13-32/h2-7,16,18,23H,8-15H2,1H3,(H,31,35)","InChIKey":"BWZNJVZTAWBIFG-UHFFFAOYSA-N","Average Mass":505.02,"Monoisotopic Mass":504.20405}
{"CAS":"12005-57-1","Substance Name":"Aluminum calcium oxide (Al14Ca12O33)"}
{"CAS":"265114-54-3","Substance Name":"Telomestatin","IUPAC Name":"(1R)-4,8-Dimethyl-3,7,11,15,19,23,27-heptaoxa-31-thia-33,34,35,36,37,38,39,40-octaazanonacyclo[28.2.1.1~2,5~.1~6,9~.1~10,13~.1~14,17~.1~18,21~.1~22,25~.1~26,29~]tetraconta-2(40),4,6(39),8,10(38),12,14\n(37),16,18(36),20,22(35),24,26(34),28,30(33)-pentadecaene","Molecular Formula":"C26H14N8O7S","SMILES":"[H][C@@]12CSC(=N1)C1=COC(=N1)C1=COC(=N1)C1=COC(=N1)C1=COC(=N1)C1=COC(=N1)C1=C(C)OC(=N1)C1=C(C)OC2=N1","InChI":"InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3/t16-/m0/s1","InChIKey":"YVSQVYZBDXIXCC-INIZCTEOSA-N","Average Mass":582.51,"Monoisotopic Mass":582.07062}
{"CAS":"25269-04-9","Substance Name":"2-[(Carbamoyloxy)methyl]-2,3-dimethylpentyl propan-2-ylcarbamate (non-preferred name)","IUPAC Name":"2-[(Carbamoyloxy)methyl]-2,3-dimethylpentyl propan-2-ylcarbamate (non-preferred name)","Molecular Formula":"C13H26N2O4","SMILES":"CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C","InChI":"InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)","InChIKey":"CBDPCXYQNVDTMW-UHFFFAOYSA-N","Average Mass":274.361,"Monoisotopic Mass":274.18926}
{"CAS":"10241-03-9","Substance Name":"Zirconium trichloride","Molecular Formula":"Cl3Zr","SMILES":"Cl[Zr](Cl)Cl","InChI":"InChI=1S/3ClH.Zr/h3*1H;/q;;;+3/p-3","InChIKey":"PFXYQVJESZAMSV-UHFFFAOYSA-K","Average Mass":197.57,"Monoisotopic Mass":194.81126}
{"CAS":"498-16-8","Substance Name":"Lavandulol","IUPAC Name":"(2R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol","Molecular Formula":"C10H18O","SMILES":"CC(C)=CC[C@@H](CO)C(C)=C","InChI":"InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1","InChIKey":"CZVXBFUKBZRMKR-JTQLQIEISA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"93440-84-7","Substance Name":"Sulfur fluoride (S3F4)","IUPAC Name":"1,1,1,3-Tetrafluoro-1lambda~4~-trisulfane","Molecular Formula":"F4S3","SMILES":"FSSS(F)(F)F","InChI":"InChI=1S/F4S3/c1-5-6-7(2,3)4","InChIKey":"YHBRMHFGIJPWAT-UHFFFAOYSA-N","Average Mass":172.17,"Monoisotopic Mass":171.90983}
{"CAS":"28782-42-5","Substance Name":"Difenoxin","IUPAC Name":"1-(3-Cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid","Molecular Formula":"C28H28N2O2","SMILES":"OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)","InChIKey":"UFIVBRCCIRTJTN-UHFFFAOYSA-N","Average Mass":424.544,"Monoisotopic Mass":424.21508}
{"CAS":"37996-47-7","Substance Name":"2,7-dihydrothiepine","IUPAC Name":"2,7-Dihydrothiepine","Molecular Formula":"C6H8S","SMILES":"C1SCC=CC=C1","InChI":"InChI=1S/C6H8S/c1-2-4-6-7-5-3-1/h1-4H,5-6H2","InChIKey":"PHKNVGRJVJKPQQ-UHFFFAOYSA-N","Average Mass":112.19,"Monoisotopic Mass":112.03467}
{"CAS":"516-12-1","Substance Name":"N-Iodosuccinimide","IUPAC Name":"1-Iodopyrrolidine-2,5-dione","Molecular Formula":"C4H4INO2","SMILES":"IN1C(=O)CCC1=O","InChI":"InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2","InChIKey":"LQZMLBORDGWNPD-UHFFFAOYSA-N","Average Mass":224.985,"Monoisotopic Mass":224.92867}
{"CAS":"71243-79-3","Substance Name":"Hafnium tantalum carbide (Hf0.2Ta0.8C)"}
{"CAS":"1234423-95-0","Substance Name":"Tenapanor","IUPAC Name":"N,N'-(10,17-Dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosane-1,26-diyl)bis{3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1-sulfonamide}","Molecular Formula":"C50H66Cl4N8O10S2","SMILES":"[H][C@]1(CN(C)CC2=C1C=C(Cl)C=C2Cl)C1=CC(=CC=C1)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)C1=CC=CC(=C1)[C@]1([H])CN(C)CC2=C1C=C(Cl)C=C2Cl","InChI":"InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1","InChIKey":"DNHPDWGIXIMXSA-CXNSMIOJSA-N","Average Mass":1145.04,"Monoisotopic Mass":1142.30974}
{"CAS":"82205-00-3","Substance Name":"17beta-Estra-1,3,5(10)-triene-3,17-diol 17-octadecanoate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl octadecanoate","Molecular Formula":"C36H58O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C36H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-34-24-23-33-32-21-19-28-27-29(37)20-22-30(28)31(32)25-26-36(33,34)2/h20,22,27,31-34,37H,3-19,21,23-26H2,1-2H3/t31-,32-,33+,34+,36+/m1/s1","InChIKey":"KIADYVOYCQRXRE-IMTRJTTHSA-N","Average Mass":538.857,"Monoisotopic Mass":538.4386}
{"CAS":"14332-21-9","Substance Name":"Hypoiodous acid","IUPAC Name":"Hypoiodous acid","Molecular Formula":"HIO","SMILES":"OI","InChI":"InChI=1S/HIO/c1-2/h2H","InChIKey":"GEOVEUCEIQCBKH-UHFFFAOYSA-N","Average Mass":143.911,"Monoisotopic Mass":143.90721}
{"CAS":"241473-69-8","Substance Name":"Reslizumab"}
{"CAS":"12713-03-0","Substance Name":"Umber"}
{"CAS":"188696-80-2","Substance Name":"Becampanel","IUPAC Name":"({[(7-Nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}methyl)phosphonic acid","Molecular Formula":"C10H11N4O7P","SMILES":"OP(O)(=O)CNCC1=CC(=CC2=C1NC(=O)C(=O)N2)[N+]([O-])=O","InChI":"InChI=1S/C10H11N4O7P/c15-9-10(16)13-8-5(3-11-4-22(19,20)21)1-6(14(17)18)2-7(8)12-9/h1-2,11H,3-4H2,(H,12,15)(H,13,16)(H2,19,20,21)","InChIKey":"ABFMMCZFKUIJGQ-UHFFFAOYSA-N","Average Mass":330.193,"Monoisotopic Mass":330.03654}
{"CAS":"145196-50-5","Substance Name":"Tynorphin"}
{"CAS":"580-74-5","Substance Name":"Xantocillin","IUPAC Name":"4,4'-[(1Z,3Z)-2,3-Diisocyanobuta-1,3-diene-1,4-diyl]diphenol","Molecular Formula":"C18H12N2O2","SMILES":"OC1=CC=C(\\C=C(/[N+]#[C-])\\C(=C\\C2=CC=C(O)C=C2)\\[N+]#[C-])C=C1","InChI":"InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12-","InChIKey":"YBMVKDUTYAGKEW-WHYMJUELSA-N","Average Mass":288.306,"Monoisotopic Mass":288.08988}
{"CAS":"5005-72-1","Substance Name":"Leptacline [INN:DCF]","IUPAC Name":"1-(Cyclohexylmethyl)piperidine","Molecular Formula":"C12H23N","SMILES":"C(C1CCCCC1)N1CCCCC1","InChI":"InChI=1S/C12H23N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h12H,1-11H2","InChIKey":"SFSYFLJDJQTPNM-UHFFFAOYSA-N","Average Mass":181.323,"Monoisotopic Mass":181.18305}
{"CAS":"7783-46-2","Substance Name":"Lead fluoride (PbF2)","Molecular Formula":"F2Pb","SMILES":"[F-].[F-].[Pb++]","InChI":"InChI=1S/2FH.Pb/h2*1H;/q;;+2/p-2","InChIKey":"FPHIOHCCQGUGKU-UHFFFAOYSA-L","Average Mass":245.2,"Monoisotopic Mass":245.97346}
{"CAS":"734517-40-9","Substance Name":"4-(3-Chlorophenyl)-α-(diphenylmethyl)-1-piperazineethanol","IUPAC Name":"3-[4-(3-Chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol","Molecular Formula":"C25H27ClN2O","SMILES":"OC(CN1CCN(CC1)C1=CC(Cl)=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2","InChIKey":"QJHCTHPYUOXOGM-UHFFFAOYSA-N","Average Mass":406.95,"Monoisotopic Mass":406.18119}
{"CAS":"67485-29-4","Substance Name":"Hydramethylnon","IUPAC Name":"2-(2-{1,5-Bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazinyl)-5,5-dimethyl-1,4,5,6-tetrahydropyrimidine","Molecular Formula":"C25H24F6N4","SMILES":"CC1(C)CNC(NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC2=CC=C(C=C2)C(F)(F)F)=NC1","InChI":"InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)","InChIKey":"IQVNEKKDSLOHHK-UHFFFAOYSA-N","Average Mass":494.485,"Monoisotopic Mass":494.19052}
{"CAS":"23184-66-9","Substance Name":"Butachlor","IUPAC Name":"N-(Butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide","Molecular Formula":"C17H26ClNO2","SMILES":"CCCCOCN(C(=O)CCl)C1=C(CC)C=CC=C1CC","InChI":"InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3","InChIKey":"HKPHPIREJKHECO-UHFFFAOYSA-N","Average Mass":311.85,"Monoisotopic Mass":311.16521}
{"CAS":"1254-35-9","Substance Name":"Oxabolone cipioncate","IUPAC Name":"4-Hydroxy-3-oxoestr-4-en-17beta-yl 3-cyclopentylpropanoate","Molecular Formula":"C26H38O4","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1","InChI":"InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1","InChIKey":"KHKDIUPVDIEHAH-KXLSUQFWSA-N","Average Mass":414.586,"Monoisotopic Mass":414.27701}
{"CAS":"152166-40-0","Substance Name":"Yersiniabactin","Molecular Formula":"C21H27N3O4S3","SMILES":"[H][C@]1(CSC(N1)[C@@]1([H])CSC(=N1)C1=C(O)C=CC=C1)[C@@H](O)C(C)(C)C1=N[C@](C)(CS1)C(O)=O","InChI":"InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17?,21+/m0/s1","InChIKey":"JHYVWAMMAMCUIR-VQNLDRKJSA-N","Average Mass":481.64,"Monoisotopic Mass":481.11637}
{"CAS":"638-37-9","Substance Name":"Butanedial","IUPAC Name":"Butanedial","Molecular Formula":"C4H6O2","SMILES":"O=CCCC=O","InChI":"InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2","InChIKey":"PCSMJKASWLYICJ-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"2060530-16-5","Substance Name":"Butanamide, N-[1-[2-(2,4-dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercapto-","IUPAC Name":"N-{1-[(2,4-Dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide","Molecular Formula":"C17H22Cl2N2O3S","SMILES":"SCCCC(=O)NC1CCN(CC1)C(=O)COC1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)","InChIKey":"ZPXCEHMKUTXHRZ-UHFFFAOYSA-N","Average Mass":405.33,"Monoisotopic Mass":404.07282}
{"CAS":"80041-01-6","Substance Name":"(E)-Whiskeylactone","IUPAC Name":"(4S,5R)-5-Butyl-4-methyloxolan-2-one","Molecular Formula":"C9H16O2","SMILES":"CCCC[C@H]1OC(=O)C[C@@H]1C","InChI":"InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1","InChIKey":"WNVCMFHPRIBNCW-JGVFFNPUSA-N","Average Mass":156.225,"Monoisotopic Mass":156.11503}
{"CAS":"59112-80-0","Substance Name":"Proinsulin C-peptide","Molecular Formula":"C112H179N35O46","SMILES":"[H]OC(=O)CC[C@H](N([H])[H])C(=O)N([H])CC(=O)N([H])[C@@H](CCC(=O)O[H])C(=O)N([H])[C@@H](CC(=O)O[H])C(=O)N([H])CC(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])CC(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)N([H])CC(=O)N([H])[C@@H](CCC(=O)O[H])C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])CC(=O)N([H])CC(=O)N([H])CC(=O)N1CCC[C@H]1C(=O)N([H])CC(=O)N([H])[C@@H](C)C(=O)N([H])CC(=O)N([H])CC(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)N([H])CC(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](C)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CCC(=O)O[H])C(=O)N([H])CC(=O)N([H])CC(=O)N([H])CC(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)O[H]","InChI":"InChI=1S/C112H179N35O46/c1-51(2)32-66(144-104(184)63(21-29-92(170)171)137-85(161)46-127-99(179)59(16-23-72(114)148)134-87(163)49-131-111(191)95(55(9)10)146-106(186)62(18-25-74(116)150)135-86(162)47-129-103(183)70(36-94(174)175)145-105(185)64(22-30-93(172)173)136-84(160)45-124-98(178)58(113)15-27-90(166)167)102(182)126-41-80(156)119-38-77(153)122-50-89(165)147-31-13-14-71(147)110(190)130-44-81(157)132-56(11)96(176)123-39-78(154)121-43-83(159)140-68(34-53(5)6)108(188)141-60(17-24-73(115)149)100(180)128-48-88(164)139-67(33-52(3)4)107(187)133-57(12)97(177)143-69(35-54(7)8)109(189)142-61(20-28-91(168)169)101(181)125-40-79(155)118-37-76(152)120-42-82(158)138-65(112(192)193)19-26-75(117)151/h51-71,95H,13-50,113H2,1-12H3,(H2,114,148)(H2,115,149)(H2,116,150)(H2,117,151)(H,118,155)(H,119,156)(H,120,152)(H,121,154)(H,122,153)(H,123,176)(H,124,178)(H,125,181)(H,126,182)(H,127,179)(H,128,180)(H,129,183)(H,130,190)(H,131,191)(H,132,157)(H,133,187)(H,134,163)(H,135,162)(H,136,160)(H,137,161)(H,138,158)(H,139,164)(H,140,159)(H,141,188)(H,142,189)(H,143,177)(H,144,184)(H,145,185)(H,146,186)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,192,193)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,95-/m0/s1","InChIKey":"XTUNIGNWBZZIPT-NTMYLOQBSA-N","Average Mass":2751.863,"Monoisotopic Mass":2750.27434}
{"CAS":"103628-46-2","Substance Name":"Sumatriptan","IUPAC Name":"1-{3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide","Molecular Formula":"C14H21N3O2S","SMILES":"CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1","InChI":"InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3","InChIKey":"KQKPFRSPSRPDEB-UHFFFAOYSA-N","Average Mass":295.4,"Monoisotopic Mass":295.13545}
{"CAS":"63094-42-8","Substance Name":"Dihydro-2-methyl-4-(4-nitro-3-(trifluoromethyl)phenyl)-2H-1,2,4-oxadiazin-3(4H)-one","Molecular Formula":"C11H10F3N3O4","SMILES":"CN1OCCN(C1=O)C1=CC=C(C(=C1)C(F)(F)F)[N+]([O-])=O","InChI":"InChI=1S/C11H10F3N3O4/c1-15-10(18)16(4-5-21-15)7-2-3-9(17(19)20)8(6-7)11(12,13)14/h2-3,6H,4-5H2,1H3","InChIKey":"SQAORNVRAYTOMS-UHFFFAOYSA-N","Average Mass":305.213,"Monoisotopic Mass":305.06234}
{"CAS":"363-72-4","Substance Name":"Pentafluorobenzene","IUPAC Name":"1,2,3,4,5-Pentafluorobenzene","Molecular Formula":"C6HF5","SMILES":"FC1=CC(F)=C(F)C(F)=C1F","InChI":"InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H","InChIKey":"WACNXHCZHTVBJM-UHFFFAOYSA-N","Average Mass":168.066,"Monoisotopic Mass":167.99984}
{"CAS":"24545-81-1","Substance Name":"Umbellulone","IUPAC Name":"4-Methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-one","Molecular Formula":"C10H14O","SMILES":"CC(C)C12CC1C(C)=CC2=O","InChI":"InChI=1/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3","InChIKey":"LTTVJAQLCIHAFV-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"7783-42-8","Substance Name":"Thionyl fluoride","IUPAC Name":"Sulfurous difluoride","Molecular Formula":"F2OS","SMILES":"FS(F)=O","InChI":"InChI=1S/F2OS/c1-4(2)3","InChIKey":"LSJNBGSOIVSBBR-UHFFFAOYSA-N","Average Mass":86.06,"Monoisotopic Mass":85.96379}
{"CAS":"454-14-8","Substance Name":"Cuscohygrine","IUPAC Name":"1-[(2R)-1-Methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one","Molecular Formula":"C13H24N2O","SMILES":"CN1CCC[C@@H]1CC(=O)C[C@@H]1CCCN1C","InChI":"InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+","InChIKey":"ZEBIACKKLGVLFZ-TXEJJXNPSA-N","Average Mass":224.348,"Monoisotopic Mass":224.18886}
{"CAS":"39515-40-7","Substance Name":"Cyphenothrin","IUPAC Name":"Cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C24H25NO3","SMILES":"CC(C)=CC1C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C","InChI":"InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3","InChIKey":"FJDPATXIBIBRIM-UHFFFAOYSA-N","Average Mass":375.468,"Monoisotopic Mass":375.18344}
{"CAS":"12026-06-1","Substance Name":"Thallium hydroxide","IUPAC Name":"Thallium(1+) hydroxide","Molecular Formula":"HOTl","SMILES":"[OH-].[Tl+]","InChI":"InChI=1S/H2O.Tl/h1H2;/q;+1/p-1","InChIKey":"QGYXCSSUHCHXHB-UHFFFAOYSA-M","Average Mass":221.39,"Monoisotopic Mass":221.97717}
{"CAS":"12071-73-7","Substance Name":"Cyclopentadienyl nickel nitrosyl","Molecular Formula":"C5H5NNiO","SMILES":"O=N[Ni]1234C5C1C2C3C45","InChI":"InChI=1S/C5H5.NO.Ni/c1-2-4-5-3-1;1-2;/h1-5H;;/q;-1;+1","InChIKey":"FXVVQUOZYAFTFI-UHFFFAOYSA-N","Average Mass":153.794,"Monoisotopic Mass":152.97246}
{"CAS":"290-37-9","Substance Name":"Pyrazine","IUPAC Name":"Pyrazine","Molecular Formula":"C4H4N2","SMILES":"C1=CN=CC=N1","InChI":"InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H","InChIKey":"KYQCOXFCLRTKLS-UHFFFAOYSA-N","Average Mass":80.09,"Monoisotopic Mass":80.03745}
{"CAS":"289-56-5","Substance Name":"Boroxine","IUPAC Name":"1,3,5,2,4,6-Trioxatriborinane","Molecular Formula":"B3H3O3","SMILES":"[H]B1OB([H])OB([H])O1","InChI":"InChI=1S/B3H3O3/c1-4-2-6-3-5-1/h1-3H","InChIKey":"BRTALTYTFFNPAC-UHFFFAOYSA-N","Average Mass":83.45,"Monoisotopic Mass":84.03613}
{"CAS":"17640-15-2","Substance Name":"Carbonocyanidic acid, methyl ester","IUPAC Name":"Methyl carbonocyanidate","Molecular Formula":"C3H3NO2","SMILES":"COC(=O)C#N","InChI":"InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3","InChIKey":"OBWFJXLKRAFEDI-UHFFFAOYSA-N","Average Mass":85.062,"Monoisotopic Mass":85.01638}
{"CAS":"206440-72-4","Substance Name":"2-C-Methyl-D-erythritol 4-phosphate","IUPAC Name":"(2R,3S)-2,3,4-Trihydroxy-3-methylbutyl dihydrogen phosphate","Molecular Formula":"C5H13O7P","SMILES":"C[C@](O)(CO)[C@H](O)COP(O)(O)=O","InChI":"InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1","InChIKey":"XMWHRVNVKDKBRG-UHNVWZDZSA-N","Average Mass":216.126,"Monoisotopic Mass":216.03989}
{"CAS":"23940-36-5","Substance Name":"Pentasodium (T-4)-bis[4,5-di(hydroxy-kappaO)-1,3-benzenedisulfonato(4-)]-antimonate(5-)","Molecular Formula":"C12H4Na5O16S4Sb","SMILES":"[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC(=C2O[Sb-]3(OC2=C1)OC1=C(O3)C(=CC(=C1)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/2C6H6O8S2.5Na.Sb/c2*7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;;;;;/h2*1-2,7-8H,(H,9,10,11)(H,12,13,14);;;;;;/q;;5*+1;+3/p-8","InChIKey":"DZFMIYUMNRPCAB-UHFFFAOYSA-F","Average Mass":769.1,"Monoisotopic Mass":767.69088}
{"CAS":"98106-17-3","Substance Name":"Difloxacin","IUPAC Name":"6-Fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C21H19F2N3O3","SMILES":"CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1","InChI":"InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)","InChIKey":"NOCJXYPHIIZEHN-UHFFFAOYSA-N","Average Mass":399.398,"Monoisotopic Mass":399.13945}
{"CAS":"1563-66-2","Substance Name":"Carbofuran","IUPAC Name":"2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate","Molecular Formula":"C12H15NO3","SMILES":"CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2","InChI":"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)","InChIKey":"DUEPRVBVGDRKAG-UHFFFAOYSA-N","Average Mass":221.256,"Monoisotopic Mass":221.10519}
{"CAS":"14694-95-2","Substance Name":"Tris(triphenylphosphine)rhodium (I) chloride","Molecular Formula":"C54H45ClP3Rh","SMILES":"[Cl-].[Rh+].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/3C18H15P.ClH.Rh/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3*1-15H;1H;/q;;;;+1/p-1","InChIKey":"IXAYKDDZKIZSPV-UHFFFAOYSA-M","Average Mass":925.23,"Monoisotopic Mass":924.14777}
{"CAS":"137975-06-5","Substance Name":"Mozavaptan","IUPAC Name":"N-{4-[5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide","Molecular Formula":"C27H29N3O2","SMILES":"CN(C)C1CCCN(C(=O)C2=CC=C(NC(=O)C3=CC=CC=C3C)C=C2)C2=C1C=CC=C2","InChI":"InChI=1/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)","InChIKey":"WRNXUQJJCIZICJ-UHFFFAOYSA-N","Average Mass":427.548,"Monoisotopic Mass":427.22598}
{"CAS":"82064-83-3","Substance Name":"[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate","IUPAC Name":"(1S)-1-[(2R,2'R,5R)-5'-{(1R)-1-Hydroxy-13-[(5S)-5-methyl-2-oxo-2,5-dihydrofuran-3-yl]tridecyl}[2,2'-bioxolan]-5-yl]undecyl acetate","Molecular Formula":"C39H68O7","SMILES":"[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CCC(O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O)[C@H](CCCCCCCCCC)OC(C)=O","InChI":"InChI=1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34?,35-,36+,37+,38+/m0/s1","InChIKey":"JQOYPOSGHDJFLI-SZANTZNSSA-N","Average Mass":648.966,"Monoisotopic Mass":648.4965}
{"CAS":"180288-69-1","Substance Name":"Trastuzumab"}
{"CAS":"150829-29-1","Substance Name":"Fosdenopterin","IUPAC Name":"(4aR,5aR,11aR,12aS)-2,10,12,12-Tetrahydroxy-8-imino-4,4a,5a,6,7,8,11,11a,12,12a-decahydro-2H-2lambda~5~-[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-2-one","Molecular Formula":"C10H14N5O8P","SMILES":"[H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])NC3=C(NC(=N)N=C3O)N[C@]1([H])O2","InChI":"InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1","InChIKey":"CZAKJJUNKNPTTO-AJFJRRQVSA-N","Average Mass":363.223,"Monoisotopic Mass":363.058}
{"CAS":"509-84-2","Substance Name":"Metethoheptazine","IUPAC Name":"Ethyl 1,3-dimethyl-4-phenylazepane-4-carboxylate","Molecular Formula":"C17H25NO2","SMILES":"CCOC(=O)C1(CCCN(C)CC1C)C1=CC=CC=C1","InChI":"InChI=1/C17H25NO2/c1-4-20-16(19)17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3","InChIKey":"BOSULDNQDJLKKL-UHFFFAOYSA-N","Average Mass":275.392,"Monoisotopic Mass":275.18853}
{"CAS":"3030-47-5","Substance Name":"1,1,4,7,7-Pentamethyldiethylenetriamine","IUPAC Name":"N~1~-[2-(Dimethylamino)ethyl]-N~1~,N~2~,N~2~-trimethylethane-1,2-diamine","Molecular Formula":"C9H23N3","SMILES":"CN(C)CCN(C)CCN(C)C","InChI":"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3","InChIKey":"UKODFQOELJFMII-UHFFFAOYSA-N","Average Mass":173.304,"Monoisotopic Mass":173.1892}
{"CAS":"91-12-3","Substance Name":"fulvalene","IUPAC Name":"1,1'-Bi(cyclopenta-2,4-dien-1-ylidene)ato(4-)","Molecular Formula":"C10H8","SMILES":"C1=CC(C=C1)=C1C=CC=C1","InChI":"InChI=1S/C10H8/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H","InChIKey":"XEOSBIMHSUFHQH-UHFFFAOYSA-N","Average Mass":128.174,"Monoisotopic Mass":128.0626}
{"CAS":"1428935-60-7","Substance Name":"Durvalumab"}
{"CAS":"153504-81-5","Substance Name":"Licostinel","IUPAC Name":"6,7-Dichloro-5-nitro-1,4-dihydroquinoxaline-2,3-dione","Molecular Formula":"C8H3Cl2N3O4","SMILES":"[O-][N+](=O)C1=C2NC(=O)C(=O)NC2=CC(Cl)=C1Cl","InChI":"InChI=1S/C8H3Cl2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)","InChIKey":"CHFSOFHQIZKQCR-UHFFFAOYSA-N","Average Mass":276.03,"Monoisotopic Mass":274.95006}
{"CAS":"528859-61-2","Substance Name":"E-6837","IUPAC Name":"5-Chloro-N-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}naphthalene-2-sulfonamide","Molecular Formula":"C22H22ClN3O2S","SMILES":"CN(C)CCC1=CNC2=CC=C(NS(=O)(=O)C3=CC=C4C(Cl)=CC=CC4=C3)C=C12","InChI":"InChI=1S/C22H22ClN3O2S/c1-26(2)11-10-16-14-24-22-9-6-17(13-20(16)22)25-29(27,28)18-7-8-19-15(12-18)4-3-5-21(19)23/h3-9,12-14,24-25H,10-11H2,1-2H3","InChIKey":"OOIQBABUMXSCPC-UHFFFAOYSA-N","Average Mass":427.95,"Monoisotopic Mass":427.11213}
{"CAS":"64365-11-3","Substance Name":"Activated charcoal"}
{"CAS":"NOCAS_861374","Substance Name":"(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-{4-[2-hydroxy-3-({2-[(morpholine-4-carbonyl)amino]ethyl}amino)propoxy]phenyl}propanoate","IUPAC Name":"(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-{4-[2-hydroxy-3-({2-[(morpholine-4-carbonyl)amino]ethyl}amino)propoxy]phenyl}propanoate","Molecular Formula":"C25H39N3O8","SMILES":"CC1(C)OCC(COC(=O)CCC2=CC=C(OCC(O)CNCCNC(=O)N3CCOCC3)C=C2)O1","InChI":"InChI=1/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)","InChIKey":"WMDSZGFJQKSLLH-UHFFFAOYSA-N","Average Mass":509.6,"Monoisotopic Mass":509.27371}
{"CAS":"12600-42-9","Substance Name":"Tellurium iodide","Molecular Formula":"ITe","SMILES":"[Te+][I-]","InChI":"InChI=1S/ITe/c1-2","InChIKey":"PNRYLQGKCSQOGH-UHFFFAOYSA-N","Average Mass":254.5,"Monoisotopic Mass":256.81069}
{"CAS":"598-63-0","Substance Name":"Carbonic acid, lead(2+) salt (1:1)","Molecular Formula":"CO3Pb","SMILES":"[Pb++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Pb/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"MFEVGQHCNVXMER-UHFFFAOYSA-L","Average Mass":267.2,"Monoisotopic Mass":267.9614}
{"CAS":"89459-25-6","Substance Name":"N-(2'-(Dimethylamino)ethyl)acridine-4-carboxamide","IUPAC Name":"N-[2-(Dimethylamino)ethyl]acridine-4-carboxamide","Molecular Formula":"C18H19N3O","SMILES":"CN(C)CCNC(=O)C1=CC=CC2=CC3=CC=CC=C3N=C12","InChI":"InChI=1S/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)","InChIKey":"XBGNERSKEKDZDS-UHFFFAOYSA-N","Average Mass":293.37,"Monoisotopic Mass":293.15281}
{"CAS":"117-51-1","Substance Name":"3-Hexyl-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-ol","IUPAC Name":"3-Hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C22H32O2","SMILES":"CCCCCCC1=CC2=C(C(O)=C1)C1=C(CCC(C)C1)C(C)(C)O2","InChI":"InChI=1/C22H32O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h13-15,23H,5-12H2,1-4H3","InChIKey":"OORFXDSWECAQLI-UHFFFAOYSA-N","Average Mass":328.496,"Monoisotopic Mass":328.24023}
{"CAS":"6569-83-1","Substance Name":"Oxanorbornadiene","IUPAC Name":"7-Oxabicyclo[2.2.1]hepta-2,5-diene","Molecular Formula":"C6H6O","SMILES":"O1C2C=CC1C=C2","InChI":"InChI=1S/C6H6O/c1-2-6-4-3-5(1)7-6/h1-6H","InChIKey":"YKCNBNDWSATCJL-UHFFFAOYSA-N","Average Mass":94.113,"Monoisotopic Mass":94.04187}
{"CAS":"3575-80-2","Substance Name":"Methylperone","IUPAC Name":"1-(4-Fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one","Molecular Formula":"C16H22FNO","SMILES":"CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1","InChI":"InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3","InChIKey":"DKMFBWQBDIGMHM-UHFFFAOYSA-N","Average Mass":263.356,"Monoisotopic Mass":263.16854}
{"CAS":"2961-80-0","Substance Name":"2-Cyclopropen-1-one","IUPAC Name":"Cycloprop-2-en-1-one","Molecular Formula":"C3H2O","SMILES":"O=C1C=C1","InChI":"InChI=1S/C3H2O/c4-3-1-2-3/h1-2H","InChIKey":"GGRQLKPIJPFWEZ-UHFFFAOYSA-N","Average Mass":54.048,"Monoisotopic Mass":54.01056}
{"CAS":"499-26-3","Substance Name":"Glucotropaeolin","IUPAC Name":"1-S-[(1E)-2-Phenyl-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose","Molecular Formula":"C14H19NO9S2","SMILES":"OC[C@H]1O[C@@H](S\\C(CC2=CC=CC=C2)=N\\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1","InChIKey":"QQGLQYQXUKHWPX-BXLHIMNRSA-N","Average Mass":409.42,"Monoisotopic Mass":409.05012}
{"CAS":"1028307-48-3","Substance Name":"3-(2-{[(2-Methoxyphenyl)methyl]amino}ethyl)quinazoline-2,4(1H,3H)-dione","IUPAC Name":"3-(2-{[(2-Methoxyphenyl)methyl]amino}ethyl)quinazoline-2,4(1H,3H)-dione","Molecular Formula":"C18H19N3O3","SMILES":"COC1=CC=CC=C1CNCCN1C(=O)NC2=CC=CC=C2C1=O","InChI":"InChI=1S/C18H19N3O3/c1-24-16-9-5-2-6-13(16)12-19-10-11-21-17(22)14-7-3-4-8-15(14)20-18(21)23/h2-9,19H,10-12H2,1H3,(H,20,23)","InChIKey":"NUAJBITWGGTZCM-UHFFFAOYSA-N","Average Mass":325.368,"Monoisotopic Mass":325.14264}
{"CAS":"NOCAS_1027466","Substance Name":"(6aR,10aR)-3-(6-Bromo-2-methyl-2-hexanyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol","Molecular Formula":"C23H33BrO2","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCBr","InChI":"InChI=1S/C23H33BrO2/c1-15-8-9-18-17(12-15)21-19(25)13-16(14-20(21)26-23(18,4)5)22(2,3)10-6-7-11-24/h8,13-14,17-18,25H,6-7,9-12H2,1-5H3/t17-,18-/m1/s1","InChIKey":"RJPGJHLVEUSRRA-QZTJIDSGSA-N","Average Mass":421.419,"Monoisotopic Mass":420.16639}
{"CAS":"811-97-2","Substance Name":"1,1,1,2-Tetrafluoroethane","IUPAC Name":"1,1,1,2-Tetrafluoroethane","Molecular Formula":"C2H2F4","SMILES":"FCC(F)(F)F","InChI":"InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2","InChIKey":"LVGUZGTVOIAKKC-UHFFFAOYSA-N","Average Mass":102.032,"Monoisotopic Mass":102.00926}
{"CAS":"77-10-1","Substance Name":"Phencyclidine","IUPAC Name":"1-(1-Phenylcyclohexyl)piperidine","Molecular Formula":"C17H25N","SMILES":"C1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2","InChIKey":"JTJMJGYZQZDUJJ-UHFFFAOYSA-N","Average Mass":243.394,"Monoisotopic Mass":243.1987}
{"CAS":"554-12-1","Substance Name":"Methyl propanoate","IUPAC Name":"Methyl propanoate","Molecular Formula":"C4H8O2","SMILES":"CCC(=O)OC","InChI":"InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3","InChIKey":"RJUFJBKOKNCXHH-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"129618-40-2","Substance Name":"Nevirapine","IUPAC Name":"11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one","Molecular Formula":"C15H14N4O","SMILES":"CC1=CC=NC2=C1NC(=O)C1=CC=CN=C1N2C1CC1","InChI":"InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)","InChIKey":"NQDJXKOVJZTUJA-UHFFFAOYSA-N","Average Mass":266.304,"Monoisotopic Mass":266.11676}
{"CAS":"1478-61-1","Substance Name":"Bisphenol AF","IUPAC Name":"4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)diphenol","Molecular Formula":"C15H10F6O2","SMILES":"OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H","InChIKey":"ZFVMWEVVKGLCIJ-UHFFFAOYSA-N","Average Mass":336.233,"Monoisotopic Mass":336.0585}
{"CAS":"207740-40-7","Substance Name":"N-[2-(4-Butan-2-ylsulfanyl-2,5-dimethoxyphenyl)ethyl]hydroxylamine","IUPAC Name":"2-{4-[(Butan-2-yl)sulfanyl]-2,5-dimethoxyphenyl}-N-hydroxyethan-1-amine","Molecular Formula":"C14H23NO3S","SMILES":"CCC(C)SC1=C(OC)C=C(CCNO)C(OC)=C1","InChI":"InChI=1/C14H23NO3S/c1-5-10(2)19-14-9-12(17-3)11(6-7-15-16)8-13(14)18-4/h8-10,15-16H,5-7H2,1-4H3","InChIKey":"BUKIXGXYEUJJHQ-UHFFFAOYSA-N","Average Mass":285.4,"Monoisotopic Mass":285.13986}
{"CAS":"3031-74-1","Substance Name":"Ethyl hydroperoxide","IUPAC Name":"Ethaneperoxol","Molecular Formula":"C2H6O2","SMILES":"CCOO","InChI":"InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3","InChIKey":"ILHIHKRJJMKBEE-UHFFFAOYSA-N","Average Mass":62.068,"Monoisotopic Mass":62.03678}
{"CAS":"983-85-7","Substance Name":"Penamecillin","IUPAC Name":"(Acetyloxy)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate","Molecular Formula":"C19H22N2O6S","SMILES":"CC(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)CC1=CC=CC=C1)C2=O","InChI":"InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1","InChIKey":"NLOOMWLTUVBWAW-HLLBOEOZSA-N","Average Mass":406.45,"Monoisotopic Mass":406.11986}
{"CAS":"33996-58-6","Substance Name":"Etiracetam","IUPAC Name":"2-(2-Oxopyrrolidin-1-yl)butanamide","Molecular Formula":"C8H14N2O2","SMILES":"CCC(N1CCCC1=O)C(N)=O","InChI":"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)","InChIKey":"HPHUVLMMVZITSG-UHFFFAOYSA-N","Average Mass":170.212,"Monoisotopic Mass":170.10553}
{"CAS":"23513-14-6","Substance Name":"(6)-Gingerol","IUPAC Name":"(5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one","Molecular Formula":"C17H26O4","SMILES":"CCCCC[C@H](O)CC(=O)CCC1=CC=C(O)C(OC)=C1","InChI":"InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1","InChIKey":"NLDDIKRKFXEWBK-AWEZNQCLSA-N","Average Mass":294.391,"Monoisotopic Mass":294.18311}
{"CAS":"390-64-7","Substance Name":"Prenylamine","IUPAC Name":"3,3-Diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine","Molecular Formula":"C24H27N","SMILES":"CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3","InChIKey":"IFFPICMESYHZPQ-UHFFFAOYSA-N","Average Mass":329.487,"Monoisotopic Mass":329.21435}
{"CAS":"18524-67-9","Substance Name":"Mycobacillin","Molecular Formula":"C65H85N13O30","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CC[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(O)=O)NC(=O)CC[C@@H](NC1=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C65H85N13O30/c1-28(2)19-36-55(96)69-34(64(105)106)15-17-47(83)68-39(22-48(84)85)54(95)66-29(3)53(94)76-43(26-52(92)93)63(104)78-18-4-5-45(78)62(103)75-42(25-51(90)91)58(99)70-35(65(107)108)14-16-46(82)67-37(20-30-6-10-32(80)11-7-30)56(97)73-40(23-49(86)87)60(101)72-38(21-31-8-12-33(81)13-9-31)57(98)77-44(27-79)61(102)74-41(24-50(88)89)59(100)71-36/h6-13,28-29,34-45,79-81H,4-5,14-27H2,1-3H3,(H,66,95)(H,67,82)(H,68,83)(H,69,96)(H,70,99)(H,71,100)(H,72,101)(H,73,97)(H,74,102)(H,75,103)(H,76,94)(H,77,98)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,105,106)(H,107,108)/t29-,34+,35+,36-,37-,38-,39+,40-,41+,42+,43+,44-,45-/m0/s1","InChIKey":"MGMBOQJARKXIAL-LCLLRQAKSA-N","Average Mass":1528.456,"Monoisotopic Mass":1527.55253}
{"CAS":"12416-83-0","Substance Name":"Idrialite"}
{"CAS":"69975-86-6","Substance Name":"Doxofylline","IUPAC Name":"7-[(1,3-Dioxolan-2-yl)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C11H14N4O4","SMILES":"CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3","InChIKey":"HWXIGFIVGWUZAO-UHFFFAOYSA-N","Average Mass":266.257,"Monoisotopic Mass":266.1015}
{"CAS":"6917-35-7","Substance Name":"Inositol","IUPAC Name":"Cyclohexane-1,2,3,4,5,6-hexol","Molecular Formula":"C6H12O6","SMILES":"OC1C(O)C(O)C(O)C(O)C1O","InChI":"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H","InChIKey":"CDAISMWEOUEBRE-UHFFFAOYSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"62336-24-7","Substance Name":"(2-Bromophenyl)diphenylphosphine","IUPAC Name":"(2-Bromophenyl)(diphenyl)phosphane","Molecular Formula":"C18H14BrP","SMILES":"BrC1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H14BrP/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H","InChIKey":"XIONUQPOXCUMMB-UHFFFAOYSA-N","Average Mass":341.188,"Monoisotopic Mass":340.00165}
{"CAS":"2999-74-8","Substance Name":"Magnesium, dimethyl-","IUPAC Name":"Dimethylmagnesium","Molecular Formula":"C2H6Mg","SMILES":"C[Mg]C","InChI":"InChI=1S/2CH3.Mg/h2*1H3;","InChIKey":"KZLUHGRPVSRSHI-UHFFFAOYSA-N","Average Mass":54.375,"Monoisotopic Mass":54.03199}
{"CAS":"5746-04-3","Substance Name":"N(6)-Carboxymethyllysine","IUPAC Name":"N~6~-(Carboxymethyl)-L-lysine","Molecular Formula":"C8H16N2O4","SMILES":"N[C@@H](CCCCNCC(O)=O)C(O)=O","InChI":"InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1","InChIKey":"NUXSIDPKKIEIMI-LURJTMIESA-N","Average Mass":204.226,"Monoisotopic Mass":204.11101}
{"CAS":"467-86-7","Substance Name":"Dioxaphetyl butyrate","IUPAC Name":"Ethyl 4-(morpholin-4-yl)-2,2-diphenylbutanoate","Molecular Formula":"C22H27NO3","SMILES":"CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3","InChIKey":"LQGIXNQCOXNCRP-UHFFFAOYSA-N","Average Mass":353.462,"Monoisotopic Mass":353.19909}
{"CAS":"1868-53-7","Substance Name":"Dibromofluoromethane","IUPAC Name":"Dibromo(fluoro)methane","Molecular Formula":"CHBr2F","SMILES":"FC(Br)Br","InChI":"InChI=1S/CHBr2F/c2-1(3)4/h1H","InChIKey":"LTUTVFXOEGMHMP-UHFFFAOYSA-N","Average Mass":191.825,"Monoisotopic Mass":189.8429}
{"CAS":"89315-13-9","Substance Name":"Methylvanillylecgonine","Molecular Formula":"C18H23NO6","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=C(OC)C(O)=C1)N2C","InChI":"InChI=1S/C18H23NO6/c1-19-11-5-6-12(19)16(18(22)24-3)15(9-11)25-17(21)10-4-7-14(23-2)13(20)8-10/h4,7-8,11-12,15-16,20H,5-6,9H2,1-3H3/t11-,12+,15-,16+/m0/s1","InChIKey":"NIFHPNRZIDKAGD-SHUKQUCYSA-N","Average Mass":349.383,"Monoisotopic Mass":349.15254}
{"CAS":"103-82-2","Substance Name":"Phenylacetic acid","IUPAC Name":"Phenylacetic acid","Molecular Formula":"C8H8O2","SMILES":"OC(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","InChIKey":"WLJVXDMOQOGPHL-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"260980-89-0","Substance Name":"Topilutamide","IUPAC Name":"2-Hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,2,2-trifluoroacetamido)propanamide","Molecular Formula":"C13H11F6N3O5","SMILES":"CC(O)(CNC(=O)C(F)(F)F)C(=O)NC1=CC=C(C(=C1)C(F)(F)F)[N+]([O-])=O","InChI":"InChI=1/C13H11F6N3O5/c1-11(25,5-20-10(24)13(17,18)19)9(23)21-6-2-3-8(22(26)27)7(4-6)12(14,15)16/h2-4,25H,5H2,1H3,(H,20,24)(H,21,23)","InChIKey":"YCNCRLKXSLARFT-UHFFFAOYSA-N","Average Mass":403.237,"Monoisotopic Mass":403.06029}
{"CAS":"1492-08-6","Substance Name":"Mevalonic acid 5-diphosphate","IUPAC Name":"3-Hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid","Molecular Formula":"C6H14O10P2","SMILES":"CC(O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O","InChI":"InChI=1/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)","InChIKey":"SIGQQUBJQXSAMW-UHFFFAOYSA-N","Average Mass":308.116,"Monoisotopic Mass":308.00622}
{"CAS":"31431-43-3","Substance Name":"Cyclobendazole","IUPAC Name":"Methyl [5-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate","Molecular Formula":"C13H13N3O3","SMILES":"COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1CC1","InChI":"InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)","InChIKey":"OXLKOMYHDYVIDM-UHFFFAOYSA-N","Average Mass":259.265,"Monoisotopic Mass":259.09569}
{"CAS":"133-49-3","Substance Name":"Pentachlorobenzenethiol","IUPAC Name":"2,3,4,5,6-Pentachlorobenzene-1-thiol","Molecular Formula":"C6HCl5S","SMILES":"SC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl","InChI":"InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","InChIKey":"LLMLGZUZTFMXSA-UHFFFAOYSA-N","Average Mass":282.38,"Monoisotopic Mass":279.82416}
{"CAS":"189954-96-9","Substance Name":"3-(Cyclopropylmethoxy)-4-[4-(methanesulfonyl)phenyl]-5,5-dimethylfuran-2(5H)-one","IUPAC Name":"3-(Cyclopropylmethoxy)-4-[4-(methanesulfonyl)phenyl]-5,5-dimethylfuran-2(5H)-one","Molecular Formula":"C17H20O5S","SMILES":"CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O","InChI":"InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3","InChIKey":"FULAPETWGIGNMT-UHFFFAOYSA-N","Average Mass":336.4,"Monoisotopic Mass":336.10314}
{"CAS":"313-67-7","Substance Name":"Aristolochic acid","IUPAC Name":"8-Methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid","Molecular Formula":"C17H11NO7","SMILES":"COC1=C2C=C(C3=C(C=C4OCOC4=C3C2=CC=C1)C(O)=O)[N+]([O-])=O","InChI":"InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)","InChIKey":"BBFQZRXNYIEMAW-UHFFFAOYSA-N","Average Mass":341.275,"Monoisotopic Mass":341.05355}
{"CAS":"74915-64-3","Substance Name":"11,17-dihydroxy-6-methyl-17-(1-propynyl)androsta-1,4,6-triene-3-one","Molecular Formula":"C23H28O3","SMILES":"[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C23H28O3/c1-5-8-23(26)10-7-17-16-11-14(2)18-12-15(24)6-9-21(18,3)20(16)19(25)13-22(17,23)4/h6,9,11-12,16-17,19-20,25-26H,7,10,13H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-/m0/s1","InChIKey":"UFZKDKHLKHEFGA-ZFTCBNFESA-N","Average Mass":352.474,"Monoisotopic Mass":352.20385}
{"CAS":"1303-00-0","Substance Name":"Gallium arsenide","IUPAC Name":"Gallanylidynearsane","Molecular Formula":"AsGa","SMILES":"[Ga]#[As]","InChI":"InChI=1S/As.Ga","InChIKey":"JBRZTFJDHDCESZ-UHFFFAOYSA-N","Average Mass":144.645,"Monoisotopic Mass":143.84717}
{"CAS":"75-00-3","Substance Name":"Chloroethane","IUPAC Name":"Chloroethane","Molecular Formula":"C2H5Cl","SMILES":"CCCl","InChI":"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3","InChIKey":"HRYZWHHZPQKTII-UHFFFAOYSA-N","Average Mass":64.51,"Monoisotopic Mass":64.00798}
{"CAS":"13870-13-8","Substance Name":"Hafnium orthosilicate","Molecular Formula":"HfO4Si","SMILES":"[Hf+4].[O-][Si]([O-])([O-])[O-]","InChI":"InChI=1S/Hf.O4Si/c;1-5(2,3)4/q+4;-4","InChIKey":"VCFZGYGRRNTEGX-UHFFFAOYSA-N","Average Mass":270.57,"Monoisotopic Mass":271.90315}
{"CAS":"4439-67-2","Substance Name":"Amikhelline","IUPAC Name":"9-[2-(Diethylamino)ethoxy]-4-hydroxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one","Molecular Formula":"C18H21NO5","SMILES":"CCN(CC)CCOC1=C2OC=CC2=C(O)C2=C1OC(C)=CC2=O","InChI":"InChI=1S/C18H21NO5/c1-4-19(5-2)7-9-23-18-16-12(6-8-22-16)15(21)14-13(20)10-11(3)24-17(14)18/h6,8,10,21H,4-5,7,9H2,1-3H3","InChIKey":"QZBPFSZZMYTRIA-UHFFFAOYSA-N","Average Mass":331.368,"Monoisotopic Mass":331.14197}
{"CAS":"258-31-1","Substance Name":"Hexacene","IUPAC Name":"Hexacene","Molecular Formula":"C26H16","SMILES":"C1=CC2=CC3=CC4=CC5=CC6=CC=CC=C6C=C5C=C4C=C3C=C2C=C1","InChI":"InChI=1S/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H","InChIKey":"QSQIGGCOCHABAP-UHFFFAOYSA-N","Average Mass":328.414,"Monoisotopic Mass":328.1252}
{"CAS":"54934-75-7","Substance Name":"beta-Oxymorphol","IUPAC Name":"17-Methyl-5alpha-4,5-epoxymorphinan-3,6beta,14-triol","Molecular Formula":"C17H21NO4","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CC[C@H]4O)=C35","InChI":"InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12-,15+,16+,17-/m1/s1","InChIKey":"AABLHGPVOULICI-LQPBRMSDSA-N","Average Mass":303.358,"Monoisotopic Mass":303.14706}
{"CAS":"506-93-4","Substance Name":"Guanidine nitrate","IUPAC Name":"Nitric acid--guanidine (1/1)","Molecular Formula":"CH6N4O3","SMILES":"NC(N)=N.O[N+]([O-])=O","InChI":"InChI=1S/CH5N3.HNO3/c2*2-1(3)4/h(H5,2,3,4);(H,2,3,4)","InChIKey":"CNUNWZZSUJPAHX-UHFFFAOYSA-N","Average Mass":122.084,"Monoisotopic Mass":122.04399}
{"CAS":"915430-78-3","Substance Name":"Volanesorsen"}
{"CAS":"127254-12-0","Substance Name":"Sitafloxacin","IUPAC Name":"7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C19H18ClF2N3O3","SMILES":"N[C@@H]1CN(CC11CC1)C1=C(Cl)C2=C(C=C1F)C(=O)C(=CN2C1C[C@@H]1F)C(O)=O","InChI":"InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12?,13+/m0/s1","InChIKey":"PNUZDKCDAWUEGK-RDWQBYKPSA-N","Average Mass":409.82,"Monoisotopic Mass":409.10048}
{"CAS":"3778-29-8","Substance Name":"6-Hydroxykynurenic acid","IUPAC Name":"6-Hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid","Molecular Formula":"C10H7NO4","SMILES":"OC(=O)C1=CC(=O)C2=C(N1)C=CC(O)=C2","InChI":"InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)","InChIKey":"CQUUHDQRJWXDPY-UHFFFAOYSA-N","Average Mass":205.169,"Monoisotopic Mass":205.03751}
{"CAS":"498-36-2","Substance Name":"Pentanoic acid, 2-hydroxy-4-methyl-","IUPAC Name":"2-Hydroxy-4-methylpentanoic acid","Molecular Formula":"C6H12O3","SMILES":"CC(C)CC(O)C(O)=O","InChI":"InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)","InChIKey":"LVRFTAZAXQPQHI-UHFFFAOYSA-N","Average Mass":132.159,"Monoisotopic Mass":132.07864}
{"CAS":"1314-06-3","Substance Name":"Nickel oxide (Ni2O3)","IUPAC Name":"Nickel(3+) oxide (2/3)","Molecular Formula":"Ni2O3","SMILES":"[O--].[O--].[O--].[Ni+3].[Ni+3]","InChI":"InChI=1S/2Ni.3O/q2*+3;3*-2","InChIKey":"GNMQOUGYKPVJRR-UHFFFAOYSA-N","Average Mass":165.384,"Monoisotopic Mass":163.85543}
{"CAS":"102-52-3","Substance Name":"Propane, 1,1,3,3-tetramethoxy-","IUPAC Name":"1,1,3,3-Tetramethoxypropane","Molecular Formula":"C7H16O4","SMILES":"COC(CC(OC)OC)OC","InChI":"InChI=1S/C7H16O4/c1-8-6(9-2)5-7(10-3)11-4/h6-7H,5H2,1-4H3","InChIKey":"XHTYQFMRBQUCPX-UHFFFAOYSA-N","Average Mass":164.201,"Monoisotopic Mass":164.10486}
{"CAS":"14024-50-1","Substance Name":"Chromium bis(acetylacetonate)","IUPAC Name":"Bis(pentane-2,4-dionato-kappa~2~O~2~,O~4~)chromium","Molecular Formula":"C10H14CrO4","SMILES":"[Cr++].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/2C5H7O2.Cr/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2","InChIKey":"JCHSWVKCCGSOCY-UHFFFAOYSA-N","Average Mass":250.214,"Monoisotopic Mass":250.02972}
{"CAS":"38748-32-2","Substance Name":"Triptolide","IUPAC Name":"(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-Hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one","Molecular Formula":"C20H24O6","SMILES":"CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O","InChI":"InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1","InChIKey":"DFBIRQPKNDILPW-CIVMWXNOSA-N","Average Mass":360.406,"Monoisotopic Mass":360.15729}
{"CAS":"14018-82-7","Substance Name":"Zinc dihydride","IUPAC Name":"Zinc dihydride","Molecular Formula":"H2Zn","SMILES":"[H-].[H-].[Zn++]","InChI":"InChI=1S/Zn.2H/q+2;2*-1","InChIKey":"BSDVKYDHDPXIIG-UHFFFAOYSA-N","Average Mass":67.4,"Monoisotopic Mass":65.94479}
{"CAS":"584-79-2","Substance Name":"Allethrin","IUPAC Name":"2-Methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C19H26O3","SMILES":"CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C","InChI":"InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3","InChIKey":"ZCVAOQKBXKSDMS-UHFFFAOYSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"90-05-1","Substance Name":"2-Methoxyphenol","IUPAC Name":"2-Methoxyphenol","Molecular Formula":"C7H8O2","SMILES":"COC1=C(O)C=CC=C1","InChI":"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","InChIKey":"LHGVFZTZFXWLCP-UHFFFAOYSA-N","Average Mass":124.139,"Monoisotopic Mass":124.05243}
{"CAS":"NOCAS_870121","Substance Name":"3-[(3-Carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid","IUPAC Name":"3-[(3-Carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid","Molecular Formula":"C36H56O6","SMILES":"CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(O)=O)C(C)(C)C5CCC34C)C12)C(O)=O","InChI":"InChI=1/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)","InChIKey":"YJEJKUQEXFSVCJ-UHFFFAOYSA-N","Average Mass":584.838,"Monoisotopic Mass":584.40769}
{"CAS":"27208-80-6","Substance Name":"3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl-beta-D-glucopyranoside","Molecular Formula":"C20H22O8","SMILES":"OC[C@H]1O[C@@H](OC2=CC(O)=CC(\\C=C\\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/s2","InChIKey":"HSTZMXCBWJGKHG-WMHONMIKNA-N","Average Mass":390.388,"Monoisotopic Mass":390.13147}
{"CAS":"22914-58-5","Substance Name":"Molybdenum zinc oxide (Mo2Zn3O9)","IUPAC Name":"Molybdenum(6+) zinc oxide (2/3/9)","Molecular Formula":"Mo2O9Zn3","SMILES":"[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Zn++].[Zn++].[Zn++].[Mo+6].[Mo+6]","InChI":"InChI=1S/2Mo.9O.3Zn/q2*+6;9*-2;3*+2","InChIKey":"YVBKGSKWPULWAN-UHFFFAOYSA-N","Average Mass":532.03,"Monoisotopic Mass":531.55247}
{"CAS":"113-24-6","Substance Name":"Sodium pyruvate","IUPAC Name":"Sodium 2-oxopropanoate","Molecular Formula":"C3H3NaO3","SMILES":"[Na+].CC(=O)C([O-])=O","InChI":"InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1","InChIKey":"DAEPDZWVDSPTHF-UHFFFAOYSA-M","Average Mass":110.044,"Monoisotopic Mass":109.99799}
{"CAS":"4378-61-4","Substance Name":"C.I. Vat Orange 3","IUPAC Name":"4,10-Dibromonaphtho[7,8,1,2,3-nopqr]tetraphene-6,12-dione","Molecular Formula":"C22H8Br2O2","SMILES":"BrC1=C2C=CC=C3C(=O)C4=CC(Br)=C5C=CC=C6C(=O)C(=C1)C(=C23)C4=C56","InChI":"InChI=1S/C22H8Br2O2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(25)13-8-16(24)10-4-2-6-12(22(14)26)18(10)20(13)19/h1-8H","InChIKey":"HTENFZMEHKCNMD-UHFFFAOYSA-N","Average Mass":464.112,"Monoisotopic Mass":461.8891}
{"CAS":"490-55-1","Substance Name":"Amiphenazole","IUPAC Name":"5-Phenyl-1,3-thiazole-2,4-diamine","Molecular Formula":"C9H9N3S","SMILES":"NC1=NC(N)=C(S1)C1=CC=CC=C1","InChI":"InChI=1S/C9H9N3S/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6/h1-5H,10H2,(H2,11,12)","InChIKey":"UPOYFZYFGWBUKL-UHFFFAOYSA-N","Average Mass":191.25,"Monoisotopic Mass":191.05172}
{"CAS":"62867-47-4","Substance Name":"Fumigaclavine C","IUPAC Name":"(10xi)-6,8beta-Dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-9beta-yl acetate","Molecular Formula":"C23H30N2O2","SMILES":"[H][C@]1(C)CN(C)[C@]2([H])CC3=C(NC4=CC=CC(=C34)C2([H])[C@@]1([H])OC(C)=O)C(C)(C)C=C","InChI":"InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20?,21-/m0/s1","InChIKey":"OSICWVVWEXKSBD-HXLPLIFYSA-N","Average Mass":366.505,"Monoisotopic Mass":366.23073}
{"CAS":"4547-24-4","Substance Name":"Corosolic acid","IUPAC Name":"2alpha,3beta-Dihydroxyurs-12-en-28-oic acid","Molecular Formula":"C30H48O4","SMILES":"[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O","InChI":"InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1","InChIKey":"HFGSQOYIOKBQOW-ZSDYHTTISA-N","Average Mass":472.71,"Monoisotopic Mass":472.35526}
{"CAS":"149017-66-3","Substance Name":"Pyridoxal phosphate-6-azophenyl-2',4'-disulfonic acid","IUPAC Name":"4-[(E)-{4-Formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzene-1,3-disulfonic acid","Molecular Formula":"C14H14N3O12PS2","SMILES":"[H]C(=O)C1=C(COP(O)(O)=O)C(\\N=N\\C2=C(C=C(C=C2)S(O)(=O)=O)S(O)(=O)=O)=NC(C)=C1O","InChI":"InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+","InChIKey":"PNFZSRRRZNXSMF-WUKNDPDISA-N","Average Mass":511.37,"Monoisotopic Mass":510.97565}
{"CAS":"130477-52-0","Substance Name":"(13aS)-11,12,13,13a-Tetrahydro-7-methoxy-9-oxo-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid ethyl ester","IUPAC Name":"Ethyl (13aS)-7-methoxy-9-oxo-11,12,13,13a-tetrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylate","Molecular Formula":"C18H19N3O4","SMILES":"[H][C@@]12CCCN1C(=O)C1=CC(OC)=CC=C1N1C=NC(C(=O)OCC)=C21","InChI":"InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1","InChIKey":"YKYOQIXTECBVBB-AWEZNQCLSA-N","Average Mass":341.367,"Monoisotopic Mass":341.13756}
{"CAS":"72-80-0","Substance Name":"5,7-Dichloro-8-hydroxy-2-methylquinoline","IUPAC Name":"5,7-Dichloro-2-methylquinolin-8-ol","Molecular Formula":"C10H7Cl2NO","SMILES":"CC1=CC=C2C(Cl)=CC(Cl)=C(O)C2=N1","InChI":"InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3","InChIKey":"GPTXWRGISTZRIO-UHFFFAOYSA-N","Average Mass":228.07,"Monoisotopic Mass":226.99047}
{"CAS":"86756-29-8","Substance Name":"9,10-anthracenedithiol","IUPAC Name":"Anthracene-9,10-dithiol","Molecular Formula":"C14H10S2","SMILES":"SC1=C2C=CC=CC2=C(S)C2=CC=CC=C12","InChI":"InChI=1S/C14H10S2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,15-16H","InChIKey":"QHWTVIYSEHVEKU-UHFFFAOYSA-N","Average Mass":242.35,"Monoisotopic Mass":242.02239}
{"CAS":"6893-02-3","Substance Name":"3,5,3'-Triiodothyronine","IUPAC Name":"O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine","Molecular Formula":"C15H12I3NO4","SMILES":"N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O","InChI":"InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1","InChIKey":"AUYYCJSJGJYCDS-LBPRGKRZSA-N","Average Mass":650.977,"Monoisotopic Mass":650.79004}
{"CAS":"442201-24-3","Substance Name":"5-Methyl-4-(4-(1-methylethoxy)benzyl)-1-(1-methylethyl)-1H-pyrazol-3-yl 6-O-(ethoxycarbonyl)-beta-D-glucopyranoside","IUPAC Name":"5-Methyl-1-(propan-2-yl)-4-({4-[(propan-2-yl)oxy]phenyl}methyl)-1H-pyrazol-3-yl 6-O-(ethoxycarbonyl)-beta-D-glucopyranoside","Molecular Formula":"C26H38N2O9","SMILES":"CCOC(=O)OC[C@H]1O[C@@H](OC2=NN(C(C)C)C(C)=C2CC2=CC=C(OC(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1","InChIKey":"UAOCLDQAQNNEAX-ABMICEGHSA-N","Average Mass":522.595,"Monoisotopic Mass":522.25773}
{"CAS":"65072-01-7","Substance Name":"AMINO ACID"}
{"CAS":"40100-16-1","Substance Name":"Sulfine","IUPAC Name":"(Oxo-lambda~4~-sulfanylidene)methane","Molecular Formula":"CH2OS","SMILES":"C=S=O","InChI":"InChI=1S/CH2OS/c1-3-2/h1H2","InChIKey":"IWOKCMBOJXYDEE-UHFFFAOYSA-N","Average Mass":62.09,"Monoisotopic Mass":61.98264}
{"CAS":"10049-06-6","Substance Name":"Titanium chloride (TiCl2)","IUPAC Name":"Titanium(2+) dichloride","Molecular Formula":"Cl2Ti","SMILES":"Cl[Ti]Cl","InChI":"InChI=1S/2ClH.Ti/h2*1H;/q;;+2/p-2","InChIKey":"ZWYDDDAMNQQZHD-UHFFFAOYSA-L","Average Mass":118.77,"Monoisotopic Mass":117.88565}
{"CAS":"83480-29-9","Substance Name":"Voglibose","IUPAC Name":"(1S,2S,3R,4S,5S)-5-[(1,3-Dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol","Molecular Formula":"C10H21NO7","SMILES":"OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1","InChIKey":"FZNCGRZWXLXZSZ-CIQUZCHMSA-N","Average Mass":267.278,"Monoisotopic Mass":267.1318}
{"CAS":"NOCAS_1336174","Substance Name":"Adenosine thiamine diphosphate","Molecular Formula":"C22H30N9O10P2S","SMILES":"CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)SC=[N+]1CC1=CN=C(C)N=C1N","InChI":"InChI=1S/C22H29N9O10P2S/c1-11-15(44-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-38-42(34,35)41-43(36,37)39-7-14-17(32)18(33)22(40-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H5-,23,24,25,26,27,29,34,35,36,37)/p+1/t14-,17-,18-,22-/m1/s1","InChIKey":"YLSJMTRFGUMRTH-SAJUPQAESA-O","Average Mass":674.54,"Monoisotopic Mass":674.13061}
{"CAS":"39069-52-8","Substance Name":"N4,N6-Dicyclopentyl-2-(methylthio)-5-nitro-4,6-pyrimidinediamine","IUPAC Name":"N~4~,N~6~-Dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine","Molecular Formula":"C15H23N5O2S","SMILES":"CSC1=NC(NC2CCCC2)=C(C(NC2CCCC2)=N1)[N+]([O-])=O","InChI":"InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)","InChIKey":"GSGVDKOCBKBMGG-UHFFFAOYSA-N","Average Mass":337.44,"Monoisotopic Mass":337.15725}
{"CAS":"100239-44-9","Substance Name":"3alpha-Hydroxytibolone","IUPAC Name":"7alpha-Methyl-17alpha-19-norpregn-5(10)-en-20-yne-3alpha,17-diol","Molecular Formula":"C21H30O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(C[C@H](O)CC3)C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13-,15-,17-,18+,19-,20+,21+/m1/s1","InChIKey":"YLEUWNOTNJZCBN-CZTKNSHGSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"12024-24-7","Substance Name":"Gallium selenide (Ga2Se3)","IUPAC Name":"Gallium selenide (2/3)","Molecular Formula":"Ga2Se3","SMILES":"[Ga+3].[Ga+3].[Se--].[Se--].[Se--]","InChI":"InChI=1S/2Ga.3Se/q2*+3;3*-2","InChIKey":"ZZEMEJKDTZOXOI-UHFFFAOYSA-N","Average Mass":376.359,"Monoisotopic Mass":377.60071}
{"CAS":"550-54-9","Substance Name":"(8α,9S)-Cinchonan-9-ol","IUPAC Name":"(9S)-8alpha-Cinchonan-9-ol","Molecular Formula":"C19H22N2O","SMILES":"O[C@H]([C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C)C1=C2C=CC=CC2=NC=C1","InChI":"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1","InChIKey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","Average Mass":294.398,"Monoisotopic Mass":294.17321}
{"CAS":"1034343-98-0","Substance Name":"Graphene"}
{"CAS":"515-13-9","Substance Name":"(-)-beta-Elemene","IUPAC Name":"(1S,2S,4R)-1-Ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane","Molecular Formula":"C15H24","SMILES":"CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C","InChI":"InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1","InChIKey":"OPFTUNCRGUEPRZ-QLFBSQMISA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"436-41-9","Substance Name":"Costaclavin","IUPAC Name":"6,8beta-Dimethyl-10beta-ergoline","Molecular Formula":"C16H20N2","SMILES":"[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@]1([H])C[C@@H](C)CN2C","InChI":"InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13+,15-/m1/s1","InChIKey":"VLMZMRDOMOGGFA-RIEGTJTDSA-N","Average Mass":240.35,"Monoisotopic Mass":240.16265}
{"CAS":"12036-32-7","Substance Name":"Praseodymium oxide (Pr2O3)","Molecular Formula":"O3Pr2","SMILES":"[O--].[O--].[O--].[Pr+3].[Pr+3]","InChI":"InChI=1S/3O.2Pr/q3*-2;2*+3","InChIKey":"MMKQUGHLEMYQSG-UHFFFAOYSA-N","Average Mass":329.812,"Monoisotopic Mass":329.80006}
{"CAS":"15186-51-3","Substance Name":"Rosefuran","IUPAC Name":"3-Methyl-2-(3-methylbut-2-en-1-yl)furanato","Molecular Formula":"C10H14O","SMILES":"CC(C)=CCC1=C(C)C=CO1","InChI":"InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3","InChIKey":"UTSGPHXOHJSDBC-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"19721-56-3","Substance Name":"Picromycin","Molecular Formula":"C28H47NO8","SMILES":"CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@]1(C)O","InChI":"InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1","InChIKey":"UZQBOFAUUTZOQE-VSLWXVDYSA-N","Average Mass":525.683,"Monoisotopic Mass":525.33017}
{"CAS":"2040-52-0","Substance Name":"Protactinium(4+) diethanedioate","IUPAC Name":"Protactinium(4+) diethanedioate","Molecular Formula":"C4O8Pa","SMILES":"[Pa+4].[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O","InChI":"InChI=1S/2C2H2O4.Pa/c2*3-1(4)2(5)6;/h2*(H,3,4)(H,5,6);/q;;+4/p-4","InChIKey":"AEEKFROUFQUJLB-UHFFFAOYSA-J","Average Mass":407.072,"Monoisotopic Mass":406.9952}
{"CAS":"60607-35-4","Substance Name":"Topterone","IUPAC Name":"(1S,3aS,3bR,9aR,9bS,11aS)-1-Hydroxy-9a,11a-dimethyl-1-propyl-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C22H34O2","SMILES":"CCC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C22H34O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h14,17-19,24H,4-13H2,1-3H3/t17-,18+,19+,20+,21+,22+/m1/s1","InChIKey":"LZSOOHLAZHOTHJ-GUCLMQHLSA-N","Average Mass":330.512,"Monoisotopic Mass":330.25588}
{"CAS":"66402-68-4","Substance Name":"Ceramic materials and wares, chemicals"}
{"CAS":"287-26-3","Substance Name":"Phosphetane","IUPAC Name":"Phosphetane","Molecular Formula":"C3H7P","SMILES":"C1CPC1","InChI":"InChI=1S/C3H7P/c1-2-4-3-1/h4H,1-3H2","InChIKey":"RVZJVYCTFGOEHX-UHFFFAOYSA-N","Average Mass":74.063,"Monoisotopic Mass":74.02854}
{"CAS":"15262-86-9","Substance Name":"Testosterone isocaproate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl 4-methylpentanoate","Molecular Formula":"C25H38O3","SMILES":"CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1","InChIKey":"PPYHLSBUTAPNGT-BKWLFHPQSA-N","Average Mass":386.576,"Monoisotopic Mass":386.2821}
{"CAS":"21803-57-6","Substance Name":"Amanullin","Molecular Formula":"C39H54N10O12S","SMILES":"CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=C3C=CC(O)=C4)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)CC)C(=O)N2","InChI":"InChI=1/C39H54N10O12S/c1-5-17(3)31-36(58)42-13-29(53)43-26-16-62(61)38-22(21-8-7-19(50)9-23(21)46-38)11-24(33(55)41-14-30(54)47-31)44-37(59)32(18(4)6-2)48-35(57)27-10-20(51)15-49(27)39(60)25(12-28(40)52)45-34(26)56/h7-9,17-18,20,24-27,31-32,46,50-51H,5-6,10-16H2,1-4H3,(H2,40,52)(H,41,55)(H,42,58)(H,43,53)(H,44,59)(H,45,56)(H,47,54)(H,48,57)","InChIKey":"QQLVIKWYAVVKKF-UHFFFAOYNA-N","Average Mass":886.98,"Monoisotopic Mass":886.36434}
{"CAS":"79136-97-3","Substance Name":"Prodelphinidin C2","IUPAC Name":"(1~2~R,1~3~S,1~4~S,2~2~R,2~3~S,2~4~R,3~2~R,3~3~S)-3~2~-(3,4-Dihydroxyphenyl)-1~2~,2~2~-bis(3,4,5-trihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~8~-ter-1-\nbenzopyran]-1~3~,1~5~,1~7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol","Molecular Formula":"C45H38O20","SMILES":"O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O)[C@H](OC4=C([C@H]5[C@H](O)[C@H](OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2O[C@@H]1C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39-43,46-62H,10H2/t29-,35-,36+,39-,40-,41+,42+,43+/m0/s1","InChIKey":"RJFFPCHJOFXZQD-YTSXHMEESA-N","Average Mass":898.779,"Monoisotopic Mass":898.19564}
{"CAS":"127-65-1","Substance Name":"Chloramine-T","IUPAC Name":"Sodium chloro(4-methylbenzene-1-sulfonyl)azanide","Molecular Formula":"C7H7ClNNaO2S","SMILES":"[Na+].CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl","InChI":"InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1","InChIKey":"VDQQXEISLMTGAB-UHFFFAOYSA-N","Average Mass":227.64,"Monoisotopic Mass":226.97837}
{"CAS":"17199-55-2","Substance Name":"Betamethadol","IUPAC Name":"(3S,6R)-6-(Dimethylamino)-4,4-diphenylheptan-3-ol","Molecular Formula":"C21H29NO","SMILES":"CC[C@H](O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20+/m1/s1","InChIKey":"QIRAYNIFEOXSPW-XLIONFOSSA-N","Average Mass":311.469,"Monoisotopic Mass":311.22492}
{"CAS":"12018-01-8","Substance Name":"Chromium oxide (CrO2)","IUPAC Name":"Bis(oxido)chromium","Molecular Formula":"CrO2","SMILES":"O=[Cr]=O","InChI":"InChI=1S/Cr.2O","InChIKey":"AYTAKQFHWFYBMA-UHFFFAOYSA-N","Average Mass":83.994,"Monoisotopic Mass":83.93033}
{"CAS":"480-11-5","Substance Name":"5,7-Dihydroxy-6-methoxy-2-phenylchromen-4-one","IUPAC Name":"5,7-Dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=C(O)C2=C(OC(=CC2=O)C2=CC=CC=C2)C=C1O","InChI":"InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3","InChIKey":"LKOJGSWUMISDOF-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"516-02-9","Substance Name":"Barium oxalate","IUPAC Name":"Barium ethanedioate","Molecular Formula":"C2BaO4","SMILES":"[Ba++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Ba/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"GXUARMXARIJAFV-UHFFFAOYSA-L","Average Mass":225.345,"Monoisotopic Mass":225.88491}
{"CAS":"2571-22-4","Substance Name":"(+)-Tutin","IUPAC Name":"(1aS,1bR,2S,2'R,5R,6S,6aR,7aR,8R)-1b,6-Dihydroxy-6a-methyl-8-(prop-1-en-2-yl)hexahydrospiro[2,5-methanooxireno[3,4]cyclopenta[1,2-d]oxepine-7,2'-oxiran]-3(2H)-one","Molecular Formula":"C15H18O6","SMILES":"[H][C@@]12O[C@]1([H])[C@@]1(O)[C@@H]3[C@@H]([C@@H](OC3=O)[C@@H](O)[C@@]1(C)[C@@]21CO1)C(C)=C","InChI":"InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1","InChIKey":"CCAZWUJBLXKBAY-ULZPOIKGSA-N","Average Mass":294.303,"Monoisotopic Mass":294.11034}
{"CAS":"5118-16-1","Substance Name":"6,7-Dimethyl-8-ribityllumazine","IUPAC Name":"1-Deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol","Molecular Formula":"C13H18N4O6","SMILES":"CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1","InChI":"InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1","InChIKey":"SXDXRJZUAJBNFL-XKSSXDPKSA-N","Average Mass":326.309,"Monoisotopic Mass":326.12263}
{"CAS":"925432-73-1","Substance Name":"3,4,5-Trimethoxy-N-(2-{3-[(piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)benzamide","IUPAC Name":"3,4,5-Trimethoxy-N-(2-{3-[(piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)benzamide","Molecular Formula":"C26H29N5O4S","SMILES":"COC1=CC(=CC(OC)=C1OC)C(=O)NC1=CC=CC=C1C1=CN2C(CN3CCNCC3)=CSC2=N1","InChI":"InChI=1S/C26H29N5O4S/c1-33-22-12-17(13-23(34-2)24(22)35-3)25(32)28-20-7-5-4-6-19(20)21-15-31-18(16-36-26(31)29-21)14-30-10-8-27-9-11-30/h4-7,12-13,15-16,27H,8-11,14H2,1-3H3,(H,28,32)","InChIKey":"SBEWVVLMFLTQFE-UHFFFAOYSA-N","Average Mass":507.61,"Monoisotopic Mass":507.19403}
{"CAS":"3704-09-4","Substance Name":"Mibolerone","IUPAC Name":"17beta-Hydroxy-7,17alpha-dimethylestr-4-en-3-one","Molecular Formula":"C20H30O2","SMILES":"C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12","InChI":"InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1","InChIKey":"PTQMMNYJKCSPET-OMHQDGTGSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"128326-82-9","Substance Name":"Eberconazole","IUPAC Name":"1-(2,4-Dichloro-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-1H-imidazole","Molecular Formula":"C18H14Cl2N2","SMILES":"ClC1=CC(Cl)=C2C(N3C=CN=C3)C3=CC=CC=C3CCC2=C1","InChI":"InChI=1/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2","InChIKey":"MPTJIDOGFUQSQH-UHFFFAOYSA-N","Average Mass":329.22,"Monoisotopic Mass":328.0534}
{"CAS":"27876-94-4","Substance Name":"Transcrocetin","IUPAC Name":"(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid","Molecular Formula":"C20H24O4","SMILES":"C\\C(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)C(O)=O","InChI":"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+","InChIKey":"PANKHBYNKQNAHN-MQQNZMFNSA-N","Average Mass":328.408,"Monoisotopic Mass":328.16746}
{"CAS":"22567-08-4","Substance Name":"Karpatite"}
{"CAS":"189349-50-6","Substance Name":"Benzyl (2S)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[(2-methyl-2-propanyl)carbamoyl]-1-piperazinecarboxylate","Molecular Formula":"C27H34N6O5","SMILES":"[H][C@]1(CN(CCN1C(=O)OCC1=CC=CC=C1)C1=NC(N)=C2C=C(OC)C(OC)=CC2=N1)C(=O)NC(C)(C)C","InChI":"InChI=1S/C27H34N6O5/c1-27(2,3)31-24(34)20-15-32(11-12-33(20)26(35)38-16-17-9-7-6-8-10-17)25-29-19-14-22(37-5)21(36-4)13-18(19)23(28)30-25/h6-10,13-14,20H,11-12,15-16H2,1-5H3,(H,31,34)(H2,28,29,30)/t20-/m0/s1","InChIKey":"CGWOIDCAGBKOQL-FQEVSTJZSA-N","Average Mass":522.606,"Monoisotopic Mass":522.25907}
{"CAS":"7439-92-1","Substance Name":"Lead","IUPAC Name":"Lead","Molecular Formula":"Pb","SMILES":"[Pb]","InChI":"InChI=1S/Pb","InChIKey":"WABPQHHGFIMREM-UHFFFAOYSA-N","Average Mass":207.2,"Monoisotopic Mass":207.97665}
{"CAS":"34524-20-4","Substance Name":"Boromycin","IUPAC Name":"(2R)-1-{(1R)-1-[(1R,5S,6R,8R,12R,14S,17R,18R,22S,24E,28S,30S,33R)-12,28-Dihydroxy-1,2,18,19-tetra(hydroxy-kappaO)-6,13,13,17,29,29,33-heptamethyl-3,20-dioxo-4,7,21,34,35-pentaoxatetracyclo[28.3.1.1~5,\n8~.1~14,18~]hexatriacont-24-en-22-yl]ethoxy}-3-methyl-1-oxobutan-2-aminiumato(4-)boron","Molecular Formula":"C45H74BNO15","SMILES":"CC(C)[C@@H]([NH3+])C(=O)O[C@H](C)[C@@H]1C\\C=C\\CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@@]3(O[B-]45OC3C(=O)O[C@H]3C[C@@H](CCC[C@@H](O)C(C)(C)[C@@H]6CC[C@@H](C)[C@@](O4)(O6)C(O5)C(=O)O1)O[C@@H]3C)O2","InChI":"InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/p+1/b12-11+/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37?,38?,44+,45+,46?/m1/s1","InChIKey":"OOBFYEMEQCZLJL-XURNZCJASA-O","Average Mass":879.89,"Monoisotopic Mass":879.51515}
{"CAS":"36393-20-1","Substance Name":"Zinc aspartate","IUPAC Name":"Bis(L-aspartato-kappa~2~N,O~1~)zinc","Molecular Formula":"C8H12N2O8Zn","SMILES":"[Zn++].N[C@@H](CC(O)=O)C([O-])=O.N[C@@H](CC(O)=O)C([O-])=O","InChI":"InChI=1S/2C4H7NO4.Zn/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/m00./s1","InChIKey":"POEVDIARYKIEGF-CEOVSRFSSA-L","Average Mass":329.57,"Monoisotopic Mass":327.98851}
{"CAS":"NOCAS_1045348","Substance Name":"Theograndin I","Molecular Formula":"C21H18O15S","SMILES":"O[C@H]1[C@H](OC2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)O[C@@H]([C@@H](O)[C@@H]1OS(O)(=O)=O)C(O)=O","InChI":"InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-15(27)18(36-37(30,31)32)14(26)19(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15+,18-,19-,21+/m0/s1","InChIKey":"RUJCBFMBNQPWBK-DLSLMLROSA-N","Average Mass":542.42,"Monoisotopic Mass":542.03664}
{"CAS":"30223-48-4","Substance Name":"Fluacizine","IUPAC Name":"3-(Diethylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-one","Molecular Formula":"C20H21F3N2OS","SMILES":"CCN(CC)CCC(=O)N1C2=CC=CC=C2SC2=CC=C(C=C12)C(F)(F)F","InChI":"InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3","InChIKey":"VHEOUJNDDFHPGJ-UHFFFAOYSA-N","Average Mass":394.46,"Monoisotopic Mass":394.13267}
{"CAS":"924012-43-1","Substance Name":"Centanafadine","Molecular Formula":"C15H15N","SMILES":"[H]N1C[C@@]2([H])C[C@]2(C1)C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1","InChIKey":"HKHCSWPSUSWGLI-CABCVRRESA-N","Average Mass":209.292,"Monoisotopic Mass":209.12045}
{"CAS":"12036-69-0","Substance Name":"Zinc orthotitanate","IUPAC Name":"Titanium(4+) zinc oxide (1/2/4)","Molecular Formula":"O4TiZn2","SMILES":"[O--].[O--].[O--].[O--].[Ti+4].[Zn++].[Zn++]","InChI":"InChI=1S/4O.Ti.2Zn/q4*-2;+4;2*+2","InChIKey":"ZBFOLPMOGPIUGP-UHFFFAOYSA-N","Average Mass":242.62,"Monoisotopic Mass":239.78588}
{"CAS":"7664-39-3","Substance Name":"Hydrogen fluoride","IUPAC Name":"Hydrogen fluoride","Molecular Formula":"FH","SMILES":"F","InChI":"InChI=1S/FH/h1H","InChIKey":"KRHYYFGTRYWZRS-UHFFFAOYSA-N","Average Mass":20.006,"Monoisotopic Mass":20.00623}
{"CAS":"992-21-2","Substance Name":"Lymecycline","IUPAC Name":"N~2~-({[(4S,4aS,6S,12aS)-4-(Dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carbonyl]amino}methyl)-L-lysine","Molecular Formula":"C29H38N4O10","SMILES":"CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(C(=O)NCN[C@@H](CCCCN)C(O)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O","InChI":"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-16(27(40)41)8-4-5-10-30/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14?,15-,16-,21-,28+,29-/m0/s1","InChIKey":"WLQCPSFWJHLZAY-CCZWQWCCSA-N","Average Mass":602.641,"Monoisotopic Mass":602.25879}
{"CAS":"20554-84-1","Substance Name":"Parthenolide","IUPAC Name":"(1aR,7aS,10aS,10bS)-1a,5-Dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one","Molecular Formula":"C15H20O3","SMILES":"CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1","InChI":"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15+/m0/s1","InChIKey":"KTEXNACQROZXEV-QLIGOWBFSA-N","Average Mass":248.322,"Monoisotopic Mass":248.14124}
{"CAS":"24276-84-4","Substance Name":"Monosodium 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate","IUPAC Name":"Sodium 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate","Molecular Formula":"C10H9NaO4","SMILES":"[Na+].COC1=CC(C=CC([O-])=O)=CC=C1O","InChI":"InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1","InChIKey":"NCTHNHPAQAVBEB-UHFFFAOYSA-M","Average Mass":216.168,"Monoisotopic Mass":216.03985}
{"CAS":"94-24-6","Substance Name":"Tetracaine","IUPAC Name":"2-(Dimethylamino)ethyl 4-(butylamino)benzoate","Molecular Formula":"C15H24N2O2","SMILES":"CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C","InChI":"InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3","InChIKey":"GKCBAIGFKIBETG-UHFFFAOYSA-N","Average Mass":264.369,"Monoisotopic Mass":264.18378}
{"CAS":"19134-50-0","Substance Name":"1-Phenyl-2-(1-pyrrolidinyl)-1-propanone","IUPAC Name":"1-Phenyl-2-(pyrrolidin-1-yl)propan-1-one","Molecular Formula":"C13H17NO","SMILES":"CC(N1CCCC1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3","InChIKey":"KPUJAQRFIJAORQ-UHFFFAOYSA-N","Average Mass":203.285,"Monoisotopic Mass":203.13101}
{"CAS":"158493-17-5","Substance Name":"MK-386","IUPAC Name":"(4aR,4bS,6aR,7R,9aS,9bS,10S,11aR)-1,4a,6a,10-Tetramethyl-7-[(2R)-6-methylheptan-2-yl]hexadecahydro-2H-indeno[5,4-f]quinolin-2-one","Molecular Formula":"C28H49NO","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C)C[C@@]4([H])N(C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C28H49NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h18-24,26H,8-17H2,1-7H3/t19-,20+,21-,22+,23+,24-,26+,27-,28-/m1/s1","InChIKey":"XUTZDXHKQDPUMA-MVJJLJOTSA-N","Average Mass":415.706,"Monoisotopic Mass":415.38142}
{"CAS":"76-16-4","Substance Name":"Perfluoroethane","IUPAC Name":"Hexafluoroethane","Molecular Formula":"C2F6","SMILES":"FC(F)(F)C(F)(F)F","InChI":"InChI=1S/C2F6/c3-1(4,5)2(6,7)8","InChIKey":"WMIYKQLTONQJES-UHFFFAOYSA-N","Average Mass":138.012,"Monoisotopic Mass":137.99042}
{"CAS":"2706-56-1","Substance Name":"2-(2-Aminoethyl)pyridine","IUPAC Name":"2-(Pyridin-2-yl)ethan-1-amine","Molecular Formula":"C7H10N2","SMILES":"NCCC1=NC=CC=C1","InChI":"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","InChIKey":"XPQIPUZPSLAZDV-UHFFFAOYSA-N","Average Mass":122.171,"Monoisotopic Mass":122.0844}
{"CAS":"38404-93-2","Substance Name":"5-Bromo-4-chloro-3-indoxyl phosphate","IUPAC Name":"5-Bromo-4-chloro-1H-indol-3-yl dihydrogen phosphate","Molecular Formula":"C8H6BrClNO4P","SMILES":"OP(O)(=O)OC1=CNC2=C1C(Cl)=C(Br)C=C2","InChI":"InChI=1S/C8H6BrClNO4P/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H2,12,13,14)","InChIKey":"QRXMUCSWCMTJGU-UHFFFAOYSA-N","Average Mass":326.47,"Monoisotopic Mass":324.89063}
{"CAS":"86215-36-3","Substance Name":"3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, hydrochloride","IUPAC Name":"(1R,5S)-1-(3,4-Dichlorophenyl)-3-azabicyclo[3.1.0]hexane--hydrogen chloride (1/1)","Molecular Formula":"C11H12Cl3N","SMILES":"Cl.[H][C@]12C[C@]1(CNC2)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C11H11Cl2N.ClH/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;/h1-3,8,14H,4-6H2;1H/t8-,11+;/m1./s1","InChIKey":"KAGBHVBIOJBGBD-NINOIYOQSA-N","Average Mass":264.57,"Monoisotopic Mass":263.00353}
{"CAS":"17306-35-3","Substance Name":"Arsenic dioxide","IUPAC Name":"(Oxoarsanyl)oxidanyl","Molecular Formula":"AsO2","SMILES":"[O][As]=O","InChI":"InChI=1S/AsO2/c2-1-3","InChIKey":"LZYIDMKXGSDQMT-UHFFFAOYSA-N","Average Mass":106.92,"Monoisotopic Mass":106.91142}
{"CAS":"16972-33-1","Substance Name":"Pentacarbonylhydridomanganese","Molecular Formula":"C5HMnO5","SMILES":"[H-].[Mn+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]","InChI":"InChI=1S/5CO.Mn.H/c5*1-2;;/q;;;;;+1;-1","InChIKey":"MKMFYCOHVFSFAM-UHFFFAOYSA-N","Average Mass":195.996,"Monoisotopic Mass":195.92044}
{"CAS":"38232-05-2","Substance Name":"Ceroplastic acid","IUPAC Name":"Pentatriacontanoic acid","Molecular Formula":"C35H70O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C35H70O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35(36)37/h2-34H2,1H3,(H,36,37)","InChIKey":"HVUCKZJUWZBJDP-UHFFFAOYSA-N","Average Mass":522.943,"Monoisotopic Mass":522.53758}
{"CAS":"197703-46-1","Substance Name":"Polyozellin","IUPAC Name":"2,3,8,9-Tetrahydroxydibenzo[d,d']benzo[1,2-b:4,5-b']difuran-6,12-diyl diacetate","Molecular Formula":"C22H14O10","SMILES":"CC(=O)OC1=C2C3=CC(O)=C(O)C=C3OC2=C(OC(C)=O)C2=C1OC1=CC(O)=C(O)C=C21","InChI":"InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2H3","InChIKey":"CCNILPFRYYKQOP-UHFFFAOYSA-N","Average Mass":438.344,"Monoisotopic Mass":438.0587}
{"CAS":"13484-95-2","Substance Name":"6-Imino-1,6-dihydropyrimidine-2,5-diol","IUPAC Name":"6-Imino-1,6-dihydropyrimidine-2,5-diol","Molecular Formula":"C4H5N3O2","SMILES":"OC1=NC=C(O)C(=N)N1","InChI":"InChI=1S/C4H5N3O2/c5-3-2(8)1-6-4(9)7-3/h1,8H,(H3,5,6,7,9)","InChIKey":"NLLCDONDZDHLCI-UHFFFAOYSA-N","Average Mass":127.103,"Monoisotopic Mass":127.03818}
{"CAS":"97-95-0","Substance Name":"2-Ethyl-1-butanol","IUPAC Name":"2-Ethylbutan-1-ol","Molecular Formula":"C6H14O","SMILES":"CCC(CC)CO","InChI":"InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3","InChIKey":"TZYRSLHNPKPEFV-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"80-59-1","Substance Name":"2-Butenoic acid, 2-methyl-, (2E)-","IUPAC Name":"(2E)-2-Methylbut-2-enoic acid","Molecular Formula":"C5H8O2","SMILES":"C\\C=C(/C)C(O)=O","InChI":"InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+","InChIKey":"UIERETOOQGIECD-ONEGZZNKSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"135113-15-4","Substance Name":"Fullerene-C76"}
{"CAS":"7646-85-7","Substance Name":"Zinc chloride","IUPAC Name":"Zinc dichloride","Molecular Formula":"Cl2Zn","SMILES":"[Cl-].[Cl-].[Zn++]","InChI":"InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2","InChIKey":"JIAARYAFYJHUJI-UHFFFAOYSA-L","Average Mass":136.28,"Monoisotopic Mass":133.86685}
{"CAS":"784985-33-7","Substance Name":"3,4-Methylenedioxy-alpha-pyrrolidinobutyrophenone","Molecular Formula":"C15H19NO3","SMILES":"CCC(N1CCCC1)C(=O)C1=CC=C2OCOC2=C1","InChI":"InChI=1/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3","InChIKey":"OLVLMDVPMCIBQW-UHFFFAOYNA-N","Average Mass":261.321,"Monoisotopic Mass":261.13649}
{"CAS":"140-46-5","Substance Name":"Suosan","IUPAC Name":"Sodium 3-{[(4-nitrophenyl)carbamoyl]amino}propanoate","Molecular Formula":"C10H10N3NaO5","SMILES":"[Na+].[O-]C(=O)CCNC(=O)NC1=CC=C(C=C1)N(=O)=O","InChI":"InChI=1S/C10H11N3O5.Na/c14-9(15)5-6-11-10(16)12-7-1-3-8(4-2-7)13(17)18;/h1-4H,5-6H2,(H,14,15)(H2,11,12,16);/q;+1/p-1","InChIKey":"HWQUPWFLAWYYBO-UHFFFAOYSA-M","Average Mass":275.196,"Monoisotopic Mass":275.05181}
{"CAS":"7440-56-4","Substance Name":"Germanium","IUPAC Name":"Germanium","Molecular Formula":"Ge","SMILES":"[Ge]","InChI":"InChI=1S/Ge","InChIKey":"GNPVGFCGXDBREM-UHFFFAOYSA-N","Average Mass":72.63,"Monoisotopic Mass":73.92118}
{"CAS":"12025-34-2","Substance Name":"Germanium sulfide (GeS2)","IUPAC Name":"Germanedithione","Molecular Formula":"GeS2","SMILES":"S=[Ge]=S","InChI":"InChI=1S/GeS2/c2-1-3","InChIKey":"YIZVROFXIVWAAZ-UHFFFAOYSA-N","Average Mass":136.75,"Monoisotopic Mass":137.86532}
{"CAS":"629643-27-2","Substance Name":"5-[2-(3,4-Dimethoxyphenyl)ethenyl]benzene-1,3-diol","IUPAC Name":"5-[2-(3,4-Dimethoxyphenyl)ethenyl]benzene-1,3-diol","Molecular Formula":"C16H16O4","SMILES":"COC1=C(OC)C=C(C=CC2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1S/C16H16O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h3-10,17-18H,1-2H3","InChIKey":"WHKSEHKYYXHCTA-UHFFFAOYSA-N","Average Mass":272.3,"Monoisotopic Mass":272.10486}
{"CAS":"207740-15-6","Substance Name":"4-Fluoro-2,5-dimethoxybenzeneethanamine","IUPAC Name":"2-(4-Fluoro-2,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C10H14FNO2","SMILES":"COC1=CC(F)=C(OC)C=C1CCN","InChI":"InChI=1S/C10H14FNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3","InChIKey":"QAVFEDRVOUKIPM-UHFFFAOYSA-N","Average Mass":199.225,"Monoisotopic Mass":199.10086}
{"CAS":"172733-08-3","Substance Name":"Methyl ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetate","IUPAC Name":"Methyl ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetate","Molecular Formula":"C22H22N2O5","SMILES":"CCC1=C(C(=O)C(N)=O)C2=C(C=CC=C2OCC(=O)OC)N1CC1=CC=CC=C1","InChI":"InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)","InChIKey":"VJYDOJXJUCJUHL-UHFFFAOYSA-N","Average Mass":394.427,"Monoisotopic Mass":394.15287}
{"CAS":"115-86-6","Substance Name":"Triphenyl phosphate","IUPAC Name":"Triphenyl phosphate","Molecular Formula":"C18H15O4P","SMILES":"O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1","InChI":"InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H","InChIKey":"XZZNDPSIHUTMOC-UHFFFAOYSA-N","Average Mass":326.288,"Monoisotopic Mass":326.0708}
{"CAS":"171714-84-4","Substance Name":"Darusentan","IUPAC Name":"(2S)-2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid","Molecular Formula":"C22H22N2O6","SMILES":"COC1=CC(OC)=NC(O[C@H](C(O)=O)C(OC)(C2=CC=CC=C2)C2=CC=CC=C2)=N1","InChI":"InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1","InChIKey":"FEJVSJIALLTFRP-LJQANCHMSA-N","Average Mass":410.426,"Monoisotopic Mass":410.14779}
{"CAS":"1369367-59-8","Substance Name":"Verrulactone B","Molecular Formula":"C28H18O12","SMILES":"COC1=CC2=C(C(O)=C1)C(=O)OC1=C(C(O)=C(O)C=C21)C1=C(O)C(O)=CC2=C1C1=C(C(O)=CC(OC)=C1)C(=O)O2","InChI":"InChI=1S/C28H18O12/c1-37-9-3-11-12-7-16(31)25(34)23(26(12)40-28(36)19(11)14(29)5-9)22-21-13-4-10(38-2)6-15(30)20(13)27(35)39-18(21)8-17(32)24(22)33/h3-8,29-34H,1-2H3","InChIKey":"KILSNFDREQHTBU-UHFFFAOYSA-N","Average Mass":546.44,"Monoisotopic Mass":546.07983}
{"CAS":"82173-81-7","Substance Name":"N,N-Dimethyl-5H-1,3-dioxolo[4,5-f]indole-7-ethanamine","Molecular Formula":"C13H16N2O2","SMILES":"CN(C)CCC1=CNC2=C1C=C1OCOC1=C2","InChI":"InChI=1S/C13H16N2O2/c1-15(2)4-3-9-7-14-11-6-13-12(5-10(9)11)16-8-17-13/h5-7,14H,3-4,8H2,1-2H3","InChIKey":"QHEIGHVZMWJQHB-UHFFFAOYSA-N","Average Mass":232.283,"Monoisotopic Mass":232.12118}
{"CAS":"34422-12-3","Substance Name":"Elenolic acid","IUPAC Name":"[(2S,3S,4S)-3-Formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid","Molecular Formula":"C11H14O6","SMILES":"COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(O)=O","InChI":"InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)/t6-,7-,8+/m0/s1","InChIKey":"MQFAJBBHEYTHKF-BIIVOSGPSA-N","Average Mass":242.227,"Monoisotopic Mass":242.07904}
{"CAS":"62020-54-6","Substance Name":"Thiomuscimol","IUPAC Name":"5-(Aminomethyl)-1,2-thiazol-3(2H)-one","Molecular Formula":"C4H6N2OS","SMILES":"NCC1=CC(=O)NS1","InChI":"InChI=1S/C4H6N2OS/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)","InChIKey":"QVBUOPGWPXUAHT-UHFFFAOYSA-N","Average Mass":130.17,"Monoisotopic Mass":130.02008}
{"CAS":"39809-25-1","Substance Name":"Penciclovir","IUPAC Name":"2-Amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3,9-dihydro-6H-purin-6-one","Molecular Formula":"C10H15N5O3","SMILES":"NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2","InChI":"InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)","InChIKey":"JNTOCHDNEULJHD-UHFFFAOYSA-N","Average Mass":253.262,"Monoisotopic Mass":253.11749}
{"CAS":"104639-01-2","Substance Name":"Fourphit","IUPAC Name":"4-Isothiocyanato-1-(1-phenylcyclohexyl)piperidine","Molecular Formula":"C18H24N2S","SMILES":"S=C=NC1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C18H24N2S/c21-15-19-17-9-13-20(14-10-17)18(11-5-2-6-12-18)16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-14H2","InChIKey":"QAHYIAVTWZVTMY-UHFFFAOYSA-N","Average Mass":300.46,"Monoisotopic Mass":300.16602}
{"CAS":"NOCAS_1336377","Substance Name":"Darunavir/cobicistat","Molecular Formula":"C67H90N10O12S3","SMILES":"CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)C1=CC=C(N)C=C1.CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1","InChI":"InChI=1S/C40H53N7O5S2.C27H37N3O7S/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35;1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49);3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t32-,33-,36+;22-,23-,24+,25-,26+/m10/s1","InChIKey":"CXORHDVSJFELCV-HWDLLDTBSA-N","Average Mass":1323.7,"Monoisotopic Mass":1322.59018}
{"CAS":"314-50-1","Substance Name":"6-Hydroxy-2-oxo-3-pentofuranosyl-2,3-dihydropyrimidine-4-carboxylic acid","IUPAC Name":"6-Hydroxy-2-oxo-3-beta-D-ribofuranosyl-2,3-dihydropyrimidine-4-carboxylic acid","Molecular Formula":"C10H12N2O8","SMILES":"[H][C@]1(CO)O[C@@]([H])(N2C(=O)N=C(O)C=C2C(O)=O)[C@]([H])(O)[C@]1([H])O","InChI":"InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1","InChIKey":"FKCRAVPPBFWEJD-XVFCMESISA-N","Average Mass":288.212,"Monoisotopic Mass":288.05937}
{"CAS":"66934-18-7","Substance Name":"Flunoxaprofen","IUPAC Name":"(2S)-2-[2-(4-Fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid","Molecular Formula":"C16H12FNO3","SMILES":"C[C@H](C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1","InChI":"InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1","InChIKey":"ARPYQKTVRGFPIS-VIFPVBQESA-N","Average Mass":285.274,"Monoisotopic Mass":285.08012}
{"CAS":"50276-96-5","Substance Name":"Ochnaflavone","IUPAC Name":"2-{4-[5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy]phenyl}-5,7-dihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C30H18O10","SMILES":"OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1","InChI":"InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H","InChIKey":"NNPGECDACGBKDH-UHFFFAOYSA-N","Average Mass":538.464,"Monoisotopic Mass":538.09}
{"CAS":"108-20-3","Substance Name":"Isopropyl ether","IUPAC Name":"2-[(Propan-2-yl)oxy]propane","Molecular Formula":"C6H14O","SMILES":"CC(C)OC(C)C","InChI":"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChIKey":"ZAFNJMIOTHYJRJ-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"4765-10-0","Substance Name":"5-Methoxy-alpha-ethyltryptamine","IUPAC Name":"1-(5-Methoxy-1H-indol-3-yl)butan-2-amine","Molecular Formula":"C13H18N2O","SMILES":"CCC(N)CC1=CNC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C13H18N2O/c1-3-10(14)6-9-8-15-13-5-4-11(16-2)7-12(9)13/h4-5,7-8,10,15H,3,6,14H2,1-2H3","InChIKey":"JHTPCKWBFLMJMQ-UHFFFAOYSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"4630-95-9","Substance Name":"Prifinium bromide","IUPAC Name":"3-(Diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidin-1-ium bromide","Molecular Formula":"C22H28BrN","SMILES":"[Br-].CC[N+]1(CC)CCC(C1C)=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1","InChIKey":"UCGJZJXOPSNTGZ-UHFFFAOYSA-M","Average Mass":386.377,"Monoisotopic Mass":385.14051}
{"CAS":"51052-72-3","Substance Name":"4-Isopropylbicyclophosphate","IUPAC Name":"4-(Propan-2-yl)-2,6,7-trioxa-1lambda~5~-phosphabicyclo[2.2.2]octan-1-one","Molecular Formula":"C7H13O4P","SMILES":"CC(C)C12COP(=O)(OC1)OC2","InChI":"InChI=1S/C7H13O4P/c1-6(2)7-3-9-12(8,10-4-7)11-5-7/h6H,3-5H2,1-2H3","InChIKey":"CIEZMYRJRCLYNF-UHFFFAOYSA-N","Average Mass":192.151,"Monoisotopic Mass":192.05515}
{"CAS":"7789-38-0","Substance Name":"Sodium bromate","IUPAC Name":"Sodium bromate","Molecular Formula":"BrNaO3","SMILES":"[Na+].[O-][Br](=O)=O","InChI":"InChI=1S/BrHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1","InChIKey":"XUXNAKZDHHEHPC-UHFFFAOYSA-M","Average Mass":150.891,"Monoisotopic Mass":149.89285}
{"CAS":"NOCAS_1028617","Substance Name":"(6aS,12bR)-6a,7,8,12b-Tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol","Molecular Formula":"C16H15NO3","SMILES":"[H][C@@]12COC3=C(C=C(O)C(O)=C3)[C@@]1([H])C1=C(CN2)C=CC=C1","InChI":"InChI=1S/C16H15NO3/c18-13-5-11-15(6-14(13)19)20-8-12-16(11)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2/t12-,16-/m1/s1","InChIKey":"QDUNOUQOKOYLCH-MLGOLLRUSA-N","Average Mass":269.3,"Monoisotopic Mass":269.10519}
{"CAS":"20338-08-3","Substance Name":"Titanium(IV) hydroxide","IUPAC Name":"Titanium(4+) tetrahydroxide","Molecular Formula":"H4O4Ti","SMILES":"O[Ti](O)(O)O","InChI":"InChI=1S/4H2O.Ti/h4*1H2;/q;;;;+4/p-4","InChIKey":"LLZRNZOLAXHGLL-UHFFFAOYSA-J","Average Mass":115.895,"Monoisotopic Mass":115.9589}
{"CAS":"566-66-5","Substance Name":"(3beta)-3-Hydroxypregn-4-en-20-one","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"QWVWXRKHAXWWSV-QGVNFLHTSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"83711-67-5","Substance Name":"3,6-Dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid","IUPAC Name":"3,6-Dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid","Molecular Formula":"C6H7NO4S","SMILES":"OC(=O)C1CSCC(=N1)C(O)=O","InChI":"InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)","InChIKey":"XIVVIYYWXOMYOD-UHFFFAOYSA-N","Average Mass":189.19,"Monoisotopic Mass":189.00958}
{"CAS":"NOCAS_904563","Substance Name":"Agrobacterium radiobacter (strain K84)"}
{"CAS":"198-55-0","Substance Name":"Perylene","IUPAC Name":"Perylene","Molecular Formula":"C20H12","SMILES":"C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2","InChI":"InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H","InChIKey":"CSHWQDPOILHKBI-UHFFFAOYSA-N","Average Mass":252.316,"Monoisotopic Mass":252.0939}
{"CAS":"630-03-5","Substance Name":"Nonacosane","IUPAC Name":"Nonacosane","Molecular Formula":"C29H60","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3","InChIKey":"IGGUPRCHHJZPBS-UHFFFAOYSA-N","Average Mass":408.799,"Monoisotopic Mass":408.4695}
{"CAS":"106-46-7","Substance Name":"1,4-Dichlorobenzene","IUPAC Name":"1,4-Dichlorobenzene","Molecular Formula":"C6H4Cl2","SMILES":"ClC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H","InChIKey":"OCJBOOLMMGQPQU-UHFFFAOYSA-N","Average Mass":147,"Monoisotopic Mass":145.96901}
{"CAS":"54749-90-5","Substance Name":"Chlorozotocin","IUPAC Name":"2-{[(2-Chloroethyl)(nitroso)carbamoyl]amino}-2-deoxy-alpha-D-glucopyranose","Molecular Formula":"C9H16ClN3O7","SMILES":"OC[C@H]1O[C@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5-,6-,7-,8+/m1/s1","InChIKey":"MYBLAOJMRYYKMS-PVFLNQBWSA-N","Average Mass":313.69,"Monoisotopic Mass":313.06768}
{"CAS":"161600-01-7","Substance Name":"MCC-555","IUPAC Name":"5-({6-[(2-Fluorophenyl)methoxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione","Molecular Formula":"C21H16FNO3S","SMILES":"FC1=C(COC2=CC3=C(C=C2)C=C(CC2SC(=O)NC2=O)C=C3)C=CC=C1","InChI":"InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)","InChIKey":"PKWDZWYVIHVNKS-UHFFFAOYSA-N","Average Mass":381.42,"Monoisotopic Mass":381.08349}
{"CAS":"69770-45-2","Substance Name":"Flumethrin","IUPAC Name":"Cyano(4-fluoro-3-phenoxyphenyl)methyl 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C28H22Cl2FNO3","SMILES":"CC1(C)C(C=C(Cl)C2=CC=C(Cl)C=C2)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1","InChI":"InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3","InChIKey":"YXWCBRDRVXHABN-UHFFFAOYSA-N","Average Mass":510.39,"Monoisotopic Mass":509.09608}
{"CAS":"6066-49-5","Substance Name":"1(3H)-Isobenzofuranone, 3-butyl-","IUPAC Name":"3-Butyl-2-benzofuran-1(3H)-one","Molecular Formula":"C12H14O2","SMILES":"CCCCC1OC(=O)C2=CC=CC=C12","InChI":"InChI=1/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3","InChIKey":"HJXMNVQARNZTEE-UHFFFAOYSA-N","Average Mass":190.242,"Monoisotopic Mass":190.09938}
{"CAS":"10537-47-0","Substance Name":"Malonoben","IUPAC Name":"[(3,5-Di-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile","Molecular Formula":"C18H22N2O","SMILES":"CC(C)(C)C1=CC(C=C(C#N)C#N)=CC(=C1O)C(C)(C)C","InChI":"InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3","InChIKey":"MZOPWQKISXCCTP-UHFFFAOYSA-N","Average Mass":282.387,"Monoisotopic Mass":282.17321}
{"CAS":"3678-70-4","Substance Name":"Diphenyl-2-pyridylmethane","IUPAC Name":"2-(Diphenylmethyl)pyridine","Molecular Formula":"C18H15N","SMILES":"C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=N1","InChI":"InChI=1S/C18H15N/c1-3-9-15(10-4-1)18(16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-14,18H","InChIKey":"MMXYNKLYVRNTCK-UHFFFAOYSA-N","Average Mass":245.325,"Monoisotopic Mass":245.12045}
{"CAS":"361-37-5","Substance Name":"Methysergide","IUPAC Name":"N-[(2S)-1-Hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C21H27N3O2","SMILES":"[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO","InChI":"InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1","InChIKey":"KPJZHOPZRAFDTN-ZRGWGRIASA-N","Average Mass":353.466,"Monoisotopic Mass":353.21033}
{"CAS":"7784-35-2","Substance Name":"Arsenous trifluoride","IUPAC Name":"Arsorous trifluoride","Molecular Formula":"AsF3","SMILES":"F[As](F)F","InChI":"InChI=1S/AsF3/c2-1(3)4","InChIKey":"JCMGUODNZMETBM-UHFFFAOYSA-N","Average Mass":131.9168,"Monoisotopic Mass":131.9168}
{"CAS":"591771-91-4","Substance Name":"(8R)-8-Ethyl-4-methyl-2-(2,3,5-trichlorophenyl)-1,4,7,8-tetrahydro-5H-imidazo[2,1-i]purin-5-one hydrochloride","Molecular Formula":"C16H15Cl4N5O","SMILES":"Cl.[H][C@@]1(CC)CN2C(=N1)C1=C(N=C(N1)C1=C(Cl)C(Cl)=CC(Cl)=C1)N(C)C2=O","InChI":"InChI=1S/C16H14Cl3N5O.ClH/c1-3-8-6-24-15(20-8)12-14(23(2)16(24)25)22-13(21-12)9-4-7(17)5-10(18)11(9)19;/h4-5,8H,3,6H2,1-2H3,(H,21,22);1H/t8-;/m1./s1","InChIKey":"JUPMOTHIKGWECW-DDWIOCJRSA-N","Average Mass":435.13,"Monoisotopic Mass":433.00307}
{"CAS":"59-99-4","Substance Name":"Neostigmine","IUPAC Name":"3-[(Dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium","Molecular Formula":"C12H19N2O2","SMILES":"CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C","InChI":"InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1","InChIKey":"ALWKGYPQUAPLQC-UHFFFAOYSA-N","Average Mass":223.295,"Monoisotopic Mass":223.1441}
{"CAS":"22520-96-3","Substance Name":"Iodine fluoride (IF3)","IUPAC Name":"Trifluoro-lambda~3~-iodane","Molecular Formula":"F3I","SMILES":"F[I](F)F","InChI":"InChI=1S/F3I/c1-4(2)3","InChIKey":"VJUJMLSNVYZCDT-UHFFFAOYSA-N","Average Mass":183.89968,"Monoisotopic Mass":183.89968}
{"CAS":"554-13-2","Substance Name":"Lithium carbonate","IUPAC Name":"Dilithium carbonate","Molecular Formula":"CLi2O3","SMILES":"[Li+].[Li+].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2","InChIKey":"XGZVUEUWXADBQD-UHFFFAOYSA-L","Average Mass":73.89,"Monoisotopic Mass":74.01675}
{"CAS":"145680-48-4","Substance Name":"Viscumitol","IUPAC Name":"(1R,2S,3R,4S,5R,6S)-5,6-Dimethoxycyclohexane-1,2,3,4-tetrol","Molecular Formula":"C8H16O6","SMILES":"CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1OC","InChI":"InChI=1S/C8H16O6/c1-13-7-5(11)3(9)4(10)6(12)8(7)14-2/h3-12H,1-2H3/t3-,4+,5+,6-,7-,8+","InChIKey":"HREVPIABJKTEDU-CNVXYERZSA-N","Average Mass":208.21,"Monoisotopic Mass":208.09469}
{"CAS":"541-02-6","Substance Name":"Decamethylcyclopentasiloxane","IUPAC Name":"2,2,4,4,6,6,8,8,10,10-Decamethyl-1,3,5,7,9,2,4,6,8,10-pentoxapentasilecane","Molecular Formula":"C10H30O5Si5","SMILES":"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1","InChI":"InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","InChIKey":"XMSXQFUHVRWGNA-UHFFFAOYSA-N","Average Mass":370.77,"Monoisotopic Mass":370.09396}
{"CAS":"474-62-4","Substance Name":"Campesterol","IUPAC Name":"(24R)-Ergost-5-en-3beta-ol","Molecular Formula":"C28H48O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C","InChI":"InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1","InChIKey":"SGNBVLSWZMBQTH-PODYLUTMSA-N","Average Mass":400.691,"Monoisotopic Mass":400.37052}
{"CAS":"157013-32-6","Substance Name":"6,7-Dimethyl-2,4-di-1-pyrrolidinyl-7H-pyrrolo[2,3-d]pyrimidine","IUPAC Name":"6,7-Dimethyl-2,4-di(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine","Molecular Formula":"C16H23N5","SMILES":"CN1C(C)=CC2=C1N=C(N=C2N1CCCC1)N1CCCC1","InChI":"InChI=1S/C16H23N5/c1-12-11-13-14(19(12)2)17-16(21-9-5-6-10-21)18-15(13)20-7-3-4-8-20/h11H,3-10H2,1-2H3","InChIKey":"UADIKEUOAMACNA-UHFFFAOYSA-N","Average Mass":285.395,"Monoisotopic Mass":285.19535}
{"CAS":"1345-07-9","Substance Name":"Dibismuth trisulphide","IUPAC Name":"Bismuth(3+) sulfide (2/3)","Molecular Formula":"Bi2S3","SMILES":"[S--].[S--].[S--].[Bi+3].[Bi+3]","InChI":"InChI=1S/2Bi.3S/q2*+3;3*-2","InChIKey":"YNRGZHRFBQOYPP-UHFFFAOYSA-N","Average Mass":514.14,"Monoisotopic Mass":513.87701}
{"CAS":"170912-52-4","Substance Name":"Donitriptan","IUPAC Name":"4-[4-({[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}acetyl)piperazin-1-yl]benzonitrile","Molecular Formula":"C23H25N5O2","SMILES":"NCCC1=CNC2=C1C=C(OCC(=O)N1CCN(CC1)C1=CC=C(C=C1)C#N)C=C2","InChI":"InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2","InChIKey":"SOHCKWZVTCTQBG-UHFFFAOYSA-N","Average Mass":403.486,"Monoisotopic Mass":403.20083}
{"CAS":"895155-25-6","Substance Name":"{1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone","IUPAC Name":"{1-[(1-Methylpiperidin-2-yl)methyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone","Molecular Formula":"C23H32N2O","SMILES":"CN1CCCCC1CN1C=C(C(=O)C2C(C)(C)C2(C)C)C2=C1C=CC=C2","InChI":"InChI=1/C23H32N2O/c1-22(2)21(23(22,3)4)20(26)18-15-25(19-12-7-6-11-17(18)19)14-16-10-8-9-13-24(16)5/h6-7,11-12,15-16,21H,8-10,13-14H2,1-5H3","InChIKey":"MOBWRRIAIHYXLB-UHFFFAOYSA-N","Average Mass":352.522,"Monoisotopic Mass":352.25146}
{"CAS":"171611-77-1","Substance Name":"(6alpha)-9-Fluoro-6-methyl-3,20-dioxopregn-4-en-17-yl acetate","Molecular Formula":"C24H33FO4","SMILES":"C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]2(F)[C@@]2(C)CCC(=O)C=C12","InChI":"InChI=1S/C24H33FO4/c1-14-12-20-18-7-9-24(15(2)26,29-16(3)27)22(18,5)10-11-23(20,25)21(4)8-6-17(28)13-19(14)21/h13-14,18,20H,6-12H2,1-5H3/t14-,18-,20-,21-,22-,23+,24-/m0/s1","InChIKey":"OITYTGLRWMEVSQ-XDBMOVBSSA-N","Average Mass":404.522,"Monoisotopic Mass":404.23629}
{"CAS":"104-94-9","Substance Name":"4-Methoxybenzenamine","IUPAC Name":"4-Methoxyaniline","Molecular Formula":"C7H9NO","SMILES":"COC1=CC=C(N)C=C1","InChI":"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","InChIKey":"BHAAPTBBJKJZER-UHFFFAOYSA-N","Average Mass":123.155,"Monoisotopic Mass":123.06841}
{"CAS":"184036-34-8","Substance Name":"Sitaxentan","IUPAC Name":"N-(4-Chloro-3-methyl-1,2-oxazol-5-yl)-2-[(6-methyl-2H-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide","Molecular Formula":"C18H15ClN2O6S2","SMILES":"CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=C(C)C=C3OCOC3=C2)=C1Cl","InChI":"InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3","InChIKey":"PHWXUGHIIBDVKD-UHFFFAOYSA-N","Average Mass":454.9,"Monoisotopic Mass":454.00601}
{"CAS":"52171-85-4","Substance Name":"6,6-Dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-1,9-diol","IUPAC Name":"6,6-Dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-1,9-diol","Molecular Formula":"C20H30O3","SMILES":"CCCCCC1=CC(O)=C2C3CC(O)CCC3C(C)(C)OC2=C1","InChI":"InChI=1S/C20H30O3/c1-4-5-6-7-13-10-17(22)19-15-12-14(21)8-9-16(15)20(2,3)23-18(19)11-13/h10-11,14-16,21-22H,4-9,12H2,1-3H3","InChIKey":"AAIHVZNCFQTVCA-UHFFFAOYSA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"18422-83-8","Substance Name":"Dihydromorin","IUPAC Name":"(2R,3R)-2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O7","SMILES":"O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C=C(O)C=C1","InChI":"InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H/t14-,15+/m0/s1","InChIKey":"QIWOFDHUQPJCJF-LSDHHAIUSA-N","Average Mass":304.254,"Monoisotopic Mass":304.0583}
{"CAS":"84226-06-2","Substance Name":"N-[[(2S)-1-Ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-3-iodo-6-methoxybenzamide","IUPAC Name":"N-{[(2S)-1-Ethylpyrrolidin-2-yl]methyl}-2-hydroxy-3-iodo-6-methoxybenzamide","Molecular Formula":"C15H21IN2O3","SMILES":"CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(I)=C1O","InChI":"InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1","InChIKey":"CANPFCFJURGKAX-JTQLQIEISA-N","Average Mass":404.248,"Monoisotopic Mass":404.05969}
{"CAS":"1645-83-6","Substance Name":"1,3,3,3-Tetrafluoroprop-1-ene","IUPAC Name":"1,3,3,3-Tetrafluoroprop-1-ene","Molecular Formula":"C3H2F4","SMILES":"FC=CC(F)(F)F","InChI":"InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H","InChIKey":"CDOOAUSHHFGWSA-UHFFFAOYSA-N","Average Mass":114.043,"Monoisotopic Mass":114.00926}
{"CAS":"1189-71-5","Substance Name":"Sulfuryl chloride isocyanate","IUPAC Name":"Sulfurisocyanatidoyl chloride","Molecular Formula":"CClNO3S","SMILES":"ClS(=O)(=O)N=C=O","InChI":"InChI=1S/CClNO3S/c2-7(5,6)3-1-4","InChIKey":"WRJWRGBVPUUDLA-UHFFFAOYSA-N","Average Mass":141.53,"Monoisotopic Mass":140.92874}
{"CAS":"1477-39-0","Substance Name":"6-(Methylamino)-4,4-diphenylheptan-3-yl acetate","IUPAC Name":"6-(Methylamino)-4,4-diphenylheptan-3-yl acetate","Molecular Formula":"C22H29NO2","SMILES":"CCC(OC(C)=O)C(CC(C)NC)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3","InChIKey":"VWCUGCYZZGRKEE-UHFFFAOYSA-N","Average Mass":339.479,"Monoisotopic Mass":339.21983}
{"CAS":"36781-15-4","Substance Name":"Terbium(IV) fluoride","Molecular Formula":"F4Tb","SMILES":"[F-].[F-].[F-].[F-].[Tb+4]","InChI":"InChI=1S/4FH.Tb/h4*1H;/q;;;;+4/p-4","InChIKey":"XWMJNWMCMQWTCG-UHFFFAOYSA-J","Average Mass":234.91896,"Monoisotopic Mass":234.91896}
{"CAS":"2550-52-9","Substance Name":"Cyclohexadecanone","IUPAC Name":"Cyclohexadecanone","Molecular Formula":"C16H30O","SMILES":"O=C1CCCCCCCCCCCCCCC1","InChI":"InChI=1S/C16H30O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h1-15H2","InChIKey":"LXJDKGYSHYYKFJ-UHFFFAOYSA-N","Average Mass":238.415,"Monoisotopic Mass":238.22967}
{"CAS":"2644-64-6","Substance Name":"2,3-Bis(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate","IUPAC Name":"2,3-Bis(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate","Molecular Formula":"C40H80NO8P","SMILES":"CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC","InChI":"InChI=1/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3","InChIKey":"KILNVBDSWZSGLL-UHFFFAOYSA-N","Average Mass":734.053,"Monoisotopic Mass":733.56216}
{"CAS":"764-41-0","Substance Name":"1,4-Dichloro-2-butene","IUPAC Name":"1,4-Dichlorobut-2-ene","Molecular Formula":"C4H6Cl2","SMILES":"ClCC=CCCl","InChI":"InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2","InChIKey":"FQDIANVAWVHZIR-UHFFFAOYSA-N","Average Mass":124.99,"Monoisotopic Mass":123.98466}
{"CAS":"57-66-9","Substance Name":"Probenecid","IUPAC Name":"4-(Dipropylsulfamoyl)benzoic acid","Molecular Formula":"C13H19NO4S","SMILES":"CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)","InChIKey":"DBABZHXKTCFAPX-UHFFFAOYSA-N","Average Mass":285.36,"Monoisotopic Mass":285.10348}
{"CAS":"96829-58-2","Substance Name":"Orlistat","IUPAC Name":"(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-leucinate","Molecular Formula":"C29H53NO5","SMILES":"CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O","InChI":"InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1","InChIKey":"AHLBNYSZXLDEJQ-FWEHEUNISA-N","Average Mass":495.745,"Monoisotopic Mass":495.39237}
{"CAS":"57-55-6","Substance Name":"1,2-Propylene glycol","IUPAC Name":"Propane-1,2-diol","Molecular Formula":"C3H8O2","SMILES":"CC(O)CO","InChI":"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChIKey":"DNIAPMSPPWPWGF-UHFFFAOYSA-N","Average Mass":76.095,"Monoisotopic Mass":76.05243}
{"CAS":"124423-84-3","Substance Name":"3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-(propan-2-yl)imidazo[1,5-a]quinoxalin-4(5H)-one","IUPAC Name":"3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-(propan-2-yl)imidazo[1,5-a]quinoxalin-4(5H)-one","Molecular Formula":"C18H17N5O2","SMILES":"CC(C)N1C(=O)C2=C(N=CN2C2=CC=CC=C12)C1=NOC(=N1)C1CC1","InChI":"InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3","InChIKey":"ZGEGOFCLSWVVKG-UHFFFAOYSA-N","Average Mass":335.367,"Monoisotopic Mass":335.13822}
{"CAS":"2311-81-1","Substance Name":"Formiminotetrahydrofolic acid","Molecular Formula":"C20H24N8O6","SMILES":"NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=N)N1","InChI":"InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t12?,13-/m0/s1","InChIKey":"YCWUVLPMLLBDCU-ABLWVSNPSA-N","Average Mass":472.462,"Monoisotopic Mass":472.18188}
{"CAS":"16676-26-9","Substance Name":"Nalmexone","IUPAC Name":"3,14-Dihydroxy-17-(3-methylbut-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C21H25NO4","SMILES":"CC(C)=CCN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35","InChI":"InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1","InChIKey":"OHKCLOQPSLQCQR-MBPVOVBZSA-N","Average Mass":355.434,"Monoisotopic Mass":355.17836}
{"CAS":"59017-64-0","Substance Name":"Ioxaglic acid","IUPAC Name":"3-[(N-{3-[Acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl}glycyl)amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid","Molecular Formula":"C24H21I6N5O8","SMILES":"CNC(=O)C1=C(I)C(N(C)C(C)=O)=C(I)C(C(=O)NCC(=O)NC2=C(I)C(C(=O)NCCO)=C(I)C(C(O)=O)=C2I)=C1I","InChI":"InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)","InChIKey":"TYYBFXNZMFNZJT-UHFFFAOYSA-N","Average Mass":1268.886,"Monoisotopic Mass":1268.56583}
{"CAS":"623-42-7","Substance Name":"Methyl butyrate","IUPAC Name":"Methyl butanoate","Molecular Formula":"C5H10O2","SMILES":"CCCC(=O)OC","InChI":"InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3","InChIKey":"UUIQMZJEGPQKFD-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"158100-80-2","Substance Name":"Tetramesityldiiron"}
{"CAS":"59729-37-2","Substance Name":"Fexinidazole","IUPAC Name":"1-Methyl-2-{[4-(methylsulfanyl)phenoxy]methyl}-5-nitro-1H-imidazole","Molecular Formula":"C12H13N3O3S","SMILES":"CSC1=CC=C(OCC2=NC=C(N2C)[N+]([O-])=O)C=C1","InChI":"InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3","InChIKey":"MIWWSGDADVMLTG-UHFFFAOYSA-N","Average Mass":279.31,"Monoisotopic Mass":279.06776}
{"CAS":"26538-44-3","Substance Name":"Zearalanol","IUPAC Name":"(3S,7R)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one","Molecular Formula":"C18H26O5","SMILES":"C[C@H]1CCC[C@H](O)CCCCCC2=C(C(O)=CC(O)=C2)C(=O)O1","InChI":"InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1","InChIKey":"DWTTZBARDOXEAM-GXTWGEPZSA-N","Average Mass":322.401,"Monoisotopic Mass":322.17802}
{"CAS":"4084-27-9","Substance Name":"3-Deoxyglucosone","IUPAC Name":"3-Deoxy-D-erythro-hexos-2-ulose","Molecular Formula":"C6H10O5","SMILES":"OC[C@@H](O)[C@@H](O)CC(=O)C=O","InChI":"InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1","InChIKey":"ZGCHLOWZNKRZSN-NTSWFWBYSA-N","Average Mass":162.141,"Monoisotopic Mass":162.05282}
{"CAS":"193273-66-4","Substance Name":"Capromorelin","IUPAC Name":"(3aR)-3a-Benzyl-2-methyl-5-(2-methylalanyl-O-benzyl-D-seryl)-3-oxo-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine","Molecular Formula":"C28H35N5O4","SMILES":"CN1N=C2CCN(C[C@@]2(CC2=CC=CC=C2)C1=O)C(=O)[C@@H](COCC1=CC=CC=C1)NC(=O)C(C)(C)N","InChI":"InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1","InChIKey":"KVLLHLWBPNCVNR-SKCUWOTOSA-N","Average Mass":505.619,"Monoisotopic Mass":505.26891}
{"CAS":"86630-46-8","Substance Name":"2,7-Phenanthrenediol, 3,4-dimethoxy-","IUPAC Name":"3,4-Dimethoxyphenanthrene-2,7-diol","Molecular Formula":"C16H14O4","SMILES":"COC1=C(O)C=C2C=CC3=C(C=CC(O)=C3)C2=C1OC","InChI":"InChI=1S/C16H14O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h3-8,17-18H,1-2H3","InChIKey":"JZIYNZGPIKGKQC-UHFFFAOYSA-N","Average Mass":270.284,"Monoisotopic Mass":270.08921}
{"CAS":"63231-60-7","Substance Name":"Hydrocarbon waxes, microcrystalline"}
{"CAS":"98-96-4","Substance Name":"Pyrazinamide","IUPAC Name":"Pyrazine-2-carboxamide","Molecular Formula":"C5H5N3O","SMILES":"NC(=O)C1=NC=CN=C1","InChI":"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)","InChIKey":"IPEHBUMCGVEMRF-UHFFFAOYSA-N","Average Mass":123.115,"Monoisotopic Mass":123.04326}
{"CAS":"644-97-3","Substance Name":"Phenyl phosphorus dichloride","IUPAC Name":"Phenylphosphonous dichloride","Molecular Formula":"C6H5Cl2P","SMILES":"ClP(Cl)C1=CC=CC=C1","InChI":"InChI=1S/C6H5Cl2P/c7-9(8)6-4-2-1-3-5-6/h1-5H","InChIKey":"IMDXZWRLUZPMDH-UHFFFAOYSA-N","Average Mass":178.98,"Monoisotopic Mass":177.95059}
{"CAS":"345-92-6","Substance Name":"4,4'-Difluorobenzophenone","IUPAC Name":"Bis(4-fluorophenyl)methanone","Molecular Formula":"C13H8F2O","SMILES":"FC1=CC=C(C=C1)C(=O)C1=CC=C(F)C=C1","InChI":"InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H","InChIKey":"LSQARZALBDFYQZ-UHFFFAOYSA-N","Average Mass":218.203,"Monoisotopic Mass":218.05432}
{"CAS":"13741-18-9","Substance Name":"4,5-Dimethyl-2-(1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)phenol","IUPAC Name":"4,5-Dimethyl-2-[(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenol","Molecular Formula":"C18H26O","SMILES":"CC1=CC(O)=C(C=C1C)[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C","InChI":"InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m0/s1","InChIKey":"RNRHMQWZFJXKLZ-JCKWVBRZSA-N","Average Mass":258.405,"Monoisotopic Mass":258.19837}
{"CAS":"17243-57-1","Substance Name":"Mefenorex","IUPAC Name":"3-Chloro-N-(1-phenylpropan-2-yl)propan-1-amine","Molecular Formula":"C12H18ClN","SMILES":"CC(CC1=CC=CC=C1)NCCCCl","InChI":"InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3","InChIKey":"XXVROGAVTTXONC-UHFFFAOYSA-N","Average Mass":211.73,"Monoisotopic Mass":211.11278}
{"CAS":"99552-34-8","Substance Name":"Calcium erythorbate","IUPAC Name":"Calcium bis{(5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-olate} (non-preferred name)","Molecular Formula":"C12H14CaO12","SMILES":"[Ca++].OC[C@@H](O)[C@H]1OC(=O)C([O-])=C1O.OC[C@@H](O)[C@H]1OC(=O)C([O-])=C1O","InChI":"InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5-;/m11./s1","InChIKey":"BLORRZQTHNGFTI-ZQGCMTCUSA-L","Average Mass":390.31,"Monoisotopic Mass":390.01112}
{"CAS":"67016-28-8","Substance Name":"Magnesium nickel hydride"}
{"CAS":"31363-74-3","Substance Name":"5,7-Dihydroxytryptamine","IUPAC Name":"3-(2-Aminoethyl)-1H-indole-5,7-diol","Molecular Formula":"C10H12N2O2","SMILES":"NCCC1=CNC2=C(O)C=C(O)C=C12","InChI":"InChI=1S/C10H12N2O2/c11-2-1-6-5-12-10-8(6)3-7(13)4-9(10)14/h3-5,12-14H,1-2,11H2","InChIKey":"LXWHQTNFZDTKBH-UHFFFAOYSA-N","Average Mass":192.218,"Monoisotopic Mass":192.08988}
{"CAS":"12254-68-1","Substance Name":"Argon(1+), hydro-","Molecular Formula":"ArH","SMILES":"[Ar++][H-]","InChI":"InChI=1S/ArH/h1H/q+1","InChIKey":"TVQSUVFYDVJWLI-UHFFFAOYSA-N","Average Mass":40.955,"Monoisotopic Mass":40.96966}
{"CAS":"12007-60-2","Substance Name":"Lithium tetraborate (Li2B4O7)"}
{"CAS":"15585-86-1","Substance Name":"Cyprodenate [INN:DCF]","IUPAC Name":"2-(Dimethylamino)ethyl 3-cyclohexylpropanoate","Molecular Formula":"C13H25NO2","SMILES":"CN(C)CCOC(=O)CCC1CCCCC1","InChI":"InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3","InChIKey":"MPOYJPINNSIHAK-UHFFFAOYSA-N","Average Mass":227.348,"Monoisotopic Mass":227.18853}
{"CAS":"98-02-2","Substance Name":"2-Furylmethanethiol","IUPAC Name":"(Furan-2-yl)methanethiol","Molecular Formula":"C5H6OS","SMILES":"SCC1=CC=CO1","InChI":"InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2","InChIKey":"ZFFTZDQKIXPDAF-UHFFFAOYSA-N","Average Mass":114.16,"Monoisotopic Mass":114.01394}
{"CAS":"13987-01-4","Substance Name":"Propylene trimer"}
{"CAS":"109-80-8","Substance Name":"1,3-Propanedithiol","IUPAC Name":"Propane-1,3-dithiol","Molecular Formula":"C3H8S2","SMILES":"SCCCS","InChI":"InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2","InChIKey":"ZJLMKPKYJBQJNH-UHFFFAOYSA-N","Average Mass":108.22,"Monoisotopic Mass":108.00674}
{"CAS":"15825-24-8","Substance Name":"Ruthenium nitrate [Ru(NO3)3]","IUPAC Name":"Ruthenium(3+) trinitrate","Molecular Formula":"N3O9Ru","SMILES":"[Ru+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/3NO3.Ru/c3*2-1(3)4;/q3*-1;+3","InChIKey":"GTCKPGDAPXUISX-UHFFFAOYSA-N","Average Mass":287.08,"Monoisotopic Mass":287.8678}
{"CAS":"35465-57-7","Substance Name":"Uroporphyrinogen"}
{"CAS":"15579-17-6","Substance Name":"Trithionate","IUPAC Name":"Thiodisulfate","Molecular Formula":"O6S3","SMILES":"[O-]S(=O)(=O)SS([O-])(=O)=O","InChI":"InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2","InChIKey":"KRURGYOKPVLRHQ-UHFFFAOYSA-L","Average Mass":192.18,"Monoisotopic Mass":191.8868}
{"CAS":"7789-29-9","Substance Name":"Potassium fluoride (K(HF2)​)","IUPAC Name":"Potassium fluoride--hydrogen fluoride (1/1/1)","Molecular Formula":"F2HK","SMILES":"[F-].[K+].F[H]","InChI":"InChI=1S/2FH.K/h2*1H;/q;;+1/p-1","InChIKey":"VBKNTGMWIPUCRF-UHFFFAOYSA-M","Average Mass":78.103,"Monoisotopic Mass":77.96834}
{"CAS":"NOCAS_1336265","Substance Name":"Malacidin A","Molecular Formula":"C56H88N12O20","SMILES":"CC(C)CC\\C=C/C=C/C(=O)N[C@H](C(C)C(O)=O)C(=O)N[C@@H]1C(C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC1=O)C(C)C)C(O)C(O)=O)C(C)C(O)=O)C(C)C","InChI":"InChI=1/C56H88N12O20/c1-25(2)17-13-11-12-14-19-35(69)62-40(29(8)54(83)84)50(79)66-42-31(10)59-47(76)34-21-28(7)24-68(34)53(82)39(27(5)6)65-49(78)41(30(9)55(85)86)63-36(70)23-58-45(74)33(22-37(71)72)61-52(81)43(44(73)56(87)88)67-46(75)32(18-15-16-20-57)60-48(77)38(26(3)4)64-51(42)80/h11-12,14,19,25-34,38-44,73H,13,15-18,20-24,57H2,1-10H3,(H,58,74)(H,59,76)(H,60,77)(H,61,81)(H,62,69)(H,63,70)(H,64,80)(H,65,78)(H,66,79)(H,67,75)(H,71,72)(H,83,84)(H,85,86)(H,87,88)/b12-11-,19-14+/t28-,29?,30?,31?,32+,33+,34-,38-,39+,40+,41-,42+,43+,44?/s2","InChIKey":"USNOUEMKNKRWQT-QBIWFDQONA-N","Average Mass":1249.384,"Monoisotopic Mass":1248.62378}
{"CAS":"709-55-7","Substance Name":"Etilefrine","IUPAC Name":"3-[2-(Ethylamino)-1-hydroxyethyl]phenol","Molecular Formula":"C10H15NO2","SMILES":"CCNCC(O)C1=CC=CC(O)=C1","InChI":"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3","InChIKey":"SQVIAVUSQAWMKL-UHFFFAOYSA-N","Average Mass":181.235,"Monoisotopic Mass":181.11028}
{"CAS":"624-92-0","Substance Name":"Methyl disulfide","IUPAC Name":"(Methyldisulfanyl)methane","Molecular Formula":"C2H6S2","SMILES":"CSSC","InChI":"InChI=1S/C2H6S2/c1-3-4-2/h1-2H3","InChIKey":"WQOXQRCZOLPYPM-UHFFFAOYSA-N","Average Mass":94.19,"Monoisotopic Mass":93.99109}
{"CAS":"7790-76-3","Substance Name":"Calcium pyrophosphate","IUPAC Name":"Dicalcium diphosphate","Molecular Formula":"Ca2O7P2","SMILES":"[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O","InChI":"InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4","InChIKey":"JUNWLZAGQLJVLR-UHFFFAOYSA-J","Average Mass":254.097,"Monoisotopic Mass":253.83711}
{"CAS":"14986-60-8","Substance Name":"3-Fluorotriaza-1,2-dien-2-ium-1-ide","IUPAC Name":"3-Fluorotriaza-1,2-dien-2-ium-1-ide","Molecular Formula":"FN3","SMILES":"FN=[N+]=[N-]","InChI":"InChI=1S/FN3/c1-3-4-2","InChIKey":"AJXWEJAGUZJGRI-UHFFFAOYSA-N","Average Mass":61.019,"Monoisotopic Mass":61.00762}
{"CAS":"696-28-6","Substance Name":"Phenyl dichloroarsine","IUPAC Name":"Phenylarsonous dichloride","Molecular Formula":"C6H5AsCl2","SMILES":"Cl[As](Cl)C1=CC=CC=C1","InChI":"InChI=1S/C6H5AsCl2/c8-7(9)6-4-2-1-3-5-6/h1-5H","InChIKey":"UDHDFEGCOJAVRE-UHFFFAOYSA-N","Average Mass":222.93,"Monoisotopic Mass":221.89843}
{"CAS":"35795-16-5","Substance Name":"Trimazosin","IUPAC Name":"2-Hydroxy-2-methylpropyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate","Molecular Formula":"C20H29N5O6","SMILES":"COC1=C(OC)C(OC)=C2N=C(N=C(N)C2=C1)N1CCN(CC1)C(=O)OCC(C)(C)O","InChI":"InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)","InChIKey":"YNZXWQJZEDLQEG-UHFFFAOYSA-N","Average Mass":435.481,"Monoisotopic Mass":435.21178}
{"CAS":"53678-77-6","Substance Name":"Acetylmuramyl-alanyl-isoglutamine","IUPAC Name":"(4R,5R,7R,10S,13R)-13-Carbamoyl-4-formyl-7,10-dimethyl-2,8,11-trioxo-5-[(1R,2R)-1,2,3-trihydroxypropyl]-6-oxa-3,9,12-triazahexadecan-16-oic acid (non-preferred name)","Molecular Formula":"C19H32N4O11","SMILES":"C[C@H](NC(=O)[C@@H](C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(=O)N[C@H](CCC(O)=O)C(N)=O","InChI":"InChI=1S/C19H32N4O11/c1-8(18(32)23-11(17(20)31)4-5-14(28)29)21-19(33)9(2)34-16(15(30)13(27)7-25)12(6-24)22-10(3)26/h6,8-9,11-13,15-16,25,27,30H,4-5,7H2,1-3H3,(H2,20,31)(H,21,33)(H,22,26)(H,23,32)(H,28,29)/t8-,9+,11+,12-,13+,15+,16+/m0/s1","InChIKey":"MEJOVVKHFORGKW-HOMBLFBHSA-N","Average Mass":492.482,"Monoisotopic Mass":492.20676}
{"CAS":"1333-86-4","Substance Name":"Carbon black"}
{"CAS":"18830-99-4","Substance Name":"Californidine","IUPAC Name":"(1S,12S)-23,23-Dimethyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.0~2,10~.0~4,8~.0~13,21~.0~15,19~]tricosa-2(10),3,8,13(21),14,19-hexaen-23-ium (non-preferred name)","Molecular Formula":"C20H20NO4","SMILES":"[H][C@]12CC3=C(C=C4OCOC4=C3)[C@]([H])(CC3=CC4=C(OCO4)C=C13)[N+]2(C)C","InChI":"InChI=1S/C20H20NO4/c1-21(2)15-3-11-5-17-19(24-9-22-17)7-13(11)16(21)4-12-6-18-20(8-14(12)15)25-10-23-18/h5-8,15-16H,3-4,9-10H2,1-2H3/q+1/t15-,16-/m0/s1","InChIKey":"HFYKETHYKFKFQE-HOTGVXAUSA-N","Average Mass":338.382,"Monoisotopic Mass":338.13869}
{"CAS":"NOCAS_1045686","Substance Name":"Propidium monoazide","Molecular Formula":"C27H32N6","SMILES":"[H]N([H])C1=CC2=[N+](CCC[N+](C)(CC)CC)C(C3=CC=CC=C3)=C3C=C(C=CC3=C2C=C1)N=[N+]=[N-]","InChI":"InChI=1S/C27H31N6/c1-4-33(3,5-2)17-9-16-32-26-18-21(28)12-14-24(26)23-15-13-22(30-31-29)19-25(23)27(32)20-10-7-6-8-11-20/h6-8,10-15,18-19,28H,4-5,9,16-17H2,1-3H3/q+1/p+1","InChIKey":"DXHWIAMGTKXUEA-UHFFFAOYSA-O","Average Mass":440.594,"Monoisotopic Mass":440.26775}
{"CAS":"57-67-0","Substance Name":"Sulfaguanidine","IUPAC Name":"4-Amino-N-carbamimidoylbenzene-1-sulfonamide","Molecular Formula":"C7H10N4O2S","SMILES":"NC(=N)NS(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)","InChIKey":"BRBKOPJOKNSWSG-UHFFFAOYSA-N","Average Mass":214.24,"Monoisotopic Mass":214.05245}
{"CAS":"34552-84-6","Substance Name":"Isoxicam","IUPAC Name":"4-Hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazine-3-carboxamide","Molecular Formula":"C14H13N3O5S","SMILES":"CN1C(C(=O)NC2=NOC(C)=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O","InChI":"InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)","InChIKey":"YYUAYBYLJSNDCX-UHFFFAOYSA-N","Average Mass":335.33,"Monoisotopic Mass":335.05759}
{"CAS":"31036-80-3","Substance Name":"Lofexidine","IUPAC Name":"2-[1-(2,6-Dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole","Molecular Formula":"C11H12Cl2N2O","SMILES":"CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1","InChI":"InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)","InChIKey":"KSMAGQUYOIHWFS-UHFFFAOYSA-N","Average Mass":259.13,"Monoisotopic Mass":258.03267}
{"CAS":"85006-82-2","Substance Name":"Rimorphin"}
{"CAS":"37691-11-5","Substance Name":"Antipain","IUPAC Name":"N~2~-{[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}-L-arginyl-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-L-valinamide","Molecular Formula":"C27H44N10O6","SMILES":"[H][C@@](CCCNC(N)=N)(NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CCCNC(N)=N)NC(=O)N[C@@]([H])(CC1=CC=CC=C1)C(O)=O)C(C)C)C=O","InChI":"InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1","InChIKey":"SDNYTAYICBFYFH-TUFLPTIASA-N","Average Mass":604.713,"Monoisotopic Mass":604.34453}
{"CAS":"26144-38-7","Substance Name":"Progesterone dioxime","Molecular Formula":"C21H32N2O2","SMILES":"CC(=NO)[C@H]1CCC2[C@@H]3CCC4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=NO","InChI":"InChI=1S/C21H32N2O2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23-25)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,24-25H,4-11H2,1-3H3/t16-,17+,18?,19-,20-,21+/m0/s1","InChIKey":"JKENIRSEIALBGX-SNBSJMDRSA-N","Average Mass":344.499,"Monoisotopic Mass":344.24638}
{"CAS":"1162664-57-4","Substance Name":"Brutieridin","Molecular Formula":"C34H42O19","SMILES":"[H][C@]1(COC(=O)CC(C)(O)CC(O)=O)O[C@@]([H])(OC2=CC(O)=C3C(=O)C[C@]([H])(OC3=C2)C2=CC(O)=C(OC)C=C2)[C@]([H])(O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C34H42O19/c1-13-26(41)28(43)30(45)32(49-13)53-31-29(44)27(42)22(12-48-24(40)11-34(2,46)10-23(38)39)52-33(31)50-15-7-17(36)25-18(37)9-20(51-21(25)8-15)14-4-5-19(47-3)16(35)6-14/h4-8,13,20,22,26-33,35-36,41-46H,9-12H2,1-3H3,(H,38,39)/t13-,20-,22+,26-,27+,28+,29-,30+,31+,32-,33+,34?/m0/s1","InChIKey":"SHCWOSSXLGIQEQ-CZFUJNBSSA-N","Average Mass":754.691,"Monoisotopic Mass":754.23203}
{"CAS":"502-54-5","Substance Name":"2,3-Dihydroxypropyl octanoate","IUPAC Name":"2,3-Dihydroxypropyl octanoate","Molecular Formula":"C11H22O4","SMILES":"CCCCCCCC(=O)OCC(O)CO","InChI":"InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3","InChIKey":"GHBFNMLVSPCDGN-UHFFFAOYSA-N","Average Mass":218.293,"Monoisotopic Mass":218.15181}
{"CAS":"126-00-1","Substance Name":"4,4-Bis(4-hydroxyphenyl)valeric acid","IUPAC Name":"4,4-Bis(4-hydroxyphenyl)pentanoic acid","Molecular Formula":"C17H18O4","SMILES":"CC(CCC(O)=O)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)","InChIKey":"VKOUCJUTMGHNOR-UHFFFAOYSA-N","Average Mass":286.327,"Monoisotopic Mass":286.12051}
{"CAS":"134-58-7","Substance Name":"8-Azaguanine","IUPAC Name":"5-Amino-1,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one","Molecular Formula":"C4H4N6O","SMILES":"NC1=NC2=C(NN=N2)C(=O)N1","InChI":"InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)","InChIKey":"LPXQRXLUHJKZIE-UHFFFAOYSA-N","Average Mass":152.117,"Monoisotopic Mass":152.04466}
{"CAS":"467-04-9","Substance Name":"Oripavine","IUPAC Name":"6-Methoxy-17-methyl-5alpha-6,7,8,14-tetradehydro-4,5-epoxymorphinan-3-ol","Molecular Formula":"C18H19NO3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)C1=CC=C2OC","InChI":"InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1","InChIKey":"ZKLXUUYLEHCAMF-UUWFMWQGSA-N","Average Mass":297.354,"Monoisotopic Mass":297.13649}
{"CAS":"16214-27-0","Substance Name":"1,2-Indandione","IUPAC Name":"1H-Indene-1,2(3H)-dione","Molecular Formula":"C9H6O2","SMILES":"O=C1CC2=CC=CC=C2C1=O","InChI":"InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2","InChIKey":"WFFZGYRTVIPBFN-UHFFFAOYSA-N","Average Mass":146.145,"Monoisotopic Mass":146.03678}
{"CAS":"3983-19-5","Substance Name":"Calcium bicarbonate","IUPAC Name":"Calcium bis(hydrogen carbonate)","Molecular Formula":"C2H2CaO6","SMILES":"[Ca++].OC([O-])=O.OC([O-])=O","InChI":"InChI=1S/2CH2O3.Ca/c2*2-1(3)4;/h2*(H2,2,3,4);/q;;+2/p-2","InChIKey":"NKWPZUCBCARRDP-UHFFFAOYSA-L","Average Mass":162.11,"Monoisotopic Mass":161.94773}
{"CAS":"141556-42-5","Substance Name":"IMes","IUPAC Name":"1,3-Bis(2,4,6-trimethylphenyl)-1H-imidazol-3-ium-2-ide","Molecular Formula":"C21H24N2","SMILES":"CC1=CC(C)=C(N2C=C[N+](=[C-]2)C2=C(C)C=C(C)C=C2C)C(C)=C1","InChI":"InChI=1S/C21H24N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h7-12H,1-6H3","InChIKey":"JCYWCSGERIELPG-UHFFFAOYSA-N","Average Mass":304.437,"Monoisotopic Mass":304.19395}
{"CAS":"9000-30-0","Substance Name":"alpha-D-Galactopyrano-beta-D-mannopyranan"}
{"CAS":"808-24-2","Substance Name":"Nicodicodine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6alpha-yl pyridine-3-carboxylate","Molecular Formula":"C24H26N2O4","SMILES":"COC1=C2O[C@H]3[C@H](CC[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C)OC(=O)C1=CN=CC=C1","InChI":"InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1","InChIKey":"GTGRMWCOZHEYRL-MJFIPZRTSA-N","Average Mass":406.482,"Monoisotopic Mass":406.18926}
{"CAS":"754-91-6","Substance Name":"Perfluorooctanesulfonamide","IUPAC Name":"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonamide","Molecular Formula":"C8H2F17NO2S","SMILES":"NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)","InChIKey":"RRRXPPIDPYTNJG-UHFFFAOYSA-N","Average Mass":499.14,"Monoisotopic Mass":498.95348}
{"CAS":"205881-86-3","Substance Name":"6-Fluoro-2,9-dihydro-9-methyl-2-phenyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrido[3,4-b]indol-1-one","Molecular Formula":"C23H20FN3O2","SMILES":"CN1C2=CC=C(F)C=C2C2=C1C(=O)N(C=C2C(=O)N1CCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C23H20FN3O2/c1-25-19-10-9-15(24)13-17(19)20-18(22(28)26-11-5-6-12-26)14-27(23(29)21(20)25)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3","InChIKey":"QQWHWWDIFGNCLV-UHFFFAOYSA-N","Average Mass":389.43,"Monoisotopic Mass":389.15395}
{"CAS":"31356-94-2","Substance Name":"8-Bromoguanosine 3',5'-cyclic monophosphate","IUPAC Name":"2-Amino-8-bromo-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one","Molecular Formula":"C10H11BrN5O7P","SMILES":"NC1=NC2=C(N=C(Br)N2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1","InChI":"InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1","InChIKey":"YUFCOOWNNHGGOD-UMMCILCDSA-N","Average Mass":424.104,"Monoisotopic Mass":422.95795}
{"CAS":"21209-39-2","Substance Name":"Enduracididine","Molecular Formula":"C6H12N4O2","SMILES":"N[C@@H](C[C@@H]1CNC(N)=N1)C(O)=O","InChI":"InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1","InChIKey":"VFXRPXBQCNHQRQ-DMTCNVIQSA-N","Average Mass":172.188,"Monoisotopic Mass":172.09603}
{"CAS":"602-65-3","Substance Name":"9,10-Anthracenedione, 1,2,7-trihydroxy-","IUPAC Name":"1,2,7-Trihydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O5","SMILES":"OC1=CC2=C(C=C1)C(=O)C1=C(C(O)=C(O)C=C1)C2=O","InChI":"InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H","InChIKey":"WNHUAWNEKMITEW-UHFFFAOYSA-N","Average Mass":256.213,"Monoisotopic Mass":256.03717}
{"CAS":"22609-73-0","Substance Name":"Niludipine","IUPAC Name":"Bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C25H34N2O8","SMILES":"CCCOCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCOCCC","InChI":"InChI=1S/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3","InChIKey":"VZWXXKDFACOXNT-UHFFFAOYSA-N","Average Mass":490.553,"Monoisotopic Mass":490.23152}
{"CAS":"15972-60-8","Substance Name":"Alachlor","IUPAC Name":"2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide","Molecular Formula":"C14H20ClNO2","SMILES":"CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl","InChI":"InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3","InChIKey":"XCSGPAVHZFQHGE-UHFFFAOYSA-N","Average Mass":269.77,"Monoisotopic Mass":269.11826}
{"CAS":"12256-37-0","Substance Name":"Caesium - gold (1:1)","Molecular Formula":"AuCs","SMILES":"[CsH].[Au]","InChI":"InChI=1S/Au.Cs","InChIKey":"COOMJVRPVOQALF-UHFFFAOYSA-N","Average Mass":329.87202,"Monoisotopic Mass":329.87202}
{"CAS":"1058137-23-7","Substance Name":"Lucitanib","IUPAC Name":"6-({7-[(1-Aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide","Molecular Formula":"C26H25N3O4","SMILES":"CNC(=O)C1=CC=CC2=C1C=CC(OC1=C3C=C(OC)C(OCC4(N)CC4)=CC3=NC=C1)=C2","InChI":"InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)","InChIKey":"CUDVHEFYRIWYQD-UHFFFAOYSA-N","Average Mass":443.503,"Monoisotopic Mass":443.18451}
{"CAS":"1330-43-4","Substance Name":"Sodium tetraborate (Na2B4O7)"}
{"CAS":"301-04-2","Substance Name":"Lead(II) acetate","Molecular Formula":"C4H6O4Pb","SMILES":"[Pb++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Pb/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"GUWSLQUAAYEZAF-UHFFFAOYSA-L","Average Mass":325.3,"Monoisotopic Mass":326.00326}
{"CAS":"90-04-0","Substance Name":"2-Anisidine","IUPAC Name":"2-Methoxyaniline","Molecular Formula":"C7H9NO","SMILES":"COC1=CC=CC=C1N","InChI":"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","InChIKey":"VMPITZXILSNTON-UHFFFAOYSA-N","Average Mass":123.155,"Monoisotopic Mass":123.06841}
{"CAS":"25339-53-1","Substance Name":"Decene"}
{"CAS":"173933-40-9","Substance Name":"Hispolon","Molecular Formula":"C12H12O4","SMILES":"CC(=O)\\C=C(/O)\\C=C\\C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C12H12O4/c1-8(13)6-10(14)4-2-9-3-5-11(15)12(16)7-9/h2-7,14-16H,1H3/b4-2+,10-6-","InChIKey":"QDVIEIMMEUCFMW-QXYPORFMSA-N","Average Mass":220.224,"Monoisotopic Mass":220.07356}
{"CAS":"68567-30-6","Substance Name":"Solpecainol","IUPAC Name":"(1R,2S)-2-{[(2S)-1-Phenoxypropan-2-yl]amino}-1-phenylpropane-1,3-diol","Molecular Formula":"C18H23NO3","SMILES":"C[C@@H](COC1=CC=CC=C1)N[C@@H](CO)[C@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3/t14-,17-,18+/m0/s1","InChIKey":"DQAFKLGCFBLEOM-JCGIZDLHSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"112726-66-6","Substance Name":"Benocyclidine","IUPAC Name":"1-[1-(1-Benzothiophen-2-yl)cyclohexyl]piperidine","Molecular Formula":"C19H25NS","SMILES":"C1CCN(CC1)C1(CCCCC1)C1=CC2=CC=CC=C2S1","InChI":"InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2","InChIKey":"RGSVXQJPSWZXOP-UHFFFAOYSA-N","Average Mass":299.48,"Monoisotopic Mass":299.17077}
{"CAS":"746540-82-9","Substance Name":"2-(Ethylamino)-1-(4-methylphenyl)-1-pentanone","Molecular Formula":"C14H21NO","SMILES":"CCCC(NCC)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C14H21NO/c1-4-6-13(15-5-2)14(16)12-9-7-11(3)8-10-12/h7-10,13,15H,4-6H2,1-3H3","InChIKey":"IKIANZXWCBSIGA-UHFFFAOYSA-N","Average Mass":219.328,"Monoisotopic Mass":219.16231}
{"CAS":"1716-12-7","Substance Name":"Sodium 4-phenylbutyrate","IUPAC Name":"Sodium 4-phenylbutanoate","Molecular Formula":"C10H11NaO2","SMILES":"[Na+].[O-]C(=O)CCCC1=CC=CC=C1","InChI":"InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1","InChIKey":"VPZRWNZGLKXFOE-UHFFFAOYSA-M","Average Mass":186.186,"Monoisotopic Mass":186.06567}
{"CAS":"NOCAS_1336220","Substance Name":"Uranium hexoxide","Molecular Formula":"O6U","SMILES":"O=[U](=O)(=O)(=O)(=O)=O","InChI":"InChI=1S/6O.U","InChIKey":"LOXQZMJDQSSDDQ-UHFFFAOYSA-N","Average Mass":334.023,"Monoisotopic Mass":334.02028}
{"CAS":"12030-49-8","Substance Name":"Iridium oxide","IUPAC Name":"Bis(oxido)iridium","Molecular Formula":"IrO2","SMILES":"O=[Ir]=O","InChI":"InChI=1S/Ir.2O","InChIKey":"HTXDPTMKBJXEOW-UHFFFAOYSA-N","Average Mass":224.215,"Monoisotopic Mass":224.95275}
{"CAS":"60-79-7","Substance Name":"Ergometrine","IUPAC Name":"N-[(2S)-1-Hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C19H23N3O2","SMILES":"C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1","InChI":"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1","InChIKey":"WVVSZNPYNCNODU-XTQGRXLLSA-N","Average Mass":325.412,"Monoisotopic Mass":325.17903}
{"CAS":"845959-50-4","Substance Name":"Mitoquinone mesylate","IUPAC Name":"[10-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl](triphenyl)phosphanium methanesulfonate","Molecular Formula":"C38H47O7PS","SMILES":"CS([O-])(=O)=O.COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C(C)C1=O","InChI":"InChI=1S/C37H44O4P.CH4O3S/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32;1-5(2,3)4/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1","InChIKey":"GVZFUVXPTPGOQT-UHFFFAOYSA-M","Average Mass":678.82,"Monoisotopic Mass":678.27801}
{"CAS":"72-14-0","Substance Name":"Sulfathiazole","IUPAC Name":"4-Amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide","Molecular Formula":"C9H9N3O2S2","SMILES":"NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1","InChI":"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)","InChIKey":"JNMRHUJNCSQMMB-UHFFFAOYSA-N","Average Mass":255.31,"Monoisotopic Mass":255.01362}
{"CAS":"133-32-4","Substance Name":"Indole-3-butyric acid","IUPAC Name":"4-(1H-Indol-3-yl)butanoic acid","Molecular Formula":"C12H13NO2","SMILES":"OC(=O)CCCC1=CNC2=C1C=CC=C2","InChI":"InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)","InChIKey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","Average Mass":203.241,"Monoisotopic Mass":203.09463}
{"CAS":"4954-06-7","Substance Name":"20-Oxopregna-3,5-dien-3-yl acetate","IUPAC Name":"20-Oxopregna-3,5-dien-3-yl acetate","Molecular Formula":"C23H32O3","SMILES":"CC(=O)OC1=CC2=CCC3C4CCC(C(C)=O)C4(C)CCC3C2(C)CC1","InChI":"InChI=1/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,13,18-21H,6-12H2,1-4H3","InChIKey":"YIPYJRPRHUJJDP-UHFFFAOYSA-N","Average Mass":356.506,"Monoisotopic Mass":356.23514}
{"CAS":"224790-70-9","Substance Name":"Cloflubicyne","IUPAC Name":"5,6-Dichloro-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile","Molecular Formula":"C11H6Cl2F6N2","SMILES":"FC(F)(F)C1(C2CC(C(Cl)C2Cl)C1(C#N)C#N)C(F)(F)F","InChI":"InChI=1S/C11H6Cl2F6N2/c12-6-4-1-5(7(6)13)9(10(14,15)16,11(17,18)19)8(4,2-20)3-21/h4-7H,1H2","InChIKey":"NTESZNJQNKSALM-UHFFFAOYSA-N","Average Mass":351.07,"Monoisotopic Mass":349.98122}
{"CAS":"111-60-4","Substance Name":"2-Hydroxyethyl octadecanoate","IUPAC Name":"2-Hydroxyethyl octadecanoate","Molecular Formula":"C20H40O3","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OCCO","InChI":"InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3","InChIKey":"RFVNOJDQRGSOEL-UHFFFAOYSA-N","Average Mass":328.537,"Monoisotopic Mass":328.29775}
{"CAS":"1392116-14-1","Substance Name":"JD5037","Molecular Formula":"C27H27Cl2N5O3S","SMILES":"CC(C)[C@H](\\N=C(\\NS(=O)(=O)C1=CC=C(Cl)C=C1)N1C[C@@H](C(=N1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1)C(N)=O","InChI":"InChI=1/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24+/s2","InChIKey":"GTCSIQFTNPTSLO-UIYJTSPENA-N","Average Mass":572.51,"Monoisotopic Mass":571.12117}
{"CAS":"137530-41-7","Substance Name":"(+)-2′-Deoxy-3′-thia-5-fluorocytidine","IUPAC Name":"4-Amino-5-fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one","Molecular Formula":"C8H10FN3O3S","SMILES":"NC1=NC(=O)N(C=C1F)[C@H]1CS[C@@H](CO)O1","InChI":"InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m1/s1","InChIKey":"XQSPYNMVSIKCOC-RITPCOANSA-N","Average Mass":247.24,"Monoisotopic Mass":247.04269}
{"CAS":"31576-40-6","Substance Name":"Osmium pentafluoride","Molecular Formula":"F5Os","SMILES":"F[Os](F)(F)(F)F","InChI":"InChI=1S/5FH.Os/h5*1H;/q;;;;;+5/p-5","InChIKey":"RFWLPKSDISVSGM-UHFFFAOYSA-I","Average Mass":285.22,"Monoisotopic Mass":286.9535}
{"CAS":"16887-00-6","Substance Name":"Chloride","IUPAC Name":"Chloride","Molecular Formula":"Cl","SMILES":"[Cl-]","InChI":"InChI=1S/ClH/h1H/p-1","InChIKey":"VEXZGXHMUGYJMC-UHFFFAOYSA-M","Average Mass":35.45,"Monoisotopic Mass":34.9694}
{"CAS":"19825-63-9","Substance Name":"Pirnabine","IUPAC Name":"3,6,6,9-Tetramethyl-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-yl acetate","Molecular Formula":"C19H24O3","SMILES":"CC1CCC2=C(C1)C1=C(OC(C)=O)C=C(C)C=C1OC2(C)C","InChI":"InChI=1/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3","InChIKey":"AADNQNOXNWEYHS-UHFFFAOYSA-N","Average Mass":300.398,"Monoisotopic Mass":300.17255}
{"CAS":"134507-62-3","Substance Name":"Methyl (1R,2R,3S,5S)-3-[(4-fluorobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","IUPAC Name":"Methyl (1R,2R,3S,5S)-3-[(4-fluorobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C17H20FNO4","SMILES":"[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=C(F)C=C1)C(=O)OC)N2C","InChI":"InChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15+/m0/s1","InChIKey":"JRPRINGETIYVSV-LJISPDSOSA-N","Average Mass":321.348,"Monoisotopic Mass":321.13764}
{"CAS":"474-68-0","Substance Name":"Episterol","IUPAC Name":"5alpha-Ergosta-7,24(28)-dien-3beta-ol","Molecular Formula":"C28H46O","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C","InChI":"InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1","InChIKey":"BTCAEOLDEYPGGE-JVAZTMFWSA-N","Average Mass":398.675,"Monoisotopic Mass":398.35487}
{"CAS":"23550-45-0","Substance Name":"sulfur dimer","Molecular Formula":"S2","SMILES":"S=S","InChI":"InChI=1S/S2/c1-2","InChIKey":"MAHNFPMIPQKPPI-UHFFFAOYSA-N","Average Mass":64.12,"Monoisotopic Mass":63.94414}
{"CAS":"1454-85-9","Substance Name":"Heptadecan-1-ol","IUPAC Name":"Heptadecan-1-ol","Molecular Formula":"C17H36O","SMILES":"CCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3","InChIKey":"GOQYKNQRPGWPLP-UHFFFAOYSA-N","Average Mass":256.474,"Monoisotopic Mass":256.27662}
{"CAS":"170230-39-4","Substance Name":"N-[3-[2-(Dimethylamino)ethoxy]-4-methoxyphenyl]-2′-methyl-4′-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1′-biphenyl]-4-carboxamide","IUPAC Name":"N-{3-[2-(Dimethylamino)ethoxy]-4-methoxyphenyl}-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-carboxamide","Molecular Formula":"C28H30N4O4","SMILES":"COC1=C(OCCN(C)C)C=C(NC(=O)C2=CC=C(C=C2)C2=CC=C(C=C2C)C2=NOC(C)=N2)C=C1","InChI":"InChI=1S/C28H30N4O4/c1-18-16-22(27-29-19(2)36-31-27)10-12-24(18)20-6-8-21(9-7-20)28(33)30-23-11-13-25(34-5)26(17-23)35-15-14-32(3)4/h6-13,16-17H,14-15H2,1-5H3,(H,30,33)","InChIKey":"JRNUKVFYILMMLX-UHFFFAOYSA-N","Average Mass":486.572,"Monoisotopic Mass":486.2267}
{"CAS":"36888-99-0","Substance Name":"C.I. Pigment Yellow 139","IUPAC Name":"5,5'-(1H-Isoindole-1,3(2H)-diylidene)di(1,3-diazinane-2,4,6-trione)","Molecular Formula":"C16H9N5O6","SMILES":"O=C1NC(=O)C(=C2NC(C3=CC=CC=C23)=C2C(=O)NC(=O)NC2=O)C(=O)N1","InChI":"InChI=1S/C16H9N5O6/c22-11-7(12(23)19-15(26)18-11)9-5-3-1-2-4-6(5)10(17-9)8-13(24)20-16(27)21-14(8)25/h1-4,17H,(H2,18,19,22,23,26)(H2,20,21,24,25,27)","InChIKey":"JSBMGPVJAADXIZ-UHFFFAOYSA-N","Average Mass":367.277,"Monoisotopic Mass":367.05528}
{"CAS":"33171-05-0","Substance Name":"Bisdemethoxycurcumin","IUPAC Name":"(1E,6E)-1,7-Bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione","Molecular Formula":"C19H16O4","SMILES":"OC1=CC=C(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+","InChIKey":"PREBVFJICNPEKM-YDWXAUTNSA-N","Average Mass":308.333,"Monoisotopic Mass":308.10486}
{"CAS":"14646-16-3","Substance Name":"Erbium(III) hydroxide","IUPAC Name":"Erbium trihydroxide","Molecular Formula":"ErH3O3","SMILES":"O[Er](O)O","InChI":"InChI=1S/Er.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"VAVZPNQZVXNCJK-UHFFFAOYSA-K","Average Mass":218.28,"Monoisotopic Mass":216.93852}
{"CAS":"5996-22-5","Substance Name":"Calcium diglutamate","IUPAC Name":"Calcium bis[(2S)-2-amino-4-carboxybutanoate]","Molecular Formula":"C10H16CaN2O8","SMILES":"[Ca++].N[C@@H](CCC(O)=O)C([O-])=O.N[C@@H](CCC(O)=O)C([O-])=O","InChI":"InChI=1S/2C5H9NO4.Ca/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+2/p-2/t2*3-;/m00./s1","InChIKey":"UMVAYAXXQSFULN-QHTZZOMLSA-L","Average Mass":332.322,"Monoisotopic Mass":332.05326}
{"CAS":"1277-47-0","Substance Name":"Vanadocene","IUPAC Name":"Bis(eta~5~-cyclopentadienylato)vanadium","Molecular Formula":"C10H10V","SMILES":"[V++]123456789[C-]%10([H])[C]1([H])=[C]2([H])[C]3([H])=[C]4%10[H].[H][C-]51[C]6([H])=[C]7([H])[C]8([H])=[C]91[H]","InChI":"InChI=1S/2C5H5.V/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2","InChIKey":"YXQWGVLNDXNSJJ-UHFFFAOYSA-N","Average Mass":181.132,"Monoisotopic Mass":181.02221}
{"CAS":"142-61-0","Substance Name":"Hexanoyl chloride","IUPAC Name":"Hexanoyl chloride","Molecular Formula":"C6H11ClO","SMILES":"CCCCCC(Cl)=O","InChI":"InChI=1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3","InChIKey":"YWGHUJQYGPDNKT-UHFFFAOYSA-N","Average Mass":134.6,"Monoisotopic Mass":134.04984}
{"CAS":"89-25-8","Substance Name":"1-Phenyl-3-methyl-5-pyrazolone","IUPAC Name":"5-Methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one","Molecular Formula":"C10H10N2O","SMILES":"CC1=NN(C(=O)C1)C1=CC=CC=C1","InChI":"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChIKey":"QELUYTUMUWHWMC-UHFFFAOYSA-N","Average Mass":174.203,"Monoisotopic Mass":174.07931}
{"CAS":"494-90-6","Substance Name":"Menthofuran","IUPAC Name":"3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran","Molecular Formula":"C10H14O","SMILES":"CC1CCC2=C(C1)OC=C2C","InChI":"InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3","InChIKey":"YGWKXXYGDYYFJU-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"1221169-70-5","Substance Name":"N-(4-Carbamimidamidobutyl)-4-imino-1-(beta-D-ribofuranosyl)-1,4-dihydro-2-pyrimidinamine","Molecular Formula":"C14H25N7O4","SMILES":"[H][C@]1(CO)O[C@]([H])([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1NCCCCNC(N)=N","InChI":"InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H2,15,19,20)(H4,16,17,18)/t8-,10-,11-,12-/m1/s1","InChIKey":"NHQSDCRALZPVAJ-HJQYOEGKSA-N","Average Mass":355.399,"Monoisotopic Mass":355.1968}
{"CAS":"1350289-85-8","Substance Name":"Guselkumab"}
{"CAS":"58-63-9","Substance Name":"Inosine","IUPAC Name":"Inosine","Molecular Formula":"C10H12N4O5","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O","InChI":"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1","InChIKey":"UGQMRVRMYYASKQ-KQYNXXCUSA-N","Average Mass":268.229,"Monoisotopic Mass":268.08077}
{"CAS":"1120-53-2","Substance Name":"Cyclobutadiene","IUPAC Name":"Cyclobuta-1,3-diene","Molecular Formula":"C4H4","SMILES":"C1=CC=C1","InChI":"InChI=1S/C4H4/c1-2-4-3-1/h1-4H","InChIKey":"HWEQKSVYKBUIIK-UHFFFAOYSA-N","Average Mass":52.076,"Monoisotopic Mass":52.0313}
{"CAS":"1308-04-9","Substance Name":"Cobalt oxide (Co2O3)","IUPAC Name":"Cobalt(3+) oxide (2/3)","Molecular Formula":"Co2O3","SMILES":"[O--].[O--].[O--].[Co+3].[Co+3]","InChI":"InChI=1S/2Co.3O/q2*+3;3*-2","InChIKey":"KAGOZRSGIYZEKW-UHFFFAOYSA-N","Average Mass":165.863,"Monoisotopic Mass":165.85113}
{"CAS":"54048-10-1","Substance Name":"Etonogestrel","IUPAC Name":"(1R,3aS,3bS,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-1-hydroxy-10-methylidene-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C22H28O2","SMILES":"CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1","InChIKey":"GCKFUYQCUCGESZ-BPIQYHPVSA-N","Average Mass":324.464,"Monoisotopic Mass":324.20893}
{"CAS":"500-77-6","Substance Name":"Porphyrazine","IUPAC Name":"Porphyrazine","Molecular Formula":"C16H8N8","SMILES":"C1=C\\C2=N\\C3=N\\C(\\C=C3)=N/C3=N/C(/C=C3)=N\\C3=N\\C(\\C=C3)=N/C1=N2","InChI":"InChI=1S/C16H8N8/c1-2-10-17-9(1)21-11-3-4-13(18-11)23-15-7-8-16(20-15)24-14-6-5-12(19-14)22-10/h1-8H/b21-9-,21-11-,22-10-,22-12-,23-13-,23-15-,24-14-,24-16-","InChIKey":"XWHBIHBIXHSMGK-OFLSRJHASA-N","Average Mass":312.296,"Monoisotopic Mass":312.08719}
{"CAS":"60-81-1","Substance Name":"Phlorizin","IUPAC Name":"3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside","Molecular Formula":"C21H24O10","SMILES":"OC[C@H]1O[C@@H](OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1","InChIKey":"IOUVKUPGCMBWBT-QNDFHXLGSA-N","Average Mass":436.413,"Monoisotopic Mass":436.13695}
{"CAS":"292-14-8","Substance Name":"1,4-Thiazepine","IUPAC Name":"1,4-Thiazepine","Molecular Formula":"C5H5NS","SMILES":"S1C=CC=NC=C1","InChI":"InChI=1S/C5H5NS/c1-2-6-3-5-7-4-1/h1-5H","InChIKey":"QPPOMEOQNLTFRU-UHFFFAOYSA-N","Average Mass":111.16,"Monoisotopic Mass":111.01427}
{"CAS":"99-20-7","Substance Name":"D-Trehalose","IUPAC Name":"alpha-D-Glucopyranosyl alpha-D-glucopyranoside","Molecular Formula":"C12H22O11","SMILES":"[H][C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1","InChIKey":"HDTRYLNUVZCQOY-LIZSDCNHSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"1354631-28-9","Substance Name":"2-(Ethylamino)-1-phenylbutan-1-one","IUPAC Name":"2-(Ethylamino)-1-phenylbutan-1-one","Molecular Formula":"C12H17NO","SMILES":"CCNC(CC)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C12H17NO/c1-3-11(13-4-2)12(14)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3","InChIKey":"HEPVRDHGUWFXJS-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"585-18-2","Substance Name":"2,3-Dihydroxy-4-oxobutyl phosphate","IUPAC Name":"(2R,3R)-2,3-Dihydroxy-4-oxobutyl phosphate","Molecular Formula":"C4H7O7P","SMILES":"[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)C=O","InChI":"InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1","InChIKey":"NGHMDNPXVRFFGS-IUYQGCFVSA-L","Average Mass":198.068,"Monoisotopic Mass":197.99404}
{"CAS":"13773-81-4","Substance Name":"Krypton fluoride (KrF2)","IUPAC Name":"Krypton(2+) difluoride","Molecular Formula":"F2Kr","SMILES":"F[Kr]F","InChI":"InChI=1S/F2Kr/c1-3-2","InChIKey":"QGOSZQZQVQAYFS-UHFFFAOYSA-N","Average Mass":121.795,"Monoisotopic Mass":121.9083}
{"CAS":"112398-08-0","Substance Name":"Danofloxacin","IUPAC Name":"1-Cyclopropyl-6-fluoro-7-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C19H20FN3O3","SMILES":"[H][C@]12CN(C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)[C@@]([H])(CN1C)C2","InChI":"InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12+/m0/s1","InChIKey":"QMLVECGLEOSESV-NWDGAFQWSA-N","Average Mass":357.385,"Monoisotopic Mass":357.14887}
{"CAS":"4774-24-7","Substance Name":"Quipazine","IUPAC Name":"2-(Piperazin-1-yl)quinoline","Molecular Formula":"C13H15N3","SMILES":"C1CN(CCN1)C1=CC=C2C=CC=CC2=N1","InChI":"InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2","InChIKey":"XRXDAJYKGWNHTQ-UHFFFAOYSA-N","Average Mass":213.284,"Monoisotopic Mass":213.1266}
{"CAS":"1354632-65-7","Substance Name":"2,5-Dimethoxy-N-[(2-methoxyphenyl)methyl]-3,4-dimethylbenzeneethanamine","IUPAC Name":"2-(2,5-Dimethoxy-3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C20H27NO3","SMILES":"COC1=CC=CC=C1CNCCC1=C(OC)C(C)=C(C)C(OC)=C1","InChI":"InChI=1S/C20H27NO3/c1-14-15(2)20(24-5)16(12-19(14)23-4)10-11-21-13-17-8-6-7-9-18(17)22-3/h6-9,12,21H,10-11,13H2,1-5H3","InChIKey":"VDAUMFACIMNTDA-UHFFFAOYSA-N","Average Mass":329.44,"Monoisotopic Mass":329.19909}
{"CAS":"520-85-4","Substance Name":"Medroxyprogesterone","IUPAC Name":"17-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione","Molecular Formula":"C22H32O3","SMILES":"C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12","InChI":"InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1","InChIKey":"FRQMUZJSZHZSGN-HBNHAYAOSA-N","Average Mass":344.495,"Monoisotopic Mass":344.23514}
{"CAS":"483-52-3","Substance Name":"Lunamarine","IUPAC Name":"2-(2H-1,3-Benzodioxol-5-yl)-7-methoxy-1-methylquinolin-4(1H)-one","Molecular Formula":"C18H15NO4","SMILES":"COC1=CC2=C(C=C1)C(=O)C=C(N2C)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3","InChIKey":"GOMVNCXQVLUIGA-UHFFFAOYSA-N","Average Mass":309.321,"Monoisotopic Mass":309.10011}
{"CAS":"1206161-97-8","Substance Name":"Filgotinib","IUPAC Name":"N-(5-{4-[(1,1-Dioxo-1lambda~6~-thiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide","Molecular Formula":"C21H23N5O3S","SMILES":"O=C(NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1)C1CC1","InChI":"InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)","InChIKey":"RIJLVEAXPNLDTC-UHFFFAOYSA-N","Average Mass":425.51,"Monoisotopic Mass":425.15216}
{"CAS":"27300-27-2","Substance Name":"6-Acetyl-2,3,4,5-tetrahydropyridine","IUPAC Name":"1-(3,4,5,6-Tetrahydropyridin-2-yl)ethan-1-one","Molecular Formula":"C7H11NO","SMILES":"CC(=O)C1=NCCCC1","InChI":"InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3","InChIKey":"GNZWXNKZMHJXNU-UHFFFAOYSA-N","Average Mass":125.171,"Monoisotopic Mass":125.08406}
{"CAS":"9002-07-7","Substance Name":"Trypsin"}
{"CAS":"1618-26-4","Substance Name":"Methane, bis(methylthio)-","IUPAC Name":"Bis(methylsulfanyl)methane","Molecular Formula":"C3H8S2","SMILES":"CSCSC","InChI":"InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3","InChIKey":"LOCDPORVFVOGCR-UHFFFAOYSA-N","Average Mass":108.22,"Monoisotopic Mass":108.00674}
{"CAS":"302776-68-7","Substance Name":"Diethylamino hydroxybenzoyl hexyl benzoate","IUPAC Name":"Hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate","Molecular Formula":"C24H31NO4","SMILES":"CCCCCCOC(=O)C1=CC=CC=C1C(=O)C1=C(O)C=C(C=C1)N(CC)CC","InChI":"InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3","InChIKey":"FDATWRLUYRHCJE-UHFFFAOYSA-N","Average Mass":397.515,"Monoisotopic Mass":397.22531}
{"CAS":"997-55-7","Substance Name":"(2S)-2-Acetamidobutanedioic acid","IUPAC Name":"N-Acetyl-L-aspartic acid","Molecular Formula":"C6H9NO5","SMILES":"CC(=O)N[C@@H](CC(O)=O)C(O)=O","InChI":"InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1","InChIKey":"OTCCIMWXFLJLIA-BYPYZUCNSA-N","Average Mass":175.14,"Monoisotopic Mass":175.04807}
{"CAS":"4549-32-0","Substance Name":"1,8-Dibromooctane","IUPAC Name":"1,8-Dibromooctane","Molecular Formula":"C8H16Br2","SMILES":"BrCCCCCCCCBr","InChI":"InChI=1S/C8H16Br2/c9-7-5-3-1-2-4-6-8-10/h1-8H2","InChIKey":"DKEGCUDAFWNSSO-UHFFFAOYSA-N","Average Mass":272.024,"Monoisotopic Mass":269.96188}
{"CAS":"1622-32-8","Substance Name":"(2-Chloroethyl)sulphonyl chloride","IUPAC Name":"2-Chloroethane-1-sulfonyl chloride","Molecular Formula":"C2H4Cl2O2S","SMILES":"ClCCS(Cl)(=O)=O","InChI":"InChI=1S/C2H4Cl2O2S/c3-1-2-7(4,5)6/h1-2H2","InChIKey":"VHCSBTPOPKFYIU-UHFFFAOYSA-N","Average Mass":163.01,"Monoisotopic Mass":161.93091}
{"CAS":"7773-01-5","Substance Name":"Manganese dichloride","IUPAC Name":"Manganese(2+) dichloride","Molecular Formula":"Cl2Mn","SMILES":"[Cl-].[Cl-].[Mn++]","InChI":"InChI=1S/2ClH.Mn/h2*1H;/q;;+2/p-2","InChIKey":"GLFNIEUTAYBVOC-UHFFFAOYSA-L","Average Mass":125.84,"Monoisotopic Mass":124.87575}
{"CAS":"530-78-9","Substance Name":"Flufenamic acid","IUPAC Name":"2-[3-(Trifluoromethyl)anilino]benzoic acid","Molecular Formula":"C14H10F3NO2","SMILES":"OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1","InChI":"InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)","InChIKey":"LPEPZBJOKDYZAD-UHFFFAOYSA-N","Average Mass":281.234,"Monoisotopic Mass":281.06636}
{"CAS":"164991-65-5","Substance Name":"Norzoanthamine","IUPAC Name":"26-Hydroxy-3,6,13,14,19-pentamethyl-25,27-dioxa-23-azaoctacyclo[11.10.3.1~17,21~.0~1,14~.0~3,12~.0~4,9~.0~17,23~.0~24,26~]heptacos-6-ene-8,11-dione (non-preferred name)","Molecular Formula":"C29H39NO5","SMILES":"CC1CC2CN3C(CCC4(C)C5(C)C6C(=O)CC7C(CC(C)=CC7=O)C6(C)CC34C3OC53O)(C1)O2","InChI":"InChI=1S/C29H39NO5/c1-15-9-19-18(20(31)10-15)11-21(32)22-24(19,3)14-28-23-29(33,35-23)26(22,5)25(28,4)6-7-27-12-16(2)8-17(34-27)13-30(27)28/h10,16-19,22-23,33H,6-9,11-14H2,1-5H3","InChIKey":"IXTKCJIPPIJLHJ-UHFFFAOYSA-N","Average Mass":481.633,"Monoisotopic Mass":481.28282}
{"CAS":"202189-78-4","Substance Name":"Bilastine","IUPAC Name":"2-[4-(2-{4-[1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid","Molecular Formula":"C28H37N3O3","SMILES":"CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1","InChI":"InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)","InChIKey":"ACCMWZWAEFYUGZ-UHFFFAOYSA-N","Average Mass":463.622,"Monoisotopic Mass":463.28349}
{"CAS":"1032-65-1","Substance Name":"2′-Deoxycytidine-5′-monophosphate","IUPAC Name":"2'-Deoxy-5'-cytidylic acid","Molecular Formula":"C9H14N3O7P","SMILES":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","InChI":"InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","InChIKey":"NCMVOABPESMRCP-SHYZEUOFSA-N","Average Mass":307.199,"Monoisotopic Mass":307.05694}
{"CAS":"78-27-3","Substance Name":"1-Ethynylcyclohexanol","IUPAC Name":"1-Ethynylcyclohexan-1-ol","Molecular Formula":"C8H12O","SMILES":"OC1(CCCCC1)C#C","InChI":"InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2","InChIKey":"QYLFHLNFIHBCPR-UHFFFAOYSA-N","Average Mass":124.183,"Monoisotopic Mass":124.08881}
{"CAS":"7789-20-0","Substance Name":"Deuterium oxide","IUPAC Name":"(~2~H_2_)Water","Molecular Formula":"D2O","SMILES":"[2H]O[2H]","InChI":"InChI=1S/H2O/h1H2/i/hD2","InChIKey":"XLYOFNOQVPJJNP-ZSJDYOACSA-N","Average Mass":20.027,"Monoisotopic Mass":20.02312}
{"CAS":"54078-29-4","Substance Name":"9H-Cyclopenta[1,2-b:4,3-b']dipyridin-9-one","IUPAC Name":"9H-Cyclopenta[1,2-b:4,3-b']dipyridin-9-one","Molecular Formula":"C11H6N2O","SMILES":"O=C1C2=C(C=CC=N2)C2=C1N=CC=C2","InChI":"InChI=1S/C11H6N2O/c14-11-9-7(3-1-5-12-9)8-4-2-6-13-10(8)11/h1-6H","InChIKey":"FOSUVSBKUIWVKI-UHFFFAOYSA-N","Average Mass":182.182,"Monoisotopic Mass":182.04801}
{"CAS":"14243-64-2","Substance Name":"Chloro(triphenylphosphine)gold","IUPAC Name":"Gold(1+) chloride--triphenylphosphane (1/1/1)","Molecular Formula":"C18H15AuClP","SMILES":"[Cl-].[Au+].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15P.Au.ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h1-15H;;1H/q;+1;/p-1","InChIKey":"IFPWCRBNZXUWGC-UHFFFAOYSA-M","Average Mass":494.71,"Monoisotopic Mass":494.02656}
{"CAS":"124888-22-8","Substance Name":"Syringomycin E","IUPAC Name":"(2S)-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-Bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-27-{[(3R)-3-hydroxydodecanoyl]amino}-24-(hydroxyme\nthyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid","Molecular Formula":"C53H85ClN14O17","SMILES":"[H][C@]1(NC(=O)[C@@]([H])(NC(=O)\\C(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CO)NC(=O)[C@H](COC1=O)NC(=O)C[C@H](O)CCCCCCCCC)=C\\C)[C@H](O)C(O)=O)[C@H](O)CCl","InChI":"InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4-/t30-,32+,33-,34+,35+,36-,37+,38-,40+,41+,42+/m1/s1","InChIKey":"ZQVJBRJGDVZANE-MTGUCJNSSA-N","Average Mass":1225.79,"Monoisotopic Mass":1224.59056}
{"CAS":"54039-38-2","Substance Name":"Bis(pentamethylcyclopentadienyl)zirconium dichloride","Molecular Formula":"C20H30Cl2Zr","SMILES":"[Cl-].[Cl-].[Zr+4].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C","Average Mass":432.58,"Monoisotopic Mass":430.07716}
{"CAS":"12014-28-7","Substance Name":"Cadmium phosphide (Cd3P2)","Molecular Formula":"Cd3P2","SMILES":"[P-3].[P-3].[Cd++].[Cd++].[Cd++]","InChI":"InChI=1S/3Cd.2P/q3*+2;2*-3","InChIKey":"BYWFNUBYQJKAKF-UHFFFAOYSA-N","Average Mass":399.19,"Monoisotopic Mass":403.65762}
{"CAS":"150973-78-7","Substance Name":"Germicidin B","Molecular Formula":"C10H14O3","SMILES":"CCC1=C(O)C=C(OC1=O)C(C)C","InChI":"InChI=1S/C10H14O3/c1-4-7-8(11)5-9(6(2)3)13-10(7)12/h5-6,11H,4H2,1-3H3","InChIKey":"SZBDLUWYHDLLAG-UHFFFAOYSA-N","Average Mass":182.219,"Monoisotopic Mass":182.09429}
{"CAS":"7447-39-4","Substance Name":"Copper(II) chloride","IUPAC Name":"Copper(2+) dichloride","Molecular Formula":"Cl2Cu","SMILES":"[Cl-].[Cl-].[Cu++]","InChI":"InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2","InChIKey":"ORTQZVOHEJQUHG-UHFFFAOYSA-L","Average Mass":134.45,"Monoisotopic Mass":132.8673}
{"CAS":"4477-79-6","Substance Name":"C.I. Solvent Red 26","IUPAC Name":"1-({2,5-Dimethyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl)naphthalen-2-ol","Molecular Formula":"C25H22N4O","SMILES":"CC1=CC=CC=C1N=NC1=CC(C)=C(C=C1C)N=NC1=C(O)C=CC2=C1C=CC=C2","InChI":"InChI=1S/C25H22N4O/c1-16-8-4-7-11-21(16)26-27-22-14-18(3)23(15-17(22)2)28-29-25-20-10-6-5-9-19(20)12-13-24(25)30/h4-15,30H,1-3H3","InChIKey":"NRBKWAQSLYBVSG-UHFFFAOYSA-N","Average Mass":394.478,"Monoisotopic Mass":394.17936}
{"CAS":"63119-27-7","Substance Name":"Anitrazafen","IUPAC Name":"5,6-Bis(4-methoxyphenyl)-3-methyl-1,2,4-triazine","Molecular Formula":"C18H17N3O2","SMILES":"COC1=CC=C(C=C1)C1=C(N=C(C)N=N1)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C18H17N3O2/c1-12-19-17(13-4-8-15(22-2)9-5-13)18(21-20-12)14-6-10-16(23-3)11-7-14/h4-11H,1-3H3","InChIKey":"HDNJXZZJFPCFHG-UHFFFAOYSA-N","Average Mass":307.353,"Monoisotopic Mass":307.13208}
{"CAS":"14364-05-7","Substance Name":"P-Coumaric acid glucoside","Molecular Formula":"C15H18O8","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C(\\C=C\\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13+,14-,15-/m1/s1","InChIKey":"LJFYQZQUAULRDF-FDGSXQGBSA-N","Average Mass":326.301,"Monoisotopic Mass":326.10017}
{"CAS":"406-90-6","Substance Name":"(2,2,2-Trifluoroethoxy)ethene","IUPAC Name":"(2,2,2-Trifluoroethoxy)ethene","Molecular Formula":"C4H5F3O","SMILES":"FC(F)(F)COC=C","InChI":"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","InChIKey":"DLEGDLSLRSOURQ-UHFFFAOYSA-N","Average Mass":126.078,"Monoisotopic Mass":126.02925}
{"CAS":"160359-68-2","Substance Name":"Naltalimide","IUPAC Name":"2-[17-(Cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C28H28N2O5","SMILES":"OC1=C2O[C@H]3[C@@H](CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5CC1CC1)N1C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C28H28N2O5/c31-20-8-7-16-13-21-28(34)10-9-19(30-25(32)17-3-1-2-4-18(17)26(30)33)24-27(28,22(16)23(20)35-24)11-12-29(21)14-15-5-6-15/h1-4,7-8,15,19,21,24,31,34H,5-6,9-14H2/t19-,21-,24+,27+,28-/m1/s1","InChIKey":"DHAITNWJDOSRBU-IBHWKQIPSA-N","Average Mass":472.541,"Monoisotopic Mass":472.19982}
{"CAS":"NOCAS_1046202","Substance Name":"Notoamides"}
{"CAS":"110-82-7","Substance Name":"Cyclohexane","IUPAC Name":"Cyclohexane","Molecular Formula":"C6H12","SMILES":"C1CCCCC1","InChI":"InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2","InChIKey":"XDTMQSROBMDMFD-UHFFFAOYSA-N","Average Mass":84.162,"Monoisotopic Mass":84.0939}
{"CAS":"593-84-0","Substance Name":"Thiocyanic acid, compd. with guanidine (1:1)","IUPAC Name":"Thiocyanic acid--guanidine (1/1)","Molecular Formula":"C2H6N4S","SMILES":"SC#N.NC(N)=N","InChI":"InChI=1S/CH5N3.CHNS/c2-1(3)4;2-1-3/h(H5,2,3,4);3H","InChIKey":"ZJYYHGLJYGJLLN-UHFFFAOYSA-N","Average Mass":118.16,"Monoisotopic Mass":118.03132}
{"CAS":"133025-23-7","Substance Name":"N-(1,1-Dimethylethyl)-4-(2-methoxyphenyl)-α-phenyl-1-piperazinepropanamide","IUPAC Name":"N-tert-Butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide","Molecular Formula":"C24H33N3O2","SMILES":"COC1=CC=CC=C1N1CCN(CC(C(=O)NC(C)(C)C)C2=CC=CC=C2)CC1","InChI":"InChI=1/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)","InChIKey":"UMTDAKAAYOXIKU-UHFFFAOYSA-N","Average Mass":395.547,"Monoisotopic Mass":395.25728}
{"CAS":"151271-57-7","Substance Name":"Germicidin","IUPAC Name":"6-(Butan-2-yl)-3-ethyl-4-hydroxy-2H-pyran-2-one","Molecular Formula":"C11H16O3","SMILES":"CCC(C)C1=CC(O)=C(CC)C(=O)O1","InChI":"InChI=1/C11H16O3/c1-4-7(3)10-6-9(12)8(5-2)11(13)14-10/h6-7,12H,4-5H2,1-3H3","InChIKey":"NPQKQKITPJTEBK-UHFFFAOYNA-N","Average Mass":196.246,"Monoisotopic Mass":196.10994}
{"CAS":"542-10-9","Substance Name":"1,1-Ethanediol diacetate","IUPAC Name":"Ethane-1,1-diyl diacetate","Molecular Formula":"C6H10O4","SMILES":"CC(OC(C)=O)OC(C)=O","InChI":"InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3","InChIKey":"ACKALUBLCWJVNB-UHFFFAOYSA-N","Average Mass":146.142,"Monoisotopic Mass":146.05791}
{"CAS":"913611-97-9","Substance Name":"Brexpiprazole","IUPAC Name":"7-{4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butoxy}quinolin-2(1H)-one","Molecular Formula":"C25H27N3O2S","SMILES":"O=C1NC2=C(C=C1)C=CC(OCCCCN1CCN(CC1)C1=C3C=CSC3=CC=C1)=C2","InChI":"InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)","InChIKey":"ZKIAIYBUSXZPLP-UHFFFAOYSA-N","Average Mass":433.57,"Monoisotopic Mass":433.1824}
{"CAS":"480-70-6","Substance Name":"2-[(3,4-Dihydroxyphenyl)methylene]-4,6-dihydroxy-3(2H)-benzofuranone","IUPAC Name":"2-[(3,4-Dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC(O)=C2C(=O)C(OC2=C1)=CC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H","InChIKey":"WBEFUVAYFSOUEA-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"16597-58-3","Substance Name":"2-Amino-3-(3-oxo-1-propen-1-yl)-2-butenedioic acid","IUPAC Name":"2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid","Molecular Formula":"C7H7NO5","SMILES":"NC(C(O)=O)=C(C=CC=O)C(O)=O","InChI":"InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)","InChIKey":"KACPVQQHDVBVFC-UHFFFAOYSA-N","Average Mass":185.135,"Monoisotopic Mass":185.03242}
{"CAS":"9004-61-9","Substance Name":"Hyaluronic acid"}
{"CAS":"138126-65-5","Substance Name":"Stigmastanol"}
{"CAS":"51322-75-9","Substance Name":"Tizanidine","IUPAC Name":"5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine","Molecular Formula":"C9H8ClN5S","SMILES":"ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1","InChI":"InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)","InChIKey":"XFYDIVBRZNQMJC-UHFFFAOYSA-N","Average Mass":253.71,"Monoisotopic Mass":253.01889}
{"CAS":"13464-46-5","Substance Name":"Americium trichloride","Molecular Formula":"AmCl3","SMILES":"Cl[Am](Cl)Cl","InChI":"InChI=1S/Am.3ClH/h;3*1H/q+3;;;/p-3","InChIKey":"GQKWPBIZTINWCF-UHFFFAOYSA-K","Average Mass":349.35,"Monoisotopic Mass":347.907}
{"CAS":"10375-04-9","Substance Name":"Ethene-1,1-diol","IUPAC Name":"Ethene-1,1-diol","Molecular Formula":"C2H4O2","SMILES":"OC(O)=C","InChI":"InChI=1S/C2H4O2/c1-2(3)4/h3-4H,1H2","InChIKey":"LONYOMRPNGXPGP-UHFFFAOYSA-N","Average Mass":60.052,"Monoisotopic Mass":60.02113}
{"CAS":"755040-97-2","Substance Name":"EGIS-7625","Molecular Formula":"C18H24Cl2N4O2","SMILES":"Cl.Cl.CC1=CC(=C(C=C1N)N1CCN(CC2=CC=CC=C2)CC1)[N+]([O-])=O","InChI":"InChI=1S/C18H22N4O2.2ClH/c1-14-11-18(22(23)24)17(12-16(14)19)21-9-7-20(8-10-21)13-15-5-3-2-4-6-15;;/h2-6,11-12H,7-10,13,19H2,1H3;2*1H","InChIKey":"AYRFPZMTRYDWGP-UHFFFAOYSA-N","Average Mass":399.32,"Monoisotopic Mass":398.12763}
{"CAS":"23725-05-5","Substance Name":"Chebulic acid","IUPAC Name":"(2S)-2-[(3S)-3-Carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanedioic acid","Molecular Formula":"C14H12O11","SMILES":"OC(=O)C[C@@H](C1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O","InChI":"InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8?,11-/m0/s1","InChIKey":"COZMWVAACFYLBI-FILVOKDFSA-N","Average Mass":356.239,"Monoisotopic Mass":356.03796}
{"CAS":"26839-75-8","Substance Name":"(S)-Timolol","IUPAC Name":"(2S)-1-(tert-Butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol","Molecular Formula":"C13H24N4O3S","SMILES":"CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1","InChI":"InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1","InChIKey":"BLJRIMJGRPQVNF-JTQLQIEISA-N","Average Mass":316.42,"Monoisotopic Mass":316.15691}
{"CAS":"470-90-6","Substance Name":"Chlorfenvinphos","IUPAC Name":"2-Chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate","Molecular Formula":"C12H14Cl3O4P","SMILES":"CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3","InChIKey":"FSAVDKDHPDSCTO-UHFFFAOYSA-N","Average Mass":359.56,"Monoisotopic Mass":357.96953}
{"CAS":"585-86-4","Substance Name":"Lactitol","IUPAC Name":"4-O-beta-D-Galactopyranosyl-D-glucitol","Molecular Formula":"C12H24O11","SMILES":"[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)CO","InChI":"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1","InChIKey":"VQHSOMBJVWLPSR-JVCRWLNRSA-N","Average Mass":344.313,"Monoisotopic Mass":344.13186}
{"CAS":"18917-93-6","Substance Name":"Magnesium lactate (1:2)","IUPAC Name":"Magnesium bis(2-hydroxypropanoate)","Molecular Formula":"C6H10MgO6","SMILES":"[Mg++].CC(O)C([O-])=O.CC(O)C([O-])=O","InChI":"InChI=1S/2C3H6O3.Mg/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2","InChIKey":"OVGXLJDWSLQDRT-UHFFFAOYSA-L","Average Mass":202.445,"Monoisotopic Mass":202.03278}
{"CAS":"116-49-4","Substance Name":"Amoebicon","IUPAC Name":"2-Hydroxy-N-(4-{hydroxy[(oxobismuthanyl)oxy]arsoryl}phenyl)acetamide","Molecular Formula":"C8H9AsBiNO6","SMILES":"OCC(=O)NC1=CC=C(C=C1)[As](O)(=O)O[Bi]=O","InChI":"InChI=1S/C8H10AsNO5.Bi.O/c11-5-8(12)10-7-3-1-6(2-4-7)9(13,14)15;;/h1-4,11H,5H2,(H,10,12)(H2,13,14,15);;/q;+1;/p-1","InChIKey":"FATAHBJTOKXSDH-UHFFFAOYSA-M","Average Mass":499.063,"Monoisotopic Mass":498.94498}
{"CAS":"NOCAS_939811","Substance Name":"Propylnorapomorphine","IUPAC Name":"(6aR)-6-Propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol","Molecular Formula":"C19H21NO2","SMILES":"[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1CCC)=C23","InChI":"InChI=1S/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h3-7,15,21-22H,2,8-11H2,1H3/t15-/m1/s1","InChIKey":"BTGAJCKRXPNBFI-OAHLLOKOSA-N","Average Mass":295.382,"Monoisotopic Mass":295.15723}
{"CAS":"97-59-6","Substance Name":"Allantoin","IUPAC Name":"N-(2,5-Dioxoimidazolidin-4-yl)urea","Molecular Formula":"C4H6N4O3","SMILES":"NC(=O)NC1NC(=O)NC1=O","InChI":"InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)","InChIKey":"POJWUDADGALRAB-UHFFFAOYSA-N","Average Mass":158.117,"Monoisotopic Mass":158.04399}
{"CAS":"7631-99-4","Substance Name":"Sodium nitrate","IUPAC Name":"Sodium nitrate","Molecular Formula":"NNaO3","SMILES":"[Na+].[O-][N+]([O-])=O","InChI":"InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1","InChIKey":"VWDWKYIASSYTQR-UHFFFAOYSA-N","Average Mass":84.994,"Monoisotopic Mass":84.97759}
{"CAS":"13973-87-0","Substance Name":"Bromine azide (Br(N3))","IUPAC Name":"3-Bromotriaza-1,2-dien-2-ium-1-ide","Molecular Formula":"BrN3","SMILES":"BrN=[N+]=[N-]","InChI":"InChI=1S/BrN3/c1-3-4-2","InChIKey":"KFCUPNHUPHDVJC-UHFFFAOYSA-N","Average Mass":121.925,"Monoisotopic Mass":120.92756}
{"CAS":"86901-19-1","Substance Name":"(TB-5-12)-(9,10-Dihydro-9,10-anthracenediyl)tris(tetrahydrofuran)magnesium","Molecular Formula":"C26H34MgO3","SMILES":"[Mg++].C1CCOC1.C1CCOC1.C1CCOC1.[CH-]1C2=CC=CC=C2[CH-]C2=C1C=CC=C2","InChI":"InChI=1S/C14H10.3C4H8O.Mg/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;3*1-2-4-5-3-1;/h1-10H;3*1-4H2;/q-2;;;;+2","InChIKey":"RMRCTPUHRJOPNE-UHFFFAOYSA-N","Average Mass":418.86,"Monoisotopic Mass":418.23584}
{"CAS":"555-77-1","Substance Name":"2-Chloro-N,N-bis(2-chloroethyl)ethanamine","IUPAC Name":"2-Chloro-N,N-bis(2-chloroethyl)ethan-1-amine","Molecular Formula":"C6H12Cl3N","SMILES":"ClCCN(CCCl)CCCl","InChI":"InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2","InChIKey":"FDAYLTPAFBGXAB-UHFFFAOYSA-N","Average Mass":204.52,"Monoisotopic Mass":203.00353}
{"CAS":"351-03-1","Substance Name":"4-Fluoromethamphetamine","Molecular Formula":"C10H14FN","SMILES":"CNC(C)CC1=CC=C(F)C=C1","InChI":"InChI=1/C10H14FN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3","InChIKey":"YCWZPIHKUYZTFM-UHFFFAOYSA-N","Average Mass":167.227,"Monoisotopic Mass":167.11103}
{"CAS":"488-81-3","Substance Name":"Adonitol","Molecular Formula":"C5H12O5","SMILES":"OC[C@H](O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-","InChIKey":"HEBKCHPVOIAQTA-ZXFHETKHSA-N","Average Mass":152.146,"Monoisotopic Mass":152.06847}
{"CAS":"222732-94-7","Substance Name":"Asoprisnil ecamate","Molecular Formula":"C31H40N2O5","SMILES":"[H][C@@]12CC[C@](COC)(OC)[C@@]1(C)C[C@]([H])(C1=CC=C(\\C=N\\OC(=O)NCC)C=C1)C1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C31H40N2O5/c1-5-32-29(35)38-33-18-20-6-8-21(9-7-20)26-17-30(2)27(14-15-31(30,37-4)19-36-3)25-12-10-22-16-23(34)11-13-24(22)28(25)26/h6-9,16,18,25-27H,5,10-15,17,19H2,1-4H3,(H,32,35)/b33-18+/t25-,26+,27-,30-,31+/m0/s1","InChIKey":"XMCOWVOJIVSMEO-RCCUTSCYSA-N","Average Mass":520.67,"Monoisotopic Mass":520.29372}
{"CAS":"12680-49-8","Substance Name":"Molybdenum sodium oxide"}
{"CAS":"20369-67-9","Substance Name":"(SP-4-2)-[3,4-Didehydro-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(3-)-kappaN23,kappaN24,kappaN25,kappaN26]-magnesate(1-) hydrogen (1:1)","Molecular Formula":"C35H32MgN4O5","SMILES":"[H+].[Mg++].CCC1=C(C)C2=N\\C\\1=C/C1=C(C)C3=C([N-]1)\\C(C(C(=O)OC)C3=O)=C1/N=C(/C=C3\\[N-]/C(=C\\2)C(C=C)=C3C)C(C)=C1CCC([O-])=O","InChI":"InChI=1/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;","InChIKey":"QBPCOMNNISRCTC-UAVVDGTINA-L","Average Mass":612.969,"Monoisotopic Mass":612.22231}
{"CAS":"7446-81-3","Substance Name":"Sodium 2-propenoate","IUPAC Name":"Sodium prop-2-enoate","Molecular Formula":"C3H3NaO2","SMILES":"[Na+].[O-]C(=O)C=C","InChI":"InChI=1S/C3H4O2.Na/c1-2-3(4)5;/h2H,1H2,(H,4,5);/q;+1/p-1","InChIKey":"NNMHYFLPFNGQFZ-UHFFFAOYSA-M","Average Mass":94.045,"Monoisotopic Mass":94.00307}
{"CAS":"1204-28-0","Substance Name":"5-Isobenzofurancarbonyl chloride, 1,3-dihydro-1,3-dioxo-","IUPAC Name":"1,3-Dioxo-1,3-dihydro-2-benzofuran-5-carbonyl chloride","Molecular Formula":"C9H3ClO4","SMILES":"ClC(=O)C1=CC=C2C(=O)OC(=O)C2=C1","InChI":"InChI=1S/C9H3ClO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H","InChIKey":"NJMOHBDCGXJLNJ-UHFFFAOYSA-N","Average Mass":210.57,"Monoisotopic Mass":209.97199}
{"CAS":"2943-56-8","Substance Name":"Thymine glycol","IUPAC Name":"5,6-Dihydroxy-5-methyl-1,3-diazinane-2,4-dione","Molecular Formula":"C5H8N2O4","SMILES":"CC1(O)C(O)NC(=O)NC1=O","InChI":"InChI=1/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)","InChIKey":"GUKSGXOLJNWRLZ-UHFFFAOYSA-N","Average Mass":160.129,"Monoisotopic Mass":160.04841}
{"CAS":"17702-57-7","Substance Name":"Formparanate","IUPAC Name":"4-{[(Dimethylamino)methylidene]amino}-3-methylphenyl methylcarbamate","Molecular Formula":"C12H17N3O2","SMILES":"CNC(=O)OC1=CC=C(N=CN(C)C)C(C)=C1","InChI":"InChI=1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)","InChIKey":"NPCUJHYOBSHUJJ-UHFFFAOYSA-N","Average Mass":235.287,"Monoisotopic Mass":235.13208}
{"CAS":"8062-14-4","Substance Name":"Brown FK"}
{"CAS":"751462-86-9","Substance Name":"EGIS-7625 free base","IUPAC Name":"5-(4-Benzylpiperazin-1-yl)-2-methyl-4-nitroaniline","Molecular Formula":"C18H22N4O2","SMILES":"CC1=CC(=C(C=C1N)N1CCN(CC2=CC=CC=C2)CC1)N(=O)=O","InChI":"InChI=1S/C18H22N4O2/c1-14-11-18(22(23)24)17(12-16(14)19)21-9-7-20(8-10-21)13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13,19H2,1H3","InChIKey":"ZEFXWOMFCPRXJW-UHFFFAOYSA-N","Average Mass":326.4,"Monoisotopic Mass":326.17428}
{"CAS":"55560-96-8","Substance Name":"S-(11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl) 2,2-dimethylpropanethioate","IUPAC Name":"S-(11beta,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl) 2,2-dimethylpropanethioate","Molecular Formula":"C26H38O5S","SMILES":"[H][C@@]12CC[C@](O)(C(=O)CSC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1","InChIKey":"BISFDZNIUZIKJD-XDANTLIUSA-N","Average Mass":462.65,"Monoisotopic Mass":462.24399}
{"CAS":"7207-92-3","Substance Name":"Nandrolone propionate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl propanoate","Molecular Formula":"C21H30O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H30O3/c1-3-20(23)24-19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2/h12,15-19H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,21-/m0/s1","InChIKey":"LGRKCTFWUWAKON-RRFJAZBJSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"52855-15-9","Substance Name":"THC hemisuccinate","IUPAC Name":"4-Oxo-4-{[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-yl]oxy}butanoic acid","Molecular Formula":"C25H34O5","SMILES":"[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(OC2(C)C)C=C(CCCCC)C=C1OC(=O)CCC(O)=O","InChI":"InChI=1S/C25H34O5/c1-5-6-7-8-17-14-20(29-23(28)12-11-22(26)27)24-18-13-16(2)9-10-19(18)25(3,4)30-21(24)15-17/h13-15,18-19H,5-12H2,1-4H3,(H,26,27)/t18-,19-/m1/s1","InChIKey":"YVOODUUYDJKFDY-RTBURBONSA-N","Average Mass":414.542,"Monoisotopic Mass":414.24062}
{"CAS":"1185887-14-2","Substance Name":"APP-CHMINACA","IUPAC Name":"Nalpha-[1-(Cyclohexylmethyl)-1H-indazole-3-carbonyl]-L-phenylalaninamide","Molecular Formula":"C24H28N4O2","SMILES":"NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=NN(CC2CCCCC2)C2=CC=CC=C12","InChI":"InChI=1S/C24H28N4O2/c25-23(29)20(15-17-9-3-1-4-10-17)26-24(30)22-19-13-7-8-14-21(19)28(27-22)16-18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18,20H,2,5-6,11-12,15-16H2,(H2,25,29)(H,26,30)/t20-/m0/s1","InChIKey":"DMHWDSGURMXMGE-FQEVSTJZSA-N","Average Mass":404.514,"Monoisotopic Mass":404.22123}
{"CAS":"305-03-3","Substance Name":"Chlorambucil","IUPAC Name":"4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid","Molecular Formula":"C14H19Cl2NO2","SMILES":"OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl","InChI":"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)","InChIKey":"JCKYGMPEJWAADB-UHFFFAOYSA-N","Average Mass":304.21,"Monoisotopic Mass":303.07928}
{"CAS":"4991-65-5","Substance Name":"Thioxolone","IUPAC Name":"6-Hydroxy-2H-1,3-benzoxathiol-2-one","Molecular Formula":"C7H4O3S","SMILES":"OC1=CC2=C(SC(=O)O2)C=C1","InChI":"InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H","InChIKey":"SLYPOVJCSQHITR-UHFFFAOYSA-N","Average Mass":168.17,"Monoisotopic Mass":167.98811}
{"CAS":"7117-41-1","Substance Name":"Thiirane S-oxide","IUPAC Name":"1lambda~4~-Thiiran-1-one","Molecular Formula":"C2H4OS","SMILES":"O=S1CC1","InChI":"InChI=1S/C2H4OS/c3-4-1-2-4/h1-2H2","InChIKey":"PCYCVCFVEKMHGA-UHFFFAOYSA-N","Average Mass":76.11,"Monoisotopic Mass":75.99829}
{"CAS":"336615-64-6","Substance Name":"O 1269","IUPAC Name":"5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentyl-1H-pyrazole-3-carboxamide","Molecular Formula":"C22H22Cl3N3O","SMILES":"CCCCCNC(=O)C1=NN(C(=C1C)C1=CC=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1","InChI":"InChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29)","InChIKey":"JDBOTXIRNSWBCG-UHFFFAOYSA-N","Average Mass":450.79,"Monoisotopic Mass":449.08285}
{"CAS":"173934-91-3","Substance Name":"Benzo(f)thieno(2,3-c)quinoline-9,10-diol, 4,5,5a,6,7,11b-hexahydro-2-propyl-, hydrochloride, trans","IUPAC Name":"(5aR,11bS)-2-Propyl-4,5,5a,6,7,11b-hexahydrobenzo[f]thieno[2,3-c]quinoline-9,10-diol","Molecular Formula":"C18H21NO2S","SMILES":"[H][C@@]12CCC3=CC(O)=C(O)C=C3[C@@]1([H])C1=C(CN2)SC(CCC)=C1","InChI":"InChI=1/C18H21NO2S/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14/h6-8,14,18-21H,2-5,9H2,1H3/t14-,18+/s2","InChIKey":"REHAKLRYABHSQJ-FDZZJVBBNA-N","Average Mass":315.43,"Monoisotopic Mass":315.1293}
{"CAS":"13841-78-6","Substance Name":"Potassium octachlorodirhenate","Molecular Formula":"Cl8KRe2","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[Re+3].[Re+3]","InChI":"InChI=1S/8ClH.K.2Re/h8*1H;;;/q;;;;;;;;+1;2*+3/p-8","InChIKey":"KZFYBMRXQUYUMG-UHFFFAOYSA-F","Average Mass":695.11,"Monoisotopic Mass":692.62658}
{"CAS":"511-28-4","Substance Name":"Vitamin D4","Molecular Formula":"C28H46O","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C","InChI":"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1","InChIKey":"DIPPFEXMRDPFBK-JPWDPSJFSA-N","Average Mass":398.675,"Monoisotopic Mass":398.35487}
{"CAS":"105816-04-4","Substance Name":"Nateglinide","IUPAC Name":"N-[(1r,4R)-4-(Propan-2-yl)cyclohexane-1-carbonyl]-D-phenylalanine","Molecular Formula":"C19H27NO3","SMILES":"CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1","InChIKey":"OELFLUMRDSZNSF-BRWVUGGUSA-N","Average Mass":317.429,"Monoisotopic Mass":317.19909}
{"CAS":"594-90-1","Substance Name":"Propane, octachloro-","IUPAC Name":"Octachloropropane","Molecular Formula":"C3Cl8","SMILES":"ClC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl","InChI":"InChI=1S/C3Cl8/c4-1(5,2(6,7)8)3(9,10)11","InChIKey":"QQAHAGNPDBPSJP-UHFFFAOYSA-N","Average Mass":319.63,"Monoisotopic Mass":315.75082}
{"CAS":"73909-73-6","Substance Name":"BW-A444","Molecular Formula":"C62H78Cl2N2O14","SMILES":"[Cl-].[Cl-].COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C(OC)=C1)[N+](C)(CCCOC(=O)C=CC1=CC=C(C=CC(=O)OCCC[N+]3(C)CCC4=C(C=C(OC)C(OC)=C4)C3CC3=CC(OC)=C(OC)C(OC)=C3)C=C1)CC2","InChI":"InChI=1/C62H78N2O14.2ClH/c1-63(27-23-45-37-51(67-3)53(69-5)39-47(45)49(63)31-43-33-55(71-7)61(75-11)56(34-43)72-8)25-13-29-77-59(65)21-19-41-15-17-42(18-16-41)20-22-60(66)78-30-14-26-64(2)28-24-46-38-52(68-4)54(70-6)40-48(46)50(64)32-44-35-57(73-9)62(76-12)58(36-44)74-10;;/h15-22,33-40,49-50H,13-14,23-32H2,1-12H3;2*1H/q+2;;/p-2","InChIKey":"UNQYVYCAHVEHIT-UHFFFAOYNA-L","Average Mass":1146.21,"Monoisotopic Mass":1144.48301}
{"CAS":"587-61-1","Substance Name":"Propyliodone","IUPAC Name":"Propyl (3,5-diiodo-4-oxopyridin-1(4H)-yl)acetate","Molecular Formula":"C10H11I2NO3","SMILES":"CCCOC(=O)CN1C=C(I)C(=O)C(I)=C1","InChI":"InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3","InChIKey":"ROSXARVHJNYYDO-UHFFFAOYSA-N","Average Mass":447.011,"Monoisotopic Mass":446.88283}
{"CAS":"105-92-0","Substance Name":"Rhodopin","IUPAC Name":"1,2-Dihydro-psi,psi-caroten-1-ol","Molecular Formula":"C40H58O","SMILES":"CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)CCCC(C)(C)O","InChI":"InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+","InChIKey":"CNYVJTJLUKKCGM-RGGGOQHISA-N","Average Mass":554.903,"Monoisotopic Mass":554.44877}
{"CAS":"5942-95-0","Substance Name":"Carpipramine","IUPAC Name":"1'-[3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl][1,4'-bipiperidine]-4'-carboxamide","Molecular Formula":"C28H38N4O","SMILES":"NC(=O)C1(CCN(CCCN2C3=CC=CC=C3CCC3=CC=CC=C23)CC1)N1CCCCC1","InChI":"InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)","InChIKey":"NWPJLRSCSQHPJV-UHFFFAOYSA-N","Average Mass":446.639,"Monoisotopic Mass":446.30456}
{"CAS":"592-90-5","Substance Name":"Oxepane","IUPAC Name":"Oxepane","Molecular Formula":"C6H12O","SMILES":"C1CCCOCC1","InChI":"InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2","InChIKey":"UHHKSVZZTYJVEG-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"7753-60-8","Substance Name":"Anecortave acetate","IUPAC Name":"17-Hydroxy-3,20-dioxopregna-4,9(11)-dien-21-yl acetate","Molecular Formula":"C23H30O5","SMILES":"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C","InChI":"InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1","InChIKey":"YUWPMEXLKGOSBF-GACAOOTBSA-N","Average Mass":386.488,"Monoisotopic Mass":386.20932}
{"CAS":"1892-57-5","Substance Name":"1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide","IUPAC Name":"3-{[(Ethylimino)methylidene]amino}-N,N-dimethylpropan-1-amine","Molecular Formula":"C8H17N3","SMILES":"CCN=C=NCCCN(C)C","InChI":"InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3","InChIKey":"LMDZBCPBFSXMTL-UHFFFAOYSA-N","Average Mass":155.245,"Monoisotopic Mass":155.14225}
{"CAS":"59643-91-3","Substance Name":"Imexon","IUPAC Name":"4-Amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one","Molecular Formula":"C4H5N3O","SMILES":"NC1=NC(=O)N2CC12","InChI":"InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)","InChIKey":"BIXBBIPTYBJTRY-UHFFFAOYSA-N","Average Mass":111.104,"Monoisotopic Mass":111.04326}
{"CAS":"18917-89-0","Substance Name":"Magnesium disalicylate","IUPAC Name":"Magnesium bis(2-hydroxybenzoate)","Molecular Formula":"C14H10MgO6","SMILES":"[Mg++].OC1=C(C=CC=C1)C([O-])=O.OC1=C(C=CC=C1)C([O-])=O","InChI":"InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2","InChIKey":"MQHWFIOJQSCFNM-UHFFFAOYSA-L","Average Mass":298.533,"Monoisotopic Mass":298.03278}
{"CAS":"12065-10-0","Substance Name":"Germanium(II) selenide","Molecular Formula":"GeSe","SMILES":"[Ge+4].[Se--]","InChI":"InChI=1S/Ge.Se/q+4;-2","InChIKey":"NLYDOZDBFNOMJX-UHFFFAOYSA-N","Average Mass":151.6,"Monoisotopic Mass":153.8366}
{"CAS":"16397-28-7","Substance Name":"Fenproporex","IUPAC Name":"3-[(1-Phenylpropan-2-yl)amino]propanenitrile","Molecular Formula":"C12H16N2","SMILES":"CC(CC1=CC=CC=C1)NCCC#N","InChI":"InChI=1/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3","InChIKey":"IQUFSXIQAFPIMR-UHFFFAOYSA-N","Average Mass":188.274,"Monoisotopic Mass":188.13135}
{"CAS":"814-68-6","Substance Name":"Acrylyl chloride","IUPAC Name":"Prop-2-enoyl chloride","Molecular Formula":"C3H3ClO","SMILES":"ClC(=O)C=C","InChI":"InChI=1S/C3H3ClO/c1-2-3(4)5/h2H,1H2","InChIKey":"HFBMWMNUJJDEQZ-UHFFFAOYSA-N","Average Mass":90.51,"Monoisotopic Mass":89.98724}
{"CAS":"569686-87-9","Substance Name":"MGS-0039","IUPAC Name":"(1R,2R,3R,5R,6R)-2-Amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid","Molecular Formula":"C15H14Cl2FNO5","SMILES":"N[C@@]1([C@H]2[C@@H](C[C@H]1OCC1=CC(Cl)=C(Cl)C=C1)[C@]2(F)C(O)=O)C(O)=O","InChI":"InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1","InChIKey":"LFAGGDAZZKUVKO-JAGWWQSPSA-N","Average Mass":378.18,"Monoisotopic Mass":377.02331}
{"CAS":"477-75-8","Substance Name":"Triptycene","IUPAC Name":"Pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene (non-preferred name)","Molecular Formula":"C20H14","SMILES":"C1=CC2=C(C=C1)C1C3=CC=CC=C3C2C2=C1C=CC=C2","InChI":"InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H","InChIKey":"NGDCLPXRKSWRPY-UHFFFAOYSA-N","Average Mass":254.332,"Monoisotopic Mass":254.10955}
{"CAS":"28874-45-5","Substance Name":"(1R,2S,3R,4S)-2,3-Dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","IUPAC Name":"(1R,2R,3S,4S)-2,3-Dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","Molecular Formula":"C10H14O5","SMILES":"[H][C@]12CC[C@]([H])(O1)[C@@](C)(C(O)=O)[C@@]2(C)C(O)=O","InChI":"InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9-,10+","InChIKey":"NMTNUQBORQILRK-YUMGAWCOSA-N","Average Mass":214.217,"Monoisotopic Mass":214.08412}
{"CAS":"446262-90-4","Substance Name":"CJC-1295","Molecular Formula":"C165H269N47O46","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O","InChI":"InChI=1S/C165H269N47O46/c1-22-87(15)130(209-137(233)92(20)185-148(244)116(76-127(225)226)196-136(232)89(17)183-138(234)99(168)73-95-44-48-97(217)49-45-95)160(256)204-115(74-94-36-25-24-26-37-94)154(250)211-132(93(21)216)162(258)195-108(54-57-123(171)221)145(241)205-120(80-215)158(254)200-114(75-96-46-50-98(218)51-47-96)153(249)192-105(43-35-66-182-165(177)178)141(237)191-102(40-28-31-62-167)146(242)208-129(86(13)14)159(255)202-109(68-81(3)4)147(243)184-90(18)135(231)189-106(52-55-121(169)219)143(239)198-112(71-84(9)10)151(247)206-118(78-213)156(252)186-91(19)134(230)188-103(41-33-64-180-163(173)174)140(236)190-101(39-27-30-61-166)142(238)197-111(70-83(7)8)150(246)199-110(69-82(5)6)149(245)194-107(53-56-122(170)220)144(240)201-117(77-128(227)228)155(251)210-131(88(16)23-2)161(257)203-113(72-85(11)12)152(248)207-119(79-214)157(253)193-104(42-34-65-181-164(175)176)139(235)187-100(133(172)229)38-29-32-63-179-124(222)60-67-212-125(223)58-59-126(212)224/h24-26,36-37,44-51,58-59,81-93,99-120,129-132,213-218H,22-23,27-35,38-43,52-57,60-80,166-168H2,1-21H3,(H2,169,219)(H2,170,220)(H2,171,221)(H2,172,229)(H,179,222)(H,183,234)(H,184,243)(H,185,244)(H,186,252)(H,187,235)(H,188,230)(H,189,231)(H,190,236)(H,191,237)(H,192,249)(H,193,253)(H,194,245)(H,195,258)(H,196,232)(H,197,238)(H,198,239)(H,199,246)(H,200,254)(H,201,240)(H,202,255)(H,203,257)(H,204,256)(H,205,241)(H,206,247)(H,207,248)(H,208,242)(H,209,233)(H,210,251)(H,211,250)(H,225,226)(H,227,228)(H4,173,174,180)(H4,175,176,181)(H4,177,178,182)/t87-,88-,89+,90-,91-,92-,93+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,129-,130-,131-,132-/m0/s1","InChIKey":"ZUQGTWKGESAQCD-ZGFIGYLBSA-N","Average Mass":3647.25,"Monoisotopic Mass":3645.01548}
{"CAS":"3855-45-6","Substance Name":"triflic azide","IUPAC Name":"Trifluoromethanesulfonyl azide","Molecular Formula":"CF3N3O2S","SMILES":"FC(F)(F)S(=O)(=O)N=[N+]=[N-]","InChI":"InChI=1S/CF3N3O2S/c2-1(3,4)10(8,9)7-6-5","InChIKey":"NQPHMXWPDCSHTE-UHFFFAOYSA-N","Average Mass":175.09,"Monoisotopic Mass":174.96633}
{"CAS":"270076-60-3","Substance Name":"Pristinamycin"}
{"CAS":"108-89-4","Substance Name":"4-Methylpyridine","IUPAC Name":"4-Methylpyridine","Molecular Formula":"C6H7N","SMILES":"CC1=CC=NC=C1","InChI":"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","InChIKey":"FKNQCJSGGFJEIZ-UHFFFAOYSA-N","Average Mass":93.129,"Monoisotopic Mass":93.05785}
{"CAS":"81939-24-4","Substance Name":"(1S,4R)-4-{[tert-Butyl(dimethyl)silyl]oxy}cyclopent-2-en-1-ol","IUPAC Name":"(1S,4R)-4-{[tert-Butyl(dimethyl)silyl]oxy}cyclopent-2-en-1-ol","Molecular Formula":"C11H22O2Si","SMILES":"CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](O)C=C1","InChI":"InChI=1S/C11H22O2Si/c1-11(2,3)14(4,5)13-10-7-6-9(12)8-10/h6-7,9-10,12H,8H2,1-5H3/t9-,10+/m1/s1","InChIKey":"VRSPJPYUHXNQHT-ZJUUUORDSA-N","Average Mass":214.38,"Monoisotopic Mass":214.13891}
{"CAS":"2793-06-8","Substance Name":"9-{2-Deoxy-5-O-[(phosphonatooxy)phosphinato]pentofuranosyl}-9H-purin-6-amine","IUPAC Name":"2'-Deoxy-5'-O-[(phosphonatooxy)phosphinato]adenosine","Molecular Formula":"C10H12N5O9P2","SMILES":"[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1","InChIKey":"DAEAPNUQQAICNR-RRKCRQDMSA-K","Average Mass":408.181,"Monoisotopic Mass":408.01267}
{"CAS":"39962-28-2","Substance Name":"N-(3,5-Dimethyl-4-isoxazolylmethyl)phthalimide","IUPAC Name":"2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C14H12N2O3","SMILES":"CC1=C(CN2C(=O)C3=CC=CC=C3C2=O)C(C)=NO1","InChI":"InChI=1S/C14H12N2O3/c1-8-12(9(2)19-15-8)7-16-13(17)10-5-3-4-6-11(10)14(16)18/h3-6H,7H2,1-2H3","InChIKey":"SHPRUADECKZSMQ-UHFFFAOYSA-N","Average Mass":256.261,"Monoisotopic Mass":256.08479}
{"CAS":"55056-80-9","Substance Name":"Protodioscin","Molecular Formula":"C51H84O22","SMILES":"C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)C2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32?,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1","InChIKey":"LVTJOONKWUXEFR-UVPJVILJSA-N","Average Mass":1049.211,"Monoisotopic Mass":1048.54542}
{"CAS":"749-02-0","Substance Name":"Spiperone","IUPAC Name":"8-[4-(4-Fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one","Molecular Formula":"C23H26FN3O2","SMILES":"FC1=CC=C(C=C1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1","InChI":"InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)","InChIKey":"DKGZKTPJOSAWFA-UHFFFAOYSA-N","Average Mass":395.478,"Monoisotopic Mass":395.2009}
{"CAS":"288087-49-0","Substance Name":"Kraton Liquid L 1253"}
{"CAS":"68478-92-2","Substance Name":"Platinum, 1,3-diethenyl-1,1,3,3-tetramethyldisiloxane complexes"}
{"CAS":"6066-82-6","Substance Name":"2,5-Pyrrolidinedione, 1-hydroxy-","IUPAC Name":"1-Hydroxypyrrolidine-2,5-dione","Molecular Formula":"C4H5NO3","SMILES":"ON1C(=O)CCC1=O","InChI":"InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2","InChIKey":"NQTADLQHYWFPDB-UHFFFAOYSA-N","Average Mass":115.088,"Monoisotopic Mass":115.02694}
{"CAS":"589-08-2","Substance Name":"N-Methylphenethylamine","IUPAC Name":"N-Methyl-2-phenylethan-1-amine","Molecular Formula":"C9H13N","SMILES":"CNCCC1=CC=CC=C1","InChI":"InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3","InChIKey":"SASNBVQSOZSTPD-UHFFFAOYSA-N","Average Mass":135.21,"Monoisotopic Mass":135.1048}
{"CAS":"81203-57-8","Substance Name":"(S)-Falcarinol","IUPAC Name":"(3S,9Z)-Heptadeca-1,9-diene-4,6-diyn-3-ol","Molecular Formula":"C17H24O","SMILES":"CCCCCCC\\C=C/CC#CC#C[C@@H](O)C=C","InChI":"InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1","InChIKey":"UGJAEDFOKNAMQD-MQNTZWLQSA-N","Average Mass":244.378,"Monoisotopic Mass":244.18272}
{"CAS":"10173-01-0","Substance Name":"Jaceidin","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O8","SMILES":"COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O","InChI":"InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3","InChIKey":"XUWTZJRCCPNNJR-UHFFFAOYSA-N","Average Mass":360.318,"Monoisotopic Mass":360.08452}
{"CAS":"94011-82-2","Substance Name":"Bazinaprine","IUPAC Name":"3-{[2-(Morpholin-4-yl)ethyl]amino}-6-phenylpyridazine-4-carbonitrile","Molecular Formula":"C17H19N5O","SMILES":"N#CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H19N5O/c18-13-15-12-16(14-4-2-1-3-5-14)20-21-17(15)19-6-7-22-8-10-23-11-9-22/h1-5,12H,6-11H2,(H,19,21)","InChIKey":"KRNDIPHOJLIHRI-UHFFFAOYSA-N","Average Mass":309.373,"Monoisotopic Mass":309.15896}
{"CAS":"26438-26-6","Substance Name":"1-Nonylnaphthalene","Molecular Formula":"C19H26","SMILES":"CCCCCCCCCC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C19H26/c1-2-3-4-5-6-7-8-12-17-14-11-15-18-13-9-10-16-19(17)18/h9-11,13-16H,2-8,12H2,1H3","InChIKey":"AZLNHMGSTZDDIY-UHFFFAOYSA-N","Average Mass":254.417,"Monoisotopic Mass":254.20345}
{"CAS":"26919-05-1","Substance Name":"(+/-)-Pavine","Molecular Formula":"C20H23NO4","SMILES":"COC1=CC2=C(C=C1OC)C1CC3=C(C=C(OC)C(OC)=C3)C(C2)N1","InChI":"InChI=1/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3","InChIKey":"SRSPZLZVGPJHJH-UHFFFAOYNA-N","Average Mass":341.407,"Monoisotopic Mass":341.16271}
{"CAS":"107539-20-8","Substance Name":"Barium copper yttrium oxide","Molecular Formula":"BaCuH2OY","SMILES":"O.[Cu].[Y].[Ba]","InChI":"InChI=1S/Ba.Cu.H2O.Y/h;;1H2;","InChIKey":"DRRYUYDUUMXTQQ-UHFFFAOYSA-N","Average Mass":307.794,"Monoisotopic Mass":307.75125}
{"CAS":"79763-28-3","Substance Name":"Arecatannin B1","IUPAC Name":"(1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~S,3~2~R,3~3~S)-1~2~,2~2~,3~2~-Tris(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~6~-ter-1-benzopyran]-1~3~,1~5~,1~\n7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol","Molecular Formula":"C45H38O18","SMILES":"O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C([C@@H]4[C@@H](O)[C@H](OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O","InChI":"InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37+,38-,40+,41+,42+,43+,44+/m0/s1","InChIKey":"PBYRKMXDROOXMU-XKDUFCMJSA-N","Average Mass":866.781,"Monoisotopic Mass":866.20581}
{"CAS":"23642-01-5","Substance Name":"Copper, tetrakis[.mu.-[2-(acetyloxy)benzoato-.kappa.O:.kappa.O']]di-","IUPAC Name":"Copper(2+) 2-(acetyloxy)benzoate (1/2)","Molecular Formula":"C36H28Cu2O16","SMILES":"[Cu++].[Cu++].CC(=O)OC1=CC=CC=C1C([O-])=O.CC(=O)OC1=C(C=CC=C1)C([O-])=O.CC(=O)OC1=C(C=CC=C1)C([O-])=O.CC(=O)OC1=C(C=CC=C1)C([O-])=O","InChI":"InChI=1S/4C9H8O4.2Cu/c4*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h4*2-5H,1H3,(H,11,12);;/q;;;;2*+2/p-4","InChIKey":"BXBJCCCIFADZBU-UHFFFAOYSA-J","Average Mass":843.696,"Monoisotopic Mass":841.99693}
{"CAS":"463-82-1","Substance Name":"Propane, 2,2-dimethyl-","IUPAC Name":"2,2-Dimethylpropane","Molecular Formula":"C5H12","SMILES":"CC(C)(C)C","InChI":"InChI=1S/C5H12/c1-5(2,3)4/h1-4H3","InChIKey":"CRSOQBOWXPBRES-UHFFFAOYSA-N","Average Mass":72.151,"Monoisotopic Mass":72.0939}
{"CAS":"397864-44-7","Substance Name":"Fluticasone furoate","Molecular Formula":"C27H29F3O6S","SMILES":"[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1","InChIKey":"XTULMSXFIHGYFS-VLSRWLAYSA-N","Average Mass":538.58,"Monoisotopic Mass":538.16369}
{"CAS":"299-31-0","Substance Name":"D-Glucopyranose 6-(dihydrogen phosphate)","IUPAC Name":"6-O-Phosphono-D-glucopyranose","Molecular Formula":"C6H13O9P","SMILES":"OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1","InChIKey":"NBSCHQHZLSJFNQ-GASJEMHNSA-N","Average Mass":260.135,"Monoisotopic Mass":260.02972}
{"CAS":"22254-24-6","Substance Name":"Ipratropium bromide","IUPAC Name":"(1R,3r,5S,8r)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide","Molecular Formula":"C20H30BrNO3","SMILES":"[Br-].CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1","InChI":"InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21?;","InChIKey":"LHLMOSXCXGLMMN-WDTICOSOSA-M","Average Mass":412.368,"Monoisotopic Mass":411.14091}
{"CAS":"79-27-6","Substance Name":"1,1,2,2-Tetrabromoethane","IUPAC Name":"1,1,2,2-Tetrabromoethane","Molecular Formula":"C2H2Br4","SMILES":"BrC(Br)C(Br)Br","InChI":"InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H","InChIKey":"QXSZNDIIPUOQMB-UHFFFAOYSA-N","Average Mass":345.654,"Monoisotopic Mass":341.689}
{"CAS":"65700-73-4","Substance Name":"d-Naloxone","Molecular Formula":"C19H21NO4","SMILES":"[H][C@]12OC3=C(O)C=CC4=C3[C@]11CCN(CC=C)[C@@H](C4)[C@@]1(O)CCC2=O","InChI":"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m0/s1","InChIKey":"UZHSEJADLWPNLE-PIKADFDJSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"74014-51-0","Substance Name":"Propionylleucomycin","IUPAC Name":"(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-\n2-methyloxan-3-yl]oxy}-2,4-dimethyl-4-(propanoyloxy)oxan-3-yl butanoate (non-preferred name)","Molecular Formula":"C42H69NO15","SMILES":"CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)OC(=O)CC)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C","InChI":"InChI=1S/C42H69NO15/c1-11-16-32(48)55-40-27(6)53-34(23-42(40,7)58-31(47)12-2)56-37-26(5)54-41(36(50)35(37)43(8)9)57-38-28(19-20-44)21-24(3)29(45)18-15-13-14-17-25(4)52-33(49)22-30(46)39(38)51-10/h13-15,18,20,24-30,34-41,45-46,50H,11-12,16-17,19,21-23H2,1-10H3/b14-13+,18-15+/t24-,25-,26-,27+,28+,29+,30-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1","InChIKey":"VYWWNRMSAPEJLS-MDWYKHENSA-N","Average Mass":828.006,"Monoisotopic Mass":827.46672}
{"CAS":"132-65-0","Substance Name":"Dibenzothiophene","IUPAC Name":"Dibenzo[b,d]thiophene","Molecular Formula":"C12H8S","SMILES":"S1C2=C(C=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H","InChIKey":"IYYZUPMFVPLQIF-UHFFFAOYSA-N","Average Mass":184.26,"Monoisotopic Mass":184.03467}
{"CAS":"152-93-2","Substance Name":"Vicine","IUPAC Name":"6-Amino-4-hydroxy-2-imino-1,2-dihydropyrimidin-5-yl beta-D-glucopyranoside","Molecular Formula":"C10H16N4O7","SMILES":"NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=NC(=N)N1","InChI":"InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1","InChIKey":"KGNGTSCIQCLKEH-SYCVNHKBSA-N","Average Mass":304.259,"Monoisotopic Mass":304.1019}
{"CAS":"81489-69-2","Substance Name":"Taxagifine","Molecular Formula":"C37H44O13","SMILES":"[H][C@@]12CC(=O)[C@@]3(C)OC[C@]1(C)[C@@]3(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@H](C[C@H](OC(=O)\\C=C\\C3=CC=CC=C3)C(=C)[C@H]1[C@@H]2OC(C)=O)OC(C)=O","InChI":"InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28-,30-,31+,32-,33-,34-,35+,36+,37-/m0/s1","InChIKey":"FQCUWQFKTUBVLA-PGBLWRDZSA-N","Average Mass":696.746,"Monoisotopic Mass":696.27819}
{"CAS":"2581-69-3","Substance Name":"C.I. Disperse Orange 1","IUPAC Name":"4-[(4-Nitrophenyl)diazenyl]-N-phenylaniline","Molecular Formula":"C18H14N4O2","SMILES":"[O-][N+](=O)C1=CC=C(C=C1)N=NC1=CC=C(NC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H","InChIKey":"YFVXLROHJBSEDW-UHFFFAOYSA-N","Average Mass":318.336,"Monoisotopic Mass":318.11168}
{"CAS":"7077-34-1","Substance Name":"Trolnitrate","IUPAC Name":"Nitrilotri(ethane-2,1-diyl) trinitrate","Molecular Formula":"C6H12N4O9","SMILES":"[O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O","InChI":"InChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2","InChIKey":"HWKQNAWCHQMZHK-UHFFFAOYSA-N","Average Mass":284.181,"Monoisotopic Mass":284.06043}
{"CAS":"13587-19-4","Substance Name":"Cesium tungsten oxide (Cs2WO4)","IUPAC Name":"Caesium tungsten(6+) oxide (2/1/4)","Molecular Formula":"Cs2O4W","SMILES":"[O--].[O--].[O--].[O--].[Cs+].[Cs+].[W+6]","InChI":"InChI=1S/2Cs.4O.W/q2*+1;4*-2;+6","InChIKey":"ZKUFRUBJURCSKG-UHFFFAOYSA-N","Average Mass":513.65,"Monoisotopic Mass":513.74149}
{"CAS":"18840-47-6","Substance Name":"Gepefrine","IUPAC Name":"3-[(2S)-2-Aminopropyl]phenol","Molecular Formula":"C9H13NO","SMILES":"C[C@H](N)CC1=CC(O)=CC=C1","InChI":"InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/t7-/m0/s1","InChIKey":"WTDGMHYYGNJEKQ-ZETCQYMHSA-N","Average Mass":151.209,"Monoisotopic Mass":151.09971}
{"CAS":"51938-42-2","Substance Name":"Solanine"}
{"CAS":"39951-65-0","Substance Name":"8-Chloro-5-methoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine","IUPAC Name":"8-Chloro-5-methoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine","Molecular Formula":"C13H18ClNO","SMILES":"COC1=CC=C(Cl)C2=C1CCCC2N(C)C","InChI":"InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3","InChIKey":"MTWNWMGGMZUIMZ-UHFFFAOYSA-N","Average Mass":239.74,"Monoisotopic Mass":239.10769}
{"CAS":"1258226-87-7","Substance Name":"Ombitasvir","Molecular Formula":"C50H67N7O8","SMILES":"[H][C@]1(CC[C@]([H])(N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1","InChI":"InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1","InChIKey":"PIDFDZJZLOTZTM-KHVQSSSXSA-N","Average Mass":894.127,"Monoisotopic Mass":893.50511}
{"CAS":"71869-01-7","Substance Name":"Staphyloxanthin","IUPAC Name":"1-O-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-Hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl]-6-O-(12-methyltetradecanoyl)-beta-D-glucopyranose","Molecular Formula":"C51H78O8","SMILES":"CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1","InChIKey":"PDOUICUKTQRPHO-MENSNCDRSA-N","Average Mass":819.177,"Monoisotopic Mass":818.56967}
{"CAS":"639-58-7","Substance Name":"Triphenyltin chloride","IUPAC Name":"Chloro(triphenyl)stannane","Molecular Formula":"C18H15ClSn","SMILES":"Cl[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/3C6H5.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1","InChIKey":"NJVOZLGKTAPUTQ-UHFFFAOYSA-M","Average Mass":385.48,"Monoisotopic Mass":385.98843}
{"CAS":"1030377-33-3","Substance Name":"Suvorexant","IUPAC Name":"[(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone","Molecular Formula":"C23H23ClN6O2","SMILES":"C[C@@H]1CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2","InChI":"InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1","InChIKey":"JYTNQNCOQXFQPK-MRXNPFEDSA-N","Average Mass":450.93,"Monoisotopic Mass":450.1571}
{"CAS":"123-77-3","Substance Name":"Azodicarbonamide","IUPAC Name":"Diazene-1,2-dicarboxamide","Molecular Formula":"C2H4N4O2","SMILES":"NC(=O)N=NC(N)=O","InChI":"InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)","InChIKey":"XOZUGNYVDXMRKW-UHFFFAOYSA-N","Average Mass":116.08,"Monoisotopic Mass":116.03342}
{"CAS":"1113-59-3","Substance Name":"3-Bromo-2-oxopropionic acid","IUPAC Name":"3-Bromo-2-oxopropanoic acid","Molecular Formula":"C3H3BrO3","SMILES":"OC(=O)C(=O)CBr","InChI":"InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)","InChIKey":"PRRZDZJYSJLDBS-UHFFFAOYSA-N","Average Mass":166.958,"Monoisotopic Mass":165.92656}
{"CAS":"516-03-0","Substance Name":"Ferrous oxalate","IUPAC Name":"[Ethanedioato(2-)-kappa~2~O~1~,O~2~]iron","Molecular Formula":"C2FeO4","SMILES":"[Fe++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Fe/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"OWZIYWAUNZMLRT-UHFFFAOYSA-L","Average Mass":143.863,"Monoisotopic Mass":143.91459}
{"CAS":"1169-70-6","Substance Name":"Butyrfentanyl","IUPAC Name":"N-Phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide","Molecular Formula":"C23H30N2O","SMILES":"CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3","InChIKey":"QQOMYEQLWQJRKK-UHFFFAOYSA-N","Average Mass":350.506,"Monoisotopic Mass":350.23581}
{"CAS":"479-00-5","Substance Name":"Ergometrinine","IUPAC Name":"N-[(2S)-1-Hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8alpha-carboxamide","Molecular Formula":"C19H23N3O2","SMILES":"[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)C(=O)N[C@@H](C)CO","InChI":"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1","InChIKey":"WVVSZNPYNCNODU-PLQHRBFRSA-N","Average Mass":325.412,"Monoisotopic Mass":325.17903}
{"CAS":"526-91-0","Substance Name":"D-Xylonic acid","Molecular Formula":"C5H10O6","SMILES":"OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","InChI":"InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1","InChIKey":"QXKAIJAYHKCRRA-FLRLBIABSA-N","Average Mass":166.129,"Monoisotopic Mass":166.04774}
{"CAS":"119-96-0","Substance Name":"N-{2-Hydroxy-5-[4-(hydroxymethyl)-1,3,2-dithiarsolan-2-yl]phenyl}acetamide","IUPAC Name":"N-{2-Hydroxy-5-[4-(hydroxymethyl)-1,3,2-dithiarsolan-2-yl]phenyl}acetamide","Molecular Formula":"C11H14AsNO3S2","SMILES":"CC(=O)NC1=CC(=CC=C1O)[As]1SCC(CO)S1","InChI":"InChI=1/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)","InChIKey":"MRUDSZSRLQAPOG-UHFFFAOYSA-N","Average Mass":347.28,"Monoisotopic Mass":346.96311}
{"CAS":"39362-29-3","Substance Name":"Corexit"}
{"CAS":"2873-50-9","Substance Name":"1,2,3-Butatriene","IUPAC Name":"Butatriene","Molecular Formula":"C4H4","SMILES":"C=C=C=C","InChI":"InChI=1S/C4H4/c1-3-4-2/h1-2H2","InChIKey":"WHVXVDDUYCELKP-UHFFFAOYSA-N","Average Mass":52.076,"Monoisotopic Mass":52.0313}
{"CAS":"489-86-1","Substance Name":"5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, (3S,5R,8S)-","IUPAC Name":"2-[(3S,5R,8S)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol","Molecular Formula":"C15H26O","SMILES":"C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)(C)O","InChI":"InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1","InChIKey":"TWVJWDMOZJXUID-SDDRHHMPSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"9004-57-3","Substance Name":"Ethylcellulose"}
{"CAS":"194043-92-0","Substance Name":"Shea butter"}
{"CAS":"996-98-5","Substance Name":"Oxalyl hydrazide","IUPAC Name":"Ethanedihydrazide","Molecular Formula":"C2H6N4O2","SMILES":"NNC(=O)C(=O)NN","InChI":"InChI=1S/C2H6N4O2/c3-5-1(7)2(8)6-4/h3-4H2,(H,5,7)(H,6,8)","InChIKey":"SWRGUMCEJHQWEE-UHFFFAOYSA-N","Average Mass":118.096,"Monoisotopic Mass":118.04908}
{"CAS":"67711-98-2","Substance Name":"Slags, dore furnace"}
{"CAS":"20901-21-7","Substance Name":"Disulfur monoxide","IUPAC Name":"1lambda~4~-Disulfenone","Molecular Formula":"OS2","SMILES":"O=S=S","InChI":"InChI=1S/OS2/c1-3-2","InChIKey":"TXKMVPPZCYKFAC-UHFFFAOYSA-N","Average Mass":80.12,"Monoisotopic Mass":79.93906}
{"CAS":"58436-28-5","Substance Name":"Dihydroresveratrol","IUPAC Name":"5-[2-(4-Hydroxyphenyl)ethyl]benzene-1,3-diol","Molecular Formula":"C14H14O3","SMILES":"OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2","InChIKey":"HITJFUSPLYBJPE-UHFFFAOYSA-N","Average Mass":230.263,"Monoisotopic Mass":230.09429}
{"CAS":"1004997-71-0","Substance Name":"6-(1H-Imidazol-1-yl)-2-phenylquinazoline","IUPAC Name":"6-(1H-Imidazol-1-yl)-2-phenylquinazoline","Molecular Formula":"C17H12N4","SMILES":"C1=CN(C=N1)C1=CC2=CN=C(N=C2C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H12N4/c1-2-4-13(5-3-1)17-19-11-14-10-15(6-7-16(14)20-17)21-9-8-18-12-21/h1-12H","InChIKey":"CSZGXYBGYFNSCO-UHFFFAOYSA-N","Average Mass":272.311,"Monoisotopic Mass":272.1062}
{"CAS":"808732-98-1","Substance Name":"Rislenemdaz","Molecular Formula":"C19H23FN4O2","SMILES":"CC1=CC=C(COC(=O)N2CC[C@H](CNC3=NC=CC=N3)[C@H](F)C2)C=C1","InChI":"InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1","InChIKey":"RECBFDWSXWAXHY-IAGOWNOFSA-N","Average Mass":358.417,"Monoisotopic Mass":358.1805}
{"CAS":"5300-03-8","Substance Name":"9-cis- Retinoic acid","IUPAC Name":"(9cis)-Retinoic acid","Molecular Formula":"C20H28O2","SMILES":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C(\\C)=C\\C(O)=O","InChI":"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+","InChIKey":"SHGAZHPCJJPHSC-ZVCIMWCZSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"12081-16-2","Substance Name":"Di-mu-chlorotetrakis(ethylene)dirhodium","Molecular Formula":"C8H16Cl2Rh2","SMILES":"Cl[Rh].Cl[Rh].C=C.C=C.C=C.C=C","Average Mass":388.93,"Monoisotopic Mass":387.87391}
{"CAS":"34080-08-5","Substance Name":"Protopanaxatriol","IUPAC Name":"Dammar-24-ene-3beta,6alpha,12beta,20-tetrol","Molecular Formula":"C30H52O4","SMILES":"[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@@H](O)C[C@@]21C)C(C)(O)CCC=C(C)C","InChI":"InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1","InChIKey":"SHCBCKBYTHZQGZ-CJPZEJHVSA-N","Average Mass":476.742,"Monoisotopic Mass":476.38656}
{"CAS":"1236566-87-2","Substance Name":"N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]amino]benzoyl]glutamic acid","IUPAC Name":"N-(4-{[(2,4-Diaminopteridin-6-yl)methyl]amino}benzoyl)glutamic acid","Molecular Formula":"C19H20N8O5","SMILES":"NC1=NC(N)=C2N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=NC2=N1","InChI":"InChI=1/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)","InChIKey":"TVZGACDUOSZQKY-UHFFFAOYSA-N","Average Mass":440.42,"Monoisotopic Mass":440.15567}
{"CAS":"39080-67-6","Substance Name":"7-Chloro-5-(2,6-difluorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one","IUPAC Name":"7-Chloro-5-(2,6-difluorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H11ClF2N2O","SMILES":"CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=C(F)C=CC=C1F","InChI":"InChI=1S/C16H11ClF2N2O/c1-21-13-6-5-9(17)7-10(13)16(20-8-14(21)22)15-11(18)3-2-4-12(15)19/h2-7H,8H2,1H3","InChIKey":"DUNFPASORLTEGN-UHFFFAOYSA-N","Average Mass":320.72,"Monoisotopic Mass":320.0528}
{"CAS":"626-17-5","Substance Name":"1,3-Benzenedicarbonitrile","IUPAC Name":"Benzene-1,3-dicarbonitrile","Molecular Formula":"C8H4N2","SMILES":"N#CC1=CC(=CC=C1)C#N","InChI":"InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H","InChIKey":"LAQPNDIUHRHNCV-UHFFFAOYSA-N","Average Mass":128.134,"Monoisotopic Mass":128.03745}
{"CAS":"NOCAS_1337650","Substance Name":"Etonitazepipne","Molecular Formula":"C23H28N4O3","SMILES":"CCOC1=CC=C(CC2=NC3=CC(=CC=C3N2CCN2CCCCC2)[N+]([O-])=O)C=C1","InChI":"InChI=1S/C23H28N4O3/c1-2-30-20-9-6-18(7-10-20)16-23-24-21-17-19(27(28)29)8-11-22(21)26(23)15-14-25-12-4-3-5-13-25/h6-11,17H,2-5,12-16H2,1H3","InChIKey":"UMGXRAISFRUVKD-UHFFFAOYSA-N","Average Mass":408.502,"Monoisotopic Mass":408.21614}
{"CAS":"312-45-8","Substance Name":"Hemicholinium dibromide","IUPAC Name":"2,2'-([1,1'-Biphenyl]-4,4'-diyl)bis(2-hydroxy-4,4-dimethylmorpholin-4-ium) dibromide","Molecular Formula":"C24H34Br2N2O4","SMILES":"[Br-].[Br-].C[N+]1(C)CCOC(O)(C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1(O)C[N+](C)(C)CCO1","InChI":"InChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2","InChIKey":"OPYKHUMNFAMIBL-UHFFFAOYSA-L","Average Mass":574.354,"Monoisotopic Mass":572.08853}
{"CAS":"NOCAS_1028484","Substance Name":"3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-1-piperazinyl)-1-phenylpropyl decanoate","Molecular Formula":"C38H50F2N2O3","SMILES":"CCCCCCCCCC(=O)OC(CCN1CCN(CCOC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C38H50F2N2O3/c1-2-3-4-5-6-7-11-14-37(43)45-36(31-12-9-8-10-13-31)23-24-41-25-27-42(28-26-41)29-30-44-38(32-15-19-34(39)20-16-32)33-17-21-35(40)22-18-33/h8-10,12-13,15-22,36,38H,2-7,11,14,23-30H2,1H3","InChIKey":"IXQPQADYPIEKQC-UHFFFAOYNA-N","Average Mass":620.826,"Monoisotopic Mass":620.37895}
{"CAS":"80474-14-2","Substance Name":"Fluticasone propionate","IUPAC Name":"6alpha,9-Difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate","Molecular Formula":"C25H31F3O5S","SMILES":"[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1","InChIKey":"WMWTYOKRWGGJOA-CENSZEJFSA-N","Average Mass":500.57,"Monoisotopic Mass":500.18443}
{"CAS":"20562-03-2","Substance Name":"alpha-Chaconine","IUPAC Name":"Solanid-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside","Molecular Formula":"C45H73NO14","SMILES":"[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1","InChIKey":"TYNQWWGVEGFKRU-AJDPQWBVSA-N","Average Mass":852.072,"Monoisotopic Mass":851.50311}
{"CAS":"12504-41-5","Substance Name":"Silicon monosulfide"}
{"CAS":"454-50-2","Substance Name":"Methanetricarbonitrile","IUPAC Name":"Methanetricarbonitrile","Molecular Formula":"C4HN3","SMILES":"N#CC(C#N)C#N","InChI":"InChI=1S/C4HN3/c5-1-4(2-6)3-7/h4H","InChIKey":"HFWIMJHBCIGYFH-UHFFFAOYSA-N","Average Mass":91.073,"Monoisotopic Mass":91.01705}
{"CAS":"641-38-3","Substance Name":"Alternariol","IUPAC Name":"3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,d]pyran-6-one","Molecular Formula":"C14H10O5","SMILES":"CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1","InChI":"InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3","InChIKey":"CEBXXEKPIIDJHL-UHFFFAOYSA-N","Average Mass":258.229,"Monoisotopic Mass":258.05282}
{"CAS":"11138-11-7","Substance Name":"Barium iron oxide"}
{"CAS":"562-26-5","Substance Name":"1-(3-Hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester","IUPAC Name":"Ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C23H29NO3","SMILES":"CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3","InChIKey":"IPOPQVVNCFQFRK-UHFFFAOYSA-N","Average Mass":367.489,"Monoisotopic Mass":367.21474}
{"CAS":"146725-34-0","Substance Name":"Methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate","IUPAC Name":"Methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C15H17Cl2NO2","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC(Cl)=C(Cl)C=C1)N2","InChI":"InChI=1S/C15H17Cl2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3/t9-,10+,13+,14-/m0/s1","InChIKey":"JFUNLJPTPCQLIR-PJQZNRQZSA-N","Average Mass":314.21,"Monoisotopic Mass":313.06363}
{"CAS":"2152653-55-7","Substance Name":"1-Diazene-1,2-dicarboxylic acid, 1,2-bis(1-methylethyl) ester, (1Z)-","IUPAC Name":"Dipropan-2-yl (Z)-diazene-1,2-dicarboxylate","Molecular Formula":"C8H14N2O4","SMILES":"CC(C)OC(=O)\\N=N/C(=O)OC(C)C","InChI":"InChI=1S/C8H14N2O4/c1-5(2)13-7(11)9-10-8(12)14-6(3)4/h5-6H,1-4H3/b10-9-","InChIKey":"VVWRJUBEIPHGQF-KTKRTIGZSA-N","Average Mass":202.21,"Monoisotopic Mass":202.09536}
{"CAS":"12058-18-3","Substance Name":"Molybdenum selenide (MoSe2)","IUPAC Name":"Bis(selenido)molybdenum","Molecular Formula":"MoSe2","SMILES":"[Se]=[Mo]=[Se]","InChI":"InChI=1S/Mo.2Se","InChIKey":"MHWZQNGIEIYAQJ-UHFFFAOYSA-N","Average Mass":253.89,"Monoisotopic Mass":257.73845}
{"CAS":"302-84-1","Substance Name":"DL-Serine","IUPAC Name":"Serine","Molecular Formula":"C3H7NO3","SMILES":"NC(CO)C(O)=O","InChI":"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)","InChIKey":"MTCFGRXMJLQNBG-UHFFFAOYSA-N","Average Mass":105.093,"Monoisotopic Mass":105.04259}
{"CAS":"32795-44-1","Substance Name":"Acecainide","IUPAC Name":"4-Acetamido-N-[2-(diethylamino)ethyl]benzamide","Molecular Formula":"C15H23N3O2","SMILES":"CCN(CC)CCNC(=O)C1=CC=C(NC(C)=O)C=C1","InChI":"InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)","InChIKey":"KEECCEWTUVWFCV-UHFFFAOYSA-N","Average Mass":277.368,"Monoisotopic Mass":277.17903}
{"CAS":"26932-58-1","Substance Name":"Xanthoxin","Molecular Formula":"C15H22O3","SMILES":"CC(C=CC12OC1(C)CC(O)CC2(C)C)=CC=O","InChI":"InChI=1/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3","InChIKey":"ZTALKMXOHWQNIA-UHFFFAOYNA-N","Average Mass":250.338,"Monoisotopic Mass":250.15689}
{"CAS":"12208-07-0","Substance Name":"Diphosphane","IUPAC Name":"Diphosphane","Molecular Formula":"H4P2","SMILES":"PP","InChI":"InChI=1S/H4P2/c1-2/h1-2H2","InChIKey":"VURFVHCLMJOLKN-UHFFFAOYSA-N","Average Mass":65.98,"Monoisotopic Mass":65.97882}
{"CAS":"4098-71-9","Substance Name":"Isophorone diisocyanate","IUPAC Name":"5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane","Molecular Formula":"C12H18N2O2","SMILES":"CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O","InChI":"InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3","InChIKey":"NIMLQBUJDJZYEJ-UHFFFAOYSA-N","Average Mass":222.288,"Monoisotopic Mass":222.13683}
{"CAS":"510-25-8","Substance Name":"Belladonnine","IUPAC Name":"Bis[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)] 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate","Molecular Formula":"C34H42N2O4","SMILES":"CN1C2CCC1CC(C2)OC(=O)C1CCC(C(=O)OC2CC3CCC(C2)N3C)(C2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3","InChIKey":"GERIGMSHTUAXSI-UHFFFAOYSA-N","Average Mass":542.72,"Monoisotopic Mass":542.31446}
{"CAS":"156436-89-4","Substance Name":"Motexafin gadolinium","IUPAC Name":"Gadolinium acetate (1Z,7Z,12E,20E)-4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1~3,6~.1~8,11~.0~14,19~]\nheptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide (1/2/1) (non-preferred name)","Molecular Formula":"C52H72GdN5O14","SMILES":"CCC1=C2\\C=C3/N=C(/C=N/C4=C(C=C(OCCOCCOCCOC)C(OCCOCCOCCOC)=C4)\\N=C\\C4=N\\C(=C/C(N2[Gd](OC(C)=O)OC(C)=O)=C1CC)\\C(CCCO)=C4C)C(C)=C3CCCO","InChI":"InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;","InChIKey":"VAZLWPAHMORDGR-WRIGXHCHSA-L","Average Mass":1148.42,"Monoisotopic Mass":1148.43169}
{"CAS":"468-07-5","Substance Name":"Phenomorphan","IUPAC Name":"17-(2-Phenylethyl)morphinan-3-ol","Molecular Formula":"C24H29NO","SMILES":"OC1=CC2=C(C[C@@H]3[C@@H]4CCCC[C@]24CCN3CCC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2/t21-,23+,24+/m0/s1","InChIKey":"CFBQYWXPZVQQTN-QPTUXGOLSA-N","Average Mass":347.502,"Monoisotopic Mass":347.22492}
{"CAS":"13520-76-8","Substance Name":"Tungsten dichloride dioxide","Molecular Formula":"Cl3O3W","SMILES":"[O--].[O--].[O--].[Cl-].[Cl-].[Cl-].[W+6]","InChI":"InChI=1S/3ClH.3O.W/h3*1H;;;;/q;;;3*-2;+6/p-3","InChIKey":"OEMFVTTYKRUENN-UHFFFAOYSA-K","Average Mass":338.19,"Monoisotopic Mass":336.84388}
{"CAS":"127-22-0","Substance Name":"Taraxerol","Molecular Formula":"C30H50O","SMILES":"[H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C","InChI":"InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1","InChIKey":"GGGUGZHBAOMSFJ-GADYQYKKSA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"92-77-3","Substance Name":"3-Hydroxy-2-naphthanilide","IUPAC Name":"3-Hydroxy-N-phenylnaphthalene-2-carboxamide","Molecular Formula":"C17H13NO2","SMILES":"OC1=CC2=CC=CC=C2C=C1C(=O)NC1=CC=CC=C1","InChI":"InChI=1S/C17H13NO2/c19-16-11-13-7-5-4-6-12(13)10-15(16)17(20)18-14-8-2-1-3-9-14/h1-11,19H,(H,18,20)","InChIKey":"JFGQHAHJWJBOPD-UHFFFAOYSA-N","Average Mass":263.296,"Monoisotopic Mass":263.09463}
{"CAS":"1663-45-2","Substance Name":"Phosphine, 1,2-ethanediylbis[diphenyl-","IUPAC Name":"(Ethane-1,2-diyl)bis(diphenylphosphane)","Molecular Formula":"C26H24P2","SMILES":"C(CP(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2","InChIKey":"QFMZQPDHXULLKC-UHFFFAOYSA-N","Average Mass":398.426,"Monoisotopic Mass":398.13533}
{"CAS":"1867-62-5","Substance Name":"Uroporphyrinogen I","Molecular Formula":"C40H44N4O16","SMILES":"OC(=O)CCC1=C2CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CC(O)=O)C(CCC(O)=O)=C(CC(N2)=C1CC(O)=O)N5)N4)N3","InChI":"InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)","InChIKey":"QTTNOSKSLATGQB-UHFFFAOYSA-N","Average Mass":836.804,"Monoisotopic Mass":836.27523}
{"CAS":"1390-65-4","Substance Name":"Carmine"}
{"CAS":"106635-80-7","Substance Name":"Tafenoquine","IUPAC Name":"N~4~-{2,6-Dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine","Molecular Formula":"C24H28F3N3O3","SMILES":"COC1=CC(C)=C2C(OC3=CC(=CC=C3)C(F)(F)F)=C(OC)C=C(NC(C)CCCN)C2=N1","InChI":"InChI=1/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3","InChIKey":"LBHLFPGPEGDCJG-UHFFFAOYSA-N","Average Mass":463.501,"Monoisotopic Mass":463.20828}
{"CAS":"51-68-3","Substance Name":"Meclofenoxate","IUPAC Name":"2-(Dimethylamino)ethyl (4-chlorophenoxy)acetate","Molecular Formula":"C12H16ClNO3","SMILES":"CN(C)CCOC(=O)COC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3","InChIKey":"XZTYGFHCIAKPGJ-UHFFFAOYSA-N","Average Mass":257.71,"Monoisotopic Mass":257.08187}
{"CAS":"62-76-0","Substance Name":"Sodium oxalate","IUPAC Name":"Disodium ethanedioate","Molecular Formula":"C2Na2O4","SMILES":"[Na+].[Na+].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.2Na/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2","InChIKey":"ZNCPFRVNHGOPAG-UHFFFAOYSA-L","Average Mass":133.998,"Monoisotopic Mass":133.9592}
{"CAS":"187235-37-6","Substance Name":"PA-824","IUPAC Name":"(6S)-2-Nitro-6-{[4-(trifluoromethoxy)phenyl]methoxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine","Molecular Formula":"C14H12F3N3O5","SMILES":"[O-][N+](=O)C1=CN2C[C@@H](COC2=N1)OCC1=CC=C(OC(F)(F)F)C=C1","InChI":"InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1","InChIKey":"ZLHZLMOSPGACSZ-NSHDSACASA-N","Average Mass":359.261,"Monoisotopic Mass":359.0729}
{"CAS":"101860-00-8","Substance Name":"N-[1-(1-Methyl-2-phenylethyl)-4-piperidinyl]-N-phenylacetamide","IUPAC Name":"N-Phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]acetamide","Molecular Formula":"C22H28N2O","SMILES":"CC(CC1=CC=CC=C1)N1CCC(CC1)N(C(C)=O)C1=CC=CC=C1","InChI":"InChI=1/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3","InChIKey":"OKTLVZBUKMRPLL-UHFFFAOYSA-N","Average Mass":336.479,"Monoisotopic Mass":336.22016}
{"CAS":"116355-84-1","Substance Name":"Fumonisin B2","IUPAC Name":"(2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-Amino-16,18-dihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid","Molecular Formula":"C34H59NO14","SMILES":"CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O","InChI":"InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1","InChIKey":"UXDPXZQHTDAXOZ-STOIETHLSA-N","Average Mass":705.839,"Monoisotopic Mass":705.39356}
{"CAS":"7175-09-9","Substance Name":"Tilbroquinol","IUPAC Name":"7-Bromo-5-methylquinolin-8-ol","Molecular Formula":"C10H8BrNO","SMILES":"CC1=CC(Br)=C(O)C2=C1C=CC=N2","InChI":"InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3","InChIKey":"JMOVFFLYGIQXMM-UHFFFAOYSA-N","Average Mass":238.084,"Monoisotopic Mass":236.97893}
{"CAS":"5835-26-7","Substance Name":"Isopimaric acid","IUPAC Name":"13alpha-Pimara-7,15-dien-18-oic acid","Molecular Formula":"C20H30O2","SMILES":"C[C@@]1(CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(O)=O)C=C","InChI":"InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1","InChIKey":"MXYATHGRPJZBNA-KRFUXDQASA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"83366-66-9","Substance Name":"Nefazodone","IUPAC Name":"2-{3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one","Molecular Formula":"C25H32ClN5O2","SMILES":"CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1","InChI":"InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3","InChIKey":"VRBKIVRKKCLPHA-UHFFFAOYSA-N","Average Mass":470.01,"Monoisotopic Mass":469.22445}
{"CAS":"16941-32-5","Substance Name":"Glucagon","Molecular Formula":"C153H225N43O49S","SMILES":"[H]OC[C@H](N([H])C(=O)[C@H](CC1=CN=CN1[H])N([H])[H])C(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)N([H])CC(=O)N([H])[C@@H]([C@@H](C)O[H])C(=O)N([H])[C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H]([C@@H](C)O[H])C(=O)N([H])[C@@H](CO[H])C(=O)N([H])[C@@H](CC(=O)O[H])C(=O)N([H])[C@@H](CC1=CC=C(O[H])C=C1)C(=O)N([H])[C@@H](CO[H])C(=O)N([H])[C@@H](CCCCN([H])[H])C(=O)N([H])[C@@H](CC1=CC=C(O[H])C=C1)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CC(=O)O[H])C(=O)N([H])[C@@H](CO[H])C(=O)N([H])[C@@H](CCCN([H])C(=N[H])N([H])[H])C(=O)N([H])[C@@H](CCCN([H])C(=N[H])N([H])[H])C(=O)N([H])[C@@H](C)C(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)N([H])[C@@H](CC(=O)O[H])C(=O)N([H])[C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)N([H])[C@@H](CC1=CN([H])C2=C1C=CC=C2)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CCSC)C(=O)N([H])[C@@H](CC(=O)N([H])[H])C(=O)N([H])[C@@H]([C@@H](C)O[H])C(=O)O[H]","InChI":"InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1","InChIKey":"MASNOZXLGMXCHN-ZLPAWPGGSA-N","Average Mass":3482.8,"Monoisotopic Mass":3480.6157}
{"CAS":"16919-58-7","Substance Name":"Ammonium hexachloroplatinate(IV)","IUPAC Name":"Diammonium hexachloridoplatinate(2-)","Molecular Formula":"Cl6H8N2Pt","SMILES":"[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/6ClH.2H3N.Pt/h6*1H;2*1H3;/q;;;;;;;;+4/p-4","InChIKey":"PCCGQTHFYHJATL-UHFFFAOYSA-J","Average Mass":443.86,"Monoisotopic Mass":440.84666}
{"CAS":"13450-90-3","Substance Name":"Gallium trichloride","IUPAC Name":"Gallium trichloride","Molecular Formula":"Cl3Ga","SMILES":"Cl[Ga](Cl)Cl","InChI":"InChI=1S/3ClH.Ga/h3*1H;/q;;;+3/p-3","InChIKey":"UPWPDUACHOATKO-UHFFFAOYSA-K","Average Mass":176.07,"Monoisotopic Mass":173.83213}
{"CAS":"380917-97-5","Substance Name":"Perampanel","IUPAC Name":"2-(6'-Oxo-1'-phenyl-1',6'-dihydro[2,3'-bipyridin]-5'-yl)benzonitrile","Molecular Formula":"C23H15N3O","SMILES":"O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=CC=CC=N1)C1=CC=CC=C1","InChI":"InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H","InChIKey":"PRMWGUBFXWROHD-UHFFFAOYSA-N","Average Mass":349.393,"Monoisotopic Mass":349.12151}
{"CAS":"12039-11-1","Substance Name":"Uranium monosulfide","IUPAC Name":"(Sulfido)uranium","Molecular Formula":"SU","SMILES":"S=[U]","InChI":"InChI=1S/S.U","InChIKey":"BFEBVEVTVKJYGD-UHFFFAOYSA-N","Average Mass":270.09,"Monoisotopic Mass":270.02286}
{"CAS":"12036-35-0","Substance Name":"Rhodium oxide (Rh2O3)","IUPAC Name":"Rhodium(3+) oxide (2/3)","Molecular Formula":"O3Rh2","SMILES":"[O--].[O--].[O--].[Rh+3].[Rh+3]","InChI":"InChI=1S/3O.2Rh/q3*-2;2*+3","InChIKey":"XBBXDTCPEWHXKL-UHFFFAOYSA-N","Average Mass":253.808,"Monoisotopic Mass":253.79574}
{"CAS":"10453-86-8","Substance Name":"Resmethrin","IUPAC Name":"(5-Benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C22H26O3","SMILES":"CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C","InChI":"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3","InChIKey":"VEMKTZHHVJILDY-UHFFFAOYSA-N","Average Mass":338.447,"Monoisotopic Mass":338.1882}
{"CAS":"23693-32-5","Substance Name":"1-(5-Ethoxy-2,4-dimethoxyphenyl)-2-propanamine","IUPAC Name":"1-(5-Ethoxy-2,4-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C13H21NO3","SMILES":"CCOC1=C(OC)C=C(OC)C(CC(C)N)=C1","InChI":"InChI=1/C13H21NO3/c1-5-17-13-7-10(6-9(2)14)11(15-3)8-12(13)16-4/h7-9H,5-6,14H2,1-4H3","InChIKey":"NAMNXRTWJMASNT-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"553-39-9","Substance Name":"Allenolic acid","IUPAC Name":"3-(6-Hydroxynaphthalen-2-yl)propanoic acid","Molecular Formula":"C13H12O3","SMILES":"OC(=O)CCC1=CC2=C(C=C1)C=C(O)C=C2","InChI":"InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)","InChIKey":"NHGXZNWPADXVOA-UHFFFAOYSA-N","Average Mass":216.236,"Monoisotopic Mass":216.07864}
{"CAS":"495-62-5","Substance Name":"2-Methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-ene","IUPAC Name":"1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene","Molecular Formula":"C15H24","SMILES":"CC(C)=CCCC(C)=C1CCC(C)=CC1","InChI":"InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3","InChIKey":"XBGUIVFBMBVUEG-UHFFFAOYSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"6358-31-2","Substance Name":"C.I. Pigment Yellow 74","IUPAC Name":"2-[(2-Methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide","Molecular Formula":"C18H18N4O6","SMILES":"COC1=CC=CC=C1NC(=O)C(N=NC1=CC=C(C=C1OC)[N+]([O-])=O)C(C)=O","InChI":"InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)","InChIKey":"ZTISORAUJJGACZ-UHFFFAOYSA-N","Average Mass":386.364,"Monoisotopic Mass":386.12263}
{"CAS":"130497-33-5","Substance Name":"BRL 52537","IUPAC Name":"2-(3,4-Dichlorophenyl)-1-{2-[(pyrrolidin-1-yl)methyl]piperidin-1-yl}ethan-1-one","Molecular Formula":"C18H24Cl2N2O","SMILES":"ClC1=C(Cl)C=C(CC(=O)N2CCCCC2CN2CCCC2)C=C1","InChI":"InChI=1/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2","InChIKey":"GHCCBWMZKJQGLS-UHFFFAOYSA-N","Average Mass":355.3,"Monoisotopic Mass":354.12657}
{"CAS":"NOCAS_1336071","Substance Name":"6'-Guanidinonaltrindole","Molecular Formula":"C27H29N5O3","SMILES":"NC(=N)NC1=CC=C2C(NC3=C2C[C@@]2(O)[C@H]4CC5=CC=C(O)C6=C5[C@@]2(CCN4CC2CC2)[C@H]3O6)=C1","InChI":"InChI=1/C27H29N5O3/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/s2","InChIKey":"XDKOGAAFSBGLBO-MVSYCOJZNA-N","Average Mass":471.561,"Monoisotopic Mass":471.22704}
{"CAS":"12031-63-9","Substance Name":"Lithium niobate","IUPAC Name":"Lithium tris(oxido)niobate(1-)","Molecular Formula":"LiNbO3","SMILES":"[Li+].[O--][Nb+5]([O--])[O--]","InChI":"InChI=1S/Li.Nb.3O/q+1;+5;3*-2","InChIKey":"PSVBHJWAIYBPRO-UHFFFAOYSA-N","Average Mass":147.84,"Monoisotopic Mass":147.90712}
{"CAS":"3658-80-8","Substance Name":"Trisulfide, dimethyl","IUPAC Name":"Dimethyltrisulfane","Molecular Formula":"C2H6S3","SMILES":"CSSSC","InChI":"InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3","InChIKey":"YWHLKYXPLRWGSE-UHFFFAOYSA-N","Average Mass":126.25,"Monoisotopic Mass":125.96316}
{"CAS":"597-63-7","Substance Name":"Germane, tetraethyl-","IUPAC Name":"Tetraethylgermane","Molecular Formula":"C8H20Ge","SMILES":"CC[Ge](CC)(CC)CC","InChI":"InChI=1S/C8H20Ge/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3","InChIKey":"QQXSEZVCKAEYQJ-UHFFFAOYSA-N","Average Mass":188.878,"Monoisotopic Mass":190.07768}
{"CAS":"502-64-7","Substance Name":"Neurosporene","Molecular Formula":"C40H58","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+","InChIKey":"ATCICVFRSJQYDV-XILUKMICSA-N","Average Mass":538.904,"Monoisotopic Mass":538.45385}
{"CAS":"6903-07-7","Substance Name":"5-Methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-1,3-benzenediol","Molecular Formula":"C22H32O2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC1=C(O)C=C(C)C=C1O","InChI":"InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+","InChIKey":"PZHNKNRPGLTZPO-VZRGJMDUSA-N","Average Mass":328.496,"Monoisotopic Mass":328.24023}
{"CAS":"31993-01-8","Substance Name":"3-Hydroxy-6-methyl-2-phenylazopyridine","IUPAC Name":"6-Methyl-2-(phenyldiazenyl)pyridin-3-ol","Molecular Formula":"C12H11N3O","SMILES":"CC1=NC(N=NC2=CC=CC=C2)=C(O)C=C1","InChI":"InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,16H,1H3","InChIKey":"LOCPVWIREQIGNQ-UHFFFAOYSA-N","Average Mass":213.24,"Monoisotopic Mass":213.09021}
{"CAS":"114162-64-0","Substance Name":"beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)","IUPAC Name":"Cyclohexanamine--5-bromo-4-chloro-1H-indol-3-yl beta-D-glucopyranosiduronic acid (1/1)","Molecular Formula":"C20H26BrClN2O7","SMILES":"NC1CCCCC1.O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=C2C(Cl)=C(Br)C=C3)O[C@@H]([C@H]1O)C(O)=O","InChI":"InChI=1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1","InChIKey":"JXCKZXHCJOVIAV-CYRSAHDMSA-N","Average Mass":521.79,"Monoisotopic Mass":520.06119}
{"CAS":"NOCAS_1030073","Substance Name":"N-(3,3-Diphenylpropyl)-2-phenyl-4-quinazolinamine","Molecular Formula":"C29H25N3","SMILES":"C(CC(C1=CC=CC=C1)C1=CC=CC=C1)NC1=C2C=CC=CC2=NC(=N1)C1=CC=CC=C1","InChI":"InChI=1S/C29H25N3/c1-4-12-22(13-5-1)25(23-14-6-2-7-15-23)20-21-30-29-26-18-10-11-19-27(26)31-28(32-29)24-16-8-3-9-17-24/h1-19,25H,20-21H2,(H,30,31,32)","InChIKey":"HQPGYRVHOIKOIE-UHFFFAOYSA-N","Average Mass":415.54,"Monoisotopic Mass":415.20485}
{"CAS":"31082-90-3","Substance Name":"2,3-Dihydroxycinnamic acid","Molecular Formula":"C9H8O4","SMILES":"OC(=O)\\C=C\\C1=C(O)C(O)=CC=C1","InChI":"InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+","InChIKey":"SIUKXCMDYPYCLH-SNAWJCMRSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"13536-84-0","Substance Name":"Uranium difluoride dioxide","IUPAC Name":"Difluorido[bis(oxido)]uranium","Molecular Formula":"F2O2U","SMILES":"F[U](F)(=O)=O","InChI":"InChI=1S/2FH.2O.U/h2*1H;;;/q;;;;+2/p-2","InChIKey":"KCKICANVXIVOLK-UHFFFAOYSA-L","Average Mass":308.024,"Monoisotopic Mass":308.03743}
{"CAS":"355-02-2","Substance Name":"Perfluoromethylcyclohexane","IUPAC Name":"Undecafluoro(trifluoromethyl)cyclohexane","Molecular Formula":"C7F14","SMILES":"FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F","InChI":"InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12","InChIKey":"QIROQPWSJUXOJC-UHFFFAOYSA-N","Average Mass":350.055,"Monoisotopic Mass":349.97764}
{"CAS":"122-99-6","Substance Name":"2-Phenoxyethanol","IUPAC Name":"2-Phenoxyethan-1-ol","Molecular Formula":"C8H10O2","SMILES":"OCCOC1=CC=CC=C1","InChI":"InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2","InChIKey":"QCDWFXQBSFUVSP-UHFFFAOYSA-N","Average Mass":138.166,"Monoisotopic Mass":138.06808}
{"CAS":"67-62-9","Substance Name":"Methoxyamine","IUPAC Name":"O-Methylhydroxylamine","Molecular Formula":"CH5NO","SMILES":"CON","InChI":"InChI=1S/CH5NO/c1-3-2/h2H2,1H3","InChIKey":"GMPKIPWJBDOURN-UHFFFAOYSA-N","Average Mass":47.057,"Monoisotopic Mass":47.03711}
{"CAS":"61233-19-0","Substance Name":"Formaldehyde dimer","IUPAC Name":"1,3-Dioxetane","Molecular Formula":"C2H4O2","SMILES":"C1OCO1","InChI":"InChI=1S/C2H4O2/c1-3-2-4-1/h1-2H2","InChIKey":"GFAJOMHUNNCCJQ-UHFFFAOYSA-N","Average Mass":60.052,"Monoisotopic Mass":60.02113}
{"CAS":"90729-43-4","Substance Name":"Ebastine","IUPAC Name":"1-(4-tert-Butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one","Molecular Formula":"C32H39NO2","SMILES":"CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3","InChIKey":"MJJALKDDGIKVBE-UHFFFAOYSA-N","Average Mass":469.669,"Monoisotopic Mass":469.29808}
{"CAS":"1708-29-8","Substance Name":"2,5-Dihydrofuran","IUPAC Name":"2,5-Dihydrofuran","Molecular Formula":"C4H6O","SMILES":"C1OCC=C1","InChI":"InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2","InChIKey":"ARGCQEVBJHPOGB-UHFFFAOYSA-N","Average Mass":70.091,"Monoisotopic Mass":70.04187}
{"CAS":"4696-76-8","Substance Name":"Kanamycin B","IUPAC Name":"(1R,2S,3S,4R,6S)-4,6-Diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside","Molecular Formula":"C18H37N5O10","SMILES":"NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1","InChIKey":"SKKLOUVUUNMCJE-FQSMHNGLSA-N","Average Mass":483.519,"Monoisotopic Mass":483.25404}
{"CAS":"998-40-3","Substance Name":"Tributylphosphine","IUPAC Name":"Tributylphosphane","Molecular Formula":"C12H27P","SMILES":"CCCCP(CCCC)CCCC","InChI":"InChI=1S/C12H27P/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","InChIKey":"TUQOTMZNTHZOKS-UHFFFAOYSA-N","Average Mass":202.322,"Monoisotopic Mass":202.18504}
{"CAS":"34866-47-2","Substance Name":"N-{5-[2-(tert-Butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea","IUPAC Name":"N-{5-[2-(tert-Butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea","Molecular Formula":"C13H21N3O3","SMILES":"CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1","InChI":"InChI=1/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)","InChIKey":"KEMXXQOFIRIICG-UHFFFAOYSA-N","Average Mass":267.329,"Monoisotopic Mass":267.15829}
{"CAS":"139110-80-8","Substance Name":"Zanamivir","IUPAC Name":"5-Acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid","Molecular Formula":"C12H20N4O7","SMILES":"CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O","InChI":"InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1","InChIKey":"ARAIBEBZBOPLMB-UFGQHTETSA-N","Average Mass":332.313,"Monoisotopic Mass":332.1332}
{"CAS":"628-20-6","Substance Name":"4-Chlorobutyronitrile","IUPAC Name":"4-Chlorobutanenitrile","Molecular Formula":"C4H6ClN","SMILES":"ClCCCC#N","InChI":"InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2","InChIKey":"ZFCFBWSVQWGOJJ-UHFFFAOYSA-N","Average Mass":103.55,"Monoisotopic Mass":103.01888}
{"CAS":"28172-17-0","Substance Name":"6,6,9-Trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","IUPAC Name":"6,6,9-Trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C19H26O2","SMILES":"CCCC1=CC(O)=C2C3C=C(C)CCC3C(C)(C)OC2=C1","InChI":"InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3","InChIKey":"ZROLHBHDLIHEMS-UHFFFAOYSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"61-72-3","Substance Name":"6-(3-o-Chlorophenyl-5-methylisoxazol-4-ylamido) penicillanic acid","IUPAC Name":"(2S,5R,6R)-6-{[3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C19H18ClN3O5S","SMILES":"CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1Cl","InChI":"InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1","InChIKey":"LQOLIRLGBULYKD-JKIFEVAISA-N","Average Mass":435.88,"Monoisotopic Mass":435.06557}
{"CAS":"118-96-7","Substance Name":"2,4,6-Trinitrotoluene","IUPAC Name":"2-Methyl-1,3,5-trinitrobenzene","Molecular Formula":"C7H5N3O6","SMILES":"CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3","InChIKey":"SPSSULHKWOKEEL-UHFFFAOYSA-N","Average Mass":227.132,"Monoisotopic Mass":227.01783}
{"CAS":"499-40-1","Substance Name":"D-Isomaltose","IUPAC Name":"4-O-beta-D-Glucopyranosyl-D-allose","Molecular Formula":"C12H22O11","SMILES":"[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1","InChIKey":"DKXNBNKWCZZMJT-ZJQKFIHMSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"1221743-01-6","Substance Name":"Graphane"}
{"CAS":"84652-33-5","Substance Name":"Decinnamoyltaxinine J","Molecular Formula":"C30H42O11","SMILES":"[H][C@@]1(C[C@H](O)C(=C)[C@@]2([H])[C@H](OC(C)=O)[C@@]3([H])C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C)C3(C)C)OC(C)=O","InChI":"InChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20-,21+,22+,23+,25+,26-,27-,28+,30-/m1/s1","InChIKey":"NTRHFSRAAXRZLC-IVPKWLQDSA-N","Average Mass":578.655,"Monoisotopic Mass":578.27271}
{"CAS":"2236-60-4","Substance Name":"2-Amino-4-hydroxypteridine","IUPAC Name":"2-Aminopteridin-4(1H)-one","Molecular Formula":"C6H5N5O","SMILES":"NC1=NC(=O)C2=NC=CN=C2N1","InChI":"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)","InChIKey":"HNXQXTQTPAJEJL-UHFFFAOYSA-N","Average Mass":163.14,"Monoisotopic Mass":163.04941}
{"CAS":"12093-05-9","Substance Name":"1,3,5,7-Cyclooctatetraeneiron tricarbonyl","Molecular Formula":"C11H8FeO3","SMILES":"[O+]#C[Fe](C#[O+])C#[O+].[H]C1=C([H])C([H])=C([H])C=CC=C1","InChI":"InChI=1S/C8H8.3CO.Fe/c1-2-4-6-8-7-5-3-1;3*1-2;/h1-8H;;;;/q;3*+1;/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5+,8-6+,8-7-;;;;","InChIKey":"WPRBOGXSRMNNEW-QBYNYQHESA-N","Average Mass":244.025,"Monoisotopic Mass":243.98063}
{"CAS":"2474-72-8","Substance Name":"Hydroxyquinone","IUPAC Name":"2-Hydroxycyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C6H4O3","SMILES":"OC1=CC(=O)C=CC1=O","InChI":"InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H","InChIKey":"GPLIMIJPIZGPIF-UHFFFAOYSA-N","Average Mass":124.095,"Monoisotopic Mass":124.01604}
{"CAS":"857652-30-3","Substance Name":"1,1-Dimethylethyl 4-[[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy]-1-piperidinecarboxylate","IUPAC Name":"tert-Butyl 4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methoxy}piperidine-1-carboxylate","Molecular Formula":"C18H24N4O4","SMILES":"CC(C)(C)OC(=O)N1CCC(CC1)OCC1=NC(=NO1)C1=CC=NC=C1","InChI":"InChI=1S/C18H24N4O4/c1-18(2,3)25-17(23)22-10-6-14(7-11-22)24-12-15-20-16(21-26-15)13-4-8-19-9-5-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3","InChIKey":"LHZWKWCEAXQUMX-UHFFFAOYSA-N","Average Mass":360.414,"Monoisotopic Mass":360.17976}
{"CAS":"25619-60-7","Substance Name":"Tetramethylbenzene"}
{"CAS":"54084-26-3","Substance Name":"Copernicium"}
{"CAS":"138-86-3","Substance Name":"Limonene","IUPAC Name":"1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene","Molecular Formula":"C10H16","SMILES":"CC(=C)C1CCC(C)=CC1","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","InChIKey":"XMGQYMWWDOXHJM-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"3790-78-1","Substance Name":"cis-Nerolidol","IUPAC Name":"(6Z)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol","Molecular Formula":"C15H26O","SMILES":"CC(C)=CCC\\C(C)=C/CCC(C)(O)C=C","InChI":"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-","InChIKey":"FQTLCLSUCSAZDY-KAMYIIQDSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"23094-71-5","Substance Name":"Chebulagic acid","Molecular Formula":"C41H30O27","SMILES":"OC1C2C(CC(O)=O)C(=O)OC3C4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(OC1=O)=C23)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)O4","InChI":"InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)","InChIKey":"HGJXAVROWQLCTP-UHFFFAOYSA-N","Average Mass":954.664,"Monoisotopic Mass":954.09745}
{"CAS":"51246-91-4","Substance Name":"Xylosan","Molecular Formula":"C5H8O4","SMILES":"[H][C@]12CO[C@]([H])(O1)[C@H](O)[C@H]2O","InChI":"InChI=1S/C5H8O4/c6-3-2-1-8-5(9-2)4(3)7/h2-7H,1H2/t2-,3+,4-,5-/m1/s1","InChIKey":"OYJJPEGOLXZHDM-KKQCNMDGSA-N","Average Mass":132.115,"Monoisotopic Mass":132.04226}
{"CAS":"64840-90-0","Substance Name":"Eperisone","IUPAC Name":"1-(4-Ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one","Molecular Formula":"C17H25NO","SMILES":"CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1","InChI":"InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3","InChIKey":"SQUNAWUMZGQQJD-UHFFFAOYSA-N","Average Mass":259.393,"Monoisotopic Mass":259.19361}
{"CAS":"97-02-9","Substance Name":"2,4-Dinitroaniline","IUPAC Name":"2,4-Dinitroaniline","Molecular Formula":"C6H5N3O4","SMILES":"NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","InChIKey":"LXQOQPGNCGEELI-UHFFFAOYSA-N","Average Mass":183.123,"Monoisotopic Mass":183.02801}
{"CAS":"149950-60-7","Substance Name":"Emivirine","IUPAC Name":"6-Benzyl-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C17H22N2O3","SMILES":"CCOCN1C(=O)NC(=O)C(C(C)C)=C1CC1=CC=CC=C1","InChI":"InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)","InChIKey":"MLILORUFDVLTSP-UHFFFAOYSA-N","Average Mass":302.374,"Monoisotopic Mass":302.16304}
{"CAS":"879085-55-9","Substance Name":"Vismodegib","IUPAC Name":"2-Chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-(methanesulfonyl)benzamide","Molecular Formula":"C19H14Cl2N2O3S","SMILES":"CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC(=C(Cl)C=C1)C1=CC=CC=N1","InChI":"InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)","InChIKey":"BPQMGSKTAYIVFO-UHFFFAOYSA-N","Average Mass":421.29,"Monoisotopic Mass":420.01022}
{"CAS":"100-37-8","Substance Name":"N,N-Diethylethanolamine","IUPAC Name":"2-(Diethylamino)ethan-1-ol","Molecular Formula":"C6H15NO","SMILES":"CCN(CC)CCO","InChI":"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","InChIKey":"BFSVOASYOCHEOV-UHFFFAOYSA-N","Average Mass":117.192,"Monoisotopic Mass":117.11536}
{"CAS":"2747-16-2","Substance Name":"4-Hydroxy-17alpha-methyl-19-nortestosterone","IUPAC Name":"4,17beta-Dihydroxy-17alpha-methylestr-4-en-3-one","Molecular Formula":"C19H28O3","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H28O3/c1-18-9-7-12-11-5-6-16(20)17(21)14(11)4-3-13(12)15(18)8-10-19(18,2)22/h11-13,15,21-22H,3-10H2,1-2H3/t11-,12-,13-,15+,18+,19+/m1/s1","InChIKey":"CLNUZOCYKSHICX-FAHHUNKHSA-N","Average Mass":304.43,"Monoisotopic Mass":304.20385}
{"CAS":"135326-11-3","Substance Name":"Dihydrogen [N-[(2S)-2-[Bis(carboxymethyl)amino]-3-(p-ethoxyphenyl)propyl]-N-[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]gadolinate(2-)","IUPAC Name":"Dihydrogen {N-[2-{bis[(carboxy-kappaO)methyl]amino-kappaN}-3-(4-ethoxyphenyl)propyl]-N-(2-{bis[(carboxy-kappaO)methyl]amino-kappaN}ethyl)glycinato(5-)-kappa~2~N,O}gadolinate(2-)","Molecular Formula":"C23H30GdN3O11","SMILES":"[H+].[H+].[Gd+3].CCOC1=CC=C(CC(CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)N(CC([O-])=O)CC([O-])=O)C=C1","InChI":"InChI=1/C23H33N3O11.Gd/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);/q;+3/p-3","InChIKey":"PCZHWPSNPWAQNF-UHFFFAOYNA-K","Average Mass":681.75,"Monoisotopic Mass":682.11214}
{"CAS":"14220-17-8","Substance Name":"Potassium tetracyanonickelate","IUPAC Name":"Nickel(2+) potassium cyanide (1/2/4)","Molecular Formula":"C4K2N4Ni","SMILES":"[K+].[K+].[C-]#[N][Ni--](C#N)(C#N)C#N","InChI":"InChI=1S/4CN.2K.Ni/c4*1-2;;;/q;;;-1;2*+1;-2","InChIKey":"WNPZGIHOSSYSSQ-UHFFFAOYSA-N","Average Mass":240.963,"Monoisotopic Mass":239.8756}
{"CAS":"132-32-1","Substance Name":"3-Amino-9-ethylcarbazole","IUPAC Name":"9-Ethyl-9H-carbazol-3-amine","Molecular Formula":"C14H14N2","SMILES":"CCN1C2=C(C=CC=C2)C2=C1C=CC(N)=C2","InChI":"InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3","InChIKey":"OXEUETBFKVCRNP-UHFFFAOYSA-N","Average Mass":210.28,"Monoisotopic Mass":210.1157}
{"CAS":"13824-74-3","Substance Name":"Diphosphorus tetrafluoride","IUPAC Name":"Tetrafluorodiphosphane","Molecular Formula":"F4P2","SMILES":"FP(F)P(F)F","InChI":"InChI=1S/F4P2/c1-5(2)6(3)4","InChIKey":"PCIAPVMJDQUHAP-UHFFFAOYSA-N","Average Mass":137.94114,"Monoisotopic Mass":137.94114}
{"CAS":"1493-02-3","Substance Name":"Formyl fluoride","IUPAC Name":"Formyl fluoride","Molecular Formula":"CHFO","SMILES":"FC=O","InChI":"InChI=1S/CHFO/c2-1-3/h1H","InChIKey":"NHGVZTMBVDFPHJ-UHFFFAOYSA-N","Average Mass":48.016,"Monoisotopic Mass":48.00114}
{"CAS":"3849-21-6","Substance Name":"Ethyl 2-cyano-2-(hydroxyimino)acetate","IUPAC Name":"Ethyl cyano(hydroxyimino)acetate","Molecular Formula":"C5H6N2O3","SMILES":"CCOC(=O)C(=NO)C#N","InChI":"InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3","InChIKey":"LCFXLZAXGXOXAP-UHFFFAOYSA-N","Average Mass":142.114,"Monoisotopic Mass":142.03784}
{"CAS":"121808-62-6","Substance Name":"Pidotimod","IUPAC Name":"(4R)-3-(5-Oxo-L-prolyl)-1,3-thiazolidine-4-carboxylic acid","Molecular Formula":"C9H12N2O4S","SMILES":"OC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1","InChI":"InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1","InChIKey":"UUTKICFRNVKFRG-WDSKDSINSA-N","Average Mass":244.27,"Monoisotopic Mass":244.05178}
{"CAS":"483-64-7","Substance Name":"Damascenine","IUPAC Name":"Methyl 3-methoxy-2-(methylamino)benzoate","Molecular Formula":"C10H13NO3","SMILES":"CNC1=C(C=CC=C1OC)C(=O)OC","InChI":"InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3","InChIKey":"ZRWJIZYZTLTXJI-UHFFFAOYSA-N","Average Mass":195.218,"Monoisotopic Mass":195.08954}
{"CAS":"794466-70-9","Substance Name":"Vernakalant","IUPAC Name":"(3R)-1-{(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl}pyrrolidin-3-ol","Molecular Formula":"C20H31NO4","SMILES":"COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1","InChI":"InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1","InChIKey":"VBHQKCBVWWUUKN-KZNAEPCWSA-N","Average Mass":349.471,"Monoisotopic Mass":349.22531}
{"CAS":"13693-05-5","Substance Name":"Platinum hexafluoride","IUPAC Name":"Hexafluoridoplatinate(2-)","Molecular Formula":"F6Pt","SMILES":"F[Pt--](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Pt/h6*1H;/q;;;;;;+4/p-6","InChIKey":"IEAIZEZQDJZVMI-UHFFFAOYSA-H","Average Mass":309.076,"Monoisotopic Mass":308.95631}
{"CAS":"529-51-1","Substance Name":"5-O-Methylquercetin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O7","SMILES":"COC1=CC(O)=CC2=C1C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3","InChIKey":"RJBAXROZAXAEEM-UHFFFAOYSA-N","Average Mass":316.265,"Monoisotopic Mass":316.0583}
{"CAS":"173046-02-1","Substance Name":"Thiocoraline","IUPAC Name":"N,N'-{2,12,15,25-Tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl}bis(3-hydroxyquinoline-2-\ncarboxamide)","Molecular Formula":"C48H56N10O12S6","SMILES":"[H]C12CSSCC([H])(N(C)C(=O)CNC(=O)C(CSC(=O)C(CSC)N(C)C1=O)NC(=O)C1=NC3=CC=CC=C3C=C1O)C(=O)N(C)C(CSC)C(=O)SCC(NC(=O)C1=NC3=CC=CC=C3C=C1O)C(=O)NCC(=O)N2C","InChI":"InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)","InChIKey":"UPGGKUQISSWRJJ-UHFFFAOYSA-N","Average Mass":1157.39,"Monoisotopic Mass":1156.24034}
{"CAS":"75715-89-8","Substance Name":"Leukotriene E4","IUPAC Name":"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-Amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","Molecular Formula":"C23H37NO5S","SMILES":"CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O","InChI":"InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1","InChIKey":"OTZRAYGBFWZKMX-FRFVZSDQSA-N","Average Mass":439.61,"Monoisotopic Mass":439.23924}
{"CAS":"72578-97-3","Substance Name":"Notholaenic acid","IUPAC Name":"2-Hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid","Molecular Formula":"C17H18O5","SMILES":"COC1=CC=C(CCC2=C(C(O)=O)C(O)=CC(OC)=C2)C=C1","InChI":"InChI=1S/C17H18O5/c1-21-13-7-4-11(5-8-13)3-6-12-9-14(22-2)10-15(18)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20)","InChIKey":"QTSHPXKETKYZMV-UHFFFAOYSA-N","Average Mass":302.326,"Monoisotopic Mass":302.11542}
{"CAS":"1491-59-4","Substance Name":"Oxymetazoline","IUPAC Name":"6-tert-Butyl-3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,4-dimethylphenol","Molecular Formula":"C16H24N2O","SMILES":"CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C","InChI":"InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)","InChIKey":"WYWIFABBXFUGLM-UHFFFAOYSA-N","Average Mass":260.381,"Monoisotopic Mass":260.18886}
{"CAS":"41340-25-4","Substance Name":"Etodolac","IUPAC Name":"(1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid","Molecular Formula":"C17H21NO3","SMILES":"CCC1=CC=CC2=C1NC1=C2CCOC1(CC)CC(O)=O","InChI":"InChI=1/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)","InChIKey":"NNYBQONXHNTVIJ-UHFFFAOYSA-N","Average Mass":287.359,"Monoisotopic Mass":287.15214}
{"CAS":"111111-98-9","Substance Name":"beta-Estradiol 3-acetylsalicylate","IUPAC Name":"17beta-Hydroxyestra-1(10),2,4-trien-3-yl 2-(acetyloxy)benzoate","Molecular Formula":"C27H30O5","SMILES":"CC(=O)OC1=CC=CC=C1C(=O)OC1=CC=C2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=C1","InChI":"InChI=1S/C27H30O5/c1-16(28)31-24-6-4-3-5-22(24)26(30)32-18-8-10-19-17(15-18)7-9-21-20(19)13-14-27(2)23(21)11-12-25(27)29/h3-6,8,10,15,20-21,23,25,29H,7,9,11-14H2,1-2H3/t20-,21-,23+,25+,27+/m1/s1","InChIKey":"KNJUTXJFANOVGR-HXVSAZQXSA-N","Average Mass":434.532,"Monoisotopic Mass":434.20932}
{"CAS":"2255-14-3","Substance Name":"Galactose-1-phosphate","IUPAC Name":"1-O-Phosphono-alpha-D-galactopyranose","Molecular Formula":"C6H13O9P","SMILES":"OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1","InChIKey":"HXXFSFRBOHSIMQ-FPRJBGLDSA-N","Average Mass":260.135,"Monoisotopic Mass":260.02972}
{"CAS":"831-51-6","Substance Name":"3-Amino-5-nitrosalicylic acid","IUPAC Name":"3-Amino-2-hydroxy-5-nitrobenzoic acid","Molecular Formula":"C7H6N2O5","SMILES":"NC1=CC(=CC(C(O)=O)=C1O)[N+]([O-])=O","InChI":"InChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12)","InChIKey":"JFTUSFFYSRNFBA-UHFFFAOYSA-N","Average Mass":198.134,"Monoisotopic Mass":198.02767}
{"CAS":"111205-55-1","Substance Name":"2-(4-Methoxyphenyl)-1,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one","IUPAC Name":"2-(4-Methoxyphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one","Molecular Formula":"C18H19N3O2","SMILES":"COC1=CC=C(C=C1)N1N=C2C(=CNC3=C2CCCCC3)C1=O","InChI":"InChI=1S/C18H19N3O2/c1-23-13-9-7-12(8-10-13)21-18(22)15-11-19-16-6-4-2-3-5-14(16)17(15)20-21/h7-11,19H,2-6H2,1H3","InChIKey":"XRUUVUYJUULCBQ-UHFFFAOYSA-N","Average Mass":309.369,"Monoisotopic Mass":309.14773}
{"CAS":"100-79-8","Substance Name":"Solketal","IUPAC Name":"(2,2-Dimethyl-1,3-dioxolan-4-yl)methanol","Molecular Formula":"C6H12O3","SMILES":"CC1(C)OCC(CO)O1","InChI":"InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3","InChIKey":"RNVYQYLELCKWAN-UHFFFAOYSA-N","Average Mass":132.159,"Monoisotopic Mass":132.07864}
{"CAS":"21109-95-5","Substance Name":"Barium sulfide (BaS)","IUPAC Name":"Barium sulfide","Molecular Formula":"BaS","SMILES":"[S--].[Ba++]","InChI":"InChI=1S/Ba.S/q+2;-2","InChIKey":"CJDPJFRMHVXWPT-UHFFFAOYSA-N","Average Mass":169.39,"Monoisotopic Mass":169.87732}
{"CAS":"28380-24-7","Substance Name":"Nigericin","IUPAC Name":"(2R)-2-[(2R,3S,6R)-6-{[(4R,5R,7R,9R,10R)-2-{(3'S)-5'-[(3S,5R,6R)-6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec\nan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid","Molecular Formula":"C40H68O11","SMILES":"CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(O)=O)O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C","InChI":"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1","InChIKey":"DANUORFCFTYTSZ-SJSJOXFOSA-N","Average Mass":724.973,"Monoisotopic Mass":724.47616}
{"CAS":"197667-28-0","Substance Name":"Manganese oxide (Mn2O4)","IUPAC Name":"Bis(oxido)manganese","Molecular Formula":"MnO2","SMILES":"O=[Mn]=O","InChI":"InChI=1S/Mn.2O","InChIKey":"NUJOXMJBOLGQSY-UHFFFAOYSA-N","Average Mass":86.936,"Monoisotopic Mass":86.92787}
{"CAS":"558-37-2","Substance Name":"3,3-Dimethyl-1-butene","IUPAC Name":"3,3-Dimethylbut-1-ene","Molecular Formula":"C6H12","SMILES":"CC(C)(C)C=C","InChI":"InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3","InChIKey":"PKXHXOTZMFCXSH-UHFFFAOYSA-N","Average Mass":84.162,"Monoisotopic Mass":84.0939}
{"CAS":"222400-20-6","Substance Name":"Tomopenem","IUPAC Name":"(4R,5S,6S)-3-{[(3S,5S)-5-{(3S)-3-[(N-Carbamimidoylglycyl)amino]pyrrolidine-1-carbonyl}-1-methylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxyl\nic acid","Molecular Formula":"C23H35N7O6S","SMILES":"[H][C@]12[C@@H](C)C(S[C@H]3C[C@H](N(C)C3)C(=O)N3CC[C@@H](C3)NC(=O)CNC(N)=N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O","InChI":"InChI=1S/C23H35N7O6S/c1-10-17-16(11(2)31)21(34)30(17)18(22(35)36)19(10)37-13-6-14(28(3)9-13)20(33)29-5-4-12(8-29)27-15(32)7-26-23(24)25/h10-14,16-17,31H,4-9H2,1-3H3,(H,27,32)(H,35,36)(H4,24,25,26)/t10-,11-,12+,13+,14+,16-,17-/m1/s1","InChIKey":"KEDAXBWZURNCHS-GPODMPQUSA-N","Average Mass":537.64,"Monoisotopic Mass":537.23695}
{"CAS":"2934-97-6","Substance Name":"Tetrahydropalmatine","IUPAC Name":"2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline","Molecular Formula":"C21H25NO4","SMILES":"COC1=CC=C2CC3N(CCC4=CC(OC)=C(OC)C=C34)CC2=C1OC","InChI":"InChI=1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3","InChIKey":"AEQDJSLRWYMAQI-UHFFFAOYSA-N","Average Mass":355.434,"Monoisotopic Mass":355.17836}
{"CAS":"87199-17-5","Substance Name":"4-Formylphenylboronic acid","IUPAC Name":"(4-Formylphenyl)boronic acid","Molecular Formula":"C7H7BO3","SMILES":"OB(O)C1=CC=C(C=O)C=C1","InChI":"InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H","InChIKey":"VXWBQOJISHAKKM-UHFFFAOYSA-N","Average Mass":149.94,"Monoisotopic Mass":150.04882}
{"CAS":"79516-68-0","Substance Name":"Levocabastine","IUPAC Name":"(3S,4R)-1-[(1s,4R)-4-Cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid","Molecular Formula":"C26H29FN2O2","SMILES":"C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1","InChI":"InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1","InChIKey":"ZCGOMHNNNFPNMX-KYTRFIICSA-N","Average Mass":420.528,"Monoisotopic Mass":420.22131}
{"CAS":"1639-43-6","Substance Name":"Androstenediol 3-acetate","Molecular Formula":"C21H32O3","SMILES":"CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC=C2C1","InChI":"InChI=1S/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1","InChIKey":"OQHMNEGOKQMOFM-BPSSIEEOSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"104653-34-1","Substance Name":"Difethialone","IUPAC Name":"3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzothiopyran-2-one","Molecular Formula":"C31H23BrO2S","SMILES":"OC1=C(C2CC(CC3=C2C=CC=C3)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)SC2=CC=CC=C12","InChI":"InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2","InChIKey":"JHELOZJAKXYVBE-UHFFFAOYSA-N","Average Mass":539.49,"Monoisotopic Mass":538.06021}
{"CAS":"36627-00-6","Substance Name":"Eschenmoser's salt","IUPAC Name":"N,N-Dimethylmethaniminium iodide","Molecular Formula":"C3H8IN","SMILES":"[I-].C[N+](C)=C","InChI":"InChI=1S/C3H8N.HI/c1-4(2)3;/h1H2,2-3H3;1H/q+1;/p-1","InChIKey":"VVDUZZGYBOWDSQ-UHFFFAOYSA-M","Average Mass":185.008,"Monoisotopic Mass":184.97014}
{"CAS":"91714-94-2","Substance Name":"Bromfenac","IUPAC Name":"[2-Amino-3-(4-bromobenzoyl)phenyl]acetic acid","Molecular Formula":"C15H12BrNO3","SMILES":"NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)","InChIKey":"ZBPLOVFIXSTCRZ-UHFFFAOYSA-N","Average Mass":334.169,"Monoisotopic Mass":333.00006}
{"CAS":"142128-57-2","Substance Name":"(-)-Ketoconazole","IUPAC Name":"1-{4-[4-({(2S,4R)-2-(2,4-Dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}ethan-1-one","Molecular Formula":"C26H28Cl2N4O4","SMILES":"CC(=O)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=CN=C3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1","InChIKey":"XMAYWYJOQHXEEK-ZEQKJWHPSA-N","Average Mass":531.43,"Monoisotopic Mass":530.14876}
{"CAS":"191-07-1","Substance Name":"Coronene","IUPAC Name":"Coronene","Molecular Formula":"C24H12","SMILES":"C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1","InChI":"InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","InChIKey":"VPUGDVKSAQVFFS-UHFFFAOYSA-N","Average Mass":300.36,"Monoisotopic Mass":300.0939}
{"CAS":"NOCAS_1336056","Substance Name":"Suberedamine A","Molecular Formula":"C23H30Br3N3O3","SMILES":"COC1=C(Br)C=C(C[C@H](N)C(=O)NCCC2=CC(Br)=C(OCCCN(C)C)C(Br)=C2)C=C1","InChI":"InChI=1/C23H30Br3N3O3/c1-29(2)9-4-10-32-22-18(25)12-16(13-19(22)26)7-8-28-23(30)20(27)14-15-5-6-21(31-3)17(24)11-15/h5-6,11-13,20H,4,7-10,14,27H2,1-3H3,(H,28,30)/t20-/s2","InChIKey":"CPOMDHYOIBOZBW-GNLPSFAGNA-N","Average Mass":636.223,"Monoisotopic Mass":632.98373}
{"CAS":"19532-92-4","Substance Name":"3-(Dodec-1-en-1-yl)oxolane-2,5-dione","IUPAC Name":"3-(Dodec-1-en-1-yl)oxolane-2,5-dione","Molecular Formula":"C16H26O3","SMILES":"CCCCCCCCCCC=CC1CC(=O)OC1=O","InChI":"InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h11-12,14H,2-10,13H2,1H3","InChIKey":"WVRNUXJQQFPNMN-UHFFFAOYSA-N","Average Mass":266.381,"Monoisotopic Mass":266.1882}
{"CAS":"NOCAS_1018798","Substance Name":"Sydnone","IUPAC Name":"5-Oxo-4,5-dihydro-1,2,3-oxadiazol-3-ium-4-ide","Molecular Formula":"C2H2N2O2","SMILES":"O=C1[CH-][NH+]=NO1","InChI":"InChI=1S/C2H2N2O2/c5-2-1-3-4-6-2/h1,3H","InChIKey":"KAHMSKJVKWANHF-UHFFFAOYSA-N","Average Mass":86.05,"Monoisotopic Mass":86.01163}
{"CAS":"534-16-7","Substance Name":"Silver(I) carbonate","IUPAC Name":"Disilver(1+) carbonate","Molecular Formula":"CAg2O3","SMILES":"[Ag+].[Ag+].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.2Ag/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2","InChIKey":"KQTXIZHBFFWWFW-UHFFFAOYSA-L","Average Mass":275.744,"Monoisotopic Mass":273.79492}
{"CAS":"51803-78-2","Substance Name":"Nimesulide","IUPAC Name":"N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide","Molecular Formula":"C13H12N2O5S","SMILES":"CS(=O)(=O)NC1=CC=C(C=C1OC1=CC=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3","InChIKey":"HYWYRSMBCFDLJT-UHFFFAOYSA-N","Average Mass":308.31,"Monoisotopic Mass":308.04669}
{"CAS":"10379-14-3","Substance Name":"Tetrazepam","IUPAC Name":"7-Chloro-5-(cyclohex-1-en-1-yl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H17ClN2O","SMILES":"CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CCCCC1","InChI":"InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3","InChIKey":"IQWYAQCHYZHJOS-UHFFFAOYSA-N","Average Mass":288.78,"Monoisotopic Mass":288.10294}
{"CAS":"6117-91-5","Substance Name":"But-2-en-1-ol","IUPAC Name":"But-2-en-1-ol","Molecular Formula":"C4H8O","SMILES":"CC=CCO","InChI":"InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3","InChIKey":"WCASXYBKJHWFMY-UHFFFAOYSA-N","Average Mass":72.107,"Monoisotopic Mass":72.05751}
{"CAS":"786-19-6","Substance Name":"Carbophenothion","IUPAC Name":"S-{[(4-Chlorophenyl)sulfanyl]methyl} O,O-diethyl phosphorodithioate","Molecular Formula":"C11H16ClO2PS3","SMILES":"CCOP(=S)(OCC)SCSC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3","InChIKey":"VEDTXTNSFWUXGQ-UHFFFAOYSA-N","Average Mass":342.85,"Monoisotopic Mass":341.97386}
{"CAS":"NOCAS_1028117","Substance Name":"2-[(2-Amino-7H-purin-7-yl)methoxy]-1,3-propanediol","Molecular Formula":"C9H13N5O3","SMILES":"NC1=NC=C2N(COC(CO)CO)C=NC2=N1","InChI":"InChI=1S/C9H13N5O3/c10-9-11-1-7-8(13-9)12-4-14(7)5-17-6(2-15)3-16/h1,4,6,15-16H,2-3,5H2,(H2,10,11,13)","InChIKey":"BSNKMHPUZGTSQB-UHFFFAOYSA-N","Average Mass":239.235,"Monoisotopic Mass":239.10184}
{"CAS":"52025-76-0","Substance Name":"Cannabielsoin","IUPAC Name":"(5aS,6S,9R,9aR)-6-Methyl-3-pentyl-9-(prop-1-en-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol","Molecular Formula":"C21H30O3","SMILES":"[H][C@]12OC3=CC(CCCCC)=CC(O)=C3[C@@]1([H])[C@@]([H])(CC[C@]2(C)O)C(C)=C","InChI":"InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1","InChIKey":"RBEAVAMWZAJWOI-MTOHEIAKSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"75-86-5","Substance Name":"2-Hydroxy-2-methylpropanenitrile","IUPAC Name":"2-Hydroxy-2-methylpropanenitrile","Molecular Formula":"C4H7NO","SMILES":"CC(C)(O)C#N","InChI":"InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3","InChIKey":"MWFMGBPGAXYFAR-UHFFFAOYSA-N","Average Mass":85.106,"Monoisotopic Mass":85.05276}
{"CAS":"657408-07-6","Substance Name":"2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl","IUPAC Name":"Dicyclohexyl(2',6'-dimethoxy[1,1'-biphenyl]-2-yl)phosphane","Molecular Formula":"C26H35O2P","SMILES":"COC1=CC=CC(OC)=C1C1=CC=CC=C1P(C1CCCCC1)C1CCCCC1","InChI":"InChI=1S/C26H35O2P/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h9-11,16-21H,3-8,12-15H2,1-2H3","InChIKey":"VNFWTIYUKDMAOP-UHFFFAOYSA-N","Average Mass":410.538,"Monoisotopic Mass":410.23747}
{"CAS":"481-97-0","Substance Name":"Estrone sulfate","IUPAC Name":"17-Oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate","Molecular Formula":"C18H22O5S","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3","InChI":"InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1","InChIKey":"JKKFKPJIXZFSSB-CBZIJGRNSA-N","Average Mass":350.43,"Monoisotopic Mass":350.11879}
{"CAS":"1117-86-8","Substance Name":"1,2-Octanediol","IUPAC Name":"Octane-1,2-diol","Molecular Formula":"C8H18O2","SMILES":"CCCCCCC(O)CO","InChI":"InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3","InChIKey":"AEIJTFQOBWATKX-UHFFFAOYSA-N","Average Mass":146.23,"Monoisotopic Mass":146.13068}
{"CAS":"3396-99-4","Substance Name":"Methyl alpha-galactopyranoside","IUPAC Name":"Methyl alpha-D-galactopyranoside","Molecular Formula":"C7H14O6","SMILES":"CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1","InChIKey":"HOVAGTYPODGVJG-PZRMXXKTSA-N","Average Mass":194.183,"Monoisotopic Mass":194.07904}
{"CAS":"2479-90-5","Substance Name":"Estrone-3-glucuronide","IUPAC Name":"17-Oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C24H30O8","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3","InChI":"InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1","InChIKey":"FJAZVHYPASAQKM-JBAURARKSA-N","Average Mass":446.496,"Monoisotopic Mass":446.19407}
{"CAS":"12415-81-5","Substance Name":"Fornacite"}
{"CAS":"41653-73-0","Substance Name":"Koaburaside","Molecular Formula":"C14H20O9","SMILES":"COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O","InChI":"InChI=1S/C14H20O9/c1-20-7-3-6(4-8(21-2)10(7)16)22-14-13(19)12(18)11(17)9(5-15)23-14/h3-4,9,11-19H,5H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1","InChIKey":"SWHCKWOYUSDWOF-RGCYKPLRSA-N","Average Mass":332.305,"Monoisotopic Mass":332.11073}
{"CAS":"100-52-7","Substance Name":"Benzaldehyde","IUPAC Name":"Benzaldehyde","Molecular Formula":"C7H6O","SMILES":"O=CC1=CC=CC=C1","InChI":"InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","InChIKey":"HUMNYLRZRPPJDN-UHFFFAOYSA-N","Average Mass":106.124,"Monoisotopic Mass":106.04187}
{"CAS":"979-32-8","Substance Name":"Estradiol valerate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl pentanoate","Molecular Formula":"C23H32O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1","InChIKey":"RSEPBGGWRJCQGY-RBRWEJTLSA-N","Average Mass":356.506,"Monoisotopic Mass":356.23514}
{"CAS":"509-74-0","Substance Name":"Methadyl acetate","IUPAC Name":"6-(Dimethylamino)-4,4-diphenylheptan-3-yl acetate","Molecular Formula":"C23H31NO2","SMILES":"CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3","InChIKey":"XBMIVRRWGCYBTQ-UHFFFAOYSA-N","Average Mass":353.506,"Monoisotopic Mass":353.23548}
{"CAS":"918-00-3","Substance Name":"1,1,1-Trichloropropanone","IUPAC Name":"1,1,1-Trichloropropan-2-one","Molecular Formula":"C3H3Cl3O","SMILES":"CC(=O)C(Cl)(Cl)Cl","InChI":"InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3","InChIKey":"SMZHKGXSEAGRTI-UHFFFAOYSA-N","Average Mass":161.41,"Monoisotopic Mass":159.92495}
{"CAS":"204318-14-9","Substance Name":"Edotreotide","Molecular Formula":"C65H92N14O18S2","SMILES":"[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)[C@@H](C)O","InChI":"InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1","InChIKey":"RZHKDBRREKOZEW-AAXZNHDCSA-N","Average Mass":1421.65,"Monoisotopic Mass":1420.61555}
{"CAS":"499-83-2","Substance Name":"2,6-Pyridinedicarboxylic acid","IUPAC Name":"Pyridine-2,6-dicarboxylic acid","Molecular Formula":"C7H5NO4","SMILES":"OC(=O)C1=CC=CC(=N1)C(O)=O","InChI":"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","InChIKey":"WJJMNDUMQPNECX-UHFFFAOYSA-N","Average Mass":167.12,"Monoisotopic Mass":167.02186}
{"CAS":"156-54-7","Substance Name":"Sodium butyrate","IUPAC Name":"Sodium butanoate","Molecular Formula":"C4H7NaO2","SMILES":"[Na+].CCCC([O-])=O","InChI":"InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1","InChIKey":"MFBOGIVSZKQAPD-UHFFFAOYSA-M","Average Mass":110.088,"Monoisotopic Mass":110.03437}
{"CAS":"40054-68-0","Substance Name":"Metizolam","Molecular Formula":"C16H13ClN4S","SMILES":"CCC1=CC2=C(S1)N1C=NN=C1CN=C2C1=CC=CC=C1Cl","InChI":"InChI=1S/C16H13ClN4S/c1-2-10-7-12-15(11-5-3-4-6-13(11)17)18-8-14-20-19-9-21(14)16(12)22-10/h3-7,9H,2,8H2,1H3","InChIKey":"NQSSWDKQLVBUQN-UHFFFAOYSA-N","Average Mass":328.82,"Monoisotopic Mass":328.05494}
{"CAS":"34645-84-6","Substance Name":"Fenclofenac","IUPAC Name":"[2-(2,4-Dichlorophenoxy)phenyl]acetic acid","Molecular Formula":"C14H10Cl2O3","SMILES":"OC(=O)CC1=CC=CC=C1OC1=CC=C(Cl)C=C1Cl","InChI":"InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18)","InChIKey":"IDKAXRLETRCXKS-UHFFFAOYSA-N","Average Mass":297.13,"Monoisotopic Mass":296.0007}
{"CAS":"28728-19-0","Substance Name":"Polyethylene 2,5-furandicarboxylate"}
{"CAS":"108068-98-0","Substance Name":"KT5720","IUPAC Name":"Hexyl (5S,7S,8R)-7,15-dihydroxy-8-methyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-7-carboxylate","Molecular Formula":"C32H31N3O5","SMILES":"[H][C@@]12C[C@@](O)(C(=O)OCCCCCC)[C@@](C)(O1)N1C3=CC=CC=C3C3=C4CN=C(O)C4=C4C5=CC=CC=C5N2C4=C13","InChI":"InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32+/m0/s1","InChIKey":"ZHEHVZXPFVXKEY-RUAOOFDTSA-N","Average Mass":537.616,"Monoisotopic Mass":537.22637}
{"CAS":"1369764-02-2","Substance Name":"Lemborexant","Molecular Formula":"C22H20F2N4O2","SMILES":"CC1=NC=C(OC[C@]2(C[C@H]2C(=O)NC2=NC=C(F)C=C2)C2=CC=CC(F)=C2)C(C)=N1","InChI":"InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1","InChIKey":"MUGXRYIUWFITCP-PGRDOPGGSA-N","Average Mass":410.425,"Monoisotopic Mass":410.15543}
{"CAS":"514-68-1","Substance Name":"Estriol succinate","Molecular Formula":"C26H32O9","SMILES":"[H][C@@]12C[C@@H](OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C26H32O9/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31)/t17-,18-,19+,20-,25+,26+/m1/s1","InChIKey":"VBRVDDFOBZNCPF-BRSFZVHSSA-N","Average Mass":488.533,"Monoisotopic Mass":488.20463}
{"CAS":"479-12-9","Substance Name":"Coumestan","IUPAC Name":"6H-[1]Benzofuro[3,2-c][1]benzopyran-6-one","Molecular Formula":"C15H8O3","SMILES":"O=C1OC2=CC=CC=C2C2=C1C1=CC=CC=C1O2","InChI":"InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H","InChIKey":"JBIZUYWOIKFETJ-UHFFFAOYSA-N","Average Mass":236.226,"Monoisotopic Mass":236.04734}
{"CAS":"1317-82-4","Substance Name":"Sapphire (Al2O3)"}
{"CAS":"1268524-70-4","Substance Name":"JQ1 Compound","IUPAC Name":"tert-Butyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate","Molecular Formula":"C23H25ClN4O2S","SMILES":"CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)OC(C)(C)C)N=C2C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1","InChIKey":"DNVXATUJJDPFDM-KRWDZBQOSA-N","Average Mass":456.99,"Monoisotopic Mass":456.13867}
{"CAS":"13422-55-4","Substance Name":"Mecobalamin","IUPAC Name":"Methylcobalt(2+) 5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[(5Z,10Z,15Z)-3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-o\nctamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-23-id-4-yl]propanamido}propan-2-yl phosphate (non-preferred name)","Molecular Formula":"C63H91CoN13O14P","SMILES":"C[Co++].CC(CNC(=O)CCC1(C)C(CC(N)=O)C2[N-]\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)\\C(C)(CC(N)=O)C3CCC(N)=O)/C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)N1C=NC2=C1C=C(C)C(C)=C2","InChI":"InChI=1/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2","InChIKey":"JEWJRMKHSMTXPP-UHFFFAOYSA-L","Average Mass":1344.405,"Monoisotopic Mass":1343.5878}
{"CAS":"278605-75-7","Substance Name":"Plicatol A","Molecular Formula":"C17H16O5","SMILES":"COC1=CC(O)=CC2=C(OC)C(OC)=C3C=CC=C(O)C3=C12","InChI":"InChI=1S/C17H16O5/c1-20-13-8-9(18)7-11-15(13)14-10(5-4-6-12(14)19)16(21-2)17(11)22-3/h4-8,18-19H,1-3H3","InChIKey":"DRZYTLJQXLHYME-UHFFFAOYSA-N","Average Mass":300.31,"Monoisotopic Mass":300.09977}
{"CAS":"3056-17-5","Substance Name":"Stavudine","IUPAC Name":"1-[(2R,5S)-5-(Hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C10H12N2O4","SMILES":"CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O","InChI":"InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1","InChIKey":"XNKLLVCARDGLGL-JGVFFNPUSA-N","Average Mass":224.216,"Monoisotopic Mass":224.07971}
{"CAS":"14402-89-2","Substance Name":"Sodium nitroprusside","Molecular Formula":"C5FeN6Na2O","SMILES":"[Na+].[Na+].[Fe+3].[N-]=O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N","InChI":"InChI=1S/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q5*-1;+3;-1;2*+1","InChIKey":"URXXSLOWIVBXFF-UHFFFAOYSA-N","Average Mass":261.921,"Monoisotopic Mass":261.92838}
{"CAS":"741-58-2","Substance Name":"Bensulide","IUPAC Name":"S-{2-[(Benzenesulfonyl)amino]ethyl} O,O-dipropan-2-yl phosphorodithioate","Molecular Formula":"C14H24NO4PS3","SMILES":"CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1","InChI":"InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3","InChIKey":"RRNIZKPFKNDSRS-UHFFFAOYSA-N","Average Mass":397.5,"Monoisotopic Mass":397.06051}
{"CAS":"121-44-8","Substance Name":"Triethylamine","IUPAC Name":"N,N-Diethylethanamine","Molecular Formula":"C6H15N","SMILES":"CCN(CC)CC","InChI":"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChIKey":"ZMANZCXQSJIPKH-UHFFFAOYSA-N","Average Mass":101.193,"Monoisotopic Mass":101.12045}
{"CAS":"192314-93-5","Substance Name":"5-[(2-Cyclopropyl-7,8-dimethoxy-2H-1-benzopyran-5-yl)methyl]pyrimidine-2,4-diamine","IUPAC Name":"5-[(2-Cyclopropyl-7,8-dimethoxy-2H-1-benzopyran-5-yl)methyl]pyrimidine-2,4-diamine","Molecular Formula":"C19H22N4O3","SMILES":"COC1=CC(CC2=CN=C(N)N=C2N)=C2C=CC(OC2=C1OC)C1CC1","InChI":"InChI=1/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)","InChIKey":"HWJPWWYTGBZDEG-UHFFFAOYSA-N","Average Mass":354.41,"Monoisotopic Mass":354.16919}
{"CAS":"69429-84-1","Substance Name":"Cilobamine","Molecular Formula":"C17H23Cl2NO","SMILES":"CC(C)N[C@@H]1C2CCC(CC2)[C@@]1(O)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m1/s1","InChIKey":"MQILJMOEUMZBHK-FIMMUYGNSA-N","Average Mass":328.28,"Monoisotopic Mass":327.11567}
{"CAS":"75-91-2","Substance Name":"tert-Butyl hydroperoxide","IUPAC Name":"2-Methylpropane-2-peroxol","Molecular Formula":"C4H10O2","SMILES":"CC(C)(C)OO","InChI":"InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3","InChIKey":"CIHOLLKRGTVIJN-UHFFFAOYSA-N","Average Mass":90.122,"Monoisotopic Mass":90.06808}
{"CAS":"2022-85-7","Substance Name":"Flucytosine","IUPAC Name":"4-Amino-5-fluoropyrimidin-2(1H)-one","Molecular Formula":"C4H4FN3O","SMILES":"NC1=NC(=O)NC=C1F","InChI":"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)","InChIKey":"XRECTZIEBJDKEO-UHFFFAOYSA-N","Average Mass":129.094,"Monoisotopic Mass":129.03384}
{"CAS":"1391489-07-8","Substance Name":"2-(4-Propyl-2,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine","IUPAC Name":"2-(2,5-Dimethoxy-4-propylphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C21H29NO3","SMILES":"CCCC1=CC(OC)=C(CCNCC2=C(OC)C=CC=C2)C=C1OC","InChI":"InChI=1S/C21H29NO3/c1-5-8-16-13-21(25-4)17(14-20(16)24-3)11-12-22-15-18-9-6-7-10-19(18)23-2/h6-7,9-10,13-14,22H,5,8,11-12,15H2,1-4H3","InChIKey":"QHEBYIJRKGDFGH-UHFFFAOYSA-N","Average Mass":343.467,"Monoisotopic Mass":343.21474}
{"CAS":"NOCAS_1336284","Substance Name":"Lead magnesium niobate","Molecular Formula":"MgNb2O9Pb3","SMILES":"O=[Mg].O=[Pb].O=[Pb].O=[Pb].O=[Nb]12O[Nb](=O)(O1)O2","InChI":"InChI=1S/Mg.2Nb.9O.3Pb","InChIKey":"ZBSCCQXBYNSKPV-UHFFFAOYSA-N","Average Mass":975.7,"Monoisotopic Mass":977.68197}
{"CAS":"17627-77-9","Substance Name":"ANHALONIDINE","IUPAC Name":"(1S)-6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol","Molecular Formula":"C12H17NO3","SMILES":"COC1=C(OC)C(O)=C2[C@H](C)NCCC2=C1","InChI":"InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-7)6-9(15-2)12(16-3)11(10)14/h6-7,13-14H,4-5H2,1-3H3/t7-/m0/s1","InChIKey":"PRNZAMQMBOFSJY-ZETCQYMHSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"850032-72-3","Substance Name":"Methylpropyltryptamine","IUPAC Name":"N-[2-(1H-Indol-3-yl)ethyl]-N-methylpropan-1-amine","Molecular Formula":"C14H20N2","SMILES":"CCCN(C)CCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C14H20N2/c1-3-9-16(2)10-8-12-11-15-14-7-5-4-6-13(12)14/h4-7,11,15H,3,8-10H2,1-2H3","InChIKey":"SZUNESAKJQIJAC-UHFFFAOYSA-N","Average Mass":216.328,"Monoisotopic Mass":216.16265}
{"CAS":"107-12-0","Substance Name":"Propionitrile","IUPAC Name":"Propanenitrile","Molecular Formula":"C3H5N","SMILES":"CCC#N","InChI":"InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3","InChIKey":"FVSKHRXBFJPNKK-UHFFFAOYSA-N","Average Mass":55.08,"Monoisotopic Mass":55.0422}
{"CAS":"6713-27-5","Substance Name":"Moronic Acid","IUPAC Name":"3-Oxoolean-18-en-28-oic acid","Molecular Formula":"C30H46O3","SMILES":"[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O","InChI":"InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1","InChIKey":"UMYJVVZWBKIXQQ-QALSDZMNSA-N","Average Mass":454.695,"Monoisotopic Mass":454.3447}
{"CAS":"368-39-8","Substance Name":"Triethyloxonium tetrafluoroborate","IUPAC Name":"Triethyloxidanium tetrafluoridoborate(1-)","Molecular Formula":"C6H15BF4O","SMILES":"F[B-](F)(F)F.CC[O+](CC)CC","InChI":"InChI=1S/C6H15O.BF4/c1-4-7(5-2)6-3;2-1(3,4)5/h4-6H2,1-3H3;/q+1;-1","InChIKey":"IYDQMLLDOVRSJJ-UHFFFAOYSA-N","Average Mass":189.99,"Monoisotopic Mass":190.11521}
{"CAS":"2050-87-5","Substance Name":"Diallyl trisulfide","IUPAC Name":"Di(prop-2-en-1-yl)trisulfane","Molecular Formula":"C6H10S3","SMILES":"C=CCSSSCC=C","InChI":"InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2","InChIKey":"UBAXRAHSPKWNCX-UHFFFAOYSA-N","Average Mass":178.33,"Monoisotopic Mass":177.99446}
{"CAS":"17692-34-1","Substance Name":"Etodroxizine","IUPAC Name":"2-[2-(2-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethoxy]ethan-1-ol","Molecular Formula":"C23H31ClN2O3","SMILES":"OCCOCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2","InChIKey":"VUFOCTSXHUWGPW-UHFFFAOYSA-N","Average Mass":418.96,"Monoisotopic Mass":418.20232}
{"CAS":"841-73-6","Substance Name":"Bucolome","IUPAC Name":"5-Butyl-1-cyclohexyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C14H22N2O3","SMILES":"CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O","InChI":"InChI=1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)","InChIKey":"DVEQCIBLXRSYPH-UHFFFAOYSA-N","Average Mass":266.341,"Monoisotopic Mass":266.16304}
{"CAS":"131123-76-7","Substance Name":"5,7-Dichloro-4-hydroxy-2-quinolinecarboxylic acid","IUPAC Name":"5,7-Dichloro-4-hydroxyquinoline-2-carboxylic acid","Molecular Formula":"C10H5Cl2NO3","SMILES":"OC(=O)C1=NC2=C(C(O)=C1)C(Cl)=CC(Cl)=C2","InChI":"InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)","InChIKey":"BGKFPRIGXAVYNX-UHFFFAOYSA-N","Average Mass":258.05,"Monoisotopic Mass":256.96465}
{"CAS":"13973-88-1","Substance Name":"Chlorine azide (Cl(N3))","IUPAC Name":"3-Chlorotriaza-1,2-dien-2-ium-1-ide","Molecular Formula":"ClN3","SMILES":"ClN=[N+]=[N-]","InChI":"InChI=1S/ClN3/c1-3-4-2","InChIKey":"ZGNIYAPHJAPRMA-UHFFFAOYSA-N","Average Mass":77.47,"Monoisotopic Mass":76.97808}
{"CAS":"17567-17-8","Substance Name":"Potassium tris(3,5-dimethyl-1-pyrazolyl)borate","IUPAC Name":"Potassium tris(3,5-dimethyl-1H-pyrazol-1-yl)(hydrido)borate(1-)","Molecular Formula":"C15H22BKN6","SMILES":"[K+].CC1=NN([BH-](N2N=C(C)C=C2C)N2N=C(C)C=C2C)C(C)=C1","InChI":"InChI=1S/C15H22BN6.K/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;/h7-9,16H,1-6H3;/q-1;+1","InChIKey":"NTWZGFNSHCFHIJ-UHFFFAOYSA-N","Average Mass":336.29,"Monoisotopic Mass":336.16361}
{"CAS":"13718-94-0","Substance Name":"6-O-Hexopyranosylhex-2-ulofuranose","IUPAC Name":"6-O-alpha-D-Glucopyranosyl-D-fructofuranose","Molecular Formula":"C12H22O11","SMILES":"[H][C@]1(CO[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC(O)(CO)[C@@]([H])(O)[C@]1([H])O","InChI":"InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1","InChIKey":"PVXPPJIGRGXGCY-TZLCEDOOSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"138090-06-9","Substance Name":"5,11-cis-Diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol","IUPAC Name":"(5R,11R)-5,11-Diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol","Molecular Formula":"C22H24O2","SMILES":"CC[C@@H]1CC2=C(C=CC(O)=C2)C2=C1C1=CC=C(O)C=C1C[C@H]2CC","InChI":"InChI=1/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/s2","InChIKey":"MASYAWHPJCQLSW-ZIAGYGMSSA-N","Average Mass":320.432,"Monoisotopic Mass":320.17763}
{"CAS":"49755-67-1","Substance Name":"Ioglicic acid","IUPAC Name":"3-Acetamido-2,4,6-triiodo-5-{[2-(methylamino)-2-oxoethyl]carbamoyl}benzoic acid","Molecular Formula":"C13H12I3N3O5","SMILES":"CNC(=O)CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I","InChI":"InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)","InChIKey":"HHFIATHHSBFCBY-UHFFFAOYSA-N","Average Mass":670.968,"Monoisotopic Mass":670.79111}
{"CAS":"15506-10-2","Substance Name":"7alpha,17alpha-Dimethyldienolone","Molecular Formula":"C20H28O2","SMILES":"C[C@@H]1CC2=CC(=O)CCC2=C2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12","InChI":"InChI=1S/C20H28O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,17-18,22H,4-10H2,1-3H3/t12-,17+,18-,19+,20+/m1/s1","InChIKey":"NDTOIEPBCIVPTI-ZGPIAVDESA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"74011-58-8","Substance Name":"Enoxacin","IUPAC Name":"1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid","Molecular Formula":"C15H17FN4O3","SMILES":"CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1","InChI":"InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)","InChIKey":"IDYZIJYBMGIQMJ-UHFFFAOYSA-N","Average Mass":320.324,"Monoisotopic Mass":320.12847}
{"CAS":"638-38-0","Substance Name":"Manganese(II) acetate","IUPAC Name":"Manganese(2+) diacetate","Molecular Formula":"C4H6MnO4","SMILES":"[Mn++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Mn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"UOGMEBQRZBEZQT-UHFFFAOYSA-L","Average Mass":173.026,"Monoisotopic Mass":172.96465}
{"CAS":"36505-83-6","Substance Name":"9-Octadecen-1-amine, hydrofluoride","IUPAC Name":"Octadec-9-en-1-amine--hydrogen fluoride (1/1)","Molecular Formula":"C18H38FN","SMILES":"F.CCCCCCCCC=CCCCCCCCCN","InChI":"InChI=1S/C18H37N.FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h9-10H,2-8,11-19H2,1H3;1H","InChIKey":"QGSCPWWHMSCFOV-UHFFFAOYSA-N","Average Mass":287.507,"Monoisotopic Mass":287.29883}
{"CAS":"119-36-8","Substance Name":"Methyl salicylate","IUPAC Name":"Methyl 2-hydroxybenzoate","Molecular Formula":"C8H8O3","SMILES":"COC(=O)C1=C(O)C=CC=C1","InChI":"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3","InChIKey":"OSWPMRLSEDHDFF-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"514-90-9","Substance Name":"beta-Zeacarotene","Molecular Formula":"C40H58","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+","InChIKey":"MICBIPJWKDDGNL-FILYMEKXSA-N","Average Mass":538.904,"Monoisotopic Mass":538.45385}
{"CAS":"94-20-2","Substance Name":"Chlorpropamide","IUPAC Name":"4-Chloro-N-(propylcarbamoyl)benzene-1-sulfonamide","Molecular Formula":"C10H13ClN2O3S","SMILES":"CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)","InChIKey":"RKWGIWYCVPQPMF-UHFFFAOYSA-N","Average Mass":276.74,"Monoisotopic Mass":276.03354}
{"CAS":"111-69-3","Substance Name":"Hexanedinitrile","IUPAC Name":"Hexanedinitrile","Molecular Formula":"C6H8N2","SMILES":"N#CCCCCC#N","InChI":"InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2","InChIKey":"BTGRAWJCKBQKAO-UHFFFAOYSA-N","Average Mass":108.144,"Monoisotopic Mass":108.06875}
{"CAS":"94651-09-9","Substance Name":"Cicloprolol","IUPAC Name":"1-{4-[2-(Cyclopropylmethoxy)ethoxy]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C18H29NO4","SMILES":"CC(C)NCC(O)COC1=CC=C(OCCOCC2CC2)C=C1","InChI":"InChI=1/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3","InChIKey":"JNDJPKHYZWRRIS-UHFFFAOYSA-N","Average Mass":323.433,"Monoisotopic Mass":323.20966}
{"CAS":"157599-02-5","Substance Name":"DOTAM","IUPAC Name":"2,2',2'',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetamide","Molecular Formula":"C16H32N8O4","SMILES":"NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC1","InChI":"InChI=1S/C16H32N8O4/c17-13(25)9-21-1-2-22(10-14(18)26)5-6-24(12-16(20)28)8-7-23(4-3-21)11-15(19)27/h1-12H2,(H2,17,25)(H2,18,26)(H2,19,27)(H2,20,28)","InChIKey":"FQIHLPGWBOBPSG-UHFFFAOYSA-N","Average Mass":400.484,"Monoisotopic Mass":400.25465}
{"CAS":"131339-23-6","Substance Name":"17(18)-EpETE","IUPAC Name":"(5Z,8Z,11Z,14Z)-16-[(2S,3R)-3-Ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoic acid","Molecular Formula":"C20H30O3","SMILES":"CC[C@H]1O[C@H]1C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m1/s1","InChIKey":"GPQVVJQEBXAKBJ-YQLHGUCYSA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"9005-82-7","Substance Name":"Amylose"}
{"CAS":"75018-71-2","Substance Name":"Tauroselcholic acid","Molecular Formula":"C26H45NO7SSe","SMILES":"[H]O[C@@H]1CC[C@@]2(C)[C@@]([H])(C1)C[C@@H](O[H])[C@@]1([H])[C@]3([H])CC[C@]([H])([C@H](C)C[Se]CC(=O)N([H])CCS(=O)(=O)O[H])[C@@]3(C)[C@@H](O[H])C[C@]21[H]","InChI":"InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1","InChIKey":"JCMLWGQJPSGGEI-HZAMXZRMSA-N","Average Mass":594.68,"Monoisotopic Mass":595.2082}
{"CAS":"6805-41-0","Substance Name":"Escin","Molecular Formula":"C110H172O48","SMILES":"[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(OC3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)[C@@H](OC(=O)C(\\C)=C/C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@@]54C)[C@@]3(C)CO)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(OC3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)[C@@H](OC(=O)C(\\C)=C\\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@@]54C)[C@@]3(C)CO)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/2C55H86O24/c2*1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h2*10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+;23-10-/t2*26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m11/s1","InChIKey":"YFESOSRPNPYODN-RSMWSHJLSA-N","Average Mass":2262.538,"Monoisotopic Mass":2261.10181}
{"CAS":"130-15-4","Substance Name":"1,4-Naphthoquinone","IUPAC Name":"Naphthalene-1,4-dione","Molecular Formula":"C10H6O2","SMILES":"O=C1C=CC(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H","InChIKey":"FRASJONUBLZVQX-UHFFFAOYSA-N","Average Mass":158.156,"Monoisotopic Mass":158.03678}
{"CAS":"1391489-32-9","Substance Name":"4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile","IUPAC Name":"4-(2-{[(2-Hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile","Molecular Formula":"C18H20N2O3","SMILES":"COC1=CC(CCNCC2=C(O)C=CC=C2)=C(OC)C=C1C#N","InChI":"InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3","InChIKey":"VWEDZTZAXHMZIL-UHFFFAOYSA-N","Average Mass":312.369,"Monoisotopic Mass":312.14739}
{"CAS":"154229-19-3","Substance Name":"Abiraterone","IUPAC Name":"17-(Pyridin-3-yl)androsta-5,16-dien-3beta-ol","Molecular Formula":"C24H31NO","SMILES":"[H][C@@]12CC=C(C3=CN=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1","InChIKey":"GZOSMCIZMLWJML-VJLLXTKPSA-N","Average Mass":349.518,"Monoisotopic Mass":349.24057}
{"CAS":"2252-63-3","Substance Name":"4-Fluoro-phenylpiperazine","IUPAC Name":"1-(4-Fluorophenyl)piperazine","Molecular Formula":"C10H13FN2","SMILES":"FC1=CC=C(C=C1)N1CCNCC1","InChI":"InChI=1S/C10H13FN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2","InChIKey":"AVJKDKWRVSSJPK-UHFFFAOYSA-N","Average Mass":180.226,"Monoisotopic Mass":180.10628}
{"CAS":"119-90-4","Substance Name":"C.I. Disperse Black 6","IUPAC Name":"3,3'-Dimethoxy[1,1'-biphenyl]-4,4'-diamine","Molecular Formula":"C14H16N2O2","SMILES":"COC1=CC(=CC=C1N)C1=CC(OC)=C(N)C=C1","InChI":"InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3","InChIKey":"JRBJSXQPQWSCCF-UHFFFAOYSA-N","Average Mass":244.294,"Monoisotopic Mass":244.12118}
{"CAS":"12067-99-1","Substance Name":"Phosphotungstic acid"}
{"CAS":"1226781-44-7","Substance Name":"Omarigliptin","IUPAC Name":"(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-[2-(methanesulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]oxan-3-amine","Molecular Formula":"C17H20F2N4O3S","SMILES":"CS(=O)(=O)N1C=C2CN(CC2=N1)[C@H]1CO[C@@H]([C@@H](N)C1)C1=C(F)C=CC(F)=C1","InChI":"InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1","InChIKey":"MKMPWKUAHLTIBJ-ISTRZQFTSA-N","Average Mass":398.43,"Monoisotopic Mass":398.12242}
{"CAS":"13826-83-0","Substance Name":"Ammonium fluoroborate","IUPAC Name":"Ammonium tetrafluoridoborate(1-)","Molecular Formula":"BF4H4N","SMILES":"[NH4+].F[B-](F)(F)F","InChI":"InChI=1S/BF4.H3N/c2-1(3,4)5;/h;1H3/q-1;/p+1","InChIKey":"PDTKOBRZPAIMRD-UHFFFAOYSA-O","Average Mass":104.84,"Monoisotopic Mass":105.03729}
{"CAS":"119340-53-3","Substance Name":"Cyclic ADP-ribose","IUPAC Name":"(2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-Hexahydroxy-24-imino-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8lambda~5~,10lambda~5~-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22\n-triene-8,10-dione (non-preferred name)","Molecular Formula":"C15H21N5O13P2","SMILES":"O[C@@H]1[C@H]2COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N=CN4[C@H](O2)[C@@H]1O)C3=N","InChI":"InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1","InChIKey":"BQOHYSXSASDCEA-KEOHHSTQSA-N","Average Mass":541.303,"Monoisotopic Mass":541.06111}
{"CAS":"65527-61-9","Substance Name":"AL-LAD","IUPAC Name":"N,N-Diethyl-6-(prop-2-en-1-yl)-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C22H27N3O","SMILES":"CCN(CC)C(=O)[C@H]1CN(CC=C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1","InChI":"InChI=1S/C22H27N3O/c1-4-10-25-14-16(22(26)24(5-2)6-3)11-18-17-8-7-9-19-21(17)15(13-23-19)12-20(18)25/h4,7-9,11,13,16,20,23H,1,5-6,10,12,14H2,2-3H3/t16-,20-/m1/s1","InChIKey":"JCQLEPDZFXGHHQ-OXQOHEQNSA-N","Average Mass":349.478,"Monoisotopic Mass":349.21541}
{"CAS":"127266-56-2","Substance Name":"Adatanserin","IUPAC Name":"N-{2-[4-(Pyrimidin-2-yl)piperazin-1-yl]ethyl}adamantane-1-carboxamide","Molecular Formula":"C21H31N5O","SMILES":"[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)NCCN1CCN(CC1)C1=NC=CC=N1","InChI":"InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)","InChIKey":"HPFLVTSWRFCPCV-UHFFFAOYSA-N","Average Mass":369.513,"Monoisotopic Mass":369.25286}
{"CAS":"59-31-4","Substance Name":"2(1H)-Quinolinone","IUPAC Name":"Quinolin-2(1H)-one","Molecular Formula":"C9H7NO","SMILES":"O=C1NC2=CC=CC=C2C=C1","InChI":"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)","InChIKey":"LISFMEBWQUVKPJ-UHFFFAOYSA-N","Average Mass":145.161,"Monoisotopic Mass":145.05276}
{"CAS":"105239-91-6","Substance Name":"Cefclidin","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-3-[(4-carbamoyl-1-azabicyclo[2.2.2]octan-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C21H26N8O6S2","SMILES":"[H][C@]12SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\C1=NSC(N)=N1)C([O-])=O","InChI":"InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29?/m1/s1","InChIKey":"JUVHVMCKLDZLGN-TVNFHGJBSA-N","Average Mass":550.61,"Monoisotopic Mass":550.14167}
{"CAS":"18470-94-5","Substance Name":"Nandrolone cyclohexanecarboxylate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl cyclohexanecarboxylate","Molecular Formula":"C25H36O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)C3CCCCC3)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C25H36O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h15-16,19-23H,2-14H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1","InChIKey":"AQMOXBCKEKPDRF-YNFNDHOQSA-N","Average Mass":384.56,"Monoisotopic Mass":384.26644}
{"CAS":"1344-81-6","Substance Name":"Calcium polysulfide"}
{"CAS":"71-58-9","Substance Name":"Medroxyprogesterone acetate","IUPAC Name":"6alpha-Methyl-3,20-dioxopregn-4-en-17-yl acetate","Molecular Formula":"C24H34O4","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1","InChIKey":"PSGAAPLEWMOORI-PEINSRQWSA-N","Average Mass":386.532,"Monoisotopic Mass":386.24571}
{"CAS":"57-44-3","Substance Name":"Barbital","IUPAC Name":"5,5-Diethyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C8H12N2O3","SMILES":"CCC1(CC)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","InChIKey":"FTOAOBMCPZCFFF-UHFFFAOYSA-N","Average Mass":184.195,"Monoisotopic Mass":184.08479}
{"CAS":"63329-53-3","Substance Name":"Lobenzarit","IUPAC Name":"2-(2-Carboxyanilino)-4-chlorobenzoic acid","Molecular Formula":"C14H10ClNO4","SMILES":"OC(=O)C1=CC=CC=C1NC1=C(C=CC(Cl)=C1)C(O)=O","InChI":"InChI=1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)","InChIKey":"UGDPYGKWIHHBMB-UHFFFAOYSA-N","Average Mass":291.69,"Monoisotopic Mass":291.02983}
{"CAS":"872599-83-2","Substance Name":"(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-1-((1R)-1-(2,6-dimethylpyridin-3-yl)-2-(morpholin- 4-yl)-2-oxoethyl)-6-((1S)-1-methylpropyl)piperazine-2,5-dione","Molecular Formula":"C30H38N4O4","SMILES":"CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)C2=CC=C(C)N=C2C)C(=O)[C@H](NC1=O)C1CC2=CC=CC=C2C1","InChI":"InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1","InChIKey":"UWHCWRQFNKUYCG-QUZACWSFSA-N","Average Mass":518.658,"Monoisotopic Mass":518.28931}
{"CAS":"17611-22-2","Substance Name":"Tetrachloroaluminate","Molecular Formula":"AlCl4","SMILES":"[Al+3].[Cl-].[Cl-].[Cl-].[Cl-]","InChI":"InChI=1S/Al.4ClH/h;4*1H/q+3;;;;/p-4","InChIKey":"BXILREUWHCQFES-UHFFFAOYSA-J","Average Mass":168.78,"Monoisotopic Mass":166.8575}
{"CAS":"516-35-8","Substance Name":"Taurochenodeoxycholic acid","IUPAC Name":"2-[(3alpha,7alpha-Dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethane-1-sulfonic acid","Molecular Formula":"C26H45NO6S","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O","InChI":"InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1","InChIKey":"BHTRKEVKTKCXOH-BJLOMENOSA-N","Average Mass":499.71,"Monoisotopic Mass":499.29676}
{"CAS":"10257-55-3","Substance Name":"Calcium sulfite","IUPAC Name":"Calcium sulfite","Molecular Formula":"CaO3S","SMILES":"[Ca++].[O-]S([O-])=O","InChI":"InChI=1S/Ca.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2","InChIKey":"GBAOBIBJACZTNA-UHFFFAOYSA-L","Average Mass":120.14,"Monoisotopic Mass":119.91941}
{"CAS":"479410-20-3","Substance Name":"Technetium Tc 99m etarfolatide","Molecular Formula":"C29H33N11O12S[99Tc]","SMILES":"O=[99Tc+3].NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NCC([NH3+])C(=O)[N-]C(CC(O)=O)C(=O)[N-]C(C[S-])C(O)=O)C(O)=O)=CNC2=N1","InChI":"InChI=1/C29H35N11O11S.O.Tc/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22;;/h1-4,9,15-18H,5-8,10-11,30H2,(H12,31,32,33,34,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;/q;;+3/p-2/i;;1+2","InChIKey":"KBRRXXKXQGQKPD-NGAFWABFNA-L","Average Mass":858.61,"Monoisotopic Mass":858.10879}
{"CAS":"553-84-4","Substance Name":"Perilla ketone","IUPAC Name":"1-(Furan-3-yl)-4-methylpentan-1-one","Molecular Formula":"C10H14O2","SMILES":"CC(C)CCC(=O)C1=COC=C1","InChI":"InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3","InChIKey":"LVHLZMUFIYAEQB-UHFFFAOYSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"2933-94-0","Substance Name":"Toliprolol","IUPAC Name":"1-(3-Methylphenoxy)-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C13H21NO2","SMILES":"CC(C)NCC(O)COC1=CC(C)=CC=C1","InChI":"InChI=1/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3","InChIKey":"NXQMNKUGGYNLBY-UHFFFAOYSA-N","Average Mass":223.316,"Monoisotopic Mass":223.15723}
{"CAS":"483981-19-7","Substance Name":"6-hydroxy-oxymorphone","IUPAC Name":"17-Methyl-5alpha-4,5-epoxymorphinan-3,6,14-triol","Molecular Formula":"C17H21NO4","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4O)=C35","InChI":"InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11?,12-,15+,16+,17-/m1/s1","InChIKey":"AABLHGPVOULICI-ZOFKVTQNSA-N","Average Mass":303.358,"Monoisotopic Mass":303.14706}
{"CAS":"24358-20-1","Substance Name":"8-Isopropylnoratropine methobromide","IUPAC Name":"(1R,3r,5S,8r)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide","Molecular Formula":"C20H30BrNO3","SMILES":"[Br-].CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1","InChI":"InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21?;","InChIKey":"LHLMOSXCXGLMMN-WDTICOSOSA-M","Average Mass":412.368,"Monoisotopic Mass":411.14091}
{"CAS":"17795-21-0","Substance Name":"Sodium allopurinol","Molecular Formula":"C5H3N4NaO","SMILES":"[Na+].O=C1N=CNC2=C1N=C[N-]2","InChI":"InChI=1S/C5H4N4O.Na/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);/q;+1/p-1","InChIKey":"KSQGJUORFCVRTI-UHFFFAOYSA-M","Average Mass":158.096,"Monoisotopic Mass":158.02045}
{"CAS":"29094-61-9","Substance Name":"Glipizide","IUPAC Name":"N-(2-{4-[(Cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylpyrazine-2-carboxamide","Molecular Formula":"C21H27N5O4S","SMILES":"CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1","InChI":"InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)","InChIKey":"ZJJXGWJIGJFDTL-UHFFFAOYSA-N","Average Mass":445.54,"Monoisotopic Mass":445.17838}
{"CAS":"1118-46-3","Substance Name":"Butyltin trichloride","IUPAC Name":"Butyl(trichloro)stannane","Molecular Formula":"C4H9Cl3Sn","SMILES":"CCCC[Sn](Cl)(Cl)Cl","InChI":"InChI=1S/C4H9.3ClH.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;3*1H;/q;;;;+3/p-3","InChIKey":"YMLFYGFCXGNERH-UHFFFAOYSA-K","Average Mass":282.18,"Monoisotopic Mass":281.87919}
{"CAS":"905305-61-5","Substance Name":"Berkelic acid","IUPAC Name":"(2S,3S,3'aS,4S,5'R)-8'-Hydroxy-4-[(3S)-3-(methoxycarbonyl)-3-methyl-2-oxopentyl]-3-methyl-5'-pentyl-3',3'a,5',6'-tetrahydrospiro[oxolane-2,2'-pyrano[2,3,4-de][1]benzopyran]-9'-carboxylic acid","Molecular Formula":"C29H40O9","SMILES":"CCCCC[C@@H]1CC2=CC(O)=C(C(O)=O)C3=C2[C@H](C[C@]2(OC[C@@H](CC(=O)C(C)(CC)C(=O)OC)[C@@H]2C)O3)O1","InChI":"InChI=1S/C29H40O9/c1-6-8-9-10-19-11-17-12-20(30)24(26(32)33)25-23(17)21(37-19)14-29(38-25)16(3)18(15-36-29)13-22(31)28(4,7-2)27(34)35-5/h12,16,18-19,21,30H,6-11,13-15H2,1-5H3,(H,32,33)/t16-,18+,19+,21-,28-,29-/m0/s1","InChIKey":"KUPCHRRTAPZASB-FZIMWOAESA-N","Average Mass":532.63,"Monoisotopic Mass":532.26723}
{"CAS":"7558-79-4","Substance Name":"Dibasic sodium phosphate","IUPAC Name":"Disodium hydrogen phosphate","Molecular Formula":"HNa2O4P","SMILES":"[Na+].[Na+].OP([O-])([O-])=O","InChI":"InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2","InChIKey":"BNIILDVGGAEEIG-UHFFFAOYSA-L","Average Mass":141.957,"Monoisotopic Mass":141.94078}
{"CAS":"7784-40-9","Substance Name":"Lead arsenate","Molecular Formula":"AsHO4Pb","SMILES":"[Pb++].O[As]([O-])([O-])=O","InChI":"InChI=1S/AsH3O4.Pb/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+2/p-2","InChIKey":"UWRBYRMOUPAKLM-UHFFFAOYSA-L","Average Mass":347.1,"Monoisotopic Mass":347.88573}
{"CAS":"765-70-8","Substance Name":"3-Methyl-1,2-cyclopentanedione","IUPAC Name":"3-Methylcyclopentane-1,2-dione","Molecular Formula":"C6H8O2","SMILES":"CC1CCC(=O)C1=O","InChI":"InChI=1/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3","InChIKey":"OACYKCIZDVVNJL-UHFFFAOYSA-N","Average Mass":112.128,"Monoisotopic Mass":112.05243}
{"CAS":"100502-66-7","Substance Name":"3-Nitroxypropanol","IUPAC Name":"3-Hydroxypropyl nitrate","Molecular Formula":"C3H7NO4","SMILES":"OCCCO[N+]([O-])=O","InChI":"InChI=1S/C3H7NO4/c5-2-1-3-8-4(6)7/h5H,1-3H2","InChIKey":"PTMLFFXFTRSBJW-UHFFFAOYSA-N","Average Mass":121.092,"Monoisotopic Mass":121.03751}
{"CAS":"851881-60-2","Substance Name":"ADX-47273","IUPAC Name":"(4-Fluorophenyl){(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methanone","Molecular Formula":"C20H17F2N3O2","SMILES":"FC1=CC=C(C=C1)C(=O)N1CCC[C@@H](C1)C1=NC(=NO1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m0/s1","InChIKey":"VXQCCZHCFBHTTD-HNNXBMFYSA-N","Average Mass":369.372,"Monoisotopic Mass":369.12888}
{"CAS":"14457-70-6","Substance Name":"Selenium chloride","Molecular Formula":"Cl2Se","SMILES":"Cl[Se]Cl","InChI":"InChI=1S/Cl2Se/c1-3-2","InChIKey":"SWAKCLHCWHYEOW-UHFFFAOYSA-N","Average Mass":149.87,"Monoisotopic Mass":149.85423}
{"CAS":"851983-85-2","Substance Name":"3-Hydroxy-17-(1H-benzimidazole-1-yl)androsta-5,16-diene","Molecular Formula":"C26H32N2O","SMILES":"[H][C@@]12CC=C(N3C=NC4=C3C=CC=C4)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1","InChIKey":"PAFKTGFSEFKSQG-PAASFTFBSA-N","Average Mass":388.555,"Monoisotopic Mass":388.25146}
{"CAS":"26209-00-7","Substance Name":"2-Cyclopropene-1-carboxylic acid","Molecular Formula":"C4H4O2","SMILES":"OC(=O)C1C=C1","InChI":"InChI=1S/C4H4O2/c5-4(6)3-1-2-3/h1-3H,(H,5,6)","InChIKey":"DBWAQSJZNKRLLE-UHFFFAOYSA-N","Average Mass":84.074,"Monoisotopic Mass":84.02113}
{"CAS":"123-35-3","Substance Name":"Myrcene","IUPAC Name":"7-Methyl-3-methylideneocta-1,6-diene","Molecular Formula":"C10H16","SMILES":"CC(C)=CCCC(=C)C=C","InChI":"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3","InChIKey":"UAHWPYUMFXYFJY-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"515-00-4","Substance Name":"Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-","IUPAC Name":"(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol","Molecular Formula":"C10H16O","SMILES":"[H]C12CC([H])(C(CO)=CC1)C2(C)C","InChI":"InChI=1/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3","InChIKey":"RXBQNMWIQKOSCS-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"74103-06-3","Substance Name":"Ketorolac","IUPAC Name":"5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid","Molecular Formula":"C15H13NO3","SMILES":"OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)","InChIKey":"OZWKMVRBQXNZKK-UHFFFAOYSA-N","Average Mass":255.273,"Monoisotopic Mass":255.08954}
{"CAS":"166037-78-1","Substance Name":"(S)-Didemethylescitalopram","IUPAC Name":"(1S)-1-(3-Aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile","Molecular Formula":"C18H17FN2O","SMILES":"NCCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1","InChI":"InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/t18-/m0/s1","InChIKey":"RKUKMUWCRLRPEJ-SFHVURJKSA-N","Average Mass":296.345,"Monoisotopic Mass":296.13249}
{"CAS":"362603-40-5","Substance Name":"3,7,8,9-Tetrahydro-alpha-methylpyrano[3,2-e]indole-1-ethanamine","IUPAC Name":"1-(3,7,8,9-Tetrahydropyrano[3,2-e]indol-1-yl)propan-2-amine","Molecular Formula":"C14H18N2O","SMILES":"CC(N)CC1=CNC2=C1C1=C(OCCC1)C=C2","InChI":"InChI=1/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3","InChIKey":"VVHJUSGIUWQPIT-UHFFFAOYSA-N","Average Mass":230.311,"Monoisotopic Mass":230.14191}
{"CAS":"63981-53-3","Substance Name":"4-[(Dimethylcarbamoyl)oxy]-N,N,N-trimethyl-2-(propan-2-yl)anilinium iodide","IUPAC Name":"4-[(Dimethylcarbamoyl)oxy]-N,N,N-trimethyl-2-(propan-2-yl)anilinium iodide","Molecular Formula":"C15H25IN2O2","SMILES":"[I-].CC(C)C1=C(C=CC(OC(=O)N(C)C)=C1)[N+](C)(C)C","InChI":"InChI=1S/C15H25N2O2.HI/c1-11(2)13-10-12(19-15(18)16(3)4)8-9-14(13)17(5,6)7;/h8-11H,1-7H3;1H/q+1;/p-1","InChIKey":"DBMNNBLVHXQGOH-UHFFFAOYSA-M","Average Mass":392.281,"Monoisotopic Mass":392.09607}
{"CAS":"80003-64-1","Substance Name":"Sulfanegen","Molecular Formula":"C6H8O6S2","SMILES":"OC(=O)C1(O)CSC(O)(CS1)C(O)=O","InChI":"InChI=1/C6H8O6S2/c7-3(8)5(11)1-13-6(12,2-14-5)4(9)10/h11-12H,1-2H2,(H,7,8)(H,9,10)","InChIKey":"GYZMXMSJOZUNEQ-UHFFFAOYNA-N","Average Mass":240.24,"Monoisotopic Mass":239.97623}
{"CAS":"13048-33-4","Substance Name":"1,6-Hexanediol diacrylate","IUPAC Name":"Hexane-1,6-diyl diprop-2-enoate","Molecular Formula":"C12H18O4","SMILES":"C=CC(=O)OCCCCCCOC(=O)C=C","InChI":"InChI=1S/C12H18O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h3-4H,1-2,5-10H2","InChIKey":"FIHBHSQYSYVZQE-UHFFFAOYSA-N","Average Mass":226.272,"Monoisotopic Mass":226.12051}
{"CAS":"864445-43-2","Substance Name":"JWH-250","IUPAC Name":"2-(2-Methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one","Molecular Formula":"C22H25NO2","SMILES":"CCCCCN1C=C(C(=O)CC2=CC=CC=C2OC)C2=CC=CC=C12","InChI":"InChI=1S/C22H25NO2/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3","InChIKey":"FFLSJIQJQKDDCM-UHFFFAOYSA-N","Average Mass":335.447,"Monoisotopic Mass":335.18853}
{"CAS":"12038-26-5","Substance Name":"Platinum selenide (PtSe2)","IUPAC Name":"Bis(selenido)platinum","Molecular Formula":"PtSe2","SMILES":"[Se]=[Pt]=[Se]","InChI":"InChI=1S/Pt.2Se","InChIKey":"JTPDXCIVXNLRFP-UHFFFAOYSA-N","Average Mass":353.026,"Monoisotopic Mass":354.79784}
{"CAS":"853179-45-0","Substance Name":"Tetroxolanone","Molecular Formula":"CO5","SMILES":"O=C1OOOO1","InChI":"InChI=1S/CO5/c2-1-3-5-6-4-1","InChIKey":"CTQBRSUCLFHKGM-UHFFFAOYSA-N","Average Mass":92.006,"Monoisotopic Mass":91.97457}
{"CAS":"141102-74-1","Substance Name":"GV","IUPAC Name":"2-(Dimethylamino)ethyl N,N-dimethylphosphoramidofluoridate","Molecular Formula":"C6H16FN2O2P","SMILES":"CN(C)CCOP(F)(=O)N(C)C","InChI":"InChI=1/C6H16FN2O2P/c1-8(2)5-6-11-12(7,10)9(3)4/h5-6H2,1-4H3","InChIKey":"SQOVUABAJBECMK-UHFFFAOYSA-N","Average Mass":198.178,"Monoisotopic Mass":198.09334}
{"CAS":"561-83-1","Substance Name":"Nealbarbital","IUPAC Name":"5-(2,2-Dimethylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C12H18N2O3","SMILES":"CC(C)(C)CC1(CC=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)","InChIKey":"YHKPTICJRUESOY-UHFFFAOYSA-N","Average Mass":238.287,"Monoisotopic Mass":238.13174}
{"CAS":"5421-46-5","Substance Name":"Ammonium thioglycolate","IUPAC Name":"Ammonium sulfanylacetate","Molecular Formula":"C2H7NO2S","SMILES":"[NH4+].[O-]C(=O)CS","InChI":"InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3","InChIKey":"ZZTCCAPMZLDHFM-UHFFFAOYSA-N","Average Mass":109.14,"Monoisotopic Mass":109.01975}
{"CAS":"22698-08-4","Substance Name":"N-(Cyclopropylmethyl)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)-2-propanamine","IUPAC Name":"N-(Cyclopropylmethyl)-1-(3a,7a-dihydro-2H-1,3-benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C14H21NO2","SMILES":"CC(CC1=CC2OCOC2C=C1)NCC1CC1","InChI":"InChI=1/C14H21NO2/c1-10(15-8-11-2-3-11)6-12-4-5-13-14(7-12)17-9-16-13/h4-5,7,10-11,13-15H,2-3,6,8-9H2,1H3","InChIKey":"WSRSUBFEJPHHTH-UHFFFAOYSA-N","Average Mass":235.327,"Monoisotopic Mass":235.15723}
{"CAS":"589-34-4","Substance Name":"3-Methylhexane","IUPAC Name":"3-Methylhexane","Molecular Formula":"C7H16","SMILES":"CCCC(C)CC","InChI":"InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3","InChIKey":"VLJXXKKOSFGPHI-UHFFFAOYSA-N","Average Mass":100.205,"Monoisotopic Mass":100.1252}
{"CAS":"70052-12-9","Substance Name":"Eflornithine","IUPAC Name":"2-(Difluoromethyl)ornithine","Molecular Formula":"C6H12F2N2O2","SMILES":"NCCCC(N)(C(F)F)C(O)=O","InChI":"InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)","InChIKey":"VLCYCQAOQCDTCN-UHFFFAOYSA-N","Average Mass":182.171,"Monoisotopic Mass":182.08668}
{"CAS":"100-43-6","Substance Name":"4-Vinylpyridine","IUPAC Name":"4-Ethenylpyridine","Molecular Formula":"C7H7N","SMILES":"C=CC1=CC=NC=C1","InChI":"InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2","InChIKey":"KFDVPJUYSDEJTH-UHFFFAOYSA-N","Average Mass":105.14,"Monoisotopic Mass":105.05785}
{"CAS":"52259-65-1","Substance Name":"Fagaronine","IUPAC Name":"2-Hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium","Molecular Formula":"C21H20NO4","SMILES":"COC1=C(O)C=C2C=CC3=C(C2=C1)[N+](C)=CC1=CC(OC)=C(OC)C=C31","InChI":"InChI=1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1","InChIKey":"OOKZVPUCASIEBL-UHFFFAOYSA-O","Average Mass":350.393,"Monoisotopic Mass":350.13869}
{"CAS":"11141-17-6","Substance Name":"Azadirachtin","IUPAC Name":"Dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-\nmethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H,7H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate","Molecular Formula":"C35H44O16","SMILES":"[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@]2([H])OC[C@@]3([C@@H](C[C@H](OC(=O)C(\\C)=C\\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC","InChI":"InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1","InChIKey":"FTNJWQUOZFUQQJ-NDAWSKJSSA-N","Average Mass":720.721,"Monoisotopic Mass":720.26293}
{"CAS":"1045-29-0","Substance Name":"Anordiol","IUPAC Name":"(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diol","Molecular Formula":"C22H30O2","SMILES":"[H][C@]12C[C@@](O)(C[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CC2)C#C","InChI":"InChI=1S/C22H30O2/c1-5-21(23)13-15-7-8-16-17(19(15,3)14-21)9-11-20(4)18(16)10-12-22(20,24)6-2/h1-2,15-18,23-24H,7-14H2,3-4H3/t15-,16+,17-,18-,19-,20-,21+,22-/m0/s1","InChIKey":"HUUUMTTWAPMBMU-ZBJWQKIUSA-N","Average Mass":326.48,"Monoisotopic Mass":326.22458}
{"CAS":"7718-54-9","Substance Name":"Nickel chloride","IUPAC Name":"Nickel(2+) dichloride","Molecular Formula":"Cl2Ni","SMILES":"[Cl-].[Cl-].[Ni++]","InChI":"InChI=1S/2ClH.Ni/h2*1H;/q;;+2/p-2","InChIKey":"QMMRZOWCJAIUJA-UHFFFAOYSA-L","Average Mass":129.59,"Monoisotopic Mass":127.87305}
{"CAS":"1314-11-0","Substance Name":"Strontium oxide (SrO)","IUPAC Name":"(Oxido)strontium","Molecular Formula":"OSr","SMILES":"O=[Sr]","InChI":"InChI=1S/O.Sr","InChIKey":"UFQXGXDIJMBKTC-UHFFFAOYSA-N","Average Mass":103.62,"Monoisotopic Mass":103.90053}
{"CAS":"4753-80-4","Substance Name":"Thiepane","IUPAC Name":"Thiepane","Molecular Formula":"C6H12S","SMILES":"C1CCCSCC1","InChI":"InChI=1S/C6H12S/c1-2-4-6-7-5-3-1/h1-6H2","InChIKey":"JWCVYQRPINPYQJ-UHFFFAOYSA-N","Average Mass":116.22,"Monoisotopic Mass":116.06597}
{"CAS":"112-36-7","Substance Name":"Diethylene glycol diethyl ether","IUPAC Name":"1-Ethoxy-2-(2-ethoxyethoxy)ethane","Molecular Formula":"C8H18O3","SMILES":"CCOCCOCCOCC","InChI":"InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChIKey":"RRQYJINTUHWNHW-UHFFFAOYSA-N","Average Mass":162.229,"Monoisotopic Mass":162.12559}
{"CAS":"224948-87-2","Substance Name":"4-Hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidyl 4-methylphenyl ketone","Molecular Formula":"C21H25NO2","SMILES":"CN1CC[C@](O)([C@@H](C1)C(=O)C1=CC=C(C)C=C1)C1=CC=C(C)C=C1","InChI":"InChI=1S/C21H25NO2/c1-15-4-8-17(9-5-15)20(23)19-14-22(3)13-12-21(19,24)18-10-6-16(2)7-11-18/h4-11,19,24H,12-14H2,1-3H3/t19-,21+/m0/s1","InChIKey":"SWFNNRQTSSTAGB-PZJWPPBQSA-N","Average Mass":323.436,"Monoisotopic Mass":323.18853}
{"CAS":"7681-65-4","Substance Name":"Copper(I) iodide","IUPAC Name":"Copper(1+) iodide","Molecular Formula":"CuI","SMILES":"[Cu+].[I-]","InChI":"InChI=1S/Cu.HI/h;1H/q+1;/p-1","InChIKey":"LSXDOTMGLUJQCM-UHFFFAOYSA-M","Average Mass":190.45,"Monoisotopic Mass":189.83407}
{"CAS":"38295-16-8","Substance Name":"Sodium aurothiosulfate","IUPAC Name":"Gold(1+) sodium sulfurothioate (1/1/1)","Molecular Formula":"AuNaO3S2","SMILES":"[Na+].[Au+].[O-]S([S-])(=O)=O","InChI":"InChI=1S/Au.Na.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"PMXFJUYOBVSEGY-UHFFFAOYSA-L","Average Mass":332.07,"Monoisotopic Mass":331.88522}
{"CAS":"478-61-5","Substance Name":"(+)-Berbamine","IUPAC Name":"6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol","Molecular Formula":"C37H40N2O6","SMILES":"[H][C@@]12CC3=CC=C(OC4=C(O)C=CC(C[C@@]5([H])N(C)CCC6=CC(OC)=C(OC)C(OC7=C(OC)C=C(CCN1C)C2=C7)=C56)=C4)C=C3","InChI":"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1","InChIKey":"DFOCUWZXJBAUSQ-URLMMPGGSA-N","Average Mass":608.735,"Monoisotopic Mass":608.28864}
{"CAS":"1282-37-7","Substance Name":"Ferrocenium tetrafluoroborate","IUPAC Name":"Iron(3+) cyclopenta-2,4-dien-1-ide tetrafluoridoborate(1-) (1/2/1)","Molecular Formula":"C10H10BF4Fe","SMILES":"[Fe+3].F[B-](F)(F)F.[CH-]1C=CC=C1.[CH-]1C=CC=C1","InChI":"InChI=1S/2C5H5.BF4.Fe/c2*1-2-4-5-3-1;2-1(3,4)5;/h2*1-5H;;/q3*-1;+3","InChIKey":"HOUMJOPJFCQTEL-UHFFFAOYSA-N","Average Mass":272.84,"Monoisotopic Mass":273.0161}
{"CAS":"16858-01-8","Substance Name":"Tris(2-pyridylmethyl)amine","IUPAC Name":"1-(Pyridin-2-yl)-N,N-bis[(pyridin-2-yl)methyl]methanamine","Molecular Formula":"C18H18N4","SMILES":"C(N(CC1=CC=CC=N1)CC1=CC=CC=N1)C1=CC=CC=N1","InChI":"InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2","InChIKey":"VGUWFGWZSVLROP-UHFFFAOYSA-N","Average Mass":290.37,"Monoisotopic Mass":290.15315}
{"CAS":"12427-38-2","Substance Name":"Maneb","IUPAC Name":"[{2-[(Sulfanylcarbonothioyl)amino]ethyl}carbamodithioato(2-)-kappa~2~S,S']manganese (non-preferred name)","Molecular Formula":"C4H6MnN2S4","SMILES":"[Mn++].[S-]C(=S)NCCNC([S-])=S","InChI":"InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2","InChIKey":"YKSNLCVSTHTHJA-UHFFFAOYSA-L","Average Mass":265.28,"Monoisotopic Mass":264.87943}
{"CAS":"22632-06-0","Substance Name":"Bupicomide","IUPAC Name":"5-Butylpyridine-2-carboxamide","Molecular Formula":"C10H14N2O","SMILES":"CCCCC1=CN=C(C=C1)C(N)=O","InChI":"InChI=1S/C10H14N2O/c1-2-3-4-8-5-6-9(10(11)13)12-7-8/h5-7H,2-4H2,1H3,(H2,11,13)","InChIKey":"VKSPIPWLHGKJQO-UHFFFAOYSA-N","Average Mass":178.235,"Monoisotopic Mass":178.11061}
{"CAS":"568588-77-2","Substance Name":"Hemopressin","Molecular Formula":"C53H77N13O12","SMILES":"[H]C(CO)(NC(=O)C([H])(CC(C)C)NC(=O)C([H])(CC1=CC=CC=C1)NC(=O)C([H])(CCCCN)NC(=O)C([H])(CC1=CC=CC=C1)NC(=O)C([H])(CC(N)=O)NC(=O)C([H])(NC(=O)[C@]1([H])CCCN1)C(C)C)C(=O)NC([H])(CC1=CN=CN1)C(O)=O","InChI":"InChI=1S/C53H77N13O12/c1-30(2)22-37(47(71)65-42(28-67)51(75)64-41(53(77)78)25-34-27-56-29-58-34)60-49(73)39(24-33-16-9-6-10-17-33)61-46(70)36(18-11-12-20-54)59-48(72)38(23-32-14-7-5-8-15-32)62-50(74)40(26-43(55)68)63-52(76)44(31(3)4)66-45(69)35-19-13-21-57-35/h5-10,14-17,27,29-31,35-42,44,57,67H,11-13,18-26,28,54H2,1-4H3,(H2,55,68)(H,56,58)(H,59,72)(H,60,73)(H,61,70)(H,62,74)(H,63,76)(H,64,75)(H,65,71)(H,66,69)(H,77,78)/t35-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1","InChIKey":"DUTLYPZZJJBEAJ-QISMNGAHSA-N","Average Mass":1088.278,"Monoisotopic Mass":1087.58146}
{"CAS":"14434-41-4","Substance Name":"(+/-)-Ipsdienol","IUPAC Name":"2-Methyl-6-methylideneocta-2,7-dien-4-ol","Molecular Formula":"C10H16O","SMILES":"CC(C)=CC(O)CC(=C)C=C","InChI":"InChI=1/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3","InChIKey":"NHMKYUHMPXBMFI-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"22359-97-3","Substance Name":"Aluminum monobromide","Molecular Formula":"AlBr","SMILES":"[Al]#[Br]","InChI":"InChI=1S/Al.BrH/h;1H/q+1;/p-1","InChIKey":"QEBHBRUSOHBKAJ-UHFFFAOYSA-M","Average Mass":106.886,"Monoisotopic Mass":105.89988}
{"CAS":"13775-07-0","Substance Name":"Uranium fluoride (UF5)","IUPAC Name":"Uranium(5+) pentafluoride","Molecular Formula":"F5U","SMILES":"F[U](F)(F)(F)F","InChI":"InChI=1S/5FH.U/h5*1H;/q;;;;;+5/p-5","InChIKey":"JNVYCANIFQDNST-UHFFFAOYSA-I","Average Mass":333.02093,"Monoisotopic Mass":333.04281}
{"CAS":"136949-58-1","Substance Name":"Iobitridol","IUPAC Name":"N~1~,N~3~-Bis(2,3-dihydroxypropyl)-5-[3-hydroxy-2-(hydroxymethyl)propanamido]-2,4,6-triiodo-N~1~,N~3~-dimethylbenzene-1,3-dicarboxamide","Molecular Formula":"C20H28I3N3O9","SMILES":"CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(NC(=O)C(CO)CO)=C1I","InChI":"InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)","InChIKey":"YLPBXIKWXNRACS-UHFFFAOYSA-N","Average Mass":835.169,"Monoisotopic Mass":834.89596}
{"CAS":"13814-78-3","Substance Name":"Europium hydride (EuH2)","Molecular Formula":"EuH2","SMILES":"[H][Eu][H]","InChI":"InChI=1S/Eu.2H","InChIKey":"IUNDAZTYMBMJJG-UHFFFAOYSA-N","Average Mass":153.98,"Monoisotopic Mass":154.93689}
{"CAS":"522-11-2","Substance Name":"Evoxine","Molecular Formula":"C18H21NO6","SMILES":"COC1=C2C=COC2=NC2=C(OC)C(OCC(O)C(C)(C)O)=CC=C12","InChI":"InChI=1/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3","InChIKey":"FGANMDNHTVJAHL-UHFFFAOYNA-N","Average Mass":347.367,"Monoisotopic Mass":347.13689}
{"CAS":"1189-94-2","Substance Name":"Phosphomevalonic acid","IUPAC Name":"3-Hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid","Molecular Formula":"C6H13O7P","SMILES":"CC(O)(CCOP(O)(O)=O)CC(O)=O","InChI":"InChI=1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)","InChIKey":"OKZYCXHTTZZYSK-UHFFFAOYSA-N","Average Mass":228.137,"Monoisotopic Mass":228.03989}
{"CAS":"458-24-2","Substance Name":"Fenfluramine","IUPAC Name":"N-Ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine","Molecular Formula":"C12H16F3N","SMILES":"CCNC(C)CC1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3","InChIKey":"DBGIVFWFUFKIQN-UHFFFAOYSA-N","Average Mass":231.262,"Monoisotopic Mass":231.12348}
{"CAS":"16915-80-3","Substance Name":"Oxogestone phenpropionate","IUPAC Name":"(20R)-3-Oxo-19-norpregn-4-en-20-yl 3-phenylpropanoate","Molecular Formula":"C29H38O3","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)[C@@H](C)OC(=O)CCC1=CC=CC=C1","InChI":"InChI=1S/C29H38O3/c1-19(32-28(31)15-8-20-6-4-3-5-7-20)26-13-14-27-25-11-9-21-18-22(30)10-12-23(21)24(25)16-17-29(26,27)2/h3-7,18-19,23-27H,8-17H2,1-2H3/t19-,23+,24-,25-,26-,27+,29-/m1/s1","InChIKey":"LHPBUFXEIOLURH-GQZONRFDSA-N","Average Mass":434.62,"Monoisotopic Mass":434.2821}
{"CAS":"474-86-2","Substance Name":"Equilin","IUPAC Name":"3-Hydroxyestra-1,3,5(10),7-tetraen-17-one","Molecular Formula":"C18H20O2","SMILES":"C[C@]12CC[C@H]3C(=CCC4=C3C=CC(O)=C4)[C@@H]1CCC2=O","InChI":"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1","InChIKey":"WKRLQDKEXYKHJB-HFTRVMKXSA-N","Average Mass":268.356,"Monoisotopic Mass":268.14633}
{"CAS":"NOCAS_864423","Substance Name":"17-Hydroxy-19-norpregna-5(10),20-dien-3-one","IUPAC Name":"17-Hydroxy-19-norpregna-5(10),20-dien-3-one","Molecular Formula":"C20H28O2","SMILES":"CC12CCC3C(CCC4=C3CCC(=O)C4)C1CCC2(O)C=C","InChI":"InChI=1/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,16-18,22H,1,4-12H2,2H3","InChIKey":"YPVUHOBTCWJYNQ-UHFFFAOYSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"106469-52-7","Substance Name":"Pindobind","IUPAC Name":"2-Bromo-N-{4-[2-({2-hydroxy-3-[(1H-indol-4-yl)oxy]propyl}amino)propan-2-yl]-1-methylcyclohexyl}acetamide","Molecular Formula":"C23H34BrN3O3","SMILES":"CC(C)(NCC(O)COC1=CC=CC2=C1C=CN2)C1CCC(C)(CC1)NC(=O)CBr","InChI":"InChI=1/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)","InChIKey":"XSAGAZCYTLNCEN-UHFFFAOYSA-N","Average Mass":480.447,"Monoisotopic Mass":479.17836}
{"CAS":"224452-66-8","Substance Name":"Retapamulin","IUPAC Name":"(3aS,4R,5S,6S,8R,9aR,10R)-6-Ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,3s,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate","Molecular Formula":"C30H47NO4S","SMILES":"[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)C2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CS[C@H]1C[C@@H]2CC[C@H](C1)N2C","InChI":"InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29?,30+/m1/s1","InChIKey":"STZYTFJPGGDRJD-RXFKMZPASA-N","Average Mass":517.77,"Monoisotopic Mass":517.32258}
{"CAS":"993-07-7","Substance Name":"Silane, trimethyl-","IUPAC Name":"Trimethylsilane","Molecular Formula":"C3H10Si","SMILES":"C[SiH](C)C","InChI":"InChI=1S/C3H10Si/c1-4(2)3/h4H,1-3H3","InChIKey":"PQDJYEQOELDLCP-UHFFFAOYSA-N","Average Mass":74.198,"Monoisotopic Mass":74.05518}
{"CAS":"36954-03-7","Substance Name":"Imidazolate","Molecular Formula":"C3H3N2","SMILES":"[N-]1C=CN=C1","InChI":"InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H/q-1","InChIKey":"JBFYUZGYRGXSFL-UHFFFAOYSA-N","Average Mass":67.072,"Monoisotopic Mass":67.03017}
{"CAS":"578-36-9","Substance Name":"Potassium salicylate","IUPAC Name":"Potassium 2-hydroxybenzoate","Molecular Formula":"C7H5KO3","SMILES":"[K+].OC1=CC=CC=C1C([O-])=O","InChI":"InChI=1S/C7H6O3.K/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1","InChIKey":"FRMWBRPWYBNAFB-UHFFFAOYSA-M","Average Mass":176.212,"Monoisotopic Mass":175.98758}
{"CAS":"35973-57-0","Substance Name":"Estriol phosphate","IUPAC Name":"3,16alpha-Dihydroxyestra-1(10),2,4-trien-17beta-yl dihydrogen phosphate","Molecular Formula":"C18H25O6P","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1C[C@@H](O)[C@@H]2OP(O)(O)=O","InChI":"InChI=1S/C18H25O6P/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H2,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1","InChIKey":"HNKVQSMSAFUELQ-ZXXIGWHRSA-N","Average Mass":368.366,"Monoisotopic Mass":368.13888}
{"CAS":"2644-49-7","Substance Name":"rel-(alphaR,5R)-α-Amino-3-oxo-5-isoxazolidineacetic acid","IUPAC Name":"(2S)-Amino[(5S)-3-oxo-1,2-oxazolidin-5-yl]acetic acid","Molecular Formula":"C5H8N2O4","SMILES":"N[C@@H]([C@@H]1CC(=O)NO1)C(O)=O","InChI":"InChI=1/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/s2","InChIKey":"NTHMUJMQOXQYBR-RCEPREDVNA-N","Average Mass":160.129,"Monoisotopic Mass":160.04841}
{"CAS":"20047-75-0","Substance Name":"Clogestone","IUPAC Name":"6-Chloro-3beta,17-dihydroxypregna-4,6-dien-20-one","Molecular Formula":"C21H29ClO3","SMILES":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H29ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,13-16,24-25H,4-9H2,1-3H3/t13-,14+,15-,16-,19+,20-,21-/m0/s1","InChIKey":"WZTUZRFSDWXDRM-IAGOJMRCSA-N","Average Mass":364.91,"Monoisotopic Mass":364.18052}
{"CAS":"152369-48-7","Substance Name":"Gutolactone","IUPAC Name":"1beta,11beta,12alpha-Trihydroxy-2,16-dioxo-13beta-13,20-epoxypicras-3-en-15beta-yl 3-methylbut-2-enoate","Molecular Formula":"C25H32O9","SMILES":"[H][C@]12[C@@H](OC(=O)C=C(C)C)C(=O)O[C@]3([H])C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@@]1(C)OC[C@@]234","InChI":"InChI=1S/C25H32O9/c1-10(2)6-15(27)34-17-19-24(5)21(30)16(28)18-23(4)12(11(3)7-13(26)20(23)29)8-14(33-22(17)31)25(18,19)9-32-24/h6-7,12,14,16-21,28-30H,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19-,20+,21-,23-,24-,25+/m0/s1","InChIKey":"WSUNNCJENRRPLS-DQVMPRLHSA-N","Average Mass":476.522,"Monoisotopic Mass":476.20463}
{"CAS":"56-59-7","Substance Name":"Felypressin","IUPAC Name":"1-[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]-L-prolyl-L-lysylglycin\namide","Molecular Formula":"C46H65N13O11S2","SMILES":"NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O","InChI":"InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1","InChIKey":"SFKQVVDKFKYTNA-DZCXQCEKSA-N","Average Mass":1040.23,"Monoisotopic Mass":1039.43679}
{"CAS":"168922-21-2","Substance Name":"Conofoline"}
{"CAS":"75-44-5","Substance Name":"Phosgene","IUPAC Name":"Carbonyl dichloride","Molecular Formula":"CCl2O","SMILES":"ClC(Cl)=O","InChI":"InChI=1S/CCl2O/c2-1(3)4","InChIKey":"YGYAWVDWMABLBF-UHFFFAOYSA-N","Average Mass":98.91,"Monoisotopic Mass":97.93262}
{"CAS":"20326-13-0","Substance Name":"Tolpiprazole","IUPAC Name":"1-(3-Methylphenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine","Molecular Formula":"C17H24N4","SMILES":"CC1=CC(CCN2CCN(CC2)C2=CC=CC(C)=C2)=NN1","InChI":"InChI=1S/C17H24N4/c1-14-4-3-5-17(12-14)21-10-8-20(9-11-21)7-6-16-13-15(2)18-19-16/h3-5,12-13H,6-11H2,1-2H3,(H,18,19)","InChIKey":"IYBFBADVQPQHLQ-UHFFFAOYSA-N","Average Mass":284.407,"Monoisotopic Mass":284.2001}
{"CAS":"26007-43-2","Substance Name":"Ethylene-norbornene polymer"}
{"CAS":"171783-25-8","Substance Name":"5-Ethyl-DMT","IUPAC Name":"2-(5-Ethyl-1H-indol-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C14H20N2","SMILES":"CCC1=CC2=C(NC=C2CCN(C)C)C=C1","InChI":"InChI=1S/C14H20N2/c1-4-11-5-6-14-13(9-11)12(10-15-14)7-8-16(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3","InChIKey":"ZEHXYLDGQMEYAX-UHFFFAOYSA-N","Average Mass":216.328,"Monoisotopic Mass":216.16265}
{"CAS":"147517-07-5","Substance Name":"Thunberginol D","IUPAC Name":"3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-1H-2-benzopyran-1-one","Molecular Formula":"C15H12O6","SMILES":"OC1=CC(O)=C2C(=O)OC(CC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C15H12O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-4,6,13,16-19H,5H2","InChIKey":"NNFSGOSBNORREV-UHFFFAOYSA-N","Average Mass":288.255,"Monoisotopic Mass":288.06339}
{"CAS":"71413-63-3","Substance Name":"3,4,5-Tris(methylene)-1,6-heptadiene","Molecular Formula":"C10H12","SMILES":"C=CC(=C)C(=C)C(=C)C=C","InChI":"InChI=1S/C10H12/c1-6-8(3)10(5)9(4)7-2/h6-7H,1-5H2","InChIKey":"XEZCEXNNZGLEHB-UHFFFAOYSA-N","Average Mass":132.206,"Monoisotopic Mass":132.0939}
{"CAS":"135113-16-5","Substance Name":"Fullerene-C84"}
{"CAS":"3459-20-9","Substance Name":"Glymidine sodium","IUPAC Name":"Sodium [3-(2-methoxyethoxy)benzene-1-sulfonyl](pyrimidin-2-yl)azanide","Molecular Formula":"C13H14N3NaO4S","SMILES":"[Na+].COCCOC1=CC(=CC=C1)S(=O)(=O)[N-]C1=NC=CC=N1","InChI":"InChI=1S/C13H14N3O4S.Na/c1-19-8-9-20-11-4-2-5-12(10-11)21(17,18)16-13-14-6-3-7-15-13;/h2-7,10H,8-9H2,1H3;/q-1;+1","InChIKey":"HCLFWAHLVGHDOL-UHFFFAOYSA-N","Average Mass":331.32,"Monoisotopic Mass":331.06027}
{"CAS":"6592-85-4","Substance Name":"Hydrastinine","IUPAC Name":"6-Methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol","Molecular Formula":"C11H13NO3","SMILES":"CN1CCC2=CC3=C(OCO3)C=C2C1O","InChI":"InChI=1S/C11H13NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5,11,13H,2-3,6H2,1H3","InChIKey":"YOJQZPVUNUQTDF-UHFFFAOYSA-N","Average Mass":207.229,"Monoisotopic Mass":207.08954}
{"CAS":"963-75-7","Substance Name":"5alpha-Androst-2-en-17-one","IUPAC Name":"5alpha-Androst-2-en-17-one","Molecular Formula":"C19H28O","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC=CC[C@]12C","InChI":"InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1","InChIKey":"ISJVDMWNISUFRJ-HKQXQEGQSA-N","Average Mass":272.432,"Monoisotopic Mass":272.21402}
{"CAS":"NOCAS_1336343","Substance Name":"Sodium polonide"}
{"CAS":"2553-59-5","Substance Name":"3-Hydroxy-2-(phosphonooxy)propanoic acid","IUPAC Name":"3-Hydroxy-2-(phosphonooxy)propanoic acid","Molecular Formula":"C3H7O7P","SMILES":"OCC(OP(O)(O)=O)C(O)=O","InChI":"InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)","InChIKey":"GXIURPTVHJPJLF-UHFFFAOYSA-N","Average Mass":186.056,"Monoisotopic Mass":185.99294}
{"CAS":"17466-45-4","Substance Name":"Phalloidin","IUPAC Name":"29-(2,3-Dihydroxy-2-methylpropyl)-2-hydroxy-23-(1-hydroxyethyl)-6,26-dimethyl-1,2,3,3a,5,6,8,9,10,15-decahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thi\natriazacyclopentadecino[15,14-b]indole-4,7,19,22,25,28,31(18H)-heptone","Molecular Formula":"C35H48N8O11S","SMILES":"CC(O)C1NC(=O)C(C)NC(=O)C(CC(C)(O)CO)NC(=O)C2CC3=C(NC4=CC=CC=C34)SCC(NC1=O)C(=O)N1CC(O)CC1C(=O)NC(C)C(=O)N2","InChI":"InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)","InChIKey":"KPKZJLCSROULON-UHFFFAOYSA-N","Average Mass":788.87,"Monoisotopic Mass":788.31633}
{"CAS":"106-89-8","Substance Name":"Epichlorohydrin","IUPAC Name":"2-(Chloromethyl)oxirane","Molecular Formula":"C3H5ClO","SMILES":"ClCC1CO1","InChI":"InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2","InChIKey":"BRLQWZUYTZBJKN-UHFFFAOYSA-N","Average Mass":92.52,"Monoisotopic Mass":92.00289}
{"CAS":"582-60-5","Substance Name":"5,6-Dimethylbenzimidazole","IUPAC Name":"5,6-Dimethyl-1H-benzimidazole","Molecular Formula":"C9H10N2","SMILES":"CC1=C(C)C=C2N=CNC2=C1","InChI":"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)","InChIKey":"LJUQGASMPRMWIW-UHFFFAOYSA-N","Average Mass":146.193,"Monoisotopic Mass":146.0844}
{"CAS":"157-22-2","Substance Name":"3H-Diazirine","IUPAC Name":"3H-Diazirine","Molecular Formula":"CH2N2","SMILES":"C1N=N1","InChI":"InChI=1S/CH2N2/c1-2-3-1/h1H2","InChIKey":"GKVDXUXIAHWQIK-UHFFFAOYSA-N","Average Mass":42.041,"Monoisotopic Mass":42.0218}
{"CAS":"68085-85-8","Substance Name":"alpha-Cyhalothrin","IUPAC Name":"Cyano(3-phenoxyphenyl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C23H19ClF3NO3","SMILES":"CC1(C)C(\\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1","InChI":"InChI=1/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-","InChIKey":"ZXQYGBMAQZUVMI-UNOMPAQXSA-N","Average Mass":449.85,"Monoisotopic Mass":449.10056}
{"CAS":"76298-89-0","Substance Name":"2-Bromo-N-{2-[4-({2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}amino)-4-methylcyclohexyl]propan-2-yl}ethanimidic acid","IUPAC Name":"2-Bromo-N-{2-[4-({2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}amino)-4-methylcyclohexyl]propan-2-yl}acetamide","Molecular Formula":"C24H37BrN2O3","SMILES":"CC(C)(NC(=O)CBr)C1CCC(C)(CC1)NCC(O)COC1=CC=CC=C1CC=C","InChI":"InChI=1/C24H37BrN2O3/c1-5-8-18-9-6-7-10-21(18)30-17-20(28)16-26-24(4)13-11-19(12-14-24)23(2,3)27-22(29)15-25/h5-7,9-10,19-20,26,28H,1,8,11-17H2,2-4H3,(H,27,29)","InChIKey":"UAXZWLFRPNDCMX-UHFFFAOYSA-N","Average Mass":481.475,"Monoisotopic Mass":480.19876}
{"CAS":"11029-06-4","Substance Name":"Elemene"}
{"CAS":"142001-63-6","Substance Name":"Saredutant","IUPAC Name":"N-[(2S)-4-(4-Acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide","Molecular Formula":"C31H35Cl2N3O2","SMILES":"CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1","InChIKey":"PGKXDIMONUAMFR-AREMUKBSSA-N","Average Mass":552.54,"Monoisotopic Mass":551.21063}
{"CAS":"4459-12-5","Substance Name":"N-Oxidoheptan-3-imine N-oxide","Molecular Formula":"C7H14NO2","SMILES":"CCCCC(CC)=N([O-])=O","InChI":"InChI=1S/C7H14NO2/c1-3-5-6-7(4-2)8(9)10/h3-6H2,1-2H3/q-1","InChIKey":"KZWOFCLEAGSJPR-UHFFFAOYSA-N","Average Mass":144.195,"Monoisotopic Mass":144.103}
{"CAS":"25038-59-9","Substance Name":"Polyethylene terephthalate","Molecular Formula":"(C10H8O4)n","SMILES":"*-OCCOC(=O)C1=CC=C(C=C1)C(-*)=O |$star_e;;;;;;;;;;;;;;star_e;$,c:9,11,t:7,lp:1:2,4:2,6:2,15:2,Sg:n:1,2,3,4,5,7,12,11,10,9,8,6,13,15::ht|"}
{"CAS":"1354634-10-8","Substance Name":"N-Ethylnorketamine","Molecular Formula":"C14H18ClNO","SMILES":"CCNC1(CCCCC1=O)C1=C(Cl)C=CC=C1","InChI":"InChI=1/C14H18ClNO/c1-2-16-14(10-6-5-9-13(14)17)11-7-3-4-8-12(11)15/h3-4,7-8,16H,2,5-6,9-10H2,1H3","InChIKey":"ITBBBZIIFJJMDU-UHFFFAOYNA-N","Average Mass":251.75,"Monoisotopic Mass":251.10769}
{"CAS":"459-02-9","Substance Name":"4-Fluoroamphetamine","IUPAC Name":"1-(4-Fluorophenyl)propan-2-amine","Molecular Formula":"C9H12FN","SMILES":"CC(N)CC1=CC=C(F)C=C1","InChI":"InChI=1S/C9H12FN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3","InChIKey":"DGXWNDGLEOIEGT-UHFFFAOYSA-N","Average Mass":153.2,"Monoisotopic Mass":153.09538}
{"CAS":"471-01-2","Substance Name":"beta-Isophorone","IUPAC Name":"3,5,5-Trimethylcyclohex-3-en-1-one","Molecular Formula":"C9H14O","SMILES":"CC1=CC(C)(C)CC(=O)C1","InChI":"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3","InChIKey":"LKOKKQDYMZUSCG-UHFFFAOYSA-N","Average Mass":138.21,"Monoisotopic Mass":138.10447}
{"CAS":"14176-10-4","Substance Name":"Cetiedil","IUPAC Name":"2-(Azepan-1-yl)ethyl cyclohexyl(thiophen-3-yl)acetate","Molecular Formula":"C20H31NO2S","SMILES":"O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1","InChI":"InChI=1/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2","InChIKey":"MMNICIJVQJJHHF-UHFFFAOYSA-N","Average Mass":349.53,"Monoisotopic Mass":349.20755}
{"CAS":"27686-34-6","Substance Name":"Cepharanoline","Molecular Formula":"C36H36N2O6","SMILES":"[H][C@]12CC3=CC(OC4=CC=C(C[C@]5([H])N(C)CCC6=CC7=C(OCO7)C(OC7=C(OC)C=C(CCN1C)C2=C7)=C56)C=C4)=C(O)C=C3","InChI":"InChI=1S/C36H36N2O6/c1-37-12-10-23-17-31(40-3)32-19-26(23)27(37)15-22-6-9-29(39)30(16-22)43-25-7-4-21(5-8-25)14-28-34-24(11-13-38(28)2)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,39H,10-15,20H2,1-3H3/t27-,28+/m1/s1","InChIKey":"VQAWRQZAAIQXHM-IZLXSDGUSA-N","Average Mass":592.692,"Monoisotopic Mass":592.25734}
{"CAS":"135-97-7","Substance Name":"1-alpha-H,5-alpha-H-Tropan-3-beta-ol","Molecular Formula":"C8H15NO","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](O)C2","InChI":"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-","InChIKey":"CYHOMWAPJJPNMW-RNLVFQAGSA-N","Average Mass":141.214,"Monoisotopic Mass":141.11536}
{"CAS":"51025-85-5","Substance Name":"Arbekacin","IUPAC Name":"(2S)-4-Amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide","Molecular Formula":"C22H44N6O10","SMILES":"NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O","InChI":"InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1","InChIKey":"MKKYBZZTJQGVCD-XTCKQBCOSA-N","Average Mass":552.626,"Monoisotopic Mass":552.31189}
{"CAS":"1400742-46-2","Substance Name":"PTI-1","Molecular Formula":"C21H29N3S","SMILES":"CCCCCN1C=C(C2=NC(CN(CC)CC)=CS2)C2=CC=CC=C12","InChI":"InChI=1S/C21H29N3S/c1-4-7-10-13-24-15-19(18-11-8-9-12-20(18)24)21-22-17(16-25-21)14-23(5-2)6-3/h8-9,11-12,15-16H,4-7,10,13-14H2,1-3H3","InChIKey":"PCNLLVFKBKMRDB-UHFFFAOYSA-N","Average Mass":355.54,"Monoisotopic Mass":355.20822}
{"CAS":"73046-16-9","Substance Name":"1,3-Bis(1,1-dimethylethyl)-1,3-cyclopentadiene","IUPAC Name":"1,3-Di-tert-butylcyclopenta-1,3-diene","Molecular Formula":"C13H22","SMILES":"CC(C)(C)C1=CC(=CC1)C(C)(C)C","InChI":"InChI=1S/C13H22/c1-12(2,3)10-7-8-11(9-10)13(4,5)6/h7,9H,8H2,1-6H3","InChIKey":"YDQHBVMPIFXJPJ-UHFFFAOYSA-N","Average Mass":178.319,"Monoisotopic Mass":178.17215}
{"CAS":"7087-68-5","Substance Name":"2-Propanamine, N-ethyl-N-(1-methylethyl)-","IUPAC Name":"N-Ethyl-N-(propan-2-yl)propan-2-amine","Molecular Formula":"C8H19N","SMILES":"CCN(C(C)C)C(C)C","InChI":"InChI=1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3","InChIKey":"JGFZNNIVVJXRND-UHFFFAOYSA-N","Average Mass":129.247,"Monoisotopic Mass":129.15175}
{"CAS":"86138-19-4","Substance Name":"(αS)-5-Methoxy-α-methyl-1H-indole-3-ethanamine","IUPAC Name":"(2S)-1-(5-Methoxy-1H-indol-3-yl)propan-2-amine","Molecular Formula":"C12H16N2O","SMILES":"COC1=CC=C2NC=C(C[C@H](C)N)C2=C1","InChI":"InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3/t8-/m0/s1","InChIKey":"OGNJZVNNKBZFRM-QMMMGPOBSA-N","Average Mass":204.273,"Monoisotopic Mass":204.12626}
{"CAS":"491-38-3","Substance Name":"4-Chromone","IUPAC Name":"4H-1-Benzopyran-4-one","Molecular Formula":"C9H6O2","SMILES":"O=C1C=COC2=CC=CC=C12","InChI":"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","InChIKey":"OTAFHZMPRISVEM-UHFFFAOYSA-N","Average Mass":146.145,"Monoisotopic Mass":146.03678}
{"CAS":"7246-21-1","Substance Name":"Sodium tyropanoate","IUPAC Name":"Sodium 2-[(3-butanamido-2,4,6-triiodophenyl)methyl]butanoate","Molecular Formula":"C15H17I3NNaO3","SMILES":"[Na+].CCCC(=O)NC1=C(I)C(CC(CC)C([O-])=O)=C(I)C=C1I","InChI":"InChI=1/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1","InChIKey":"KTVKGXZZBQCBGD-UHFFFAOYSA-M","Average Mass":663.008,"Monoisotopic Mass":662.82402}
{"CAS":"2223-93-0","Substance Name":"Cadmium stearate","IUPAC Name":"Cadmium dioctadecanoate","Molecular Formula":"C36H70CdO4","SMILES":"[Cd++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O","InChI":"InChI=1S/2C18H36O2.Cd/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2","InChIKey":"GWOWVOYJLHSRJJ-UHFFFAOYSA-L","Average Mass":679.366,"Monoisotopic Mass":680.43078}
{"CAS":"158985-00-3","Substance Name":"3-[[4-(4-Chlorophenyl)-1-piperazinyl]methyl]-1H-pyrrolo[2,3-b]pyridine","IUPAC Name":"3-{[4-(4-Chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine","Molecular Formula":"C18H19ClN4","SMILES":"ClC1=CC=C(C=C1)N1CCN(CC2=CNC3=C2C=CC=N3)CC1","InChI":"InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)","InChIKey":"OGJGQVFWEPNYSB-UHFFFAOYSA-N","Average Mass":326.83,"Monoisotopic Mass":326.12982}
{"CAS":"126417-59-2","Substance Name":"Violdelphin","IUPAC Name":"5-Hydroxy-7-{[6-O-(4-{[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy}benzoyl)-beta-D-glucopyranosyl]oxy}-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta\n-D-glucopyranoside","Molecular Formula":"C53H59O30","SMILES":"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@H](COC(=O)C6=CC=C(O[C@@H]7O[C@H](COC(=O)C8=CC=C(O)C=C8)[C@@H](O)[C@H](O)[C@H]7O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C53H58O30/c1-18-34(58)39(63)43(67)50(76-18)75-17-33-38(62)42(66)46(70)53(83-33)80-30-14-25-26(55)12-24(13-29(25)79-47(30)21-10-27(56)35(59)28(57)11-21)78-52-45(69)41(65)37(61)32(82-52)16-74-49(72)20-4-8-23(9-5-20)77-51-44(68)40(64)36(60)31(81-51)15-73-48(71)19-2-6-22(54)7-3-19/h2-14,18,31-34,36-46,50-53,58,60-70H,15-17H2,1H3,(H4-,54,55,56,57,59,71)/p+1/t18-,31+,32+,33+,34-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,50+,51+,52+,53+/m0/s1","InChIKey":"YODABPUZPVYDEF-CIBWSIAMSA-O","Average Mass":1176.024,"Monoisotopic Mass":1175.30857}
{"CAS":"14312-20-0","Substance Name":"Sulfur dibromide","Molecular Formula":"Br2S","SMILES":"BrSBr","InChI":"InChI=1S/Br2S/c1-3-2","InChIKey":"XXWVVIRTHDRMEY-UHFFFAOYSA-N","Average Mass":191.87,"Monoisotopic Mass":189.80875}
{"CAS":"121-34-6","Substance Name":"Vanillic acid","IUPAC Name":"4-Hydroxy-3-methoxybenzoic acid","Molecular Formula":"C8H8O4","SMILES":"COC1=CC(=CC=C1O)C(O)=O","InChI":"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","InChIKey":"WKOLLVMJNQIZCI-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"1207456-01-6","Substance Name":"Talazoparib","Molecular Formula":"C19H14F2N6O","SMILES":"CN1N=CN=C1[C@@H]1[C@H](NC2=C3C1=NNC(=O)C3=CC(F)=C2)C1=CC=C(F)C=C1","InChI":"InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1","InChIKey":"HWGQMRYQVZSGDQ-HZPDHXFCSA-N","Average Mass":380.359,"Monoisotopic Mass":380.11971}
{"CAS":"12035-79-9","Substance Name":"Neptunium oxide (NpO2)","Molecular Formula":"NpO2","SMILES":"[O--].[O--].[Np+4]","InChI":"InChI=1S/Np.2O/q+4;2*-2","InChIKey":"QKUTVYUEUPNRBO-UHFFFAOYSA-N","Average Mass":268.998,"Monoisotopic Mass":268.99}
{"CAS":"1218779-75-9","Substance Name":"Apatinib mesylate","IUPAC Name":"Methanesulfonic acid--N-[4-(1-cyanocyclopentyl)phenyl]-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide (1/1)","Molecular Formula":"C25H27N5O4S","SMILES":"CS(O)(=O)=O.O=C(NC1=CC=C(C=C1)C1(CCCC1)C#N)C1=C(NCC2=CC=NC=C2)N=CC=C1","InChI":"InChI=1S/C24H23N5O.CH4O3S/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;1-5(2,3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1H3,(H,2,3,4)","InChIKey":"FYJROXRIVQPKRY-UHFFFAOYSA-N","Average Mass":493.58,"Monoisotopic Mass":493.17838}
{"CAS":"1003-51-6","Substance Name":"3-Amino-1-hydroxy-2-pyrrolidinone","IUPAC Name":"3-Amino-1-hydroxypyrrolidin-2-one","Molecular Formula":"C4H8N2O2","SMILES":"NC1CCN(O)C1=O","InChI":"InChI=1/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2","InChIKey":"HCKUBNLZMKAEIN-UHFFFAOYSA-N","Average Mass":116.12,"Monoisotopic Mass":116.05858}
{"CAS":"133-89-1","Substance Name":"Uridine diphosphate glucose","IUPAC Name":"[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dihydrogen diphosphate (non-preferred name)","Molecular Formula":"C15H24N2O17P2","SMILES":"OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1","InChIKey":"HSCJRCZFDFQWRP-JZMIEXBBSA-N","Average Mass":566.302,"Monoisotopic Mass":566.05502}
{"CAS":"74087-85-7","Substance Name":"Dimethyldioxirane","IUPAC Name":"Dimethyldioxirane","Molecular Formula":"C3H6O2","SMILES":"CC1(C)OO1","InChI":"InChI=1S/C3H6O2/c1-3(2)4-5-3/h1-2H3","InChIKey":"FFHWGQQFANVOHV-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"7783-99-5","Substance Name":"Nitrous acid, silver(1+) salt (1:1)","IUPAC Name":"Silver(1+) nitrite","Molecular Formula":"AgNO2","SMILES":"[Ag+].[O-]N=O","InChI":"InChI=1S/Ag.HNO2/c;2-1-3/h;(H,2,3)/q+1;/p-1","InChIKey":"KKKDGYXNGYJJRX-UHFFFAOYSA-M","Average Mass":153.873,"Monoisotopic Mass":152.89799}
{"CAS":"353-54-8","Substance Name":"Tribromofluoromethane","IUPAC Name":"Tribromo(fluoro)methane","Molecular Formula":"CBr3F","SMILES":"FC(Br)(Br)Br","InChI":"InChI=1S/CBr3F/c2-1(3,4)5","InChIKey":"IHZAEIHJPNTART-UHFFFAOYSA-N","Average Mass":270.721,"Monoisotopic Mass":267.75342}
{"CAS":"12031-66-2","Substance Name":"Lithium tantalum oxide (LiTaO3)","IUPAC Name":"Lithium trioxidotantalum(2+)","Molecular Formula":"LiO3Ta","SMILES":"[Li+].[O-][Ta++]([O-])[O-]","InChI":"InChI=1S/Li.3O.Ta/q+1;3*-1;+2","InChIKey":"OVVPSVLLSKMDRA-UHFFFAOYSA-N","Average Mass":235.88,"Monoisotopic Mass":235.94875}
{"CAS":"2443-46-1","Substance Name":"Bicyclo(4.4.1)undeca-1,3,5,7,9-pentaene","IUPAC Name":"Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene","Molecular Formula":"C11H10","SMILES":"C1C2=CC=CC=C1C=CC=C2","InChI":"InChI=1S/C11H10/c1-2-6-11-8-4-3-7-10(5-1)9-11/h1-8H,9H2","InChIKey":"OORRQYZWSVJKSO-UHFFFAOYSA-N","Average Mass":142.201,"Monoisotopic Mass":142.07825}
{"CAS":"3930-19-6","Substance Name":"5-Amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid","IUPAC Name":"5-Amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid","Molecular Formula":"C25H22N4O8","SMILES":"COC1=C(OC)C(O)=C(C=C1)C1=C(C)C(=NC(=C1N)C1=NC2=C(C=C1)C(=O)C(OC)=C(N)C2=O)C(O)=O","InChI":"InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)","InChIKey":"PVYJZLYGTZKPJE-UHFFFAOYSA-N","Average Mass":506.471,"Monoisotopic Mass":506.14376}
{"CAS":"14647-23-5","Substance Name":"1,2-Bis(diphenylphosphino)ethane nickel(II) chloride","IUPAC Name":"Nickel(2+) chloride--(ethane-1,2-diyl)bis(diphenylphosphane) (1/2/1)","Molecular Formula":"C26H24Cl2NiP2","SMILES":"[Cl-].[Cl-].[Ni++].C(CP(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H24P2.2ClH.Ni/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;;/h1-20H,21-22H2;2*1H;/q;;;+2/p-2","InChIKey":"XXECWTBMGGXMKP-UHFFFAOYSA-L","Average Mass":528.02,"Monoisotopic Mass":526.00837}
{"CAS":"73785-42-9","Substance Name":"5-Methoxy-N,N-dibutyltryptamine","IUPAC Name":"N-Butyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butan-1-amine","Molecular Formula":"C19H30N2O","SMILES":"CCCCN(CCCC)CCC1=CNC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C19H30N2O/c1-4-6-11-21(12-7-5-2)13-10-16-15-20-19-9-8-17(22-3)14-18(16)19/h8-9,14-15,20H,4-7,10-13H2,1-3H3","InChIKey":"WVGCRISHWANOTO-UHFFFAOYSA-N","Average Mass":302.462,"Monoisotopic Mass":302.23581}
{"CAS":"7790-94-5","Substance Name":"Chlorosulfuric acid","IUPAC Name":"Sulfurochloridic acid","Molecular Formula":"ClHO3S","SMILES":"OS(Cl)(=O)=O","InChI":"InChI=1S/ClHO3S/c1-5(2,3)4/h(H,2,3,4)","InChIKey":"XTHPWXDJESJLNJ-UHFFFAOYSA-N","Average Mass":116.52,"Monoisotopic Mass":115.93349}
{"CAS":"8015-61-0","Substance Name":"Aloin"}
{"CAS":"1989698-37-4","Substance Name":"Lugdunin","Molecular Formula":"C40H62N8O6S","SMILES":"CC(C)C[C@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](NC(=O)[C@@H]2CSC(N2)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)C(C)C)C(C)C","InChI":"InChI=1S/C40H62N8O6S/c1-19(2)15-27-35(50)45-31(21(5)6)38(53)47-32(22(7)8)39(54)48-33(23(9)10)40-44-29(18-55-40)36(51)46-30(20(3)4)37(52)43-28(34(49)42-27)16-24-17-41-26-14-12-11-13-25(24)26/h11-14,17,19-23,27-33,40-41,44H,15-16,18H2,1-10H3,(H,42,49)(H,43,52)(H,45,50)(H,46,51)(H,47,53)(H,48,54)/t27-,28+,29+,30-,31+,32-,33+,40?/m1/s1","InChIKey":"QZNGYMKAHFFKCJ-ZBQZSICZSA-N","Average Mass":783.05,"Monoisotopic Mass":782.4513}
{"CAS":"497833-27-9","Substance Name":"Givinostat","IUPAC Name":"{6-[(Diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate","Molecular Formula":"C24H27N3O4","SMILES":"CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2","InChI":"InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)","InChIKey":"YALNUENQHAQXEA-UHFFFAOYSA-N","Average Mass":421.497,"Monoisotopic Mass":421.20016}
{"CAS":"207623-20-9","Substance Name":"Agatolimod"}
{"CAS":"4747-99-3","Substance Name":"Tetrahydropapaveroline","IUPAC Name":"1-[(3,4-Dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol","Molecular Formula":"C16H17NO4","SMILES":"OC1=C(O)C=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1","InChI":"InChI=1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2","InChIKey":"ABXZOXDTHTTZJW-UHFFFAOYSA-N","Average Mass":287.315,"Monoisotopic Mass":287.11576}
{"CAS":"4382-56-3","Substance Name":"Perakine","IUPAC Name":"(6S,8S,9R,10R,11S,11aS,12aR,13R)-9-Formyl-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate","Molecular Formula":"C21H22N2O3","SMILES":"[H][C@]12[C@@H]3C[C@]4([C@@H]1OC(C)=O)C(=NC1=CC=CC=C41)[C@@H]1C[C@H]2[C@@H](C=O)[C@H](C)N31","InChI":"InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18-,20+,21+/m0/s1","InChIKey":"GDXJMOGWONJRHL-AFXVYWMKSA-N","Average Mass":350.418,"Monoisotopic Mass":350.16304}
{"CAS":"129-16-8","Substance Name":"Mercurochrome","IUPAC Name":"Disodium (2',7'-dibromo-3',6'-dioxido-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthen]-4'-yl)(hydroxido)mercurate(2-)","Molecular Formula":"C20H8Br2HgNa2O6","SMILES":"[Na+].[Na+].O[Hg]C1=C([O-])C(Br)=CC2=C1OC1=CC([O-])=C(Br)C=C1C21OC(=O)C2=C1C=CC=C2","InChI":"InChI=1/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;;;/h1-7,23-24H;;;;1H2/q;3*+1;/p-3","InChIKey":"JXQGSRKVFQSVTR-UHFFFAOYSA-K","Average Mass":750.66,"Monoisotopic Mass":749.81895}
{"CAS":"78111-17-8","Substance Name":"Okadaic acid","IUPAC Name":"(2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4'aR,5R,6'S,8'R,8'aS)-8'-Hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl}-7'-methylidenehexahydro-3'H-spiro[oxolane-2\n,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid","Molecular Formula":"C44H68O13","SMILES":"[H][C@@]1(C[C@@](C)(O)C(O)=O)CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\\C=C\\[C@H]1CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@@H](O)[C@]3([H])O2)O1","InChI":"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1","InChIKey":"QNDVLZJODHBUFM-WFXQOWMNSA-N","Average Mass":805.015,"Monoisotopic Mass":804.46599}
{"CAS":"NOCAS_1046940","Substance Name":"Perna canaliculus lipid complex PCSO-524™"}
{"CAS":"123618-00-8","Substance Name":"Fedotozine","IUPAC Name":"(2R)-N,N-Dimethyl-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butan-2-amine","Molecular Formula":"C22H31NO4","SMILES":"CC[C@@](COCC1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3/t22-/m0/s1","InChIKey":"MVKIWCDXKCUDEH-QFIPXVFZSA-N","Average Mass":373.493,"Monoisotopic Mass":373.22531}
{"CAS":"3387-41-5","Substance Name":"Sabinen","IUPAC Name":"(1R,5R)-4-Methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane","Molecular Formula":"C10H16","SMILES":"[H][C@]12C[C@]1(CCC2=C)C(C)C","InChI":"InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1","InChIKey":"NDVASEGYNIMXJL-NXEZZACHSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"67579-24-2","Substance Name":"Bromadoline","IUPAC Name":"4-Bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]benzamide","Molecular Formula":"C15H21BrN2O","SMILES":"CN(C)[C@H]1CCCC[C@@H]1NC(=O)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C15H21BrN2O/c1-18(2)14-6-4-3-5-13(14)17-15(19)11-7-9-12(16)10-8-11/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)/t13-,14-/m0/s1","InChIKey":"UFDJFJYMMIZKLG-KBPBESRZSA-N","Average Mass":325.25,"Monoisotopic Mass":324.08373}
{"CAS":"7783-00-8","Substance Name":"Selenious acid","IUPAC Name":"Selenous acid","Molecular Formula":"H2O3Se","SMILES":"O[Se](O)=O","InChI":"InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)","InChIKey":"MCAHWIHFGHIESP-UHFFFAOYSA-N","Average Mass":128.984,"Monoisotopic Mass":129.91692}
{"CAS":"1404475-07-5","Substance Name":"Ethyl (9Z,12Z)-9,12-octadecadienoate-11,11-d2","IUPAC Name":"Ethyl (9Z,12Z)-(11,11-~2~H_2_)octadeca-9,12-dienoate","Molecular Formula":"C20H34D2O2","SMILES":"[2H]C([2H])(\\C=C/CCCCC)\\C=C/CCCCCCCC(=O)OCC","InChI":"InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-/i10D2","InChIKey":"FMMOOAYVCKXGMF-XMCVDNGOSA-N","Average Mass":310.518,"Monoisotopic Mass":310.28408}
{"CAS":"82362-17-2","Substance Name":"MET-enkephalin","IUPAC Name":"L-Tyrosylglycylglycyl-L-phenylalanyl-L-methionine","Molecular Formula":"C27H35N5O7S","SMILES":"CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1","InChIKey":"YFGBQHOOROIVKG-FKBYEOEOSA-N","Average Mass":573.67,"Monoisotopic Mass":573.22572}
{"CAS":"2277-20-5","Substance Name":"(E)-6-Nonenal","IUPAC Name":"(6E)-Non-6-enal","Molecular Formula":"C9H16O","SMILES":"CC\\C=C\\CCCCC=O","InChI":"InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3+","InChIKey":"RTNPCOBSXBGDMO-ONEGZZNKSA-N","Average Mass":140.226,"Monoisotopic Mass":140.12011}
{"CAS":"10149-14-1","Substance Name":"2-keto-3-Deoxy-D-manno-octonate","IUPAC Name":"3-Deoxy-D-manno-oct-2-ulosonic acid","Molecular Formula":"C8H14O8","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O","InChI":"InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1","InChIKey":"KYQCXUMVJGMDNG-SHUUEZRQSA-N","Average Mass":238.192,"Monoisotopic Mass":238.06887}
{"CAS":"263744-72-5","Substance Name":"2-Ethyl-5-methoxy-N,N-dimethyl-1H-indole-3-ethanamine","Molecular Formula":"C15H22N2O","SMILES":"CCC1=C(CCN(C)C)C2=C(N1)C=CC(OC)=C2","InChI":"InChI=1S/C15H22N2O/c1-5-14-12(8-9-17(2)3)13-10-11(18-4)6-7-15(13)16-14/h6-7,10,16H,5,8-9H2,1-4H3","InChIKey":"ZEYRDXUWJDGTLD-UHFFFAOYSA-N","Average Mass":246.354,"Monoisotopic Mass":246.17321}
{"CAS":"1247-71-8","Substance Name":"Colpormon","IUPAC Name":"17-Oxo-16alpha-estra-1(10),2,4-triene-3,16-diyl diacetate","Molecular Formula":"C22H26O5","SMILES":"CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(OC(C)=O)=CC=C4[C@H]3CC[C@]2(C)C1=O","InChI":"InChI=1S/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(21(22)25)27-13(2)24/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,20-,22+/m1/s1","InChIKey":"QZQSENRWYLQIPC-JPVHLGFFSA-N","Average Mass":370.445,"Monoisotopic Mass":370.17802}
{"CAS":"1843-05-6","Substance Name":"Octabenzone","IUPAC Name":"[2-Hydroxy-4-(octyloxy)phenyl](phenyl)methanone","Molecular Formula":"C21H26O3","SMILES":"CCCCCCCCOC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3","InChIKey":"QUAMTGJKVDWJEQ-UHFFFAOYSA-N","Average Mass":326.436,"Monoisotopic Mass":326.1882}
{"CAS":"9050-30-0","Substance Name":"Heparan sulfate"}
{"CAS":"128326-80-7","Substance Name":"Nicoracetam","IUPAC Name":"1-(6-Methoxypyridine-3-carbonyl)pyrrolidin-2-one","Molecular Formula":"C11H12N2O3","SMILES":"COC1=NC=C(C=C1)C(=O)N1CCCC1=O","InChI":"InChI=1S/C11H12N2O3/c1-16-9-5-4-8(7-12-9)11(15)13-6-2-3-10(13)14/h4-5,7H,2-3,6H2,1H3","InChIKey":"WLMMDVSGDYEVAD-UHFFFAOYSA-N","Average Mass":220.228,"Monoisotopic Mass":220.08479}
{"CAS":"112922-55-1","Substance Name":"Cericlamine","IUPAC Name":"3-(3,4-Dichlorophenyl)-2-(dimethylamino)-2-methylpropan-1-ol","Molecular Formula":"C12H17Cl2NO","SMILES":"CN(C)C(C)(CO)CC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1/C12H17Cl2NO/c1-12(8-16,15(2)3)7-9-4-5-10(13)11(14)6-9/h4-6,16H,7-8H2,1-3H3","InChIKey":"FWYRGHMKHZXXQX-UHFFFAOYSA-N","Average Mass":262.17,"Monoisotopic Mass":261.06872}
{"CAS":"906805-06-9","Substance Name":"Necitumumab"}
{"CAS":"4261-42-1","Substance Name":"2-(3,4-Dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one","IUPAC Name":"(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol","Molecular Formula":"C21H20O11","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O","InChI":"InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1","InChIKey":"ODBRNZZJSYPIDI-VJXVFPJBSA-N","Average Mass":448.38,"Monoisotopic Mass":448.10056}
{"CAS":"19077-84-0","Substance Name":"3,7-Dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one","Molecular Formula":"C16H12O8","SMILES":"COC1=C2C(=O)C(O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C16H12O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,17-20,22H,1H3","InChIKey":"DDVGNSDGGWHPQZ-UHFFFAOYSA-N","Average Mass":332.264,"Monoisotopic Mass":332.05322}
{"CAS":"638-23-3","Substance Name":"S-(Carboxymethyl)-L-cysteine","IUPAC Name":"S-(Carboxymethyl)-L-cysteine","Molecular Formula":"C5H9NO4S","SMILES":"N[C@@H](CSCC(O)=O)C(O)=O","InChI":"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","InChIKey":"GBFLZEXEOZUWRN-VKHMYHEASA-N","Average Mass":179.19,"Monoisotopic Mass":179.02523}
{"CAS":"112573-73-6","Substance Name":"Ecadotril","Molecular Formula":"C21H23NO4S","SMILES":"CC(=O)SC[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1","InChI":"InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1","InChIKey":"ODUOJXZPIYUATO-LJQANCHMSA-N","Average Mass":385.48,"Monoisotopic Mass":385.13478}
{"CAS":"148553-50-8","Substance Name":"Pregabalin","IUPAC Name":"(3S)-3-(Aminomethyl)-5-methylhexanoic acid","Molecular Formula":"C8H17NO2","SMILES":"CC(C)C[C@H](CN)CC(O)=O","InChI":"InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1","InChIKey":"AYXYPKUFHZROOJ-ZETCQYMHSA-N","Average Mass":159.229,"Monoisotopic Mass":159.12593}
{"CAS":"72178-02-0","Substance Name":"Fomesafen","IUPAC Name":"5-[2-Chloro-4-(trifluoromethyl)phenoxy]-N-(methanesulfonyl)-2-nitrobenzamide","Molecular Formula":"C15H10ClF3N2O6S","SMILES":"CS(=O)(=O)NC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O","InChI":"InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)","InChIKey":"BGZZWXTVIYUUEY-UHFFFAOYSA-N","Average Mass":438.76,"Monoisotopic Mass":437.99002}
{"CAS":"73334-07-3","Substance Name":"Iopromide","IUPAC Name":"N~1~,N~3~-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N~1~-methylbenzene-1,3-dicarboxamide","Molecular Formula":"C18H24I3N3O8","SMILES":"COCC(=O)NC1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I","InChI":"InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)","InChIKey":"DGAIEPBNLOQYER-UHFFFAOYSA-N","Average Mass":791.116,"Monoisotopic Mass":790.86975}
{"CAS":"69884-00-0","Substance Name":"Pseudoginsenoside F11","Molecular Formula":"C42H72O14","SMILES":"[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](C[C@@]21C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@]1(C)CC[C@@H](O1)C(C)(C)O","InChI":"InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1","InChIKey":"JBGYSAVRIDZNKA-NKECSCAMSA-N","Average Mass":801.024,"Monoisotopic Mass":800.49221}
{"CAS":"12135-01-2","Substance Name":"Lithium imide (Li2(NH))","IUPAC Name":"Lithium azanidyllithium","Molecular Formula":"HLi2N","SMILES":"[Li]N[Li]","InChI":"InChI=1S/2Li.HN/h;;1H","InChIKey":"PVNUIFKYVFWDMS-UHFFFAOYSA-N","Average Mass":28.9,"Monoisotopic Mass":29.04291}
{"CAS":"147116-67-4","Substance Name":"Maropitant","IUPAC Name":"(2S,3S)-N-[(5-tert-Butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine","Molecular Formula":"C32H40N2O","SMILES":"COC1=CC=C(C=C1CN[C@H]1C2CCN(CC2)[C@H]1C(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C","InChI":"InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1","InChIKey":"OMPCVMLFFSQFIX-CONSDPRKSA-N","Average Mass":468.685,"Monoisotopic Mass":468.31406}
{"CAS":"2898-76-2","Substance Name":"Benzamil","IUPAC Name":"3,5-Diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide","Molecular Formula":"C13H14ClN7O","SMILES":"N\\C(NC(=O)C1=C(N)N=C(N)C(Cl)=N1)=N/CC1=CC=CC=C1","InChI":"InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)","InChIKey":"KXDROGADUISDGY-UHFFFAOYSA-N","Average Mass":319.75,"Monoisotopic Mass":319.09484}
{"CAS":"6485-40-1","Substance Name":"R-(-)-Carvone","IUPAC Name":"(5R)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one","Molecular Formula":"C10H14O","SMILES":"CC(=C)[C@@H]1CC=C(C)C(=O)C1","InChI":"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1","InChIKey":"ULDHMXUKGWMISQ-SECBINFHSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"479-73-2","Substance Name":"C.I. Basic Red 9","IUPAC Name":"4,4'-[(4-Iminocyclohexa-2,5-dien-1-ylidene)methylene]dianiline","Molecular Formula":"C19H17N3","SMILES":"NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1","InChI":"InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2","InChIKey":"AFAIELJLZYUNPW-UHFFFAOYSA-N","Average Mass":287.366,"Monoisotopic Mass":287.14225}
{"CAS":"1180-60-5","Substance Name":"Cyclotriveratrylene","IUPAC Name":"2,3,7,8,12,13-Hexamethoxy-10,15-dihydro-5H-tribenzo[a,d,g][9]annulene","Molecular Formula":"C27H30O6","SMILES":"COC1=C(OC)C=C2CC3=CC(OC)=C(OC)C=C3CC3=CC(OC)=C(OC)C=C3CC2=C1","InChI":"InChI=1S/C27H30O6/c1-28-22-10-16-7-18-12-24(30-3)26(32-5)14-20(18)9-21-15-27(33-6)25(31-4)13-19(21)8-17(16)11-23(22)29-2/h10-15H,7-9H2,1-6H3","InChIKey":"YECHEDVCXXVLIY-UHFFFAOYSA-N","Average Mass":450.531,"Monoisotopic Mass":450.20424}
{"CAS":"585-95-5","Substance Name":"1-S-[3-Hydroxy-N-(sulfooxy)pent-4-enimidoyl]-1-thiohexopyranose","IUPAC Name":"1-S-[(3R)-3-Hydroxy-N-(sulfooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose","Molecular Formula":"C11H19NO10S2","SMILES":"[H][C@@](O)(CC(S[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=NOS(O)(=O)=O)C=C","InChI":"InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1","InChIKey":"MYHSVHWQEVDFQT-ILPXZUKPSA-N","Average Mass":389.39,"Monoisotopic Mass":389.04504}
{"CAS":"4180-23-8","Substance Name":"(E)-Anethole","IUPAC Name":"1-Methoxy-4-[(1E)-prop-1-en-1-yl]benzene","Molecular Formula":"C10H12O","SMILES":"COC1=CC=C(\\C=C\\C)C=C1","InChI":"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","InChIKey":"RUVINXPYWBROJD-ONEGZZNKSA-N","Average Mass":148.205,"Monoisotopic Mass":148.08882}
{"CAS":"82-58-6","Substance Name":"Lysergic acid","IUPAC Name":"6-Methyl-9,10-didehydroergoline-8beta-carboxylic acid","Molecular Formula":"C16H16N2O2","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(O)=O","InChI":"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1","InChIKey":"ZAGRKAFMISFKIO-QMTHXVAHSA-N","Average Mass":268.316,"Monoisotopic Mass":268.12118}
{"CAS":"321-38-0","Substance Name":"1-Fluoronaphthalene","IUPAC Name":"1-Fluoronaphthalene","Molecular Formula":"C10H7F","SMILES":"FC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H","InChIKey":"CWLKTJOTWITYSI-UHFFFAOYSA-N","Average Mass":146.164,"Monoisotopic Mass":146.05318}
{"CAS":"159277-08-4","Substance Name":"2-[2,5-Dimethoxy-4-(trifluoromethyl)phenyl]ethan-1-amine","IUPAC Name":"2-[2,5-Dimethoxy-4-(trifluoromethyl)phenyl]ethan-1-amine","Molecular Formula":"C11H14F3NO2","SMILES":"COC1=CC(=C(OC)C=C1CCN)C(F)(F)F","InChI":"InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3","InChIKey":"LYXGNMLWYONZID-UHFFFAOYSA-N","Average Mass":249.233,"Monoisotopic Mass":249.09766}
{"CAS":"552-72-7","Substance Name":"Lobelanidine","IUPAC Name":"(1R)-2-{(2R,6S)-6-[(2S)-2-Hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethan-1-ol","Molecular Formula":"C22H29NO2","SMILES":"CN1[C@@H](C[C@@H](O)C2=CC=CC=C2)CCC[C@H]1C[C@H](O)C1=CC=CC=C1","InChI":"InChI=1/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+","InChIKey":"OWGJQNXIWMMDTH-COPRSSIGNA-N","Average Mass":339.479,"Monoisotopic Mass":339.21983}
{"CAS":"2009-24-7","Substance Name":"Xanthotoxol","IUPAC Name":"9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one","Molecular Formula":"C11H6O4","SMILES":"OC1=C2OC(=O)C=CC2=CC2=C1OC=C2","InChI":"InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H","InChIKey":"JWVYQQGERKEAHW-UHFFFAOYSA-N","Average Mass":202.165,"Monoisotopic Mass":202.02661}
{"CAS":"1582205-90-0","Substance Name":"Erenumab"}
{"CAS":"1345973-53-6","Substance Name":"APINACA","IUPAC Name":"N-(Adamantan-1-yl)-1-pentyl-1H-indazole-3-carboxamide","Molecular Formula":"C23H31N3O","SMILES":"CCCCCN1N=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C2=CC=CC=C12","InChI":"InChI=1S/C23H31N3O/c1-2-3-6-9-26-20-8-5-4-7-19(20)21(25-26)22(27)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3,(H,24,27)","InChIKey":"UCTCCIPCJZKWEZ-UHFFFAOYSA-N","Average Mass":365.521,"Monoisotopic Mass":365.24671}
{"CAS":"130308-48-4","Substance Name":"Icatibant","IUPAC Name":"(2S)-2-{[(2S,3aS,7aS)-1-{(3R)-2-[(2S)-2-{[(2S)-2-(2-{[(2S,4R)-1-{(2S)-1-[(2S)-2-{[(2R)-2-Amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl}-4-hydroxypyrrolidine\n-2-carbonyl]amino}acetamido)-3-(thiophen-2-yl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl}octahydro-1H-indole-2-carbonyl]amino}-5-carbamimidamidopentanoic acid (non-\npreferred name)","Molecular Formula":"C59H89N19O13S","SMILES":"[H][C@]12C[C@H](N(C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O","InChI":"InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1","InChIKey":"QURWXBZNHXJZBE-SKXRKSCCSA-N","Average Mass":1304.54,"Monoisotopic Mass":1303.6608}
{"CAS":"1173103-84-8","Substance Name":"AVN-211","Molecular Formula":"C15H15N3O2S2","SMILES":"CSC1=NN2C(N=C(C)C=C2C)=C1S(=O)(=O)C1=CC=CC=C1","InChI":"InChI=1S/C15H15N3O2S2/c1-10-9-11(2)18-14(16-10)13(15(17-18)21-3)22(19,20)12-7-5-4-6-8-12/h4-9H,1-3H3","InChIKey":"KSAUCBGUWGWPDL-UHFFFAOYSA-N","Average Mass":333.42,"Monoisotopic Mass":333.06057}
{"CAS":"1350768-28-3","Substance Name":"3-Fluorophenmetrazine","Molecular Formula":"C11H14FNO","SMILES":"CC1NCCOC1C1=CC(F)=CC=C1","InChI":"InChI=1/C11H14FNO/c1-8-11(14-6-5-13-8)9-3-2-4-10(12)7-9/h2-4,7-8,11,13H,5-6H2,1H3","InChIKey":"VHYVKJAQSJCYCK-UHFFFAOYNA-N","Average Mass":195.237,"Monoisotopic Mass":195.10594}
{"CAS":"2121-12-2","Substance Name":"Ungeremine","IUPAC Name":"2-Hydroxy-4,5-dihydro-10H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-6-ium","Molecular Formula":"C16H12NO3","SMILES":"OC1=CC2=C3C(=C1)C1=CC4=C(OCO4)C=C1C=[N+]3CC2","InChI":"InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1","InChIKey":"DFQOXFIPAAMFAU-UHFFFAOYSA-O","Average Mass":266.275,"Monoisotopic Mass":266.08117}
{"CAS":"22033-87-0","Substance Name":"Cholest-4-en-3-one oxime","Molecular Formula":"C27H45NO","SMILES":"[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=C\\C(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=N/O","InChI":"InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21-/t19-,22+,23-,24+,25+,26+,27-/m1/s1","InChIKey":"QNTASHOAVRSLMD-FCARAQADSA-N","Average Mass":399.663,"Monoisotopic Mass":399.35012}
{"CAS":"475-26-3","Substance Name":"p,p'-Difluorodiphenyltrichloroethane","IUPAC Name":"1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-fluorobenzene)","Molecular Formula":"C14H9Cl3F2","SMILES":"FC1=CC=C(C=C1)C(C1=CC=C(F)C=C1)C(Cl)(Cl)Cl","InChI":"InChI=1S/C14H9Cl3F2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13H","InChIKey":"CLSXNIPAOWPLFR-UHFFFAOYSA-N","Average Mass":321.57,"Monoisotopic Mass":319.97379}
{"CAS":"83688-84-0","Substance Name":"Tertatolol","IUPAC Name":"1-(tert-Butylamino)-3-[(3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy]propan-2-ol","Molecular Formula":"C16H25NO2S","SMILES":"CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2","InChI":"InChI=1/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3","InChIKey":"HTWFXPCUFWKXOP-UHFFFAOYSA-N","Average Mass":295.44,"Monoisotopic Mass":295.1606}
{"CAS":"438-07-3","Substance Name":"16alpha-Hydroxyprogesterone","IUPAC Name":"16alpha-Hydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O3","SMILES":"[H][C@@]12C[C@@H](O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1","InChIKey":"LOVNYFVWYTXDRE-RMWFXKKMSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"1732-37-2","Substance Name":"4,11-Dihydroxy-8a-methoxy-6,9-dimethyl-3,7,12,15-tetraoxo-8,8a,15,15a-tetrahydro-1H,3H,7H,12H-8,15b-methanopyrano[3'',4'',5'':4',5']naphtho[1',2':6,7]cyclohepta[1,2,3-de][2]benzopyran-16-yl acetate","IUPAC Name":"4,11-Dihydroxy-8a-methoxy-6,9-dimethyl-3,7,12,15-tetraoxo-8,8a,15,15a-tetrahydro-1H,3H,7H,12H-8,15b-methanopyrano[3'',4'',5'':4',5']naphtho[1',2':6,7]cyclohepta[1,2,3-de][2]benzopyran-16-yl acetate","Molecular Formula":"C29H22O11","SMILES":"COC12C3C(OC(C)=O)C4(COC(=O)C5=C(O)C=C(C)C(C3=O)=C45)C1C(=O)C1=COC(=O)C3=C(O)C=C(C)C2=C13","InChI":"InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3","InChIKey":"WBQDAYWQELBEPU-UHFFFAOYSA-N","Average Mass":546.484,"Monoisotopic Mass":546.11621}
{"CAS":"1314-18-7","Substance Name":"Strontium peroxide","IUPAC Name":"[Hydrogen peroxido(2-)-kappa~2~O,O']strontium","Molecular Formula":"O2Sr","SMILES":"O1O[Sr]1","InChI":"InChI=1S/O2.Sr/c1-2;/q-2;+2","InChIKey":"UHCGLDSRFKGERO-UHFFFAOYSA-N","Average Mass":119.62,"Monoisotopic Mass":119.89544}
{"CAS":"80442-78-0","Substance Name":"Hippuristanol","IUPAC Name":"(22R,24S)-24-Methyl-5alpha-22,25-epoxyfurostan-3alpha,11,20-triol","Molecular Formula":"C28H46O5","SMILES":"C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C","InChI":"InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1","InChIKey":"HPHXKNOXVBFETI-SHCCRYCOSA-N","Average Mass":462.671,"Monoisotopic Mass":462.33452}
{"CAS":"396091-73-9","Substance Name":"Pasireotide","Molecular Formula":"C58H66N10O9","SMILES":"[H][C@@]12C[C@H](CN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(OCC3=CC=CC=C3)C=C1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC1=CNC3=C1C=CC=C3)NC(=O)[C@@]([H])(NC2=O)C1=CC=CC=C1)OC(=O)NCCN","InChI":"InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46-,47+,48-,49+,50+,51+/m1/s1","InChIKey":"VMZMNAABQBOLAK-NXVDMUQISA-N","Average Mass":1047.227,"Monoisotopic Mass":1046.50142}
{"CAS":"112-80-1","Substance Name":"Oleic acid","IUPAC Name":"(9Z)-Octadec-9-enoic acid","Molecular Formula":"C18H34O2","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-","InChIKey":"ZQPPMHVWECSIRJ-KTKRTIGZSA-N","Average Mass":282.468,"Monoisotopic Mass":282.25588}
{"CAS":"525-82-6","Substance Name":"Flavone","IUPAC Name":"2-Phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O2","SMILES":"O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H","InChIKey":"VHBFFQKBGNRLFZ-UHFFFAOYSA-N","Average Mass":222.243,"Monoisotopic Mass":222.06808}
{"CAS":"1135424-15-5","Substance Name":"3-[2-(Diethylamino)ethyl]-1H-indol-4-yl acetate","IUPAC Name":"3-[2-(Diethylamino)ethyl]-1H-indol-4-yl acetate","Molecular Formula":"C16H22N2O2","SMILES":"CCN(CC)CCC1=CNC2=C1C(OC(C)=O)=CC=C2","InChI":"InChI=1S/C16H22N2O2/c1-4-18(5-2)10-9-13-11-17-14-7-6-8-15(16(13)14)20-12(3)19/h6-8,11,17H,4-5,9-10H2,1-3H3","InChIKey":"WYEVVQJLTXBMPM-UHFFFAOYSA-N","Average Mass":274.364,"Monoisotopic Mass":274.16813}
{"CAS":"2783-94-0","Substance Name":"FD&C Yellow 6","IUPAC Name":"Disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate","Molecular Formula":"C16H10N2Na2O7S2","SMILES":"[Na+].[Na+].OC1=C(N=NC2=CC=C(C=C2)S([O-])(=O)=O)C2=C(C=C1)C=C(C=C2)S([O-])(=O)=O","InChI":"InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2","InChIKey":"OIQPTROHQCGFEF-UHFFFAOYSA-L","Average Mass":452.36,"Monoisotopic Mass":451.97248}
{"CAS":"21651-19-4","Substance Name":"Stannous oxide","Molecular Formula":"OSn","SMILES":"[O--].[Sn++]","InChI":"InChI=1S/O.Sn/q-2;+2","InChIKey":"CJGYQECZUAUFSN-UHFFFAOYSA-N","Average Mass":134.709,"Monoisotopic Mass":135.89712}
{"CAS":"5083-62-5","Substance Name":"Norhydrocodone","IUPAC Name":"3-Methoxy-5beta-4,5-epoxymorphinan-6-one","Molecular Formula":"C17H19NO3","SMILES":"COC1=C2O[C@@H]3C(=O)CC[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5","InChI":"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2,5,10-11,16,18H,3-4,6-8H2,1H3/t10-,11+,16+,17-/m0/s1","InChIKey":"JGORUXKMRLIJSV-LJYYHZRSSA-N","Average Mass":285.343,"Monoisotopic Mass":285.13649}
{"CAS":"465-69-0","Substance Name":"9 alpha-Fluoro-11-keto-17 alpha-methyltestosterone","IUPAC Name":"9-Fluoro-17beta-hydroxy-17alpha-methylandrost-4-ene-3,11-dione","Molecular Formula":"C20H27FO3","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC(=O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C20H27FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1","InChIKey":"YUMWOIMGKYOLOA-MWTXUKJESA-N","Average Mass":334.431,"Monoisotopic Mass":334.19442}
{"CAS":"12202-82-3","Substance Name":"Titanium silicon carbide (Ti3SiC2)"}
{"CAS":"2557-81-5","Substance Name":"Pentafluorosulfanylbenzene","IUPAC Name":"(Pentafluoro-lambda~6~-sulfanyl)benzene","Molecular Formula":"C6H5F5S","SMILES":"FS(F)(F)(F)(F)C1=CC=CC=C1","InChI":"InChI=1S/C6H5F5S/c7-12(8,9,10,11)6-4-2-1-3-5-6/h1-5H","InChIKey":"DMNYFEWFSFTYEL-UHFFFAOYSA-N","Average Mass":204.16,"Monoisotopic Mass":204.00321}
{"CAS":"279214-81-2","Substance Name":"POCOP","IUPAC Name":"1,3-Phenylene bis[diphenyl(phosphinite)]","Molecular Formula":"C30H24O2P2","SMILES":"O(P(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(OP(C2=CC=CC=C2)C2=CC=CC=C2)=CC=C1","InChI":"InChI=1S/C30H24O2P2/c1-5-16-27(17-6-1)33(28-18-7-2-8-19-28)31-25-14-13-15-26(24-25)32-34(29-20-9-3-10-21-29)30-22-11-4-12-23-30/h1-24H","InChIKey":"PFCIJALLGNUKRS-UHFFFAOYSA-N","Average Mass":478.468,"Monoisotopic Mass":478.12515}
{"CAS":"57-97-6","Substance Name":"7,12-Dimethylbenz(a)anthracene","IUPAC Name":"7,12-Dimethyltetraphene","Molecular Formula":"C20H16","SMILES":"CC1=C2C=CC=CC2=C(C)C2=C3C=CC=CC3=CC=C12","InChI":"InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3","InChIKey":"ARSRBNBHOADGJU-UHFFFAOYSA-N","Average Mass":256.348,"Monoisotopic Mass":256.1252}
{"CAS":"579475-18-6","Substance Name":"Orvepitant","IUPAC Name":"(2R,4S)-N-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methyl-4-[(8aS)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]piperidine-1-carboxamide","Molecular Formula":"C31H35F7N4O2","SMILES":"[H][C@@]12CCC(=O)N1CCN(C2)[C@@]1([H])CCN(C(=O)N(C)[C@H](C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)[C@]([H])(C1)C1=C(C)C=C(F)C=C1","InChI":"InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1","InChIKey":"XWNBGDJPEXZSQM-VZOBGQTKSA-N","Average Mass":628.636,"Monoisotopic Mass":628.26482}
{"CAS":"10543-57-4","Substance Name":"Tetraacetylethylenediamine","IUPAC Name":"N,N'-(Ethane-1,2-diyl)bis(N-acetylacetamide)","Molecular Formula":"C10H16N2O4","SMILES":"CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O","InChI":"InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3","InChIKey":"BGRWYDHXPHLNKA-UHFFFAOYSA-N","Average Mass":228.248,"Monoisotopic Mass":228.11101}
{"CAS":"105-53-3","Substance Name":"Diethyl propanedioate","IUPAC Name":"Diethyl propanedioate","Molecular Formula":"C7H12O4","SMILES":"CCOC(=O)CC(=O)OCC","InChI":"InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3","InChIKey":"IYXGSMUGOJNHAZ-UHFFFAOYSA-N","Average Mass":160.169,"Monoisotopic Mass":160.07356}
{"CAS":"12078-17-0","Substance Name":"Cyclobutadieneiron tricarbonyl","Molecular Formula":"C7H6FeO4","SMILES":"O.[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC=C1","InChI":"InChI=1S/C4H4.3CO.Fe.H2O/c1-2-4-3-1;3*1-2;;/h1-4H;;;;;1H2","InChIKey":"LPFAZIFEIXOVQM-UHFFFAOYSA-N","Average Mass":209.966,"Monoisotopic Mass":209.96155}
{"CAS":"7783-47-3","Substance Name":"Tin fluoride (SnF2)","Molecular Formula":"F2Sn","SMILES":"[F-].[F-].[Sn++]","InChI":"InChI=1S/2FH.Sn/h2*1H;/q;;+2/p-2","InChIKey":"ANOBYBYXJXCGBS-UHFFFAOYSA-L","Average Mass":156.707,"Monoisotopic Mass":157.89901}
{"CAS":"7690-51-9","Substance Name":"Pelargonidin","IUPAC Name":"3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium","Molecular Formula":"C15H11O5","SMILES":"OC1=CC=C(C=C1)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1","InChI":"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1","InChIKey":"XVFMGWDSJLBXDZ-UHFFFAOYSA-O","Average Mass":271.247,"Monoisotopic Mass":271.0601}
{"CAS":"507-20-0","Substance Name":"t-Butylchloride","IUPAC Name":"2-Chloro-2-methylpropane","Molecular Formula":"C4H9Cl","SMILES":"CC(C)(C)Cl","InChI":"InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3","InChIKey":"NBRKLOOSMBRFMH-UHFFFAOYSA-N","Average Mass":92.57,"Monoisotopic Mass":92.03928}
{"CAS":"3283-12-3","Substance Name":"Dimethylphosphinic acid","IUPAC Name":"Dimethylphosphinic acid","Molecular Formula":"C2H7O2P","SMILES":"CP(C)(O)=O","InChI":"InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)","InChIKey":"GOJNABIZVJCYFL-UHFFFAOYSA-N","Average Mass":94.05,"Monoisotopic Mass":94.01837}
{"CAS":"145-14-2","Substance Name":"(20S)-20-Hydroxypregn-4-en-3-one","IUPAC Name":"(17S,20S)-20-Hydroxypregn-4-en-3-one","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O","InChI":"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"RWBRUCCWZPSBFC-RXRZZTMXSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"1207745-58-1","Substance Name":"MK-4409","Molecular Formula":"C22H17ClFN3O2S","SMILES":"CC(C)(O)C1=NC=C(C=C1)C1=C(OC(=N1)C1=CC=C(F)C=C1)SC1=CC=C(Cl)C=N1","InChI":"InChI=1S/C22H17ClFN3O2S/c1-22(2,28)17-9-5-14(11-25-17)19-21(30-18-10-6-15(23)12-26-18)29-20(27-19)13-3-7-16(24)8-4-13/h3-12,28H,1-2H3","InChIKey":"DBZMCSVIITXLCC-UHFFFAOYSA-N","Average Mass":441.91,"Monoisotopic Mass":441.0714}
{"CAS":"140456-78-6","Substance Name":"Ammonium dinitramide","Molecular Formula":"H4N4O4","SMILES":"[NH4+].[O-][N+](=O)[N-][N+]([O-])=O","InChI":"InChI=1S/N3O4.H3N/c4-2(5)1-3(6)7;/h;1H3/q-1;/p+1","InChIKey":"BRUFJXUJQKYQHA-UHFFFAOYSA-O","Average Mass":124.056,"Monoisotopic Mass":124.02326}
{"CAS":"194605-01-1","Substance Name":"5-Methoxy-6-[(1E)-1-propen-1-yl]-1,3-benzodioxole","Molecular Formula":"C11H12O3","SMILES":"COC1=C(\\C=C\\C)C=C2OCOC2=C1","InChI":"InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3/b4-3+","InChIKey":"OTRFVHWXENKCEG-ONEGZZNKSA-N","Average Mass":192.214,"Monoisotopic Mass":192.07864}
{"CAS":"66656-29-9","Substance Name":"Pentaiodo-lambda~5~-phosphane","IUPAC Name":"Pentaiodo-lambda~5~-phosphane","Molecular Formula":"I5P","SMILES":"IP(I)(I)(I)I","InChI":"InChI=1S/I5P/c1-6(2,3,4)5","InChIKey":"NCCBCEHAGCSKEA-UHFFFAOYSA-N","Average Mass":665.49611,"Monoisotopic Mass":665.49611}
{"CAS":"32447-90-8","Substance Name":"Tilidine","IUPAC Name":"Ethyl (1S,6R)-6-(dimethylamino)-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate","Molecular Formula":"C17H23NO2","SMILES":"CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1","InChIKey":"WDEFBBTXULIOBB-WBVHZDCISA-N","Average Mass":273.376,"Monoisotopic Mass":273.17288}
{"CAS":"25551-13-7","Substance Name":"Trimethylbenzene"}
{"CAS":"102-25-0","Substance Name":"1,3,5-Triethylbenzene","IUPAC Name":"1,3,5-Triethylbenzene","Molecular Formula":"C12H18","SMILES":"CCC1=CC(CC)=CC(CC)=C1","InChI":"InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3","InChIKey":"WJYMPXJVHNDZHD-UHFFFAOYSA-N","Average Mass":162.276,"Monoisotopic Mass":162.14085}
{"CAS":"478-91-1","Substance Name":"Ergoline, 9,10-didehydro-6-methyl-8-methylene-","IUPAC Name":"6-Methyl-8-methylidene-9,10-didehydroergoline","Molecular Formula":"C16H16N2","SMILES":"CN1CC(=C)C=C2[C@H]1CC1=CNC3=CC=CC2=C13","InChI":"InChI=1S/C16H16N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,15,17H,1,7,9H2,2H3/t15-/m1/s1","InChIKey":"MVCNPXUMKZNDRO-OAHLLOKOSA-N","Average Mass":236.318,"Monoisotopic Mass":236.13135}
{"CAS":"100-61-8","Substance Name":"N-Methylaniline","IUPAC Name":"N-Methylaniline","Molecular Formula":"C7H9N","SMILES":"CNC1=CC=CC=C1","InChI":"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","InChIKey":"AFBPFSWMIHJQDM-UHFFFAOYSA-N","Average Mass":107.156,"Monoisotopic Mass":107.0735}
{"CAS":"11000-17-2","Substance Name":"Vasopressin"}
{"CAS":"13760-79-7","Substance Name":"Thulium fluoride (TmF3)","IUPAC Name":"Thulium trifluoride","Molecular Formula":"F3Tm","SMILES":"F[Tm](F)F","InChI":"InChI=1S/3FH.Tm/h3*1H;/q;;;+3/p-3","InChIKey":"AATUHDXSJTXIHB-UHFFFAOYSA-K","Average Mass":225.92943,"Monoisotopic Mass":225.92943}
{"CAS":"12138-09-9","Substance Name":"Tungsten sulfide (WS2)","IUPAC Name":"Bis(sulfido)tungsten","Molecular Formula":"S2W","SMILES":"S=[W]=S","InChI":"InChI=1S/2S.W","InChIKey":"ITRNXVSDJBHYNJ-UHFFFAOYSA-N","Average Mass":247.96,"Monoisotopic Mass":247.89507}
{"CAS":"174232-42-9","Substance Name":"Andrastin A","IUPAC Name":"Methyl 3beta-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxo-5beta,8alpha,9beta,10alpha,13alpha-androst-11-ene-14-carboxylate","Molecular Formula":"C28H38O7","SMILES":"[H]C1(C)C(=O)[C@]2(C)C(C)=C[C@]3([H])[C@](C)(CC[C@]4([H])C(C)(C)[C@]([H])(CC[C@@]34C=O)OC(C)=O)[C@]2(C(=O)OC)C1=O","InChI":"InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3/t16?,18-,19-,20+,25+,26+,27+,28-/m1/s1","InChIKey":"GRBXNADBNJGZRK-GJEDHNSHSA-N","Average Mass":486.605,"Monoisotopic Mass":486.26175}
{"CAS":"91995-23-2","Substance Name":"Asphaltenes (petroleum)"}
{"CAS":"1800101-60-3","Substance Name":"5-Fluoro-AB-PINACA","IUPAC Name":"N-[(2S)-1-Amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-1H-indazole-3-carboxamide","Molecular Formula":"C18H25FN4O2","SMILES":"CC(C)[C@H](NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(N)=O","InChI":"InChI=1S/C18H25FN4O2/c1-12(2)15(17(20)24)21-18(25)16-13-8-4-5-9-14(13)23(22-16)11-7-3-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H2,20,24)(H,21,25)/t15-/m0/s1","InChIKey":"WCBYXIBEPFZUBG-HNNXBMFYSA-N","Average Mass":348.422,"Monoisotopic Mass":348.19615}
{"CAS":"17336-52-6","Substance Name":"Plutonium hydride","Molecular Formula":"H2Pu","SMILES":"[H-].[H-].[Pu]","InChI":"InChI=1S/Pu.2H/q;2*-1","InChIKey":"VYPIKCJXWMMJLV-UHFFFAOYSA-N","Average Mass":246.017,"Monoisotopic Mass":246.017}
{"CAS":"557-17-5","Substance Name":"Methyl propyl ether","IUPAC Name":"1-Methoxypropane","Molecular Formula":"C4H10O","SMILES":"CCCOC","InChI":"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3","InChIKey":"VNKYTQGIUYNRMY-UHFFFAOYSA-N","Average Mass":74.123,"Monoisotopic Mass":74.07317}
{"CAS":"29128-51-6","Substance Name":"2-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl 3-(3-methoxy-2-methyl-3-oxo-1-propen-1-yl)-2,2-dimethylcyclopropanecarboxylate","IUPAC Name":"2-Methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl 3-(3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C22H28O5","SMILES":"COC(=O)C(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C","InChI":"InChI=1/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3","InChIKey":"VJFUPGQZSXIULQ-UHFFFAOYSA-N","Average Mass":372.461,"Monoisotopic Mass":372.19367}
{"CAS":"27154-44-5","Substance Name":"Hexachlorocyclohexane"}
{"CAS":"53449-58-4","Substance Name":"trans-3,3,5-Trimethylcyclohexyl nicotinate","Molecular Formula":"C15H21NO2","SMILES":"C[C@@H]1C[C@H](CC(C)(C)C1)OC(=O)C1=CC=CN=C1","InChI":"InChI=1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1","InChIKey":"GQSGZTBDVNUIQS-DGCLKSJQSA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"82159-09-9","Substance Name":"Epalrestat","IUPAC Name":"{(5Z)-5-[(2E)-2-Methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}acetic acid","Molecular Formula":"C15H13NO3S2","SMILES":"C\\C(\\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/C1=CC=CC=C1","InChI":"InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-","InChIKey":"CHNUOJQWGUIOLD-NFZZJPOKSA-N","Average Mass":319.39,"Monoisotopic Mass":319.03369}
{"CAS":"109-92-2","Substance Name":"[(Ethenyl)oxy]ethane","IUPAC Name":"Ethoxyethene","Molecular Formula":"C4H8O","SMILES":"CCOC=C","InChI":"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3","InChIKey":"FJKIXWOMBXYWOQ-UHFFFAOYSA-N","Average Mass":72.107,"Monoisotopic Mass":72.05751}
{"CAS":"69739-16-8","Substance Name":"Cefodizime","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic aci\nd","Molecular Formula":"C20H20N6O7S4","SMILES":"CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1","InChI":"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1","InChIKey":"XDZKBRJLTGRPSS-BGZQYGJUSA-N","Average Mass":584.66,"Monoisotopic Mass":584.02763}
{"CAS":"7790-86-5","Substance Name":"Cerium trichloride","IUPAC Name":"Cerium(3+) trichloride","Molecular Formula":"CeCl3","SMILES":"[Cl-].[Cl-].[Cl-].[Ce+3]","InChI":"InChI=1S/Ce.3ClH/h;3*1H/q+3;;;/p-3","InChIKey":"VYLVYHXQOHJDJL-UHFFFAOYSA-K","Average Mass":246.47,"Monoisotopic Mass":244.812}
{"CAS":"107767-55-5","Substance Name":"Albifylline","IUPAC Name":"1-(5-Hydroxy-5-methylhexyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C13H20N4O3","SMILES":"CN1C2=C(NC=N2)C(=O)N(CCCCC(C)(C)O)C1=O","InChI":"InChI=1S/C13H20N4O3/c1-13(2,20)6-4-5-7-17-11(18)9-10(15-8-14-9)16(3)12(17)19/h8,20H,4-7H2,1-3H3,(H,14,15)","InChIKey":"NWXULHNEYYFVMF-UHFFFAOYSA-N","Average Mass":280.328,"Monoisotopic Mass":280.15354}
{"CAS":"1290609-47-0","Substance Name":"Argan oil"}
{"CAS":"291-78-1","Substance Name":"1H-1,2-Diazepine","IUPAC Name":"1H-1,2-Diazepine","Molecular Formula":"C5H6N2","SMILES":"N1C=CC=CC=N1","InChI":"InChI=1S/C5H6N2/c1-2-4-6-7-5-3-1/h1-6H","InChIKey":"LRANPJDWHYRCER-UHFFFAOYSA-N","Average Mass":94.117,"Monoisotopic Mass":94.0531}
{"CAS":"21150-23-2","Substance Name":"gamma-Amanitin","IUPAC Name":"2-[(2R,6R,9R,18S,23aS,29S)-29-[(2S)-Butan-2-yl]-2,14-dihydroxy-21-[(2R,3R)-3-hydroxybutan-2-yl]-5,8,11,20,23,24,27,30,33-nonaoxo-2,3,5,6,7,8,9,10,11,12,17,18,19,20,21,22,23,23a-octadecahydro-1H-9,18-(\nepiminoethanoiminoethanoiminoethanoiminomethano)-11lambda~4~-pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indol-6-yl]acetamide","Molecular Formula":"C39H54N10O13S","SMILES":"[H][C@]1(NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=CC(O)=CC=C34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC([C@@H](C)[C@@H](C)O)C(=O)N2)[C@@H](C)CC","InChI":"InChI=1S/C39H54N10O13S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-63(62)38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t16-,17-,18+,20+,24-,25+,26-,27-,31-,32?,63?/m0/s1","InChIKey":"WVHGJJRMKGDTEC-DYTWYUBMSA-N","Average Mass":902.98,"Monoisotopic Mass":902.35925}
{"CAS":"13943-58-3","Substance Name":"Ferrate(4-​)​, hexakis(cyano-​κC)​-​, potassium (1:4)​, (OC-​6-​11)​-","IUPAC Name":"Tetrapotassium hexakis(cyanido-kappaC)ferrate(4-)","Molecular Formula":"C6FeK4N6","SMILES":"[K+].[K+].[K+].[K+].[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N","InChI":"InChI=1S/6CN.Fe.4K/c6*1-2;;;;;/q6*-1;+2;4*+1","InChIKey":"XOGGUFAVLNCTRS-UHFFFAOYSA-N","Average Mass":368.346,"Monoisotopic Mass":367.80821}
{"CAS":"5009-27-8","Substance Name":"Cyclopropanone","IUPAC Name":"Cyclopropanone","Molecular Formula":"C3H4O","SMILES":"O=C1CC1","InChI":"InChI=1S/C3H4O/c4-3-1-2-3/h1-2H2","InChIKey":"VBBRYJMZLIYUJQ-UHFFFAOYSA-N","Average Mass":56.064,"Monoisotopic Mass":56.02622}
{"CAS":"12003-63-3","Substance Name":"Aluminium potassium dioxide","IUPAC Name":"Potassium oxoalumanolate","Molecular Formula":"AlKO2","SMILES":"[K+].[O-][Al]=O","InChI":"InChI=1S/Al.K.2O/q;+1;;-1","InChIKey":"KVOIJEARBNBHHP-UHFFFAOYSA-N","Average Mass":98.078,"Monoisotopic Mass":97.93507}
{"CAS":"690-52-8","Substance Name":"Tri-tert-butoxysilanethiol","IUPAC Name":"Tri-tert-butoxysilanethiol","Molecular Formula":"C12H28O3SSi","SMILES":"CC(C)(C)O[Si](S)(OC(C)(C)C)OC(C)(C)C","InChI":"InChI=1S/C12H28O3SSi/c1-10(2,3)13-17(16,14-11(4,5)6)15-12(7,8)9/h16H,1-9H3","InChIKey":"ZVUGYOCGLCLJAV-UHFFFAOYSA-N","Average Mass":280.5,"Monoisotopic Mass":280.15284}
{"CAS":"24274-48-4","Substance Name":"Cannabidivarin","IUPAC Name":"(1'R,2'R)-5'-Methyl-2'-(prop-1-en-2-yl)-4-propyl-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol","Molecular Formula":"C19H26O2","SMILES":"[H][C@]1(CCC(C)=C[C@@]1([H])C1=C(O)C=C(CCC)C=C1O)C(C)=C","InChI":"InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1","InChIKey":"REOZWEGFPHTFEI-JKSUJKDBSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"25038-54-4","Substance Name":"Policapram (Nylon 6)","Molecular Formula":"(C6H11NO)n","SMILES":"*-CCCCCC(=O)N-* |$star_e;;;;;;;;;star_e$,lp:7:2,8:1,Sg:n:6,5,8,7,4,9,3,2,1,0::ht|"}
{"CAS":"302-01-2","Substance Name":"Hydrazine","IUPAC Name":"Hydrazine","Molecular Formula":"H4N2","SMILES":"NN","InChI":"InChI=1S/H4N2/c1-2/h1-2H2","InChIKey":"OAKJQQAXSVQMHS-UHFFFAOYSA-N","Average Mass":32.046,"Monoisotopic Mass":32.03745}
{"CAS":"14221-02-4","Substance Name":"(T-4)-Tetrakis(triphenylphosphine)platinum","IUPAC Name":"Tetrakis(triphenylphosphane)platinum","Molecular Formula":"C72H60P4Pt","SMILES":"[Pt].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/4C18H15P.Pt/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H;","InChIKey":"SYKXNRFLNZUGAJ-UHFFFAOYSA-N","Average Mass":1244.251,"Monoisotopic Mass":1243.32934}
{"CAS":"192126-76-4","Substance Name":"Mycothiol","Molecular Formula":"C17H30N2O12S","SMILES":"[H][C@]1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(C)=O","InChI":"InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1","InChIKey":"MQBCDKMPXVYCGO-FQBKTPCVSA-N","Average Mass":486.49,"Monoisotopic Mass":486.15195}
{"CAS":"515141-51-2","Substance Name":"GW-803430","IUPAC Name":"6-(4-Chlorophenyl)-3-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}thieno[3,2-d]pyrimidin-4(3H)-one","Molecular Formula":"C25H24ClN3O3S","SMILES":"COC1=C(OCCN2CCCC2)C=CC(=C1)N1C=NC2=C(SC(=C2)C2=CC=C(Cl)C=C2)C1=O","InChI":"InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3","InChIKey":"MWULMTACIBZPGN-UHFFFAOYSA-N","Average Mass":482,"Monoisotopic Mass":481.12269}
{"CAS":"911-45-5","Substance Name":"Clomiphene","IUPAC Name":"2-[4-(2-Chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethan-1-amine","Molecular Formula":"C26H28ClNO","SMILES":"CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3","InChIKey":"GKIRPKYJQBWNGO-UHFFFAOYSA-N","Average Mass":405.97,"Monoisotopic Mass":405.18594}
{"CAS":"27519-02-4","Substance Name":"cis-Tricos-9-ene","IUPAC Name":"(9Z)-Tricos-9-ene","Molecular Formula":"C23H46","SMILES":"CCCCCCCCCCCCC\\C=C/CCCCCCCC","InChI":"InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17-","InChIKey":"IGOWHGRNPLFNDJ-ZPHPHTNESA-N","Average Mass":322.621,"Monoisotopic Mass":322.35995}
{"CAS":"NOCAS_1030300","Substance Name":"Mallojaponin","Molecular Formula":"C54H38O37","SMILES":"[H][C@]12OC(=O)[C@]3(O[C@]4(O)C(=O)C[C@]33C(=O)O[C@]5([H])[C@@]6([H])COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(OC8=C(O)C(O)=C(O)C=C8C(O)=O)C(O)=C7O)C(=O)O[C@]5([H])[C@@]([H])(OC(=O)C5=C7C(O[C@]4(O)[C@@]37[H])=C(O)C(O)=C5)[C@]([H])(OC(=O)C3=CC(O)=C(O)C(O)=C3)O6)[C@@]1(O)OC[C@@H]2O","InChI":"InChI=1/C54H38O37/c55-15-1-10(2-16(56)27(15)62)43(72)89-47-39-38-36(87-48(76)50-7-23(61)52(78,91-51(50)49(77)88-41-20(60)8-82-54(41,51)80)53(79)40(50)26-12(45(74)86-39)4-19(59)30(65)37(26)90-53)22(84-47)9-81-44(73)11-3-17(57)28(63)32(67)24(11)25-13(46(75)85-38)6-21(31(66)33(25)68)83-35-14(42(70)71)5-18(58)29(64)34(35)69/h1-6,20,22,36,38-41,47,55-60,62-69,78-80H,7-9H2,(H,70,71)/t20-,22+,36+,38-,39+,40+,41+,47-,50-,51+,52+,53+,54-/s2","InChIKey":"PMGVHTALTIBNIE-POPCFWRSNA-N","Average Mass":1278.861,"Monoisotopic Mass":1278.10919}
{"CAS":"2164-17-2","Substance Name":"Fluometuron","IUPAC Name":"N,N-Dimethyl-N'-[3-(trifluoromethyl)phenyl]urea","Molecular Formula":"C10H11F3N2O","SMILES":"CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F","InChI":"InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)","InChIKey":"RZILCCPWPBTYDO-UHFFFAOYSA-N","Average Mass":232.206,"Monoisotopic Mass":232.08235}
{"CAS":"4294-45-5","Substance Name":"(2S,3S)-2-amino-3-hydroxybutanedioic acid","IUPAC Name":"(3S)-3-Hydroxy-L-aspartic acid","Molecular Formula":"C4H7NO5","SMILES":"N[C@@H]([C@H](O)C(O)=O)C(O)=O","InChI":"InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1","InChIKey":"YYLQUHNPNCGKJQ-LWMBPPNESA-N","Average Mass":149.102,"Monoisotopic Mass":149.03242}
{"CAS":"NOCAS_1029875","Substance Name":"Methyl (1R,2R,3S,5S)-3-[(4-isothiocyanatobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C18H20N2O4S","SMILES":"[H][C@@]12CC[C@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)OC(=O)C1=CC=C(C=C1)N=C=S","InChI":"InChI=1S/C18H20N2O4S/c1-20-13-7-8-14(20)16(18(22)23-2)15(9-13)24-17(21)11-3-5-12(6-4-11)19-10-25/h3-6,13-16H,7-9H2,1-2H3/t13-,14+,15-,16+/m0/s1","InChIKey":"JZGFOMFCWSMVHI-XUWVNRHRSA-N","Average Mass":360.43,"Monoisotopic Mass":360.11438}
{"CAS":"62078-98-2","Substance Name":"2-Bromo-N-(2-chloroethyl)-N-ethylbenzenemethanamine","IUPAC Name":"N-[(2-Bromophenyl)methyl]-2-chloro-N-ethylethan-1-amine","Molecular Formula":"C11H15BrClN","SMILES":"CCN(CCCl)CC1=CC=CC=C1Br","InChI":"InChI=1S/C11H15BrClN/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3","InChIKey":"SDJLVPMBBFRBLL-UHFFFAOYSA-N","Average Mass":276.6,"Monoisotopic Mass":275.00764}
{"CAS":"1358039-07-2","Substance Name":"(9-Pentyl-9H-carbazol-3-yl)(1-piperidinyl)methanone","Molecular Formula":"C23H28N2O","SMILES":"CCCCCN1C2=CC=CC=C2C2=C1C=CC(=C2)C(=O)N1CCCCC1","InChI":"InChI=1S/C23H28N2O/c1-2-3-7-16-25-21-11-6-5-10-19(21)20-17-18(12-13-22(20)25)23(26)24-14-8-4-9-15-24/h5-6,10-13,17H,2-4,7-9,14-16H2,1H3","InChIKey":"NZEVKZAEMSMLMC-UHFFFAOYSA-N","Average Mass":348.49,"Monoisotopic Mass":348.22016}
{"CAS":"542-18-7","Substance Name":"Chlorocyclohexane","IUPAC Name":"Chlorocyclohexane","Molecular Formula":"C6H11Cl","SMILES":"ClC1CCCCC1","InChI":"InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2","InChIKey":"UNFUYWDGSFDHCW-UHFFFAOYSA-N","Average Mass":118.6,"Monoisotopic Mass":118.05493}
{"CAS":"1360605-46-4","Substance Name":"Quebecol","IUPAC Name":"4,4',4''-(3-Hydroxypropane-1,1,2-triyl)tris(2-methoxyphenol)","Molecular Formula":"C24H26O7","SMILES":"COC1=C(O)C=CC(=C1)C(CO)C(C1=CC(OC)=C(O)C=C1)C1=CC(OC)=C(O)C=C1","InChI":"InChI=1/C24H26O7/c1-29-21-10-14(4-7-18(21)26)17(13-25)24(15-5-8-19(27)22(11-15)30-2)16-6-9-20(28)23(12-16)31-3/h4-12,17,24-28H,13H2,1-3H3","InChIKey":"YYZUHPNBYRRBOR-UHFFFAOYSA-N","Average Mass":426.465,"Monoisotopic Mass":426.16785}
{"CAS":"180413-42-7","Substance Name":"(-)-Viniferal","IUPAC Name":"(2R,2'S,3R,3'S)-3'-(3,5-Dihydroxyphenyl)-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro[3,4'-bi-1-benzofuran]-5-carbaldehyde","Molecular Formula":"C35H26O8","SMILES":"OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC([C@H]3[C@@H](OC4=C3C=C(C=O)C=C4)C3=CC=C(O)C=C3)=C2[C@@H]1C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32-,34+,35-/m0/s1","InChIKey":"DHTHKPNODOWMKF-VPIGGYNKSA-N","Average Mass":574.585,"Monoisotopic Mass":574.16277}
{"CAS":"517-18-0","Substance Name":"Methallenestril","IUPAC Name":"3-(6-Methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid","Molecular Formula":"C18H22O3","SMILES":"CCC(C1=CC2=CC=C(OC)C=C2C=C1)C(C)(C)C(O)=O","InChI":"InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)","InChIKey":"KHLJKRBMZVNZOC-UHFFFAOYSA-N","Average Mass":286.371,"Monoisotopic Mass":286.1569}
{"CAS":"187393-00-6","Substance Name":"2,2'-(6-(4-Methoxyphenyl)-1,3,5-triazine-2,4-diyl)bis(5-((2-ethylhexyl)oxy)phenol)","IUPAC Name":"2,2'-[6-(4-Methoxyphenyl)-1,3,5-triazine-2,4-diyl]bis{5-[(2-ethylhexyl)oxy]phenol}","Molecular Formula":"C38H49N3O5","SMILES":"CCCCC(CC)COC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(OCC(CC)CCCC)C=C1O)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3","InChIKey":"XVAMCHGMPYWHNL-UHFFFAOYSA-N","Average Mass":627.826,"Monoisotopic Mass":627.36722}
{"CAS":"63950-46-9","Substance Name":"Nareline","Molecular Formula":"C20H20N2O4","SMILES":"[H][C@]12N3O[C@H](O)[C@]1([H])[C@]14[C@H](C(=O)OC)[C@]([H])(C[C@@]3([H])C1=NC1=CC=CC=C41)\\C2=C/C","InChI":"InChI=1S/C20H20N2O4/c1-3-9-10-8-13-17-20(14(10)18(23)25-2,11-6-4-5-7-12(11)21-17)15-16(9)22(13)26-19(15)24/h3-7,10,13-16,19,24H,8H2,1-2H3/b9-3+/t10-,13+,14+,15-,16-,19+,20+/m1/s1","InChIKey":"RTKCXWGAPBPXSB-MFFCQWBSSA-N","Average Mass":352.39,"Monoisotopic Mass":352.14231}
{"CAS":"4471-47-0","Substance Name":"Oxoacetonitrile","IUPAC Name":"Oxoacetonitrile","Molecular Formula":"C2HNO","SMILES":"O=CC#N","InChI":"InChI=1S/C2HNO/c3-1-2-4/h2H","InChIKey":"TUHMQDODLHWPCC-UHFFFAOYSA-N","Average Mass":55.036,"Monoisotopic Mass":55.00581}
{"CAS":"123-11-5","Substance Name":"4-Methoxybenzaldehyde","IUPAC Name":"4-Methoxybenzaldehyde","Molecular Formula":"C8H8O2","SMILES":"COC1=CC=C(C=O)C=C1","InChI":"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3","InChIKey":"ZRSNZINYAWTAHE-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"57413-43-1","Substance Name":"Ethylphenidate","IUPAC Name":"Ethyl phenyl(piperidin-2-yl)acetate","Molecular Formula":"C15H21NO2","SMILES":"CCOC(=O)C(C1CCCCN1)C1=CC=CC=C1","InChI":"InChI=1/C15H21NO2/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3","InChIKey":"AIVSIRYZIBXTMM-UHFFFAOYSA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"2622-26-6","Substance Name":"Periciazine","IUPAC Name":"10-[3-(4-Hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile","Molecular Formula":"C21H23N3OS","SMILES":"OC1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(C=C23)C#N)CC1","InChI":"InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2","InChIKey":"LUALIOATIOESLM-UHFFFAOYSA-N","Average Mass":365.5,"Monoisotopic Mass":365.15618}
{"CAS":"12041-76-8","Substance Name":"Dichlorobenzyl alcohol","IUPAC Name":"Dichloro(phenyl)methanol","Molecular Formula":"C7H6Cl2O","SMILES":"OC(Cl)(Cl)C1=CC=CC=C1","InChI":"InChI=1S/C7H6Cl2O/c8-7(9,10)6-4-2-1-3-5-6/h1-5,10H","InChIKey":"DFTKKYALBJHNLT-UHFFFAOYSA-N","Average Mass":177.02,"Monoisotopic Mass":175.97957}
{"CAS":"2055108-04-6","Substance Name":"1-(4-Ethylphenyl)-N-(2-methoxybenzyl)-2-propanamine","Molecular Formula":"C19H25NO","SMILES":"CCC1=CC=C(CC(C)NCC2=CC=CC=C2OC)C=C1","InChI":"InChI=1/C19H25NO/c1-4-16-9-11-17(12-10-16)13-15(2)20-14-18-7-5-6-8-19(18)21-3/h5-12,15,20H,4,13-14H2,1-3H3","InChIKey":"WWWBFWRUWWKJIJ-UHFFFAOYNA-N","Average Mass":283.415,"Monoisotopic Mass":283.19361}
{"CAS":"194358-72-0","Substance Name":"2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-2,3-dihydro-1H-isoindol-1-one","IUPAC Name":"2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-2,3-dihydro-1H-isoindol-1-one","Molecular Formula":"C22H28N2O3","SMILES":"CCCCCNC1=C(OC)C=CC2=C1CN(CCC1=CC=C(O)C=C1)C2=O","InChI":"InChI=1S/C22H28N2O3/c1-3-4-5-13-23-21-19-15-24(14-12-16-6-8-17(25)9-7-16)22(26)18(19)10-11-20(21)27-2/h6-11,23,25H,3-5,12-15H2,1-2H3","InChIKey":"FMUMUYFMLZGXJR-UHFFFAOYSA-N","Average Mass":368.477,"Monoisotopic Mass":368.20999}
{"CAS":"8029-43-4","Substance Name":"Syrups, hydrolyzed starch"}
{"CAS":"923570-49-4","Substance Name":"Asphodelin A","IUPAC Name":"3-(2,4-Dihydroxyphenyl)-4,7-dihydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC(O)=C(C=C1)C1=C(O)C2=C(OC1=O)C=C(O)C=C2","InChI":"InChI=1S/C15H10O6/c16-7-1-3-9(11(18)5-7)13-14(19)10-4-2-8(17)6-12(10)21-15(13)20/h1-6,16-19H","InChIKey":"OZOZCKVLUMXFGS-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"693-72-1","Substance Name":"Vaccenic acid","IUPAC Name":"(11E)-Octadec-11-enoic acid","Molecular Formula":"C18H34O2","SMILES":"CCCCCC\\C=C\\CCCCCCCCCC(O)=O","InChI":"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+","InChIKey":"UWHZIFQPPBDJPM-BQYQJAHWSA-N","Average Mass":282.468,"Monoisotopic Mass":282.25588}
{"CAS":"77-95-2","Substance Name":"(-)-Quinic acid","IUPAC Name":"(1S,3R,4S,5R)-1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid","Molecular Formula":"C7H12O6","SMILES":"O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1","InChIKey":"AAWZDTNXLSGCEK-WYWMIBKRSA-N","Average Mass":192.167,"Monoisotopic Mass":192.06339}
{"CAS":"14783-68-7","Substance Name":"Magnesium glycinate","IUPAC Name":"Magnesium bis(aminoacetate)","Molecular Formula":"C4H8MgN2O4","SMILES":"[Mg++].NCC([O-])=O.NCC([O-])=O","InChI":"InChI=1S/2C2H5NO2.Mg/c2*3-1-2(4)5;/h2*1,3H2,(H,4,5);/q;;+2/p-2","InChIKey":"AACACXATQSKRQG-UHFFFAOYSA-L","Average Mass":172.423,"Monoisotopic Mass":172.03345}
{"CAS":"NOCAS_1028166","Substance Name":"JWH-359","Molecular Formula":"C24H36O2","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(OC)=C21)C(C)(C)[C@H](C)CC","InChI":"InChI=1S/C24H36O2/c1-9-16(3)23(4,5)17-13-20(25-8)22-18-12-15(2)10-11-19(18)24(6,7)26-21(22)14-17/h10,13-14,16,18-19H,9,11-12H2,1-8H3/t16-,18-,19-/m1/s1","InChIKey":"BDJRWUBZMGSKHL-BHIYHBOVSA-N","Average Mass":356.55,"Monoisotopic Mass":356.27153}
{"CAS":"299-86-5","Substance Name":"Crufomate","IUPAC Name":"4-tert-Butyl-2-chlorophenyl methyl N-methylphosphoramidate","Molecular Formula":"C12H19ClNO3P","SMILES":"CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C","InChI":"InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)","InChIKey":"BOFHKBLZOYVHSI-UHFFFAOYSA-N","Average Mass":291.71,"Monoisotopic Mass":291.07911}
{"CAS":"17181-54-3","Substance Name":"Glycerophosphoric acid II","IUPAC Name":"1,3-Dihydroxypropan-2-yl dihydrogen phosphate","Molecular Formula":"C3H9O6P","SMILES":"OCC(CO)OP(O)(O)=O","InChI":"InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","InChIKey":"DHCLVCXQIBBOPH-UHFFFAOYSA-N","Average Mass":172.073,"Monoisotopic Mass":172.01368}
{"CAS":"11104-47-5","Substance Name":"BISMUTH SULFIDE","IUPAC Name":"Sulfanylidenebismuthanyl","Molecular Formula":"BiS","SMILES":"S=[Bi] |^1:1|","InChI":"InChI=1S/Bi.S","InChIKey":"RBWFXUOHBJGAMO-UHFFFAOYSA-N","Average Mass":241.04,"Monoisotopic Mass":240.95247}
{"CAS":"15192-17-3","Substance Name":"Samarium fluoride (SmF2)","IUPAC Name":"Samarium(2+) difluoride","Molecular Formula":"F2Sm","SMILES":"F[Sm]F","InChI":"InChI=1S/2FH.Sm/h2*1H;/q;;+2/p-2","InChIKey":"VURPUFUQVKLORB-UHFFFAOYSA-L","Average Mass":188.36,"Monoisotopic Mass":189.91655}
{"CAS":"332348-12-6","Substance Name":"Abatacept"}
{"CAS":"2609-88-3","Substance Name":"Neolan Red E-XB 400 FA","IUPAC Name":"2-[3,6-Bis(diethylamino)xanthen-10-ium-9-yl]-5-sulfobenzene-1-sulfonate","Molecular Formula":"C27H30N2O7S2","SMILES":"CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S(O)(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)","InChIKey":"IOOMXAQUNPWDLL-UHFFFAOYSA-N","Average Mass":558.66,"Monoisotopic Mass":558.14944}
{"CAS":"277-08-7","Substance Name":"Tricyclo[4.2.0.02,5]octane","Molecular Formula":"C8H12","SMILES":"[H]C1([H])C([H])([H])C2([H])C1([H])C1([H])C([H])([H])C([H])([H])C21[H]","InChI":"InChI=1S/C8H12/c1-2-6-5(1)7-3-4-8(6)7/h5-8H,1-4H2","InChIKey":"YTZCZYFFHKYOBJ-UHFFFAOYSA-N","Average Mass":108.184,"Monoisotopic Mass":108.0939}
{"CAS":"90295-68-4","Substance Name":"Norbadione A","Molecular Formula":"C35H18O15","SMILES":"OC(=O)C(=C1\\OC(=O)C(=C1O)C1=CC2=C3C(OC2=O)=C(O)C=C(C2=C(O)\\C(OC2=O)=C(/C(O)=O)C2=CC=C(O)C=C2)C3=C1)\\C1=CC=C(O)C=C1","InChI":"InChI=1S/C35H18O15/c36-15-5-1-12(2-6-15)22(31(41)42)29-26(39)21(34(46)49-29)14-9-17-18(11-20(38)28-24(17)19(10-14)33(45)48-28)25-27(40)30(50-35(25)47)23(32(43)44)13-3-7-16(37)8-4-13/h1-11,36-40H,(H,41,42)(H,43,44)/b29-22+,30-23+","InChIKey":"NEAFOYGNZAYARY-KBWMUOTDSA-N","Average Mass":678.514,"Monoisotopic Mass":678.06457}
{"CAS":"1665-48-1","Substance Name":"Metaxalone","IUPAC Name":"5-[(3,5-Dimethylphenoxy)methyl]-1,3-oxazolidin-2-one","Molecular Formula":"C12H15NO3","SMILES":"CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1","InChI":"InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)","InChIKey":"IMWZZHHPURKASS-UHFFFAOYSA-N","Average Mass":221.256,"Monoisotopic Mass":221.10519}
{"CAS":"269718-84-5","Substance Name":"Pardoprunox","IUPAC Name":"7-(4-Methylpiperazin-1-yl)-1,3-benzoxazol-2-ol","Molecular Formula":"C12H15N3O2","SMILES":"CN1CCN(CC1)C1=CC=CC2=C1OC(O)=N2","InChI":"InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)","InChIKey":"YVPUUUDAZYFFQT-UHFFFAOYSA-N","Average Mass":233.271,"Monoisotopic Mass":233.11643}
{"CAS":"78168-92-0","Substance Name":"Filenadol","Molecular Formula":"C14H19NO4","SMILES":"[H][C@@]([C@H](C)O)(N1CCOCC1)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","InChIKey":"KFSXLIJSXOJBCB-HZMBPMFUSA-N","Average Mass":265.309,"Monoisotopic Mass":265.13141}
{"CAS":"150-30-1","Substance Name":"DL-Phenylalanine","IUPAC Name":"Phenylalanine","Molecular Formula":"C9H11NO2","SMILES":"NC(CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","InChIKey":"COLNVLDHVKWLRT-UHFFFAOYSA-N","Average Mass":165.192,"Monoisotopic Mass":165.07898}
{"CAS":"10377-51-2","Substance Name":"Lithium iodide","IUPAC Name":"Lithium iodide","Molecular Formula":"ILi","SMILES":"[Li]I","InChI":"InChI=1S/HI.Li/h1H;/q;+1/p-1","InChIKey":"HSZCZNFXUDYRKD-UHFFFAOYSA-M","Average Mass":133.84,"Monoisotopic Mass":133.92047}
{"CAS":"2686-47-7","Substance Name":"Amphenone B","IUPAC Name":"3,3-Bis(4-aminophenyl)butan-2-one","Molecular Formula":"C16H18N2O","SMILES":"CC(=O)C(C)(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1","InChI":"InChI=1S/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3","InChIKey":"MKBVGNJXUNEBAL-UHFFFAOYSA-N","Average Mass":254.333,"Monoisotopic Mass":254.14191}
{"CAS":"13721-29-4","Substance Name":"Sodium tetrathionate, dihydrate (6CI,7CI)","Molecular Formula":"H4Na2O8S4","SMILES":"O.O.[Na+].[Na+].[O-]S(=O)(=O)SSS([O-])(=O)=O","InChI":"InChI=1S/2Na.H2O6S4.2H2O/c;;1-9(2,3)7-8-10(4,5)6;;/h;;(H,1,2,3)(H,4,5,6);2*1H2/q2*+1;;;/p-2","InChIKey":"HAEPBEMBOAIUPN-UHFFFAOYSA-L","Average Mass":306.24,"Monoisotopic Mass":305.85844}
{"CAS":"4159-77-7","Substance Name":"C.I. Solvent Red 141","IUPAC Name":"4,5,6,7-Tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one","Molecular Formula":"C20H4Cl4I4O5","SMILES":"OC1=C(I)C=C2C(OC3=C(I)C(O)=C(I)C=C3C22OC(=O)C3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1I","InChI":"InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H","InChIKey":"IICCLYANAQEHCI-UHFFFAOYSA-N","Average Mass":973.66,"Monoisotopic Mass":971.49916}
{"CAS":"5915-41-3","Substance Name":"Terbutylazine","IUPAC Name":"N~2~-tert-Butyl-6-chloro-N~4~-ethyl-1,3,5-triazine-2,4-diamine","Molecular Formula":"C9H16ClN5","SMILES":"CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1","InChI":"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)","InChIKey":"FZXISNSWEXTPMF-UHFFFAOYSA-N","Average Mass":229.71,"Monoisotopic Mass":229.10942}
{"CAS":"785722-57-8","Substance Name":"1-(1-Methyl-3,3-di-2-thienyl-2-propen-1-yl)pyrrolidine","IUPAC Name":"1-[4,4-Di(thiophen-2-yl)but-3-en-2-yl]pyrrolidine","Molecular Formula":"C16H19NS2","SMILES":"CC(C=C(C1=CC=CS1)C1=CC=CS1)N1CCCC1","InChI":"InChI=1/C16H19NS2/c1-13(17-8-2-3-9-17)12-14(15-6-4-10-18-15)16-7-5-11-19-16/h4-7,10-13H,2-3,8-9H2,1H3","InChIKey":"PIJLUNXAEWABFK-UHFFFAOYSA-N","Average Mass":289.46,"Monoisotopic Mass":289.09589}
{"CAS":"10116-22-0","Substance Name":"Demegestone","IUPAC Name":"17-Methyl-19-norpregna-4,9-diene-3,20-dione","Molecular Formula":"C21H28O2","SMILES":"CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C","InChI":"InChI=1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1","InChIKey":"JWAHBTQSSMYISL-MHTWAQMVSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"215874-86-5","Substance Name":"3-(5-Methyl-1,2-oxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine","IUPAC Name":"3-(5-Methyl-1,2-oxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine","Molecular Formula":"C17H14N8O2","SMILES":"CN1C=C(COC2=NN3C(=NN=C3C3=CC=CC=C23)C2=NOC(C)=C2)N=N1","InChI":"InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3","InChIKey":"NZMJFRXKGUCYNP-UHFFFAOYSA-N","Average Mass":362.353,"Monoisotopic Mass":362.12397}
{"CAS":"5793-94-2","Substance Name":"Calcium stearoyl-2-lactylate","IUPAC Name":"Calcium bis(2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate)","Molecular Formula":"C48H86CaO12","SMILES":"[Ca++].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O.CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O","InChI":"InChI=1/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*20-21H,4-19H2,1-3H3,(H,26,27);/q;;+2/p-2","InChIKey":"OEUVSBXAMBLPES-UHFFFAOYSA-L","Average Mass":895.282,"Monoisotopic Mass":894.57452}
{"CAS":"25509-07-3","Substance Name":"Cloroqualone [INN:DCF]","IUPAC Name":"3-(2,6-Dichlorophenyl)-2-ethylquinazolin-4(3H)-one","Molecular Formula":"C16H12Cl2N2O","SMILES":"CCC1=NC2=CC=CC=C2C(=O)N1C1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C16H12Cl2N2O/c1-2-14-19-13-9-4-3-6-10(13)16(21)20(14)15-11(17)7-5-8-12(15)18/h3-9H,2H2,1H3","InChIKey":"SONHVLIDLXLSOL-UHFFFAOYSA-N","Average Mass":319.19,"Monoisotopic Mass":318.03267}
{"CAS":"16597-19-6","Substance Name":"(2Z)-2-Amino-3-((1Z)-3-oxoprop-1-en-1-yl)but-2-enedioic acid","Molecular Formula":"C7H7NO5","SMILES":"N\\C(C(O)=O)=C(\\C=C/C=O)/C(O)=O","InChI":"InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-","InChIKey":"KACPVQQHDVBVFC-OIFXTYEKSA-N","Average Mass":185.135,"Monoisotopic Mass":185.03242}
{"CAS":"182417-73-8","Substance Name":"DPI-3290","IUPAC Name":"3-[(R)-[(2S,5R)-2,5-Dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide","Molecular Formula":"C30H34FN3O2","SMILES":"[H][C@](N1C[C@@H](C)N(CC=C)C[C@@H]1C)(C1=CC(O)=CC=C1)C1=CC(=CC=C1)C(=O)N(C)C1=CC=CC(F)=C1","InChI":"InChI=1S/C30H34FN3O2/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(35)17-24)23-9-6-11-25(16-23)30(36)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29,35H,1,15,19-20H2,2-4H3/t21-,22+,29-/m1/s1","InChIKey":"LZXRQLIIMYJZDA-UETOGOEVSA-N","Average Mass":487.619,"Monoisotopic Mass":487.26351}
{"CAS":"140-89-6","Substance Name":"Potassium ethyl xanthate","IUPAC Name":"Potassium O-ethyl carbonodithioate","Molecular Formula":"C3H5KOS2","SMILES":"[K+].CCOC([S-])=S","InChI":"InChI=1S/C3H6OS2.K/c1-2-4-3(5)6;/h2H2,1H3,(H,5,6);/q;+1/p-1","InChIKey":"JCBJVAJGLKENNC-UHFFFAOYSA-M","Average Mass":160.29,"Monoisotopic Mass":159.94189}
{"CAS":"4684-87-1","Substance Name":"Octomoxine","IUPAC Name":"(Octan-2-yl)hydrazine","Molecular Formula":"C8H20N2","SMILES":"CCCCCCC(C)NN","InChI":"InChI=1/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3","InChIKey":"FODQIVGFADUBKE-UHFFFAOYSA-N","Average Mass":144.262,"Monoisotopic Mass":144.16265}
{"CAS":"21414-41-5","Substance Name":"4-Methylsulfinylbutyl glucosinolate","IUPAC Name":"1-S-[(1E)-5-(Methanesulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose","Molecular Formula":"C12H23NO10S3","SMILES":"CS(=O)CCCC\\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O","InChI":"InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1","InChIKey":"GMMLNKINDDUDCF-RFOBZYEESA-N","Average Mass":437.49,"Monoisotopic Mass":437.04841}
{"CAS":"22541-49-7","Substance Name":"Telluride (Te2-)","Molecular Formula":"Te","SMILES":"[Te--]","InChI":"InChI=1S/Te/q-2","InChIKey":"XSOKHXFFCGXDJZ-UHFFFAOYSA-N","Average Mass":127.6,"Monoisotopic Mass":129.90732}
{"CAS":"1009636-22-9","Substance Name":"Pentoxanone","IUPAC Name":"Pentoxan-6-one","Molecular Formula":"CO6","SMILES":"O=C1OOOOO1","InChI":"InChI=1S/CO6/c2-1-3-5-7-6-4-1","InChIKey":"UMNKSLFSKMBRFI-UHFFFAOYSA-N","Average Mass":108.005,"Monoisotopic Mass":107.96949}
{"CAS":"21362-69-6","Substance Name":"Mepitiostane","IUPAC Name":"17beta-[(1-Methoxycyclopentyl)oxy]-2alpha,3alpha,5alpha-2,3-epithioandrostane","Molecular Formula":"C25H40O2S","SMILES":"[H][C@@]12CC[C@H](OC3(CCCC3)OC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H]3S[C@@H]3C[C@]12C","InChI":"InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23-,24-/m0/s1","InChIKey":"IVDYZAAPOLNZKG-KWHRADDSSA-N","Average Mass":404.65,"Monoisotopic Mass":404.2749}
{"CAS":"82-95-1","Substance Name":"Buclizine","IUPAC Name":"1-[(4-tert-Butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine","Molecular Formula":"C28H33ClN2","SMILES":"CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3","InChIKey":"MOYGZHXDRJNJEP-UHFFFAOYSA-N","Average Mass":433.04,"Monoisotopic Mass":432.23323}
{"CAS":"53808-88-1","Substance Name":"Lonazolac","IUPAC Name":"[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid","Molecular Formula":"C17H13ClN2O2","SMILES":"OC(=O)CC1=CN(N=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)","InChIKey":"XVUQHFRQHBLHQD-UHFFFAOYSA-N","Average Mass":312.75,"Monoisotopic Mass":312.06655}
{"CAS":"110-97-4","Substance Name":"Diisopropanolamine","IUPAC Name":"1,1'-Azanediyldi(propan-2-ol)","Molecular Formula":"C6H15NO2","SMILES":"CC(O)CNCC(C)O","InChI":"InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3","InChIKey":"LVTYICIALWPMFW-UHFFFAOYSA-N","Average Mass":133.191,"Monoisotopic Mass":133.11028}
{"CAS":"9013-34-7","Substance Name":"Diethylaminoethyl-sephacel"}
{"CAS":"628-52-4","Substance Name":"Chromium diacetate","IUPAC Name":"Chromium(2+) diacetate","Molecular Formula":"C4H6CrO4","SMILES":"[Cr++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Cr/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"LRCIYVMVWAMTKX-UHFFFAOYSA-L","Average Mass":170.084,"Monoisotopic Mass":169.96712}
{"CAS":"90109-55-0","Substance Name":"2-(3,5-Dimethoxy-4-(propylthio)phenyl)ethanamine","IUPAC Name":"2-[3,5-Dimethoxy-4-(propylsulfanyl)phenyl]ethan-1-amine","Molecular Formula":"C13H21NO2S","SMILES":"CCCSC1=C(OC)C=C(CCN)C=C1OC","InChI":"InChI=1S/C13H21NO2S/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h8-9H,4-7,14H2,1-3H3","InChIKey":"BQFDSMXQCJFKCH-UHFFFAOYSA-N","Average Mass":255.38,"Monoisotopic Mass":255.1293}
{"CAS":"108-32-7","Substance Name":"Propylene carbonate","IUPAC Name":"4-Methyl-1,3-dioxolan-2-one","Molecular Formula":"C4H6O3","SMILES":"CC1COC(=O)O1","InChI":"InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChIKey":"RUOJZAUFBMNUDX-UHFFFAOYSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"68155-67-9","Substance Name":"1-(2,3,8,8-tetramethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)ethan-1-one","IUPAC Name":"1-(2,3,8,8-Tetramethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)ethan-1-one","Molecular Formula":"C16H26O","SMILES":"CC1CC2=CCCC(C)(C)C2CC1(C)C(C)=O","InChI":"InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h7,11,14H,6,8-10H2,1-5H3","InChIKey":"YLWIXGWLTDBBHL-UHFFFAOYSA-N","Average Mass":234.383,"Monoisotopic Mass":234.19836}
{"CAS":"89778-26-7","Substance Name":"Toremifene","IUPAC Name":"2-{4-[(1Z)-4-Chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethan-1-amine","Molecular Formula":"C26H28ClNO","SMILES":"CN(C)CCOC1=CC=C(C=C1)C(=C(\\CCCl)C1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-","InChIKey":"XFCLJVABOIYOMF-QPLCGJKRSA-N","Average Mass":405.97,"Monoisotopic Mass":405.18594}
{"CAS":"7440-05-3","Substance Name":"Palladium","IUPAC Name":"Palladium","Molecular Formula":"Pd","SMILES":"[Pd]","InChI":"InChI=1S/Pd","InChIKey":"KDLHZDBZIXYQEI-UHFFFAOYSA-N","Average Mass":106.42,"Monoisotopic Mass":105.90348}
{"CAS":"122-52-1","Substance Name":"Triethyl phosphite","IUPAC Name":"Triethyl phosphite","Molecular Formula":"C6H15O3P","SMILES":"CCOP(OCC)OCC","InChI":"InChI=1S/C6H15O3P/c1-4-7-10(8-5-2)9-6-3/h4-6H2,1-3H3","InChIKey":"BDZBKCUKTQZUTL-UHFFFAOYSA-N","Average Mass":166.157,"Monoisotopic Mass":166.07588}
{"CAS":"848-21-5","Substance Name":"Norgestrienone","IUPAC Name":"17-Hydroxy-17alpha-19-norpregna-4,9,11-trien-20-yn-3-one","Molecular Formula":"C20H22O2","SMILES":"C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3/t17-,18+,19+,20+/m1/s1","InChIKey":"GVDMJXQHPUYPHP-FYQPLNBISA-N","Average Mass":294.394,"Monoisotopic Mass":294.16198}
{"CAS":"NOCAS_1027485","Substance Name":"O-823","Molecular Formula":"C23H27NO2","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(CC#CCCCC#N)=CC(O)=C21","InChI":"InChI=1S/C23H27NO2/c1-16-10-11-19-18(13-16)22-20(25)14-17(9-7-5-4-6-8-12-24)15-21(22)26-23(19,2)3/h10,14-15,18-19,25H,4,6,8-9,11,13H2,1-3H3/t18-,19-/m1/s1","InChIKey":"MZMMIGOIGWVGEH-RTBURBONSA-N","Average Mass":349.474,"Monoisotopic Mass":349.20418}
{"CAS":"6723-94-0","Substance Name":"Pregna-4,6-diene-3,20-dione, 17-hydroxy-16-methylene-, hexanoate","IUPAC Name":"16-Methylidene-3,20-dioxopregna-4,6-dien-17-yl hexanoate","Molecular Formula":"C28H38O4","SMILES":"CCCCCC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C28H38O4/c1-6-7-8-9-25(31)32-28(19(3)29)18(2)16-24-22-11-10-20-17-21(30)12-14-26(20,4)23(22)13-15-27(24,28)5/h10-11,17,22-24H,2,6-9,12-16H2,1,3-5H3/t22-,23+,24+,26+,27+,28+/m1/s1","InChIKey":"WQBCIYORLVRAQX-BDPSOKNUSA-N","Average Mass":438.608,"Monoisotopic Mass":438.27701}
{"CAS":"106518-63-2","Substance Name":"Ganodermanontriol","IUPAC Name":"(24S,25R)-24,25,26-Trihydroxylanosta-7,9(11)-dien-3-one","Molecular Formula":"C30H48O4","SMILES":"[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CC[C@H](O)[C@](C)(O)CO","InChI":"InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,28-,29+,30-/m1/s1","InChIKey":"KASALCUNLBTNAA-LIPCCPSCSA-N","Average Mass":472.71,"Monoisotopic Mass":472.35526}
{"CAS":"17617-59-3","Substance Name":"N-Desalkylflurazepam","IUPAC Name":"1-(2-Aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C17H15ClFN3O","SMILES":"NCCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F","InChI":"InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2","InChIKey":"MVAUDJDXZPBWOW-UHFFFAOYSA-N","Average Mass":331.78,"Monoisotopic Mass":331.08877}
{"CAS":"569-26-6","Substance Name":"Festuclavine","IUPAC Name":"6,8beta-Dimethylergoline","Molecular Formula":"C16H20N2","SMILES":"C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C)C1","InChI":"InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1","InChIKey":"VLMZMRDOMOGGFA-WDBKCZKBSA-N","Average Mass":240.35,"Monoisotopic Mass":240.16265}
{"CAS":"68373-14-8","Substance Name":"Sulbactam","IUPAC Name":"(2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda~6~-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C8H11NO5S","SMILES":"[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O","InChI":"InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1","InChIKey":"FKENQMMABCRJMK-RITPCOANSA-N","Average Mass":233.24,"Monoisotopic Mass":233.03579}
{"CAS":"9036-66-2","Substance Name":"D-Galacto-L-arabinan"}
{"CAS":"71-67-0","Substance Name":"Sulfobromophthalein","IUPAC Name":"Disodium 3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzene-1-sulfonate)","Molecular Formula":"C20H8Br4Na2O10S2","SMILES":"[Na+].[Na+].OC1=CC=C(C=C1S([O-])(=O)=O)C1(OC(=O)C2=C(Br)C(Br)=C(Br)C(Br)=C12)C1=CC=C(O)C(=C1)S([O-])(=O)=O","InChI":"InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2","InChIKey":"GHAFORRTMVIXHS-UHFFFAOYSA-L","Average Mass":837.99,"Monoisotopic Mass":833.60878}
{"CAS":"959-14-8","Substance Name":"Oxolamine","IUPAC Name":"N,N-Diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine","Molecular Formula":"C14H19N3O","SMILES":"CCN(CC)CCC1=NC(=NO1)C1=CC=CC=C1","InChI":"InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3","InChIKey":"IDCHQQSVJAAUQQ-UHFFFAOYSA-N","Average Mass":245.326,"Monoisotopic Mass":245.15281}
{"CAS":"12063-27-3","Substance Name":"Iron sulfide (Fe2S3)","Molecular Formula":"Fe2S4","SMILES":"[S--].[S--].[S--].[S--].[Fe+3].[Fe+3]","InChI":"InChI=1S/2Fe.4S/q2*+3;4*-2","InChIKey":"JAWZVEPDLIOYIZ-UHFFFAOYSA-N","Average Mass":239.93,"Monoisotopic Mass":239.75925}
{"CAS":"107419-07-8","Substance Name":"3-(1-Methyl-4-propanoylpiperidin-4-yl)phenyl acetate","IUPAC Name":"3-(1-Methyl-4-propanoylpiperidin-4-yl)phenyl acetate","Molecular Formula":"C17H23NO3","SMILES":"CCC(=O)C1(CCN(C)CC1)C1=CC(OC(C)=O)=CC=C1","InChI":"InChI=1S/C17H23NO3/c1-4-16(20)17(8-10-18(3)11-9-17)14-6-5-7-15(12-14)21-13(2)19/h5-7,12H,4,8-11H2,1-3H3","InChIKey":"UHZAKWBTNFQWFQ-UHFFFAOYSA-N","Average Mass":289.375,"Monoisotopic Mass":289.16779}
{"CAS":"1333-83-1","Substance Name":"Sodium hydrogen difluoride","IUPAC Name":"Sodium hydrogen fluoride (1/1/2)","Molecular Formula":"F2HNa","SMILES":"[H+].[F-].[F-].[Na+]","InChI":"InChI=1S/2FH.Na/h2*1H;/q;;+1/p-1","InChIKey":"BFXAWOHHDUIALU-UHFFFAOYSA-M","Average Mass":61.995,"Monoisotopic Mass":61.9944}
{"CAS":"3240-34-4","Substance Name":"Iodobenzene diacetate","IUPAC Name":"Bis(acetyloxy)(phenyl)-lambda~3~-iodane","Molecular Formula":"C10H11IO4","SMILES":"CC(=O)O[I](OC(C)=O)C1=CC=CC=C1","InChI":"InChI=1S/C10H11IO4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7H,1-2H3","InChIKey":"ZBIKORITPGTTGI-UHFFFAOYSA-N","Average Mass":322.098,"Monoisotopic Mass":321.9702}
{"CAS":"80-62-6","Substance Name":"Methyl methacrylate","IUPAC Name":"Methyl 2-methylprop-2-enoate","Molecular Formula":"C5H8O2","SMILES":"COC(=O)C(C)=C","InChI":"InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3","InChIKey":"VVQNEPGJFQJSBK-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"6883-77-8","Substance Name":"19-Epivoacristine","IUPAC Name":"Methyl 20-hydroxy-12-methoxyibogamine-18-carboxylate","Molecular Formula":"C22H28N2O4","SMILES":"COC(=O)[C@@]12C[C@H]3C[C@H]([C@@H](C)O)[C@@H]1N(C3)CCC1=C2NC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,16-,20+,22-/m1/s1","InChIKey":"OYMQKBZMKFJPMH-MDIKWQLESA-N","Average Mass":384.476,"Monoisotopic Mass":384.20491}
{"CAS":"13478-10-9","Substance Name":"Iron(2+) chloride--water (1/2/4)","IUPAC Name":"Iron(2+) chloride--water (1/2/4)","Molecular Formula":"Cl2FeH8O4","SMILES":"O.O.O.O.[Cl-].[Cl-].[Fe++]","InChI":"InChI=1S/2ClH.Fe.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2","InChIKey":"WSSMOXHYUFMBLS-UHFFFAOYSA-L","Average Mass":198.81,"Monoisotopic Mass":197.9149}
{"CAS":"22393-62-0","Substance Name":"Benzene, 1-(2-bromo-1,2-diphenylethenyl)-4-ethyl-, (E)-","IUPAC Name":"1,1'-[(E)-1-Bromo-2-(4-ethylphenyl)ethene-1,2-diyl]dibenzene","Molecular Formula":"C22H19Br","SMILES":"CCC1=CC=C(C=C1)C(=C(\\Br)C1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C22H19Br/c1-2-17-13-15-19(16-14-17)21(18-9-5-3-6-10-18)22(23)20-11-7-4-8-12-20/h3-16H,2H2,1H3/b22-21+","InChIKey":"OQCYTSHIQNPJIC-QURGRASLSA-N","Average Mass":363.298,"Monoisotopic Mass":362.06701}
{"CAS":"66264-77-5","Substance Name":"4-(1-Hydroxy-2-{[4-(4-methoxyphenyl)butan-2-yl]amino}ethyl)-2-(methanesulfinyl)phenol","IUPAC Name":"4-(1-Hydroxy-2-{[4-(4-methoxyphenyl)butan-2-yl]amino}ethyl)-2-(methanesulfinyl)phenol","Molecular Formula":"C20H27NO4S","SMILES":"COC1=CC=C(CCC(C)NCC(O)C2=CC=C(O)C(=C2)S(C)=O)C=C1","InChI":"InChI=1/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24/h6-12,14,19,21-23H,4-5,13H2,1-3H3","InChIKey":"PAQZZCOZHPGCFW-UHFFFAOYSA-N","Average Mass":377.5,"Monoisotopic Mass":377.16608}
{"CAS":"476-37-9","Substance Name":"Hexahydroxy-1,4-naphthalenedione","IUPAC Name":"2,3,5,6,7,8-Hexahydroxynaphthalene-1,4-dione","Molecular Formula":"C10H6O8","SMILES":"OC1=C(O)C(O)=C2C(=O)C(O)=C(O)C(=O)C2=C1O","InChI":"InChI=1S/C10H6O8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h11,13,15-18H","InChIKey":"RUQPQFLYDCXMGX-UHFFFAOYSA-N","Average Mass":254.15,"Monoisotopic Mass":254.00627}
{"CAS":"50567-35-6","Substance Name":"Metamizol","IUPAC Name":"[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid","Molecular Formula":"C13H17N3O4S","SMILES":"CN(CS(O)(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)","InChIKey":"LVWZTYCIRDMTEY-UHFFFAOYSA-N","Average Mass":311.36,"Monoisotopic Mass":311.09398}
{"CAS":"10025-85-1","Substance Name":"Nitrogen trichloride","IUPAC Name":"N,N-Dichlorohypochlorous amide","Molecular Formula":"Cl3N","SMILES":"ClN(Cl)Cl","InChI":"InChI=1S/Cl3N/c1-4(2)3","InChIKey":"QEHKBHWEUPXBCW-UHFFFAOYSA-N","Average Mass":120.36,"Monoisotopic Mass":118.90963}
{"CAS":"130-80-3","Substance Name":"Diethylstilbestrol dipropionate","IUPAC Name":"[(3E)-Hex-3-ene-3,4-diyl]di(4,1-phenylene) dipropanoate","Molecular Formula":"C24H28O4","SMILES":"CCC(=O)OC1=CC=C(C=C1)C(\\CC)=C(/CC)C1=CC=C(OC(=O)CC)C=C1","InChI":"InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+","InChIKey":"VZMLEMYJUIIHNF-QURGRASLSA-N","Average Mass":380.484,"Monoisotopic Mass":380.19876}
{"CAS":"23214-92-8","Substance Name":"Doxorubicin","IUPAC Name":"(1S,3S)-3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside","Molecular Formula":"C27H29NO11","SMILES":"COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C(=O)CO)C(O)=C3C(=O)C2=CC=C1","InChI":"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1","InChIKey":"AOJJSUZBOXZQNB-TZSSRYMLSA-N","Average Mass":543.525,"Monoisotopic Mass":543.17406}
{"CAS":"121029-11-6","Substance Name":"Altoqualine","Molecular Formula":"C27H36N2O8","SMILES":"CCOC1=C(OCC)C(OCC)=C(N)C2=C1[C@H](OC2=O)[C@@H]1N(C)CCC2=CC(OC)=C(OC)C(OC)=C12","InChI":"InChI=1S/C27H36N2O8/c1-8-34-24-18-17(19(28)25(35-9-2)26(24)36-10-3)27(30)37-22(18)20-16-14(11-12-29(20)4)13-15(31-5)21(32-6)23(16)33-7/h13,20,22H,8-12,28H2,1-7H3/t20-,22+/m1/s1","InChIKey":"FPSZSEINEGCRIJ-IRLDBZIGSA-N","Average Mass":516.591,"Monoisotopic Mass":516.24717}
{"CAS":"78281-72-8","Substance Name":"Nepafenac","IUPAC Name":"2-(2-Amino-3-benzoylphenyl)acetamide","Molecular Formula":"C15H14N2O2","SMILES":"NC(=O)CC1=C(N)C(=CC=C1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)","InChIKey":"QEFAQIPZVLVERP-UHFFFAOYSA-N","Average Mass":254.289,"Monoisotopic Mass":254.10553}
{"CAS":"34482-99-0","Substance Name":"Fletazepam","IUPAC Name":"7-Chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine","Molecular Formula":"C17H13ClF4N2","SMILES":"FC1=CC=CC=C1C1=NCCN(CC(F)(F)F)C2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C17H13ClF4N2/c18-11-5-6-15-13(9-11)16(12-3-1-2-4-14(12)19)23-7-8-24(15)10-17(20,21)22/h1-6,9H,7-8,10H2","InChIKey":"CIZCSUNUBQXVFP-UHFFFAOYSA-N","Average Mass":356.75,"Monoisotopic Mass":356.07034}
{"CAS":"69655-05-6","Substance Name":"Didanosine","IUPAC Name":"9-[(2R,5S)-5-(Hydroxymethyl)oxolan-2-yl]-1,9-dihydro-6H-purin-6-one","Molecular Formula":"C10H12N4O3","SMILES":"OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1N=CNC2=O","InChI":"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1","InChIKey":"BXZVVICBKDXVGW-NKWVEPMBSA-N","Average Mass":236.231,"Monoisotopic Mass":236.09094}
{"CAS":"27189-18-0","Substance Name":"6,6-Difluoro-17-hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one acetate","IUPAC Name":"6,6-Difluoro-3-oxo-17alpha-19-norpregn-4-en-20-yn-17-yl acetate","Molecular Formula":"C22H26F2O3","SMILES":"CC(=O)O[C@]1(CC[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C","InChI":"InChI=1S/C22H26F2O3/c1-4-21(27-13(2)25)10-8-18-17-12-22(23,24)19-11-14(26)5-6-16(19)15(17)7-9-20(18,21)3/h1,11,15-18H,5-10,12H2,2-3H3/t15-,16-,17-,18+,20+,21+/m1/s1","InChIKey":"BPHXPNIAOQRMIY-ZSPTZRBXSA-N","Average Mass":376.444,"Monoisotopic Mass":376.185}
{"CAS":"8021-99-6","Substance Name":"Charcoal, bone"}
{"CAS":"1196-01-6","Substance Name":"Pin-2-en-4-one","IUPAC Name":"(1S,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one","Molecular Formula":"C10H14O","SMILES":"CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C","InChI":"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1","InChIKey":"DCSCXTJOXBUFGB-JGVFFNPUSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"64519-82-0","Substance Name":"Isomalt","IUPAC Name":"(2xi)-6-O-alpha-D-Glucopyranosyl-D-arabino-hexitol","Molecular Formula":"C12H24O11","SMILES":"OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1","InChIKey":"SERLAGPUMNYUCK-BLEZHGCXSA-N","Average Mass":344.313,"Monoisotopic Mass":344.13186}
{"CAS":"1075-89-4","Substance Name":"8-Azaspiro[4.5]decane-7,9-dione","IUPAC Name":"8-Azaspiro[4.5]decane-7,9-dione","Molecular Formula":"C9H13NO2","SMILES":"O=C1CC2(CCCC2)CC(=O)N1","InChI":"InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12)","InChIKey":"YRTHJMQKDCXPAY-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"100-25-4","Substance Name":"1,4-Dinitrobenzene","IUPAC Name":"1,4-Dinitrobenzene","Molecular Formula":"C6H4N2O4","SMILES":"[O-][N+](=O)C1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H","InChIKey":"FYFDQJRXFWGIBS-UHFFFAOYSA-N","Average Mass":168.108,"Monoisotopic Mass":168.01711}
{"CAS":"3019-74-7","Substance Name":"Hept-2-ulopyranose","IUPAC Name":"D-altro-Hept-2-ulopyranose","Molecular Formula":"C7H14O7","SMILES":"[H][C@]1(CO)OC(O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O","InChI":"InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1","InChIKey":"HAIWUXASLYEWLM-QTSLKERKSA-N","Average Mass":210.182,"Monoisotopic Mass":210.07395}
{"CAS":"16833-54-8","Substance Name":"cis,cis,cis-5,9,12-Octadecatrienoic acid","IUPAC Name":"(5Z,9Z,12Z)-Octadeca-5,9,12-trienoic acid","Molecular Formula":"C18H30O2","SMILES":"CCCCC\\C=C/C\\C=C/CC\\C=C/CCCC(O)=O","InChI":"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-","InChIKey":"HXQHFNIKBKZGRP-URPRIDOGSA-N","Average Mass":278.436,"Monoisotopic Mass":278.22458}
{"CAS":"303-69-5","Substance Name":"Prothipendyl","IUPAC Name":"N,N-Dimethyl-3-(10H-pyrido[3,2-b][1,4]benzothiazin-10-yl)propan-1-amine","Molecular Formula":"C16H19N3S","SMILES":"CN(C)CCCN1C2=CC=CC=C2SC2=C1N=CC=C2","InChI":"InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3","InChIKey":"JTTAUPUMOLRVRA-UHFFFAOYSA-N","Average Mass":285.41,"Monoisotopic Mass":285.12997}
{"CAS":"7789-09-5","Substance Name":"Ammonium dichromate","IUPAC Name":"Diammonium mu-oxido(hexaoxido)dichromate(4-)","Molecular Formula":"Cr2H8N2O7","SMILES":"[NH4+].[NH4+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O","InChI":"InChI=1S/2Cr.2H3N.7O/h;;2*1H3;;;;;;;/q;;;;;;;;;2*-1/p+2","InChIKey":"JOSWYUNQBRPBDN-UHFFFAOYSA-P","Average Mass":252.063,"Monoisotopic Mass":251.91416}
{"CAS":"10039-54-0","Substance Name":"Hydroxylamine sulfate (2:1)","IUPAC Name":"Bis(hydroxyammonium) sulfate","Molecular Formula":"H8N2O6S","SMILES":"[NH3+]O.[NH3+]O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/2H4NO.H2O4S/c2*1-2;1-5(2,3)4/h2*2H,1H3;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"VGYYSIDKAKXZEE-UHFFFAOYSA-L","Average Mass":164.13,"Monoisotopic Mass":164.01031}
{"CAS":"1502-47-2","Substance Name":"Melem","IUPAC Name":"1,3,4,6,7,9,9b-Heptaazaphenalene-2,5,8-triamine","Molecular Formula":"C6H6N10","SMILES":"NC1=NC2=NC(N)=NC3=NC(N)=NC(=N1)N23","InChI":"InChI=1S/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)","InChIKey":"YSRVJVDFHZYRPA-UHFFFAOYSA-N","Average Mass":218.184,"Monoisotopic Mass":218.07769}
{"CAS":"148927-60-0","Substance Name":"(2S)-2-Amino-N-[(1S,2S,4R)-7,7-dimethyl-1-({[4-(2-methylphenyl)-1-piperazinyl]sulfonyl}methyl)bicyclo[2.2.1]hept-2-yl]-4-(methylsulfonyl)butanamide","IUPAC Name":"(2S)-2-Amino-N-[(1S,2S,4R)-7,7-dimethyl-1-{[4-(2-methylphenyl)piperazine-1-sulfonyl]methyl}bicyclo[2.2.1]heptan-2-yl]-4-(methanesulfonyl)butanamide","Molecular Formula":"C26H42N4O5S2","SMILES":"CC1=CC=CC=C1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C","InChI":"InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1","InChIKey":"MWIASLNTAGRGGA-ZJPWWDJASA-N","Average Mass":554.77,"Monoisotopic Mass":554.25966}
{"CAS":"1782-55-4","Substance Name":"5-Hydroxyferulic acid","Molecular Formula":"C10H10O5","SMILES":"COC1=CC(\\C=C\\C(O)=O)=CC(O)=C1O","InChI":"InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+","InChIKey":"YFXWTVLDSKSYLW-NSCUHMNNSA-N","Average Mass":210.185,"Monoisotopic Mass":210.05282}
{"CAS":"81005-56-3","Substance Name":"(7alpha,17beta)-7-Methyl-17-[(1-oxoheptyl)oxy]-estr-4-en-3-one","IUPAC Name":"7alpha-Methyl-3-oxoestr-4-en-17beta-yl heptanoate","Molecular Formula":"C26H40O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-22-25-17(2)15-18-16-19(27)9-10-20(18)21(25)13-14-26(22,23)3/h16-17,20-23,25H,4-15H2,1-3H3/t17-,20+,21-,22+,23+,25-,26+/m1/s1","InChIKey":"YHLLSSBURKVUEG-YFGHHJRWSA-N","Average Mass":400.603,"Monoisotopic Mass":400.29775}
{"CAS":"61-90-5","Substance Name":"L-Leucine","IUPAC Name":"L-Leucine","Molecular Formula":"C6H13NO2","SMILES":"CC(C)C[C@H](N)C(O)=O","InChI":"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","InChIKey":"ROHFNLRQFUQHCH-YFKPBYRVSA-N","Average Mass":131.175,"Monoisotopic Mass":131.09463}
{"CAS":"109-93-3","Substance Name":"Ethene, 1,1'-oxybis-","IUPAC Name":"(Ethenyloxy)ethene","Molecular Formula":"C4H6O","SMILES":"C=COC=C","InChI":"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2","InChIKey":"QYKIQEUNHZKYBP-UHFFFAOYSA-N","Average Mass":70.091,"Monoisotopic Mass":70.04187}
{"CAS":"34807-41-5","Substance Name":"Mezerein","IUPAC Name":"(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]az\nuleno[5,4-e][1,3]benzodioxol-10-yl (2E,4E)-5-phenylpenta-2,4-dienoate","Molecular Formula":"C38H38O10","SMILES":"[H][C@]12O[C@@]3(O[C@]1([C@H](OC(=O)\\C=C\\C=C\\C1=CC=CC=C1)[C@@H](C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@@]21[H])C(C)=C)C1=CC=CC=C1","InChI":"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1","InChIKey":"DLEDLHFNQDHEOJ-UDTOXTEMSA-N","Average Mass":654.712,"Monoisotopic Mass":654.2465}
{"CAS":"2135-14-0","Substance Name":"Descinolone acetonide","IUPAC Name":"(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-6b-Acetyl-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one","Molecular Formula":"C24H31FO5","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(C)=O","InChI":"InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17-,18-,19+,21-,22-,23-,24+/m0/s1","InChIKey":"BSHYASCHOGHGHW-PIQRJGQMSA-N","Average Mass":418.505,"Monoisotopic Mass":418.21555}
{"CAS":"291-62-3","Substance Name":"Borepin","Molecular Formula":"C6H7B","SMILES":"B1C=CC=CC=C1","InChI":"InChI=1S/C6H7B/c1-2-4-6-7-5-3-1/h1-7H","InChIKey":"LYCCRAPWFYEFFC-UHFFFAOYSA-N","Average Mass":89.93,"Monoisotopic Mass":90.06408}
{"CAS":"86880-51-5","Substance Name":"Epanolol","IUPAC Name":"N-(2-{[3-(2-Cyanophenoxy)-2-hydroxypropyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide","Molecular Formula":"C20H23N3O4","SMILES":"OC(CNCCNC(=O)CC1=CC=C(O)C=C1)COC1=CC=CC=C1C#N","InChI":"InChI=1/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)","InChIKey":"YARKMNAWFIMDKV-UHFFFAOYSA-N","Average Mass":369.421,"Monoisotopic Mass":369.16886}
{"CAS":"100-83-4","Substance Name":"3-Hydroxybenzaldehyde","IUPAC Name":"3-Hydroxybenzaldehyde","Molecular Formula":"C7H6O2","SMILES":"OC1=CC=CC(C=O)=C1","InChI":"InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H","InChIKey":"IAVREABSGIHHMO-UHFFFAOYSA-N","Average Mass":122.123,"Monoisotopic Mass":122.03678}
{"CAS":"614726-85-1","Substance Name":"5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide","Molecular Formula":"C17H12Cl3N3O","SMILES":"CC1=C(N(N=C1C(N)=O)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C17H12Cl3N3O/c1-9-15(17(21)24)22-23(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H2,21,24)","InChIKey":"BBUKVPCUOHFAQN-UHFFFAOYSA-N","Average Mass":380.65,"Monoisotopic Mass":379.00459}
{"CAS":"6061-97-8","Substance Name":"isocitric acid","IUPAC Name":"3-Carboxy-2,3-dideoxy-L-threo-pentaric acid","Molecular Formula":"C6H8O7","SMILES":"O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1","InChIKey":"ODBLHEXUDAPZAU-ZAFYKAAXSA-N","Average Mass":192.123,"Monoisotopic Mass":192.027}
{"CAS":"624-84-0","Substance Name":"Formylhydrazine","IUPAC Name":"Formohydrazide","Molecular Formula":"CH4N2O","SMILES":"NNC=O","InChI":"InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)","InChIKey":"XZBIXDPGRMLSTC-UHFFFAOYSA-N","Average Mass":60.056,"Monoisotopic Mass":60.03236}
{"CAS":"12137-27-8","Substance Name":"Rhodium oxide (RhO2)","IUPAC Name":"Bis(oxido)rhodium","Molecular Formula":"O2Rh","SMILES":"O=[Rh]=O","InChI":"InChI=1S/2O.Rh","InChIKey":"KZYDBKYFEURFNC-UHFFFAOYSA-N","Average Mass":134.904,"Monoisotopic Mass":134.89533}
{"CAS":"114-26-1","Substance Name":"Propoxur","IUPAC Name":"2-[(Propan-2-yl)oxy]phenyl methylcarbamate","Molecular Formula":"C11H15NO3","SMILES":"CNC(=O)OC1=CC=CC=C1OC(C)C","InChI":"InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)","InChIKey":"ISRUGXGCCGIOQO-UHFFFAOYSA-N","Average Mass":209.245,"Monoisotopic Mass":209.10519}
{"CAS":"584-69-0","Substance Name":"Ditophal","IUPAC Name":"S~1~,S~3~-Diethyl benzene-1,3-dicarbothioate","Molecular Formula":"C12H14O2S2","SMILES":"CCSC(=O)C1=CC(=CC=C1)C(=O)SCC","InChI":"InChI=1S/C12H14O2S2/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChIKey":"DWGXUDUOJPYAOR-UHFFFAOYSA-N","Average Mass":254.36,"Monoisotopic Mass":254.04352}
{"CAS":"120-72-9","Substance Name":"Indole","IUPAC Name":"1H-Indole","Molecular Formula":"C8H7N","SMILES":"N1C=CC2=C1C=CC=C2","InChI":"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","InChIKey":"SIKJAQJRHWYJAI-UHFFFAOYSA-N","Average Mass":117.151,"Monoisotopic Mass":117.05785}
{"CAS":"13353-04-3","Substance Name":"2,4,6,8,10,12,14,16-Octaoxaheptadecane","Molecular Formula":"C9H20O8","SMILES":"COCOCOCOCOCOCOCOC","InChI":"InChI=1S/C9H20O8/c1-10-3-12-5-14-7-16-9-17-8-15-6-13-4-11-2/h3-9H2,1-2H3","InChIKey":"PCGQGRSPGOZXTL-UHFFFAOYSA-N","Average Mass":256.251,"Monoisotopic Mass":256.11582}
{"CAS":"26758-53-2","Substance Name":"1-Azabicyclo[2.2.2]octan-3-yl cyclopentyl(hydroxy)phenylacetate","IUPAC Name":"1-Azabicyclo[2.2.2]octan-3-yl cyclopentyl(hydroxy)phenylacetate","Molecular Formula":"C20H27NO3","SMILES":"OC(C1CCCC1)(C(=O)OC1CN2CCC1CC2)C1=CC=CC=C1","InChI":"InChI=1/C20H27NO3/c22-19(24-18-14-21-12-10-15(18)11-13-21)20(23,17-8-4-5-9-17)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,23H,4-5,8-14H2","InChIKey":"RFXCNPOWSCFJCD-UHFFFAOYSA-N","Average Mass":329.44,"Monoisotopic Mass":329.19909}
{"CAS":"533884-09-2","Substance Name":"Erteberel","IUPAC Name":"(3aS,4R,9bR)-4-(4-Hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrobenzo[b]cyclopenta[d]pyran-8-ol","Molecular Formula":"C18H18O3","SMILES":"OC1=CC=C(C=C1)[C@@H]1OC2=C(C=C(O)C=C2)[C@@H]2CCC[C@H]12","InChI":"InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1","InChIKey":"XIESSJVMWNJCGZ-VKJFTORMSA-N","Average Mass":282.339,"Monoisotopic Mass":282.12559}
{"CAS":"NOCAS_1029771","Substance Name":"Ethyl 9-methoxy-3,5-dimethyl-2-propyl-3,11,12,14-tetrahydro-6aH-indolo[4',5':5,6][1,3]oxazino[2,3-a]isoquinoline-1-carboxylate","Molecular Formula":"C27H32N2O4","SMILES":"CCCC1=C(C(=O)OCC)C2=C3CN4CCC5=C(C=CC(OC)=C5)C4OC3=C(C)C=C2N1C","InChI":"InChI=1/C27H32N2O4/c1-6-8-21-24(27(30)32-7-2)23-20-15-29-12-11-17-14-18(31-5)9-10-19(17)26(29)33-25(20)16(3)13-22(23)28(21)4/h9-10,13-14,26H,6-8,11-12,15H2,1-5H3","InChIKey":"MTMZSGQXRVRKSY-UHFFFAOYNA-N","Average Mass":448.563,"Monoisotopic Mass":448.23621}
{"CAS":"1617-90-9","Substance Name":"Vincamine","IUPAC Name":"Methyl 14beta-hydroxy-3alpha,16alpha-14,15-dihydroeburnamenine-14alpha-carboxylate","Molecular Formula":"C21H26N2O3","SMILES":"CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC","InChI":"InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1","InChIKey":"RXPRRQLKFXBCSJ-GIVPXCGWSA-N","Average Mass":354.45,"Monoisotopic Mass":354.19434}
{"CAS":"17068-78-9","Substance Name":"Anthophyllite"}
{"CAS":"5588-33-0","Substance Name":"Mesoridazine","IUPAC Name":"2-(Methanesulfinyl)-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine","Molecular Formula":"C21H26N2OS2","SMILES":"CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O","InChI":"InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3","InChIKey":"SLVMESMUVMCQIY-UHFFFAOYSA-N","Average Mass":386.57,"Monoisotopic Mass":386.14866}
{"CAS":"302-61-4","Substance Name":"Triethylcholine","IUPAC Name":"N,N,N-Triethyl-2-hydroxyethan-1-aminium","Molecular Formula":"C8H20NO","SMILES":"CC[N+](CC)(CC)CCO","InChI":"InChI=1S/C8H20NO/c1-4-9(5-2,6-3)7-8-10/h10H,4-8H2,1-3H3/q+1","InChIKey":"GZBUMTPCIKCWFW-UHFFFAOYSA-N","Average Mass":146.253,"Monoisotopic Mass":146.15394}
{"CAS":"83374-54-3","Substance Name":"3-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]-2-phenylethyl]phenol","Molecular Formula":"C25H28N2O2","SMILES":"COC1=C(C=CC=C1)N1CCN(CC1)C(CC1=CC(O)=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C25H28N2O2/c1-29-25-13-6-5-12-23(25)26-14-16-27(17-15-26)24(21-9-3-2-4-10-21)19-20-8-7-11-22(28)18-20/h2-13,18,24,28H,14-17,19H2,1H3","InChIKey":"ILCZMFSACNEMGK-UHFFFAOYNA-N","Average Mass":388.511,"Monoisotopic Mass":388.21508}
{"CAS":"531-59-9","Substance Name":"2H-1-Benzopyran-2-one, 7-methoxy-","IUPAC Name":"7-Methoxy-2H-1-benzopyran-2-one","Molecular Formula":"C10H8O3","SMILES":"COC1=CC=C2C=CC(=O)OC2=C1","InChI":"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3","InChIKey":"LIIALPBMIOVAHH-UHFFFAOYSA-N","Average Mass":176.171,"Monoisotopic Mass":176.04734}
{"CAS":"694438-95-4","Substance Name":"(3alpha,5alpha)-17-Phenylandrost-16-en-3-ol","Molecular Formula":"C25H33","SMILES":"[H][C]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC=C(C5=CC=CC=C5)[C@@]4(C)CC[C@]23[H])C1","InChI":"InChI=1S/C25H33/c1-24-16-7-6-10-19(24)11-12-20-22-14-13-21(18-8-4-3-5-9-18)25(22,2)17-15-23(20)24/h3-6,8-9,13,19-20,22-23H,7,10-12,14-17H2,1-2H3/t19-,20+,22+,23+,24+,25-/m1/s1","InChIKey":"MJFILOOWSQFBDE-IOIYHLTJSA-N","Average Mass":333.539,"Monoisotopic Mass":333.25823}
{"CAS":"12036-21-4","Substance Name":"Vanadium oxide (VO2)","IUPAC Name":"Bis(oxido)vanadium","Molecular Formula":"O2V","SMILES":"O=[V]=O","InChI":"InChI=1S/2O.V","InChIKey":"GRUMUEUJTSXQOI-UHFFFAOYSA-N","Average Mass":82.94,"Monoisotopic Mass":82.93379}
{"CAS":"62055-05-4","Substance Name":"5-Hydroxy-5-iminonorvaline--(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate (1/1)","IUPAC Name":"5-Hydroxy-5-imino-L-norvaline--(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate (1/1)","Molecular Formula":"C13H20N3O9P","SMILES":"[H][C@](N)(CCC(O)=N)C(O)=O.CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1","InChI":"InChI=1S/C8H10NO6P.C5H10N2O3/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;6-3(5(9)10)1-2-4(7)8/h2-3,11H,4H2,1H3,(H2,12,13,14);3H,1-2,6H2,(H2,7,8)(H,9,10)/t;3-/m.0/s1","InChIKey":"BCARVEADLDZBJT-HVDRVSQOSA-N","Average Mass":393.289,"Monoisotopic Mass":393.09372}
{"CAS":"453562-69-1","Substance Name":"Motesanib","IUPAC Name":"N-(3,3-Dimethyl-2,3-dihydro-1H-indol-6-yl)-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide","Molecular Formula":"C22H23N5O","SMILES":"CC1(C)CNC2=C1C=CC(NC(=O)C1=C(NCC3=CC=NC=C3)N=CC=C1)=C2","InChI":"InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)","InChIKey":"RAHBGWKEPAQNFF-UHFFFAOYSA-N","Average Mass":373.46,"Monoisotopic Mass":373.19026}
{"CAS":"18323-44-9","Substance Name":"Clindamycin","IUPAC Name":"Methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside","Molecular Formula":"C18H33ClN2O5S","SMILES":"CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1","InChIKey":"KDLRVYVGXIQJDK-AWPVFWJPSA-N","Average Mass":424.98,"Monoisotopic Mass":424.17987}
{"CAS":"796963-91-2","Substance Name":"L-alpha-Lysophosphatidylinositol sodium salt","Molecular Formula":"C25H48NaO12P","SMILES":"[Na+].CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C25H49O12P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32;/h18,20-26,28-32H,2-17H2,1H3,(H,33,34);/q;+1/p-1/t18-,20-,21-,22+,23-,24-,25-;/m1./s1","InChIKey":"CPTWBHNULFRGAT-OGIGPNSJSA-M","Average Mass":594.611,"Monoisotopic Mass":594.27811}
{"CAS":"217-59-4","Substance Name":"Triphenylene","IUPAC Name":"Triphenylene","Molecular Formula":"C18H12","SMILES":"C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21","InChI":"InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H","InChIKey":"SLGBZMMZGDRARJ-UHFFFAOYSA-N","Average Mass":228.294,"Monoisotopic Mass":228.0939}
{"CAS":"12034-12-7","Substance Name":"Sodium superoxide","Molecular Formula":"NaO2","SMILES":"[Na+].O=O","InChI":"InChI=1S/Na.O2/c;1-2/q+1;","InChIKey":"ZBNMBCAMIKHDAA-UHFFFAOYSA-N","Average Mass":54.987,"Monoisotopic Mass":54.97905}
{"CAS":"2312-35-8","Substance Name":"Propargite","IUPAC Name":"2-(4-tert-Butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite","Molecular Formula":"C19H26O4S","SMILES":"CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1","InChI":"InChI=1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3","InChIKey":"ZYHMJXZULPZUED-UHFFFAOYSA-N","Average Mass":350.47,"Monoisotopic Mass":350.15518}
{"CAS":"1401066-79-2","Substance Name":"BMS-906024","IUPAC Name":"(2R,3S)-N~1~-[(3S)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide","Molecular Formula":"C26H26F6N4O3","SMILES":"CN1C2=CC=CC=C2C(=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1","InChIKey":"AYOUDDAETNMCBW-GSHUGGBRSA-N","Average Mass":556.509,"Monoisotopic Mass":556.19091}
{"CAS":"820957-38-8","Substance Name":"Retosiban","IUPAC Name":"(3R,6R)-6-[(2S)-Butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(morpholin-4-yl)-2-oxoethyl]piperazine-2,5-dione","Molecular Formula":"C27H34N4O5","SMILES":"CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)C2=COC(C)=N2)C(=O)[C@H](NC1=O)C1CC2=CC=CC=C2C1","InChI":"InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1","InChIKey":"PLVGDGRBPMVYPB-FDUHJNRSSA-N","Average Mass":494.592,"Monoisotopic Mass":494.25292}
{"CAS":"337962-93-3","Substance Name":"2-[[1-[(5-Ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]pentanoic acid","IUPAC Name":"2-({1-[(5-Ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid","Molecular Formula":"C16H25N3O3S","SMILES":"CCCC(CC1(CCCC1)C(=O)NC1=NN=C(CC)S1)C(O)=O","InChI":"InChI=1/C16H25N3O3S/c1-3-7-11(13(20)21)10-16(8-5-6-9-16)14(22)17-15-19-18-12(4-2)23-15/h11H,3-10H2,1-2H3,(H,20,21)(H,17,19,22)","InChIKey":"FWXXCSISWQQOGS-UHFFFAOYSA-N","Average Mass":339.45,"Monoisotopic Mass":339.16166}
{"CAS":"495-20-5","Substance Name":"Conhydrine","IUPAC Name":"(1R)-1-[(2S)-Piperidin-2-yl]propan-1-ol","Molecular Formula":"C8H17NO","SMILES":"[H][C@]1(CCCCN1)[C@H](O)CC","InChI":"InChI=1S/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/t7-,8+/m0/s1","InChIKey":"VCCAAURNBULZRR-JGVFFNPUSA-N","Average Mass":143.23,"Monoisotopic Mass":143.13101}
{"CAS":"6750-60-3","Substance Name":"1h-cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, [1ar-(1aalpha,4aalpha,7beta,7abeta,7balpha)]-","IUPAC Name":"(1aR,4aR,7S,7aS)-1,1,7-Trimethyl-4-methylidenedecahydro-1H-cyclopropa[e]azulen-7-ol","Molecular Formula":"C15H24O","SMILES":"CC1(C)[C@@H]2CCC(=C)[C@@H]3CC[C@](C)(O)[C@@H]3[C@H]12","InChI":"InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,15-/m0/s1","InChIKey":"FRMCCTDTYSRUBE-ARUSPNSKSA-N","Average Mass":220.356,"Monoisotopic Mass":220.18272}
{"CAS":"1098-97-1","Substance Name":"Pyrithioxine","IUPAC Name":"5,5'-[Disulfanediylbis(methylene)]bis[4-(hydroxymethyl)-2-methylpyridin-3-ol]","Molecular Formula":"C16H20N2O4S2","SMILES":"CC1=C(O)C(CO)=C(CSSCC2=C(CO)C(O)=C(C)N=C2)C=N1","InChI":"InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3","InChIKey":"SIXLXDIJGIWWFU-UHFFFAOYSA-N","Average Mass":368.47,"Monoisotopic Mass":368.08645}
{"CAS":"18416-85-8","Substance Name":"Lombricine","IUPAC Name":"O-[{2-[(Diaminomethylidene)amino]ethoxy}(hydroxy)phosphoryl]-L-serine","Molecular Formula":"C6H15N4O6P","SMILES":"N[C@@H](COP(O)(=O)OCCN=C(N)N)C(O)=O","InChI":"InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1","InChIKey":"GSDBGCKBBJVPNC-BYPYZUCNSA-N","Average Mass":270.182,"Monoisotopic Mass":270.07292}
{"CAS":"150-78-7","Substance Name":"Hydroquinone dimethyl ether","IUPAC Name":"1,4-Dimethoxybenzene","Molecular Formula":"C8H10O2","SMILES":"COC1=CC=C(OC)C=C1","InChI":"InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3","InChIKey":"OHBQPCCCRFSCAX-UHFFFAOYSA-N","Average Mass":138.166,"Monoisotopic Mass":138.06808}
{"CAS":"NOCAS_1030160","Substance Name":"Pachyphyllone","Molecular Formula":"C20H28O3","SMILES":"[H][C@@]12CC[C@]34OC[C@@]1(CCCC2(C)C)C3=C(O)C(=O)C(=C4)C(C)C","InChI":"InChI=1/C20H28O3/c1-12(2)13-10-20-9-6-14-18(3,4)7-5-8-19(14,11-23-20)17(20)16(22)15(13)21/h10,12,14,22H,5-9,11H2,1-4H3/t14-,19+,20+/s2","InChIKey":"UXYAZXBEJDOGCG-VIRGBGAZNA-N","Average Mass":316.441,"Monoisotopic Mass":316.20385}
{"CAS":"15584-04-0","Substance Name":"Arsenate","IUPAC Name":"Arsorate","Molecular Formula":"AsO4","SMILES":"[O-][As]([O-])([O-])=O","InChI":"InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3","InChIKey":"DJHGAFSJWGLOIV-UHFFFAOYSA-K","Average Mass":138.919,"Monoisotopic Mass":138.9029}
{"CAS":"252977-51-8","Substance Name":"7-(1,1-Dimethylethyl)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(2-fluorophenyl)-1,2,4-triazolo[4,3-b]pyridazine","IUPAC Name":"7-tert-Butyl-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(2-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazine","Molecular Formula":"C20H22FN7O","SMILES":"CCN1N=CN=C1COC1=NN2C(C=C1C(C)(C)C)=NN=C2C1=CC=CC=C1F","InChI":"InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3","InChIKey":"QKIWQBLNTSQOLY-UHFFFAOYSA-N","Average Mass":395.442,"Monoisotopic Mass":395.18699}
{"CAS":"108-85-0","Substance Name":"Bromocyclohexane","IUPAC Name":"Bromocyclohexane","Molecular Formula":"C6H11Br","SMILES":"BrC1CCCCC1","InChI":"InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2","InChIKey":"AQNQQHJNRPDOQV-UHFFFAOYSA-N","Average Mass":163.058,"Monoisotopic Mass":162.00441}
{"CAS":"12402-95-8","Substance Name":"Carborane"}
{"CAS":"209481-20-9","Substance Name":"5-Chloro-N-(4-methoxy-3-(1-piperazinyl)phenyl)-3-methylbenzo(b)thiophene-2-sulfonamide","Molecular Formula":"C20H22ClN3O3S2","SMILES":"COC1=C(C=C(NS(=O)(=O)C2=C(C)C3=C(S2)C=CC(Cl)=C3)C=C1)N1CCNCC1","InChI":"InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3","InChIKey":"LOCQRDBFWSXQQI-UHFFFAOYSA-N","Average Mass":451.98,"Monoisotopic Mass":451.07911}
{"CAS":"679-84-5","Substance Name":"2,2,3,3-Tetrafluoropropyl bromide","IUPAC Name":"3-Bromo-1,1,2,2-tetrafluoropropane","Molecular Formula":"C3H3BrF4","SMILES":"FC(F)C(F)(F)CBr","InChI":"InChI=1S/C3H3BrF4/c4-1-3(7,8)2(5)6/h2H,1H2","InChIKey":"YVWGMAFXEJHFRO-UHFFFAOYSA-N","Average Mass":194.955,"Monoisotopic Mass":193.93543}
{"CAS":"10042-59-8","Substance Name":"2-Propyl-1-heptanol","IUPAC Name":"2-Propylheptan-1-ol","Molecular Formula":"C10H22O","SMILES":"CCCCCC(CO)CCC","InChI":"InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3","InChIKey":"YLQLIQIAXYRMDL-UHFFFAOYSA-N","Average Mass":158.285,"Monoisotopic Mass":158.16707}
{"CAS":"32988-50-4","Substance Name":"Viomycin","IUPAC Name":"(3S)-3,6-Diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R,6S)-2-amino-6-hydroxy-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazac\nyclohexadecan-15-yl]hexanamide","Molecular Formula":"C25H43N13O10","SMILES":"NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)=C\\NC(N)=O)[C@H]1C[C@H](O)N=C(N)N1","InChI":"InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1","InChIKey":"GXFAIFRPOKBQRV-GHXCTMGLSA-N","Average Mass":685.7,"Monoisotopic Mass":685.32559}
{"CAS":"814-49-3","Substance Name":"Diethyl phosphorochloridate","IUPAC Name":"Diethyl phosphorochloridate","Molecular Formula":"C4H10ClO3P","SMILES":"CCOP(Cl)(=O)OCC","InChI":"InChI=1S/C4H10ClO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3","InChIKey":"LGTLXDJOAJDFLR-UHFFFAOYSA-N","Average Mass":172.54,"Monoisotopic Mass":172.00561}
{"CAS":"121649-01-2","Substance Name":"1-[4-(2-Fluoroethyl)-2,5-dimethoxyphenyl]-2-propanamine","IUPAC Name":"1-[4-(2-Fluoroethyl)-2,5-dimethoxyphenyl]propan-2-amine","Molecular Formula":"C13H20FNO2","SMILES":"COC1=CC(CC(C)N)=C(OC)C=C1CCF","InChI":"InChI=1/C13H20FNO2/c1-9(15)6-11-8-12(16-2)10(4-5-14)7-13(11)17-3/h7-9H,4-6,15H2,1-3H3","InChIKey":"QLENKWFQUHHBKZ-UHFFFAOYSA-N","Average Mass":241.306,"Monoisotopic Mass":241.14781}
{"CAS":"481-06-1","Substance Name":"alpha-Santonin","IUPAC Name":"(3S,3aS,5aS,9bS)-3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione","Molecular Formula":"C15H18O3","SMILES":"C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(C)=C3[C@H]2OC1=O","InChI":"InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1","InChIKey":"XJHDMGJURBVLLE-BOCCBSBMSA-N","Average Mass":246.306,"Monoisotopic Mass":246.12559}
{"CAS":"75164-75-9","Substance Name":"4,6-dioxohept-2-enedioic acid","IUPAC Name":"4,6-Dioxohept-2-enedioic acid","Molecular Formula":"C7H6O6","SMILES":"OC(=O)C=CC(=O)CC(=O)C(O)=O","InChI":"InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)","InChIKey":"AZCFLHZUFANAOR-UHFFFAOYSA-N","Average Mass":186.119,"Monoisotopic Mass":186.01644}
{"CAS":"555-66-8","Substance Name":"[6]-Shogaol","IUPAC Name":"1-(4-Hydroxy-3-methoxyphenyl)dec-4-en-3-one","Molecular Formula":"C17H24O3","SMILES":"CCCCCC=CC(=O)CCC1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3","InChIKey":"OQWKEEOHDMUXEO-UHFFFAOYSA-N","Average Mass":276.376,"Monoisotopic Mass":276.17255}
{"CAS":"29053-27-8","Substance Name":"Meseclazone","IUPAC Name":"7-Chloro-2-methyl-3,3a-dihydro-2H,9H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one","Molecular Formula":"C11H10ClNO3","SMILES":"CC1CC2OC3=CC=C(Cl)C=C3C(=O)N2O1","InChI":"InChI=1/C11H10ClNO3/c1-6-4-10-13(16-6)11(14)8-5-7(12)2-3-9(8)15-10/h2-3,5-6,10H,4H2,1H3","InChIKey":"OJGJQQNLRVNIKE-UHFFFAOYSA-N","Average Mass":239.66,"Monoisotopic Mass":239.03492}
{"CAS":"110-21-4","Substance Name":"Biurea","IUPAC Name":"Hydrazine-1,2-dicarboxamide","Molecular Formula":"C2H6N4O2","SMILES":"NC(=O)NNC(N)=O","InChI":"InChI=1S/C2H6N4O2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)","InChIKey":"ULUZGMIUTMRARO-UHFFFAOYSA-N","Average Mass":118.096,"Monoisotopic Mass":118.04908}
{"CAS":"177708-09-7","Substance Name":"5-[3-(Phenylmethoxy)propyl]-1H-imidazole","IUPAC Name":"5-[3-(Benzyloxy)propyl]-1H-imidazole","Molecular Formula":"C13H16N2O","SMILES":"C(COCC1=CC=CC=C1)CC1=CN=CN1","InChI":"InChI=1S/C13H16N2O/c1-2-5-12(6-3-1)10-16-8-4-7-13-9-14-11-15-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,14,15)","InChIKey":"WNWALBVQAAIULR-UHFFFAOYSA-N","Average Mass":216.284,"Monoisotopic Mass":216.12626}
{"CAS":"144796-96-3","Substance Name":"(E)-N~6~-(4-Amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-ylidene)-L-lysine","IUPAC Name":"(E)-N~6~-(4-Amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-ylidene)-L-lysine","Molecular Formula":"C15H25N5O6","SMILES":"N[C@@H](CCCC\\N=C1/N=C(N)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C15H25N5O6/c16-8(14(24)25)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(23)11(22)9(7-21)26-13/h4,6,8-9,11-13,21-23H,1-3,5,7,16H2,(H,24,25)(H2,17,18,19)/t8-,9+,11+,12+,13+/m0/s1","InChIKey":"MDWUIKMWKDMPDE-IINAIABHSA-N","Average Mass":371.394,"Monoisotopic Mass":371.18048}
{"CAS":"124351-85-5","Substance Name":"Incadronic acid","IUPAC Name":"[(Cycloheptylamino)methylene]bis(phosphonic acid)","Molecular Formula":"C8H19NO6P2","SMILES":"OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O","InChI":"InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)","InChIKey":"LWRDQHOZTAOILO-UHFFFAOYSA-N","Average Mass":287.189,"Monoisotopic Mass":287.06876}
{"CAS":"262-76-0","Substance Name":"Corrin","IUPAC Name":"(6Z,11Z,16Z)-20,21,22,23-Tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5(23),6,10(22),11,15(21),16-hexaene","Molecular Formula":"C19H22N4","SMILES":"C1C\\C2=C\\C3=N\\C(\\CC3)=C/C3=N/C(/CC3)=C\\C3=NC(CC3)C1N2","InChI":"InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-19,22H,1-8H2/b12-9-,15-11-,16-10-","InChIKey":"WUPRCGRRQUZFAB-DEGKJRJSSA-N","Average Mass":306.413,"Monoisotopic Mass":306.18445}
{"CAS":"107-68-6","Substance Name":"N-Methyltaurine","IUPAC Name":"2-(Methylamino)ethane-1-sulfonic acid","Molecular Formula":"C3H9NO3S","SMILES":"CNCCS(O)(=O)=O","InChI":"InChI=1S/C3H9NO3S/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)","InChIKey":"SUZRRICLUFMAQD-UHFFFAOYSA-N","Average Mass":139.17,"Monoisotopic Mass":139.03031}
{"CAS":"614-45-9","Substance Name":"tert-Butyl perbenzoate","IUPAC Name":"tert-Butyl benzenecarboperoxoate","Molecular Formula":"C11H14O3","SMILES":"CC(C)(C)OOC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3","InChIKey":"GJBRNHKUVLOCEB-UHFFFAOYSA-N","Average Mass":194.23,"Monoisotopic Mass":194.09429}
{"CAS":"301836-41-9","Substance Name":"SB-431542","IUPAC Name":"4-[4-(2H-1,3-Benzodioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide","Molecular Formula":"C22H16N4O3","SMILES":"NC(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=CC=N1)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)","InChIKey":"FHYUGAJXYORMHI-UHFFFAOYSA-N","Average Mass":384.395,"Monoisotopic Mass":384.12224}
{"CAS":"636-01-1","Substance Name":"2,5-Dihydroxycinnamic acid","Molecular Formula":"C9H8O4","SMILES":"OC(=O)\\C=C\\C1=C(O)C=CC(O)=C1","InChI":"InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-1+","InChIKey":"JXIPYOZBOMUUCA-DAFODLJHSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"12778-32-4","Substance Name":"beta-Bungarotoxin","IUPAC Name":"2-{[(1S,3S,4aR,5aS,6aR,9aS,10aR,11aS,12aR,13R,14aS,15aR,16aS,20aR,21aS,22aR,23aS,25aR,26aS,27aR,28aS,29aR,30aS)-1-Hydroxy-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a\n,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano[2'\n'''',3''''':5'''',6'''']pyrano[2'''',3'''':6''',7''']oxepino[2''',3''':6'',7'']oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-g]oxocin-3-yl]methyl}prop-2-enal (non-preferred name)","Molecular Formula":"C50H70O14","SMILES":"[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])[C@]3([H])O[C@]4([H])C([H])=C([H])C([H])([H])[C@@]5(O[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8([H])[C@@]([H])(O[C@]9([H])C([H])([H])[C@@]%10(O[C@]%11([H])C(=C([H])C(=O)O[C@@]%11([H])C([H])([H])[C@@]%10([H])O[C@@]9([H])C([H])([H])[C@@]8([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@@]4([H])C([H])([H])[C@@]3([H])O[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])=O","InChI":"InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1","InChIKey":"LYTCVQQGCSNFJU-PJLYXUTNSA-N","Average Mass":895.096,"Monoisotopic Mass":894.47656}
{"CAS":"520-45-6","Substance Name":"Dehydroacetic acid","IUPAC Name":"3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione","Molecular Formula":"C8H8O4","SMILES":"CC(=O)C1C(=O)OC(C)=CC1=O","InChI":"InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3","InChIKey":"PGRHXDWITVMQBC-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"5815-08-7","Substance Name":"tert-Butoxy bis(dimethylamino)methane","IUPAC Name":"1-tert-Butoxy-N,N,N',N'-tetramethylmethanediamine","Molecular Formula":"C9H22N2O","SMILES":"CN(C)C(OC(C)(C)C)N(C)C","InChI":"InChI=1S/C9H22N2O/c1-9(2,3)12-8(10(4)5)11(6)7/h8H,1-7H3","InChIKey":"HXRAMSFGUAOAJR-UHFFFAOYSA-N","Average Mass":174.288,"Monoisotopic Mass":174.17321}
{"CAS":"98603-84-0","Substance Name":"3′-Sialyl-Lewis X","IUPAC Name":"5-Acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucose","Molecular Formula":"C31H52N2O23","SMILES":"[H][C@@]1(O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)CO)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1","InChIKey":"LAQPKDLYOBZWBT-NYLDSJSYSA-N","Average Mass":820.748,"Monoisotopic Mass":820.29609}
{"CAS":"147536-97-8","Substance Name":"Bosentan","IUPAC Name":"4-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide","Molecular Formula":"C27H29N5O6S","SMILES":"COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1","InChI":"InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)","InChIKey":"GJPICJJJRGTNOD-UHFFFAOYSA-N","Average Mass":551.62,"Monoisotopic Mass":551.18385}
{"CAS":"1071564-47-0","Substance Name":"Propylphenidate","Molecular Formula":"C16H23NO2","SMILES":"CCCOC(=O)C(C1CCCCN1)C1=CC=CC=C1","InChI":"InChI=1/C16H23NO2/c1-2-12-19-16(18)15(13-8-4-3-5-9-13)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3","InChIKey":"PRMWWEANNQSWAR-UHFFFAOYNA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"1210-56-6","Substance Name":"1-Methyl-6-methoxy-1,2,3,4-tetrahydro-2-carboline","IUPAC Name":"6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole","Molecular Formula":"C13H16N2O","SMILES":"COC1=CC2=C(NC3=C2CCNC3C)C=C1","InChI":"InChI=1/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","InChIKey":"RDUORFDQRFHYBF-UHFFFAOYSA-N","Average Mass":216.284,"Monoisotopic Mass":216.12626}
{"CAS":"71617-10-2","Substance Name":"Amiloxate","IUPAC Name":"3-Methylbutyl 3-(4-methoxyphenyl)prop-2-enoate","Molecular Formula":"C15H20O3","SMILES":"COC1=CC=C(C=CC(=O)OCCC(C)C)C=C1","InChI":"InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3","InChIKey":"UBNYRXMKIIGMKK-UHFFFAOYSA-N","Average Mass":248.322,"Monoisotopic Mass":248.14124}
{"CAS":"24645-86-1","Substance Name":"Einsteinium(III) chloride","Molecular Formula":"Cl3Es","SMILES":"[Cl-].[Cl-].[Cl-].[Es+3]","InChI":"InChI=1S/3ClH.Es/h3*1H;/q;;;+3/p-3","InChIKey":"OZEJMSZTICGSHJ-UHFFFAOYSA-K","Average Mass":358.35,"Monoisotopic Mass":356.907}
{"CAS":"752958-88-6","Substance Name":"Cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C20H27NO2","SMILES":"[H][C@@]12CC[C@]([H])(N1C)[C@@]([H])(C(=O)OC1CCC1)[C@]([H])(C2)C1=CC=C(C)C=C1","InChI":"InChI=1S/C20H27NO2/c1-13-6-8-14(9-7-13)17-12-15-10-11-18(21(15)2)19(17)20(22)23-16-4-3-5-16/h6-9,15-19H,3-5,10-12H2,1-2H3/t15-,17+,18+,19-/m0/s1","InChIKey":"LBLVIDUIWXYVNG-AITUJVMLSA-N","Average Mass":313.441,"Monoisotopic Mass":313.20418}
{"CAS":"36309-01-0","Substance Name":"Dimemorfan","Molecular Formula":"C18H25N","SMILES":"CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(C)C=C31","InChIKey":"KBEZZLAAKIIPFK-NJAFHUGGSA-N","Average Mass":255.405,"Monoisotopic Mass":255.1987}
{"CAS":"540-73-8","Substance Name":"1,2-Dimethylhydrazine","IUPAC Name":"1,2-Dimethylhydrazine","Molecular Formula":"C2H8N2","SMILES":"CNNC","InChI":"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3","InChIKey":"DIIIISSCIXVANO-UHFFFAOYSA-N","Average Mass":60.1,"Monoisotopic Mass":60.06875}
{"CAS":"88-05-1","Substance Name":"2,4,6-Trimethylaniline","IUPAC Name":"2,4,6-Trimethylaniline","Molecular Formula":"C9H13N","SMILES":"CC1=CC(C)=C(N)C(C)=C1","InChI":"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3","InChIKey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","Average Mass":135.21,"Monoisotopic Mass":135.1048}
{"CAS":"56354-06-4","Substance Name":"11-Nor-9-carboxy-delta-9-tetrahydrocannabinol","IUPAC Name":"(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-9-carboxylic acid","Molecular Formula":"C21H28O4","SMILES":"CCCCCC1=CC(O)=C2[C@@H]3C=C(CC[C@H]3C(C)(C)OC2=C1)C(O)=O","InChI":"InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1","InChIKey":"YOVRGSHRZRJTLZ-HZPDHXFCSA-N","Average Mass":344.451,"Monoisotopic Mass":344.19876}
{"CAS":"689293-68-3","Substance Name":"Ceftolozane","Molecular Formula":"C23H30N12O8S2","SMILES":"[H][C@]12SCC(C[N+]3=CC(NC(=O)NCCN)=C(N)N3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\C1=NSC(N)=N1)C([O-])=O","InChI":"InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,18-/m1/s1","InChIKey":"JHFNIHVVXRKLEF-DCZLAGFPSA-N","Average Mass":666.69,"Monoisotopic Mass":666.1751}
{"CAS":"462-20-4","Substance Name":"6,8-Dihydrothioctic acid","IUPAC Name":"6,8-Bis(sulfanyl)octanoic acid","Molecular Formula":"C8H16O2S2","SMILES":"OC(=O)CCCCC(S)CCS","InChI":"InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)","InChIKey":"IZFHEQBZOYJLPK-UHFFFAOYSA-N","Average Mass":208.33,"Monoisotopic Mass":208.05917}
{"CAS":"17497-85-7","Substance Name":"Tribromoisocyanuric acid","IUPAC Name":"1,3,5-Tribromo-1,3,5-triazinane-2,4,6-trione","Molecular Formula":"C3Br3N3O3","SMILES":"BrN1C(=O)N(Br)C(=O)N(Br)C1=O","InChI":"InChI=1S/C3Br3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11","InChIKey":"ZKWDCFPLNQTHSH-UHFFFAOYSA-N","Average Mass":365.763,"Monoisotopic Mass":362.74898}
{"CAS":"13870-29-6","Substance Name":"Disulfuric acid, sodium salt (1:2)","IUPAC Name":"Disodium disulfate","Molecular Formula":"Na2O7S2","SMILES":"[Na+].[Na+].[O-]S(=O)(=O)OS([O-])(=O)=O","InChI":"InChI=1S/2Na.H2O7S2/c;;1-8(2,3)7-9(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2","InChIKey":"JXAZAUKOWVKTLO-UHFFFAOYSA-L","Average Mass":222.09,"Monoisotopic Mass":221.88808}
{"CAS":"309-88-6","Substance Name":"N,N-Diethyl-2H-perfluoropropanamine","IUPAC Name":"N,N-Diethyl-1,1,2,3,3,3-hexafluoropropan-1-amine","Molecular Formula":"C7H11F6N","SMILES":"CCN(CC)C(F)(F)C(F)C(F)(F)F","InChI":"InChI=1S/C7H11F6N/c1-3-14(4-2)7(12,13)5(8)6(9,10)11/h5H,3-4H2,1-2H3","InChIKey":"BNTFCVMJHBNJAR-UHFFFAOYSA-N","Average Mass":223.162,"Monoisotopic Mass":223.07957}
{"CAS":"1203586-72-4","Substance Name":"Cyclotraxin B","Molecular Formula":"C48H73N13O17S3","SMILES":"[H]N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O)C(O)=O","InChI":"InChI=1S/C48H73N13O17S3/c1-24(62)39-46(75)58-28(6-3-4-15-49)43(72)56-29(12-13-38(67)68)41(70)52-21-37(66)55-33(48(77)78)23-81-80-22-27(50)40(69)59-32(19-35(51)64)47(76)61-16-5-7-34(61)45(74)57-30(14-17-79-2)42(71)53-20-36(65)54-31(44(73)60-39)18-25-8-10-26(63)11-9-25/h8-11,24,27-34,39,62-63H,3-7,12-23,49-50H2,1-2H3,(H2,51,64)(H,52,70)(H,53,71)(H,54,65)(H,55,66)(H,56,72)(H,57,74)(H,58,75)(H,59,69)(H,60,73)(H,67,68)(H,77,78)/t24-,27+,28+,29+,30+,31+,32+,33+,34+,39+/m1/s1","InChIKey":"JLBMMJHZUYBFGX-ZHTCEXBHSA-N","Average Mass":1200.37,"Monoisotopic Mass":1199.44095}
{"CAS":"69049-73-6","Substance Name":"Nedocromil","IUPAC Name":"9-Ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid","Molecular Formula":"C19H17NO7","SMILES":"CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)","InChIKey":"RQTOOFIXOKYGAN-UHFFFAOYSA-N","Average Mass":371.345,"Monoisotopic Mass":371.1005}
{"CAS":"1317-34-6","Substance Name":"Manganese sesquioxide","IUPAC Name":"Manganese(3+) oxide (2/3)","Molecular Formula":"Mn2O3","SMILES":"[O--].[O--].[O--].[Mn+3].[Mn+3]","InChI":"InChI=1S/2Mn.3O/q2*+3;3*-2","InChIKey":"TYTHZVVGVFAQHF-UHFFFAOYSA-N","Average Mass":157.873,"Monoisotopic Mass":157.86083}
{"CAS":"2056-98-6","Substance Name":"2′-Deoxycytidine 5′-(tetrahydrogen triphosphate)","IUPAC Name":"2'-Deoxycytidine 5'-(tetrahydrogen triphosphate)","Molecular Formula":"C9H16N3O13P3","SMILES":"[H][C@@]1(C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1)N1C=CC(N)=NC1=O","InChI":"InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","InChIKey":"RGWHQCVHVJXOKC-SHYZEUOFSA-N","Average Mass":467.156,"Monoisotopic Mass":466.9896}
{"CAS":"24719-13-9","Substance Name":"Arsenic acid (H3AsO4) triammonium salt","IUPAC Name":"Arsoric acid--ammonia (1/3)","Molecular Formula":"AsH12N3O4","SMILES":"N.N.N.O[As](O)(O)=O","InChI":"InChI=1S/AsH3O4.3H3N/c2-1(3,4)5;;;/h(H3,2,3,4,5);3*1H3","InChIKey":"SNSGFXVMSAYXTC-UHFFFAOYSA-N","Average Mass":193.035,"Monoisotopic Mass":193.00438}
{"CAS":"13465-98-0","Substance Name":"Sulfurous acid, silver(1+) salt (1:2)","IUPAC Name":"Disilver(1+) sulfite","Molecular Formula":"Ag2O3S","SMILES":"[Ag+].[Ag+].[O-]S([O-])=O","InChI":"InChI=1S/2Ag.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2","InChIKey":"WYCFMBAHFPUBDS-UHFFFAOYSA-L","Average Mass":295.79,"Monoisotopic Mass":293.767}
{"CAS":"10457-90-6","Substance Name":"Bromperidol","IUPAC Name":"4-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one","Molecular Formula":"C21H23BrFNO2","SMILES":"OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2","InChIKey":"RKLNONIVDFXQRX-UHFFFAOYSA-N","Average Mass":420.322,"Monoisotopic Mass":419.08962}
{"CAS":"1867-73-8","Substance Name":"N-Methyladenosine","IUPAC Name":"N-Methyladenosine","Molecular Formula":"C11H15N5O4","SMILES":"CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1","InChIKey":"VQAYFKKCNSOZKM-IOSLPCCCSA-N","Average Mass":281.272,"Monoisotopic Mass":281.1124}
{"CAS":"128-03-0","Substance Name":"Potassium dimethyldithiocarbamate","IUPAC Name":"Potassium dimethylcarbamodithioate","Molecular Formula":"C3H6KNS2","SMILES":"[K+].CN(C)C([S-])=S","InChI":"InChI=1S/C3H7NS2.K/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1","InChIKey":"TVPFLPJBESCUKI-UHFFFAOYSA-M","Average Mass":159.31,"Monoisotopic Mass":158.95787}
{"CAS":"329-97-5","Substance Name":"N,N,N-Trimethyl(phenyl)methanaminium fluoride","Molecular Formula":"C10H16FN","SMILES":"[F-].C[N+](C)(C)CC1=CC=CC=C1","InChI":"InChI=1S/C10H16N.FH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1","InChIKey":"KFSZGBHNIHLIAA-UHFFFAOYSA-M","Average Mass":169.243,"Monoisotopic Mass":169.12668}
{"CAS":"6493-05-6","Substance Name":"3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-Purine-2,6-dione","IUPAC Name":"3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C13H18N4O3","SMILES":"CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C","InChI":"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3","InChIKey":"BYPFEZZEUUWMEJ-UHFFFAOYSA-N","Average Mass":278.312,"Monoisotopic Mass":278.13789}
{"CAS":"96316-00-6","Substance Name":"Metaphit","IUPAC Name":"1-[1-(3-Isothiocyanatophenyl)cyclohexyl]piperidine","Molecular Formula":"C18H24N2S","SMILES":"S=C=NC1=CC=CC(=C1)C1(CCCCC1)N1CCCCC1","InChI":"InChI=1S/C18H24N2S/c21-15-19-17-9-7-8-16(14-17)18(10-3-1-4-11-18)20-12-5-2-6-13-20/h7-9,14H,1-6,10-13H2","InChIKey":"FGSGBQAQSPSRJK-UHFFFAOYSA-N","Average Mass":300.46,"Monoisotopic Mass":300.16602}
{"CAS":"14059-33-7","Substance Name":"Bismuth vanadate(V) (BiVO4)","IUPAC Name":"Bismuth(3+) tetraoxidovanadate(3-)","Molecular Formula":"BiO4V","SMILES":"[Bi+3].[O-][V]([O-])([O-])=O","InChI":"InChI=1S/Bi.4O.V/q+3;;3*-1;","InChIKey":"YNOWMDYNXXVJMC-UHFFFAOYSA-N","Average Mass":323.918,"Monoisotopic Mass":323.90402}
{"CAS":"550-45-8","Substance Name":"2-Methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carbaldehyde","IUPAC Name":"(1R,2S,5R)-2-Methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carbaldehyde","Molecular Formula":"C10H16O2","SMILES":"[H][C@](C)(C=O)[C@@]1([H])CC[C@]([H])(C)[C@@]1([H])C=O","InChI":"InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1","InChIKey":"HMCYXRFNNOPPPR-AXTSPUMRSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"13010-47-4","Substance Name":"Lomustine","IUPAC Name":"N-(2-Chloroethyl)-N'-cyclohexyl-N-nitrosourea","Molecular Formula":"C9H16ClN3O2","SMILES":"ClCCN(N=O)C(=O)NC1CCCCC1","InChI":"InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)","InChIKey":"GQYIWUVLTXOXAJ-UHFFFAOYSA-N","Average Mass":233.7,"Monoisotopic Mass":233.09311}
{"CAS":"50-48-6","Substance Name":"Amitriptyline","IUPAC Name":"3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine","Molecular Formula":"C20H23N","SMILES":"CN(C)CCC=C1C2=CC=CC=C2CCC2=C1C=CC=C2","InChI":"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3","InChIKey":"KRMDCWKBEZIMAB-UHFFFAOYSA-N","Average Mass":277.411,"Monoisotopic Mass":277.18305}
{"CAS":"50893-53-3","Substance Name":"1-Chloroethyl carbonochloridate","IUPAC Name":"1-Chloroethyl carbonochloridate","Molecular Formula":"C3H4Cl2O2","SMILES":"CC(Cl)OC(Cl)=O","InChI":"InChI=1S/C3H4Cl2O2/c1-2(4)7-3(5)6/h2H,1H3","InChIKey":"QOPVNWQGBQYBBP-UHFFFAOYSA-N","Average Mass":142.96,"Monoisotopic Mass":141.95883}
{"CAS":"541-57-1","Substance Name":"4-Hydroxyfuran-2(5H)-one","IUPAC Name":"4-Hydroxyfuran-2(5H)-one","Molecular Formula":"C4H4O3","SMILES":"OC1=CC(=O)OC1","InChI":"InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1,5H,2H2","InChIKey":"JZQBAGOECGRTSA-UHFFFAOYSA-N","Average Mass":100.073,"Monoisotopic Mass":100.01604}
{"CAS":"10117-38-1","Substance Name":"Potassium sulfite","IUPAC Name":"Dipotassium sulfite","Molecular Formula":"K2O3S","SMILES":"[K+].[K+].[O-]S([O-])=O","InChI":"InChI=1S/2K.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2","InChIKey":"BHZRJJOHZFYXTO-UHFFFAOYSA-L","Average Mass":158.25,"Monoisotopic Mass":157.88423}
{"CAS":"152657-84-6","Substance Name":"(E)-N-(17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6beta-yl)-3-(furan-3-yl)-N-methylprop-2-enamide","IUPAC Name":"(2E)-N-[17-(Cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]-3-(furan-3-yl)-N-methylprop-2-enamide","Molecular Formula":"C28H32N2O5","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@H](C4)[C@]1(O)CC[C@H]2N(C)C(=O)\\C=C\\C1=COC=C1","InChI":"InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1","InChIKey":"XGZZHZMWIXFATA-UEZBDDGYSA-N","Average Mass":476.573,"Monoisotopic Mass":476.23112}
{"CAS":"3689-24-5","Substance Name":"Sulfotepp","IUPAC Name":"O,O,O,O-Tetraethyl dithiodiphosphate","Molecular Formula":"C8H20O5P2S2","SMILES":"CCOP(=S)(OCC)OP(=S)(OCC)OCC","InChI":"InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3","InChIKey":"XIUROWKZWPIAIB-UHFFFAOYSA-N","Average Mass":322.31,"Monoisotopic Mass":322.02274}
{"CAS":"593-45-3","Substance Name":"Octadecane","IUPAC Name":"Octadecane","Molecular Formula":"C18H38","SMILES":"CCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3","InChIKey":"RZJRJXONCZWCBN-UHFFFAOYSA-N","Average Mass":254.502,"Monoisotopic Mass":254.29735}
{"CAS":"631-57-2","Substance Name":"2-Oxopropiononitrile","IUPAC Name":"Ethanoyl cyanide","Molecular Formula":"C3H3NO","SMILES":"CC(=O)C#N","InChI":"InChI=1S/C3H3NO/c1-3(5)2-4/h1H3","InChIKey":"QLDHWVVRQCGZLE-UHFFFAOYSA-N","Average Mass":69.063,"Monoisotopic Mass":69.02146}
{"CAS":"13698-49-2","Substance Name":"Delmadinone acetate","IUPAC Name":"6-Chloro-3,20-dioxopregna-1,4,6-trien-17-yl acetate","Molecular Formula":"C23H27ClO4","SMILES":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1","InChIKey":"CGBCCZZJVKUAMX-DFXBJWIESA-N","Average Mass":402.92,"Monoisotopic Mass":402.15979}
{"CAS":"30223-73-5","Substance Name":"2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine","IUPAC Name":"2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine","Molecular Formula":"C20H23N","SMILES":"CC=C1N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3","InChIKey":"AJRJPORIQGYFMT-UHFFFAOYSA-N","Average Mass":277.411,"Monoisotopic Mass":277.18305}
{"CAS":"53947-89-0","Substance Name":"2-[(8S,9R)-9-Hydroxy-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl beta-D-glucopyranoside","IUPAC Name":"2-[(8S,9R)-9-Hydroxy-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl beta-D-glucopyranoside","Molecular Formula":"C20H24O10","SMILES":"CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC2=C([C@H]1O)C1=C(C=C2)C=CC(=O)O1","InChI":"InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1","InChIKey":"ALEQYOXVXJKFOM-KTZZUYPUSA-N","Average Mass":424.402,"Monoisotopic Mass":424.13695}
{"CAS":"119-58-4","Substance Name":"4,4'-Bis(dimethylamino)benzhydrol","IUPAC Name":"Bis[4-(dimethylamino)phenyl]methanol","Molecular Formula":"C17H22N2O","SMILES":"CN(C)C1=CC=C(C=C1)C(O)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C17H22N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12,17,20H,1-4H3","InChIKey":"YLZSIUVOIFJGQZ-UHFFFAOYSA-N","Average Mass":270.376,"Monoisotopic Mass":270.17321}
{"CAS":"25848-68-4","Substance Name":"7alpha-Hydroxyepiandrosterone","Molecular Formula":"C19H30O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@H]1[C@@]2([H])[C@H](O)C[C@H]2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1","InChIKey":"VFPMCLQMAUVEHD-KMQZSKAMSA-N","Average Mass":306.446,"Monoisotopic Mass":306.21949}
{"CAS":"47082-97-3","Substance Name":"1-(tert-Butylamino)-3-(o-(2-propynyloxy)phenoxy)-2-propanol","IUPAC Name":"1-(tert-Butylamino)-3-{2-[(prop-2-yn-1-yl)oxy]phenoxy}propan-2-ol","Molecular Formula":"C16H23NO3","SMILES":"CC(C)(C)NCC(O)COC1=C(OCC#C)C=CC=C1","InChI":"InChI=1/C16H23NO3/c1-5-10-19-14-8-6-7-9-15(14)20-12-13(18)11-17-16(2,3)4/h1,6-9,13,17-18H,10-12H2,2-4H3","InChIKey":"UFNAECVCKNHAKN-UHFFFAOYSA-N","Average Mass":277.364,"Monoisotopic Mass":277.16779}
{"CAS":"23412-45-5","Substance Name":"Molybdenum tetrafluoride","IUPAC Name":"Molybdenum(4+) tetrafluoride","Molecular Formula":"F4Mo","SMILES":"F[Mo](F)(F)F","InChI":"InChI=1S/4FH.Mo/h4*1H;/q;;;;+4/p-4","InChIKey":"LNDHQUDDOUZKQV-UHFFFAOYSA-J","Average Mass":171.94,"Monoisotopic Mass":173.89902}
{"CAS":"12024-20-3","Substance Name":"Gallium oxide (Ga2O)","Molecular Formula":"Ga2H4O","SMILES":"[GaH2]O[GaH2]","InChI":"InChI=1S/2Ga.O.4H","InChIKey":"HMIKDUAWGZVYFO-UHFFFAOYSA-N","Average Mass":159.477,"Monoisotopic Mass":157.87736}
{"CAS":"1117-97-1","Substance Name":"N-Methoxymethylamine","IUPAC Name":"N-Methoxymethanamine","Molecular Formula":"C2H7NO","SMILES":"CNOC","InChI":"InChI=1S/C2H7NO/c1-3-4-2/h3H,1-2H3","InChIKey":"KRKPYFLIYNGWTE-UHFFFAOYSA-N","Average Mass":61.084,"Monoisotopic Mass":61.05276}
{"CAS":"22368-21-4","Substance Name":"Eupatilin","IUPAC Name":"2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O7","SMILES":"COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O","InChI":"InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3","InChIKey":"DRRWBCNQOKKKOL-UHFFFAOYSA-N","Average Mass":344.319,"Monoisotopic Mass":344.0896}
{"CAS":"7693-13-2","Substance Name":"Citric acid, calcium salt","Molecular Formula":"C6H6CaO7","SMILES":"[Ca++].OC(=O)C(O)(CC([O-])=O)CC([O-])=O","InChI":"InChI=1S/C6H8O7.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2","InChIKey":"PFKGDYCESFRMAP-UHFFFAOYSA-L","Average Mass":230.185,"Monoisotopic Mass":229.97394}
{"CAS":"494-41-7","Substance Name":"3H-Xanthen-3-one","IUPAC Name":"3H-Xanthen-3-one","Molecular Formula":"C13H8O2","SMILES":"O=C1C=CC2=CC3=CC=CC=C3OC2=C1","InChI":"InChI=1S/C13H8O2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H","InChIKey":"FRIPRWYKBIOZJU-UHFFFAOYSA-N","Average Mass":196.205,"Monoisotopic Mass":196.05243}
{"CAS":"359875-09-5","Substance Name":"2-Hydroxypropane-1,2,3-tricarboxylic acid--N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine--water (1/1/1)","IUPAC Name":"2-Hydroxypropane-1,2,3-tricarboxylic acid--(2S,3S)-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine--water (1/1/1)","Molecular Formula":"C38H50N2O9","SMILES":"O.OC(=O)CC(O)(CC(O)=O)C(O)=O.[H][C@]1(NCC2=CC(=CC=C2OC)C(C)(C)C)C2CCN(CC2)[C@@]1([H])C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C32H40N2O.C6H8O7.H2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10;/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t30-,31-;;/m0../s1","InChIKey":"PGVSXRHFXJOMGW-YBZGWEFGSA-N","Average Mass":678.823,"Monoisotopic Mass":678.35163}
{"CAS":"60-00-4","Substance Name":"Ethylenediaminetetraacetic acid","IUPAC Name":"2,2',2'',2'''-(Ethane-1,2-diyldinitrilo)tetraacetic acid","Molecular Formula":"C10H16N2O8","SMILES":"OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O","InChI":"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","InChIKey":"KCXVZYZYPLLWCC-UHFFFAOYSA-N","Average Mass":292.244,"Monoisotopic Mass":292.09067}
{"CAS":"13770-56-4","Substance Name":"Diarsenic tetraiodide","Molecular Formula":"As2I4","SMILES":"I[As](I)[As](I)I","InChI":"InChI=1S/As2I4/c3-1(4)2(5)6","InChIKey":"IQWAAPIICLNFRM-UHFFFAOYSA-N","Average Mass":657.46107,"Monoisotopic Mass":657.46107}
{"CAS":"14215-30-6","Substance Name":"Copper azide (Cu(N3)2)","IUPAC Name":"Copper(2+) diazide","Molecular Formula":"CuN6","SMILES":"[N-]=[N+]=N[Cu]N=[N+]=[N-]","InChI":"InChI=1S/Cu.2N3/c;2*1-3-2/q+2;2*-1","InChIKey":"SXHYOTRZGGGMEV-UHFFFAOYSA-N","Average Mass":147.588,"Monoisotopic Mass":146.94804}
{"CAS":"16029-98-4","Substance Name":"Silane, iodotrimethyl-","IUPAC Name":"Iodo(trimethyl)silane","Molecular Formula":"C3H9ISi","SMILES":"C[Si](C)(C)I","InChI":"InChI=1S/C3H9ISi/c1-5(2,3)4/h1-3H3","InChIKey":"CSRZQMIRAZTJOY-UHFFFAOYSA-N","Average Mass":200.094,"Monoisotopic Mass":199.95182}
{"CAS":"7782-94-7","Substance Name":"Nitramide","IUPAC Name":"Nitramide","Molecular Formula":"H2N2O2","SMILES":"NN(=O)=O","InChI":"InChI=1S/H2N2O2/c1-2(3)4/h1H2","InChIKey":"SFDJOSRHYKHMOK-UHFFFAOYSA-N","Average Mass":62.028,"Monoisotopic Mass":62.01163}
{"CAS":"72956-09-3","Substance Name":"Carvedilol","IUPAC Name":"1-[(9H-Carbazol-4-yl)oxy]-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol","Molecular Formula":"C24H26N2O4","SMILES":"COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=C(N3)C=CC=C2)C=CC=C1","InChI":"InChI=1/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3","InChIKey":"OGHNVEJMJSYVRP-UHFFFAOYSA-N","Average Mass":406.482,"Monoisotopic Mass":406.18926}
{"CAS":"3646-73-9","Substance Name":"alpha-​D-​Galactopyranose","IUPAC Name":"alpha-D-Galactopyranose","Molecular Formula":"C6H12O6","SMILES":"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1","InChIKey":"WQZGKKKJIJFFOK-PHYPRBDBSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"19435-97-3","Substance Name":"delta-Cadinol","IUPAC Name":"(1R,4S,4aR,8aS)-1,6-Dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol","Molecular Formula":"C15H26O","SMILES":"[H][C@@]12C=C(C)CC[C@]1([H])[C@](C)(O)CC[C@H]2C(C)C","InChI":"InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m0/s1","InChIKey":"LHYHMMRYTDARSZ-ZQDZILKHSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"28808-07-3","Substance Name":"Estriol glucuronide","Molecular Formula":"C24H32O9","SMILES":"[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3","InChI":"InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1","InChIKey":"UZKIAJMSMKLBQE-SUPAOECSSA-N","Average Mass":464.511,"Monoisotopic Mass":464.20463}
{"CAS":"105149-00-6","Substance Name":"Osaterone acetate","Molecular Formula":"C22H27ClO5","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)OC[C@]12C","InChI":"InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1","InChIKey":"KKTIOMQDFOYCEN-OFUYBIASSA-N","Average Mass":406.9,"Monoisotopic Mass":406.1547}
{"CAS":"151140-96-4","Substance Name":"Avitriptan","IUPAC Name":"1-(3-{3-[4-(5-Methoxypyrimidin-4-yl)piperazin-1-yl]propyl}-1H-indol-5-yl)-N-methylmethanesulfonamide","Molecular Formula":"C22H30N6O3S","SMILES":"CNS(=O)(=O)CC1=CC2=C(NC=C2CCCN2CCN(CC2)C2=NC=NC=C2OC)C=C1","InChI":"InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3","InChIKey":"WRZVGHXUPBWIOO-UHFFFAOYSA-N","Average Mass":458.58,"Monoisotopic Mass":458.21001}
{"CAS":"118-55-8","Substance Name":"Phenyl salicylate","IUPAC Name":"Phenyl 2-hydroxybenzoate","Molecular Formula":"C13H10O3","SMILES":"OC1=C(C=CC=C1)C(=O)OC1=CC=CC=C1","InChI":"InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H","InChIKey":"ZQBAKBUEJOMQEX-UHFFFAOYSA-N","Average Mass":214.22,"Monoisotopic Mass":214.06299}
{"CAS":"149654-41-1","Substance Name":"(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile","IUPAC Name":"(8R)-8-(Dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile","Molecular Formula":"C19H25N3","SMILES":"CCCN(CCC)[C@@H]1CCC2=C(C1)C1=C(NC(=C1)C#N)C=C2","InChI":"InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-19-18(17(14)12-16)11-15(13-20)21-19/h6,8,11,16,21H,3-5,7,9-10,12H2,1-2H3/t16-/m1/s1","InChIKey":"WDDZPZKGLZNGEH-MRXNPFEDSA-N","Average Mass":295.43,"Monoisotopic Mass":295.20485}
{"CAS":"7782-68-5","Substance Name":"Iodic acid  (HIO3)","IUPAC Name":"Iodic acid","Molecular Formula":"HIO3","SMILES":"O[I](=O)=O","InChI":"InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)","InChIKey":"ICIWUVCWSCSTAQ-UHFFFAOYSA-N","Average Mass":175.909,"Monoisotopic Mass":175.89704}
{"CAS":"91201-85-3","Substance Name":"Polyisothianaphthene"}
{"CAS":"NOCAS_1028191","Substance Name":"5,7-Dichloro-3-{4-[4-(4-chlorophenyl)-1-piperazinyl]butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one","Molecular Formula":"C24H28Cl3N3O","SMILES":"CCC1(CCCCN2CCN(CC2)C2=CC=C(Cl)C=C2)C(=O)NC2=C1C=C(Cl)C=C2Cl","InChI":"InChI=1/C24H28Cl3N3O/c1-2-24(20-15-18(26)16-21(27)22(20)28-23(24)31)9-3-4-10-29-11-13-30(14-12-29)19-7-5-17(25)6-8-19/h5-8,15-16H,2-4,9-14H2,1H3,(H,28,31)","InChIKey":"NOWFIMHNXPZVSK-UHFFFAOYNA-N","Average Mass":480.86,"Monoisotopic Mass":479.1298}
{"CAS":"147702-26-9","Substance Name":"1-(4-Methylphenyl)-2-butanamine","IUPAC Name":"1-(4-Methylphenyl)butan-2-amine","Molecular Formula":"C11H17N","SMILES":"CCC(N)CC1=CC=C(C)C=C1","InChI":"InChI=1/C11H17N/c1-3-11(12)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8,12H2,1-2H3","InChIKey":"STYLTFHVTUCTSI-UHFFFAOYSA-N","Average Mass":163.264,"Monoisotopic Mass":163.1361}
{"CAS":"121264-04-8","Substance Name":"ICI-204,448","IUPAC Name":"{3-[1-{[(3,4-Dichlorophenyl)acetyl](methyl)amino}-2-(pyrrolidin-1-yl)ethyl]phenoxy}acetic acid--hydrogen chloride (1/1)","Molecular Formula":"C23H27Cl3N2O4","SMILES":"Cl.CN(C(CN1CCCC1)C1=CC(OCC(O)=O)=CC=C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1/C23H26Cl2N2O4.ClH/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30;/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30);1H","InChIKey":"FNDGLVOYAQNQPE-UHFFFAOYSA-N","Average Mass":501.83,"Monoisotopic Mass":500.10364}
{"CAS":"170566-84-4","Substance Name":"Lanepitant","IUPAC Name":"N-[(2R)-2-[2-([1,4'-Bipiperidin]-1'-yl)acetamido]-3-(1H-indol-3-yl)propyl]-N-[(2-methoxyphenyl)methyl]acetamide","Molecular Formula":"C33H45N5O3","SMILES":"COC1=CC=CC=C1CN(C[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)CN1CCC(CC1)N1CCCCC1)C(C)=O","InChI":"InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1","InChIKey":"CVXJAPZTZWLRBP-MUUNZHRXSA-N","Average Mass":559.755,"Monoisotopic Mass":559.35224}
{"CAS":"649749-10-0","Substance Name":"Bis-choline tetrathiomolybdate","Molecular Formula":"C10H28MoN2O2S4","SMILES":"S=[Mo--](=S)(=S)=S.C[N+](C)(C)CCO.C[N+](C)(C)CCO","InChI":"InChI=1S/2C5H14NO.Mo.4S/c2*1-6(2,3)4-5-7;;;;;/h2*7H,4-5H2,1-3H3;;;;;/q2*+1;-2;;;;","InChIKey":"XTDZSQBNDXNMJY-UHFFFAOYSA-N","Average Mass":432.54,"Monoisotopic Mass":434.00877}
{"CAS":"81-77-6","Substance Name":"Vat Blue 4","IUPAC Name":"6,15-Dihydrodinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18-tetrone","Molecular Formula":"C28H14N2O4","SMILES":"O=C1C2=CC=CC=C2C(=O)C2=C1C=CC1=C2NC2=C(N1)C1=C(C=C2)C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H","InChIKey":"UHOKSCJSTAHBSO-UHFFFAOYSA-N","Average Mass":442.43,"Monoisotopic Mass":442.09536}
{"CAS":"NOCAS_1018246","Substance Name":"3-iodobenzoyl naltrexamine","IUPAC Name":"N-[17-(Cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]-3-iodobenzamide","Molecular Formula":"C27H29IN2O4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CC[C@H]2NC(=O)C1=CC(I)=CC=C1","InChI":"InChI=1S/C27H29IN2O4/c28-18-3-1-2-17(12-18)25(32)29-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-30(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1","InChIKey":"FGAFDGWRFOJPRY-XGTKUTNFSA-N","Average Mass":572.443,"Monoisotopic Mass":572.1172}
{"CAS":"77-14-5","Substance Name":"Proheptazine","IUPAC Name":"1,3-Dimethyl-4-phenylazepan-4-yl propanoate","Molecular Formula":"C17H25NO2","SMILES":"CCC(=O)OC1(CCCN(C)CC1C)C1=CC=CC=C1","InChI":"InChI=1/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3","InChIKey":"ZXWAUWBYASJEOE-UHFFFAOYSA-N","Average Mass":275.392,"Monoisotopic Mass":275.18853}
{"CAS":"597-12-6","Substance Name":"Melezitose","IUPAC Name":"alpha-D-Glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside","Molecular Formula":"C18H32O16","SMILES":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O","InChI":"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1","InChIKey":"QWIZNVHXZXRPDR-WSCXOGSTSA-N","Average Mass":504.438,"Monoisotopic Mass":504.16904}
{"CAS":"10034-85-2","Substance Name":"Hydrogen iodide","IUPAC Name":"Hydrogen iodide","Molecular Formula":"HI","SMILES":"I","InChI":"InChI=1S/HI/h1H","InChIKey":"XMBWDFGMSWQBCA-UHFFFAOYSA-N","Average Mass":127.912,"Monoisotopic Mass":127.9123}
{"CAS":"2217-08-5","Substance Name":"Propylbarbital","IUPAC Name":"5,5-Dipropyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C10H16N2O3","SMILES":"CCCC1(CCC)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C10H16N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)","InChIKey":"RCOUWKSZRXJXLA-UHFFFAOYSA-N","Average Mass":212.249,"Monoisotopic Mass":212.11609}
{"CAS":"189691-06-3","Substance Name":"Bremelanotide","IUPAC Name":"(3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-[(1H-imidazol-5-yl)methyl]-3-[(1H-indol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclot\nricosane-23-carboxylic acid","Molecular Formula":"C50H68N14O10","SMILES":"CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(O)=O","InChI":"InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1","InChIKey":"FFHBJDQSGDNCIV-MFVUMRCOSA-N","Average Mass":1025.182,"Monoisotopic Mass":1024.52428}
{"CAS":"26481-51-6","Substance Name":"Tiprenolol","Molecular Formula":"C13H21NO2S","SMILES":"CSC1=C(OCC(O)CNC(C)C)C=CC=C1","InChI":"InChI=1/C13H21NO2S/c1-10(2)14-8-11(15)9-16-12-6-4-5-7-13(12)17-3/h4-7,10-11,14-15H,8-9H2,1-3H3","InChIKey":"CSUNLSYSEQIDMO-UHFFFAOYSA-N","Average Mass":255.38,"Monoisotopic Mass":255.1293}
{"CAS":"138890-62-7","Substance Name":"Brinzolamide","IUPAC Name":"(4R)-4-(Ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-thieno[3,2-e][1,2]thiazine-6-sulfonamide","Molecular Formula":"C12H21N3O5S3","SMILES":"CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O","InChI":"InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1","InChIKey":"HCRKCZRJWPKOAR-JTQLQIEISA-N","Average Mass":383.5,"Monoisotopic Mass":383.06433}
{"CAS":"17095-63-5","Substance Name":"Stercobilinogen","IUPAC Name":"3-(2-{[3-(2-Carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-3\n-yl)propanoic acid","Molecular Formula":"C33H48N4O6","SMILES":"CC[C@@H]1[C@@H](C)C(=O)N[C@H]1CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(C[C@@H]3NC(=O)[C@H](CC)[C@H]3C)N2)N1","InChI":"InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1","InChIKey":"VKGRRZVYCXLHII-OLFWPHQKSA-N","Average Mass":596.769,"Monoisotopic Mass":596.35739}
{"CAS":"89740-11-4","Substance Name":"Sodium 4-(nonanoyloxy)benzenesulfonate","IUPAC Name":"Sodium 4-(nonanoyloxy)benzene-1-sulfonate","Molecular Formula":"C15H21NaO5S","SMILES":"[Na+].CCCCCCCCC(=O)OC1=CC=C(C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C15H22O5S.Na/c1-2-3-4-5-6-7-8-15(16)20-13-9-11-14(12-10-13)21(17,18)19;/h9-12H,2-8H2,1H3,(H,17,18,19);/q;+1/p-1","InChIKey":"KVSYNOOPFSVLNF-UHFFFAOYSA-M","Average Mass":336.38,"Monoisotopic Mass":336.10074}
{"CAS":"29331-92-8","Substance Name":"Licarbazepine","IUPAC Name":"10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide","Molecular Formula":"C15H14N2O2","SMILES":"NC(=O)N1C2=CC=CC=C2CC(O)C2=CC=CC=C12","InChI":"InChI=1/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)","InChIKey":"BMPDWHIDQYTSHX-UHFFFAOYSA-N","Average Mass":254.289,"Monoisotopic Mass":254.10553}
{"CAS":"179324-69-7","Substance Name":"Bortezomib","IUPAC Name":"N-[(1R)-1-Borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-L-phenylalaninamide","Molecular Formula":"C19H25BN4O4","SMILES":"CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=NC=CN=C1)B(O)O","InChI":"InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1","InChIKey":"GXJABQQUPOEUTA-RDJZCZTQSA-N","Average Mass":384.24,"Monoisotopic Mass":384.19689}
{"CAS":"22881-35-2","Substance Name":"Famprofazone","IUPAC Name":"1-Methyl-5-{[methyl(1-phenylpropan-2-yl)amino]methyl}-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one","Molecular Formula":"C24H31N3O","SMILES":"CC(C)C1=C(CN(C)C(C)CC2=CC=CC=C2)N(C)N(C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3","InChIKey":"GNUXVOXXWGNPIV-UHFFFAOYSA-N","Average Mass":377.532,"Monoisotopic Mass":377.24671}
{"CAS":"85532-75-8","Substance Name":"1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide","IUPAC Name":"N-(Butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide","Molecular Formula":"C21H21ClN2O","SMILES":"CCC(C)N(C)C(=O)C1=CC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1Cl","InChI":"InChI=1/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3","InChIKey":"RAVIZVQZGXBOQO-UHFFFAOYSA-N","Average Mass":352.86,"Monoisotopic Mass":352.13424}
{"CAS":"627-83-8","Substance Name":"Octadecanoic acid, 1,2-ethanediyl ester","IUPAC Name":"Ethane-1,2-diyl dioctadecanoate","Molecular Formula":"C38H74O4","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3","InChIKey":"FPVVYTCTZKCSOJ-UHFFFAOYSA-N","Average Mass":595.006,"Monoisotopic Mass":594.55871}
{"CAS":"13597-65-4","Substance Name":"Zinc silicate","IUPAC Name":"Zinc oxosilanebis(olate)","Molecular Formula":"O3SiZn","SMILES":"[Zn++].[O-][Si]([O-])=O","InChI":"InChI=1S/O3Si.Zn/c1-4(2)3;/q-2;+2","InChIKey":"XSMMCTCMFDWXIX-UHFFFAOYSA-N","Average Mass":141.46,"Monoisotopic Mass":139.89081}
{"CAS":"13308-51-5","Substance Name":"Boron phosphate (B(PO4))","IUPAC Name":"2,4,5-Trioxa-1lambda~5~-phospha-3-borabicyclo[1.1.1]pentan-1-one","Molecular Formula":"BO4P","SMILES":"O=P12OB(O1)O2","InChI":"InChI=1S/BO4P/c2-6-3-1(4-6)5-6","InChIKey":"RKVCQBPDVHFKCU-UHFFFAOYSA-N","Average Mass":105.78,"Monoisotopic Mass":105.96273}
{"CAS":"121-79-9","Substance Name":"Gallic acid n-propyl ester","IUPAC Name":"Propyl 3,4,5-trihydroxybenzoate","Molecular Formula":"C10H12O5","SMILES":"CCCOC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3","InChIKey":"ZTHYODDOHIVTJV-UHFFFAOYSA-N","Average Mass":212.201,"Monoisotopic Mass":212.06847}
{"CAS":"87179-33-7","Substance Name":"1-(3-Methoxy-4-methylphenyl)propan-2-amine","IUPAC Name":"1-(3-Methoxy-4-methylphenyl)propan-2-amine","Molecular Formula":"C11H17NO","SMILES":"COC1=C(C)C=CC(CC(C)N)=C1","InChI":"InChI=1S/C11H17NO/c1-8-4-5-10(6-9(2)12)7-11(8)13-3/h4-5,7,9H,6,12H2,1-3H3","InChIKey":"XDXMRSBXBOXSQW-UHFFFAOYSA-N","Average Mass":179.263,"Monoisotopic Mass":179.13101}
{"CAS":"39373-03-0","Substance Name":"Calcium monophosphide","Molecular Formula":"CaP","SMILES":"P#[Ca]","InChI":"InChI=1S/Ca.P","InChIKey":"ZQBZAOZWBKABNC-UHFFFAOYSA-N","Average Mass":71.052,"Monoisotopic Mass":70.93635}
{"CAS":"120-57-0","Substance Name":"Piperonal","IUPAC Name":"2H-1,3-Benzodioxole-5-carbaldehyde","Molecular Formula":"C8H6O3","SMILES":"O=CC1=CC=C2OCOC2=C1","InChI":"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2","InChIKey":"SATCULPHIDQDRE-UHFFFAOYSA-N","Average Mass":150.133,"Monoisotopic Mass":150.03169}
{"CAS":"698963-77-8","Substance Name":"Pentylone","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-2-(methylamino)pentan-1-one","Molecular Formula":"C13H17NO3","SMILES":"CCCC(NC)C(=O)C1=CC=C2OCOC2=C1","InChI":"InChI=1/C13H17NO3/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3","InChIKey":"DFMLULIEUUXXSA-UHFFFAOYSA-N","Average Mass":235.283,"Monoisotopic Mass":235.12084}
{"CAS":"314-13-6","Substance Name":"C.I. Direct Blue 53","IUPAC Name":"Tetrasodium 6,6'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)","Molecular Formula":"C34H24N6Na4O14S4","SMILES":"[Na+].[Na+].[Na+].[Na+].CC1=CC(=CC=C1N=NC1=CC=C2C(=CC(=C(N)C2=C1O)S([O-])(=O)=O)S([O-])(=O)=O)C1=CC=C(N=NC2=C(O)C3=C(C=C2)C(=CC(=C3N)S([O-])(=O)=O)S([O-])(=O)=O)C(C)=C1","InChI":"InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4","InChIKey":"ATNOAWAQFYGAOY-UHFFFAOYSA-J","Average Mass":960.79,"Monoisotopic Mass":959.98241}
{"CAS":"56161-70-7","Substance Name":"N-Methyl-γ-phenoxybenzenepropanamine","IUPAC Name":"N-Methyl-3-phenoxy-3-phenylpropan-1-amine","Molecular Formula":"C16H19NO","SMILES":"CNCCC(OC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C16H19NO/c1-17-13-12-16(14-8-4-2-5-9-14)18-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3","InChIKey":"DMOUAPYFRKLFHO-UHFFFAOYNA-N","Average Mass":241.334,"Monoisotopic Mass":241.14666}
{"CAS":"18694-40-1","Substance Name":"Epirizole","IUPAC Name":"4-Methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine","Molecular Formula":"C11H14N4O2","SMILES":"COC1=CC(C)=NN1C1=NC(OC)=CC(C)=N1","InChI":"InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3","InChIKey":"RHAXSHUQNIEUEY-UHFFFAOYSA-N","Average Mass":234.259,"Monoisotopic Mass":234.11168}
{"CAS":"2597-03-7","Substance Name":"Phenthoate","IUPAC Name":"Ethyl [(dimethoxyphosphorothioyl)sulfanyl](phenyl)acetate","Molecular Formula":"C12H17O4PS2","SMILES":"CCOC(=O)C(SP(=S)(OC)OC)C1=CC=CC=C1","InChI":"InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3","InChIKey":"XAMUDJHXFNRLCY-UHFFFAOYSA-N","Average Mass":320.36,"Monoisotopic Mass":320.03059}
{"CAS":"63014-96-0","Substance Name":"1alpha-Methylandrosta-4,16-dien-3-one","Molecular Formula":"C20H28O","SMILES":"[H][C@@]12CC=C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C[C@H](C)[C@]12C","InChI":"InChI=1S/C20H28O/c1-13-11-15(21)12-14-6-7-16-17-5-4-9-19(17,2)10-8-18(16)20(13,14)3/h4,9,12-13,16-18H,5-8,10-11H2,1-3H3/t13-,16-,17-,18-,19-,20-/m0/s1","InChIKey":"GDONNNQFENTLQC-VWTPSIDOSA-N","Average Mass":284.443,"Monoisotopic Mass":284.21402}
{"CAS":"75-27-4","Substance Name":"Bromodichloromethane","IUPAC Name":"Bromo(dichloro)methane","Molecular Formula":"CHBrCl2","SMILES":"ClC(Cl)Br","InChI":"InChI=1S/CHBrCl2/c2-1(3)4/h1H","InChIKey":"FMWLUWPQPKEARP-UHFFFAOYSA-N","Average Mass":163.82,"Monoisotopic Mass":161.86387}
{"CAS":"4838-37-3","Substance Name":"(17beta)-17-[3-[4-(Hexyloxy)phenyl]-1-oxopropoxy]-androst-4-en-3-one","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl 3-[4-(hexyloxy)phenyl]propanoate","Molecular Formula":"C34H48O4","SMILES":"CCCCCCOC1=CC=C(CCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C=C1","InChI":"InChI=1S/C34H48O4/c1-4-5-6-7-22-37-27-12-8-24(9-13-27)10-17-32(36)38-31-16-15-29-28-14-11-25-23-26(35)18-20-33(25,2)30(28)19-21-34(29,31)3/h8-9,12-13,23,28-31H,4-7,10-11,14-22H2,1-3H3/t28-,29-,30-,31-,33-,34-/m0/s1","InChIKey":"GEZMYESNOKRHQS-BSIQDFODSA-N","Average Mass":520.754,"Monoisotopic Mass":520.35526}
{"CAS":"12040-02-7","Substance Name":"Tin telluride","IUPAC Name":"lambda~2~-Stannanetellone","Molecular Formula":"SnTe","SMILES":"[Sn]=[Te]","InChI":"InChI=1S/Sn.Te","InChIKey":"WYUZTTNXJUJWQQ-UHFFFAOYSA-N","Average Mass":246.31,"Monoisotopic Mass":249.80842}
{"CAS":"10378-47-9","Substance Name":"Ammonium cerium sulfate ((NH4)4Ce(SO4)4) dihydrate","IUPAC Name":"Ammonium cerium(4+) sulfate--water (4/1/4/2)","Molecular Formula":"CeH20N4O18S4","SMILES":"[NH4+].[NH4+].[NH4+].[NH4+].O.O.[Ce+4].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Ce.4H3N.4H2O4S.2H2O/c;;;;;4*1-5(2,3)4;;/h;4*1H3;4*(H2,1,2,3,4);2*1H2/q+4;;;;;;;;;;/p-4","InChIKey":"VCNAMBGKEDPVGQ-UHFFFAOYSA-J","Average Mass":632.53,"Monoisotopic Mass":631.87098}
{"CAS":"1232-73-1","Substance Name":"16alpha-Hydroxy-DHEA","IUPAC Name":"3beta,16alpha-Dihydroxyandrost-5-en-17-one","Molecular Formula":"C19H28O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O","InChI":"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1","InChIKey":"QQIVKFZWLZJXJT-DNKQKWOHSA-N","Average Mass":304.43,"Monoisotopic Mass":304.20385}
{"CAS":"122-70-3","Substance Name":"2-Phenylethyl propionate","IUPAC Name":"2-Phenylethyl propanoate","Molecular Formula":"C11H14O2","SMILES":"CCC(=O)OCCC1=CC=CC=C1","InChI":"InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3","InChIKey":"HVGZQCSMLUDISR-UHFFFAOYSA-N","Average Mass":178.231,"Monoisotopic Mass":178.09938}
{"CAS":"510733-97-8","Substance Name":"Benzamide, N-(cis-4-((4-(dimethylamino)-2-quinazolinyl)amino)cyclohexyl)-3,4-difluoro-, hydrochloride","Molecular Formula":"C23H26ClF2N5O","SMILES":"Cl.CN(C)C1=C2C=CC=CC2=NC(N[C@@H]2CC[C@@H](CC2)NC(=O)C2=CC=C(F)C(F)=C2)=N1","InChI":"InChI=1S/C23H25F2N5O.ClH/c1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14;/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29);1H/t15-,16+;","InChIKey":"HUUPKFUYSQNNLO-FAESNJTISA-N","Average Mass":461.94,"Monoisotopic Mass":461.17939}
{"CAS":"NOCAS_1335922","Substance Name":"3alpha-androstanediol glucuronide","Molecular Formula":"C25H40O8","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@]([H])(CC[C@]12C)O[C@]1([H])O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1","InChIKey":"GYNWSIBKBBWJJW-WWLGJQRMSA-N","Average Mass":468.587,"Monoisotopic Mass":468.27232}
{"CAS":"112362-50-2","Substance Name":"Dalfopristin","IUPAC Name":"(3R,4R,5E,10E,12E,14S,26R,26aS)-26-[2-(Diethylamino)ethanesulfonyl]-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazac\nyclotetracosine-1,7,16,22(4H,17H)-tetrone","Molecular Formula":"C34H50N4O9S","SMILES":"CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)\\C=C\\C(=O)NC\\C=C\\C(\\C)=C\\[C@@H](O)CC(=O)CC1=NC(=CO1)C2=O","InChI":"InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1","InChIKey":"SUYRLXYYZQTJHF-VMBLUXKRSA-N","Average Mass":690.85,"Monoisotopic Mass":690.32985}
{"CAS":"22398-80-7","Substance Name":"Indium phosphide","Molecular Formula":"In2P","SMILES":"[InH3].P#[In]","InChI":"InChI=1S/2In.P","InChIKey":"MPXXZJLONFEIKQ-UHFFFAOYSA-N","Average Mass":260.61,"Monoisotopic Mass":260.78152}
{"CAS":"21409-26-7","Substance Name":"Despropionylfentanyl","IUPAC Name":"N-Phenyl-1-(2-phenylethyl)piperidin-4-amine","Molecular Formula":"C19H24N2","SMILES":"C(CC1=CC=CC=C1)N1CCC(CC1)NC1=CC=CC=C1","InChI":"InChI=1S/C19H24N2/c1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2","InChIKey":"ZCMDXDQUYIWEKB-UHFFFAOYSA-N","Average Mass":280.415,"Monoisotopic Mass":280.19395}
{"CAS":"401900-40-1","Substance Name":"Andarine","IUPAC Name":"(2S)-3-(4-Acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide","Molecular Formula":"C19H18F3N3O6","SMILES":"CC(=O)NC1=CC=C(OC[C@](C)(O)C(=O)NC2=CC(=C(C=C2)[N+]([O-])=O)C(F)(F)F)C=C1","InChI":"InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1","InChIKey":"YVXVTLGIDOACBJ-SFHVURJKSA-N","Average Mass":441.363,"Monoisotopic Mass":441.11477}
{"CAS":"70374-39-9","Substance Name":"Lornoxicam","IUPAC Name":"6-Chloro-2-methyl-1,1,4-trioxo-N-(pyridin-2-yl)-1,2,3,4-tetrahydro-1lambda~6~-thieno[2,3-e][1,2]thiazine-3-carboxamide","Molecular Formula":"C13H10ClN3O4S2","SMILES":"CN1C(C(=O)NC2=CC=CC=N2)C(=O)C2=C(C=C(Cl)S2)S1(=O)=O","InChI":"InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,10H,1H3,(H,15,16,19)","InChIKey":"QOFQTBTZCJVITI-UHFFFAOYSA-N","Average Mass":371.81,"Monoisotopic Mass":370.98013}
{"CAS":"298-07-7","Substance Name":"Bis(2-ethylhexyl) phosphate","IUPAC Name":"Bis(2-ethylhexyl) hydrogen phosphate","Molecular Formula":"C16H35O4P","SMILES":"CCCCC(CC)COP(O)(=O)OCC(CC)CCCC","InChI":"InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)","InChIKey":"SEGLCEQVOFDUPX-UHFFFAOYSA-N","Average Mass":322.426,"Monoisotopic Mass":322.2273}
{"CAS":"32791-84-7","Substance Name":"(3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol","IUPAC Name":"(20R)-20,25-Epoxydammarane-3beta,6beta,12beta-triol","Molecular Formula":"C30H52O4","SMILES":"[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](O)C[C@@]21C)[C@@]1(C)CCCC(C)(C)O1","InChI":"InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1","InChIKey":"QFJUYMMIBFBOJY-UXZRXANASA-N","Average Mass":476.742,"Monoisotopic Mass":476.38656}
{"CAS":"58-18-4","Substance Name":"17-Methyltestosterone","IUPAC Name":"17beta-Hydroxy-17alpha-methylandrost-4-en-3-one","Molecular Formula":"C20H30O2","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1","InChIKey":"GCKMFJBGXUYNAG-HLXURNFRSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"602-09-5","Substance Name":"[1,1'-Binaphthalene]-2,2'-diol","IUPAC Name":"[1,1'-Binaphthalene]-2,2'-diol","Molecular Formula":"C20H14O2","SMILES":"OC1=CC=C2C=CC=CC2=C1C1=C2C=CC=CC2=CC=C1O","InChI":"InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H","InChIKey":"PPTXVXKCQZKFBN-UHFFFAOYSA-N","Average Mass":286.33,"Monoisotopic Mass":286.09938}
{"CAS":"1184-84-5","Substance Name":"Ethenesulfonic acid","IUPAC Name":"Ethenesulfonic acid","Molecular Formula":"C2H4O3S","SMILES":"OS(=O)(=O)C=C","InChI":"InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)","InChIKey":"NLVXSWCKKBEXTG-UHFFFAOYSA-N","Average Mass":108.11,"Monoisotopic Mass":107.98811}
{"CAS":"53948-51-9","Substance Name":"Ethyl 6-amino-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate","IUPAC Name":"Ethyl (1R,6S)-6-amino-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate","Molecular Formula":"C15H19NO2","SMILES":"[H][C@]1(N)C=CCC[C@@]1(C(=O)OCC)C1=CC=CC=C1","InChI":"InChI=1S/C15H19NO2/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-6,8-10,13H,2,7,11,16H2,1H3/t13-,15+/m0/s1","InChIKey":"BTKAMSWFNMGLGM-DZGCQCFKSA-N","Average Mass":245.322,"Monoisotopic Mass":245.14158}
{"CAS":"33522-95-1","Substance Name":"(-)-Noroxymorphone","IUPAC Name":"3,14-Dihydroxy-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C16H17NO4","SMILES":"[H][C@@]12OC3=C4C(C[C@H]5NCC[C@@]14[C@@]5(O)CCC2=O)=CC=C3O","InChI":"InChI=1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/m1/s1","InChIKey":"HLMSIZPQBSYUNL-IPOQPSJVSA-N","Average Mass":287.315,"Monoisotopic Mass":287.11576}
{"CAS":"874902-19-9","Substance Name":"5-((1,1'-Biphenyl)-4-ylmethyl)-N,N-dimethyl-1H-tetrazole-1-carboxamide","Molecular Formula":"C17H17N5O","SMILES":"CN(C)C(=O)N1N=NN=C1CC1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3","InChIKey":"GZNIYOXWFCDBBJ-UHFFFAOYSA-N","Average Mass":307.357,"Monoisotopic Mass":307.14331}
{"CAS":"93-28-7","Substance Name":"(2-Methoxy-4-prop-2-enylphenyl) acetate","IUPAC Name":"2-Methoxy-4-(prop-2-en-1-yl)phenyl acetate","Molecular Formula":"C12H14O3","SMILES":"COC1=C(OC(C)=O)C=CC(CC=C)=C1","InChI":"InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3","InChIKey":"SCCDQYPEOIRVGX-UHFFFAOYSA-N","Average Mass":206.241,"Monoisotopic Mass":206.09429}
{"CAS":"60-11-7","Substance Name":"C.I. Solvent Yellow 2","IUPAC Name":"N,N-Dimethyl-4-(phenyldiazenyl)aniline","Molecular Formula":"C14H15N3","SMILES":"CN(C)C1=CC=C(C=C1)N=NC1=CC=CC=C1","InChI":"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3","InChIKey":"JCYPECIVGRXBMO-UHFFFAOYSA-N","Average Mass":225.295,"Monoisotopic Mass":225.1266}
{"CAS":"13252-13-6","Substance Name":"Perfluoro-2-methyl-3-oxahexanoic acid","IUPAC Name":"2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid","Molecular Formula":"C6HF11O3","SMILES":"OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)","InChIKey":"CSEBNABAWMZWIF-UHFFFAOYSA-N","Average Mass":330.053,"Monoisotopic Mass":329.975}
{"CAS":"5344-82-1","Substance Name":"(2-Chlorophenyl)thiourea","IUPAC Name":"N-(2-Chlorophenyl)thiourea","Molecular Formula":"C7H7ClN2S","SMILES":"NC(=S)NC1=C(Cl)C=CC=C1","InChI":"InChI=1S/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)","InChIKey":"YZUKKTCDYSIWKJ-UHFFFAOYSA-N","Average Mass":186.66,"Monoisotopic Mass":186.00185}
{"CAS":"138883-56-4","Substance Name":"(+)-Stemar-13-ene","Molecular Formula":"C20H32","SMILES":"[H][C@@]12CC[C@@]3(C1)[C@@]([H])(CC[C@@]1([H])C(C)(C)CCC[C@]31C)C=C2C","InChI":"InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1","InChIKey":"MCRAOCBPZAIHJQ-QBYKVAOYSA-N","Average Mass":272.476,"Monoisotopic Mass":272.2504}
{"CAS":"2970-95-8","Substance Name":"alpha-((Dimethylamino)methyl)-3,4-dimethoxybenzenemethanol","IUPAC Name":"1-(3,4-Dimethoxyphenyl)-2-(dimethylamino)ethan-1-ol","Molecular Formula":"C12H19NO3","SMILES":"COC1=CC=C(C=C1OC)C(O)CN(C)C","InChI":"InChI=1S/C12H19NO3/c1-13(2)8-10(14)9-5-6-11(15-3)12(7-9)16-4/h5-7,10,14H,8H2,1-4H3","InChIKey":"YAIPYAQVBZPSSC-UHFFFAOYSA-N","Average Mass":225.288,"Monoisotopic Mass":225.13649}
{"CAS":"15959-26-9","Substance Name":"dithionous acid","IUPAC Name":"Dithionous acid","Molecular Formula":"H2O4S2","SMILES":"OS(=O)S(O)=O","InChI":"InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)","InChIKey":"GRWZHXKQBITJKP-UHFFFAOYSA-N","Average Mass":130.13,"Monoisotopic Mass":129.93945}
{"CAS":"13827-32-2","Substance Name":"Sulfur monoxide","Molecular Formula":"OS","SMILES":"O=S","InChI":"InChI=1S/OS/c1-2","InChIKey":"XTQHKBHJIVJGKJ-UHFFFAOYSA-N","Average Mass":48.06,"Monoisotopic Mass":47.96699}
{"CAS":"35203-93-1","Substance Name":"Indan-5-sulphonamide","IUPAC Name":"2,3-Dihydro-1H-indene-5-sulfonamide","Molecular Formula":"C9H11NO2S","SMILES":"NS(=O)(=O)C1=CC2=C(CCC2)C=C1","InChI":"InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)","InChIKey":"XVQJTFMKKZBBSX-UHFFFAOYSA-N","Average Mass":197.25,"Monoisotopic Mass":197.05105}
{"CAS":"8001-21-6","Substance Name":"Sunflower oil"}
{"CAS":"20816-12-0","Substance Name":"Osmium tetroxide","IUPAC Name":"Tetrakis(oxido)osmium","Molecular Formula":"O4Os","SMILES":"O=[Os](=O)(=O)=O","InChI":"InChI=1S/4O.Os","InChIKey":"VUVGYHUDAICLFK-UHFFFAOYSA-N","Average Mass":254.23,"Monoisotopic Mass":255.94114}
{"CAS":"76199-85-4","Substance Name":"Pigment yellow 185","IUPAC Name":"2-Cyano-N-methyl-2-[3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-2,3-dihydro-1H-isoindol-1-ylidene]acetamide","Molecular Formula":"C16H11N5O4","SMILES":"CNC(=O)C(C#N)=C1NC(C2=CC=CC=C12)=C1C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C16H11N5O4/c1-18-13(22)9(6-17)11-7-4-2-3-5-8(7)12(19-11)10-14(23)20-16(25)21-15(10)24/h2-5,19H,1H3,(H,18,22)(H2,20,21,23,24,25)","InChIKey":"ACUPDOXCXXCPIX-UHFFFAOYSA-N","Average Mass":337.295,"Monoisotopic Mass":337.0811}
{"CAS":"78-86-4","Substance Name":"2-Chlorobutane","IUPAC Name":"2-Chlorobutane","Molecular Formula":"C4H9Cl","SMILES":"CCC(C)Cl","InChI":"InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3","InChIKey":"BSPCSKHALVHRSR-UHFFFAOYSA-N","Average Mass":92.57,"Monoisotopic Mass":92.03928}
{"CAS":"31430-15-6","Substance Name":"Flubendazole","IUPAC Name":"Methyl [6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate","Molecular Formula":"C16H12FN3O3","SMILES":"COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=C(F)C=C1","InChI":"InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)","InChIKey":"CPEUVMUXAHMANV-UHFFFAOYSA-N","Average Mass":313.288,"Monoisotopic Mass":313.08627}
{"CAS":"39219-28-8","Substance Name":"Promestriene","IUPAC Name":"17-Methoxy-3-propoxyestra-1,3,5(10)-triene","Molecular Formula":"C22H32O2","SMILES":"CCCOC1=CC2=C(C=C1)[C@H]1CC[C@]3(C)C(CC[C@H]3[C@@H]1CC2)OC","InChI":"InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21?,22+/m1/s1","InChIKey":"IUWKNLFTJBHTSD-QIKJAYGVSA-N","Average Mass":328.496,"Monoisotopic Mass":328.24023}
{"CAS":"1871-57-4","Substance Name":"3-Chloro-2-(chloromethyl)-1-propene","IUPAC Name":"3-Chloro-2-(chloromethyl)prop-1-ene","Molecular Formula":"C4H6Cl2","SMILES":"ClCC(=C)CCl","InChI":"InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2","InChIKey":"XJFZOSUFGSANIF-UHFFFAOYSA-N","Average Mass":124.99,"Monoisotopic Mass":123.98466}
{"CAS":"111-16-0","Substance Name":"Heptanedioic acid","IUPAC Name":"Heptanedioic acid","Molecular Formula":"C7H12O4","SMILES":"OC(=O)CCCCCC(O)=O","InChI":"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)","InChIKey":"WLJVNTCWHIRURA-UHFFFAOYSA-N","Average Mass":160.169,"Monoisotopic Mass":160.07356}
{"CAS":"39469-86-8","Substance Name":"Potassium ferrate"}
{"CAS":"13494-80-9","Substance Name":"Tellurium","IUPAC Name":"Tellurium","Molecular Formula":"Te","SMILES":"[Te]","InChI":"InChI=1S/Te","InChIKey":"PORWMNRCUJJQNO-UHFFFAOYSA-N","Average Mass":127.6,"Monoisotopic Mass":129.90622}
{"CAS":"111-27-3","Substance Name":"1-Hexanol","IUPAC Name":"Hexan-1-ol","Molecular Formula":"C6H14O","SMILES":"CCCCCCO","InChI":"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3","InChIKey":"ZSIAUFGUXNUGDI-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"144651-56-9","Substance Name":"trans-(-)-1-(1,2,3,4,5,6,7,8-Octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone","Molecular Formula":"C16H26O","SMILES":"C[C@H]1CC2=C(C[C@]1(C)C(C)=O)C(C)(C)CCC2","InChI":"InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3/t11-,16-/m0/s1","InChIKey":"FVUGZKDGWGKCFE-ZBEGNZNMSA-N","Average Mass":234.383,"Monoisotopic Mass":234.19836}
{"CAS":"151-56-4","Substance Name":"Ethyleneimine","IUPAC Name":"Aziridine","Molecular Formula":"C2H5N","SMILES":"C1CN1","InChI":"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2","InChIKey":"NOWKCMXCCJGMRR-UHFFFAOYSA-N","Average Mass":43.069,"Monoisotopic Mass":43.0422}
{"CAS":"15181-47-2","Substance Name":"Fluorosulfate","IUPAC Name":"Sulfurofluoridate","Molecular Formula":"FO3S","SMILES":"[O-]S(F)(=O)=O","InChI":"InChI=1S/FHO3S/c1-5(2,3)4/h(H,2,3,4)/p-1","InChIKey":"UQSQSQZYBQSBJZ-UHFFFAOYSA-M","Average Mass":99.06,"Monoisotopic Mass":98.95577}
{"CAS":"51-61-6","Substance Name":"Dopamine","IUPAC Name":"4-(2-Aminoethyl)benzene-1,2-diol","Molecular Formula":"C8H11NO2","SMILES":"NCCC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2","InChIKey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","Average Mass":153.181,"Monoisotopic Mass":153.07898}
{"CAS":"64885-97-8","Substance Name":"8-Hydroxy-5-deazaflavin","Molecular Formula":"C29H36N5O18P","SMILES":"C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(O)=CC=C2C=C2C(=O)NC(=O)N=C12)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1","InChIKey":"GEHSZWRGPHDXJO-NALJQGANSA-N","Average Mass":773.598,"Monoisotopic Mass":773.1793}
{"CAS":"87664-40-2","Substance Name":"cis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid","IUPAC Name":"(1s,4s)-1-(2-Carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid","Molecular Formula":"C10H10O6","SMILES":"O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O","InChI":"InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+","InChIKey":"FPWMCUPFBRFMLH-XGAOUMNUSA-N","Average Mass":226.184,"Monoisotopic Mass":226.04774}
{"CAS":"6874-10-8","Substance Name":"(3E)-3,7-dimethylocta-1,3,7-triene","Molecular Formula":"C10H16","SMILES":"CC(=C)CC\\C=C(/C)C=C","InChI":"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+","InChIKey":"XJPBRODHZKDRCB-CSKARUKUSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"407-25-0","Substance Name":"Trifluoroacetic anhydride","IUPAC Name":"Trifluoroacetic anhydride","Molecular Formula":"C4F6O3","SMILES":"FC(F)(F)C(=O)OC(=O)C(F)(F)F","InChI":"InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10","InChIKey":"QAEDZJGFFMLHHQ-UHFFFAOYSA-N","Average Mass":210.031,"Monoisotopic Mass":209.97516}
{"CAS":"569-64-2","Substance Name":"Malachite green","IUPAC Name":"4-{[4-(Dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride","Molecular Formula":"C23H25ClN2","SMILES":"[Cl-].CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](C)C","InChI":"InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1","InChIKey":"FDZZZRQASAIRJF-UHFFFAOYSA-M","Average Mass":364.92,"Monoisotopic Mass":364.17063}
{"CAS":"524-81-2","Substance Name":"Mebhydrolin","IUPAC Name":"5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole","Molecular Formula":"C19H20N2","SMILES":"CN1CCC2=C(C1)C1=C(C=CC=C1)N2CC1=CC=CC=C1","InChI":"InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3","InChIKey":"FQQIIPAOSKSOJM-UHFFFAOYSA-N","Average Mass":276.383,"Monoisotopic Mass":276.16265}
{"CAS":"33419-42-0","Substance Name":"Etoposide","IUPAC Name":"(5S,5aR,8aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside","Molecular Formula":"C29H32O13","SMILES":"[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@]1([H])O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O","InChI":"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1","InChIKey":"VJJPUSNTGOMMGY-MRVIYFEKSA-N","Average Mass":588.562,"Monoisotopic Mass":588.18429}
{"CAS":"34915-68-9","Substance Name":"Bunitrolol","IUPAC Name":"2-[3-(tert-Butylamino)-2-hydroxypropoxy]benzonitrile","Molecular Formula":"C14H20N2O2","SMILES":"CC(C)(C)NCC(O)COC1=C(C=CC=C1)C#N","InChI":"InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3","InChIKey":"VCVQSRCYSKKPBA-UHFFFAOYSA-N","Average Mass":248.326,"Monoisotopic Mass":248.15248}
{"CAS":"13241-33-3","Substance Name":"Neohesperidin","IUPAC Name":"(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C28H34O15","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(OC)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1","InChIKey":"ARGKVCXINMKCAZ-UZRWAPQLSA-N","Average Mass":610.565,"Monoisotopic Mass":610.18977}
{"CAS":"309-29-5","Substance Name":"Doxapram","IUPAC Name":"1-Ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one","Molecular Formula":"C24H30N2O2","SMILES":"CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3","InChIKey":"XFDJYSQDBULQSI-UHFFFAOYSA-N","Average Mass":378.516,"Monoisotopic Mass":378.23073}
{"CAS":"13454-84-7","Substance Name":"Cesium perchlorate","IUPAC Name":"Caesium perchlorate","Molecular Formula":"ClCsO4","SMILES":"[Cs+].[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/ClHO4.Cs/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","InChIKey":"WKDKOOITVYKILI-UHFFFAOYSA-M","Average Mass":232.35,"Monoisotopic Mass":231.85396}
{"CAS":"160845-95-4","Substance Name":"1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-butyl-4-piperidinyl)-1-propanone","IUPAC Name":"1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one","Molecular Formula":"C19H29ClN2O2","SMILES":"CCCCN1CCC(CCC(=O)C2=CC(Cl)=C(N)C=C2OC)CC1","InChI":"InChI=1S/C19H29ClN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3","InChIKey":"JBHLYIVFFLNISJ-UHFFFAOYSA-N","Average Mass":352.9,"Monoisotopic Mass":352.19176}
{"CAS":"27740-01-8","Substance Name":"Scutellarin","Molecular Formula":"C21H18O12","SMILES":"O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O","InChI":"InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1","InChIKey":"DJSISFGPUUYILV-ZFORQUDYSA-N","Average Mass":462.363,"Monoisotopic Mass":462.07983}
{"CAS":"118354-83-9","Substance Name":"Calitoxin (reduced)"}
{"CAS":"322-79-2","Substance Name":"Triflusal","IUPAC Name":"2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid","Molecular Formula":"C10H7F3O4","SMILES":"CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O","InChI":"InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)","InChIKey":"RMWVZGDJPAKBDE-UHFFFAOYSA-N","Average Mass":248.157,"Monoisotopic Mass":248.02964}
{"CAS":"201530-41-8","Substance Name":"Deferasirox","IUPAC Name":"4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid","Molecular Formula":"C21H15N3O4","SMILES":"OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O","InChI":"InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)","InChIKey":"BOFQWVMAQOTZIW-UHFFFAOYSA-N","Average Mass":373.368,"Monoisotopic Mass":373.10626}
{"CAS":"21489-20-3","Substance Name":"3-(3,3-Dimethyl-1-phenyl-1,3-dihydro-2-benzothiophen-1-yl)-N-methylpropan-1-amine","IUPAC Name":"3-(3,3-Dimethyl-1-phenyl-1,3-dihydro-2-benzothiophen-1-yl)-N-methylpropan-1-amine","Molecular Formula":"C20H25NS","SMILES":"CNCCCC1(SC(C)(C)C2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3","InChIKey":"FKHYYOUFMJBLAF-UHFFFAOYSA-N","Average Mass":311.49,"Monoisotopic Mass":311.17077}
{"CAS":"88-89-1","Substance Name":"Picric acid","IUPAC Name":"2,4,6-Trinitrophenol","Molecular Formula":"C6H3N3O7","SMILES":"OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H","InChIKey":"OXNIZHLAWKMVMX-UHFFFAOYSA-N","Average Mass":229.104,"Monoisotopic Mass":228.9971}
{"CAS":"480-16-0","Substance Name":"Morin","IUPAC Name":"2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O7","SMILES":"OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O","InChI":"InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H","InChIKey":"YXOLAZRVSSWPPT-UHFFFAOYSA-N","Average Mass":302.238,"Monoisotopic Mass":302.04265}
{"CAS":"9005-49-6","Substance Name":"Heparin"}
{"CAS":"144875-48-9","Substance Name":"Resiquimod","IUPAC Name":"1-[4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol","Molecular Formula":"C17H22N4O2","SMILES":"CCOCC1=NC2=C(N1CC(C)(C)O)C1=CC=CC=C1N=C2N","InChI":"InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)","InChIKey":"BXNMTOQRYBFHNZ-UHFFFAOYSA-N","Average Mass":314.389,"Monoisotopic Mass":314.17428}
{"CAS":"495-60-3","Substance Name":"Zingiberene","IUPAC Name":"(5R)-2-Methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene","Molecular Formula":"C15H24","SMILES":"C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1","InChI":"InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1","InChIKey":"KKOXKGNSUHTUBV-LSDHHAIUSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"122852-42-0","Substance Name":"Alosetron","IUPAC Name":"5-Methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one","Molecular Formula":"C17H18N4O","SMILES":"CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)N=CN1)CC2","InChI":"InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)","InChIKey":"JSWZEAMFRNKZNL-UHFFFAOYSA-N","Average Mass":294.358,"Monoisotopic Mass":294.14806}
{"CAS":"4248-66-2","Substance Name":"Cyanoketone","IUPAC Name":"17beta-Hydroxy-4,4,17alpha-trimethyl-3-oxoandrost-5-ene-2alpha-carbonitrile","Molecular Formula":"C23H33NO2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C(C)(C)C(=O)[C@@]([H])(C[C@]12C)C#N","InChI":"InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14(13-24)19(20)25)8-10-22(4)17(15)9-11-23(22,5)26/h7,14-17,26H,6,8-12H2,1-5H3/t14-,15+,16-,17-,21+,22-,23-/m0/s1","InChIKey":"GTBRTGPZZALPNS-MXHVRSFHSA-N","Average Mass":355.522,"Monoisotopic Mass":355.25113}
{"CAS":"29388-59-8","Substance Name":"Secoisolariciresinol","IUPAC Name":"(2R,3R)-2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol","Molecular Formula":"C20H26O6","SMILES":"COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1","InChI":"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1","InChIKey":"PUETUDUXMCLALY-HOTGVXAUSA-N","Average Mass":362.422,"Monoisotopic Mass":362.17294}
{"CAS":"79-55-0","Substance Name":"Pempidine","IUPAC Name":"1,2,2,6,6-Pentamethylpiperidine","Molecular Formula":"C10H21N","SMILES":"CN1C(C)(C)CCCC1(C)C","InChI":"InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3","InChIKey":"XULIXFLCVXWHRF-UHFFFAOYSA-N","Average Mass":155.285,"Monoisotopic Mass":155.1674}
{"CAS":"9005-53-2","Substance Name":"Lignin"}
{"CAS":"13770-40-6","Substance Name":"Amino radical","Molecular Formula":"H2N","SMILES":"[NH2]","InChI":"InChI=1S/H2N/h1H2","InChIKey":"MDFFNEOEWAXZRQ-UHFFFAOYSA-N","Average Mass":16.023,"Monoisotopic Mass":16.01872}
{"CAS":"170569-88-7","Substance Name":"Mavacoxib","IUPAC Name":"4-[5-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide","Molecular Formula":"C16H11F4N3O2S","SMILES":"NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F","InChI":"InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)","InChIKey":"TTZNQDOUNXBMJV-UHFFFAOYSA-N","Average Mass":385.34,"Monoisotopic Mass":385.05081}
{"CAS":"15687-09-9","Substance Name":"(5-Ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinane-1,3-diyl)bis(3-butoxypropane-1,2-diyl) dicarbamate","IUPAC Name":"(5-Ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinane-1,3-diyl)bis(3-butoxypropane-1,2-diyl) dicarbamate","Molecular Formula":"C28H42N4O9","SMILES":"CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(C1=O)C1=CC=CC=C1)OC(N)=O","InChI":"InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)","InChIKey":"GJJRIOLBUILIGK-UHFFFAOYSA-N","Average Mass":578.663,"Monoisotopic Mass":578.29518}
{"CAS":"67023-02-3","Substance Name":"Methoxypiperamide","Molecular Formula":"C13H18N2O2","SMILES":"COC1=CC=C(C=C1)C(=O)N1CCN(C)CC1","InChI":"InChI=1S/C13H18N2O2/c1-14-7-9-15(10-8-14)13(16)11-3-5-12(17-2)6-4-11/h3-6H,7-10H2,1-2H3","InChIKey":"DWPVVZZGGGCRRM-UHFFFAOYSA-N","Average Mass":234.299,"Monoisotopic Mass":234.13683}
{"CAS":"2709-56-0","Substance Name":"Flupenthixol","IUPAC Name":"2-(4-{3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol","Molecular Formula":"C23H25F3N2OS","SMILES":"OCCN1CCN(CCC=C2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1","InChI":"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2","InChIKey":"NJMYODHXAKYRHW-UHFFFAOYSA-N","Average Mass":434.52,"Monoisotopic Mass":434.16397}
{"CAS":"497-36-9","Substance Name":"2-endo-Norbornanol","IUPAC Name":"(1S,2R,4R)-Bicyclo[2.2.1]heptan-2-ol","Molecular Formula":"C7H12O","SMILES":"O[C@@H]1C[C@@H]2CC[C@H]1C2","InChI":"InChI=1/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5-,6+,7-/s2","InChIKey":"ZQTYQMYDIHMKQB-HNBBVXEKNA-N","Average Mass":112.172,"Monoisotopic Mass":112.08881}
{"CAS":"80-73-9","Substance Name":"1,3-Dimethyl-2-imidazolidinone","IUPAC Name":"1,3-Dimethylimidazolidin-2-one","Molecular Formula":"C5H10N2O","SMILES":"CN1CCN(C)C1=O","InChI":"InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChIKey":"CYSGHNMQYZDMIA-UHFFFAOYSA-N","Average Mass":114.148,"Monoisotopic Mass":114.07931}
{"CAS":"4151-19-3","Substance Name":"Ribulose 5-phosphate","Molecular Formula":"C5H11O8P","SMILES":"OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O","InChI":"InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/s2","InChIKey":"FNZLKVNUWIIPSJ-BJNJOQLTNA-N","Average Mass":230.109,"Monoisotopic Mass":230.01915}
{"CAS":"182563-08-2","Substance Name":"LY 334370","IUPAC Name":"4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide","Molecular Formula":"C21H22FN3O","SMILES":"CN1CCC(CC1)C1=CNC2=C1C=C(NC(=O)C1=CC=C(F)C=C1)C=C2","InChI":"InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)","InChIKey":"MDMJLMDBRQXOOI-UHFFFAOYSA-N","Average Mass":351.425,"Monoisotopic Mass":351.17469}
{"CAS":"10118-76-0","Substance Name":"Calcium permanganate","IUPAC Name":"Calcium bis[tetraoxidomanganate(1-)]","Molecular Formula":"CaMn2O8","SMILES":"[Ca++].[O-][Mn](=O)(=O)=O.[O-][Mn](=O)(=O)=O","InChI":"InChI=1S/Ca.2Mn.8O/q+2;;;;;;;;;2*-1","InChIKey":"HYSMCTNXSYZEHS-UHFFFAOYSA-N","Average Mass":277.946,"Monoisotopic Mass":277.798}
{"CAS":"64058-44-2","Substance Name":"Ketone, 4-(m-hydroxyphenyl)-1-methylisonipecotinoyl methyl","IUPAC Name":"1-[4-(3-Hydroxyphenyl)-1-methylpiperidin-4-yl]ethan-1-one","Molecular Formula":"C14H19NO2","SMILES":"CN1CCC(CC1)(C(C)=O)C1=CC(O)=CC=C1","InChI":"InChI=1S/C14H19NO2/c1-11(16)14(6-8-15(2)9-7-14)12-4-3-5-13(17)10-12/h3-5,10,17H,6-9H2,1-2H3","InChIKey":"RNAGZQQIHXIDQH-UHFFFAOYSA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"1303-60-2","Substance Name":"Gold sulfide (Au2S)","IUPAC Name":"Digold(1+) sulfide","Molecular Formula":"Au2S","SMILES":"[S--].[Au+].[Au+]","InChI":"InChI=1S/2Au.S/q2*+1;-2","InChIKey":"YVIYNOINIIHOCG-UHFFFAOYSA-N","Average Mass":425.99,"Monoisotopic Mass":425.90521}
{"CAS":"88108-26-3","Substance Name":"Pyrethrin","Molecular Formula":"C18H22O5","SMILES":"CCC(=O)OC1CC(=C)C2CC3OC3(C)C2C2OC(=O)C(=C)C12","InChI":"InChI=1/C18H22O5/c1-5-13(19)21-11-6-8(2)10-7-12-18(4,23-12)15(10)16-14(11)9(3)17(20)22-16/h10-12,14-16H,2-3,5-7H2,1,4H3","InChIKey":"HYJYGLGUBUDSLJ-UHFFFAOYNA-N","Average Mass":318.369,"Monoisotopic Mass":318.14672}
{"CAS":"77521-29-0","Substance Name":"(+/-)-alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid","IUPAC Name":"3-(5-Methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)alanine","Molecular Formula":"C7H10N2O4","SMILES":"CC1=C(CC(N)C(O)=O)C(=O)NO1","InChI":"InChI=1/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)","InChIKey":"UUDAMDVQRQNNHZ-UHFFFAOYSA-N","Average Mass":186.167,"Monoisotopic Mass":186.06406}
{"CAS":"622-97-9","Substance Name":"4-Methylstyrene","IUPAC Name":"1-Ethenyl-4-methylbenzene","Molecular Formula":"C9H10","SMILES":"CC1=CC=C(C=C)C=C1","InChI":"InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3","InChIKey":"JLBJTVDPSNHSKJ-UHFFFAOYSA-N","Average Mass":118.179,"Monoisotopic Mass":118.07825}
{"CAS":"591-87-7","Substance Name":"Allyl acetate","IUPAC Name":"Prop-2-en-1-yl acetate","Molecular Formula":"C5H8O2","SMILES":"CC(=O)OCC=C","InChI":"InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3","InChIKey":"FWZUNOYOVVKUNF-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"94790-37-1","Substance Name":"(1H-Benzotriazol-1-yl)[bis(dimethylamino)methylidene]oxidanium","IUPAC Name":"(1H-Benzotriazol-1-yl)[bis(dimethylamino)methylidene]oxidanium","Molecular Formula":"C11H16N5O","SMILES":"CN(C)C(=[O+]N1N=NC2=CC=CC=C12)N(C)C","InChI":"InChI=1S/C11H16N5O/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16/h5-8H,1-4H3/q+1","InChIKey":"CLZISMQKJZCZDN-UHFFFAOYSA-N","Average Mass":234.282,"Monoisotopic Mass":234.13494}
{"CAS":"3589-90-0","Substance Name":"17beta-Estradiol 3-tetrahydropyranyl ether","IUPAC Name":"17beta-[(Oxan-2-yl)oxy]estra-1(10),2,4-trien-3-ol","Molecular Formula":"C23H32O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2OC1CCCCO1","InChI":"InChI=1S/C23H32O3/c1-23-12-11-18-17-8-6-16(24)14-15(17)5-7-19(18)20(23)9-10-21(23)26-22-4-2-3-13-25-22/h6,8,14,18-22,24H,2-5,7,9-13H2,1H3/t18-,19-,20+,21+,22?,23+/m1/s1","InChIKey":"DRRJWMXJIVWKKW-CUFSGNDSSA-N","Average Mass":356.506,"Monoisotopic Mass":356.23514}
{"CAS":"887258-95-9","Substance Name":"(9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta[4,5]pyrido[3,2,1-jk][1,4]benzodiazepine","Molecular Formula":"C15H20N2","SMILES":"[H][C@@]12CCC[C@]1([H])C1=CC=CC3=C1N(C2)CCNC3","InChI":"InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1","InChIKey":"NPTIPEQJIDTVKR-STQMWFEESA-N","Average Mass":228.339,"Monoisotopic Mass":228.16265}
{"CAS":"119237-64-8","Substance Name":"(2S)-2-(Diphenylmethyl)pyrrolidine","IUPAC Name":"(2S)-2-(Diphenylmethyl)pyrrolidine","Molecular Formula":"C17H19N","SMILES":"C1CN[C@@H](C1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-/m0/s1","InChIKey":"OXOBKZZXZVFOBB-INIZCTEOSA-N","Average Mass":237.346,"Monoisotopic Mass":237.15175}
{"CAS":"480-12-6","Substance Name":"Eugenitin","IUPAC Name":"5-Hydroxy-7-methoxy-2,6-dimethyl-4H-1-benzopyran-4-one","Molecular Formula":"C12H12O4","SMILES":"COC1=C(C)C(O)=C2C(=O)C=C(C)OC2=C1","InChI":"InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3","InChIKey":"RGTSAUBIQAKKLC-UHFFFAOYSA-N","Average Mass":220.224,"Monoisotopic Mass":220.07356}
{"CAS":"23567-23-9","Substance Name":"Procyanidin B3","IUPAC Name":"(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol","Molecular Formula":"C30H26O12","SMILES":"O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O","InChI":"InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1","InChIKey":"XFZJEEAOWLFHDH-AVFWISQGSA-N","Average Mass":578.526,"Monoisotopic Mass":578.14243}
{"CAS":"328-39-2","Substance Name":"DL-Leucine","IUPAC Name":"Leucine","Molecular Formula":"C6H13NO2","SMILES":"CC(C)CC(N)C(O)=O","InChI":"InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","InChIKey":"ROHFNLRQFUQHCH-UHFFFAOYSA-N","Average Mass":131.175,"Monoisotopic Mass":131.09463}
{"CAS":"12039-15-5","Substance Name":"Zirconium sulfide (ZrS2)","IUPAC Name":"Bis(sulfido)zirconium","Molecular Formula":"S2Zr","SMILES":"S=[Zr]=S","InChI":"InChI=1S/2S.Zr","InChIKey":"WVMYSOZCZHQCSG-UHFFFAOYSA-N","Average Mass":155.34,"Monoisotopic Mass":153.84884}
{"CAS":"277-10-1","Substance Name":"Cubane","IUPAC Name":"Cubane","Molecular Formula":"C8H8","SMILES":"C12C3C4C1C1C2C3C41","InChI":"InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H","InChIKey":"TXWRERCHRDBNLG-UHFFFAOYSA-N","Average Mass":104.152,"Monoisotopic Mass":104.0626}
{"CAS":"150683-30-0","Substance Name":"Tolvaptan","IUPAC Name":"N-[4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide","Molecular Formula":"C26H25ClN2O3","SMILES":"CC1=CC=CC=C1C(=O)NC1=CC=C(C(=O)N2CCCC(O)C3=C2C=CC(Cl)=C3)C(C)=C1","InChI":"InChI=1/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)","InChIKey":"GYHCTFXIZSNGJT-UHFFFAOYSA-N","Average Mass":448.95,"Monoisotopic Mass":448.15537}
{"CAS":"64431-96-5","Substance Name":"1,3-Bis(tris(hydroxymethyl)methylamino)propaneBis-tris propane","IUPAC Name":"2,2'-[Propane-1,3-diylbis(azanediyl)]bis[2-(hydroxymethyl)propane-1,3-diol]","Molecular Formula":"C11H26N2O6","SMILES":"OCC(CO)(CO)NCCCNC(CO)(CO)CO","InChI":"InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2","InChIKey":"HHKZCCWKTZRCCL-UHFFFAOYSA-N","Average Mass":282.337,"Monoisotopic Mass":282.17909}
{"CAS":"29430-26-0","Substance Name":"Testosterone undecylenate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl undec-10-enoate","Molecular Formula":"C30H46O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C30H46O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,21,24-27H,1,5-20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1","InChIKey":"PBFYIQCFOZXSKC-CNQKSJKFSA-N","Average Mass":454.695,"Monoisotopic Mass":454.3447}
{"CAS":"2447-70-3","Substance Name":"Pseudoakuammigine","Molecular Formula":"C22H26N2O3","SMILES":"COC(=O)C12COC34C5CC1\\C(CN5CCC23C1=CC=CC=C1N4C)=C\\C","InChI":"InChI=1/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4+","InChIKey":"HAGBWVNSVWLTKY-LNKIKWGQNA-N","Average Mass":366.461,"Monoisotopic Mass":366.19434}
{"CAS":"67-45-8","Substance Name":"Furazolidone","IUPAC Name":"3-{[(5-Nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one","Molecular Formula":"C8H7N3O5","SMILES":"[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O","InChI":"InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2","InChIKey":"PLHJDBGFXBMTGZ-UHFFFAOYSA-N","Average Mass":225.16,"Monoisotopic Mass":225.03857}
{"CAS":"58769-20-3","Substance Name":"Kadethrin","IUPAC Name":"(5-Benzylfuran-3-yl)methyl (1S,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate","Molecular Formula":"C23H24O4S","SMILES":"CC1(C)[C@H](\\C=C2/CCSC2=O)[C@@H]1C(=O)OCC1=COC(CC2=CC=CC=C2)=C1","InChI":"InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m1/s1","InChIKey":"UGWALRUNBSBTGI-QJLCOAGJSA-N","Average Mass":396.5,"Monoisotopic Mass":396.13953}
{"CAS":"83411-71-6","Substance Name":"P,P-Bis(2,4,4-trimethylpentyl)phosphinic acid","IUPAC Name":"Bis(2,4,4-trimethylpentyl)phosphinic acid","Molecular Formula":"C16H35O2P","SMILES":"CC(CC(C)(C)C)CP(O)(=O)CC(C)CC(C)(C)C","InChI":"InChI=1/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)","InChIKey":"QUXFOKCUIZCKGS-UHFFFAOYSA-N","Average Mass":290.428,"Monoisotopic Mass":290.23747}
{"CAS":"134-32-7","Substance Name":"1-Naphthylamine","IUPAC Name":"Naphthalen-1-amine","Molecular Formula":"C10H9N","SMILES":"NC1=CC=CC2=C1C=CC=C2","InChI":"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2","InChIKey":"RUFPHBVGCFYCNW-UHFFFAOYSA-N","Average Mass":143.189,"Monoisotopic Mass":143.0735}
{"CAS":"5258-11-7","Substance Name":"trans-(-)-Rose oxide","IUPAC Name":"(2R,4R)-4-Methyl-2-(2-methylprop-1-en-1-yl)oxane","Molecular Formula":"C10H18O","SMILES":"C[C@@H]1CCO[C@H](C1)C=C(C)C","InChI":"InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1","InChIKey":"CZCBTSFUTPZVKJ-ZJUUUORDSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"34273-04-6","Substance Name":"Guanosine 5′-(beta,gamma-imido)triphosphate","IUPAC Name":"5'-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)guanosine","Molecular Formula":"C10H17N6O13P3","SMILES":"NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1","InChIKey":"UQABYHGXWYXDTK-UUOKFMHZSA-N","Average Mass":522.196,"Monoisotopic Mass":522.00665}
{"CAS":"28449-24-3","Substance Name":"17-Bromopregn-4-ene-3,20-dione","IUPAC Name":"17-Bromopregn-4-ene-3,20-dione","Molecular Formula":"C21H29BrO2","SMILES":"[H][C@@]12CC[C@](Br)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H29BrO2/c1-13(23)21(22)11-8-18-16-5-4-14-12-15(24)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1","InChIKey":"IENASMFTJRLBJP-CEGNMAFCSA-N","Average Mass":393.365,"Monoisotopic Mass":392.13509}
{"CAS":"210101-16-9","Substance Name":"Conivaptan","IUPAC Name":"N-[4-(2-Methyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6(3H)-carbonyl)phenyl][1,1'-biphenyl]-2-carboxamide","Molecular Formula":"C32H26N4O2","SMILES":"CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1","InChI":"InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)","InChIKey":"IKENVDNFQMCRTR-UHFFFAOYSA-N","Average Mass":498.586,"Monoisotopic Mass":498.20558}
{"CAS":"125-79-1","Substance Name":"4-Dimethylamino-2,2-diphenylvaleronitrile","IUPAC Name":"4-(Dimethylamino)-2,2-diphenylpentanenitrile","Molecular Formula":"C19H22N2","SMILES":"CC(CC(C#N)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C","InChI":"InChI=1/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3","InChIKey":"GJJQIGFCGLPOQK-UHFFFAOYSA-N","Average Mass":278.399,"Monoisotopic Mass":278.1783}
{"CAS":"90-18-6","Substance Name":"Quercetagetin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O8","SMILES":"OC1=CC2=C(C(O)=C1O)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H","InChIKey":"ZVOLCUVKHLEPEV-UHFFFAOYSA-N","Average Mass":318.237,"Monoisotopic Mass":318.03757}
{"CAS":"9057-02-7","Substance Name":"(2~{R},4~{S},5~{S})-2-[(3~{S},4~{R},6~{R})-6-[(3~{S},4~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol"}
{"CAS":"124854-12-2","Substance Name":"Bicornin","IUPAC Name":"(13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecin\ne-15,16,17-triyl tris(3,4,5-trihydroxybenzoate)","Molecular Formula":"C48H32O30","SMILES":"OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=C(O)C=C4C(=O)OC5=C(C(=CC(O)=C5O)C(=O)O[C@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C4=C3O","InChI":"InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2/t26-,38-,40-,41-,48+/m1/s1","InChIKey":"DOTJYWQAPHIAIF-TWNAEOARSA-N","Average Mass":1088.754,"Monoisotopic Mass":1088.09784}
{"CAS":"4995-43-1","Substance Name":"Estradiol phosphate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl dihydrogen phosphate","Molecular Formula":"C18H25O5P","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2OP(O)(O)=O","InChI":"InChI=1S/C18H25O5P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,17+,18+/m1/s1","InChIKey":"BBWXLCKRYRQQPL-ZBRFXRBCSA-N","Average Mass":352.367,"Monoisotopic Mass":352.14396}
{"CAS":"511-45-5","Substance Name":"Pridinol","IUPAC Name":"1,1-Diphenyl-3-(piperidin-1-yl)propan-1-ol","Molecular Formula":"C20H25NO","SMILES":"OC(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2","InChIKey":"RQXCLMGKHJWMOA-UHFFFAOYSA-N","Average Mass":295.426,"Monoisotopic Mass":295.19361}
{"CAS":"518048-05-0","Substance Name":"Raltegravir","IUPAC Name":"N-[(4-Fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide","Molecular Formula":"C20H21FN6O5","SMILES":"CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1","InChI":"InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)","InChIKey":"CZFFBEXEKNGXKS-UHFFFAOYSA-N","Average Mass":444.423,"Monoisotopic Mass":444.15575}
{"CAS":"1121-89-7","Substance Name":"Glutarimide","IUPAC Name":"Piperidine-2,6-dione","Molecular Formula":"C5H7NO2","SMILES":"O=C1CCCC(=O)N1","InChI":"InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)","InChIKey":"KNCYXPMJDCCGSJ-UHFFFAOYSA-N","Average Mass":113.116,"Monoisotopic Mass":113.04768}
{"CAS":"NOCAS_1045985","Substance Name":"Calcium morphenate"}
{"CAS":"229634-98-4","Substance Name":"TS 108","IUPAC Name":"2-Hydroxypropane-1,2,3-tricarboxylic acid--21-{4-[(diethylamino)methyl]-2-methoxyphenoxy}-7-methyl-19-norpregna-1,3,5(10)-trien-3-ol (1/1) ","Molecular Formula":"C39H55NO10","SMILES":"OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CC1=CC(OC)=C(OCC[C@H]2CC[C@H]3[C@@H]4[C@H](C)CC5=C(C=CC(O)=C5)[C@H]4CC[C@]23C)C=C1","InChI":"InChI=1S/C33H47NO3.C6H8O7/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25-,28-,29+,32-,33-;/m1./s1","InChIKey":"VOHOCSJONOJOSD-SCIDSJFVSA-N","Average Mass":697.866,"Monoisotopic Mass":697.3826}
{"CAS":"4976-25-4","Substance Name":"Tremetone","Molecular Formula":"C13H14O2","SMILES":"CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(C)=O","InChI":"InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1","InChIKey":"UVYUUQGGBNKRFU-CYBMUJFWSA-N","Average Mass":202.253,"Monoisotopic Mass":202.09938}
{"CAS":"124-38-9","Substance Name":"Carbon dioxide","IUPAC Name":"Methanedione","Molecular Formula":"CO2","SMILES":"O=C=O","InChI":"InChI=1S/CO2/c2-1-3","InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","Average Mass":44.009,"Monoisotopic Mass":43.98983}
{"CAS":"31867-59-1","Substance Name":"C55-isoprenyl pyrophosphate","Molecular Formula":"C55H92O7P2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O","InChI":"InChI=1/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+","InChIKey":"NTXGVHCCXVHYCL-RDQGWRCRNA-N","Average Mass":927.282,"Monoisotopic Mass":926.63183}
{"CAS":"55242-55-2","Substance Name":"3,7-Dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-1H-Purine-2,6-dione","IUPAC Name":"3-Methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C15H22N4O3","SMILES":"CCCN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C","InChI":"InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3","InChIKey":"RBQOQRRFDPXAGN-UHFFFAOYSA-N","Average Mass":306.366,"Monoisotopic Mass":306.16919}
{"CAS":"35135-68-3","Substance Name":"Cormetasone","IUPAC Name":"6,6,9-Trifluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H27F3O5","SMILES":"C[C@@H]1C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","InChI":"InChI=1S/C22H27F3O5/c1-11-6-13-14-8-20(23,24)15-7-12(27)4-5-18(15,2)21(14,25)16(28)9-19(13,3)22(11,30)17(29)10-26/h4-5,7,11,13-14,16,26,28,30H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19+,21+,22+/m1/s1","InChIKey":"QVTPFMPYKMLGGK-QPZANWORSA-N","Average Mass":428.448,"Monoisotopic Mass":428.18106}
{"CAS":"NOCAS_1045843","Substance Name":"Dioxalin","Molecular Formula":"C5H6O5","SMILES":"OCC1COC(=O)C(=O)O1","InChI":"InChI=1/C5H6O5/c6-1-3-2-9-4(7)5(8)10-3/h3,6H,1-2H2","InChIKey":"LLQXEQGCIRCAQO-UHFFFAOYNA-N","Average Mass":146.098,"Monoisotopic Mass":146.02152}
{"CAS":"5351-69-9","Substance Name":"Hydrazinecarbothioamide, N-phenyl-","IUPAC Name":"N-Phenylhydrazinecarbothioamide","Molecular Formula":"C7H9N3S","SMILES":"NNC(=S)NC1=CC=CC=C1","InChI":"InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)","InChIKey":"KKIGUVBJOHCXSP-UHFFFAOYSA-N","Average Mass":167.23,"Monoisotopic Mass":167.05172}
{"CAS":"60669-69-4","Substance Name":"Dibutylboranyl trifluoromethanesulfonate","IUPAC Name":"Dibutyl[(trifluoromethanesulfonyl)oxy]borane","Molecular Formula":"C9H18BF3O3S","SMILES":"CCCCB(CCCC)OS(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C9H18BF3O3S/c1-3-5-7-10(8-6-4-2)16-17(14,15)9(11,12)13/h3-8H2,1-2H3","InChIKey":"FAVAVMFXAKZTMV-UHFFFAOYSA-N","Average Mass":274.11,"Monoisotopic Mass":274.10218}
{"CAS":"603-47-4","Substance Name":"Methyl Violet 2BN200","IUPAC Name":"4,4'-{[4-(Methylimino)cyclohexa-2,5-dien-1-ylidene]methylene}bis(N,N-dimethylaniline)--hydrogen chloride (1/1)","Molecular Formula":"C24H28ClN3","SMILES":"Cl.CN=C1C=CC(C=C1)=C(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C24H27N3.ClH/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5;/h6-17H,1-5H3;1H","InChIKey":"JFTBTTPUYRGXDG-UHFFFAOYSA-N","Average Mass":393.96,"Monoisotopic Mass":393.19718}
{"CAS":"222050-77-3","Substance Name":"Mycolactone","IUPAC Name":"(6S,7S,9E)-12-[(4E,6R,7R,9R)-7,9-Dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10\n-pentaenoate","Molecular Formula":"C44H70O9","SMILES":"C[C@@H](O)C[C@@H](O)[C@H](C)\\C=C(/C)C[C@H](C)[C@H]1C\\C=C(C)\\C[C@H](C)[C@H](CCCC(=O)O1)OC(=O)\\C=C\\C(\\C)=C\\C(\\C)=C\\C=C\\C(\\C)=C\\[C@H](O)[C@@H](O)C[C@H](C)O","InChI":"InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1","InChIKey":"WKTLNJXZVDLRTJ-QRRXZRELSA-N","Average Mass":743.035,"Monoisotopic Mass":742.50198}
{"CAS":"10294-28-7","Substance Name":"Gold bromide (AuBr3)","IUPAC Name":"Gold(3+) tribromide","Molecular Formula":"AuBr3","SMILES":"Br[Au](Br)Br","InChI":"InChI=1S/Au.3BrH/h;3*1H/q+3;;;/p-3","InChIKey":"OVWPJGBVJCTEBJ-UHFFFAOYSA-K","Average Mass":436.679,"Monoisotopic Mass":433.72158}
{"CAS":"79660-72-3","Substance Name":"Fleroxacin","IUPAC Name":"6,8-Difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C17H18F3N3O3","SMILES":"CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O","InChI":"InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)","InChIKey":"XBJBPGROQZJDOJ-UHFFFAOYSA-N","Average Mass":369.344,"Monoisotopic Mass":369.13003}
{"CAS":"NOCAS_1027525","Substance Name":"N-(2-Formamidoethanimidoyl)-5-O-phosphono-beta-D-ribofuranosylamine","Molecular Formula":"C8H16N3O8P","SMILES":"[H][C@]1(COP(O)(O)=O)O[C@@]([H])(NC(=N)CNC=O)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1","InChIKey":"PMCOGCVKOAOZQM-XVFCMESISA-N","Average Mass":313.203,"Monoisotopic Mass":313.0675}
{"CAS":"564483-18-7","Substance Name":"X-Phos","IUPAC Name":"Dicyclohexyl[2',4',6'-tri(propan-2-yl)[1,1'-biphenyl]-2-yl]phosphane","Molecular Formula":"C33H49P","SMILES":"CC(C)C1=CC(C(C)C)=C(C(=C1)C(C)C)C1=CC=CC=C1P(C1CCCCC1)C1CCCCC1","InChI":"InChI=1S/C33H49P/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3","InChIKey":"UGOMMVLRQDMAQQ-UHFFFAOYSA-N","Average Mass":476.729,"Monoisotopic Mass":476.35719}
{"CAS":"119911-69-2","Substance Name":"(+)-α-Hexachlorocyclohexane","IUPAC Name":"(1R,2R,3S,4S,5S,6S)-1,2,3,4,5,6-Hexachlorocyclohexane","Molecular Formula":"C6H6Cl6","SMILES":"Cl[C@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl","InChI":"InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m0/s1","InChIKey":"JLYXXMFPNIAWKQ-LKPKBOIGSA-N","Average Mass":290.81,"Monoisotopic Mass":287.86007}
{"CAS":"6799-23-1","Substance Name":"17-(Acetyloxy)-6-chloro-16-methylenepregna-4,6-diene-3,20-dione","IUPAC Name":"6-Chloro-16-methylidene-3,20-dioxopregna-4,6-dien-17-yl acetate","Molecular Formula":"C24H29ClO4","SMILES":"[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C24H29ClO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-12,17-19H,1,6-10H2,2-5H3/t17-,18+,19+,22-,23+,24+/m1/s1","InChIKey":"MDTBKPVVPCIBIT-USYNNDFZSA-N","Average Mass":416.94,"Monoisotopic Mass":416.17544}
{"CAS":"29321-75-3","Substance Name":"2-Naphthalenesulfonic acid, sodium salt (1:1), polymer with formaldehyde"}
{"CAS":"202590-98-5","Substance Name":"Birabresib","Molecular Formula":"C25H22ClN5O2S","SMILES":"CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(O)C=C1)N=C2C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1","InChIKey":"GNMUEVRJHCWKTO-FQEVSTJZSA-N","Average Mass":491.99,"Monoisotopic Mass":491.11827}
{"CAS":"105956-97-6","Substance Name":"Clinafloxacin","IUPAC Name":"7-(3-Aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C17H17ClFN3O3","SMILES":"NC1CCN(C1)C1=C(Cl)C2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O","InChI":"InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)","InChIKey":"QGPKADBNRMWEQR-UHFFFAOYSA-N","Average Mass":365.79,"Monoisotopic Mass":365.09425}
{"CAS":"1313-13-9","Substance Name":"Manganese dioxide","IUPAC Name":"Manganese(4+) dioxide","Molecular Formula":"MnO2","SMILES":"[O--].[O--].[Mn+4]","InChI":"InChI=1S/Mn.2O/q+4;2*-2","InChIKey":"GOPYZMJAIPBUGX-UHFFFAOYSA-N","Average Mass":86.936,"Monoisotopic Mass":86.92787}
{"CAS":"7681-93-8","Substance Name":"Natamycin","IUPAC Name":"(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0~5,7~]octacosa-8,14,16,18,20-\npentaene-25-carboxylic acid","Molecular Formula":"C33H47NO13","SMILES":"[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\\C=C\\C=C\\C=C\\C=C\\C[C@@H](C)OC(=O)\\C=C\\[C@H]1O2)O3","InChI":"InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1","InChIKey":"NCXMLFZGDNKEPB-FFPOYIOWSA-N","Average Mass":665.733,"Monoisotopic Mass":665.30474}
{"CAS":"463-84-3","Substance Name":"Methanetetrol","IUPAC Name":"Methanetetrol","Molecular Formula":"CH4O4","SMILES":"OC(O)(O)O","InChI":"InChI=1S/CH4O4/c2-1(3,4)5/h2-5H","InChIKey":"RXCVUXLCNLVYIA-UHFFFAOYSA-N","Average Mass":80.039,"Monoisotopic Mass":80.01096}
{"CAS":"25694-72-8","Substance Name":"Veronicastroside","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C27H30O15","SMILES":"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1","InChIKey":"SHPPXMGVUDNKLV-KMFFXDMSSA-N","Average Mass":594.522,"Monoisotopic Mass":594.15847}
{"CAS":"12070-15-4","Substance Name":"Diatomic carbon","Molecular Formula":"C2","SMILES":"[C]#[C]","InChI":"InChI=1S/C2/c1-2","InChIKey":"LBVWYGNGGJURHQ-UHFFFAOYSA-N","Average Mass":24.022,"Monoisotopic Mass":24}
{"CAS":"18172-33-3","Substance Name":"Cyclopiazonic acid","IUPAC Name":"(6aR,11aS,11bR)-10-Acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one","Molecular Formula":"C20H20N2O3","SMILES":"[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(=O)C(C(C)=O)=C1O)C2(C)C)=CC=C3","InChI":"InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1","InChIKey":"SZINUGQCTHLQAZ-DQYPLSBCSA-N","Average Mass":336.391,"Monoisotopic Mass":336.14739}
{"CAS":"291-72-5","Substance Name":"Thiepine","IUPAC Name":"Thiepine","Molecular Formula":"C6H6S","SMILES":"S1C=CC=CC=C1","InChI":"InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","InChIKey":"BISQTCXKVNCDDA-UHFFFAOYSA-N","Average Mass":110.17,"Monoisotopic Mass":110.01902}
{"CAS":"111-71-7","Substance Name":"Heptanal","IUPAC Name":"Heptanal","Molecular Formula":"C7H14O","SMILES":"CCCCCCC=O","InChI":"InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3","InChIKey":"FXHGMKSSBGDXIY-UHFFFAOYSA-N","Average Mass":114.188,"Monoisotopic Mass":114.10447}
{"CAS":"59859-58-4","Substance Name":"Femoxetine","IUPAC Name":"(3R,4S)-3-[(4-Methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine","Molecular Formula":"C20H25NO2","SMILES":"COC1=CC=C(OC[C@H]2CN(C)CC[C@@H]2C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20-/m1/s1","InChIKey":"OJSFTALXCYKKFQ-YLJYHZDGSA-N","Average Mass":311.425,"Monoisotopic Mass":311.18853}
{"CAS":"86-87-3","Substance Name":"1-Naphthaleneacetic acid","IUPAC Name":"(Naphthalen-1-yl)acetic acid","Molecular Formula":"C12H10O2","SMILES":"OC(=O)CC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)","InChIKey":"PRPINYUDVPFIRX-UHFFFAOYSA-N","Average Mass":186.21,"Monoisotopic Mass":186.06808}
{"CAS":"16940-66-2","Substance Name":"Boron sodium hydride (BNaH4)","Molecular Formula":"BH4Na","SMILES":"[Na+].[H-][B+3]([H-])([H-])[H-]","InChI":"InChI=1S/BH4.Na/h1H4;/q-1;+1","InChIKey":"YOQDYZUWIQVZSF-UHFFFAOYSA-N","Average Mass":37.83,"Monoisotopic Mass":38.03037}
{"CAS":"5581-32-8","Substance Name":"3,3'-{Propane-2,2-diylbis[(4,1-phenylene)oxy]}di(propane-1,2-diol)","IUPAC Name":"3,3'-{Propane-2,2-diylbis[(4,1-phenylene)oxy]}di(propane-1,2-diol)","Molecular Formula":"C21H28O6","SMILES":"CC(C)(C1=CC=C(OCC(O)CO)C=C1)C1=CC=C(OCC(O)CO)C=C1","InChI":"InChI=1/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3","InChIKey":"NISVZEWKUNUGQQ-UHFFFAOYSA-N","Average Mass":376.449,"Monoisotopic Mass":376.18859}
{"CAS":"15825-70-4","Substance Name":"D-Mannitol, hexanitrate","IUPAC Name":"1,2,3,4,5,6-Hexa-O-nitro-D-mannitol","Molecular Formula":"C6H8N6O18","SMILES":"[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@@H](O[N+]([O-])=O)[C@H](O[N+]([O-])=O)[C@@H](CO[N+]([O-])=O)O[N+]([O-])=O","InChI":"InChI=1S/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22)6(30-12(23)24)4(28-10(19)20)2-26-8(15)16/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1","InChIKey":"DGMJZELBSFOPHH-KVTDHHQDSA-N","Average Mass":452.154,"Monoisotopic Mass":451.98951}
{"CAS":"10112-91-1","Substance Name":"Mercury chloride (Hg2Cl2)","IUPAC Name":"Dichloridodimercury(Hg-Hg)","Molecular Formula":"Cl2Hg2","SMILES":"Cl[Hg][Hg]Cl","InChI":"InChI=1S/2ClH.2Hg/h2*1H;;/q;;2*+1/p-2","InChIKey":"ZOMNIUBKTOKEHS-UHFFFAOYSA-L","Average Mass":472.08,"Monoisotopic Mass":473.87899}
{"CAS":"77-38-3","Substance Name":"Chlorphenoxamide","IUPAC Name":"2-[1-(4-Chlorophenyl)-1-phenylethoxy]-N,N-dimethylethan-1-amine","Molecular Formula":"C18H22ClNO","SMILES":"CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3","InChIKey":"KKHPNPMTPORSQE-UHFFFAOYSA-N","Average Mass":303.83,"Monoisotopic Mass":303.13899}
{"CAS":"12037-65-9","Substance Name":"Titanium phosphide (TiP)","Molecular Formula":"PTi","SMILES":"[P-3].[Ti+3]","InChI":"InChI=1S/P.Ti/q-3;+3","InChIKey":"PSOKKOYCHIKANE-UHFFFAOYSA-N","Average Mass":78.841,"Monoisotopic Mass":78.9217}
{"CAS":"732-11-6","Substance Name":"Phosmet","IUPAC Name":"S-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate","Molecular Formula":"C11H12NO4PS2","SMILES":"COP(=S)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3","InChIKey":"LMNZTLDVJIUSHT-UHFFFAOYSA-N","Average Mass":317.31,"Monoisotopic Mass":316.99454}
{"CAS":"115344-47-3","Substance Name":"Siguazodan","IUPAC Name":"N-Cyano-N'-methyl-N''-[4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl]guanidine","Molecular Formula":"C14H16N6O","SMILES":"CN\\C(NC#N)=N/C1=CC=C(C=C1)C1=NNC(=O)CC1C","InChI":"InChI=1S/C14H16N6O/c1-9-7-12(21)19-20-13(9)10-3-5-11(6-4-10)18-14(16-2)17-8-15/h3-6,9H,7H2,1-2H3,(H,19,21)(H2,16,17,18)","InChIKey":"NUHPODZZKHQQET-UHFFFAOYSA-N","Average Mass":284.323,"Monoisotopic Mass":284.13856}
{"CAS":"4268-36-4","Substance Name":"Tybamate","IUPAC Name":"2-[(Carbamoyloxy)methyl]-2-methylpentyl butylcarbamate (non-preferred name)","Molecular Formula":"C13H26N2O4","SMILES":"CCCCNC(=O)OCC(C)(CCC)COC(N)=O","InChI":"InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)","InChIKey":"PRBORDFJHHAISJ-UHFFFAOYSA-N","Average Mass":274.361,"Monoisotopic Mass":274.18926}
{"CAS":"9003-56-9","Substance Name":"Acrylonitrile Butadiene Styrene"}
{"CAS":"12596-21-3","Substance Name":"Helium trimer (He3)"}
{"CAS":"111-02-4","Substance Name":"(E)-Squalene","IUPAC Name":"(6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene","Molecular Formula":"C30H50","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+","InChIKey":"YYGNTYWPHWGJRM-AAJYLUCBSA-N","Average Mass":410.73,"Monoisotopic Mass":410.39125}
{"CAS":"179120-92-4","Substance Name":"Altinicline","IUPAC Name":"3-Ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine","Molecular Formula":"C12H14N2","SMILES":"CN1CCC[C@H]1C1=CN=CC(=C1)C#C","InChI":"InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/t12-/m0/s1","InChIKey":"NUPUDYKEEJNZRG-LBPRGKRZSA-N","Average Mass":186.258,"Monoisotopic Mass":186.1157}
{"CAS":"1304-56-9","Substance Name":"Beryllium oxide (BeO)","IUPAC Name":"(Oxido)beryllium","Molecular Formula":"BeO","SMILES":"[Be]=O","InChI":"InChI=1S/Be.O","InChIKey":"LTPBRCUWZOMYOC-UHFFFAOYSA-N","Average Mass":25.011,"Monoisotopic Mass":25.0071}
{"CAS":"20762-60-1","Substance Name":"Potassium azide","IUPAC Name":"Potassium azide","Molecular Formula":"KN3","SMILES":"[K+].[N-]=[N+]=[N-]","InChI":"InChI=1S/K.N3/c;1-3-2/q+1;-1","InChIKey":"TZLVRPLSVNESQC-UHFFFAOYSA-N","Average Mass":81.119,"Monoisotopic Mass":80.97293}
{"CAS":"10262-69-8","Substance Name":"Maprotiline","IUPAC Name":"3-(9,10-Ethanoanthracen-9(10H)-yl)-N-methylpropan-1-amine","Molecular Formula":"C20H23N","SMILES":"CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21","InChI":"InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3","InChIKey":"QSLMDECMDJKHMQ-UHFFFAOYSA-N","Average Mass":277.411,"Monoisotopic Mass":277.18305}
{"CAS":"2763-96-4","Substance Name":"Muscimol","IUPAC Name":"5-(Aminomethyl)-1,2-oxazol-3-ol","Molecular Formula":"C4H6N2O2","SMILES":"NCC1=CC(O)=NO1","InChI":"InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)","InChIKey":"ZJQHPWUVQPJPQT-UHFFFAOYSA-N","Average Mass":114.104,"Monoisotopic Mass":114.04293}
{"CAS":"NOCAS_1018250","Substance Name":"4-Fluoropethidine","IUPAC Name":"Ethyl 4-(4-fluorophenyl)-1-methylpiperidine-4-carboxylate","Molecular Formula":"C15H20FNO2","SMILES":"CCOC(=O)C1(CCN(C)CC1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C15H20FNO2/c1-3-19-14(18)15(8-10-17(2)11-9-15)12-4-6-13(16)7-5-12/h4-7H,3,8-11H2,1-2H3","InChIKey":"CHOQGLPFQOQESN-UHFFFAOYSA-N","Average Mass":265.328,"Monoisotopic Mass":265.14781}
{"CAS":"211555-30-5","Substance Name":"6-Amino-5-nitropyridin-2(1H)-one","IUPAC Name":"6-Amino-5-nitropyridin-2(1H)-one","Molecular Formula":"C5H5N3O3","SMILES":"NC1=C(C=CC(=O)N1)[N+]([O-])=O","InChI":"InChI=1S/C5H5N3O3/c6-5-3(8(10)11)1-2-4(9)7-5/h1-2H,(H3,6,7,9)","InChIKey":"JFGLOZOVAGYLKU-UHFFFAOYSA-N","Average Mass":155.113,"Monoisotopic Mass":155.03309}
{"CAS":"1113-02-6","Substance Name":"Omethoate","IUPAC Name":"O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorothioate","Molecular Formula":"C5H12NO4PS","SMILES":"CNC(=O)CSP(=O)(OC)OC","InChI":"InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)","InChIKey":"PZXOQEXFMJCDPG-UHFFFAOYSA-N","Average Mass":213.19,"Monoisotopic Mass":213.02247}
{"CAS":"82964-04-3","Substance Name":"Tolrestat","IUPAC Name":"N-[6-Methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-N-methylglycine","Molecular Formula":"C16H14F3NO3S","SMILES":"COC1=C(C2=CC=CC(C(=S)N(C)CC(O)=O)=C2C=C1)C(F)(F)F","InChI":"InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)","InChIKey":"LUBHDINQXIHVLS-UHFFFAOYSA-N","Average Mass":357.35,"Monoisotopic Mass":357.06465}
{"CAS":"148-79-8","Substance Name":"Thiabendazole","IUPAC Name":"2-(1,3-Thiazol-4-yl)-1H-benzimidazole","Molecular Formula":"C10H7N3S","SMILES":"N1C2=C(C=CC=C2)N=C1C1=CSC=N1","InChI":"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)","InChIKey":"WJCNZQLZVWNLKY-UHFFFAOYSA-N","Average Mass":201.25,"Monoisotopic Mass":201.03607}
{"CAS":"498-95-3","Substance Name":"3-​Piperidinecarboxylic acid","IUPAC Name":"Piperidine-3-carboxylic acid","Molecular Formula":"C6H11NO2","SMILES":"OC(=O)C1CCCNC1","InChI":"InChI=1/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)","InChIKey":"XJLSEXAGTJCILF-UHFFFAOYSA-N","Average Mass":129.159,"Monoisotopic Mass":129.07898}
{"CAS":"3058-38-6","Substance Name":"1,3,5-Benzenetriamine, 2,4,6-trinitro-","IUPAC Name":"2,4,6-Trinitrobenzene-1,3,5-triamine","Molecular Formula":"C6H6N6O6","SMILES":"NC1=C(C(N)=C(C(N)=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2","InChIKey":"JDFUJAMTCCQARF-UHFFFAOYSA-N","Average Mass":258.15,"Monoisotopic Mass":258.03488}
{"CAS":"252260-02-9","Substance Name":"Posizolid","IUPAC Name":"(5R)-3-(4-{1-[(2S)-2,3-Dihydroxypropanoyl]-1,2,3,6-tetrahydropyridin-4-yl}-3,5-difluorophenyl)-5-{[(1,2-oxazol-3-yl)oxy]methyl}-1,3-oxazolidin-2-one","Molecular Formula":"C21H21F2N3O7","SMILES":"OC[C@H](O)C(=O)N1CCC(=CC1)C1=C(F)C=C(C=C1F)N1C[C@H](COC2=NOC=C2)OC1=O","InChI":"InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2/t14-,17+/m1/s1","InChIKey":"HBUJYEUPIIJJOS-PBHICJAKSA-N","Average Mass":465.41,"Monoisotopic Mass":465.13476}
{"CAS":"33704-61-9","Substance Name":"Cashmeran","IUPAC Name":"1,1,2,3,3-Pentamethyl-1,2,3,5,6,7-hexahydro-4H-inden-4-one","Molecular Formula":"C14H22O","SMILES":"CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C","InChI":"InChI=1/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3","InChIKey":"MIZGSAALSYARKU-UHFFFAOYSA-N","Average Mass":206.329,"Monoisotopic Mass":206.16707}
{"CAS":"9011-14-7","Substance Name":"Methyl methacrylate homopolymer","Molecular Formula":"(C5H8O2)n","SMILES":"COC(=O)C(C)(-*)C-* |$;;;;;;star_e;;star_e$,lp:1:2,3:2,Sg:n:8,6,7,0,1,3,2,5,4::ht|"}
{"CAS":"53-95-2","Substance Name":"N-Hydroxy-2-acetylaminofluorene","IUPAC Name":"N-(9H-Fluoren-2-yl)-N-hydroxyacetamide","Molecular Formula":"C15H13NO2","SMILES":"CC(=O)N(O)C1=CC2=C(C=C1)C1=CC=CC=C1C2","InChI":"InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3","InChIKey":"SOKUIEGXJHVFDV-UHFFFAOYSA-N","Average Mass":239.274,"Monoisotopic Mass":239.09463}
{"CAS":"86914-11-6","Substance Name":"Tolgabide","Molecular Formula":"C18H18Cl2N2O2","SMILES":"[H]OC1=C(C=C(Cl)C=C1C)C(=N\\CCCC(=O)N([H])[H])\\C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C18H18Cl2N2O2/c1-11-9-14(20)10-15(18(11)24)17(22-8-2-3-16(21)23)12-4-6-13(19)7-5-12/h4-7,9-10,24H,2-3,8H2,1H3,(H2,21,23)/b22-17+","InChIKey":"AOAFGVWKONLQRN-OQKWZONESA-N","Average Mass":365.25,"Monoisotopic Mass":364.07453}
{"CAS":"18127-01-0","Substance Name":"3-(4-tert-Butylphenyl)propanal","IUPAC Name":"3-(4-tert-Butylphenyl)propanal","Molecular Formula":"C13H18O","SMILES":"CC(C)(C)C1=CC=C(CCC=O)C=C1","InChI":"InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3","InChIKey":"FZJUFJKVIYFBSY-UHFFFAOYSA-N","Average Mass":190.286,"Monoisotopic Mass":190.13576}
{"CAS":"110958-19-5","Substance Name":"Fasoracetam","IUPAC Name":"(5R)-5-(Piperidine-1-carbonyl)pyrrolidin-2-one","Molecular Formula":"C10H16N2O2","SMILES":"O=C([C@H]1CCC(=O)N1)N1CCCCC1","InChI":"InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1","InChIKey":"GOWRRBABHQUJMX-MRVPVSSYSA-N","Average Mass":196.25,"Monoisotopic Mass":196.12118}
{"CAS":"38078-09-0","Substance Name":"Diethylaminosulfur trifluoride","IUPAC Name":"N-Ethyl-N-(trifluoro-lambda~4~-sulfanyl)ethanamine","Molecular Formula":"C4H10F3NS","SMILES":"CCN(CC)S(F)(F)F","InChI":"InChI=1S/C4H10F3NS/c1-3-8(4-2)9(5,6)7/h3-4H2,1-2H3","InChIKey":"CSJLBAMHHLJAAS-UHFFFAOYSA-N","Average Mass":161.19,"Monoisotopic Mass":161.04861}
{"CAS":"502-56-7","Substance Name":"5-Nonanone","IUPAC Name":"Nonan-5-one","Molecular Formula":"C9H18O","SMILES":"CCCCC(=O)CCCC","InChI":"InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3","InChIKey":"WSGCRAOTEDLMFQ-UHFFFAOYSA-N","Average Mass":142.242,"Monoisotopic Mass":142.13576}
{"CAS":"312314-18-4","Substance Name":"2-(4-Fluoro-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine","Molecular Formula":"C13H17FN2O","SMILES":"COC1=C(F)C2=C(NC=C2CCN(C)C)C=C1","InChI":"InChI=1S/C13H17FN2O/c1-16(2)7-6-9-8-15-10-4-5-11(17-3)13(14)12(9)10/h4-5,8,15H,6-7H2,1-3H3","InChIKey":"CTEKFOKTEGQYLO-UHFFFAOYSA-N","Average Mass":236.29,"Monoisotopic Mass":236.13249}
{"CAS":"73725-85-6","Substance Name":"Lidanserin","IUPAC Name":"4-(3-{3-[4-(4-Fluorobenzoyl)piperidin-1-yl]propoxy}-4-methoxyphenyl)pyrrolidin-2-one","Molecular Formula":"C26H31FN2O4","SMILES":"COC1=CC=C(C=C1OCCCN1CCC(CC1)C(=O)C1=CC=C(F)C=C1)C1CNC(=O)C1","InChI":"InChI=1/C26H31FN2O4/c1-32-23-8-5-20(21-16-25(30)28-17-21)15-24(23)33-14-2-11-29-12-9-19(10-13-29)26(31)18-3-6-22(27)7-4-18/h3-8,15,19,21H,2,9-14,16-17H2,1H3,(H,28,30)","InChIKey":"JDYWZVJXSMADHP-UHFFFAOYSA-N","Average Mass":454.542,"Monoisotopic Mass":454.22679}
{"CAS":"1294-74-2","Substance Name":"Plumbocene","Molecular Formula":"C10H10Pb","SMILES":"[Pb++]123456789[C-]%10([H])[C]1([H])=[C]2([H])[C]3([H])=[C]4%10[H].[H][C-]51[C]6([H])=[C]7([H])[C]8([H])=[C]91[H]","InChI":"InChI=1S/2C5H5.Pb/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2","InChIKey":"LGXYZSLLRNHFDL-UHFFFAOYSA-N","Average Mass":337.4,"Monoisotopic Mass":338.0549}
{"CAS":"156364-04-4","Substance Name":"5,6,7,8-Tetrahydro-3-(5-methoxy-1,3,4-oxadiazol-2-yl)-6-(phenylmethyl)-1,6-naphthyridin-2(1H)-one","Molecular Formula":"C18H18N4O3","SMILES":"COC1=NN=C(O1)C1=CC2=C(CCN(CC3=CC=CC=C3)C2)NC1=O","InChI":"InChI=1S/C18H18N4O3/c1-24-18-21-20-17(25-18)14-9-13-11-22(8-7-15(13)19-16(14)23)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,19,23)","InChIKey":"BZLLVTYOOJNQIF-UHFFFAOYSA-N","Average Mass":338.367,"Monoisotopic Mass":338.13789}
{"CAS":"60239-18-1","Substance Name":"Tetraxetan","IUPAC Name":"2,2',2'',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acid","Molecular Formula":"C16H28N4O8","SMILES":"OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1","InChI":"InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)","InChIKey":"WDLRUFUQRNWCPK-UHFFFAOYSA-N","Average Mass":404.42,"Monoisotopic Mass":404.19071}
{"CAS":"103744-88-3","Substance Name":"Flavogallonic acid","IUPAC Name":"3,4,5-Trihydroxy-2-(2,3,7,8-tetrahydroxy-5,10-dioxo-5,10-dihydro[1]benzopyrano[5,4,3-cde][1]benzopyran-1-yl)benzoic acid","Molecular Formula":"C21H10O13","SMILES":"OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC(C(O)=C1O)=C24","InChI":"InChI=1S/C21H10O13/c22-5-1-3(19(29)30)7(14(26)12(5)24)9-11-10-8-4(20(31)33-18(10)16(28)15(9)27)2-6(23)13(25)17(8)34-21(11)32/h1-2,22-28H,(H,29,30)","InChIKey":"KPGXIKDTCNMCAR-UHFFFAOYSA-N","Average Mass":470.298,"Monoisotopic Mass":470.01214}
{"CAS":"12061-16-4","Substance Name":"Erbium sesquioxide","IUPAC Name":"Erbium oxide (2/3)","Molecular Formula":"Er2O3","SMILES":"[O--].[O--].[O--].[Er+3].[Er+3]","InChI":"InChI=1S/2Er.3O/q2*+3;3*-2","InChIKey":"ZXGIFJXRQHZCGJ-UHFFFAOYSA-N","Average Mass":382.515,"Monoisotopic Mass":379.84534}
{"CAS":"7440-36-0","Substance Name":"Antimony","IUPAC Name":"Antimony","Molecular Formula":"Sb","SMILES":"[Sb]","InChI":"InChI=1S/Sb","InChIKey":"WATWJIUSRGPENY-UHFFFAOYSA-N","Average Mass":121.76,"Monoisotopic Mass":120.90381}
{"CAS":"1952-67-6","Substance Name":"Crotylbarbital","IUPAC Name":"5-(But-2-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C10H14N2O3","SMILES":"CCC1(CC=CC)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C10H14N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3,5H,4,6H2,1-2H3,(H2,11,12,13,14,15)","InChIKey":"KNMOHCLEINXVBG-UHFFFAOYSA-N","Average Mass":210.233,"Monoisotopic Mass":210.10044}
{"CAS":"82854-37-3","Substance Name":"Echinacoside","IUPAC Name":"2-(3,4-Dihydroxyphenyl)ethyl 6-deoxy-alpha-L-mannopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->6)]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside","Molecular Formula":"C35H46O20","SMILES":"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1","InChIKey":"FSBUXLDOLNLABB-ISAKITKMSA-N","Average Mass":786.733,"Monoisotopic Mass":786.25824}
{"CAS":"991-20-8","Substance Name":"Testosterone palmitate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl hexadecanoate","Molecular Formula":"C35H58O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C35H58O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(37)38-32-21-20-30-29-19-18-27-26-28(36)22-24-34(27,2)31(29)23-25-35(30,32)3/h26,29-32H,4-25H2,1-3H3/t29-,30-,31-,32-,34-,35-/m0/s1","InChIKey":"OKFBXYQPCPWWRP-SHDAAXGTSA-N","Average Mass":526.846,"Monoisotopic Mass":526.4386}
{"CAS":"75-10-5","Substance Name":"Difluoromethane","IUPAC Name":"Difluoromethane","Molecular Formula":"CH2F2","SMILES":"FCF","InChI":"InChI=1S/CH2F2/c2-1-3/h1H2","InChIKey":"RWRIWBAIICGTTQ-UHFFFAOYSA-N","Average Mass":52.024,"Monoisotopic Mass":52.01246}
{"CAS":"1949-78-6","Substance Name":"L-Lyxose","IUPAC Name":"L-Lyxose","Molecular Formula":"C5H10O5","SMILES":"OC[C@H](O)[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1","InChIKey":"PYMYPHUHKUWMLA-YUPRTTJUSA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"95-68-1","Substance Name":"2,4-Dimethylaniline","IUPAC Name":"2,4-Dimethylaniline","Molecular Formula":"C8H11N","SMILES":"CC1=CC(C)=C(N)C=C1","InChI":"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3","InChIKey":"CZZZABOKJQXEBO-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"102322-83-8","Substance Name":"(E)-5-Methyl-2-hepten-4-one","IUPAC Name":"(2E)-5-Methylhept-2-en-4-one","Molecular Formula":"C8H14O","SMILES":"CCC(C)C(=O)\\C=C\\C","InChI":"InChI=1/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+","InChIKey":"ARJWAURHQDJJAC-GQCTYLIASA-N","Average Mass":126.199,"Monoisotopic Mass":126.10447}
{"CAS":"103560-62-9","Substance Name":"4-Oxo-2-nonenal","Molecular Formula":"C9H14O2","SMILES":"CCCCCC(=O)\\C=C\\C=O","InChI":"InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+","InChIKey":"SEPPVOUBHWNCAW-FNORWQNLSA-N","Average Mass":154.209,"Monoisotopic Mass":154.09938}
{"CAS":"16960-16-0","Substance Name":"Cosyntropin","IUPAC Name":"Seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-D-lysyl-D-lysyl-D-arginyl-D-arginyl-L-prolyl-L-valyl-L-lysyl-\nL-valyl-L-tyrosyl-L-proline","Molecular Formula":"C136H210N40O31S","SMILES":"CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C(N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O","InChI":"InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+/m1/s1","InChIKey":"ZOEFCCMDUURGSE-CQVUSSRSSA-N","Average Mass":2933.49,"Monoisotopic Mass":2931.58064}
{"CAS":"503-40-2","Substance Name":"Methanedisulfonic acid","IUPAC Name":"Methanedisulfonic acid","Molecular Formula":"CH4O6S2","SMILES":"OS(=O)(=O)CS(O)(=O)=O","InChI":"InChI=1S/CH4O6S2/c2-8(3,4)1-9(5,6)7/h1H2,(H,2,3,4)(H,5,6,7)","InChIKey":"OPUAWDUYWRUIIL-UHFFFAOYSA-N","Average Mass":176.16,"Monoisotopic Mass":175.94493}
{"CAS":"129-00-0","Substance Name":"Pyrene","IUPAC Name":"Pyrene","Molecular Formula":"C16H10","SMILES":"C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1","InChI":"InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H","InChIKey":"BBEAQIROQSPTKN-UHFFFAOYSA-N","Average Mass":202.256,"Monoisotopic Mass":202.07825}
{"CAS":"631-27-6","Substance Name":"Glyclopyramide","IUPAC Name":"4-Chloro-N-[(pyrrolidin-1-yl)carbamoyl]benzene-1-sulfonamide","Molecular Formula":"C11H14ClN3O3S","SMILES":"ClC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCC1","InChI":"InChI=1S/C11H14ClN3O3S/c12-9-3-5-10(6-4-9)19(17,18)14-11(16)13-15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H2,13,14,16)","InChIKey":"HNSCCNJWTJUGNQ-UHFFFAOYSA-N","Average Mass":303.76,"Monoisotopic Mass":303.04444}
{"CAS":"258-38-8","Substance Name":"heptacene","IUPAC Name":"Heptacene","Molecular Formula":"C30H18","SMILES":"C1=CC2=CC3=CC4=CC5=CC6=CC7=CC=CC=C7C=C6C=C5C=C4C=C3C=C2C=C1","InChI":"InChI=1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H","InChIKey":"KDEZIUOWTXJEJK-UHFFFAOYSA-N","Average Mass":378.474,"Monoisotopic Mass":378.14085}
{"CAS":"13780-03-5","Substance Name":"Sulfurous acid, calcium salt (2:1)","IUPAC Name":"Calcium bis(hydrogen sulfite)","Molecular Formula":"CaH2O6S2","SMILES":"[Ca++].OS([O-])=O.OS([O-])=O","InChI":"InChI=1S/Ca.2H2O3S/c;2*1-4(2)3/h;2*(H2,1,2,3)/q+2;;/p-2","InChIKey":"LVGQIQHJMRUCRM-UHFFFAOYSA-L","Average Mass":202.21,"Monoisotopic Mass":201.89187}
{"CAS":"123-01-3","Substance Name":"Dodecylbenzene","IUPAC Name":"Dodecylbenzene","Molecular Formula":"C18H30","SMILES":"CCCCCCCCCCCCC1=CC=CC=C1","InChI":"InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3","InChIKey":"KWKXNDCHNDYVRT-UHFFFAOYSA-N","Average Mass":246.438,"Monoisotopic Mass":246.23475}
{"CAS":"12162-15-1","Substance Name":"Helium, compd. with lithium (1:1)","IUPAC Name":"Helium--lithium (1/1)","Molecular Formula":"HeLi","SMILES":"[He].[Li]","InChI":"InChI=1S/He.Li","InChIKey":"SINKHWKNPANGEK-UHFFFAOYSA-N","Average Mass":10.94,"Monoisotopic Mass":11.01861}
{"CAS":"3626-55-9","Substance Name":"beta-Methyl-alpha,alpha-diphenyl-4-morpholinebutanoic acid","Molecular Formula":"C21H25NO3","SMILES":"CC(CN1CCOCC1)C(C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C21H25NO3/c1-17(16-22-12-14-25-15-13-22)21(20(23)24,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,23,24)","InChIKey":"AWLNVHVUYACOMZ-UHFFFAOYSA-N","Average Mass":339.435,"Monoisotopic Mass":339.18344}
{"CAS":"469-82-9","Substance Name":"Etoxeridine","IUPAC Name":"Ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C18H27NO4","SMILES":"CCOC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3","InChIKey":"KJTKYGFGPQSRRA-UHFFFAOYSA-N","Average Mass":321.417,"Monoisotopic Mass":321.19401}
{"CAS":"3766-81-2","Substance Name":"Fenobucarb","IUPAC Name":"2-(Butan-2-yl)phenyl methylcarbamate","Molecular Formula":"C12H17NO2","SMILES":"CCC(C)C1=CC=CC=C1OC(=O)NC","InChI":"InChI=1/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)","InChIKey":"DIRFUJHNVNOBMY-UHFFFAOYSA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"768-03-6","Substance Name":"3-Oxo-3-phenylpropene","IUPAC Name":"1-Phenylprop-2-en-1-one","Molecular Formula":"C9H8O","SMILES":"C=CC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2","InChIKey":"KUIZKZHDMPERHR-UHFFFAOYSA-N","Average Mass":132.162,"Monoisotopic Mass":132.05751}
{"CAS":"170364-57-5","Substance Name":"Enzastaurin","IUPAC Name":"3-(1-Methyl-1H-indol-3-yl)-4-(1-{1-[(pyridin-2-yl)methyl]piperidin-4-yl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione","Molecular Formula":"C32H29N5O2","SMILES":"CN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CN(C2CCN(CC3=NC=CC=C3)CC2)C2=C1C=CC=C2","InChI":"InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)","InChIKey":"AXRCEOKUDYDWLF-UHFFFAOYSA-N","Average Mass":515.617,"Monoisotopic Mass":515.23212}
{"CAS":"1619228-89-5","Substance Name":"4'-Fluorocannabidiol","Molecular Formula":"C21H29FO2","SMILES":"CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1F","InChI":"InChI=1S/C21H29FO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3/t16-,17+/m0/s1","InChIKey":"OGZHPYIVJQZXQS-DLBZAZTESA-N","Average Mass":332.459,"Monoisotopic Mass":332.21516}
{"CAS":"54-16-0","Substance Name":"(5-Hydroxy-1H-indol-3-yl)acetic acid","IUPAC Name":"(5-Hydroxy-1H-indol-3-yl)acetic acid","Molecular Formula":"C10H9NO3","SMILES":"OC(=O)CC1=CNC2=CC=C(O)C=C12","InChI":"InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)","InChIKey":"DUUGKQCEGZLZNO-UHFFFAOYSA-N","Average Mass":191.186,"Monoisotopic Mass":191.05824}
{"CAS":"9050-36-6","Substance Name":"Maltodextrin"}
{"CAS":"77-20-3","Substance Name":"Alphaprodine","IUPAC Name":"(3S,4R)-1,3-Dimethyl-4-phenylpiperidin-4-yl propanoate","Molecular Formula":"C16H23NO2","SMILES":"CCC(=O)O[C@@]1(CCN(C)C[C@@H]1C)C1=CC=CC=C1","InChI":"InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m0/s1","InChIKey":"UVAZQQHAVMNMHE-XJKSGUPXSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"7783-08-6","Substance Name":"Selenic acid","IUPAC Name":"Selenic acid","Molecular Formula":"H2O4Se","SMILES":"O[Se](O)(=O)=O","InChI":"InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)","InChIKey":"QYHFIVBSNOWOCQ-UHFFFAOYSA-N","Average Mass":144.983,"Monoisotopic Mass":145.91183}
{"CAS":"51-17-2","Substance Name":"Benzimidazole","IUPAC Name":"1H-Benzimidazole","Molecular Formula":"C7H6N2","SMILES":"N1C=NC2=C1C=CC=C2","InChI":"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","InChIKey":"HYZJCKYKOHLVJF-UHFFFAOYSA-N","Average Mass":118.139,"Monoisotopic Mass":118.0531}
{"CAS":"666-52-4","Substance Name":"(2H6)Acetone","IUPAC Name":"(~2~H_6_)Propan-2-one","Molecular Formula":"C3D6O","SMILES":"[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]","InChI":"InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3","InChIKey":"CSCPPACGZOOCGX-WFGJKAKNSA-N","Average Mass":64.117,"Monoisotopic Mass":64.07953}
{"CAS":"885490-15-3","Substance Name":"S-444,823","Molecular Formula":"C25H33N3O4S","SMILES":"OC(=O)CCC1=CSC(NC(=O)C2=CC3=C(CCCCCC3)N(CC3CCCCC3)C2=O)=N1","InChI":"InChI=1S/C25H33N3O4S/c29-22(30)13-12-19-16-33-25(26-19)27-23(31)20-14-18-10-6-1-2-7-11-21(18)28(24(20)32)15-17-8-4-3-5-9-17/h14,16-17H,1-13,15H2,(H,29,30)(H,26,27,31)","InChIKey":"SYBONVBDFTYUQP-UHFFFAOYSA-N","Average Mass":471.62,"Monoisotopic Mass":471.21918}
{"CAS":"3440-28-6","Substance Name":"Betamipron","IUPAC Name":"N-Benzoyl-beta-alanine","Molecular Formula":"C10H11NO3","SMILES":"OC(=O)CCNC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)","InChIKey":"CWXYHOHYCJXYFQ-UHFFFAOYSA-N","Average Mass":193.202,"Monoisotopic Mass":193.07389}
{"CAS":"14965-52-7","Substance Name":"Trichlorofluorosilane","IUPAC Name":"Trichloro(fluoro)silane","Molecular Formula":"Cl3FSi","SMILES":"F[Si](Cl)(Cl)Cl","InChI":"InChI=1S/Cl3FSi/c1-5(2,3)4","InChIKey":"PGHWHQUVLXTFLZ-UHFFFAOYSA-N","Average Mass":153.43,"Monoisotopic Mass":151.88189}
{"CAS":"64803-86-7","Substance Name":"Polyene E","Molecular Formula":"C25H36O4","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1(O)C(C)(C)CCCC1(C)O)=C/C=C/C=C(\\C)C(O)=O","InChI":"InChI=1/C25H36O4/c1-19(11-7-8-14-21(3)22(26)27)12-9-13-20(2)15-18-25(29)23(4,5)16-10-17-24(25,6)28/h7-9,11-15,18,28-29H,10,16-17H2,1-6H3,(H,26,27)/b8-7+,12-9+,18-15+,19-11+,20-13+,21-14+","InChIKey":"YBWOXWSKTIHNHZ-XMFRUMHENA-N","Average Mass":400.559,"Monoisotopic Mass":400.26136}
{"CAS":"72-33-3","Substance Name":"Mestranol","IUPAC Name":"3-Methoxy-17alpha-19-norpregna-1,3,5(10)-trien-20-yn-17-ol","Molecular Formula":"C21H26O2","SMILES":"COC1=CC2=C(C=C1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C)[C@@H]1CC2","InChI":"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1","InChIKey":"IMSSROKUHAOUJS-MJCUULBUSA-N","Average Mass":310.437,"Monoisotopic Mass":310.19328}
{"CAS":"NOCAS_1032044","Substance Name":"Pawhuskin A","Molecular Formula":"C29H36O4","SMILES":"CC(C)=CCC\\C(C)=C\\CC1=C(\\C=C\\C2=CC=C(O)C(O)=C2CC=C(C)C)C=C(O)C=C1O","InChI":"InChI=1S/C29H36O4/c1-19(2)7-6-8-21(5)10-15-25-23(17-24(30)18-28(25)32)12-11-22-13-16-27(31)29(33)26(22)14-9-20(3)4/h7,9-13,16-18,30-33H,6,8,14-15H2,1-5H3/b12-11+,21-10+","InChIKey":"LZRXMBPDNILKDO-ZVBRSKEYSA-N","Average Mass":448.603,"Monoisotopic Mass":448.26136}
{"CAS":"7413-36-7","Substance Name":"Nifenalol","IUPAC Name":"1-(4-Nitrophenyl)-2-[(propan-2-yl)amino]ethan-1-ol","Molecular Formula":"C11H16N2O3","SMILES":"CC(C)NCC(O)C1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3","InChIKey":"UAORFCGRZIGNCI-UHFFFAOYSA-N","Average Mass":224.26,"Monoisotopic Mass":224.11609}
{"CAS":"32507-66-7","Substance Name":"Isorhapontigenin","Molecular Formula":"C15H14O4","SMILES":"COC1=C(O)C=CC(\\C=C\\C2=CC(O)=CC(O)=C2)=C1","InChI":"InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+","InChIKey":"ANNNBEZJTNCXHY-NSCUHMNNSA-N","Average Mass":258.273,"Monoisotopic Mass":258.08921}
{"CAS":"482-15-5","Substance Name":"Isothipendyl","IUPAC Name":"N,N-Dimethyl-1-(10H-pyrido[3,2-b][1,4]benzothiazin-10-yl)propan-2-amine","Molecular Formula":"C16H19N3S","SMILES":"CC(CN1C2=C(SC3=C1N=CC=C3)C=CC=C2)N(C)C","InChI":"InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3","InChIKey":"OQJBSDFFQWMKBQ-UHFFFAOYSA-N","Average Mass":285.41,"Monoisotopic Mass":285.12997}
{"CAS":"14367-46-5","Substance Name":"N-Ethyl-p-methoxy-alpha-methylphenethylamine","IUPAC Name":"N-Ethyl-1-(4-methoxyphenyl)propan-2-amine","Molecular Formula":"C12H19NO","SMILES":"CCNC(C)CC1=CC=C(OC)C=C1","InChI":"InChI=1/C12H19NO/c1-4-13-10(2)9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3","InChIKey":"USBWBBAUWVUJLA-UHFFFAOYSA-N","Average Mass":193.29,"Monoisotopic Mass":193.14666}
{"CAS":"13708-80-0","Substance Name":"Americium fluoride (AmF3)","IUPAC Name":"Americium(3+) trifluoride","Molecular Formula":"AmF3","SMILES":"[F-].[F-].[F-].[Am+3]","InChI":"InChI=1S/Am.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"UJCNBWAPKFSXCQ-UHFFFAOYSA-K","Average Mass":299.995,"Monoisotopic Mass":299.995}
{"CAS":"NOCAS_1032900","Substance Name":"2-Bromomescaline","Molecular Formula":"C11H16BrNO3","SMILES":"COC1=CC(CCN)=C(Br)C(OC)=C1OC","InChI":"InChI=1S/C11H16BrNO3/c1-14-8-6-7(4-5-13)9(12)11(16-3)10(8)15-2/h6H,4-5,13H2,1-3H3","InChIKey":"UXQBKANLBLUVMK-UHFFFAOYSA-N","Average Mass":290.157,"Monoisotopic Mass":289.03136}
{"CAS":"55557-40-9","Substance Name":"Naphthomycin A","Molecular Formula":"C40H46ClNO9","SMILES":"C[C@H]1\\C=C/C=C\\C=C(C)\\C(=O)NC2=C(Cl)C(=O)C3=C(C(O)=C(C)C=C3C2=O)C(=O)\\C(C)=C\\[C@H](C)[C@@H](O)[C@H](C)\\C=C\\[C@H](O)C\\C=C(C)/C(=O)C[C@@H]1O","InChI":"InChI=1/C40H46ClNO9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19H2,1-7H3,(H,42,51)/b10-8-,11-9-,16-14+,21-13-,23-12+,25-17+/t20-,22+,24-,27+,29-,35-/s2","InChIKey":"AXEGRHYJHHPVDH-SVZCTDOWNA-N","Average Mass":720.26,"Monoisotopic Mass":719.28611}
{"CAS":"112-41-4","Substance Name":"1-Dodecene","IUPAC Name":"Dodec-1-ene","Molecular Formula":"C12H24","SMILES":"CCCCCCCCCCC=C","InChI":"InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3","InChIKey":"CRSBERNSMYQZNG-UHFFFAOYSA-N","Average Mass":168.324,"Monoisotopic Mass":168.1878}
{"CAS":"725247-18-7","Substance Name":"3-(4-{[2,4-Bis(trifluoromethyl)benzyl]oxy}-3-methoxyphenyl)-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2-propenamide","IUPAC Name":"3-(4-{[2,4-Bis(trifluoromethyl)phenyl]methoxy}-3-methoxyphenyl)-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide","Molecular Formula":"C23H13F9N4O3S","SMILES":"COC1=C(OCC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)C=CC(C=C(C#N)C(=O)NC2=NN=C(S2)C(F)(F)F)=C1","InChI":"InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)","InChIKey":"HQFNFOOGGLSBBT-UHFFFAOYSA-N","Average Mass":596.43,"Monoisotopic Mass":596.05647}
{"CAS":"78376-10-0","Substance Name":"Pulvinone","Molecular Formula":"C17H12O3","SMILES":"OC1=C(C(=O)O\\C1=C/C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H12O3/c18-16-14(11-12-7-3-1-4-8-12)20-17(19)15(16)13-9-5-2-6-10-13/h1-11,18H/b14-11-","InChIKey":"QCNFPAOZIJUOJQ-KAMYIIQDSA-N","Average Mass":264.28,"Monoisotopic Mass":264.07864}
{"CAS":"NOCAS_878749","Substance Name":"2-METHYL-2-NITROSOPROPANE","IUPAC Name":"2-Methyl-2-nitrosopropane","Molecular Formula":"C4H9NO","SMILES":"CC(C)(C)N=O","InChI":"InChI=1S/C4H9NO/c1-4(2,3)5-6/h1-3H3","InChIKey":"LUQZKEZPFQRRRK-UHFFFAOYSA-N","Average Mass":87.122,"Monoisotopic Mass":87.06841}
{"CAS":"54397-83-0","Substance Name":"(5Z,8Z,10E,12S,14Z)-12-Hydroxy-5,8,10,14-icosatetraenoic acid","Molecular Formula":"C20H32O3","SMILES":"CCCCC\\C=C/C[C@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","InChIKey":"ZNHVWPKMFKADKW-LQWMCKPYSA-N","Average Mass":320.473,"Monoisotopic Mass":320.23514}
{"CAS":"1350821-28-1","Substance Name":"2-(1,3-Benzodioxol-5-yl)-N-methyl-1-phenylethanamine","Molecular Formula":"C16H17NO2","SMILES":"CNC(CC1=CC=C2OCOC2=C1)C1=CC=CC=C1","InChI":"InChI=1/C16H17NO2/c1-17-14(13-5-3-2-4-6-13)9-12-7-8-15-16(10-12)19-11-18-15/h2-8,10,14,17H,9,11H2,1H3","InChIKey":"DNOTUUOUOFJQJC-UHFFFAOYNA-N","Average Mass":255.317,"Monoisotopic Mass":255.12593}
{"CAS":"10139-47-6","Substance Name":"Zinc iodide (ZnI2)","IUPAC Name":"Zinc diiodide","Molecular Formula":"I2Zn","SMILES":"I[Zn]I","InChI":"InChI=1S/2HI.Zn/h2*1H;/q;;+2/p-2","InChIKey":"UAYWVJHJZHQCIE-UHFFFAOYSA-L","Average Mass":319.19,"Monoisotopic Mass":317.73808}
{"CAS":"528-29-0","Substance Name":"1,2-Dinitrobenzene","IUPAC Name":"1,2-Dinitrobenzene","Molecular Formula":"C6H4N2O4","SMILES":"[O-][N+](=O)C1=C(C=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H","InChIKey":"IZUKQUVSCNEFMJ-UHFFFAOYSA-N","Average Mass":168.108,"Monoisotopic Mass":168.01711}
{"CAS":"51059-44-0","Substance Name":"Oroxindin","IUPAC Name":"5-Hydroxy-8-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C22H20O11","SMILES":"COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1","InChI":"InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1","InChIKey":"LNOHXHDWGCMVCO-NTKSAMNMSA-N","Average Mass":460.391,"Monoisotopic Mass":460.10056}
{"CAS":"13451-08-6","Substance Name":"Sulfur tetrachloride","IUPAC Name":"Tetrachloro-lambda~4~-sulfane","Molecular Formula":"Cl4S","SMILES":"ClS(Cl)(Cl)Cl","InChI":"InChI=1S/Cl4S/c1-5(2,3)4","InChIKey":"JMPVZWBJWHQJDD-UHFFFAOYSA-N","Average Mass":173.86,"Monoisotopic Mass":171.84748}
{"CAS":"NOCAS_52791","Substance Name":"Aluminum (II) oxide","IUPAC Name":"Aluminium oxide (2/3)","Molecular Formula":"Al2O3","SMILES":"[O--].[O--].[O--].[Al+3].[Al+3]","InChI":"InChI=1S/2Al.3O/q2*+3;3*-2","InChIKey":"PNEYBMLMFCGWSK-UHFFFAOYSA-N","Average Mass":101.96,"Monoisotopic Mass":101.94782}
{"CAS":"58-85-5","Substance Name":"Biotin","IUPAC Name":"5-[(3aR,4S,6aS)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid","Molecular Formula":"C10H16N2O3S","SMILES":"[H][C@@]12CS[C@@H](CCCCC(O)=O)[C@]1([H])NC(=O)N2","InChI":"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m1/s1","InChIKey":"YBJHBAHKTGYVGT-BKPPORCPSA-N","Average Mass":244.31,"Monoisotopic Mass":244.08816}
{"CAS":"298-14-6","Substance Name":"Potassium bicarbonate","IUPAC Name":"Potassium hydrogen carbonate","Molecular Formula":"CHKO3","SMILES":"[K+].OC([O-])=O","InChI":"InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1","InChIKey":"TYJJADVDDVDEDZ-UHFFFAOYSA-M","Average Mass":100.114,"Monoisotopic Mass":99.95628}
{"CAS":"26652-09-5","Substance Name":"Ritodrine","IUPAC Name":"4-[(1R,2S)-1-Hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol","Molecular Formula":"C17H21NO3","SMILES":"C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1","InChI":"InChI=1/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/s2","InChIKey":"IOVGROKTTNBUGK-UPOXFFQJNA-N","Average Mass":287.359,"Monoisotopic Mass":287.15214}
{"CAS":"521-35-7","Substance Name":"Cannabinol","IUPAC Name":"6,6,9-Trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C21H26O2","SMILES":"CCCCCC1=CC2=C(C(O)=C1)C1=CC(C)=CC=C1C(C)(C)O2","InChI":"InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3","InChIKey":"VBGLYOIFKLUMQG-UHFFFAOYSA-N","Average Mass":310.437,"Monoisotopic Mass":310.19328}
{"CAS":"287-53-6","Substance Name":"1,3-Dithietane","IUPAC Name":"1,3-Dithietane","Molecular Formula":"C2H4S2","SMILES":"C1SCS1","InChI":"InChI=1S/C2H4S2/c1-3-2-4-1/h1-2H2","InChIKey":"ITXACGPMGJCSKF-UHFFFAOYSA-N","Average Mass":92.17,"Monoisotopic Mass":91.97544}
{"CAS":"99291-25-5","Substance Name":"Levodropropizine","IUPAC Name":"(2S)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol","Molecular Formula":"C13H20N2O2","SMILES":"OC[C@@H](O)CN1CCN(CC1)C1=CC=CC=C1","InChI":"InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1","InChIKey":"PTVWPYVOOKLBCG-ZDUSSCGKSA-N","Average Mass":236.315,"Monoisotopic Mass":236.15248}
{"CAS":"53472-14-3","Substance Name":"Trichotomine","IUPAC Name":"(2E,5S)-2-[(5S)-5-Carboxy-3-oxo-6,11-dihydro-3H-indolizino[8,7-b]indol-2(5H)-ylidene]-3-oxo-2,5,6,11-tetrahydro-3H-indolizino[8,7-b]indole-5-carboxylic acid","Molecular Formula":"C30H20N4O6","SMILES":"OC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)C2=C\\C(C(=O)N12)=C1\\C=C2N([C@@H](CC3=C2NC2=CC=CC=C32)C(O)=O)C1=O","InChI":"InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/b18-17+/t23-,24-/m0/s1","InChIKey":"LOHPAPKRMNSIDN-GKIAHDCUSA-N","Average Mass":532.512,"Monoisotopic Mass":532.13828}
{"CAS":"80595-73-9","Substance Name":"Acefluranol","IUPAC Name":"(Pentane-2,3-diyl)bis(6-fluorobenzene-4,1,2-triyl) tetraacetate","Molecular Formula":"C25H26F2O8","SMILES":"CCC(C(C)C1=CC(OC(C)=O)=C(OC(C)=O)C(F)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(F)=C1","InChI":"InChI=1/C25H26F2O8/c1-7-19(18-9-21(27)25(35-16(6)31)23(11-18)33-14(4)29)12(2)17-8-20(26)24(34-15(5)30)22(10-17)32-13(3)28/h8-12,19H,7H2,1-6H3","InChIKey":"WSTGQGOLZDAWND-UHFFFAOYSA-N","Average Mass":492.472,"Monoisotopic Mass":492.15957}
{"CAS":"90996-54-6","Substance Name":"Rhizoxin","IUPAC Name":"(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-Hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0~3,5~\n.0~11,13~]henicos-14-ene-6,19-dione","Molecular Formula":"C35H47NO9","SMILES":"[H][C@]12C[C@@]3([H])CC(=O)O[C@]([H])(C3)[C@H](C)\\C=C\\[C@H]3O[C@]3(C)[C@@H](O)C[C@]([H])(OC(=O)[C@@H]1O2)[C@H](C)[C@@H](OC)C(\\C)=C\\C=C\\C(\\C)=C\\C1=COC(C)=N1","InChI":"InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1","InChIKey":"OWPCHSCAPHNHAV-QIPOKPRISA-N","Average Mass":625.759,"Monoisotopic Mass":625.32508}
{"CAS":"89663-86-5","Substance Name":"Lipoxin A4","IUPAC Name":"(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-Trihydroxyhenicosa-7,9,11,13-tetraenoic acid","Molecular Formula":"C21H34O5","SMILES":"CCCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O","InChI":"InChI=1S/C21H34O5/c1-2-3-4-9-13-18(22)14-10-7-5-6-8-11-15-19(23)20(24)16-12-17-21(25)26/h5-8,10-11,14-15,18-20,22-24H,2-4,9,12-13,16-17H2,1H3,(H,25,26)/b7-5-,8-6+,14-10+,15-11+/t18-,19+,20-/m0/s1","InChIKey":"IHFUMABLQJIAJX-QDCMSWGPSA-N","Average Mass":366.498,"Monoisotopic Mass":366.24062}
{"CAS":"98-09-9","Substance Name":"Benzenesulfonyl chloride","IUPAC Name":"Benzenesulfonyl chloride","Molecular Formula":"C6H5ClO2S","SMILES":"ClS(=O)(=O)C1=CC=CC=C1","InChI":"InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H","InChIKey":"CSKNSYBAZOQPLR-UHFFFAOYSA-N","Average Mass":176.61,"Monoisotopic Mass":175.96988}
{"CAS":"NOCAS_1335118","Substance Name":"Wormwood Herb 10:1"}
{"CAS":"72496-59-4","Substance Name":"Queuine","IUPAC Name":"2-Amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one","Molecular Formula":"C12H15N5O3","SMILES":"NC1=NC(=O)C2=C(NC=C2CN[C@H]2C=C[C@H](O)[C@@H]2O)N1","InChI":"InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1","InChIKey":"WYROLENTHWJFLR-ACLDMZEESA-N","Average Mass":277.284,"Monoisotopic Mass":277.11749}
{"CAS":"57717-80-3","Substance Name":"2,6-Bis(tert-butyl)-4-(3-hydroxy-2,2-dimethylpropyl)phenol","IUPAC Name":"2,6-Di-tert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol","Molecular Formula":"C19H32O2","SMILES":"CC(C)(CO)CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8H3","InChIKey":"XLWJPQQFJNGUPA-UHFFFAOYSA-N","Average Mass":292.463,"Monoisotopic Mass":292.24023}
{"CAS":"62792-24-9","Substance Name":"Gold chloride (Au4Cl8)","Molecular Formula":"Au4Cl8","SMILES":"[Cl-][Au++]1([Cl-])[Cl-][Au++][Cl-][Au++]([Cl-])([Cl-])[Cl-][Au++][Cl-]1","InChI":"InChI=1S/4Au.8ClH/h;;;;8*1H/q4*+2;;;;;;;;/p-8","InChIKey":"JSODZDYAPVPSTM-UHFFFAOYSA-F","Average Mass":1071.47,"Monoisotopic Mass":1067.6171}
{"CAS":"7783-06-4","Substance Name":"Hydrogen sulfide","Molecular Formula":"H2S","SMILES":"S","InChI":"InChI=1S/H2S/h1H2","InChIKey":"RWSOTUBLDIXVET-UHFFFAOYSA-N","Average Mass":34.08,"Monoisotopic Mass":33.98772}
{"CAS":"565460-15-3","Substance Name":"URB602","IUPAC Name":"Cyclohexyl [1,1'-biphenyl]-3-ylcarbamate","Molecular Formula":"C19H21NO2","SMILES":"O=C(NC1=CC=CC(=C1)C1=CC=CC=C1)OC1CCCCC1","InChI":"InChI=1S/C19H21NO2/c21-19(22-18-12-5-2-6-13-18)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2,(H,20,21)","InChIKey":"HHVUFQYJOSFTEH-UHFFFAOYSA-N","Average Mass":295.382,"Monoisotopic Mass":295.15723}
{"CAS":"1300-94-3","Substance Name":"Amylmetacresol","IUPAC Name":"5-Methyl-2-pentylphenol","Molecular Formula":"C12H18O","SMILES":"CCCCCC1=CC=C(C)C=C1O","InChI":"InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3","InChIKey":"CKGWFZQGEQJZIL-UHFFFAOYSA-N","Average Mass":178.275,"Monoisotopic Mass":178.13576}
{"CAS":"12168-92-2","Substance Name":"Serpentine-group minerals"}
{"CAS":"12294-10-9","Substance Name":"Scandium sulfide (ScS)","Molecular Formula":"SSc","SMILES":"S=[Sc]","InChI":"InChI=1S/S.Sc","InChIKey":"SWQYMBDZKRJOCX-UHFFFAOYSA-N","Average Mass":77.02,"Monoisotopic Mass":76.92798}
{"CAS":"1800098-36-5","Substance Name":"8-Quinolinyl 1-[(4-fluorophenyl)methyl]-1H-indole-3-carboxylate","IUPAC Name":"Quinolin-8-yl 1-[(4-fluorophenyl)methyl]-1H-indole-3-carboxylate","Molecular Formula":"C25H17FN2O2","SMILES":"FC1=CC=C(CN2C=C(C(=O)OC3=C4N=CC=CC4=CC=C3)C3=CC=CC=C23)C=C1","InChI":"InChI=1S/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2","InChIKey":"ROHVURVXAOMRJY-UHFFFAOYSA-N","Average Mass":396.421,"Monoisotopic Mass":396.12741}
{"CAS":"13424-46-9","Substance Name":"Lead diazide","Molecular Formula":"N6Pb","SMILES":"[Pb++].[N-]=[N+]=[N-].[N-]=[N+]=[N-]","InChI":"InChI=1S/2N3.Pb/c2*1-3-2;/q2*-1;+2","InChIKey":"ISEQAARZRCDNJH-UHFFFAOYSA-N","Average Mass":291.2,"Monoisotopic Mass":291.9951}
{"CAS":"5627-46-3","Substance Name":"Clobenztropine","IUPAC Name":"3-[(4-Chlorophenyl)(phenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane","Molecular Formula":"C21H24ClNO","SMILES":"CN1C2CCC1CC(C2)OC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3","InChIKey":"OCAXFDULERPAJM-UHFFFAOYSA-N","Average Mass":341.88,"Monoisotopic Mass":341.15464}
{"CAS":"133-65-3","Substance Name":"Solasulfone","IUPAC Name":"Tetrasodium 1,1'-{sulfonylbis[(4,1-phenylene)azanediyl]}bis(3-phenylpropane-1,3-disulfonate)","Molecular Formula":"C30H28N2Na4O14S5","SMILES":"[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)C(CC(C1=CC=CC=C1)S([O-])(=O)=O)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(CC(C2=CC=CC=C2)S([O-])(=O)=O)S([O-])(=O)=O)C=C1","InChI":"InChI=1/C30H32N2O14S5.4Na/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22;;;;/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4","InChIKey":"WAGUNVVOQBKLDL-UHFFFAOYSA-J","Average Mass":892.81,"Monoisotopic Mass":891.97349}
{"CAS":"NOCAS_1030304","Substance Name":"Velleral","Molecular Formula":"C15H20O2","SMILES":"[H][C@@]12CC(C)(C)C[C@]1([H])[C@@H](C)C=C(C=O)C(C=O)=C2","InChI":"InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-11,14H,6-7H2,1-3H3/t10-,11+,14+/m0/s1","InChIKey":"GUAUUIHVMRMGCT-MISXGVKJSA-N","Average Mass":232.323,"Monoisotopic Mass":232.14633}
{"CAS":"108-29-2","Substance Name":"4-Pentanolide","IUPAC Name":"5-Methyloxolan-2-one","Molecular Formula":"C5H8O2","SMILES":"CC1CCC(=O)O1","InChI":"InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3","InChIKey":"GAEKPEKOJKCEMS-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"9010-98-4","Substance Name":"1,3-Butadiene, 2-chloro-, homopolymer"}
{"CAS":"5394-83-2","Substance Name":"DL-Camphoric acid","Molecular Formula":"C10H16O4","SMILES":"CC1(C)[C@H](CC[C@@]1(C)C(O)=O)C(O)=O","InChI":"InChI=1/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/s2","InChIKey":"LSPHULWDVZXLIL-LXDPPXFONA-N","Average Mass":200.234,"Monoisotopic Mass":200.10486}
{"CAS":"12014-93-6","Substance Name":"Cerium(III) sulfide","Molecular Formula":"Ce2S3","SMILES":"[S--].[S--].[S--].[Ce+3].[Ce+3]","InChI":"InChI=1S/2Ce.3S/q2*+3;3*-2","InChIKey":"MMXSKTNPRXHINM-UHFFFAOYSA-N","Average Mass":376.41,"Monoisotopic Mass":375.72709}
{"CAS":"133865-89-1","Substance Name":"Safinamide","IUPAC Name":"N~2~-({4-[(3-Fluorophenyl)methoxy]phenyl}methyl)-L-alaninamide","Molecular Formula":"C17H19FN2O2","SMILES":"C[C@H](NCC1=CC=C(OCC2=CC=CC(F)=C2)C=C1)C(N)=O","InChI":"InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1","InChIKey":"NEMGRZFTLSKBAP-LBPRGKRZSA-N","Average Mass":302.349,"Monoisotopic Mass":302.14306}
{"CAS":"1317-38-0","Substance Name":"Cupric oxide","IUPAC Name":"Copper(2+) oxide","Molecular Formula":"CuO","SMILES":"[O--].[Cu++]","InChI":"InChI=1S/Cu.O/q+2;-2","InChIKey":"KKCXRELNMOYFLS-UHFFFAOYSA-N","Average Mass":79.545,"Monoisotopic Mass":78.92451}
{"CAS":"123369-41-5","Substance Name":"6-(5-Hydroxy-2-pyridylmethylamino)-9-beta-ribofuranosylpurine","IUPAC Name":"N-[(5-Hydroxypyridin-2-yl)methyl]adenosine","Molecular Formula":"C16H18N6O5","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2NCC1=NC=C(O)C=C1","InChI":"InChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20)/t10-,12-,13-,16-/m1/s1","InChIKey":"IRZNDKKKFMEHTG-XNIJJKJLSA-N","Average Mass":374.357,"Monoisotopic Mass":374.13387}
{"CAS":"1025097-10-2","Substance Name":"Cadazolid","IUPAC Name":"1-Cyclopropyl-6-fluoro-7-[4-({2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)-4-hydroxypiperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C29H29F2N3O8","SMILES":"OC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OCC2(O)CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C=C1","InChI":"InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1","InChIKey":"XWFCFMXQTBGXQW-GOSISDBHSA-N","Average Mass":585.561,"Monoisotopic Mass":585.19227}
{"CAS":"54991-46-7","Substance Name":"Orthonitrate"}
{"CAS":"302841-86-7","Substance Name":"Ethyl (diphenylacetyl)carbamate","Molecular Formula":"C17H17NO3","SMILES":"CCOC(=O)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H17NO3/c1-2-21-17(20)18-16(19)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,18,19,20)","InChIKey":"ILSZPWZFQHSKLW-UHFFFAOYSA-N","Average Mass":283.327,"Monoisotopic Mass":283.12084}
{"CAS":"7784-25-0","Substance Name":"Ammonium aluminum sulfate","IUPAC Name":"Aluminium ammonium sulfate (1/1/2)","Molecular Formula":"AlH4NO8S2","SMILES":"[NH4+].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Al.H3N.2H2O4S/c;;2*1-5(2,3)4/h;1H3;2*(H2,1,2,3,4)/q+3;;;/p-3","InChIKey":"LCQXXBOSCBRNNT-UHFFFAOYSA-K","Average Mass":237.13,"Monoisotopic Mass":236.91937}
{"CAS":"10102-20-2","Substance Name":"Sodium tellurite","IUPAC Name":"Disodium tellurite","Molecular Formula":"Na2O3Te","SMILES":"[Na+].[Na+].[O-][Te]([O-])=O","InChI":"InChI=1S/2Na.H2O3Te/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2","InChIKey":"VOADVZVYWFSHSM-UHFFFAOYSA-L","Average Mass":221.58,"Monoisotopic Mass":223.87051}
{"CAS":"68693-11-8","Substance Name":"Modafinil","IUPAC Name":"2-(Diphenylmethanesulfinyl)acetamide","Molecular Formula":"C15H15NO2S","SMILES":"NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)","InChIKey":"YFGHCGITMMYXAQ-UHFFFAOYSA-N","Average Mass":273.35,"Monoisotopic Mass":273.08235}
{"CAS":"58878-18-5","Substance Name":"Fucophlorethol A","IUPAC Name":"4'-(2,4,6-Trihydroxyphenoxy)[1,1'-biphenyl]-2,2',4,6,6'-pentol","Molecular Formula":"C18H14O9","SMILES":"OC1=CC(O)=C(OC2=CC(O)=C(C(O)=C2)C2=C(O)C=C(O)C=C2O)C(O)=C1","InChI":"InChI=1S/C18H14O9/c19-7-1-10(21)16(11(22)2-7)17-12(23)5-9(6-13(17)24)27-18-14(25)3-8(20)4-15(18)26/h1-6,19-26H","InChIKey":"LXRUQARQPSVVEX-UHFFFAOYSA-N","Average Mass":374.301,"Monoisotopic Mass":374.06378}
{"CAS":"118-90-1","Substance Name":"2-Methylbenzoic acid","IUPAC Name":"2-Methylbenzoic acid","Molecular Formula":"C8H8O2","SMILES":"CC1=C(C=CC=C1)C(O)=O","InChI":"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","InChIKey":"ZWLPBLYKEWSWPD-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"32421-46-8","Substance Name":"Bunaftine","IUPAC Name":"N-Butyl-N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide","Molecular Formula":"C21H30N2O","SMILES":"CCCCN(CCN(CC)CC)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3","InChIKey":"WWGZXRYELYWJBD-UHFFFAOYSA-N","Average Mass":326.484,"Monoisotopic Mass":326.23581}
{"CAS":"4630-07-3","Substance Name":"Valencene","IUPAC Name":"(3R,4aS,5R)-4a,5-Dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene","Molecular Formula":"C15H24","SMILES":"C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C","InChI":"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1","InChIKey":"QEBNYNLSCGVZOH-NFAWXSAZSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"223445-75-8","Substance Name":"Atagabalin","IUPAC Name":"[(3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl]acetic acid","Molecular Formula":"C10H19NO2","SMILES":"[H][C@]1(C)CC(CN)(CC(O)=O)C[C@]1([H])C","InChI":"InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1","InChIKey":"IUVMAUQEZFTTFB-YUMQZZPRSA-N","Average Mass":185.267,"Monoisotopic Mass":185.14158}
{"CAS":"123-61-5","Substance Name":"1,3-Diisocyanatobenzene","IUPAC Name":"1,3-Diisocyanatobenzene","Molecular Formula":"C8H4N2O2","SMILES":"O=C=NC1=CC(=CC=C1)N=C=O","InChI":"InChI=1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H","InChIKey":"VGHSXKTVMPXHNG-UHFFFAOYSA-N","Average Mass":160.132,"Monoisotopic Mass":160.02728}
{"CAS":"543-75-9","Substance Name":"1,4-Dioxene","IUPAC Name":"2,3-Dihydro-1,4-dioxine","Molecular Formula":"C4H6O2","SMILES":"C1COC=CO1","InChI":"InChI=1S/C4H6O2/c1-2-6-4-3-5-1/h1-2H,3-4H2","InChIKey":"HIZVCIIORGCREW-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"12142-40-4","Substance Name":"Potassium telluride (K2Te)","IUPAC Name":"Potassium telluridopotassium","Molecular Formula":"K2Te","SMILES":"[K][Te][K]","InChI":"InChI=1S/2K.Te","InChIKey":"JNKJTXHDWHQVDL-UHFFFAOYSA-N","Average Mass":205.8,"Monoisotopic Mass":207.83364}
{"CAS":"109-70-6","Substance Name":"1-Bromo-3-chloropropane","IUPAC Name":"1-Bromo-3-chloropropane","Molecular Formula":"C3H6BrCl","SMILES":"ClCCCBr","InChI":"InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2","InChIKey":"MFESCIUQSIBMSM-UHFFFAOYSA-N","Average Mass":157.44,"Monoisotopic Mass":155.93414}
{"CAS":"14859-67-7","Substance Name":"Radon 222","IUPAC Name":"(~222~Rn)Radon","Molecular Formula":"[222Rn]","SMILES":"[222Rn]","InChI":"InChI=1S/Rn/i1+0","InChIKey":"SYUHGPGVQRZVTB-IGMARMGPSA-N","Average Mass":222.01757,"Monoisotopic Mass":222.01757}
{"CAS":"590-55-6","Substance Name":"Carbamoyl phosphate","Molecular Formula":"CH4NO5P","SMILES":"NC(=O)OP(O)(O)=O","InChI":"InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)","InChIKey":"FFQKYPRQEYGKAF-UHFFFAOYSA-N","Average Mass":141.019,"Monoisotopic Mass":140.98271}
{"CAS":"75-08-1","Substance Name":"Ethanethiol","IUPAC Name":"Ethanethiol","Molecular Formula":"C2H6S","SMILES":"CCS","InChI":"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3","InChIKey":"DNJIEGIFACGWOD-UHFFFAOYSA-N","Average Mass":62.13,"Monoisotopic Mass":62.01902}
{"CAS":"5936-11-8","Substance Name":"Potassium iron(III) oxalate","Molecular Formula":"C6FeK3O12","SMILES":"[K+].[K+].[K+].[Fe+3].[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O","InChI":"InChI=1S/3C2H2O4.Fe.3K/c3*3-1(4)2(5)6;;;;/h3*(H,3,4)(H,5,6);;;;/q;;;+3;3*+1/p-6","InChIKey":"ITFSQXFZLRAJIP-UHFFFAOYSA-H","Average Mass":437.194,"Monoisotopic Mass":436.76503}
{"CAS":"593-53-3","Substance Name":"Fluoromethane","IUPAC Name":"Fluoromethane","Molecular Formula":"CH3F","SMILES":"CF","InChI":"InChI=1S/CH3F/c1-2/h1H3","InChIKey":"NBVXSUQYWXRMNV-UHFFFAOYSA-N","Average Mass":34.033,"Monoisotopic Mass":34.02188}
{"CAS":"22259-30-9","Substance Name":"Formetanate","IUPAC Name":"3-{[(Dimethylamino)methylidene]amino}phenyl methylcarbamate","Molecular Formula":"C11H15N3O2","SMILES":"CNC(=O)OC1=CC=CC(=C1)N=CN(C)C","InChI":"InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)","InChIKey":"RMFNNCGOSPBBAD-UHFFFAOYSA-N","Average Mass":221.26,"Monoisotopic Mass":221.11643}
{"CAS":"245125-35-3","Substance Name":"SD Alcohol 40B"}
{"CAS":"9000-05-9","Substance Name":"Gum benzoin"}
{"CAS":"76716-60-4","Substance Name":"Fluprazine","IUPAC Name":"N-(2-{4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl}ethyl)urea","Molecular Formula":"C14H19F3N4O","SMILES":"NC(=O)NCCN1CCN(CC1)C1=CC=CC(=C1)C(F)(F)F","InChI":"InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)","InChIKey":"CHQKHXJPWDSTPY-UHFFFAOYSA-N","Average Mass":316.328,"Monoisotopic Mass":316.1511}
{"CAS":"12186-97-9","Substance Name":"Antimony, compd. with yttrium (1:1)","IUPAC Name":"Antimony--yttrium (1/1)","Molecular Formula":"H3SbY","SMILES":"[Y].[SbH3]","InChI":"InChI=1S/Sb.Y.3H","InChIKey":"JKDUXBYLPGOCJX-UHFFFAOYSA-N","Average Mass":213.69,"Monoisotopic Mass":212.83313}
{"CAS":"455-38-9","Substance Name":"Benzoic acid, 3-fluoro-","IUPAC Name":"3-Fluorobenzoic acid","Molecular Formula":"C7H5FO2","SMILES":"OC(=O)C1=CC(F)=CC=C1","InChI":"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","InChIKey":"MXNBDFWNYRNIBH-UHFFFAOYSA-N","Average Mass":140.113,"Monoisotopic Mass":140.02736}
{"CAS":"9002-62-4","Substance Name":"Prolactin"}
{"CAS":"355-25-9","Substance Name":"Perfluorobutane","IUPAC Name":"Decafluorobutane","Molecular Formula":"C4F10","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14","InChIKey":"KAVGMUDTWQVPDF-UHFFFAOYSA-N","Average Mass":238.028,"Monoisotopic Mass":237.98403}
{"CAS":"13311-84-7","Substance Name":"Flutamide","IUPAC Name":"2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide","Molecular Formula":"C11H11F3N2O3","SMILES":"CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F","InChI":"InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)","InChIKey":"MKXKFYHWDHIYRV-UHFFFAOYSA-N","Average Mass":276.215,"Monoisotopic Mass":276.07218}
{"CAS":"60607-34-3","Substance Name":"Oxatomide","IUPAC Name":"1-{3-[4-(Diphenylmethyl)piperazin-1-yl]propyl}-1,3-dihydro-2H-benzimidazol-2-one","Molecular Formula":"C27H30N4O","SMILES":"O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)","InChIKey":"BAINIUMDFURPJM-UHFFFAOYSA-N","Average Mass":426.564,"Monoisotopic Mass":426.24196}
{"CAS":"4075-07-4","Substance Name":"Androsta-4,16-dien-3-one","IUPAC Name":"Androsta-4,16-dien-3-one","Molecular Formula":"C19H26O","SMILES":"[H][C@@]12CC=C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1","InChIKey":"HNDHDMOSWUAEAW-VMXHOPILSA-N","Average Mass":270.416,"Monoisotopic Mass":270.19837}
{"CAS":"80751-85-5","Substance Name":"SKF 83959","IUPAC Name":"6-Chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol","Molecular Formula":"C18H20ClNO2","SMILES":"CN1CCC2=C(C=C(O)C(O)=C2Cl)C(C1)C1=CC(C)=CC=C1","InChI":"InChI=1/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3","InChIKey":"JXMYTVOBSFOHAF-UHFFFAOYSA-N","Average Mass":317.81,"Monoisotopic Mass":317.11826}
{"CAS":"76-66-4","Substance Name":"Rhynchophylline","IUPAC Name":"Methyl (16E)-2-hydroxy-17-methoxy-7beta,20alpha-1,2-didehydrocorynox-16-en-16-carboxylate","Molecular Formula":"C22H28N2O4","SMILES":"CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1\\C(=C/OC)C(=O)OC)C(O)=NC1=CC=CC=C31","InChI":"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1","InChIKey":"DAXYUDFNWXHGBE-KAXDATADSA-N","Average Mass":384.476,"Monoisotopic Mass":384.20491}
{"CAS":"95588-88-8","Substance Name":"1,3-Benzenediol, 2-[3-methyl-6-(1-methylethenyl)-3-cyclohexen-1-yl]-5-pentyl-, (1R-trans)-","Molecular Formula":"C21H30O2","SMILES":"[H][C@]1(CC=C(C)C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1O)C(C)=C","InChI":"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9,12-13,17-18,22-23H,2,5-8,10-11H2,1,3-4H3/t17-,18+/m0/s1","InChIKey":"ZTGXAWYVTLUPDT-ZWKOTPCHSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"79548-73-5","Substance Name":"Pirlimycin","IUPAC Name":"Methyl 7-chloro-6,7,8-trideoxy-6-{[(2S,4R)-4-ethylpiperidine-2-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside","Molecular Formula":"C17H31ClN2O5S","SMILES":"[H][C@@](NC(=O)[C@@H]1C[C@H](CC)CCN1)([C@H](C)Cl)[C@@]1([H])O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1","InChIKey":"HBJOXQRURQPDEX-MHXMMLMNSA-N","Average Mass":410.95,"Monoisotopic Mass":410.16422}
{"CAS":"13780-48-8","Substance Name":"Europium bromide (EuBr2)","IUPAC Name":"Europium(2+) dibromide","Molecular Formula":"Br2Eu","SMILES":"Br[Eu]Br","InChI":"InChI=1S/2BrH.Eu/h2*1H;/q;;+2/p-2","InChIKey":"PJVPGMOCWCUQHP-UHFFFAOYSA-L","Average Mass":311.772,"Monoisotopic Mass":310.75792}
{"CAS":"6673-35-4","Substance Name":"Practolol","IUPAC Name":"N-(4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide","Molecular Formula":"C14H22N2O3","SMILES":"CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1","InChI":"InChI=1/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)","InChIKey":"DURULFYMVIFBIR-UHFFFAOYSA-N","Average Mass":266.341,"Monoisotopic Mass":266.16304}
{"CAS":"20281-00-9","Substance Name":"Dicesium oxide","IUPAC Name":"Caesium oxidocaesium","Molecular Formula":"Cs2O","SMILES":"[Cs]O[Cs]","InChI":"InChI=1S/2Cs.O","InChIKey":"DGEOOKOMXSQODE-UHFFFAOYSA-N","Average Mass":281.81,"Monoisotopic Mass":281.80582}
{"CAS":"16984-59-1","Substance Name":"Bis(formato-O)dioxouranium","Molecular Formula":"C2H2O6U","SMILES":"O=CO[U](=O)(=O)OC=O","InChI":"InChI=1S/2CH2O2.2O.U/c2*2-1-3;;;/h2*1H,(H,2,3);;;/q;;;;+2/p-2","InChIKey":"LSZXTXAGCQSDCH-UHFFFAOYSA-L","Average Mass":360.061,"Monoisotopic Mass":360.03593}
{"CAS":"992-04-1","Substance Name":"3',4',5',6'-Tetraphenyl-o-terphenyl","IUPAC Name":"2~3~,2~4~,2~5~,2~6~-Tetraphenyl-1~1~,2~1~:2~2~,3~1~-terphenyl","Molecular Formula":"C42H30","SMILES":"C1=CC=C(C=C1)C1=C(C2=CC=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=CC=C2)C(C2=CC=CC=C2)=C1C1=CC=CC=C1","InChI":"InChI=1S/C42H30/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)40(34-25-13-4-14-26-34)42(36-29-17-6-18-30-36)41(35-27-15-5-16-28-35)39(37)33-23-11-3-12-24-33/h1-30H","InChIKey":"QBHWPVJPWQGYDS-UHFFFAOYSA-N","Average Mass":534.702,"Monoisotopic Mass":534.23475}
{"CAS":"14024-11-4","Substance Name":"Aluminum lithium chloride (LiAlCl4)","IUPAC Name":"Aluminium lithium chloride (1/1/4)","Molecular Formula":"AlCl4Li","SMILES":"[Li+].[Al+3].[Cl-].[Cl-].[Cl-].[Cl-]","InChI":"InChI=1S/Al.4ClH.Li/h;4*1H;/q+3;;;;;+1/p-4","InChIKey":"AQLRWYUVWAYZFO-UHFFFAOYSA-J","Average Mass":175.72,"Monoisotopic Mass":173.87295}
{"CAS":"13991-08-7","Substance Name":"1,2-Bis(diphenylphosphino)benzene","IUPAC Name":"(1,2-Phenylene)bis(diphenylphosphane)","Molecular Formula":"C30H24P2","SMILES":"C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C30H24P2/c1-5-15-25(16-6-1)31(26-17-7-2-8-18-26)29-23-13-14-24-30(29)32(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-24H","InChIKey":"NFRYVRNCDXULEX-UHFFFAOYSA-N","Average Mass":446.47,"Monoisotopic Mass":446.13533}
{"CAS":"298-96-4","Substance Name":"2,3,5-Triphenyl-2H-tetrazolium chloride","IUPAC Name":"2,3,5-Triphenyl-2H-tetrazol-3-ium chloride","Molecular Formula":"C19H15ClN4","SMILES":"[Cl-].C1=CC=C(C=C1)N1N=C(N=[N+]1C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H15N4.ClH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1","InChIKey":"PKDBCJSWQUOKDO-UHFFFAOYSA-M","Average Mass":334.81,"Monoisotopic Mass":334.09852}
{"CAS":"541-91-3","Substance Name":"3-Methylcyclopentadecan-1-one","IUPAC Name":"3-Methylcyclopentadecan-1-one","Molecular Formula":"C16H30O","SMILES":"CC1CCCCCCCCCCCCC(=O)C1","InChI":"InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3","InChIKey":"ALHUZKCOMYUFRB-UHFFFAOYSA-N","Average Mass":238.415,"Monoisotopic Mass":238.22967}
{"CAS":"505-14-6","Substance Name":"Sulfur cyanide (S2(CN)2)","Molecular Formula":"C2N2S2","SMILES":"N#CSSC#N","InChI":"InChI=1S/C2N2S2/c3-1-5-6-2-4","InChIKey":"DTMHTVJOHYTUHE-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":115.95029}
{"CAS":"850352-62-4","Substance Name":"2-(Pyrrolidin-1-yl)-1-(4-fluorophenyl)pentan-1-one","Molecular Formula":"C15H20FNO","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC=C(F)C=C1","InChI":"InChI=1/C15H20FNO/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11H2,1H3","InChIKey":"BQLSUBYYRRZHRK-UHFFFAOYNA-N","Average Mass":249.329,"Monoisotopic Mass":249.15289}
{"CAS":"195143-52-3","Substance Name":"Argpyrimidine","IUPAC Name":"N~5~-(5-Hydroxy-4,6-dimethylpyrimidin-2-yl)-L-ornithine","Molecular Formula":"C11H18N4O3","SMILES":"CC1=NC(NCCC[C@H](N)C(O)=O)=NC(C)=C1O","InChI":"InChI=1S/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15)/t8-/m0/s1","InChIKey":"DCPBQSFZQHFSMR-QMMMGPOBSA-N","Average Mass":254.29,"Monoisotopic Mass":254.13789}
{"CAS":"40054-69-1","Substance Name":"Etizolam","IUPAC Name":"4-(2-Chlorophenyl)-2-ethyl-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine","Molecular Formula":"C17H15ClN4S","SMILES":"CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl","InChI":"InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3","InChIKey":"VMZUTJCNQWMAGF-UHFFFAOYSA-N","Average Mass":342.85,"Monoisotopic Mass":342.0706}
{"CAS":"13701-67-2","Substance Name":"Diboron tetrachloride","IUPAC Name":"Tetrachlorodiborane","Molecular Formula":"B2Cl4","SMILES":"ClB(Cl)B(Cl)Cl","InChI":"InChI=1S/B2Cl4/c3-1(4)2(5)6","InChIKey":"LCWVIHDXYOFGEG-UHFFFAOYSA-N","Average Mass":163.42,"Monoisotopic Mass":161.89402}
{"CAS":"3385-78-2","Substance Name":"Trimethylindium","IUPAC Name":"Trimethylindigane","Molecular Formula":"C3H9In","SMILES":"C[In](C)C","InChI":"InChI=1S/3CH3.In/h3*1H3;","InChIKey":"IBEFSUTVZWZJEL-UHFFFAOYSA-N","Average Mass":159.923,"Monoisotopic Mass":159.9743}
{"CAS":"7440-15-5","Substance Name":"Rhenium","IUPAC Name":"Rhenium","Molecular Formula":"Re","SMILES":"[Re]","InChI":"InChI=1S/Re","InChIKey":"WUAPFZMCVAUBPE-UHFFFAOYSA-N","Average Mass":186.207,"Monoisotopic Mass":186.95575}
{"CAS":"1093-58-9","Substance Name":"Clostebol","IUPAC Name":"4-Chloro-17beta-hydroxyandrost-4-en-3-one","Molecular Formula":"C19H27ClO2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1","InChIKey":"KCZCIYZKSLLNNH-FBPKJDBXSA-N","Average Mass":322.87,"Monoisotopic Mass":322.16996}
{"CAS":"603-36-1","Substance Name":"Triphenylstibine","IUPAC Name":"Triphenylstibane","Molecular Formula":"C18H15Sb","SMILES":"C1=CC=C(C=C1)[Sb](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/3C6H5.Sb/c3*1-2-4-6-5-3-1;/h3*1-5H;","InChIKey":"HVYVMSPIJIWUNA-UHFFFAOYSA-N","Average Mass":353.078,"Monoisotopic Mass":352.02119}
{"CAS":"23047-25-8","Substance Name":"Lofepramine","IUPAC Name":"1-(4-Chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethan-1-one","Molecular Formula":"C26H27ClN2O","SMILES":"CN(CCCN1C2=CC=CC=C2CCC2=C1C=CC=C2)CC(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3","InChIKey":"SAPNXPWPAUFAJU-UHFFFAOYSA-N","Average Mass":418.97,"Monoisotopic Mass":418.18119}
{"CAS":"38232-07-4","Substance Name":"heptatriacontanoic acid","IUPAC Name":"Heptatriacontanoic acid","Molecular Formula":"C37H74O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C37H74O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(38)39/h2-36H2,1H3,(H,38,39)","InChIKey":"DEQQJCLFURALOA-UHFFFAOYSA-N","Average Mass":550.997,"Monoisotopic Mass":550.56888}
{"CAS":"303-81-1","Substance Name":"Novobiocin","IUPAC Name":"(3R,4S,5R,6R)-5-Hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-1-benzopyran-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate (non-preferred name)","Molecular Formula":"C31H36N2O11","SMILES":"CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC=C(O)C(CC=C(C)C)=C4)C(=O)OC3=C2C)OC1(C)C","InChI":"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1","InChIKey":"YJQPYGGHQPGBLI-KGSXXDOSSA-N","Average Mass":612.632,"Monoisotopic Mass":612.23191}
{"CAS":"164228-46-0","Substance Name":"(6S,6aR,9R,10aR)-3-(1,1-Dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-hydroxy-9-(hydroxymethyl)-6-methyl-6H-dibenzo(b,d)pyran-6-propanol","Molecular Formula":"C27H44O4","SMILES":"[H][C@@]12C[C@H](CO)CC[C@@]1([H])[C@](C)(CCCO)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC","InChI":"InChI=1S/C27H44O4/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h16-17,19,21-22,28-30H,5-15,18H2,1-4H3/t19-,21-,22-,27+/m1/s1","InChIKey":"PHILDZBONNKMNU-UOTIDGTBSA-N","Average Mass":432.645,"Monoisotopic Mass":432.32396}
{"CAS":"578-76-7","Substance Name":"7-Methylguanine","IUPAC Name":"2-Amino-7-methyl-1,7-dihydro-6H-purin-6-one","Molecular Formula":"C6H7N5O","SMILES":"CN1C=NC2=C1C(=O)NC(N)=N2","InChI":"InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)","InChIKey":"FZWGECJQACGGTI-UHFFFAOYSA-N","Average Mass":165.156,"Monoisotopic Mass":165.06506}
{"CAS":"314054-36-9","Substance Name":"HIOC","Molecular Formula":"C16H19N3O3","SMILES":"OC1=CC=C2NC=C(CCNC(=O)C3CCCNC3=O)C2=C1","InChI":"InChI=1/C16H19N3O3/c20-11-3-4-14-13(8-11)10(9-19-14)5-7-18-16(22)12-2-1-6-17-15(12)21/h3-4,8-9,12,19-20H,1-2,5-7H2,(H,17,21)(H,18,22)","InChIKey":"ZIMKJLALTRLXJO-UHFFFAOYNA-N","Average Mass":301.346,"Monoisotopic Mass":301.14264}
{"CAS":"142459-58-3","Substance Name":"Flufenacet","IUPAC Name":"N-(4-Fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide","Molecular Formula":"C14H13F4N3O2S","SMILES":"CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1","InChI":"InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3","InChIKey":"IANUJLZYFUDJIH-UHFFFAOYSA-N","Average Mass":363.33,"Monoisotopic Mass":363.06646}
{"CAS":"17397-87-4","Substance Name":"5-Hydroxy-5-(prop-1-en-2-yl)furan-2(5H)-one","IUPAC Name":"5-Hydroxy-5-(prop-1-en-2-yl)furan-2(5H)-one","Molecular Formula":"C7H8O3","SMILES":"CC(=C)C1(O)OC(=O)C=C1","InChI":"InChI=1S/C7H8O3/c1-5(2)7(9)4-3-6(8)10-7/h3-4,9H,1H2,2H3","InChIKey":"LAINVTIQNBIOEN-UHFFFAOYSA-N","Average Mass":140.138,"Monoisotopic Mass":140.04734}
{"CAS":"14510-67-9","Substance Name":"hasubanan","IUPAC Name":"Hasubanan","Molecular Formula":"C16H21N","SMILES":"C1C[C@@]23CCCC[C@@]2(CCC2=CC=CC=C32)N1","InChI":"InChI=1S/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/t15-,16+/m1/s1","InChIKey":"RKWPQIQYRNOTMT-CVEARBPZSA-N","Average Mass":227.351,"Monoisotopic Mass":227.1674}
{"CAS":"23402-09-7","Substance Name":"Brevianamide A","IUPAC Name":"(2'R,5aR,8aS,9aR)-8,8-Dimethyl-2,3,8a,9-tetrahydro-1H,5H,6H,8H-spiro[5a,9a-(epiminomethano)cyclopenta[f]indolizine-7,2'-indole]-3',5,10(1'H)-trione","Molecular Formula":"C21H23N3O3","SMILES":"CC1(C)[C@@H]2C[C@@]34CCCN3C(=O)[C@]2(C[C@@]11NC2=CC=CC=C2C1=O)NC4=O","InChI":"InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/t14-,19+,20+,21-/m0/s1","InChIKey":"MWOFPQAPILIIPR-DJJZHVJBSA-N","Average Mass":365.433,"Monoisotopic Mass":365.17394}
{"CAS":"13106-47-3","Substance Name":"Carbonic acid, beryllium salt (1:1)","IUPAC Name":"Beryllium carbonate","Molecular Formula":"CBeO3","SMILES":"[Be++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Be/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"ZBUQRSWEONVBES-UHFFFAOYSA-L","Average Mass":69.02,"Monoisotopic Mass":68.99693}
{"CAS":"65967-52-4","Substance Name":"3,9-Diethylidene-2,4,8,10-tetraoxaspiro[5.5]undecane","IUPAC Name":"3,9-Diethylidene-2,4,8,10-tetraoxaspiro[5.5]undecane","Molecular Formula":"C11H16O4","SMILES":"CC=C1OCC2(CO1)COC(OC2)=CC","InChI":"InChI=1S/C11H16O4/c1-3-9-12-5-11(6-13-9)7-14-10(4-2)15-8-11/h3-4H,5-8H2,1-2H3/b9-3-,10-4-","InChIKey":"ZNCFMBOWBMPEAC-UIYSNZQUSA-N","Average Mass":212.245,"Monoisotopic Mass":212.10486}
{"CAS":"13352-77-7","Substance Name":"2,4,6,8,10,12,14-Heptaoxapentadecane","IUPAC Name":"2,4,6,8,10,12,14-Heptaoxapentadecane","Molecular Formula":"C8H18O7","SMILES":"COCOCOCOCOCOCOC","InChI":"InChI=1S/C8H18O7/c1-9-3-11-5-13-7-15-8-14-6-12-4-10-2/h3-8H2,1-2H3","InChIKey":"AYQXFHNQVFEIRM-UHFFFAOYSA-N","Average Mass":226.225,"Monoisotopic Mass":226.10525}
{"CAS":"23383-11-1","Substance Name":"Ferrous citrate"}
{"CAS":"548-59-4","Substance Name":"Polyporic acid","IUPAC Name":"2~3~,2~6~-Dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione","Molecular Formula":"C18H12O4","SMILES":"OC1=C(C2=CC=CC=C2)C(=O)C(O)=C(C2=CC=CC=C2)C1=O","InChI":"InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H","InChIKey":"HZKFHDXTSAYOSN-UHFFFAOYSA-N","Average Mass":292.29,"Monoisotopic Mass":292.07356}
{"CAS":"573-58-0","Substance Name":"C.I. Direct Red 28","IUPAC Name":"Disodium 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(diazene-2,1-diyl)]bis(4-aminonaphthalene-1-sulfonate)","Molecular Formula":"C32H22N6Na2O6S2","SMILES":"[Na+].[Na+].NC1=C2C=CC=CC2=C(C=C1N=NC1=CC=C(C=C1)C1=CC=C(C=C1)N=NC1=C(N)C2=CC=CC=C2C(=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2","InChIKey":"IQFVPQOLBLOTPF-UHFFFAOYSA-L","Average Mass":696.66,"Monoisotopic Mass":696.08376}
{"CAS":"694-59-7","Substance Name":"Pyridine, 1-oxide","IUPAC Name":"1-Oxo-1lambda~5~-pyridine","Molecular Formula":"C5H5NO","SMILES":"[O-][N+]1=CC=CC=C1","InChI":"InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H","InChIKey":"ILVXOBCQQYKLDS-UHFFFAOYSA-N","Average Mass":95.101,"Monoisotopic Mass":95.03711}
{"CAS":"13478-17-6","Substance Name":"Molybdenum chloride (MoCl2)","IUPAC Name":"Molybdenum(2+) dichloride","Molecular Formula":"Cl2Mo","SMILES":"Cl[Mo]Cl","InChI":"InChI=1S/2ClH.Mo/h2*1H;/q;;+2/p-2","InChIKey":"BQBYSLAFGRVJME-UHFFFAOYSA-L","Average Mass":166.85,"Monoisotopic Mass":167.84311}
{"CAS":"1328-53-6","Substance Name":"C.I. Phthalocyanine green","IUPAC Name":"[1,2,3,4,8,9,10,11,15,16,17,18,22,23,25-Pentadecachloro-29,31-dihydro-5H,26H-phthalocyaninato(2-)-kappa~2~N~29~,N~31~]copper","Molecular Formula":"C32H3Cl15CuN8","SMILES":"ClC1=C2C3N=C(\\N=C4/N5[Cu]N6C(\\N=C7/N=C(/N=C5/C5=C(Cl)C(Cl)=C(Cl)C(Cl)=C45)C4=C(Cl)C(Cl)=C(Cl)C(Cl)=C74)C4=C(Cl)C(Cl)=C(Cl)C(Cl)=C4\\C6=N\\3)C2=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C32H3Cl15N8.Cu/c33-2-1-3(34)12(35)5-4(2)25-48-26(5)50-28-8-9(16(39)22(45)21(44)15(8)38)30(52-28)54-32-11-10(17(40)23(46)24(47)18(11)41)31(55-32)53-29-7-6(27(49-25)51-29)13(36)19(42)20(43)14(7)37;/h1,25,29H;/q-2;+2","InChIKey":"BWWFBQOKGNVMQO-UHFFFAOYSA-N","Average Mass":1094.73,"Monoisotopic Mass":1086.51046}
{"CAS":"NOCAS_894732","Substance Name":"Tetramethyl acetyloctahydronaphthalenes"}
{"CAS":"333754-36-2","Substance Name":"Tesetaxel","IUPAC Name":"(2aS,2bR,3S,4S,6S,8aR,10S,11aS,11bR,13aR)-2a-(Acetyloxy)-6-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-3-(3-fluoropyridin-2-yl)-2-hydroxypropanoyl]oxy}-10-[(dimethylamino)methyl]-4-hydroxy-7,11b,14,14-te\ntramethyl-2a,2b,3,4,5,6,8a,11a,11b,12,13,13a-dodecahydro-2H,10H-4,8-methano[1,3]dioxolo[3,4]cyclodeca[1,2-d][1]benzoxet-3-yl benzoate","Molecular Formula":"C46H60FN3O13","SMILES":"[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=NC=CC=C4F)C(C)=C([C@H]4O[C@@H](CN(C)C)O[C@H]4[C@]1(C)CC[C@H]1OC[C@@]21OC(C)=O)C3(C)C","InChI":"InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1","InChIKey":"MODVSQKJJIBWPZ-VLLPJHQWSA-N","Average Mass":881.992,"Monoisotopic Mass":881.41102}
{"CAS":"29973-13-5","Substance Name":"Ethiofencarb","IUPAC Name":"2-[(Ethylsulfanyl)methyl]phenyl methylcarbamate","Molecular Formula":"C11H15NO2S","SMILES":"CCSCC1=C(OC(=O)NC)C=CC=C1","InChI":"InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)","InChIKey":"HEZNVIYQEUHLNI-UHFFFAOYSA-N","Average Mass":225.31,"Monoisotopic Mass":225.08235}
{"CAS":"1123837-84-2","Substance Name":"Sitravatinib","Molecular Formula":"C33H29F2N5O4S","SMILES":"COCCNCC1=CC=C(N=C1)C1=CC2=NC=CC(OC3=CC=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3F)=C2S1","InChI":"InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)","InChIKey":"WLAVZAAODLTUSW-UHFFFAOYSA-N","Average Mass":629.68,"Monoisotopic Mass":629.19083}
{"CAS":"32133-82-7","Substance Name":"Bis[bis(trifluoromethyl)phenylmethoxy]diphenylsulfurane","IUPAC Name":"1,1'-{(Diphenyl-lambda~4~-sulfanediyl)bis[oxy(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)]}dibenzene","Molecular Formula":"C30H20F12O2S","SMILES":"FC(F)(F)C(OS(OC(C1=CC=CC=C1)(C(F)(F)F)C(F)(F)F)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C(F)(F)F","InChI":"InChI=1S/C30H20F12O2S/c31-27(32,33)25(28(34,35)36,21-13-5-1-6-14-21)43-45(23-17-9-3-10-18-23,24-19-11-4-12-20-24)44-26(29(37,38)39,30(40,41)42)22-15-7-2-8-16-22/h1-20H","InChIKey":"RMIBJVUYNZSLSD-UHFFFAOYSA-N","Average Mass":672.53,"Monoisotopic Mass":672.09924}
{"CAS":"149-44-0","Substance Name":"Sodium hydroxymethanesulfinate","IUPAC Name":"Sodium hydroxymethanesulfinate","Molecular Formula":"CH3NaO3S","SMILES":"[Na+].OCS([O-])=O","InChI":"InChI=1S/CH4O3S.Na/c2-1-5(3)4;/h2H,1H2,(H,3,4);/q;+1/p-1","InChIKey":"XWGJFPHUCFXLBL-UHFFFAOYSA-M","Average Mass":118.08,"Monoisotopic Mass":117.97006}
{"CAS":"7784-05-6","Substance Name":"Silver selenite","IUPAC Name":"Disilver(1+) selenite","Molecular Formula":"Ag2O3Se","SMILES":"[Ag+].[Ag+].[O-][Se]([O-])=O","InChI":"InChI=1S/2Ag.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2","InChIKey":"WQIJNCUKAOHNPM-UHFFFAOYSA-L","Average Mass":342.704,"Monoisotopic Mass":341.71145}
{"CAS":"6253-19-6","Substance Name":"7-Methoxy-9H-pyrido[3,4-b]indole","IUPAC Name":"7-Methoxy-9H-pyrido[3,4-b]indole","Molecular Formula":"C12H10N2O","SMILES":"COC1=CC2=C(C=C1)C1=C(N2)C=NC=C1","InChI":"InChI=1S/C12H10N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-7,14H,1H3","InChIKey":"LMDPJJFWLNRVEH-UHFFFAOYSA-N","Average Mass":198.225,"Monoisotopic Mass":198.07931}
{"CAS":"1310-32-3","Substance Name":"Iron(II) selenide","IUPAC Name":"(Selenido)iron","Molecular Formula":"FeSe","SMILES":"[Fe]=[Se]","InChI":"InChI=1S/Fe.Se","InChIKey":"WALCGGIJOOWJIN-UHFFFAOYSA-N","Average Mass":134.816,"Monoisotopic Mass":135.85146}
{"CAS":"114-25-0","Substance Name":"Biliverdin","IUPAC Name":"3-{2-[(Z)-{3-(2-Carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-2-ylidene}methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-yli\ndene)methyl]-4-methyl-1H-pyrrol-3-yl}propanoic acid","Molecular Formula":"C33H34N4O6","SMILES":"CC1=C(C=C)\\C(NC1=O)=C\\C1=C(C)C(CCC(O)=O)=C(N1)\\C=C1/N=C(/C=C2\\NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O","InChI":"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-","InChIKey":"QBUVFDKTZJNUPP-BBROENKCSA-N","Average Mass":582.657,"Monoisotopic Mass":582.24784}
{"CAS":"126924-38-7","Substance Name":"Seproxetine","IUPAC Name":"(3S)-3-Phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine","Molecular Formula":"C16H16F3NO","SMILES":"NCC[C@H](OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1","InChI":"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1","InChIKey":"WIQRCHMSJFFONW-HNNXBMFYSA-N","Average Mass":295.305,"Monoisotopic Mass":295.1184}
{"CAS":"7789-39-1","Substance Name":"Rubidium bromide","IUPAC Name":"Rubidium bromide","Molecular Formula":"BrRb","SMILES":"[Br-].[Rb+]","InChI":"InChI=1S/BrH.Rb/h1H;/q;+1/p-1","InChIKey":"JAAGVIUFBAHDMA-UHFFFAOYSA-M","Average Mass":165.372,"Monoisotopic Mass":163.83013}
{"CAS":"473-13-2","Substance Name":"alpha-Selinine","IUPAC Name":"(2R,4aR,8aR)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene","Molecular Formula":"C15H24","SMILES":"[H][C@@]12C[C@@H](CC[C@@]1(C)CCC=C2C)C(C)=C","InChI":"InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/s2","InChIKey":"OZQAPQSEYFAMCY-QRSVUVFUNA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"7773-34-4","Substance Name":"Diethylstilbestrol dimethyl ether","Molecular Formula":"C20H24O2","SMILES":"CCC(=C(CC)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3","InChIKey":"VQOAQMIKPYNCMV-UHFFFAOYSA-N","Average Mass":296.41,"Monoisotopic Mass":296.17763}
{"CAS":"2118-39-0","Substance Name":"Tetrasodium 6-amino-4-hydroxy-3-((7-sulphonato-4-((4-sulphonatophenyl)azo)-1-naphthyl)azo)naphthalene-2,7-disulphonate","IUPAC Name":"Tetrasodium 6-amino-4-hydroxy-3-[(E)-{7-sulfinato-4-[(E)-(4-sulfonatophenyl)diazenyl]naphthalen-1-yl}diazenyl]naphthalene-2,7-disulfonate","Molecular Formula":"C26H15N5Na4O12S4","SMILES":"[Na+].[Na+].[Na+].[Na+].NC1=CC2=C(C=C1S([O-])(=O)=O)C=C(C(\\N=N\\C1=CC=C(\\N=N\\C3=CC=C(C=C3)S([O-])(=O)=O)C3=C1C=C(C=C3)S([O-])=O)=C2O)S([O-])(=O)=O","InChI":"InChI=1S/C26H19N5O12S4.4Na/c27-20-12-18-13(9-23(20)46(38,39)40)10-24(47(41,42)43)25(26(18)32)31-30-22-8-7-21(17-6-3-15(44(33)34)11-19(17)22)29-28-14-1-4-16(5-2-14)45(35,36)37;;;;/h1-12,32H,27H2,(H,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;;/q;4*+1/p-4/b29-28+,31-30+;;;;","InChIKey":"SMBAGGHBUKLZPQ-IDOXDSHBSA-J","Average Mass":809.63,"Monoisotopic Mass":808.91908}
{"CAS":"254435-95-5","Substance Name":"Alisporivir","Molecular Formula":"C63H113N11O12","SMILES":"CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C","InChI":"InChI=1/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/s2","InChIKey":"OLROWHGDTNFZBH-BVDUJVGXNA-N","Average Mass":1216.662,"Monoisotopic Mass":1215.85702}
{"CAS":"154-58-5","Substance Name":"1,5-Anhydro-D-glucitol","IUPAC Name":"1,5-Anhydro-D-glucitol","Molecular Formula":"C6H12O5","SMILES":"OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1","InChIKey":"MPCAJMNYNOGXPB-SLPGGIOYSA-N","Average Mass":164.157,"Monoisotopic Mass":164.06847}
{"CAS":"80214-83-1","Substance Name":"Roxithromycin","IUPAC Name":"(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10\n-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one (non-preferred name)","Molecular Formula":"C41H76N2O15","SMILES":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O","InChI":"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1","InChIKey":"RXZBMPWDPOLZGW-HITVVWEBSA-N","Average Mass":837.058,"Monoisotopic Mass":836.52457}
{"CAS":"27466-27-9","Substance Name":"Intriptyline","IUPAC Name":"4-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylbut-2-yn-1-amine","Molecular Formula":"C21H19N","SMILES":"CN(C)CC#CC=C1C2=CC=CC=C2C=CC2=CC=CC=C12","InChI":"InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3","InChIKey":"OKCODFSHDQKCQN-UHFFFAOYSA-N","Average Mass":285.39,"Monoisotopic Mass":285.15175}
{"CAS":"804-10-4","Substance Name":"Carbocromen","IUPAC Name":"Ethyl ({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-1-benzopyran-7-yl}oxy)acetate","Molecular Formula":"C20H27NO5","SMILES":"CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2","InChI":"InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3","InChIKey":"KLOIYEQEVSIOOO-UHFFFAOYSA-N","Average Mass":361.438,"Monoisotopic Mass":361.18892}
{"CAS":"NOCAS_1028590","Substance Name":"1,2,3,11b-Tetrahydrochromeno[4,3,2-de]isoquinoline-8,9-diol","Molecular Formula":"C15H13NO3","SMILES":"OC1=C(O)C2=C(C=C1)C1CNCC3=CC=CC(O2)=C13","InChI":"InChI=1/C15H13NO3/c17-11-5-4-9-10-7-16-6-8-2-1-3-12(13(8)10)19-15(9)14(11)18/h1-5,10,16-18H,6-7H2","InChIKey":"QOHSTVKJXZTEOL-UHFFFAOYNA-N","Average Mass":255.273,"Monoisotopic Mass":255.08954}
{"CAS":"7642-64-0","Substance Name":"Nandrolone furylpropionate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl 3-(furan-2-yl)propanoate","Molecular Formula":"C25H32O4","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1=CC=CO1","InChI":"InChI=1S/C25H32O4/c1-25-13-12-20-19-8-5-17(26)15-16(19)4-7-21(20)22(25)9-10-23(25)29-24(27)11-6-18-3-2-14-28-18/h2-3,14-15,19-23H,4-13H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1","InChIKey":"ICNIVTHKZKRHPD-YNFNDHOQSA-N","Average Mass":396.527,"Monoisotopic Mass":396.23006}
{"CAS":"198904-31-3","Substance Name":"Atazanavir","IUPAC Name":"Methyl [(5S,10S,11S,14S)-11-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-8-{[4-(pyridin-2-yl)phenyl]methyl}-2-oxa-4,7,8,12-tetraazahexadecan-14-yl]carbamate","Molecular Formula":"C38H52N6O7","SMILES":"COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=NC=CC=C1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1","InChIKey":"AXRYRYVKAWYZBR-GASGPIRDSA-N","Average Mass":704.869,"Monoisotopic Mass":704.38975}
{"CAS":"7125-76-0","Substance Name":"Codoxime","IUPAC Name":"{[(3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6-ylidene)amino]oxy}acetic acid","Molecular Formula":"C20H24N2O5","SMILES":"[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5([H])CCC2=NOCC(O)=O)=CC=C3OC","InChI":"InChI=1S/C20H24N2O5/c1-22-8-7-20-12-4-5-13(21-26-10-16(23)24)19(20)27-18-15(25-2)6-3-11(17(18)20)9-14(12)22/h3,6,12,14,19H,4-5,7-10H2,1-2H3,(H,23,24)/t12-,14+,19-,20-/m0/s1","InChIKey":"WKJYCUVUZIIMJA-HJWMAQEXSA-N","Average Mass":372.421,"Monoisotopic Mass":372.16852}
{"CAS":"NOCAS_893806","Substance Name":"Azanes"}
{"CAS":"56153-30-1","Substance Name":"2-Pyridinecarboxylic acid, 5-((4-hydroxyphenyl)methyl)-","IUPAC Name":"5-[(4-Hydroxyphenyl)methyl]pyridine-2-carboxylic acid","Molecular Formula":"C13H11NO3","SMILES":"OC(=O)C1=NC=C(CC2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C13H11NO3/c15-11-4-1-9(2-5-11)7-10-3-6-12(13(16)17)14-8-10/h1-6,8,15H,7H2,(H,16,17)","InChIKey":"SJBFZHNCSGBLEK-UHFFFAOYSA-N","Average Mass":229.235,"Monoisotopic Mass":229.07389}
{"CAS":"434-64-0","Substance Name":"1-Trifluoromethyl-2,3,4,5,6-pentafluorobenzene","IUPAC Name":"1,2,3,4,5-Pentafluoro-6-(trifluoromethyl)benzene","Molecular Formula":"C7F8","SMILES":"FC1=C(F)C(F)=C(C(F)=C1F)C(F)(F)F","InChI":"InChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10","InChIKey":"USPWUOFNOTUBAD-UHFFFAOYSA-N","Average Mass":236.064,"Monoisotopic Mass":235.98722}
{"CAS":"7758-94-3","Substance Name":"Ferrous chloride","IUPAC Name":"Iron(2+) dichloride","Molecular Formula":"Cl2Fe","SMILES":"[Cl-].[Cl-].[Fe++]","InChI":"InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2","InChIKey":"NMCUIPGRVMDVDB-UHFFFAOYSA-L","Average Mass":126.75,"Monoisotopic Mass":125.87264}
{"CAS":"16601-54-0","Substance Name":"Dichloroamericium","Molecular Formula":"AmCl2","SMILES":"[Cl-].[Cl-].[Am++]","InChI":"InChI=1S/Am.2ClH/h;2*1H/q+2;;/p-2","InChIKey":"ORMLYNFOLJPXLR-UHFFFAOYSA-L","Average Mass":313.9,"Monoisotopic Mass":312.938}
{"CAS":"161417-03-4","Substance Name":"Pozanicline","IUPAC Name":"2-Methyl-3-{[(2S)-pyrrolidin-2-yl]methoxy}pyridine","Molecular Formula":"C11H16N2O","SMILES":"CC1=C(OC[C@@H]2CCCN2)C=CC=N1","InChI":"InChI=1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1","InChIKey":"YRVIKLBSVVNSHF-JTQLQIEISA-N","Average Mass":192.262,"Monoisotopic Mass":192.12626}
{"CAS":"15571-91-2","Substance Name":"Potassium tellurate (K2TeO4)","Molecular Formula":"K2O4Te","SMILES":"[K+].[K+].[O-][Te]([O-])(=O)=O","InChI":"InChI=1S/2K.H2O4Te/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"SRRYZMQPLOIHRP-UHFFFAOYSA-L","Average Mass":269.79,"Monoisotopic Mass":271.81329}
{"CAS":"91-56-5","Substance Name":"Isatin","IUPAC Name":"1H-Indole-2,3-dione","Molecular Formula":"C8H5NO2","SMILES":"O=C1NC2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)","InChIKey":"JXDYKVIHCLTXOP-UHFFFAOYSA-N","Average Mass":147.133,"Monoisotopic Mass":147.03203}
{"CAS":"NOCAS_1337652","Substance Name":"Crossite"}
{"CAS":"15519-62-7","Substance Name":"(3-Aminopropyl){[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}methylsulfonium","Molecular Formula":"C14H23N6O3S","SMILES":"[H][C@]1(C[S+](C)CCCN)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1","InChIKey":"ZUNBITIXDCPNSD-LSRJEVITSA-N","Average Mass":355.44,"Monoisotopic Mass":355.15469}
{"CAS":"768358-61-8","Substance Name":"4-[3-(1H-Imidazol-5-yl)propyl]piperidine","IUPAC Name":"4-[3-(1H-Imidazol-5-yl)propyl]piperidine","Molecular Formula":"C11H19N3","SMILES":"C(CC1CCNCC1)CC1=CN=CN1","InChI":"InChI=1S/C11H19N3/c1(3-11-8-13-9-14-11)2-10-4-6-12-7-5-10/h8-10,12H,1-7H2,(H,13,14)","InChIKey":"YPGRNKJNOSUCLY-UHFFFAOYSA-N","Average Mass":193.294,"Monoisotopic Mass":193.1579}
{"CAS":"100208-04-6","Substance Name":"Boroleucine","IUPAC Name":"2-Methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine","Molecular Formula":"C11H24BNO2","SMILES":"CCC(C)C(N)B1OC(C)(C)C(C)(C)O1","InChI":"InChI=1/C11H24BNO2/c1-7-8(2)9(13)12-14-10(3,4)11(5,6)15-12/h8-9H,7,13H2,1-6H3","InChIKey":"VDECHCPFYLBXRO-UHFFFAOYSA-N","Average Mass":213.13,"Monoisotopic Mass":213.19001}
{"CAS":"61717-82-6","Substance Name":"O-Iodoxybenzoic acid","IUPAC Name":"1-Hydroxy-1lambda~5~,2-benziodoxole-1,3(1H)-dione","Molecular Formula":"C7H5IO4","SMILES":"O[I]1(=O)OC(=O)C2=CC=CC=C12","InChI":"InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)","InChIKey":"CQMJEZQEVXQEJB-UHFFFAOYSA-N","Average Mass":280.017,"Monoisotopic Mass":279.92325}
{"CAS":"81213-52-7","Substance Name":"2,5-Dihydro-2,2,5,5-tetramethyl-3-[[(methylsulfonyl)thio]methyl]-1H-pyrrol-1-yloxy","IUPAC Name":"(3-{[(Methanesulfonyl)sulfanyl]methyl}-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl","Molecular Formula":"C10H18NO3S2","SMILES":"CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1[O]","InChI":"InChI=1S/C10H18NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6H,7H2,1-5H3","InChIKey":"BLSCGBLQCTWVPO-UHFFFAOYSA-N","Average Mass":264.38,"Monoisotopic Mass":264.07281}
{"CAS":"125-23-5","Substance Name":"Morphine methylbromide","IUPAC Name":"3,6alpha-Dihydroxy-17,17-dimethyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-17-ium bromide","Molecular Formula":"C18H22BrNO3","SMILES":"[Br-].[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CC[N+](C)(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O","InChI":"InChI=1S/C18H21NO3.BrH/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19;/h3-6,11-12,14,17,21H,7-9H2,1-2H3;1H/t11-,12+,14-,17-,18-;/m0./s1","InChIKey":"KQUQZJSQMSHWHP-SCLAZZCHSA-N","Average Mass":380.282,"Monoisotopic Mass":379.07831}
{"CAS":"1354632-00-0","Substance Name":"N-(1-Methylethyl)-N-propyl-1H-indole-3-ethanamine","IUPAC Name":"N-[2-(1H-Indol-3-yl)ethyl]-N-(propan-2-yl)propan-1-amine","Molecular Formula":"C16H24N2","SMILES":"CCCN(CCC1=CNC2=CC=CC=C12)C(C)C","InChI":"InChI=1S/C16H24N2/c1-4-10-18(13(2)3)11-9-14-12-17-16-8-6-5-7-15(14)16/h5-8,12-13,17H,4,9-11H2,1-3H3","InChIKey":"OFXPLOPRCQJJFP-UHFFFAOYSA-N","Average Mass":244.382,"Monoisotopic Mass":244.19395}
{"CAS":"34590-94-8","Substance Name":"Dipropylene glycol monomethyl ether","Molecular Formula":"C7H16O3","SMILES":"C*.C*.COCCOCCO |lp:5:2,8:2,11:2,m:1:6.7,3:9.10|","Average Mass":148.202,"Monoisotopic Mass":148.10994}
{"CAS":"480-47-7","Substance Name":"(±)-Hydrangenol","IUPAC Name":"8-Hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one","Molecular Formula":"C15H12O4","SMILES":"OC1=CC=C(C=C1)C1CC2=C(C(O)=CC=C2)C(=O)O1","InChI":"InChI=1/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2","InChIKey":"DGKDFNDHPXVXHW-UHFFFAOYSA-N","Average Mass":256.257,"Monoisotopic Mass":256.07356}
{"CAS":"7788-96-7","Substance Name":"(T-4)-Difluorodioxochromium","IUPAC Name":"Difluorido[bis(oxido)]chromium","Molecular Formula":"CrF2O2","SMILES":"F[Cr](F)(=O)=O","InChI":"InChI=1S/Cr.2FH.2O/h;2*1H;;/q+2;;;;/p-2","InChIKey":"FRLBLFFATGQISB-UHFFFAOYSA-L","Average Mass":121.991,"Monoisotopic Mass":121.92714}
{"CAS":"486-39-5","Substance Name":"Coclaurine","IUPAC Name":"(1S)-1-[(4-Hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol","Molecular Formula":"C17H19NO3","SMILES":"COC1=C(O)C=C2[C@H](CC3=CC=C(O)C=C3)NCCC2=C1","InChI":"InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1","InChIKey":"LVVKXRQZSRUVPY-HNNXBMFYSA-N","Average Mass":285.343,"Monoisotopic Mass":285.13649}
{"CAS":"94820-09-4","Substance Name":"Cadexomer iodine"}
{"CAS":"6031-02-3","Substance Name":"2-Phenylhexane","IUPAC Name":"(Hexan-2-yl)benzene","Molecular Formula":"C12H18","SMILES":"CCCCC(C)C1=CC=CC=C1","InChI":"InChI=1S/C12H18/c1-3-4-8-11(2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3","InChIKey":"CYBSWFUWEZFKNJ-UHFFFAOYSA-N","Average Mass":162.276,"Monoisotopic Mass":162.14085}
{"CAS":"75660-23-0","Substance Name":"3-Acetyloxymorphone","Molecular Formula":"C19H21NO5","SMILES":"[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1(O)CCC2=O","InChI":"InChI=1S/C19H21NO5/c1-10(21)24-13-4-3-11-9-14-19(23)6-5-12(22)17-18(19,7-8-20(14)2)15(11)16(13)25-17/h3-4,14,17,23H,5-9H2,1-2H3/t14-,17+,18+,19-/m1/s1","InChIKey":"DMGAPZQHWZFIRE-GRGSLBFTSA-N","Average Mass":343.379,"Monoisotopic Mass":343.14197}
{"CAS":"116313-94-1","Substance Name":"Nitecapone","IUPAC Name":"3-[(3,4-Dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione","Molecular Formula":"C12H11NO6","SMILES":"CC(=O)C(=CC1=CC(=C(O)C(O)=C1)[N+]([O-])=O)C(C)=O","InChI":"InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3","InChIKey":"UPMRZALMHVUCIN-UHFFFAOYSA-N","Average Mass":265.221,"Monoisotopic Mass":265.05864}
{"CAS":"265-49-6","Substance Name":"Benzo[8]annulene","IUPAC Name":"Benzo[8]annulene","Molecular Formula":"C12H10","SMILES":"C1=CC=C2C=CC=CC=CC2=C1","InChI":"InChI=1S/C12H10/c1-2-4-8-12-10-6-5-9-11(12)7-3-1/h1-10H/b2-1?,3-1-,4-2-,7-3?,8-4?,11-7-,12-8-","InChIKey":"LSNYJLGMVHJXPD-DFCWOVTBSA-N","Average Mass":154.212,"Monoisotopic Mass":154.07825}
{"CAS":"9003-55-8","Substance Name":"1,3-Butadiene-styrene copolymer"}
{"CAS":"106-40-1","Substance Name":"4-Bromoaniline","IUPAC Name":"4-Bromoaniline","Molecular Formula":"C6H6BrN","SMILES":"NC1=CC=C(Br)C=C1","InChI":"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","InChIKey":"WDFQBORIUYODSI-UHFFFAOYSA-N","Average Mass":172.025,"Monoisotopic Mass":170.96836}
{"CAS":"5299-64-9","Substance Name":"Pelargonic acid morpholide","IUPAC Name":"1-(Morpholin-4-yl)nonan-1-one","Molecular Formula":"C13H25NO2","SMILES":"CCCCCCCCC(=O)N1CCOCC1","InChI":"InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-13(15)14-9-11-16-12-10-14/h2-12H2,1H3","InChIKey":"NBRDJXSTGSUITP-UHFFFAOYSA-N","Average Mass":227.348,"Monoisotopic Mass":227.18853}
{"CAS":"60477-34-1","Substance Name":"Pifithrin-beta","IUPAC Name":"2-(4-Methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole","Molecular Formula":"C16H16N2S","SMILES":"CC1=CC=C(C=C1)C1=CN2C(SC3=C2CCCC3)=N1","InChI":"InChI=1S/C16H16N2S/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13/h6-10H,2-5H2,1H3","InChIKey":"IMUKUMUNZJILCG-UHFFFAOYSA-N","Average Mass":268.38,"Monoisotopic Mass":268.10342}
{"CAS":"481-37-8","Substance Name":"Ecgonine","IUPAC Name":"(1R,2R,3S,5S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid","Molecular Formula":"C9H15NO3","SMILES":"CN1[C@H]2CC[C@@H]1[C@H]([C@@H](O)C2)C(O)=O","InChI":"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1","InChIKey":"PHMBVCPLDPDESM-FKSUSPILSA-N","Average Mass":185.223,"Monoisotopic Mass":185.10519}
{"CAS":"14696-82-3","Substance Name":"Iodine(I) azide","IUPAC Name":"3-Iodotriaza-1,2-dien-2-ium-1-ide","Molecular Formula":"IN3","SMILES":"IN=[N+]=[N-]","InChI":"InChI=1S/IN3/c1-3-4-2","InChIKey":"YPWNNTBDMSIJIR-UHFFFAOYSA-N","Average Mass":168.925,"Monoisotopic Mass":168.91369}
{"CAS":"23779-99-9","Substance Name":"Floctafenine","IUPAC Name":"2,3-Dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate","Molecular Formula":"C20H17F3N2O4","SMILES":"OCC(O)COC(=O)C1=C(NC2=CC=NC3=C2C=CC=C3C(F)(F)F)C=CC=C1","InChI":"InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)","InChIKey":"APQPGQGAWABJLN-UHFFFAOYSA-N","Average Mass":406.361,"Monoisotopic Mass":406.11404}
{"CAS":"7647-01-0","Substance Name":"Hydrochloric acid","IUPAC Name":"Hydrogen chloride","Molecular Formula":"ClH","SMILES":"Cl","InChI":"InChI=1S/ClH/h1H","InChIKey":"VEXZGXHMUGYJMC-UHFFFAOYSA-N","Average Mass":36.46,"Monoisotopic Mass":35.97668}
{"CAS":"1160556-64-8","Substance Name":"2-(2-Dicyclohexylphosphanylphenyl)-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-diamine","Molecular Formula":"C28H41N2P","SMILES":"CN(C)C1=CC=CC(N(C)C)=C1C1=C(C=CC=C1)P(C1CCCCC1)C1CCCCC1","InChI":"InChI=1S/C28H41N2P/c1-29(2)25-19-13-20-26(30(3)4)28(25)24-18-11-12-21-27(24)31(22-14-7-5-8-15-22)23-16-9-6-10-17-23/h11-13,18-23H,5-10,14-17H2,1-4H3","InChIKey":"DRNAQRXLOSUHBQ-UHFFFAOYSA-N","Average Mass":436.624,"Monoisotopic Mass":436.30074}
{"CAS":"670220-88-9","Substance Name":"Crenolanib","IUPAC Name":"1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine","Molecular Formula":"C26H29N5O2","SMILES":"CC1(COC2=CC3=C(C=C2)N(C=N3)C2=NC3=C(C=CC=C3N3CCC(N)CC3)C=C2)COC1","InChI":"InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3","InChIKey":"DYNHJHQFHQTFTP-UHFFFAOYSA-N","Average Mass":443.551,"Monoisotopic Mass":443.23212}
{"CAS":"1461-25-2","Substance Name":"Tetrabutyltin","IUPAC Name":"Tetrabutylstannane","Molecular Formula":"C16H36Sn","SMILES":"CCCC[Sn](CCCC)(CCCC)CCCC","InChI":"InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;","InChIKey":"AFCAKJKUYFLYFK-UHFFFAOYSA-N","Average Mass":347.174,"Monoisotopic Mass":348.1839}
{"CAS":"119-67-5","Substance Name":"Benzoic acid, 2-formyl-","IUPAC Name":"2-Formylbenzoic acid","Molecular Formula":"C8H6O3","SMILES":"OC(=O)C1=C(C=O)C=CC=C1","InChI":"InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)","InChIKey":"DYNFCHNNOHNJFG-UHFFFAOYSA-N","Average Mass":150.133,"Monoisotopic Mass":150.03169}
{"CAS":"33876-97-0","Substance Name":"3-Morpholinosydnone imine","Molecular Formula":"C6H10N4O2","SMILES":"[NH-]C1=C[N+](=NO1)N1CCOCC1","InChI":"InChI=1S/C6H10N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h5,7H,1-4H2","InChIKey":"FKDHHVKWGRFRTG-UHFFFAOYSA-N","Average Mass":170.172,"Monoisotopic Mass":170.08038}
{"CAS":"4267-80-5","Substance Name":"Hemapolin","Molecular Formula":"C20H32OS","SMILES":"[H][C@]12C[C@]3([H])CC[C@@]4([H])[C@]5([H])CC[C@](C)(O)[C@@]5(C)CC[C@]4([H])[C@@]3(C)C[C@@]1([H])S2","InChI":"InChI=1/C20H32OS/c1-18-11-17-16(22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)21/h12-17,21H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20-/s2","InChIKey":"UPLPHRJJTCUQAY-OUGGBGEGNA-N","Average Mass":320.54,"Monoisotopic Mass":320.21739}
{"CAS":"113-18-8","Substance Name":"Ethchlorvynol","IUPAC Name":"1-Chloro-3-ethylpent-1-en-4-yn-3-ol","Molecular Formula":"C7H9ClO","SMILES":"CCC(O)(C=CCl)C#C","InChI":"InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3","InChIKey":"ZEHYJZXQEQOSON-UHFFFAOYSA-N","Average Mass":144.6,"Monoisotopic Mass":144.03419}
{"CAS":"482-38-2","Substance Name":"Lespenefril","IUPAC Name":"3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-deoxy-alpha-L-mannopyranoside","Molecular Formula":"C27H30O14","SMILES":"C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1","InChIKey":"PUPKKEQDLNREIM-QNSQPKOQSA-N","Average Mass":578.523,"Monoisotopic Mass":578.16356}
{"CAS":"1297538-32-9","Substance Name":"Darolutamide","Molecular Formula":"C19H19ClN6O2","SMILES":"C[C@@H](CN1C=CC(=N1)C1=CC=C(C#N)C(Cl)=C1)NC(=O)C1=NNC(=C1)C(C)O","InChI":"InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1","InChIKey":"BLIJXOOIHRSQRB-PXYINDEMSA-N","Average Mass":398.85,"Monoisotopic Mass":398.1258}
{"CAS":"90132-31-3","Substance Name":"2-(3-Ethoxy-4,5-dimethoxyphenyl)ethanamine","IUPAC Name":"2-(3-Ethoxy-4,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C12H19NO3","SMILES":"CCOC1=CC(CCN)=CC(OC)=C1OC","InChI":"InChI=1S/C12H19NO3/c1-4-16-11-8-9(5-6-13)7-10(14-2)12(11)15-3/h7-8H,4-6,13H2,1-3H3","InChIKey":"HNBAVLIQFTYMAX-UHFFFAOYSA-N","Average Mass":225.288,"Monoisotopic Mass":225.13649}
{"CAS":"1240-03-5","Substance Name":"Estrone phosphate","IUPAC Name":"17-Oxoestra-1(10),2,4-trien-3-yl dihydrogen phosphate","Molecular Formula":"C18H23O5P","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OP(O)(O)=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H23O5P/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,18+/m1/s1","InChIKey":"XYNRXDLLYXFCRS-CBZIJGRNSA-N","Average Mass":350.351,"Monoisotopic Mass":350.12831}
{"CAS":"75949-61-0","Substance Name":"1-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenethyl)-3-isopropylurea","IUPAC Name":"N-[2-(4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethyl]-N'-propan-2-ylurea","Molecular Formula":"C18H31N3O3","SMILES":"CC(C)NCC(O)COC1=CC=C(CCNC(=O)NC(C)C)C=C1","InChI":"InChI=1/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23)","InChIKey":"PKWZWSXSCKVUJB-UHFFFAOYSA-N","Average Mass":337.464,"Monoisotopic Mass":337.23654}
{"CAS":"1117-61-9","Substance Name":"D-Citronellol","IUPAC Name":"(3R)-3,7-Dimethyloct-6-en-1-ol","Molecular Formula":"C10H20O","SMILES":"C[C@@H](CCO)CCC=C(C)C","InChI":"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1","InChIKey":"QMVPMAAFGQKVCJ-SNVBAGLBSA-N","Average Mass":156.269,"Monoisotopic Mass":156.15141}
{"CAS":"300-30-1","Substance Name":"DL-Thyroxine","IUPAC Name":"O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodotyrosine","Molecular Formula":"C15H11I4NO4","SMILES":"NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O","InChI":"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)","InChIKey":"XUIIKFGFIJCVMT-UHFFFAOYSA-N","Average Mass":776.874,"Monoisotopic Mass":776.68669}
{"CAS":"NOCAS_1045458","Substance Name":"Barceloneic acid A","Molecular Formula":"C16H16O7","SMILES":"COC1=CC(O)=C(OC2=CC(C)=CC(O)=C2C(O)=O)C(CO)=C1","InChI":"InChI=1S/C16H16O7/c1-8-3-11(18)14(16(20)21)13(4-8)23-15-9(7-17)5-10(22-2)6-12(15)19/h3-6,17-19H,7H2,1-2H3,(H,20,21)","InChIKey":"ULPVIBVOKQAXJB-UHFFFAOYSA-N","Average Mass":320.297,"Monoisotopic Mass":320.0896}
{"CAS":"57653-29-9","Substance Name":"Cogazocine","IUPAC Name":"3-(Cyclobutylmethyl)-6-ethyl-11,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C21H31NO","SMILES":"CCC12CCN(CC3CCC3)C(CC3=CC=C(O)C=C13)C2(C)C","InChI":"InChI=1/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3","InChIKey":"IUUBFDSJJHOTDI-UHFFFAOYSA-N","Average Mass":313.485,"Monoisotopic Mass":313.24057}
{"CAS":"96-91-3","Substance Name":"2-Amino-4,6-dinitrophenol","IUPAC Name":"2-Amino-4,6-dinitrophenol","Molecular Formula":"C6H5N3O5","SMILES":"NC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2","InChIKey":"QXYMVUZOGFVPGH-UHFFFAOYSA-N","Average Mass":199.122,"Monoisotopic Mass":199.02292}
{"CAS":"6424-69-7","Substance Name":"5-Chloro-2-(5,7-dichloro-3-oxo-1-benzothiophen-2(3H)-ylidene)-7-methoxy-4-methyl-1,2-dihydro-3H-indol-3-one","IUPAC Name":"5-Chloro-2-(5,7-dichloro-3-oxo-1-benzothiophen-2(3H)-ylidene)-7-methoxy-4-methyl-1,2-dihydro-3H-indol-3-one","Molecular Formula":"C18H10Cl3NO3S","SMILES":"COC1=CC(Cl)=C(C)C2=C1NC(C2=O)=C1SC2=C(C=C(Cl)C=C2Cl)C1=O","InChI":"InChI=1S/C18H10Cl3NO3S/c1-6-9(20)5-11(25-2)13-12(6)16(24)14(22-13)18-15(23)8-3-7(19)4-10(21)17(8)26-18/h3-5,22H,1-2H3","InChIKey":"CFDCBVJUEASQPX-UHFFFAOYSA-N","Average Mass":426.69,"Monoisotopic Mass":424.9447}
{"CAS":"1231929-97-7","Substance Name":"N-{5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine","IUPAC Name":"N-{5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine","Molecular Formula":"C27H32F2N8","SMILES":"CCN1CCN(CC2=CN=C(NC3=NC=C(F)C(=N3)C3=CC4=C(N=C(C)N4C(C)C)C(F)=C3)C=C2)CC1","InChI":"InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)","InChIKey":"UZWDCWONPYILKI-UHFFFAOYSA-N","Average Mass":506.606,"Monoisotopic Mass":506.2718}
{"CAS":"98007-99-9","Substance Name":"(7alpha,17beta)-N-Butyl-3,17-dihydroxy-N-methylestra-1,3,5(10)-triene-7-undecanamide","IUPAC Name":"N-Butyl-11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl]-N-methylundecanamide","Molecular Formula":"C34H55NO3","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCCC(=O)N(C)CCCC)[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1","InChIKey":"BVVFOLSZMQVDKV-KXQIQQEYSA-N","Average Mass":525.818,"Monoisotopic Mass":525.41819}
{"CAS":"619-60-3","Substance Name":"4-Dimethylaminophenol","IUPAC Name":"4-(Dimethylamino)phenol","Molecular Formula":"C8H11NO","SMILES":"CN(C)C1=CC=C(O)C=C1","InChI":"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","InChIKey":"JVVRCYWZTJLJSG-UHFFFAOYSA-N","Average Mass":137.182,"Monoisotopic Mass":137.08406}
{"CAS":"99393-63-2","Substance Name":"OCTANITROCUBANE","IUPAC Name":"Octanitrocubane","Molecular Formula":"C8N8O16","SMILES":"[O-][N+](=O)C12C3([N+]([O-])=O)C4([N+]([O-])=O)C1([N+]([O-])=O)C1([N+]([O-])=O)C2([N+]([O-])=O)C3([N+]([O-])=O)C41[N+]([O-])=O","InChI":"InChI=1S/C8N8O16/c17-9(18)1-2(10(19)20)5(13(25)26)3(1,11(21)22)7(15(29)30)4(1,12(23)24)6(2,14(27)28)8(5,7)16(31)32","InChIKey":"URIPDZQYLPQBMG-UHFFFAOYSA-N","Average Mass":464.128,"Monoisotopic Mass":463.94323}
{"CAS":"85-87-0","Substance Name":"Pyridoxamine","IUPAC Name":"4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol","Molecular Formula":"C8H12N2O2","SMILES":"CC1=C(O)C(CN)=C(CO)C=N1","InChI":"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3","InChIKey":"NHZMQXZHNVQTQA-UHFFFAOYSA-N","Average Mass":168.196,"Monoisotopic Mass":168.08988}
{"CAS":"128486-54-4","Substance Name":"Lurosetron","IUPAC Name":"6-Fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one","Molecular Formula":"C17H17FN4O","SMILES":"CN1C2=C(C3=C1C(F)=CC=C3)C(=O)N(CC1=C(C)NC=N1)CC2","InChI":"InChI=1S/C17H17FN4O/c1-10-13(20-9-19-10)8-22-7-6-14-15(17(22)23)11-4-3-5-12(18)16(11)21(14)2/h3-5,9H,6-8H2,1-2H3,(H,19,20)","InChIKey":"NUMKWGDDRWJQMY-UHFFFAOYSA-N","Average Mass":312.348,"Monoisotopic Mass":312.13864}
{"CAS":"9008-02-0","Substance Name":"Hemoglobins"}
{"CAS":"38183-12-9","Substance Name":"Fluorescamine","IUPAC Name":"4'-Phenyl-3H,3'H-spiro[[2]benzofuran-1,2'-furan]-3,3'-dione","Molecular Formula":"C17H10O4","SMILES":"O=C1OC2(OC=C(C2=O)C2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1/C17H10O4/c18-15-13(11-6-2-1-3-7-11)10-20-17(15)14-9-5-4-8-12(14)16(19)21-17/h1-10H","InChIKey":"ZFKJVJIDPQDDFY-UHFFFAOYSA-N","Average Mass":278.263,"Monoisotopic Mass":278.05791}
{"CAS":"1303-11-3","Substance Name":"Indium arsenide","IUPAC Name":"Indiganylidynearsane","Molecular Formula":"AsIn","SMILES":"[As]#[In]","InChI":"InChI=1S/As.In","InChIKey":"RPQDHPTXJYYUPQ-UHFFFAOYSA-N","Average Mass":189.74,"Monoisotopic Mass":189.82547}
{"CAS":"559-65-9","Substance Name":"Gammacerane","Molecular Formula":"C30H52","SMILES":"[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C","InChI":"InChI=1S/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1","InChIKey":"QDUDLLAGYKHBNK-QPYQYMOUSA-N","Average Mass":412.746,"Monoisotopic Mass":412.4069}
{"CAS":"36482-24-3","Substance Name":"n-Hexyl-delta-9-tetrahydrocannabinol","IUPAC Name":"(6aR,10aR)-3-Hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C22H32O2","SMILES":"[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCCC)=CC(O)=C21","InChI":"InChI=1S/C22H32O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h12-14,17-18,23H,5-11H2,1-4H3/t17-,18-/m1/s1","InChIKey":"DMJVNNFBMZZLFB-QZTJIDSGSA-N","Average Mass":328.496,"Monoisotopic Mass":328.24023}
{"CAS":"584-02-1","Substance Name":"3-Pentanol","IUPAC Name":"Pentan-3-ol","Molecular Formula":"C5H12O","SMILES":"CCC(O)CC","InChI":"InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3","InChIKey":"AQIXEPGDORPWBJ-UHFFFAOYSA-N","Average Mass":88.15,"Monoisotopic Mass":88.08881}
{"CAS":"22094-93-5","Substance Name":"Pigment Yellow 81","IUPAC Name":"2,2'-[(2,2',5,5'-Tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis[N-(2,4-dimethylphenyl)-3-oxobutanamide]","Molecular Formula":"C36H32Cl4N6O4","SMILES":"CC(=O)C(N=NC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(C=C1Cl)N=NC(C(C)=O)C(=O)NC1=CC=C(C)C=C1C)C(=O)NC1=CC=C(C)C=C1C","InChI":"InChI=1/C36H32Cl4N6O4/c1-17-7-9-29(19(3)11-17)41-35(49)33(21(5)47)45-43-31-15-25(37)23(13-27(31)39)24-14-28(40)32(16-26(24)38)44-46-34(22(6)48)36(50)42-30-10-8-18(2)12-20(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)","InChIKey":"GPWXTTPSHZOIKO-UHFFFAOYSA-N","Average Mass":754.49,"Monoisotopic Mass":752.12391}
{"CAS":"5636-92-0","Substance Name":"1,1'-(1,4-Piperazinediylbis(imidocarbonyl))bis(3-(p-chlorophenyl)guanidine)","IUPAC Name":"N~1~,N~4~-Bis[N-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide","Molecular Formula":"C20H24Cl2N10","SMILES":"ClC1=CC=C(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)","InChIKey":"YNCLPFSAZFGQCD-UHFFFAOYSA-N","Average Mass":475.38,"Monoisotopic Mass":474.15625}
{"CAS":"6834-92-0","Substance Name":"Sodium silicate (Na2SiO3)","IUPAC Name":"Disodium oxosilanebis(olate)","Molecular Formula":"Na2O3Si","SMILES":"[Na+].[Na+].[O-][Si]([O-])=O","InChI":"InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2","InChIKey":"NTHWMYGWWRZVTN-UHFFFAOYSA-N","Average Mass":122.062,"Monoisotopic Mass":121.94121}
{"CAS":"103-33-3","Substance Name":"Azobenzene","IUPAC Name":"Diphenyldiazene","Molecular Formula":"C12H10N2","SMILES":"C1=CC=C(C=C1)N=NC1=CC=CC=C1","InChI":"InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H","InChIKey":"DMLAVOWQYNRWNQ-UHFFFAOYSA-N","Average Mass":182.226,"Monoisotopic Mass":182.0844}
{"CAS":"85-79-0","Substance Name":"Dibucaine","IUPAC Name":"2-Butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide","Molecular Formula":"C20H29N3O2","SMILES":"CCCCOC1=CC(C(=O)NCCN(CC)CC)=C2C=CC=CC2=N1","InChI":"InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)","InChIKey":"PUFQVTATUTYEAL-UHFFFAOYSA-N","Average Mass":343.471,"Monoisotopic Mass":343.22598}
{"CAS":"90-02-8","Substance Name":"Salicylaldehyde","IUPAC Name":"2-Hydroxybenzaldehyde","Molecular Formula":"C7H6O2","SMILES":"OC1=CC=CC=C1C=O","InChI":"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","InChIKey":"SMQUZDBALVYZAC-UHFFFAOYSA-N","Average Mass":122.123,"Monoisotopic Mass":122.03678}
{"CAS":"1228-73-5","Substance Name":"16-Ketoestrone","IUPAC Name":"3-Hydroxyestra-1(10),2,4-triene-16,17-dione","Molecular Formula":"C18H20O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC(=O)C2=O","InChI":"InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1","InChIKey":"ANPHVANSJXDRTP-BSXFFOKHSA-N","Average Mass":284.355,"Monoisotopic Mass":284.14125}
{"CAS":"106560-14-9","Substance Name":"Fropenem","IUPAC Name":"(5R,6S)-6-[(1R)-1-Hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid","Molecular Formula":"C12H15NO5S","SMILES":"C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1","InChIKey":"HGGAKXAHAYOLDJ-FHZUQPTBSA-N","Average Mass":285.31,"Monoisotopic Mass":285.06709}
{"CAS":"9009-81-8","Substance Name":"Rhodopsins"}
{"CAS":"1807784-35-5","Substance Name":"18-Methylaminocoronaridine","Molecular Formula":"C22H29N3O2","SMILES":"[H][C@]12C[C@H](CCNC)[C@]3([H])N(C1)CCC1=C(NC4=CC=CC=C14)[C@@]3(C2)C(=O)OC","InChI":"InChI=1S/C22H29N3O2/c1-23-9-7-15-11-14-12-22(21(26)27-2)19-17(8-10-25(13-14)20(15)22)16-5-3-4-6-18(16)24-19/h3-6,14-15,20,23-24H,7-13H2,1-2H3/t14-,15+,20+,22-/m1/s1","InChIKey":"YKMOJVPLIUXEIP-SVBQBFEESA-N","Average Mass":367.493,"Monoisotopic Mass":367.22598}
{"CAS":"3170-83-0","Substance Name":"Perhydroxyl radical","IUPAC Name":"Dioxidan-1-ide","Molecular Formula":"HO2","SMILES":"O[O-]","InChI":"InChI=1S/H2O2/c1-2/h1-2H/p-1","InChIKey":"MHAJPDPJQMAIIY-UHFFFAOYSA-M","Average Mass":33.007,"Monoisotopic Mass":32.9982}
{"CAS":"14265-45-3","Substance Name":"Sulfite","IUPAC Name":"Sulfite","Molecular Formula":"O3S","SMILES":"[O-]S([O-])=O","InChI":"InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2","InChIKey":"LSNNMFCWUKXFEE-UHFFFAOYSA-L","Average Mass":80.06,"Monoisotopic Mass":79.95791}
{"CAS":"10294-66-3","Substance Name":"Potassium thiosulfate","IUPAC Name":"Dipotassium sulfurothioate","Molecular Formula":"K2O3S2","SMILES":"[K+].[K+].[O-]S([O-])(=O)=S","InChI":"InChI=1S/2K.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"FGRVOLIFQGXPCT-UHFFFAOYSA-L","Average Mass":190.31,"Monoisotopic Mass":189.8563}
{"CAS":"108-70-3","Substance Name":"1,3,5-Trichlorobenzene","IUPAC Name":"1,3,5-Trichlorobenzene","Molecular Formula":"C6H3Cl3","SMILES":"ClC1=CC(Cl)=CC(Cl)=C1","InChI":"InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H","InChIKey":"XKEFYDZQGKAQCN-UHFFFAOYSA-N","Average Mass":181.44,"Monoisotopic Mass":179.93003}
{"CAS":"3735-23-7","Substance Name":"Methyl phenkapton","IUPAC Name":"S-{[(2,5-Dichlorophenyl)sulfanyl]methyl} O,O-dimethyl phosphorodithioate","Molecular Formula":"C9H11Cl2O2PS3","SMILES":"COP(=S)(OC)SCSC1=CC(Cl)=CC=C1Cl","InChI":"InChI=1S/C9H11Cl2O2PS3/c1-12-14(15,13-2)17-6-16-9-5-7(10)3-4-8(9)11/h3-5H,6H2,1-2H3","InChIKey":"IHCHKPCNDMQWGF-UHFFFAOYSA-N","Average Mass":349.24,"Monoisotopic Mass":347.90359}
{"CAS":"50-59-9","Substance Name":"Cephaloridine","IUPAC Name":"(6R,7R)-8-Oxo-3-[(pyridin-1-ium-1-yl)methyl]-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C19H17N3O4S2","SMILES":"[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C([O-])=O","InChI":"InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1","InChIKey":"CZTQZXZIADLWOZ-CRAIPNDOSA-N","Average Mass":415.48,"Monoisotopic Mass":415.06605}
{"CAS":"19445-25-1","Substance Name":"perbromic acid","IUPAC Name":"Perbromic acid","Molecular Formula":"BrHO4","SMILES":"O[Br](=O)(=O)=O","InChI":"InChI=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)","InChIKey":"LLYCMZGLHLKPPU-UHFFFAOYSA-N","Average Mass":144.908,"Monoisotopic Mass":143.90582}
{"CAS":"27661-36-5","Substance Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl hexopyranoside","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl beta-D-galactopyranoside","Molecular Formula":"C21H21O11","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1","InChIKey":"RKWHWFONKJEUEF-WVXKDWSHSA-O","Average Mass":449.387,"Monoisotopic Mass":449.10784}
{"CAS":"111406-87-2","Substance Name":"Zileuton","IUPAC Name":"N-[1-(1-Benzothiophen-2-yl)ethyl]-N-hydroxyurea","Molecular Formula":"C11H12N2O2S","SMILES":"CC(N(O)C(N)=O)C1=CC2=C(S1)C=CC=C2","InChI":"InChI=1/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)","InChIKey":"MWLSOWXNZPKENC-UHFFFAOYSA-N","Average Mass":236.29,"Monoisotopic Mass":236.06195}
{"CAS":"13761-79-0","Substance Name":"Potassium dideuterium phosphate","IUPAC Name":"Potassium dihydrogen (~2~H_2_)phosphate","Molecular Formula":"D2KO4P","SMILES":"[K+].[2H]OP([O-])(=O)O[2H]","InChI":"InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1/i/hD2","InChIKey":"GNSKLFRGEWLPPA-ZSJDYOACSA-M","Average Mass":138.096,"Monoisotopic Mass":137.94533}
{"CAS":"36011-19-5","Substance Name":"Cytochalasin E","IUPAC Name":"(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro-10H-[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-tri\none","Molecular Formula":"C28H33NO7","SMILES":"[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)O\\C=C\\[C@@](C)(O)C(=O)[C@@H](C)C\\C=C\\[C@@H]21","InChI":"InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1","InChIKey":"LAJXCUNOQSHRJO-ZYGJITOWSA-N","Average Mass":495.572,"Monoisotopic Mass":495.2257}
{"CAS":"44991-89-1","Substance Name":"2-[(Fluoromethylphosphinyl)oxy]-N,N,N-trimethylethanaminium","IUPAC Name":"2-{[Fluoro(methyl)phosphoryl]oxy}-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C6H16FNO2P","SMILES":"C[N+](C)(C)CCOP(C)(F)=O","InChI":"InChI=1/C6H16FNO2P/c1-8(2,3)5-6-10-11(4,7)9/h5-6H2,1-4H3/q+1","InChIKey":"OKNSDXKIPFDADW-UHFFFAOYSA-N","Average Mass":184.171,"Monoisotopic Mass":184.08972}
{"CAS":"19379-90-9","Substance Name":"Benzyldodecylbis(2-hydroxyethyl)ammonium chloride","IUPAC Name":"N-Benzyl-N,N-bis(2-hydroxyethyl)dodecan-1-aminium chloride","Molecular Formula":"C23H42ClNO2","SMILES":"[Cl-].CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1","InChI":"InChI=1S/C23H42NO2.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23;/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3;1H/q+1;/p-1","InChIKey":"UUSQFLGKGQEVCM-UHFFFAOYSA-M","Average Mass":400.04,"Monoisotopic Mass":399.29041}
{"CAS":"NOCAS_1032410","Substance Name":"Hentriacontanonaene","Molecular Formula":"C31H46","SMILES":"CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC","InChI":"InChI=1S/C31H46/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31H,3-4,9-10,15-16,21-22,27-28,30H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-","InChIKey":"QBQCAYTWEQRERN-VHUCEKMMSA-N","Average Mass":418.709,"Monoisotopic Mass":418.35995}
{"CAS":"NOCAS_1027586","Substance Name":"Trehalose dimycolate","Molecular Formula":"C130H250O15","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O","InChI":"InChI=1/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-71-81-89-97-105-117(131)116(104-96-88-80-74-73-78-86-94-102-114-108-112(114)100-92-84-76-68-63-59-55-40-36-32-28-24-20-16-12-8-4)128(140)142-110-120-122(134)124(136)126(138)130(144-120)145-129-125(137)123(135)121(133)119(143-129)109-141-127(139)115(103-95-87-79-70-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-72-66-69-77-85-93-101-113-107-111(113)99-91-83-75-67-62-58-54-39-35-31-27-23-19-15-11-7-3/h111-126,129-138H,5-110H2,1-4H3","InChIKey":"DJUMKUNMJWRLAX-UHFFFAOYNA-N","Average Mass":2053.415,"Monoisotopic Mass":2051.87998}
{"CAS":"174022-42-5","Substance Name":"Bevirimat","IUPAC Name":"3beta-[(3-Carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid","Molecular Formula":"C36H56O6","SMILES":"[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@@H]3CC[C@@]12C)C(O)=O)C(C)=C","InChI":"InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1","InChIKey":"YJEJKUQEXFSVCJ-WRFMNRASSA-N","Average Mass":584.838,"Monoisotopic Mass":584.40769}
{"CAS":"10277-44-8","Substance Name":"Praseodymium sulfate","IUPAC Name":"Praseodymium sulfate (2/3)","Molecular Formula":"O12Pr2S3","SMILES":"[Pr+3].[Pr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/3H2O4S.2Pr/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6","InChIKey":"HWZAHTVZMSRSJE-UHFFFAOYSA-H","Average Mass":569.98,"Monoisotopic Mass":569.67051}
{"CAS":"1053-73-2","Substance Name":"Adenosine 3'-phosphate-5'-phosphate","IUPAC Name":"Adenosine 3',5'-bis(dihydrogen phosphate)","Molecular Formula":"C10H15N5O10P2","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O","InChI":"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1","InChIKey":"WHTCPDAXWFLDIH-KQYNXXCUSA-N","Average Mass":427.203,"Monoisotopic Mass":427.02942}
{"CAS":"1312-42-1","Substance Name":"Indium selenide","Molecular Formula":"InSe","InChI":"InChI=1S/In.Se","InChIKey":"NMHFBDQVKIZULJ-UHFFFAOYSA-N","Average Mass":193.789,"Monoisotopic Mass":194.8204}
{"CAS":"616202-92-7","Substance Name":"Lorcaserin","IUPAC Name":"(1R)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine","Molecular Formula":"C11H14ClN","SMILES":"C[C@H]1CNCCC2=CC=C(Cl)C=C12","InChI":"InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1","InChIKey":"XTTZERNUQAFMOF-QMMMGPOBSA-N","Average Mass":195.69,"Monoisotopic Mass":195.08148}
{"CAS":"108-39-4","Substance Name":"m-Cresol","IUPAC Name":"3-Methylphenol","Molecular Formula":"C7H8O","SMILES":"CC1=CC(O)=CC=C1","InChI":"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChIKey":"RLSSMJSEOOYNOY-UHFFFAOYSA-N","Average Mass":108.14,"Monoisotopic Mass":108.05751}
{"CAS":"13465-43-5","Substance Name":"Rhodium(3+) nitrate--water (1/3/2)","IUPAC Name":"Rhodium(3+) nitrate--water (1/3/2)","Molecular Formula":"H4N3O11Rh","SMILES":"O.O.[Rh+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/3NO3.2H2O.Rh/c3*2-1(3)4;;;/h;;;2*1H2;/q3*-1;;;+3","InChIKey":"SULCFFJNLVZXGH-UHFFFAOYSA-N","Average Mass":324.948,"Monoisotopic Mass":324.89008}
{"CAS":"123-33-1","Substance Name":"Maleic hydrazide","IUPAC Name":"1,2-Dihydropyridazine-3,6-dione","Molecular Formula":"C4H4N2O2","SMILES":"O=C1NNC(=O)C=C1","InChI":"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","InChIKey":"BGRDGMRNKXEXQD-UHFFFAOYSA-N","Average Mass":112.088,"Monoisotopic Mass":112.02728}
{"CAS":"4085-31-8","Substance Name":"Piperaquine","IUPAC Name":"4,4'-[Propane-1,3-diyldi(piperazine-4,1-diyl)]bis(7-chloroquinoline)","Molecular Formula":"C29H32Cl2N6","SMILES":"ClC1=CC2=NC=CC(N3CCN(CCCN4CCN(CC4)C4=C5C=CC(Cl)=CC5=NC=C4)CC3)=C2C=C1","InChI":"InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2","InChIKey":"UCRHFBCYFMIWHC-UHFFFAOYSA-N","Average Mass":535.52,"Monoisotopic Mass":534.20655}
{"CAS":"2026-48-4","Substance Name":"(+)-Valinol","IUPAC Name":"(2S)-2-Amino-3-methylbutan-1-ol","Molecular Formula":"C5H13NO","SMILES":"CC(C)[C@H](N)CO","InChI":"InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1","InChIKey":"NWYYWIJOWOLJNR-RXMQYKEDSA-N","Average Mass":103.165,"Monoisotopic Mass":103.09971}
{"CAS":"13465-84-4","Substance Name":"Silane, tetraiodo-","IUPAC Name":"Tetraiodosilane","Molecular Formula":"I4Si","SMILES":"I[Si](I)(I)I","InChI":"InChI=1S/I4Si/c1-5(2,3)4","InChIKey":"CFTHARXEQHJSEH-UHFFFAOYSA-N","Average Mass":535.703,"Monoisotopic Mass":535.59481}
{"CAS":"99529-31-4","Substance Name":"Caldarchaeol","IUPAC Name":"(7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-Hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontane-2,38-diyl)dimethanol","Molecular Formula":"C86H172O6","SMILES":"CC1CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1","InChI":"InChI=1/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3","InChIKey":"VMHUDYKDOMRJOK-UHFFFAOYSA-N","Average Mass":1302.316,"Monoisotopic Mass":1301.31539}
{"CAS":"146-48-5","Substance Name":"Yohimbine","IUPAC Name":"Methyl 17alpha-hydroxyyohimban-16alpha-carboxylate","Molecular Formula":"C21H26N2O3","SMILES":"[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2","InChI":"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1","InChIKey":"BLGXFZZNTVWLAY-SCYLSFHTSA-N","Average Mass":354.45,"Monoisotopic Mass":354.19434}
{"CAS":"102-97-6","Substance Name":"Benzenemethanamine, N-(1-methylethyl)-","IUPAC Name":"N-Benzylpropan-2-amine","Molecular Formula":"C10H15N","SMILES":"CC(C)NCC1=CC=CC=C1","InChI":"InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3","InChIKey":"LYBKPDDZTNUNNM-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"21420-58-6","Substance Name":"Baeocystin","IUPAC Name":"3-[2-(Methylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate","Molecular Formula":"C11H15N2O4P","SMILES":"CNCCC1=CNC2=C1C(OP(O)(O)=O)=CC=C2","InChI":"InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)","InChIKey":"WTPBXXCVZZZXKR-UHFFFAOYSA-N","Average Mass":270.225,"Monoisotopic Mass":270.07694}
{"CAS":"3862-25-7","Substance Name":"7alpha-Hydroxy-4-cholesten-3-one","IUPAC Name":"7alpha-Hydroxycholest-4-en-3-one","Molecular Formula":"C27H44O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1","InChIKey":"IOIZWEJGGCZDOL-RQDYSCIWSA-N","Average Mass":400.647,"Monoisotopic Mass":400.33413}
{"CAS":"484-17-3","Substance Name":"9-Phenanthrol","IUPAC Name":"Phenanthren-9-ol","Molecular Formula":"C14H10O","SMILES":"OC1=CC2=C(C=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H","InChIKey":"DZKIUEHLEXLYKM-UHFFFAOYSA-N","Average Mass":194.233,"Monoisotopic Mass":194.07316}
{"CAS":"76-42-6","Substance Name":"Oxycodone","IUPAC Name":"14-Hydroxy-3-methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C18H21NO4","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1(O)CCC2=O","InChI":"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1","InChIKey":"BRUQQQPBMZOVGD-XFKAJCMBSA-N","Average Mass":315.369,"Monoisotopic Mass":315.14706}
{"CAS":"40339-35-3","Substance Name":"1-[(1E)-2-Phenyldiazenyl]-2-naphthalenol","IUPAC Name":"1-[(E)-Phenyldiazenyl]naphthalen-2-ol","Molecular Formula":"C16H12N2O","SMILES":"OC1=CC=C2C=CC=CC2=C1\\N=N\\C1=CC=CC=C1","InChI":"InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+","InChIKey":"MRQIXHXHHPWVIL-ISLYRVAYSA-N","Average Mass":248.285,"Monoisotopic Mass":248.09496}
{"CAS":"598-14-1","Substance Name":"Ethyldichloroarsine","IUPAC Name":"Ethylarsonous dichloride","Molecular Formula":"C2H5AsCl2","SMILES":"CC[As](Cl)Cl","InChI":"InChI=1S/C2H5AsCl2/c1-2-3(4)5/h2H2,1H3","InChIKey":"LQSFEOMOHFPNEB-UHFFFAOYSA-N","Average Mass":174.88,"Monoisotopic Mass":173.89843}
{"CAS":"619294-37-0","Substance Name":"3-[(4-Methyl-1-naphthyl)methyl]-1-pentyl-1H-indole","Molecular Formula":"C25H27N","SMILES":"CCCCCN1C=C(CC2=CC=C(C)C3=C2C=CC=C3)C2=C1C=CC=C2","InChI":"InChI=1S/C25H27N/c1-3-4-9-16-26-18-21(24-12-7-8-13-25(24)26)17-20-15-14-19(2)22-10-5-6-11-23(20)22/h5-8,10-15,18H,3-4,9,16-17H2,1-2H3","InChIKey":"FSOLXFPDIJJWBM-UHFFFAOYSA-N","Average Mass":341.498,"Monoisotopic Mass":341.21435}
{"CAS":"34662-67-4","Substance Name":"Cotriptyline [INN:DCF]","IUPAC Name":"1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-3-(dimethylamino)propan-2-one","Molecular Formula":"C20H21NO","SMILES":"CN(C)CC(=O)C=C1C2=CC=CC=C2CCC2=CC=CC=C12","InChI":"InChI=1S/C20H21NO/c1-21(2)14-17(22)13-20-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,13H,11-12,14H2,1-2H3","InChIKey":"DRNINDKQWDOFMO-UHFFFAOYSA-N","Average Mass":291.394,"Monoisotopic Mass":291.16231}
{"CAS":"106941-25-7","Substance Name":"Adefovir","IUPAC Name":"{[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid","Molecular Formula":"C8H12N5O4P","SMILES":"NC1=NC=NC2=C1N=CN2CCOCP(O)(O)=O","InChI":"InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)","InChIKey":"SUPKOOSCJHTBAH-UHFFFAOYSA-N","Average Mass":273.189,"Monoisotopic Mass":273.06269}
{"CAS":"149647-78-9","Substance Name":"Vorinostat","IUPAC Name":"N~1~-Hydroxy-N~8~-phenyloctanediamide","Molecular Formula":"C14H20N2O3","SMILES":"ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1","InChI":"InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)","InChIKey":"WAEXFXRVDQXREF-UHFFFAOYSA-N","Average Mass":264.325,"Monoisotopic Mass":264.14739}
{"CAS":"180064-38-4","Substance Name":"Minodronic acid","IUPAC Name":"[1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid)","Molecular Formula":"C9H12N2O7P2","SMILES":"OC(CC1=CN=C2C=CC=CN12)(P(O)(O)=O)P(O)(O)=O","InChI":"InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)","InChIKey":"VMMKGHQPQIEGSQ-UHFFFAOYSA-N","Average Mass":322.15,"Monoisotopic Mass":322.01198}
{"CAS":"122-79-2","Substance Name":"Phenyl acetate","IUPAC Name":"Phenyl acetate","Molecular Formula":"C8H8O2","SMILES":"CC(=O)OC1=CC=CC=C1","InChI":"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3","InChIKey":"IPBVNPXQWQGGJP-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"17737-65-4","Substance Name":"Clonixin","IUPAC Name":"2-(3-Chloro-2-methylanilino)pyridine-3-carboxylic acid","Molecular Formula":"C13H11ClN2O2","SMILES":"CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl","InChI":"InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)","InChIKey":"CLOMYZFHNHFSIQ-UHFFFAOYSA-N","Average Mass":262.69,"Monoisotopic Mass":262.05091}
{"CAS":"52042-01-0","Substance Name":"Elfazepam","IUPAC Name":"7-Chloro-1-[2-(ethanesulfonyl)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C19H18ClFN2O3S","SMILES":"CCS(=O)(=O)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F","InChI":"InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3","InChIKey":"BSPSXMXQKZZNFP-UHFFFAOYSA-N","Average Mass":408.87,"Monoisotopic Mass":408.07107}
{"CAS":"1345-16-0","Substance Name":"C.I. Pigment Blue 28"}
{"CAS":"14592-56-4","Substance Name":"Bis(acetonitrile)dichloropalladium","IUPAC Name":"Bis(acetonitrile)(dichlorido)palladium","Molecular Formula":"C4H6Cl2N2Pd","SMILES":"[Cl-].[Cl-].[Pd++].CC#N.CC#N","InChI":"InChI=1S/2C2H3N.2ClH.Pd/c2*1-2-3;;;/h2*1H3;2*1H;/q;;;;+2/p-2","InChIKey":"RBYGDVHOECIAFC-UHFFFAOYSA-L","Average Mass":259.43,"Monoisotopic Mass":257.89428}
{"CAS":"7784-21-6","Substance Name":"Aluminum hydride","IUPAC Name":"Alumane","Molecular Formula":"AlH3","SMILES":"[H][Al]([H])[H]","InChI":"InChI=1S/Al.3H","InChIKey":"AZDRQVAHHNSJOQ-UHFFFAOYSA-N","Average Mass":30.006,"Monoisotopic Mass":30.00501}
{"CAS":"805-84-5","Substance Name":"17-(Acetyloxy)-16-methylenepregna-4,6-diene-3,20-dione","IUPAC Name":"16-Methylidene-3,20-dioxopregna-4,6-dien-17-yl acetate","Molecular Formula":"C24H30O4","SMILES":"[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C24H30O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h6-7,13,19-21H,1,8-12H2,2-5H3/t19-,20+,21+,22+,23+,24+/m1/s1","InChIKey":"UXRDAJMOOGEIAQ-CKOZHMEPSA-N","Average Mass":382.5,"Monoisotopic Mass":382.21441}
{"CAS":"2636-26-2","Substance Name":"Cyanophos","IUPAC Name":"O-(4-Cyanophenyl) O,O-dimethyl phosphorothioate","Molecular Formula":"C9H10NO3PS","SMILES":"COP(=S)(OC)OC1=CC=C(C=C1)C#N","InChI":"InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3","InChIKey":"SCKHCCSZFPSHGR-UHFFFAOYSA-N","Average Mass":243.22,"Monoisotopic Mass":243.0119}
{"CAS":"5289-74-7","Substance Name":"20-Hydroxyecdysone","IUPAC Name":"(22R)-2beta,3beta,14,20,22,25-Hexahydroxy-5beta-cholest-7-en-6-one","Molecular Formula":"C27H44O7","SMILES":"CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1","InChIKey":"NKDFYOWSKOHCCO-YPVLXUMRSA-N","Average Mass":480.642,"Monoisotopic Mass":480.3087}
{"CAS":"74515-25-6","Substance Name":"Laurdan","IUPAC Name":"1-[6-(Dimethylamino)naphthalen-2-yl]dodecan-1-one","Molecular Formula":"C24H35NO","SMILES":"CCCCCCCCCCCC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C","InChI":"InChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-12-13-24(26)22-15-14-21-19-23(25(2)3)17-16-20(21)18-22/h14-19H,4-13H2,1-3H3","InChIKey":"JHDGGIDITFLRJY-UHFFFAOYSA-N","Average Mass":353.55,"Monoisotopic Mass":353.27186}
{"CAS":"2133-34-8","Substance Name":"L-Azetidine-2-carboxylic acid","IUPAC Name":"(2S)-Azetidine-2-carboxylic acid","Molecular Formula":"C4H7NO2","SMILES":"OC(=O)[C@@H]1CCN1","InChI":"InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1","InChIKey":"IADUEWIQBXOCDZ-VKHMYHEASA-N","Average Mass":101.105,"Monoisotopic Mass":101.04768}
{"CAS":"864445-54-5","Substance Name":"JWH-203","IUPAC Name":"2-(2-Chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one","Molecular Formula":"C21H22ClNO","SMILES":"CCCCCN1C=C(C(=O)CC2=CC=CC=C2Cl)C2=CC=CC=C12","InChI":"InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3","InChIKey":"YDINKDBAZJOSLV-UHFFFAOYSA-N","Average Mass":339.86,"Monoisotopic Mass":339.13899}
{"CAS":"330645-87-9","Substance Name":"1-[Bis(dimethylamino)methylene]-5-chloro-1H-benzotriazolium 3-oxide hexafluorophosphate(1-) (1:1)","IUPAC Name":"1-[Bis(dimethylamino)methylidene]-5-chloro-3-oxo-1H-1,2,3lambda~5~-benzotriazol-1-ium hexafluoridophosphate(1-)","Molecular Formula":"C11H15ClF6N5OP","SMILES":"F[P-](F)(F)(F)(F)F.CN(C)C(N(C)C)=[N+]1N=N(=O)C2=CC(Cl)=CC=C12","InChI":"InChI=1S/C11H15ClN5O.F6P/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1","InChIKey":"AFTGMAUNHUBGAW-UHFFFAOYSA-N","Average Mass":413.69,"Monoisotopic Mass":413.06069}
{"CAS":"452-06-2","Substance Name":"2-Aminopurine","IUPAC Name":"7H-Purin-2-amine","Molecular Formula":"C5H5N5","SMILES":"NC1=NC=C2NC=NC2=N1","InChI":"InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)","InChIKey":"MWBWWFOAEOYUST-UHFFFAOYSA-N","Average Mass":135.13,"Monoisotopic Mass":135.0545}
{"CAS":"18467-77-1","Substance Name":"Diprogulic acid","IUPAC Name":"(3aS,3bR,7aS,8aR)-2,2,5,5-Tetramethyltetrahydro-2H,5H,8aH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxine-8a-carboxylic acid (non-preferred name)","Molecular Formula":"C12H18O7","SMILES":"CC1(C)O[C@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@]2(O1)C(O)=O","InChI":"InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7+,8-,12+/m0/s1","InChIKey":"FWCBATIDXGJRMF-FLNNQWSLSA-N","Average Mass":274.269,"Monoisotopic Mass":274.10525}
{"CAS":"21704-46-1","Substance Name":"S-Ethylisothiuronium diethyl phosphate","IUPAC Name":"Ethyl carbamimidothioate--diethyl hydrogen phosphate (1/1)","Molecular Formula":"C7H19N2O4PS","SMILES":"CCSC(N)=N.CCOP(O)(=O)OCC","InChI":"InChI=1S/C4H11O4P.C3H8N2S/c1-3-7-9(5,6)8-4-2;1-2-6-3(4)5/h3-4H2,1-2H3,(H,5,6);2H2,1H3,(H3,4,5)","InChIKey":"CSYSULGPHGCBQD-UHFFFAOYSA-N","Average Mass":258.27,"Monoisotopic Mass":258.08031}
{"CAS":"274-09-9","Substance Name":"1,3-Benzodioxolane","IUPAC Name":"2H-1,3-Benzodioxole","Molecular Formula":"C7H6O2","SMILES":"C1OC2=CC=CC=C2O1","InChI":"InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2","InChIKey":"FTNJQNQLEGKTGD-UHFFFAOYSA-N","Average Mass":122.123,"Monoisotopic Mass":122.03678}
{"CAS":"13455-36-2","Substance Name":"Cobalt orthophosphate (Co3(PO4)2)","IUPAC Name":"Cobalt(2+) phosphate (3/2)","Molecular Formula":"Co3O8P2","SMILES":"[Co++].[Co++].[Co++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/3Co.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6","InChIKey":"ZBDSFTZNNQNSQM-UHFFFAOYSA-H","Average Mass":366.739,"Monoisotopic Mass":366.70642}
{"CAS":"3565-72-8","Substance Name":"Embramine","IUPAC Name":"2-[1-(4-Bromophenyl)-1-phenylethoxy]-N,N-dimethylethan-1-amine","Molecular Formula":"C18H22BrNO","SMILES":"CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C18H22BrNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3","InChIKey":"URSRSKSNFPUKGH-UHFFFAOYSA-N","Average Mass":348.284,"Monoisotopic Mass":347.08848}
{"CAS":"83-69-2","Substance Name":"Vitamin K7","IUPAC Name":"4-Amino-3-methylnaphthalen-1-ol","Molecular Formula":"C11H11NO","SMILES":"CC1=C(N)C2=CC=CC=C2C(O)=C1","InChI":"InChI=1S/C11H11NO/c1-7-6-10(13)8-4-2-3-5-9(8)11(7)12/h2-6,13H,12H2,1H3","InChIKey":"YJRCNAAPGQBVFS-UHFFFAOYSA-N","Average Mass":173.215,"Monoisotopic Mass":173.08406}
{"CAS":"90808-12-1","Substance Name":"Divaplon","IUPAC Name":"(6-Ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)(phenyl)methanone","Molecular Formula":"C17H17N3O2","SMILES":"CCC1=C(C)N2C=C(N=C2N=C1OC)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3","InChIKey":"NRJVHCSYLGLURI-UHFFFAOYSA-N","Average Mass":295.342,"Monoisotopic Mass":295.13208}
{"CAS":"38136-70-8","Substance Name":"1-Hydroxy-3-[(1H-indol-3-yl)methyl]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one","IUPAC Name":"(3S,8aS)-1-Hydroxy-3-[(1H-indol-3-yl)methyl]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one","Molecular Formula":"C16H17N3O2","SMILES":"[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CNC3=CC=CC=C13)N=C2O","InChI":"InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1","InChIKey":"RYFZBPVMVYTEKZ-KBPBESRZSA-N","Average Mass":283.331,"Monoisotopic Mass":283.13208}
{"CAS":"12041-54-2","Substance Name":"Aluminium dodecaboride","IUPAC Name":"Aluminium--borane (1/12)","Molecular Formula":"AlB12H36","SMILES":"B.B.B.B.B.B.B.B.B.B.B.B.[AlH3]","InChI":"InChI=1S/Al.12BH3/h;12*1H3","InChIKey":"ZNVUBYIFYRMPTJ-UHFFFAOYSA-N","Average Mass":192.99,"Monoisotopic Mass":195.3749}
{"CAS":"63208-82-2","Substance Name":"Pifithrin-alpha","IUPAC Name":"2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl)-1-(4-methylphenyl)ethan-1-one--hydrogen bromide (1/1)","Molecular Formula":"C16H19BrN2OS","SMILES":"Br.CC1=CC=C(C=C1)C(=O)CN1C(=N)SC2=C1CCCC2","InChI":"InChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H","InChIKey":"HAGVCKULCLQGRF-UHFFFAOYSA-N","Average Mass":367.31,"Monoisotopic Mass":366.04015}
{"CAS":"81335-37-7","Substance Name":"Imazaquin","IUPAC Name":"2-[4-Methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid","Molecular Formula":"C17H17N3O3","SMILES":"CC(C)C1(C)N=C(NC1=O)C1=NC2=C(C=CC=C2)C=C1C(O)=O","InChI":"InChI=1/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)","InChIKey":"CABMTIJINOIHOD-UHFFFAOYSA-N","Average Mass":311.341,"Monoisotopic Mass":311.12699}
{"CAS":"NOCAS_894082","Substance Name":"Ipratropium bromide/salbutamol"}
{"CAS":"86479-06-3","Substance Name":"Hexaflumuron","IUPAC Name":"N-{[3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl}-2,6-difluorobenzamide","Molecular Formula":"C16H8Cl2F6N2O3","SMILES":"FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl","InChI":"InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)","InChIKey":"RGNPBRKPHBKNKX-UHFFFAOYSA-N","Average Mass":461.14,"Monoisotopic Mass":459.98162}
{"CAS":"465-28-1","Substance Name":"(+)-Carotol","IUPAC Name":"(3R,3aS,8aR)-6,8a-Dimethyl-3-(propan-2-yl)-2,3,4,5,8,8a-hexahydroazulen-3a(1H)-ol","Molecular Formula":"C15H26O","SMILES":"CC(C)[C@H]1CC[C@]2(C)CC=C(C)CC[C@]12O","InChI":"InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1","InChIKey":"XZYQCFABZDVOPN-ILXRZTDVSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"506-50-3","Substance Name":"Triacontanoic acid","IUPAC Name":"Triacontanoic acid","Molecular Formula":"C30H60O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)","InChIKey":"VHOCUJPBKOZGJD-UHFFFAOYSA-N","Average Mass":452.808,"Monoisotopic Mass":452.45933}
{"CAS":"547-66-0","Substance Name":"Magnesium, [ethanedioato(2-)-.kappa.O1,.kappa.O2]-","IUPAC Name":"Magnesium ethanedioate","Molecular Formula":"C2MgO4","SMILES":"[Mg++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Mg/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"UHNWOJJPXCYKCG-UHFFFAOYSA-L","Average Mass":112.323,"Monoisotopic Mass":111.9647}
{"CAS":"145-12-0","Substance Name":"Oxymesterone","IUPAC Name":"4,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one","Molecular Formula":"C20H30O3","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1","InChIKey":"RXXBBHGCAXVBES-XMUHMHRVSA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"64318-79-2","Substance Name":"Gemeprost","IUPAC Name":"Methyl (2E,13E,15R)-11alpha,15-dihydroxy-16,16-dimethyl-9-oxoprosta-2,13-dien-1-oate","Molecular Formula":"C23H38O5","SMILES":"CCCCC(C)(C)[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\\C=C\\C(=O)OC","InChI":"InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1","InChIKey":"KYBOHGVERHWSSV-VNIVIJDLSA-N","Average Mass":394.552,"Monoisotopic Mass":394.27192}
{"CAS":"24167-76-8","Substance Name":"Sodium phosphide"}
{"CAS":"NOCAS_1020094","Substance Name":"Ro 3-0419","IUPAC Name":"Diethyl quinolin-3-yl phosphate","Molecular Formula":"C13H16NO4P","SMILES":"CCOP(=O)(OCC)OC1=CC2=CC=CC=C2N=C1","InChI":"InChI=1S/C13H16NO4P/c1-3-16-19(15,17-4-2)18-12-9-11-7-5-6-8-13(11)14-10-12/h5-10H,3-4H2,1-2H3","InChIKey":"LHRQAYKGKTYZRY-UHFFFAOYSA-N","Average Mass":281.248,"Monoisotopic Mass":281.0817}
{"CAS":"148-01-6","Substance Name":"Zoalene","IUPAC Name":"2-Methyl-3,5-dinitrobenzamide","Molecular Formula":"C8H7N3O5","SMILES":"CC1=C(C=C(C=C1C(N)=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)","InChIKey":"ZEFNOZRLAWVAQF-UHFFFAOYSA-N","Average Mass":225.16,"Monoisotopic Mass":225.03857}
{"CAS":"34089-81-1","Substance Name":"Sodium ferric gluconate complex","Molecular Formula":"C6H11FeNaO7","SMILES":"[Na+].[Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/C6H12O7.Fe.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2-5,7-11H,1H2,(H,12,13);;/q;+3;+1/p-1/t2-,3-,4+,5-;;/m1../s1","InChIKey":"PKNUOQOQWGOWBO-ZBHRUSISSA-M","Average Mass":273.98,"Monoisotopic Mass":273.97354}
{"CAS":"83-48-7","Substance Name":"Stigmasterol","IUPAC Name":"(22E)-Stigmasta-5,22-dien-3beta-ol","Molecular Formula":"C29H48O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@@H](CC)C(C)C","InChI":"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1","InChIKey":"HCXVJBMSMIARIN-PHZDYDNGSA-N","Average Mass":412.702,"Monoisotopic Mass":412.37052}
{"CAS":"19916-73-5","Substance Name":"O(6)-Benzylguanine","IUPAC Name":"6-(Benzyloxy)-7H-purin-2-amine","Molecular Formula":"C12H11N5O","SMILES":"NC1=NC2=C(NC=N2)C(OCC2=CC=CC=C2)=N1","InChI":"InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)","InChIKey":"KRWMERLEINMZFT-UHFFFAOYSA-N","Average Mass":241.254,"Monoisotopic Mass":241.09636}
{"CAS":"51-24-1","Substance Name":"Tiratricol","IUPAC Name":"[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid","Molecular Formula":"C14H9I3O4","SMILES":"OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1","InChI":"InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)","InChIKey":"UOWZUVNAGUAEQC-UHFFFAOYSA-N","Average Mass":621.935,"Monoisotopic Mass":621.76349}
{"CAS":"6915-15-7","Substance Name":"Malic acid","IUPAC Name":"2-Hydroxybutanedioic acid","Molecular Formula":"C4H6O5","SMILES":"OC(CC(O)=O)C(O)=O","InChI":"InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","InChIKey":"BJEPYKJPYRNKOW-UHFFFAOYSA-N","Average Mass":134.087,"Monoisotopic Mass":134.02152}
{"CAS":"96-33-3","Substance Name":"Methyl acrylate","IUPAC Name":"Methyl prop-2-enoate","Molecular Formula":"C4H6O2","SMILES":"COC(=O)C=C","InChI":"InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3","InChIKey":"BAPJBEWLBFYGME-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"116-14-3","Substance Name":"Tetrafluoroethylene","IUPAC Name":"Tetrafluoroethene","Molecular Formula":"C2F4","SMILES":"FC(F)=C(F)F","InChI":"InChI=1S/C2F4/c3-1(4)2(5)6","InChIKey":"BFKJFAAPBSQJPD-UHFFFAOYSA-N","Average Mass":100.016,"Monoisotopic Mass":99.99361}
{"CAS":"77-98-5","Substance Name":"Tetraethylammonium hydroxide","IUPAC Name":"N,N,N-Triethylethanaminium hydroxide","Molecular Formula":"C8H21NO","SMILES":"[OH-].CC[N+](CC)(CC)CC","InChI":"InChI=1S/C8H20N.H2O/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H2/q+1;/p-1","InChIKey":"LRGJRHZIDJQFCL-UHFFFAOYSA-M","Average Mass":147.262,"Monoisotopic Mass":147.16231}
{"CAS":"1205548-04-4","Substance Name":"Eutropoflavin","Molecular Formula":"C17H15NO4","SMILES":"CN(C)C1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(O)C=C2","InChI":"InChI=1S/C17H15NO4/c1-18(2)11-5-3-10(4-6-11)15-9-14(20)12-7-8-13(19)16(21)17(12)22-15/h3-9,19,21H,1-2H3","InChIKey":"YPAYCZOHGRSGJS-UHFFFAOYSA-N","Average Mass":297.31,"Monoisotopic Mass":297.10011}
{"CAS":"1764-85-8","Substance Name":"Epithiazide","IUPAC Name":"6-Chloro-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C10H11ClF3N3O4S3","SMILES":"NS(=O)(=O)C1=CC2=C(NC(CSCC(F)(F)F)NS2(=O)=O)C=C1Cl","InChI":"InChI=1/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)","InChIKey":"RINBGYCKMGDWPY-UHFFFAOYSA-N","Average Mass":425.84,"Monoisotopic Mass":424.95523}
{"CAS":"65085-01-0","Substance Name":"Cefmenoxime","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H17N9O5S3","SMILES":"CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1","InChI":"InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1","InChIKey":"HJJDBAOLQAWBMH-YCRCPZNHSA-N","Average Mass":511.55,"Monoisotopic Mass":511.05148}
{"CAS":"13842-88-1","Substance Name":"Niobium fluoride (NbF4)","Molecular Formula":"F4Nb","SMILES":"[F-].[F-].[F-].[F-].[Nb+4]","InChI":"InChI=1S/4FH.Nb/h4*1H;/q;;;;+4/p-4","InChIKey":"TUDPVASEPFIHNB-UHFFFAOYSA-J","Average Mass":168.89998,"Monoisotopic Mass":168.89998}
{"CAS":"661-19-8","Substance Name":"1-Docosanol","IUPAC Name":"Docosan-1-ol","Molecular Formula":"C22H46O","SMILES":"CCCCCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3","InChIKey":"NOPFSRXAKWQILS-UHFFFAOYSA-N","Average Mass":326.609,"Monoisotopic Mass":326.35487}
{"CAS":"248281-84-7","Substance Name":"Laquinimod","IUPAC Name":"5-Chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide","Molecular Formula":"C19H17ClN2O3","SMILES":"CCN(C(=O)C1=C(O)C2=C(C=CC=C2Cl)N(C)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3","InChIKey":"GKWPCEFFIHSJOE-UHFFFAOYSA-N","Average Mass":356.81,"Monoisotopic Mass":356.09277}
{"CAS":"4850-09-3","Substance Name":"(-)-Neothiobinupharidine","Molecular Formula":"C30H42N2O2S","SMILES":"[H][C@@]12CC[C@]3(CS[C@@]4(C3)CC[C@@]3([H])[C@H](C)CC[C@]([H])(N3C4)C3=COC=C3)CN1[C@@]([H])(CC[C@H]2C)C1=COC=C1","InChI":"InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29-,30-/m1/s1","InChIKey":"WBMOHCBEBDKSBI-GUUMEGLWSA-N","Average Mass":494.74,"Monoisotopic Mass":494.2967}
{"CAS":"239802-15-4","Substance Name":"Friulimicin B","Molecular Formula":"C59H94N14O19","SMILES":"CC(C)CCCCCCC\\C=C/CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H]2CCCCN2C1=O)[C@H](C)C(O)=O)[C@@H](C)N)C(C)C","InChI":"InChI=1/C59H94N14O19/c1-30(2)19-14-12-10-8-9-11-13-15-22-41(75)65-35(25-40(61)74)52(84)71-49-34(7)64-53(85)39-21-18-24-73(39)57(89)46(31(3)4)69-56(88)48(33(6)60)68-43(77)29-63-50(82)36(26-44(78)79)66-42(76)28-62-51(83)37(27-45(80)81)67-55(87)47(32(5)59(91)92)70-54(86)38-20-16-17-23-72(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H2,61,74)(H,62,83)(H,63,82)(H,64,85)(H,65,75)(H,66,76)(H,67,87)(H,68,77)(H,69,88)(H,70,86)(H,71,84)(H,78,79)(H,80,81)(H,91,92)/b15-13-/t32-,33+,34-,35-,36-,37-,38+,39-,46-,47-,48+,49-/s2","InChIKey":"HVYFVLAUKMGKHL-LNMDJCJINA-N","Average Mass":1303.48,"Monoisotopic Mass":1302.68197}
{"CAS":"1163779-85-8","Substance Name":"Griffithsin"}
{"CAS":"145174-90-9","Substance Name":"Trichodimerol","Molecular Formula":"C28H32O8","SMILES":"[H][C@]12\\C(=C(/O)\\C=C\\C=C\\C)C(=O)[C@@]3(C)[C@@]4([H])\\C(=C(\\O)/C=C/C=C/C)C(=O)[C@]1(C)[C@@]1(O)O[C@]2(C)[C@@]3(O)O[C@@]41C","InChI":"InChI=1S/C28H32O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-14,19-20,29-30,33-34H,1-6H3/b9-7+,10-8+,13-11+,14-12+,17-15-,18-16+/t19-,20+,23-,24-,25+,26+,27+,28-/m1/s1","InChIKey":"OFOUJHGWJJEVMF-JIHTYFLJSA-N","Average Mass":496.556,"Monoisotopic Mass":496.20972}
{"CAS":"1948-82-9","Substance Name":"1-Oxopropane-1,2,3-tricarboxylic acid","IUPAC Name":"1-Oxopropane-1,2,3-tricarboxylic acid","Molecular Formula":"C6H6O7","SMILES":"OC(=O)CC(C(O)=O)C(=O)C(O)=O","InChI":"InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)","InChIKey":"UFSCUAXLTRFIDC-UHFFFAOYSA-N","Average Mass":190.107,"Monoisotopic Mass":190.01135}
{"CAS":"7758-88-5","Substance Name":"Cerium trifluoride","IUPAC Name":"Cerium(3+) trifluoride","Molecular Formula":"CeF3","SMILES":"[F-].[F-].[F-].[Ce+3]","InChI":"InChI=1S/Ce.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"QCCDYNYSHILRDG-UHFFFAOYSA-K","Average Mass":197.111,"Monoisotopic Mass":196.90065}
{"CAS":"1317-33-5","Substance Name":"Molybdenum disulfide","IUPAC Name":"Molybdenum(4+) disulfide","Molecular Formula":"MoS2","SMILES":"[S--].[S--].[Mo+4]","InChI":"InChI=1S/Mo.2S/q+4;2*-2","InChIKey":"CKHDFXHTVVOBGY-UHFFFAOYSA-N","Average Mass":160.07,"Monoisotopic Mass":161.84955}
{"CAS":"4378-36-3","Substance Name":"Fenbutrazate","IUPAC Name":"2-(3-Methyl-2-phenylmorpholin-4-yl)ethyl 2-phenylbutanoate","Molecular Formula":"C23H29NO3","SMILES":"CCC(C(=O)OCCN1CCOC(C1C)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3","InChIKey":"BAQKJENAVQLANS-UHFFFAOYSA-N","Average Mass":367.489,"Monoisotopic Mass":367.21474}
{"CAS":"17590-01-1","Substance Name":"Amphetaminil","IUPAC Name":"Phenyl[(1-phenylpropan-2-yl)amino]acetonitrile","Molecular Formula":"C17H18N2","SMILES":"CC(CC1=CC=CC=C1)NC(C#N)C1=CC=CC=C1","InChI":"InChI=1/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3","InChIKey":"NFHVTCJKAHYEQN-UHFFFAOYSA-N","Average Mass":250.345,"Monoisotopic Mass":250.147}
{"CAS":"61197-73-7","Substance Name":"Loprazolam","IUPAC Name":"(2Z)-6-(2-Chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-1-one","Molecular Formula":"C23H21ClN6O3","SMILES":"CN1CCN(CC1)\\C=C1/N=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(=C3)[N+]([O-])=O)N2C1=O","InChI":"InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-","InChIKey":"UTEFBSAVJNEPTR-RGEXLXHISA-N","Average Mass":464.91,"Monoisotopic Mass":464.13637}
{"CAS":"6569-23-9","Substance Name":"2,3-dihydro-1H-pyrazole","IUPAC Name":"2,3-Dihydro-1H-pyrazole","Molecular Formula":"C3H6N2","SMILES":"C1NNC=C1","InChI":"InChI=1S/C3H6N2/c1-2-4-5-3-1/h1-2,4-5H,3H2","InChIKey":"KEQTWHPMSVAFDA-UHFFFAOYSA-N","Average Mass":70.095,"Monoisotopic Mass":70.0531}
{"CAS":"99694-90-3","Substance Name":"Scholaricine","Molecular Formula":"C20H24N2O4","SMILES":"[H][C@]12C[C@]3([H])C(C(=O)OC)=C4NC5=C(O)C=CC=C5[C@]14CCN2C[C@]3([H])[C@H](C)O","InChI":"InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12+,15-,20+/m0/s1","InChIKey":"GNCUCBQZLQLSOF-KJPXCLDGSA-N","Average Mass":356.422,"Monoisotopic Mass":356.17361}
{"CAS":"3731-59-7","Substance Name":"Moroxydine","IUPAC Name":"N-Carbamimidoylmorpholine-4-carboximidamide","Molecular Formula":"C6H13N5O","SMILES":"NC(=N)NC(=N)N1CCOCC1","InChI":"InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)","InChIKey":"KJHOZAZQWVKILO-UHFFFAOYSA-N","Average Mass":171.204,"Monoisotopic Mass":171.11201}
{"CAS":"464-43-7","Substance Name":"(+)-Borneol","IUPAC Name":"(1R,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol","Molecular Formula":"C10H18O","SMILES":"CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2","InChI":"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1","InChIKey":"DTGKSKDOIYIVQL-WEDXCCLWSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"507-16-4","Substance Name":"Thionyl bromide","IUPAC Name":"Sulfurous dibromide","Molecular Formula":"Br2OS","SMILES":"BrS(Br)=O","InChI":"InChI=1S/Br2OS/c1-4(2)3","InChIKey":"HFRXJVQOXRXOPP-UHFFFAOYSA-N","Average Mass":207.87,"Monoisotopic Mass":205.80366}
{"CAS":"98299-78-6","Substance Name":"Ferujol","IUPAC Name":"8-{[(2E)-3,7-Dimethyloct-2-en-1-yl]oxy}-7-hydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C19H24O4","SMILES":"CC(C)CCC\\C(C)=C\\COC1=C(O)C=CC2=C1OC(=O)C=C2","InChI":"InChI=1S/C19H24O4/c1-13(2)5-4-6-14(3)11-12-22-19-16(20)9-7-15-8-10-17(21)23-18(15)19/h7-11,13,20H,4-6,12H2,1-3H3/b14-11+","InChIKey":"ATKUFZHTQAERBN-SDNWHVSQSA-N","Average Mass":316.397,"Monoisotopic Mass":316.16746}
{"CAS":"82495-67-8","Substance Name":"1,2-BIS(DICHLOROPHOSPHINO)BENZENE","IUPAC Name":"1,2-Phenylenebis(phosphonous dichloride)","Molecular Formula":"C6H4Cl4P2","SMILES":"ClP(Cl)C1=CC=CC=C1P(Cl)Cl","InChI":"InChI=1S/C6H4Cl4P2/c7-11(8)5-3-1-2-4-6(5)12(9)10/h1-4H","InChIKey":"IGYHSFVSIYJSML-UHFFFAOYSA-N","Average Mass":279.85,"Monoisotopic Mass":277.85424}
{"CAS":"518-34-3","Substance Name":"S,S-(+)-Tetrandrine","IUPAC Name":"6,6',7,12-Tetramethoxy-2,2'-dimethyl-1beta-berbaman","Molecular Formula":"C38H42N2O6","SMILES":"[H][C@]12CC3=CC=C(OC4=CC(C[C@]5([H])N(C)CCC6=C5C(OC5=CC1=C(CCN2C)C=C5OC)=C(OC)C(OC)=C6)=CC=C4OC)C=C3","InChI":"InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1","InChIKey":"WVTKBKWTSCPRNU-KYJUHHDHSA-N","Average Mass":622.762,"Monoisotopic Mass":622.30429}
{"CAS":"1882-82-2","Substance Name":"21-Deoxycortisone","IUPAC Name":"17-Hydroxypregn-4-ene-3,11,20-trione","Molecular Formula":"C21H28O4","SMILES":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C","InChI":"InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1","InChIKey":"PUKLDDOGISCFCP-JSQCKWNTSA-N","Average Mass":344.451,"Monoisotopic Mass":344.19876}
{"CAS":"47487-22-9","Substance Name":"9-{2-((alpha-Methylphenethyl)amino)ethyl}acridine","IUPAC Name":"N-[2-(Acridin-9-yl)ethyl]-1-phenylpropan-2-amine","Molecular Formula":"C24H24N2","SMILES":"CC(CC1=CC=CC=C1)NCCC1=C2C=CC=CC2=NC2=CC=CC=C12","InChI":"InChI=1/C24H24N2/c1-18(17-19-9-3-2-4-10-19)25-16-15-20-21-11-5-7-13-23(21)26-24-14-8-6-12-22(20)24/h2-14,18,25H,15-17H2,1H3","InChIKey":"SZSWKYIWACGNDZ-UHFFFAOYSA-N","Average Mass":340.47,"Monoisotopic Mass":340.19395}
{"CAS":"3032-55-1","Substance Name":"Trimethylolethane trinitrate","IUPAC Name":"2-Methyl-2-[(nitrooxy)methyl]propane-1,3-diyl dinitrate","Molecular Formula":"C5H9N3O9","SMILES":"CC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O","InChI":"InChI=1S/C5H9N3O9/c1-5(2-15-6(9)10,3-16-7(11)12)4-17-8(13)14/h2-4H2,1H3","InChIKey":"IPPYBNCEPZCLNI-UHFFFAOYSA-N","Average Mass":255.139,"Monoisotopic Mass":255.03388}
{"CAS":"57536-86-4","Substance Name":"1-(Naphthalen-1-yl)piperazine","IUPAC Name":"1-(Naphthalen-1-yl)piperazine","Molecular Formula":"C14H16N2","SMILES":"C1CN(CCN1)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C14H16N2/c1-2-6-13-12(4-1)5-3-7-14(13)16-10-8-15-9-11-16/h1-7,15H,8-11H2","InChIKey":"VNICFCQJUVFULD-UHFFFAOYSA-N","Average Mass":212.296,"Monoisotopic Mass":212.13135}
{"CAS":"134067-56-4","Substance Name":"(5alpha,17beta)-17-Benzoyl-4-azaandrost-1-en-3-one","IUPAC Name":"(4aR,4bS,6aS,7S,9aS,9bS,11aR)-7-Benzoyl-4a,6a-dimethyl-1,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-2H-indeno[5,4-f]quinolin-2-one","Molecular Formula":"C25H31NO2","SMILES":"[H][C@@]12CC[C@H](C(=O)C3=CC=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C","InChI":"InChI=1S/C25H31NO2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(27)26-21)18(24)9-10-20(24)23(28)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,26,27)/t17-,18-,19-,20+,21+,24-,25+/m0/s1","InChIKey":"ZYTQEOWFSVTRLX-QKONGSNMSA-N","Average Mass":377.528,"Monoisotopic Mass":377.23548}
{"CAS":"1783-84-2","Substance Name":"(8Z,11Z,14Z)-8,11,14-Eicosatrienoic acid","IUPAC Name":"(8Z,11Z,14Z)-Icosa-8,11,14-trienoic acid","Molecular Formula":"C20H34O2","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O","InChI":"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-","InChIKey":"HOBAELRKJCKHQD-QNEBEIHSSA-N","Average Mass":306.49,"Monoisotopic Mass":306.25588}
{"CAS":"64706-54-3","Substance Name":"Bepridil","IUPAC Name":"N-Benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline","Molecular Formula":"C24H34N2O","SMILES":"CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1","InChI":"InChI=1/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3","InChIKey":"UIEATEWHFDRYRU-UHFFFAOYSA-N","Average Mass":366.549,"Monoisotopic Mass":366.26711}
{"CAS":"535974-91-5","Substance Name":"5-Iodoresiniferatoxin","IUPAC Name":"[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-Benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl \n(4-hydroxy-3-iodo-5-methoxyphenyl)acetate","Molecular Formula":"C37H39IO9","SMILES":"[H][C@]12O[C@]3(CC4=CC=CC=C4)O[C@]1(C[C@@H](C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)CC(COC(=O)CC3=CC(OC)=C(O)C(I)=C3)=C[C@@]21[H])C(C)=C","InChI":"InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(39)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/t22-,26+,29-,33-,34-,35-,36-,37-/m1/s1","InChIKey":"TZUJORCXGLGWDV-DZBJMWFRSA-N","Average Mass":754.614,"Monoisotopic Mass":754.16388}
{"CAS":"73467-76-2","Substance Name":"Benzopyrene"}
{"CAS":"19824-59-0","Substance Name":"Pentakis(dimethylamino)tantalum","IUPAC Name":"Pentakis(N-methylmethanaminato)tantalum","Molecular Formula":"C10H30N5Ta","SMILES":"[Ta+5].C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C","InChI":"InChI=1S/5C2H6N.Ta/c5*1-3-2;/h5*1-2H3;/q5*-1;+5","InChIKey":"VSLPMIMVDUOYFW-UHFFFAOYSA-N","Average Mass":401.333,"Monoisotopic Mass":401.19812}
{"CAS":"13241-32-2","Substance Name":"Neoeriocitrin","IUPAC Name":"(2S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C27H32O15","SMILES":"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1","InChIKey":"OBKKEZLIABHSGY-DOYQYKRZSA-N","Average Mass":596.538,"Monoisotopic Mass":596.17412}
{"CAS":"NOCAS_1046575","Substance Name":"Polymethine"}
{"CAS":"142-47-2","Substance Name":"Sodium L-glutamate","IUPAC Name":"Sodium (2S)-2-amino-4-carboxybutanoate","Molecular Formula":"C5H8NNaO4","SMILES":"[Na+].N[C@@H](CCC(O)=O)C([O-])=O","InChI":"InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1","InChIKey":"LPUQAYUQRXPFSQ-DFWYDOINSA-M","Average Mass":169.112,"Monoisotopic Mass":169.0351}
{"CAS":"15690-57-0","Substance Name":"Enclomiphene","IUPAC Name":"2-{4-[(E)-2-Chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine","Molecular Formula":"C26H28ClNO","SMILES":"CCN(CC)CCOC1=CC=C(C=C1)C(=C(\\Cl)C1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+","InChIKey":"GKIRPKYJQBWNGO-OCEACIFDSA-N","Average Mass":405.97,"Monoisotopic Mass":405.18594}
{"CAS":"1088-92-2","Substance Name":"Nifurtoinol","IUPAC Name":"3-(Hydroxymethyl)-1-{(E)-[(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione","Molecular Formula":"C9H8N4O6","SMILES":"OCN1C(=O)CN(\\N=C\\C2=CC=C(O2)[N+]([O-])=O)C1=O","InChI":"InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+","InChIKey":"UIDWQGRXEVDFCA-XCVCLJGOSA-N","Average Mass":268.185,"Monoisotopic Mass":268.04438}
{"CAS":"977-79-7","Substance Name":"Medrogestone","IUPAC Name":"6,17-Dimethylpregna-4,6-diene-3,20-dione","Molecular Formula":"C23H32O2","SMILES":"[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1","InChIKey":"HCFSGRMEEXUOSS-JXEXPEPMSA-N","Average Mass":340.507,"Monoisotopic Mass":340.24023}
{"CAS":"12214-16-3","Substance Name":"Caesium sulfide","IUPAC Name":"Dicaesium sulfide","Molecular Formula":"Cs2S","SMILES":"[S--].[Cs+].[Cs+]","InChI":"InChI=1S/2Cs.S/q2*+1;-2","InChIKey":"QTNDMWXOEPGHBT-UHFFFAOYSA-N","Average Mass":297.87,"Monoisotopic Mass":297.78298}
{"CAS":"2085-33-8","Substance Name":"Aluminium tris(quinolin-8-olate)","Molecular Formula":"C27H18AlN3O3","SMILES":"O([Al](OC1=C2N=CC=CC2=CC=C1)OC1=C2N=CC=CC2=CC=C1)C1=CC=CC2=CC=CN=C12","InChI":"InChI=1S/3C9H7NO.Al/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3","InChIKey":"TVIVIEFSHFOWTE-UHFFFAOYSA-K","Average Mass":459.441,"Monoisotopic Mass":459.11635}
{"CAS":"111555-53-4","Substance Name":"Naltrindole","IUPAC Name":"(4bS,8R,8aS,14bR)-7-(Cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol","Molecular Formula":"C26H26N2O3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CC1=C2NC2=C1C=CC=C2","InChI":"InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1","InChIKey":"WIYUZYBFCWCCQJ-IFKAHUTRSA-N","Average Mass":414.505,"Monoisotopic Mass":414.19434}
{"CAS":"50-69-1","Substance Name":"D-Ribose","IUPAC Name":"D-Ribose","Molecular Formula":"C5H10O5","SMILES":"OC[C@@H](O)[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1","InChIKey":"PYMYPHUHKUWMLA-LMVFSUKVSA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"108-31-6","Substance Name":"2,5-Furandione","IUPAC Name":"Furan-2,5-dione","Molecular Formula":"C4H2O3","SMILES":"O=C1OC(=O)C=C1","InChI":"InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H","InChIKey":"FPYJFEHAWHCUMM-UHFFFAOYSA-N","Average Mass":98.057,"Monoisotopic Mass":98.00039}
{"CAS":"4468-02-4","Substance Name":"Zinc, bis(D-​gluconato-​κO1,​κO2)​-​, (T-​4)​-","IUPAC Name":"Zinc di(D-gluconate)","Molecular Formula":"C12H22O14Zn","SMILES":"[Zn++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1","InChIKey":"WHMDKBIGKVEYHS-IYEMJOQQSA-L","Average Mass":455.67,"Monoisotopic Mass":454.0301}
{"CAS":"178734-41-3","Substance Name":"(+)-Cavicularin","IUPAC Name":"9,10,18,19-Tetrahydro-15,17-(ethanediylidene)-5,8-ethenobenzo[g]naphtho[1,8-bc]oxacyclotetradecine-3,12,21-triol","Molecular Formula":"C28H22O4","SMILES":"OC1=CC=C2C(CCC3=CC=C(OC4=C(O)C=CC5=C4C4=CC2=C(O)C=C4CC5)C=C3)=C1","InChI":"InChI=1S/C28H22O4/c29-20-8-11-22-18(13-20)4-1-16-2-9-21(10-3-16)32-28-25(30)12-7-17-5-6-19-14-26(31)24(22)15-23(19)27(17)28/h2-3,7-15,29-31H,1,4-6H2","InChIKey":"MCFLLKAHGNIXPF-UHFFFAOYSA-N","Average Mass":422.48,"Monoisotopic Mass":422.15181}
{"CAS":"7783-70-2","Substance Name":"Antimony pentafluoride","IUPAC Name":"Pentafluoro-lambda~5~-stibane","Molecular Formula":"F5Sb","SMILES":"F[Sb](F)(F)(F)F","InChI":"InChI=1S/5FH.Sb/h5*1H;/q;;;;;+5/p-5","InChIKey":"VBVBHWZYQGJZLR-UHFFFAOYSA-I","Average Mass":216.752,"Monoisotopic Mass":215.89583}
{"CAS":"94-25-7","Substance Name":"Butyl 4-aminobenzoate","IUPAC Name":"Butyl 4-aminobenzoate","Molecular Formula":"C11H15NO2","SMILES":"CCCCOC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3","InChIKey":"IUWVALYLNVXWKX-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"22788-18-7","Substance Name":"Carboxyphosphamide","Molecular Formula":"C7H15Cl2N2O4P","SMILES":"NP(=O)(OCCC(O)=O)N(CCCl)CCCl","InChI":"InChI=1/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)","InChIKey":"QLAKAJLYYGOZQL-UHFFFAOYNA-N","Average Mass":293.08,"Monoisotopic Mass":292.01465}
{"CAS":"1623-88-7","Substance Name":"5-(Chloromethyl)-2-furaldehyde","IUPAC Name":"5-(Chloromethyl)furan-2-carbaldehyde","Molecular Formula":"C6H5ClO2","SMILES":"ClCC1=CC=C(O1)C=O","InChI":"InChI=1S/C6H5ClO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H,3H2","InChIKey":"KAZRCBVXUOCTIO-UHFFFAOYSA-N","Average Mass":144.55,"Monoisotopic Mass":143.99781}
{"CAS":"5586-73-2","Substance Name":"3,3-Diphenylpropylamine","IUPAC Name":"3,3-Diphenylpropan-1-amine","Molecular Formula":"C15H17N","SMILES":"NCCC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H17N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2","InChIKey":"KISZTEOELCMZPY-UHFFFAOYSA-N","Average Mass":211.308,"Monoisotopic Mass":211.1361}
{"CAS":"NOCAS_1045875","Substance Name":"Lead(IV) hydroxide","Molecular Formula":"H4O4Pb","SMILES":"[OH-].[OH-].[OH-].[OH-].[Pb+4]","InChI":"InChI=1S/4H2O.Pb/h4*1H2;/q;;;;+4/p-4","InChIKey":"CTIKRCLYHOBPCU-UHFFFAOYSA-J","Average Mass":275.2,"Monoisotopic Mass":275.98761}
{"CAS":"66421-47-4","Substance Name":"Mallotusinic acid","Molecular Formula":"C48H32O32","SMILES":"OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC1C3OC(=O)C4=CC(=O)C5(O)OC6=C(C4C5(O)O)C(=CC(O)=C6O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)OC3COC(=O)C1=CC(O)=C(O)C(O)=C21","InChI":"InChI=1/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)","InChIKey":"MWPRJJBXNINUTQ-UHFFFAOYNA-N","Average Mass":1120.752,"Monoisotopic Mass":1120.08767}
{"CAS":"7783-61-1","Substance Name":"Silane, tetrafluoro-","IUPAC Name":"Tetrafluorosilane","Molecular Formula":"F4Si","SMILES":"F[Si](F)(F)F","InChI":"InChI=1S/F4Si/c1-5(2,3)4","InChIKey":"ABTOQLMXBSRXSM-UHFFFAOYSA-N","Average Mass":104.079,"Monoisotopic Mass":103.97054}
{"CAS":"68518-47-8","Substance Name":"3,6-Diamino-10-methylacridin-10-ium chloride--acridine-3,6-diamine (1/1/1)","IUPAC Name":"3,6-Diamino-10-methylacridin-10-ium chloride--acridine-3,6-diamine (1/1/1)","Molecular Formula":"C27H25ClN6","SMILES":"[Cl-].NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1.C[N+]1=C2C=C(N)C=CC2=CC2=C1C=C(N)C=C2","InChI":"InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H","InChIKey":"PEJLNXHANOHNSU-UHFFFAOYSA-N","Average Mass":468.99,"Monoisotopic Mass":468.18292}
{"CAS":"16816-67-4","Substance Name":"Pantethine","IUPAC Name":"(2R,2'R)-N,N'-{Disulfanediylbis[(ethane-2,1-diyl)azanediyl(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide) (non-preferred name)","Molecular Formula":"C22H42N4O8S2","SMILES":"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO","InChI":"InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1","InChIKey":"DJWYOLJPSHDSAL-ROUUACIJSA-N","Average Mass":554.72,"Monoisotopic Mass":554.24441}
{"CAS":"502-44-3","Substance Name":"Caprolactone","IUPAC Name":"Oxepan-2-one","Molecular Formula":"C6H10O2","SMILES":"O=C1CCCCCO1","InChI":"InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2","InChIKey":"PAPBSGBWRJIAAV-UHFFFAOYSA-N","Average Mass":114.144,"Monoisotopic Mass":114.06808}
{"CAS":"182415-09-4","Substance Name":"3-Chloro-4-[4-(3',6'-dihydro[2,4'-bipyridin]-1'(2'H)-yl)butyl]-1,4-benzoxazepin-5(4H)-one","IUPAC Name":"3-Chloro-4-[4-(3',6'-dihydro[2,4'-bipyridin]-1'(2'H)-yl)butyl]-1,4-benzoxazepin-5(4H)-one","Molecular Formula":"C23H24ClN3O2","SMILES":"ClC1=COC2=CC=CC=C2C(=O)N1CCCCN1CCC(=CC1)C1=CC=CC=N1","InChI":"InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2","InChIKey":"URMTUEWUIGOJBW-UHFFFAOYSA-N","Average Mass":409.91,"Monoisotopic Mass":409.15571}
{"CAS":"5703-46-8","Substance Name":"1,2-Dioxane","IUPAC Name":"1,2-Dioxane","Molecular Formula":"C4H8O2","SMILES":"C1CCOOC1","InChI":"InChI=1S/C4H8O2/c1-2-4-6-5-3-1/h1-4H2","InChIKey":"OIXUJRCCNNHWFI-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"9003-18-3","Substance Name":"1,3-Butadiene, polymer with 2-propenenitrile"}
{"CAS":"1344-09-8","Substance Name":"Sodium silicate"}
{"CAS":"10476-95-6","Substance Name":"Methacrolein diacetate","IUPAC Name":"2-Methylprop-1-ene-3,3-diyl diacetate","Molecular Formula":"C8H12O4","SMILES":"CC(=O)OC(OC(C)=O)C(C)=C","InChI":"InChI=1S/C8H12O4/c1-5(2)8(11-6(3)9)12-7(4)10/h8H,1H2,2-4H3","InChIKey":"QFXJBPCTHSTOPE-UHFFFAOYSA-N","Average Mass":172.18,"Monoisotopic Mass":172.07356}
{"CAS":"136-72-1","Substance Name":"Piperic acid","IUPAC Name":"(2E,4E)-5-(2H-1,3-Benzodioxol-5-yl)penta-2,4-dienoic acid","Molecular Formula":"C12H10O4","SMILES":"OC(=O)\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+","InChIKey":"RHBGITBPARBDPH-ZPUQHVIOSA-N","Average Mass":218.208,"Monoisotopic Mass":218.05791}
{"CAS":"26833-87-4","Substance Name":"Omacetaxine mepesuccinate","IUPAC Name":"O~3~-[(2R)-2,6-Dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine","Molecular Formula":"C29H39NO9","SMILES":"COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2C3=C(CCN4CCCC24C=C1OC)C=C1OCOC1=C3","InChI":"InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28?,29-/m1/s1","InChIKey":"HYFHYPWGAURHIV-JCNWCSDUSA-N","Average Mass":545.629,"Monoisotopic Mass":545.26248}
{"CAS":"75695-93-1","Substance Name":"Isradipine","IUPAC Name":"Methyl propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C19H21N3O5","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C","InChI":"InChI=1/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3","InChIKey":"HMJIYCCIJYRONP-UHFFFAOYSA-N","Average Mass":371.393,"Monoisotopic Mass":371.14812}
{"CAS":"105-13-5","Substance Name":"(4-Methoxyphenyl)methanol","IUPAC Name":"(4-Methoxyphenyl)methanol","Molecular Formula":"C8H10O2","SMILES":"COC1=CC=C(CO)C=C1","InChI":"InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3","InChIKey":"MSHFRERJPWKJFX-UHFFFAOYSA-N","Average Mass":138.166,"Monoisotopic Mass":138.06808}
{"CAS":"5610-40-2","Substance Name":"Securinine","IUPAC Name":"(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one","Molecular Formula":"C13H15NO2","SMILES":"O=C1O[C@@]23C[C@@H](C=CC2=C1)N1CCCC[C@H]31","InChI":"InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1","InChIKey":"SWZMSZQQJRKFBP-WZRBSPASSA-N","Average Mass":217.268,"Monoisotopic Mass":217.11028}
{"CAS":"69275-10-1","Substance Name":"Pyroglutamylhistidylglycine","IUPAC Name":"5-Oxo-L-prolyl-L-histidylglycine","Molecular Formula":"C13H17N5O5","SMILES":"OC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1","InChI":"InChI=1S/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6,8-9H,1-3,5H2,(H,14,16)(H,15,22)(H,17,19)(H,18,23)(H,20,21)/t8-,9-/m0/s1","InChIKey":"GVCTYSKUHKXJDZ-IUCAKERBSA-N","Average Mass":323.309,"Monoisotopic Mass":323.12297}
{"CAS":"147666-80-6","Substance Name":"Thunberginol A","IUPAC Name":"3-(3,4-Dihydroxyphenyl)-8-hydroxy-1H-2-benzopyran-1-one","Molecular Formula":"C15H10O5","SMILES":"OC1=CC=CC2=C1C(=O)OC(=C2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H","InChIKey":"WHZXJVJVGGWZQI-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"923-37-5","Substance Name":"N-(Aminocarbonyl)aspartic acid","Molecular Formula":"C5H8N2O5","SMILES":"NC(=O)NC(CC(O)=O)C(O)=O","InChI":"InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)","InChIKey":"HLKXYZVTANABHZ-UHFFFAOYSA-N","Average Mass":176.128,"Monoisotopic Mass":176.04332}
{"CAS":"101-60-0","Substance Name":"21H,23H-Porphine","IUPAC Name":"Porphyrin","Molecular Formula":"C20H14N4","SMILES":"N1C2=CC=C1\\C=C1\\C=CC(\\C=C3/N\\C(\\C=C3)=C/C3=N/C(/C=C3)=C\\2)=N1","InChI":"InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-","InChIKey":"RKCAIXNGYQCCAL-CEVVSZFKSA-N","Average Mass":310.36,"Monoisotopic Mass":310.12185}
{"CAS":"936339-60-5","Substance Name":"(3-(3-(4-(((Pyridin-2-yl)oxy)methyl)benzyl)isoxazol-5-yl)pyridin-2-)amine","Molecular Formula":"C21H18N4O2","SMILES":"NC1=C(C=CC=N1)C1=CC(CC2=CC=C(COC3=CC=CC=N3)C=C2)=NO1","InChI":"InChI=1S/C21H18N4O2/c22-21-18(4-3-11-24-21)19-13-17(25-27-19)12-15-6-8-16(9-7-15)14-26-20-5-1-2-10-23-20/h1-11,13H,12,14H2,(H2,22,24)","InChIKey":"WSEKTEUGRLFBSE-UHFFFAOYSA-N","Average Mass":358.401,"Monoisotopic Mass":358.14298}
{"CAS":"100-97-0","Substance Name":"Methenamine","IUPAC Name":"1,3,5,7-Tetraazatricyclo[3.3.1.1~3,7~]decane","Molecular Formula":"C6H12N4","SMILES":"C1N2CN3CN1CN(C2)C3","InChI":"InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2","InChIKey":"VKYKSIONXSXAKP-UHFFFAOYSA-N","Average Mass":140.19,"Monoisotopic Mass":140.1062}
{"CAS":"265112-64-9","Substance Name":"Methyl (3S,4S)-1-methyl-4-(2-naphthyl)-3-piperidinecarboxylate","IUPAC Name":"Methyl (3S,4S)-1-methyl-4-(naphthalen-2-yl)piperidine-3-carboxylate","Molecular Formula":"C18H21NO2","SMILES":"COC(=O)[C@@H]1CN(C)CC[C@@H]1C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1S/C18H21NO2/c1-19-10-9-16(17(12-19)18(20)21-2)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17H,9-10,12H2,1-2H3/t16-,17-/m1/s1","InChIKey":"HGWWVVYOQKETON-IAGOWNOFSA-N","Average Mass":283.371,"Monoisotopic Mass":283.15723}
{"CAS":"131341-86-1","Substance Name":"Fludioxonil","IUPAC Name":"4-(2,2-Difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile","Molecular Formula":"C12H6F2N2O2","SMILES":"FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N","InChI":"InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H","InChIKey":"MUJOIMFVNIBMKC-UHFFFAOYSA-N","Average Mass":248.189,"Monoisotopic Mass":248.03973}
{"CAS":"1191-94-2","Substance Name":"Cyclobutyne","IUPAC Name":"Cyclobutyne","Molecular Formula":"C4H4","SMILES":"C1CC#C1","InChI":"InChI=1S/C4H4/c1-2-4-3-1/h1-2H2","InChIKey":"DRFGMUMDUXDALH-UHFFFAOYSA-N","Average Mass":52.076,"Monoisotopic Mass":52.0313}
{"CAS":"144625-51-4","Substance Name":"1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester","IUPAC Name":"(1-{2-[(Methanesulfonyl)amino]ethyl}piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate","Molecular Formula":"C19H27N3O4S","SMILES":"CN1C=C(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)C2=CC=CC=C12","InChI":"InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3","InChIKey":"MOZPSIXKYJUTKI-UHFFFAOYSA-N","Average Mass":393.5,"Monoisotopic Mass":393.17223}
{"CAS":"1115-70-4","Substance Name":"Metformin hydrochloride","IUPAC Name":"N,N-Dimethyltriimidodicarbonic diamide--hydrogen chloride (1/1)","Molecular Formula":"C4H12ClN5","SMILES":"Cl.CN(C)C(=N)NC(N)=N","InChI":"InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H","InChIKey":"OETHQSJEHLVLGH-UHFFFAOYSA-N","Average Mass":165.63,"Monoisotopic Mass":165.07812}
{"CAS":"162359-55-9","Substance Name":"Fingolimod","IUPAC Name":"2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol","Molecular Formula":"C19H33NO2","SMILES":"CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1","InChI":"InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3","InChIKey":"KKGQTZUTZRNORY-UHFFFAOYSA-N","Average Mass":307.478,"Monoisotopic Mass":307.25113}
{"CAS":"1303-34-0","Substance Name":"Arsenic sulfide (As2S5)","IUPAC Name":"3-Sulfanylidene-1lambda~5~,3lambda~5~-diarsathiane-1,1,3-trithione","Molecular Formula":"As2S5","SMILES":"S=[As](=S)S[As](=S)=S","InChI":"InChI=1S/As2S5/c3-1(4)7-2(5)6","InChIKey":"AYRZLUSHOXJGKY-UHFFFAOYSA-N","Average Mass":310.14,"Monoisotopic Mass":309.70355}
{"CAS":"289030-99-5","Substance Name":"Oleocanthal","IUPAC Name":"2-(4-Hydroxyphenyl)ethyl (3S,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate","Molecular Formula":"C17H20O5","SMILES":"C\\C=C(\\C=O)[C@@H](CC=O)CC(=O)OCCC1=CC=C(O)C=C1","InChI":"InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/m0/s1","InChIKey":"VPOVFCBNUOUZGG-VAKDEWRISA-N","Average Mass":304.342,"Monoisotopic Mass":304.13107}
{"CAS":"926927-61-9","Substance Name":"VTX-2337","IUPAC Name":"2-Amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide","Molecular Formula":"C28H34N4O2","SMILES":"CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C2=CC=C(C=C2)C(=O)N2CCCC2)N=C(N)C1","InChI":"InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)","InChIKey":"QSPOQCXMGPDIHI-UHFFFAOYSA-N","Average Mass":458.606,"Monoisotopic Mass":458.26818}
{"CAS":"546-06-5","Substance Name":"Conessine","IUPAC Name":"N,N-Dimethylcon-5-enin-3beta-amine","Molecular Formula":"C24H40N2","SMILES":"C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C","InChI":"InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1","InChIKey":"GPLGAQQQNWMVMM-MYAJQUOBSA-N","Average Mass":356.598,"Monoisotopic Mass":356.31915}
{"CAS":"16357-59-8","Substance Name":"2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline","IUPAC Name":"Ethyl 2-ethoxyquinoline-1(2H)-carboxylate","Molecular Formula":"C14H17NO3","SMILES":"CCOC1C=CC2=CC=CC=C2N1C(=O)OCC","InChI":"InChI=1/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3","InChIKey":"GKQLYSROISKDLL-UHFFFAOYSA-N","Average Mass":247.294,"Monoisotopic Mass":247.12084}
{"CAS":"592-57-4","Substance Name":"1,3-Cyclohexadiene","IUPAC Name":"Cyclohexa-1,3-diene","Molecular Formula":"C6H8","SMILES":"C1CC=CC=C1","InChI":"InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2","InChIKey":"MGNZXYYWBUKAII-UHFFFAOYSA-N","Average Mass":80.13,"Monoisotopic Mass":80.0626}
{"CAS":"3416-26-0","Substance Name":"Lidoflazine","IUPAC Name":"2-{4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl}-N-(2,6-dimethylphenyl)acetamide","Molecular Formula":"C30H35F2N3O","SMILES":"CC1=CC=CC(C)=C1NC(=O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1","InChI":"InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)","InChIKey":"ZBIAKUMOEKILTF-UHFFFAOYSA-N","Average Mass":491.627,"Monoisotopic Mass":491.27482}
{"CAS":"86386-73-4","Substance Name":"Fluconazole","IUPAC Name":"2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol","Molecular Formula":"C13H12F2N6O","SMILES":"OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1","InChI":"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2","InChIKey":"RFHAOTPXVQNOHP-UHFFFAOYSA-N","Average Mass":306.277,"Monoisotopic Mass":306.10406}
{"CAS":"2564-83-2","Substance Name":"1-Piperidinyloxy, 2,2,6,6-tetramethyl-","IUPAC Name":"(2,2,6,6-Tetramethylpiperidin-1-yl)oxidanyl","Molecular Formula":"C9H18NO","SMILES":"CC1(C)CCCC(C)(C)N1[O]","InChI":"InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3","InChIKey":"QYTDEUPAUMOIOP-UHFFFAOYSA-N","Average Mass":156.249,"Monoisotopic Mass":156.13884}
{"CAS":"290-97-1","Substance Name":"Pentazine","IUPAC Name":"Pentazine","Molecular Formula":"CHN5","SMILES":"C1=NN=NN=N1","InChI":"InChI=1S/CHN5/c1-2-4-6-5-3-1/h1H","InChIKey":"ALAGDBVXZZADSN-UHFFFAOYSA-N","Average Mass":83.054,"Monoisotopic Mass":83.0232}
{"CAS":"13709-35-8","Substance Name":"Disulfur difluoride","Molecular Formula":"F2S2","SMILES":"FSSF","InChI":"InChI=1S/F2S2/c1-3-4-2","InChIKey":"DKDSFVCSLPKNPV-UHFFFAOYSA-N","Average Mass":102.12,"Monoisotopic Mass":101.94095}
{"CAS":"2429-17-6","Substance Name":"(5alpha,17beta)-17-Methylspiro[androstane-3,3′-[3H]diazirin]-17-ol","IUPAC Name":"(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1,9a,11a-Trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydrospiro[cyclopenta[a]phenanthrene-7,3'-diazirin]-1-ol","Molecular Formula":"C20H32N2O","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3(CC[C@]12C)N=N3","InChI":"InChI=1S/C20H32N2O/c1-17-10-11-20(21-22-20)12-13(17)4-5-14-15(17)6-8-18(2)16(14)7-9-19(18,3)23/h13-16,23H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1","InChIKey":"LMNFACKYKJIJHJ-PHFHYRSDSA-N","Average Mass":316.489,"Monoisotopic Mass":316.25146}
{"CAS":"2712-78-9","Substance Name":"Bis(I,I-trifluoroacetoxy)iodobenzene","IUPAC Name":"Phenyl{bis[(trifluoroacetyl)oxy]}-lambda~3~-iodane","Molecular Formula":"C10H5F6IO4","SMILES":"FC(F)(F)C(=O)O[I](OC(=O)C(F)(F)F)C1=CC=CC=C1","InChI":"InChI=1S/C10H5F6IO4/c11-9(12,13)7(18)20-17(6-4-2-1-3-5-6)21-8(19)10(14,15)16/h1-5H","InChIKey":"PEZNEXFPRSOYPL-UHFFFAOYSA-N","Average Mass":430.041,"Monoisotopic Mass":429.91367}
{"CAS":"64663-39-4","Substance Name":"7-Hydroxyhexahydrocannabinol","IUPAC Name":"(6aR,9R,10aR)-9-(Hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C21H32O3","SMILES":"[H][C@@]1(CO)CC[C@]2([H])[C@@]([H])(C1)C1=C(O)C=C(CCCCC)C=C1OC2(C)C","InChI":"InChI=1S/C21H32O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h11-12,15-17,22-23H,4-10,13H2,1-3H3/t15-,16-,17-/m1/s1","InChIKey":"LXSFNMQURHTPIT-BRWVUGGUSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"380899-24-1","Substance Name":"SB 649868","IUPAC Name":"N-({(2S)-1-[5-(4-Fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl}methyl)-1-benzofuran-4-carboxamide","Molecular Formula":"C26H24FN3O3S","SMILES":"CC1=NC(C(=O)N2CCCC[C@H]2CNC(=O)C2=C3C=COC3=CC=C2)=C(S1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1","InChIKey":"ZJXIUGNEAIHSBI-IBGZPJMESA-N","Average Mass":477.55,"Monoisotopic Mass":477.15224}
{"CAS":"7698-93-3","Substance Name":"17beta-Estradiol hemisuccinate","IUPAC Name":"4-{[3-Hydroxyestra-1,3,5(10)-trien-17beta-yl]oxy}-4-oxobutanoic acid","Molecular Formula":"C22H28O5","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O","InChI":"InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1","InChIKey":"YJPIDPAGJSWWBE-FNIAAEIWSA-N","Average Mass":372.461,"Monoisotopic Mass":372.19367}
{"CAS":"68277-11-2","Substance Name":"5,10,15,22,23,24-Hexahydro-21H-biline","Molecular Formula":"C19H20N4","SMILES":"C(C1=CC=CN1)C1=CC=C(CC2=CC=C(CC3=CC=CN3)N2)N1","InChI":"InChI=1S/C19H20N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,20-23H,11-13H2","InChIKey":"AXMKEYXDFDKKIO-UHFFFAOYSA-N","Average Mass":304.397,"Monoisotopic Mass":304.1688}
{"CAS":"957-56-2","Substance Name":"Fluindione","IUPAC Name":"2-(4-Fluorophenyl)-1H-indene-1,3(2H)-dione","Molecular Formula":"C15H9FO2","SMILES":"FC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H","InChIKey":"NASXCEITKQITLD-UHFFFAOYSA-N","Average Mass":240.233,"Monoisotopic Mass":240.05866}
{"CAS":"14992-58-6","Substance Name":"Dibunic acid","IUPAC Name":"2,6-Di-tert-butylnaphthalene-1-sulfonic acid","Molecular Formula":"C18H24O3S","SMILES":"CC(C)(C)C1=CC=C2C(C=CC(=C2S(O)(=O)=O)C(C)(C)C)=C1","InChI":"InChI=1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)","InChIKey":"WBEBQCINXJDZCX-UHFFFAOYSA-N","Average Mass":320.45,"Monoisotopic Mass":320.14462}
{"CAS":"8007-40-7","Substance Name":"Mustard oil"}
{"CAS":"168828-58-8","Substance Name":"Sutezolid","IUPAC Name":"N-({(5S)-3-[3-Fluoro-4-(thiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide","Molecular Formula":"C16H20FN3O3S","SMILES":"CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCSCC1","InChI":"InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1","InChIKey":"FNDDDNOJWPQCBZ-ZDUSSCGKSA-N","Average Mass":353.41,"Monoisotopic Mass":353.12094}
{"CAS":"689-13-4","Substance Name":"Hadacidin","IUPAC Name":"N-Formyl-N-hydroxyglycine","Molecular Formula":"C3H5NO4","SMILES":"ON(CC(O)=O)C=O","InChI":"InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)","InChIKey":"URJHVPKUWOUENU-UHFFFAOYSA-N","Average Mass":119.076,"Monoisotopic Mass":119.02186}
{"CAS":"70901-60-9","Substance Name":"6,8-Dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one","IUPAC Name":"(3R)-6,8-Dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one","Molecular Formula":"C10H10O4","SMILES":"[H][C@@]1(C)CC2=CC(O)=CC(O)=C2C(=O)O1","InChI":"InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1","InChIKey":"DHLPMLVSBRRUGA-RXMQYKEDSA-N","Average Mass":194.186,"Monoisotopic Mass":194.05791}
{"CAS":"168088-61-7","Substance Name":"Pyribenzoxim","IUPAC Name":"{2,6-Bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl}{[(diphenylmethylidene)amino]oxy}methanone","Molecular Formula":"C32H27N5O8","SMILES":"COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(=O)ON=C(C2=CC=CC=C2)C2=CC=CC=C2)=N1","InChI":"InChI=1S/C32H27N5O8/c1-39-24-18-25(40-2)34-31(33-24)43-22-16-11-17-23(44-32-35-26(41-3)19-27(36-32)42-4)28(22)30(38)45-37-29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3","InChIKey":"OVXMBIVWNJDDSM-UHFFFAOYSA-N","Average Mass":609.595,"Monoisotopic Mass":609.18596}
{"CAS":"280-74-0","Substance Name":"3,7-Diazabicyclo[3.3.1]nonane","IUPAC Name":"3,7-Diazabicyclo[3.3.1]nonane","Molecular Formula":"C7H14N2","SMILES":"C1NCC2CNCC1C2","InChI":"InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2","InChIKey":"PTPQJKANBKHDPM-UHFFFAOYSA-N","Average Mass":126.203,"Monoisotopic Mass":126.1157}
{"CAS":"32267-39-3","Substance Name":"DIVICINE","IUPAC Name":"6-Amino-2-imino-1,2-dihydropyrimidine-4,5-diol","Molecular Formula":"C4H6N4O2","SMILES":"NC1=C(O)C(O)=NC(=N)N1","InChI":"InChI=1S/C4H6N4O2/c5-2-1(9)3(10)8-4(6)7-2/h9H,(H5,5,6,7,8,10)","InChIKey":"ZMWZGZSARWJATP-UHFFFAOYSA-N","Average Mass":142.118,"Monoisotopic Mass":142.04907}
{"CAS":"135768-83-1","Substance Name":"(16alpha,17alpha)-14,21-Cyclo-19-norpregna-1,3,5(10)-triene-3,16,17-triol","IUPAC Name":"14,21-Cyclo-19-norpregna-1,3,5(10)-triene-3,16alpha,17-triol","Molecular Formula":"C20H26O3","SMILES":"[H][C@]12CC[C@]3(C)[C@]4(O)CC[C@]3(C[C@H]4O)[C@]1([H])CCC1=C2C=CC(O)=C1","InChI":"InChI=1S/C20H26O3/c1-18-7-6-15-14-4-3-13(21)10-12(14)2-5-16(15)19(18)8-9-20(18,23)17(22)11-19/h3-4,10,15-17,21-23H,2,5-9,11H2,1H3/t15-,16-,17-,18+,19+,20+/m1/s1","InChIKey":"PAMNOUDFJQSYMD-MUJBESKKSA-N","Average Mass":314.425,"Monoisotopic Mass":314.1882}
{"CAS":"263016-95-1","Substance Name":"4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE","IUPAC Name":"5'-O-[({[(2R,3S)-2,4-Dihydroxy-3-methyl-3-(phosphonooxy)butoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine","Molecular Formula":"C14H26N3O17P3","SMILES":"C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O","InChI":"InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1","InChIKey":"HTJXTKBIUVFUAR-XHIBXCGHSA-N","Average Mass":601.287,"Monoisotopic Mass":601.04751}
{"CAS":"173937-91-2","Substance Name":"Atrasentan","IUPAC Name":"(2S,3S,4R)-4-(2H-1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid","Molecular Formula":"C29H38N2O6","SMILES":"CCCCN(CCCC)C(=O)CN1C[C@H]([C@@H]([C@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m0/s1","InChIKey":"MOTJMGVDPWRKOC-MXSCXNJPSA-N","Average Mass":510.631,"Monoisotopic Mass":510.27299}
{"CAS":"431-03-8","Substance Name":"2,3-Butanedione","IUPAC Name":"Butane-2,3-dione","Molecular Formula":"C4H6O2","SMILES":"CC(=O)C(C)=O","InChI":"InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3","InChIKey":"QSJXEFYPDANLFS-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"34272-51-0","Substance Name":"Histrionicotoxin","IUPAC Name":"(2S,6R,7S,8S)-7-[(1Z)-But-1-en-3-yn-1-yl]-2-[(2Z)-pent-2-en-4-yn-1-yl]-1-azaspiro[5.5]undecan-8-ol","Molecular Formula":"C19H25NO","SMILES":"O[C@H]1CCC[C@]2(CCC[C@@H](C\\C=C/C#C)N2)[C@@H]1\\C=C/C#C","InChI":"InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5-,12-6-/t16-,17-,18+,19-/m1/s1","InChIKey":"JBRYWENFVHQBGY-AFVFYVOOSA-N","Average Mass":283.415,"Monoisotopic Mass":283.19361}
{"CAS":"28028-64-0","Substance Name":"(+)-Germacrene A","Molecular Formula":"C15H24","SMILES":"CC(=C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1","InChI":"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1","InChIKey":"XMRKUJJDDKYUHV-DFSVIBJJSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"75-13-8","Substance Name":"Isocyanic acid","IUPAC Name":"Isocyanic acid","Molecular Formula":"CHNO","SMILES":"N=C=O","InChI":"InChI=1S/CHNO/c2-1-3/h2H","InChIKey":"OWIKHYCFFJSOEH-UHFFFAOYSA-N","Average Mass":43.025,"Monoisotopic Mass":43.00581}
{"CAS":"13693-08-8","Substance Name":"Ruthenium hexafluoride","IUPAC Name":"Ruthenium(6+) hexafluoride","Molecular Formula":"F6Ru","SMILES":"F[Ru](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Ru/h6*1H;/q;;;;;;+6/p-6","InChIKey":"NHWBVRAPBLSUQQ-UHFFFAOYSA-H","Average Mass":215.06,"Monoisotopic Mass":215.89476}
{"CAS":"625820-83-9","Substance Name":"(R)-4'-(1-fluoro-1-methyl-2-(propane-2-sulfonylamino)-ethyl)-biphenyl-4-carboxylic acid methylamide","Molecular Formula":"C20H25FN2O3S","SMILES":"CCCS(=O)(=O)NC[C@@](C)(F)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)NC","InChI":"InChI=1S/C20H25FN2O3S/c1-4-13-27(25,26)23-14-20(2,21)18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(24)22-3/h5-12,23H,4,13-14H2,1-3H3,(H,22,24)/t20-/m1/s1","InChIKey":"OXZHUTUCQYPWGI-HXUWFJFHSA-N","Average Mass":392.49,"Monoisotopic Mass":392.15699}
{"CAS":"5813-64-9","Substance Name":"2,2-Dimethyl-1-propylamine","IUPAC Name":"2,2-Dimethylpropan-1-amine","Molecular Formula":"C5H13N","SMILES":"CC(C)(C)CN","InChI":"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3","InChIKey":"XDIAMRVROCPPBK-UHFFFAOYSA-N","Average Mass":87.166,"Monoisotopic Mass":87.1048}
{"CAS":"7782-65-2","Substance Name":"Germane","IUPAC Name":"Germane","Molecular Formula":"GeH4","SMILES":"[GeH4]","InChI":"InChI=1S/GeH4/h1H4","InChIKey":"QUZPNFFHZPRKJD-UHFFFAOYSA-N","Average Mass":76.662,"Monoisotopic Mass":77.95248}
{"CAS":"10294-34-5","Substance Name":"Boron trichloride","IUPAC Name":"Trichloroborane","Molecular Formula":"BCl3","SMILES":"ClB(Cl)Cl","InChI":"InChI=1S/BCl3/c2-1(3)4","InChIKey":"FAQYAMRNWDIXMY-UHFFFAOYSA-N","Average Mass":117.16,"Monoisotopic Mass":115.91586}
{"CAS":"36357-77-4","Substance Name":"Phosphoramidon","IUPAC Name":"(2S)-2-({(2S)-2-[(Hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phosphoryl)amino]-4-methylpentanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)","Molecular Formula":"C23H34N3O10P","SMILES":"CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O","InChI":"InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1","InChIKey":"ZPHBZEQOLSRPAK-XLCYBJAPSA-N","Average Mass":543.51,"Monoisotopic Mass":543.19818}
{"CAS":"500-12-9","Substance Name":"(5S)-5-Ethenyl-2-oxazolidinethione","Molecular Formula":"C5H7NOS","SMILES":"C=C[C@H]1CNC(=S)O1","InChI":"InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m0/s1","InChIKey":"UZQVYLOFLQICCT-BYPYZUCNSA-N","Average Mass":129.18,"Monoisotopic Mass":129.02483}
{"CAS":"13209-15-9","Substance Name":"alpha,alpha,alpha',alpha'-Tetrabromo-o-xylene","IUPAC Name":"1,2-Bis(dibromomethyl)benzene","Molecular Formula":"C8H6Br4","SMILES":"BrC(Br)C1=C(C=CC=C1)C(Br)Br","InChI":"InChI=1S/C8H6Br4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H","InChIKey":"LNAOKZKISWEZNY-UHFFFAOYSA-N","Average Mass":421.752,"Monoisotopic Mass":417.7203}
{"CAS":"396726-03-7","Substance Name":"(E)-4-Hydroxy-3-methyl-but-2-enyl diphosphate","IUPAC Name":"(2E)-4-Hydroxy-3-methylbut-2-en-1-yl trihydrogenato diphosphate","Molecular Formula":"C5H12O8P2","SMILES":"C\\C(CO)=C/COP(O)(=O)OP(O)(O)=O","InChI":"InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+","InChIKey":"MDSIZRKJVDMQOQ-GORDUTHDSA-N","Average Mass":262.091,"Monoisotopic Mass":262.00074}
{"CAS":"482-18-8","Substance Name":"Ibogaline","IUPAC Name":"12,13-Dimethoxy-5beta-ibogamine","Molecular Formula":"C21H28N2O2","SMILES":"[H][C@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=CC(OC)=C(OC)C=C14)[C@]3([H])C2","InChI":"InChI=1S/C21H28N2O2/c1-4-13-7-12-8-16-20-14(5-6-23(11-12)21(13)16)15-9-18(24-2)19(25-3)10-17(15)22-20/h9-10,12-13,16,21-22H,4-8,11H2,1-3H3/t12-,13+,16+,21+/m1/s1","InChIKey":"VLOWUTVRYMTRJO-HHNICDRHSA-N","Average Mass":340.467,"Monoisotopic Mass":340.21508}
{"CAS":"16469-74-2","Substance Name":"Hydromadinone","Molecular Formula":"C21H29ClO3","SMILES":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H29ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,25H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1","InChIKey":"IMUIZZGKYILUHZ-SCUQKFFVSA-N","Average Mass":364.91,"Monoisotopic Mass":364.18052}
{"CAS":"90293-01-9","Substance Name":"Bifemelane","IUPAC Name":"4-(2-Benzylphenoxy)-N-methylbutan-1-amine","Molecular Formula":"C18H23NO","SMILES":"CNCCCCOC1=C(CC2=CC=CC=C2)C=CC=C1","InChI":"InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3","InChIKey":"QSQQPMHPCBLLGX-UHFFFAOYSA-N","Average Mass":269.388,"Monoisotopic Mass":269.17796}
{"CAS":"33125-97-2","Substance Name":"Etomidate","IUPAC Name":"Ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate","Molecular Formula":"C14H16N2O2","SMILES":"CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1","InChI":"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1","InChIKey":"NPUKDXXFDDZOKR-LLVKDONJSA-N","Average Mass":244.294,"Monoisotopic Mass":244.12118}
{"CAS":"41598-07-6","Substance Name":"Prostaglandin D2","IUPAC Name":"(5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dien-1-oic acid","Molecular Formula":"C20H32O5","SMILES":"CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O","InChI":"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1","InChIKey":"BHMBVRSPMRCCGG-OUTUXVNYSA-N","Average Mass":352.471,"Monoisotopic Mass":352.22497}
{"CAS":"32381-42-3","Substance Name":"(9Z)-11-[(2R,3S)-3-Pentyl-2-oxiranyl]-9-undecenoic acid","IUPAC Name":"(9Z)-11-[(2R,3S)-3-Pentyloxiran-2-yl]undec-9-enoic acid","Molecular Formula":"C18H32O3","SMILES":"CCCCC[C@@H]1O[C@@H]1C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1","InChIKey":"CCPPLLJZDQAOHD-BEBBCNLGSA-N","Average Mass":296.451,"Monoisotopic Mass":296.23514}
{"CAS":"100-01-6","Substance Name":"4-Nitrobenzenamine","IUPAC Name":"4-Nitroaniline","Molecular Formula":"C6H6N2O2","SMILES":"NC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","InChIKey":"TYMLOMAKGOJONV-UHFFFAOYSA-N","Average Mass":138.126,"Monoisotopic Mass":138.04293}
{"CAS":"63718-65-0","Substance Name":"Ammonium nonanoate","IUPAC Name":"Ammonium nonanoate","Molecular Formula":"C9H21NO2","SMILES":"[NH4+].CCCCCCCCC([O-])=O","InChI":"InChI=1S/C9H18O2.H3N/c1-2-3-4-5-6-7-8-9(10)11;/h2-8H2,1H3,(H,10,11);1H3","InChIKey":"KLIDOSBTXDALBI-UHFFFAOYSA-N","Average Mass":175.272,"Monoisotopic Mass":175.15723}
{"CAS":"10101-50-5","Substance Name":"Sodium permanganate","IUPAC Name":"Sodium tetraoxidomanganate(1-)","Molecular Formula":"MnNaO4","SMILES":"[Na+].[O-][Mn](=O)(=O)=O","InChI":"InChI=1S/Mn.Na.4O/q;+1;;;;-1","InChIKey":"WPWYHBSOACXYBB-UHFFFAOYSA-N","Average Mass":141.924,"Monoisotopic Mass":141.90747}
{"CAS":"91917-65-6","Substance Name":"Ro 15-4513","IUPAC Name":"Ethyl 8-azido-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate","Molecular Formula":"C15H14N6O3","SMILES":"CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(=C3)N=[N+]=[N-])N2C=N1","InChI":"InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3","InChIKey":"CFSOJZTUTOQNIA-UHFFFAOYSA-N","Average Mass":326.316,"Monoisotopic Mass":326.11274}
{"CAS":"145514-04-1","Substance Name":"(2R-cis)-4-(2,6-Diamino-9H-purin-9-yl)-1,3-dioxolane-2-methanol","Molecular Formula":"C9H12N6O3","SMILES":"NC1=NC2=C(N=CN2[C@H]2CO[C@@H](CO)O2)C(N)=N1","InChI":"InChI=1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m1/s1","InChIKey":"RLAHNGKRJJEIJL-RFZPGFLSSA-N","Average Mass":252.234,"Monoisotopic Mass":252.09709}
{"CAS":"77518-07-1","Substance Name":"Amiflamine","IUPAC Name":"4-[(2S)-2-Aminopropyl]-N,N,3-trimethylaniline","Molecular Formula":"C12H20N2","SMILES":"C[C@H](N)CC1=C(C)C=C(C=C1)N(C)C","InChI":"InChI=1S/C12H20N2/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13/h5-7,10H,8,13H2,1-4H3/t10-/m0/s1","InChIKey":"HFQMYSHATTXRTC-JTQLQIEISA-N","Average Mass":192.306,"Monoisotopic Mass":192.16265}
{"CAS":"7783-33-7","Substance Name":"Dipotassium tetraiodomercurate","IUPAC Name":"Dipotassium tetraiodidomercurate(2-)","Molecular Formula":"HgI4K2","SMILES":"[K+].[K+].I[Hg--](I)(I)I","InChI":"InChI=1S/Hg.4HI.2K/h;4*1H;;/q+2;;;;;2*+1/p-4","InChIKey":"OPCMAZHMYZRPID-UHFFFAOYSA-J","Average Mass":786.4,"Monoisotopic Mass":787.51594}
{"CAS":"34031-32-8","Substance Name":"Auranofin","IUPAC Name":"(2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-glucopyranosato-kappaS~1~)(triethylphosphane)gold","Molecular Formula":"C20H34AuO9PS","SMILES":"[Au+].CCP(CC)CC.CC(=O)OC[C@H]1O[C@@H]([S-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O","InChI":"InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1","InChIKey":"AUJRCFUBUPVWSZ-XTZHGVARSA-M","Average Mass":678.48,"Monoisotopic Mass":678.13269}
{"CAS":"10421-48-4","Substance Name":"Ferric nitrate","IUPAC Name":"Iron(3+) trinitrate","Molecular Formula":"FeN3O9","SMILES":"[Fe+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Fe.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"VCJMYUPGQJHHFU-UHFFFAOYSA-N","Average Mass":241.857,"Monoisotopic Mass":241.89839}
{"CAS":"13510-44-6","Substance Name":"Silver arsenate (Ag3AsO4)","IUPAC Name":"Trisilver(1+) arsorate","Molecular Formula":"Ag3AsO4","SMILES":"[Ag+].[Ag+].[Ag+].[O-][As]([O-])([O-])=O","InChI":"InChI=1S/3Ag.AsH3O4/c;;;2-1(3,4)5/h;;;(H3,2,3,4,5)/q3*+1;/p-3","InChIKey":"IMGNYAPMSDUASV-UHFFFAOYSA-K","Average Mass":462.522,"Monoisotopic Mass":459.61652}
{"CAS":"127379-23-1","Substance Name":"8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid","IUPAC Name":"8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid","Molecular Formula":"C9H13NO2","SMILES":"CN1C2CCC1C(=CC2)C(O)=O","InChI":"InChI=1/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)","InChIKey":"HZGRVVUQEIBCMS-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"564-25-0","Substance Name":"Doxycycline","IUPAC Name":"(4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C22H24N2O8","SMILES":"[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O","InChI":"InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1","InChIKey":"JBIWCJUYHHGXTC-AKNGSSGZSA-N","Average Mass":444.44,"Monoisotopic Mass":444.15327}
{"CAS":"10108-73-3","Substance Name":"Cerium trinitrate","IUPAC Name":"Cerium(3+) trinitrate","Molecular Formula":"CeN3O9","SMILES":"[Ce+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Ce.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"HSJPMRKMPBAUAU-UHFFFAOYSA-N","Average Mass":326.128,"Monoisotopic Mass":325.86889}
{"CAS":"302-04-5","Substance Name":"Thiocyanate","IUPAC Name":"Thiocyanate","Molecular Formula":"CNS","SMILES":"[S-]C#N","InChI":"InChI=1S/CHNS/c2-1-3/h3H/p-1","InChIKey":"ZMZDMBWJUHKJPS-UHFFFAOYSA-M","Average Mass":58.08,"Monoisotopic Mass":57.97569}
{"CAS":"106-87-6","Substance Name":"4-Vinyl-1-cyclohexene diepoxide","IUPAC Name":"3-(Oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane","Molecular Formula":"C8H12O2","SMILES":"C1OC1C1CCC2OC2C1","InChI":"InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2","InChIKey":"OECTYKWYRCHAKR-UHFFFAOYSA-N","Average Mass":140.182,"Monoisotopic Mass":140.08373}
{"CAS":"37609-25-9","Substance Name":"5-Cyclohexadecen-1-one","IUPAC Name":"Cyclohexadec-5-en-1-one","Molecular Formula":"C16H28O","SMILES":"O=C1CCCCCCCCCCC=CCCC1","InChI":"InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2","InChIKey":"ABRIMXGLNHCLIP-UHFFFAOYSA-N","Average Mass":236.399,"Monoisotopic Mass":236.21402}
{"CAS":"1774-47-6","Substance Name":"Trimethyloxosulphonium iodide","Molecular Formula":"C3H9IOS","SMILES":"[I-].C[S+](C)(C)=O","InChI":"InChI=1S/C3H9OS.HI/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1","InChIKey":"BPLKQGGAXWRFOE-UHFFFAOYSA-M","Average Mass":220.07,"Monoisotopic Mass":219.94188}
{"CAS":"329016-45-7","Substance Name":"CP-615,003","IUPAC Name":"N-{3-Fluoro-4-[2-(propylamino)ethoxy]phenyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide","Molecular Formula":"C20H24FN3O3","SMILES":"CCCNCCOC1=C(F)C=C(NC(=O)C2=CNC3=C2C(=O)CCC3)C=C1","InChI":"InChI=1S/C20H24FN3O3/c1-2-8-22-9-10-27-18-7-6-13(11-15(18)21)24-20(26)14-12-23-16-4-3-5-17(25)19(14)16/h6-7,11-12,22-23H,2-5,8-10H2,1H3,(H,24,26)","InChIKey":"YZHJISPIBWKWGY-UHFFFAOYSA-N","Average Mass":373.428,"Monoisotopic Mass":373.18017}
{"CAS":"NOCAS_1032538","Substance Name":"Oligopetide P11-4","Molecular Formula":"C72H98N20O22","SMILES":"CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O","InChI":"InChI=1S/C72H98N20O22/c1-37(93)82-45(19-26-55(74)95)63(106)85-47(21-28-57(76)97)65(108)84-44(17-10-32-80-72(78)79)62(105)90-51(33-38-11-4-2-5-12-38)69(112)88-50(24-31-60(102)103)68(111)92-53(35-40-36-81-42-16-9-8-15-41(40)42)71(114)89-49(23-30-59(100)101)67(110)91-52(34-39-13-6-3-7-14-39)70(113)87-48(22-29-58(98)99)66(109)86-46(20-27-56(75)96)64(107)83-43(61(77)104)18-25-54(73)94/h2-9,11-16,36,43-53,81H,10,17-35H2,1H3,(H2,73,94)(H2,74,95)(H2,75,96)(H2,76,97)(H2,77,104)(H,82,93)(H,83,107)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,112)(H,89,114)(H,90,105)(H,91,110)(H,92,111)(H,98,99)(H,100,101)(H,102,103)(H4,78,79,80)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1","InChIKey":"SMSPMXWRKWKZBG-ZOOWYRFPSA-N","Average Mass":1595.694,"Monoisotopic Mass":1594.71645}
{"CAS":"16812-54-7","Substance Name":"Nickel sulfide (NiS)","IUPAC Name":"Nickel(2+) sulfide","Molecular Formula":"NiS","SMILES":"[S--].[Ni++]","InChI":"InChI=1S/Ni.S/q+2;-2","InChIKey":"ADGNAMGSVYAHHD-UHFFFAOYSA-N","Average Mass":90.75,"Monoisotopic Mass":89.90741}
{"CAS":"422513-13-1","Substance Name":"Hesperadin","IUPAC Name":"N-[(3Z)-2-Oxo-3-(phenyl{4-[(piperidin-1-yl)methyl]anilino}methylidene)-2,3-dihydro-1H-indol-5-yl]ethanesulfonamide","Molecular Formula":"C29H32N4O3S","SMILES":"CCS(=O)(=O)NC1=CC2=C(NC(=O)\\C2=C(/NC2=CC=C(CN3CCCCC3)C=C2)C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,30,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b28-27-","InChIKey":"GLDSKRNGVVYJAB-DQSJHHFOSA-N","Average Mass":516.66,"Monoisotopic Mass":516.21951}
{"CAS":"83-32-9","Substance Name":"Acenaphthene","IUPAC Name":"1,2-Dihydroacenaphthylene","Molecular Formula":"C12H10","SMILES":"C1CC2=C3C1=CC=CC3=CC=C2","InChI":"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","InChIKey":"CWRYPZZKDGJXCA-UHFFFAOYSA-N","Average Mass":154.212,"Monoisotopic Mass":154.07825}
{"CAS":"13739-02-1","Substance Name":"Diacerein","IUPAC Name":"4,5-Bis(acetyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid","Molecular Formula":"C19H12O8","SMILES":"CC(=O)OC1=CC=CC2=C1C(=O)C1=C(OC(C)=O)C=C(C=C1C2=O)C(O)=O","InChI":"InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)","InChIKey":"TYNLGDBUJLVSMA-UHFFFAOYSA-N","Average Mass":368.297,"Monoisotopic Mass":368.05322}
{"CAS":"7726-95-6","Substance Name":"Bromine","IUPAC Name":"Bromine","Molecular Formula":"Br2","SMILES":"BrBr","InChI":"InChI=1S/Br2/c1-2","InChIKey":"GDTBXPJZTBHREO-UHFFFAOYSA-N","Average Mass":159.808,"Monoisotopic Mass":157.83668}
{"CAS":"NOCAS_1336081","Substance Name":"Tetranitratoaluminate","Molecular Formula":"AlN4O12","SMILES":"[Al+3].[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O","InChI":"InChI=1S/Al.4NO3/c;4*2-1(3)4/q+3;4*-1","InChIKey":"ZORYQVFPUDXHRB-UHFFFAOYSA-N","Average Mass":274.998,"Monoisotopic Mass":274.93336}
{"CAS":"1565-94-2","Substance Name":"Bisphenol A glycidyl methacrylate","IUPAC Name":"{(Propane-2,2-diyl)bis[(4,1-phenylene)oxy]-2-hydroxypropane-3,1-diyl} bis(2-methylprop-2-enoate)","Molecular Formula":"C29H36O8","SMILES":"CC(=C)C(=O)OCC(O)COC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC(O)COC(=O)C(C)=C)C=C1","InChI":"InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3","InChIKey":"AMFGWXWBFGVCKG-UHFFFAOYSA-N","Average Mass":512.599,"Monoisotopic Mass":512.24102}
{"CAS":"173997-05-2","Substance Name":"Nepicastat","IUPAC Name":"5-(Aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-dihydro-2H-imidazole-2-thione","Molecular Formula":"C14H15F2N3S","SMILES":"NCC1=CNC(=S)N1[C@H]1CCC2=C(C1)C=C(F)C=C2F","InChI":"InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1","InChIKey":"YZZVIKDAOTXDEB-JTQLQIEISA-N","Average Mass":295.35,"Monoisotopic Mass":295.09548}
{"CAS":"7646-69-7","Substance Name":"Sodium hydride","IUPAC Name":"Sodium hydride","Molecular Formula":"HNa","SMILES":"[H-].[Na+]","InChI":"InChI=1S/Na.H/q+1;-1","InChIKey":"BZKBCQXYZZXSCO-UHFFFAOYSA-N","Average Mass":23.998,"Monoisotopic Mass":23.99759}
{"CAS":"13265-84-4","Substance Name":"D-(+)-Glucal","IUPAC Name":"1,5-Anhydro-2-deoxy-D-arabino-hex-1-enitol","Molecular Formula":"C6H10O4","SMILES":"OC[C@H]1OC=C[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5-,6+/m1/s1","InChIKey":"YVECGMZCTULTIS-PBXRRBTRSA-N","Average Mass":146.142,"Monoisotopic Mass":146.05791}
{"CAS":"637-69-4","Substance Name":"Benzene, 1-ethenyl-4-methoxy-","IUPAC Name":"1-Ethenyl-4-methoxybenzene","Molecular Formula":"C9H10O","SMILES":"COC1=CC=C(C=C)C=C1","InChI":"InChI=1S/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3","InChIKey":"UAJRSHJHFRVGMG-UHFFFAOYSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"127529-46-8","Substance Name":"Methoxphenidine","Molecular Formula":"C20H25NO","SMILES":"COC1=CC=CC=C1C(CC1=CC=CC=C1)N1CCCCC1","InChI":"InChI=1/C20H25NO/c1-22-20-13-7-6-12-18(20)19(21-14-8-3-9-15-21)16-17-10-4-2-5-11-17/h2,4-7,10-13,19H,3,8-9,14-16H2,1H3","InChIKey":"QXXCUXIRBHSITD-UHFFFAOYNA-N","Average Mass":295.426,"Monoisotopic Mass":295.19361}
{"CAS":"571170-77-9","Substance Name":"Laropiprant","IUPAC Name":"[(3R)-4-[(4-Chlorophenyl)methyl]-7-fluoro-5-(methanesulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid","Molecular Formula":"C21H19ClFNO4S","SMILES":"CS(=O)(=O)C1=CC(F)=CC2=C1N(CC1=CC=C(Cl)C=C1)C1=C2CC[C@@H]1CC(O)=O","InChI":"InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1","InChIKey":"NXFFJDQHYLNEJK-CYBMUJFWSA-N","Average Mass":435.89,"Monoisotopic Mass":435.07074}
{"CAS":"26992-52-9","Substance Name":"Vaginol","Molecular Formula":"C14H14O5","SMILES":"CC(C)(O)[C@H]1OC2=C([C@@H]1O)C1=C(C=C2)C=CC(=O)O1","InChI":"InChI=1S/C14H14O5/c1-14(2,17)13-11(16)10-8(18-13)5-3-7-4-6-9(15)19-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13-/m0/s1","InChIKey":"DQISGWRLCDLKJI-AAEUAGOBSA-N","Average Mass":262.261,"Monoisotopic Mass":262.08412}
{"CAS":"294-41-7","Substance Name":"Cycloundecane","IUPAC Name":"Cycloundecane","Molecular Formula":"C11H22","SMILES":"C1CCCCCCCCCC1","InChI":"InChI=1S/C11H22/c1-2-4-6-8-10-11-9-7-5-3-1/h1-11H2","InChIKey":"KYTNZWVKKKJXFS-UHFFFAOYSA-N","Average Mass":154.297,"Monoisotopic Mass":154.17215}
{"CAS":"23027-91-0","Substance Name":"Physalin A","IUPAC Name":"(1S,2S,6R,6aS,8aR,10aS,10bR,16R,16aS,17R,18aR)-8a,16,17-Trihydroxy-2,6a,10b-trimethyl-3-methylidene-2,3,6,6a,9,10,10a,10b,14,16,16a,17-dodecahydro-8H-1,17:2,6-dimethanonaphtho[1,2-f]furo[3,4-b:2,3-c']\nbisoxocine-4,8,11,19(1H,8aH)-tetrone","Molecular Formula":"C28H30O10","SMILES":"[H][C@@]12C(=O)[C@]3(O)O[C@@]11[C@](O)(CC[C@@]4([H])[C@@]3([H])[C@H](O)C=C3CC=CC(=O)[C@]43C)C(=O)O[C@@]1(C)[C@@]1([H])C[C@]2(C)C(=C)C(=O)O1","InChI":"InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1","InChIKey":"VELDODQHYQSJOF-RPKVKFPNSA-N","Average Mass":526.538,"Monoisotopic Mass":526.1839}
{"CAS":"97-17-6","Substance Name":"Dichlofenthion","IUPAC Name":"O-(2,4-Dichlorophenyl) O,O-diethyl phosphorothioate","Molecular Formula":"C10H13Cl2O3PS","SMILES":"CCOP(=S)(OCC)OC1=CC=C(Cl)C=C1Cl","InChI":"InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3","InChIKey":"WGOWCPGHOCIHBW-UHFFFAOYSA-N","Average Mass":315.14,"Monoisotopic Mass":313.97001}
{"CAS":"14362-44-8","Substance Name":"Iodine, atomic","IUPAC Name":"Iodine","Molecular Formula":"I","SMILES":"[I]","InChI":"InChI=1S/I","InChIKey":"ZCYVEMRRCGMTRW-UHFFFAOYSA-N","Average Mass":126.90447,"Monoisotopic Mass":126.90447}
{"CAS":"3468-11-9","Substance Name":"1H-Isoindole-1,3(2H)-diimine","IUPAC Name":"1H-Isoindole-1,3(2H)-diimine","Molecular Formula":"C8H7N3","SMILES":"N=C1NC(=N)C2=C1C=CC=C2","InChI":"InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)","InChIKey":"RZVCEPSDYHAHLX-UHFFFAOYSA-N","Average Mass":145.165,"Monoisotopic Mass":145.064}
{"CAS":"300-54-9","Substance Name":"(+)-Muscarine","IUPAC Name":"2,5-Anhydro-1,4,6-trideoxy-6-(trimethylazaniumyl)-D-ribo-hexitol","Molecular Formula":"C9H20NO2","SMILES":"C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O","InChI":"InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1","InChIKey":"UQOFGTXDASPNLL-XHNCKOQMSA-N","Average Mass":174.263,"Monoisotopic Mass":174.14885}
{"CAS":"564-35-2","Substance Name":"11-Ketotestosterone","IUPAC Name":"17beta-Hydroxyandrost-4-ene-3,11-dione","Molecular Formula":"C19H26O3","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1","InChIKey":"WTPMRQZHJLJSBO-XQALERBDSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"90182-92-6","Substance Name":"Zacopride","IUPAC Name":"4-Amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methoxybenzamide","Molecular Formula":"C15H20ClN3O2","SMILES":"COC1=CC(N)=C(Cl)C=C1C(=O)NC1CN2CCC1CC2","InChI":"InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)","InChIKey":"FEROPKNOYKURCJ-UHFFFAOYSA-N","Average Mass":309.79,"Monoisotopic Mass":309.12441}
{"CAS":"498-66-8","Substance Name":"Norbornylene","IUPAC Name":"Bicyclo[2.2.1]hept-2-ene","Molecular Formula":"C7H10","SMILES":"C1CC2CC1C=C2","InChI":"InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2","InChIKey":"JFNLZVQOOSMTJK-UHFFFAOYSA-N","Average Mass":94.157,"Monoisotopic Mass":94.07825}
{"CAS":"74863-84-6","Substance Name":"Argatroban","IUPAC Name":"(2R,4R)-4-Methyl-1-[N~2~-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonyl)-L-arginyl]piperidine-2-carboxylic acid","Molecular Formula":"C23H36N6O5S","SMILES":"C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NCC(C)C2","InChI":"InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1","InChIKey":"KXNPVXPOPUZYGB-IOVMHBDKSA-N","Average Mass":508.64,"Monoisotopic Mass":508.24679}
{"CAS":"103890-78-4","Substance Name":"Lacidipine","IUPAC Name":"Diethyl 4-{2-[(1E)-3-tert-butoxy-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C26H33NO6","SMILES":"CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(\\C=C\\C(=O)OC(C)(C)C)C=CC=C1)C(=O)OCC","InChI":"InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+","InChIKey":"GKQPCPXONLDCMU-CCEZHUSRSA-N","Average Mass":455.551,"Monoisotopic Mass":455.23079}
{"CAS":"92642-94-9","Substance Name":"N-[(2,3-Dihydro-1,4-benzoxathiin-2-yl)methyl]-2-(2,6-dimethoxyphenoxy)ethan-1-amine","IUPAC Name":"N-[(2,3-Dihydro-1,4-benzoxathiin-2-yl)methyl]-2-(2,6-dimethoxyphenoxy)ethan-1-amine","Molecular Formula":"C19H23NO4S","SMILES":"COC1=CC=CC(OC)=C1OCCNCC1CSC2=CC=CC=C2O1","InChI":"InChI=1S/C19H23NO4S/c1-21-16-7-5-8-17(22-2)19(16)23-11-10-20-12-14-13-25-18-9-4-3-6-15(18)24-14/h3-9,14,20H,10-13H2,1-2H3","InChIKey":"QAUVAHYHKLRJCQ-UHFFFAOYSA-N","Average Mass":361.46,"Monoisotopic Mass":361.13478}
{"CAS":"155337-52-3","Substance Name":"Methyl (2S,3S)-3-(4-ethylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","IUPAC Name":"Methyl (2S,3S)-3-(4-ethylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C18H25NO2","SMILES":"[H][C@@]1(CC2CCC(N2C)[C@@]1([H])C(=O)OC)C1=CC=C(CC)C=C1","InChI":"InChI=1S/C18H25NO2/c1-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19(14)2)17(15)18(20)21-3/h5-8,14-17H,4,9-11H2,1-3H3/t14?,15-,16?,17+/m1/s1","InChIKey":"UAMCGXVVAUEEEU-MYBQVCMBSA-N","Average Mass":287.403,"Monoisotopic Mass":287.18853}
{"CAS":"7699-45-8","Substance Name":"Zinc bromide","IUPAC Name":"Zinc dibromide","Molecular Formula":"Br2Zn","SMILES":"[Zn++].[Br-].[Br-]","InChI":"InChI=1S/2BrH.Zn/h2*1H;/q;;+2/p-2","InChIKey":"VNDYJBBGRKZCSX-UHFFFAOYSA-L","Average Mass":225.19,"Monoisotopic Mass":221.76582}
{"CAS":"2351142-33-9","Substance Name":"Ortho-fluoroisobutyryl fentanyl","Molecular Formula":"C23H29FN2O","SMILES":"CC(C)C(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=C(F)C=CC=C1","InChI":"InChI=1S/C23H29FN2O/c1-18(2)23(27)26(22-11-7-6-10-21(22)24)20-13-16-25(17-14-20)15-12-19-8-4-3-5-9-19/h3-11,18,20H,12-17H2,1-2H3","InChIKey":"NEWBKHYGTFTPMC-UHFFFAOYSA-N","Average Mass":368.496,"Monoisotopic Mass":368.22639}
{"CAS":"2205-73-4","Substance Name":"Tiomesterone","IUPAC Name":"S,S'-(17-Hydroxy-17-methyl-3-oxo-1alpha,17beta-androst-4-ene-1,7-diyl) diethanethioate ","Molecular Formula":"C24H34O4S2","SMILES":"CC(=O)S[C@@H]1CC2=CC(=O)C[C@H](SC(C)=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12","InChI":"InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1","InChIKey":"YUOZKOLALXNELS-SQVYRKCQSA-N","Average Mass":450.65,"Monoisotopic Mass":450.18985}
{"CAS":"9003-42-3","Substance Name":"2-Propenoic acid, 2-methyl-, ethyl ester, homopolymer"}
{"CAS":"444912-48-5","Substance Name":"AM_1241","IUPAC Name":"(2-Iodo-5-nitrophenyl){1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}methanone","Molecular Formula":"C22H22IN3O3","SMILES":"CN1CCCCC1CN1C=C(C(=O)C2=CC(=CC=C2I)[N+]([O-])=O)C2=C1C=CC=C2","InChI":"InChI=1/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3","InChIKey":"ZUHIXXCLLBMBDW-UHFFFAOYSA-N","Average Mass":503.34,"Monoisotopic Mass":503.07059}
{"CAS":"311-75-1","Substance Name":"[1]Staffane","IUPAC Name":"Bicyclo[1.1.1]pentane","Molecular Formula":"C5H8","SMILES":"C1C2CC1C2","InChI":"InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2","InChIKey":"MKCBRYIXFFGIKN-UHFFFAOYSA-N","Average Mass":68.119,"Monoisotopic Mass":68.0626}
{"CAS":"12069-00-0","Substance Name":"Lead selenide","Molecular Formula":"PbSe","SMILES":"[Se--].[Pb++]","InChI":"InChI=1S/Pb.Se/q+2;-2","InChIKey":"KCGGDCHDBVLBAO-UHFFFAOYSA-N","Average Mass":286.2,"Monoisotopic Mass":287.89317}
{"CAS":"509-71-7","Substance Name":"Diacetyldihydromorphine","IUPAC Name":"17-Methyl-5alpha,6alpha-4,5-epoxymorphinan-3,6-diyl diacetate","Molecular Formula":"C21H25NO5","SMILES":"CN1CC[C@]23[C@H]4OC5=C(OC(C)=O)C=CC(C[C@@H]1[C@@H]2CC[C@@H]4OC(C)=O)=C35","InChI":"InChI=1S/C21H25NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4,6,14-15,17,20H,5,7-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1","InChIKey":"NCXVKLDKUADJPV-PVHGPHFFSA-N","Average Mass":371.433,"Monoisotopic Mass":371.17327}
{"CAS":"246252-04-0","Substance Name":"Lutetium texaphyrin","IUPAC Name":"Bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1~3,6~.1~8,11~.0~14,19~]heptacosa-1,3,5,7,9,11(26),12,14,16\n,18,20,22(25),23-tridecaene-9,24-diyl-kappa~5~N~13~,N~20~,N~25~,N~26~,N~27~]di(propan-1-olato)}lutetium (non-preferred name)","Molecular Formula":"C52H72LuN5O14","SMILES":"[Lu+3].CC([O-])=O.CC([O-])=O.CCC1=C2[N-]C(\\C=C3/N=C(/C=N\\C4=CC(OCCOCCOCCOC)=C(OCCOCCOCCOC)C=C4\\N=C\\C4=N\\C(=C/2)\\C(CCCO)=C4C)C(C)=C3CCCO)=C1CC","InChI":"InChI=1S/C48H66N5O10.2C2H4O2.Lu/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31-,49-43-,50-32+,50-44+;;;","InChIKey":"ZCISRIHHEXSWIR-CXKBNHGASA-L","Average Mass":1166.136,"Monoisotopic Mass":1165.44836}
{"CAS":"17403-07-5","Substance Name":"3-(1-Methylpiperidin-4-yl)-1H-indole","IUPAC Name":"3-(1-Methylpiperidin-4-yl)-1H-indole","Molecular Formula":"C14H18N2","SMILES":"CN1CCC(CC1)C1=CNC2=CC=CC=C12","InChI":"InChI=1S/C14H18N2/c1-16-8-6-11(7-9-16)13-10-15-14-5-3-2-4-12(13)14/h2-5,10-11,15H,6-9H2,1H3","InChIKey":"KYSCKYJNMTUJPA-UHFFFAOYSA-N","Average Mass":214.312,"Monoisotopic Mass":214.147}
{"CAS":"12064-03-8","Substance Name":"Gallium antimonide","Molecular Formula":"GaSb","SMILES":"[Ga+3].[Sb-3]","InChI":"InChI=1S/Ga.Sb/q+3;-3","InChIKey":"KZDZDRWFFHQBTK-UHFFFAOYSA-N","Average Mass":191.483,"Monoisotopic Mass":189.82938}
{"CAS":"882-09-7","Substance Name":"Clofibric acid","IUPAC Name":"2-(4-Chlorophenoxy)-2-methylpropanoic acid","Molecular Formula":"C10H11ClO3","SMILES":"CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O","InChI":"InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)","InChIKey":"TXCGAZHTZHNUAI-UHFFFAOYSA-N","Average Mass":214.65,"Monoisotopic Mass":214.03967}
{"CAS":"NOCAS_1030468","Substance Name":"Luteone (terpenoid)","Molecular Formula":"C23H36O2","SMILES":"CC(=O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C=O","InChI":"InChI=1S/C23H36O2/c1-16-7-10-20-22(5,18(16)9-8-17(2)25)14-11-19-21(3,4)12-6-13-23(19,20)15-24/h15,18-20H,1,6-14H2,2-5H3/t18-,19+,20+,22+,23-/m1/s1","InChIKey":"KSJHEGGDTGLBND-UZCBEENBSA-N","Average Mass":344.539,"Monoisotopic Mass":344.27153}
{"CAS":"13597-72-3","Substance Name":"Phosphoramide","IUPAC Name":"Phosphoric triamide","Molecular Formula":"H6N3OP","SMILES":"NP(N)(N)=O","InChI":"InChI=1S/H6N3OP/c1-5(2,3)4/h(H6,1,2,3,4)","InChIKey":"DMSZORWOGDLWGN-UHFFFAOYSA-N","Average Mass":95.042,"Monoisotopic Mass":95.02485}
{"CAS":"951650-22-9","Substance Name":"NS-11394","IUPAC Name":"3'-[5-(2-Hydroxypropan-2-yl)-1H-benzimidazol-1-yl][1,1'-biphenyl]-2-carbonitrile","Molecular Formula":"C23H19N3O","SMILES":"CC(C)(O)C1=CC2=C(C=C1)N(C=N2)C1=CC=CC(=C1)C1=CC=CC=C1C#N","InChI":"InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3","InChIKey":"HLKYSQGBIIIQJN-UHFFFAOYSA-N","Average Mass":353.425,"Monoisotopic Mass":353.15281}
{"CAS":"130919-56-1","Substance Name":"Hexahydro-4,7-dinitro-5,2,6-(epoxymethenoxy)-1,3-dioxolo[4,5-b]pyrazine","IUPAC Name":"4,7-Dinitrohexahydro-2H-5,2,6-(epoxymethanetriyloxy)[1,3]dioxolo[4,5-b]pyrazine","Molecular Formula":"C6H6N4O8","SMILES":"O=N(=O)N1C2OC3OC2N(C2OC3OC12)N(=O)=O","InChI":"InChI=1/C6H6N4O8/c11-9(12)7-1-2-8(10(13)14)4-3(7)17-6(18-4)5(15-1)16-2/h1-6H","InChIKey":"XXEQEMFCUFXLME-UHFFFAOYNA-N","Average Mass":262.134,"Monoisotopic Mass":262.01856}
{"CAS":"6703-27-1","Substance Name":"Acetylcodeine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-yl acetate","Molecular Formula":"C20H23NO4","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(C)=O","InChI":"InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1","InChIKey":"MFXFQKMUCYHPFQ-BKRJIHRRSA-N","Average Mass":341.407,"Monoisotopic Mass":341.16271}
{"CAS":"58822-25-6","Substance Name":"N-(N-(N-(N-L-Tyrosylglycyl)glycyl)-L-phenylalanyl)-L-leucine","IUPAC Name":"L-Tyrosylglycylglycyl-L-phenylalanyl-L-leucine","Molecular Formula":"C28H37N5O7","SMILES":"CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1","InChIKey":"URLZCHNOLZSCCA-VABKMULXSA-N","Average Mass":555.632,"Monoisotopic Mass":555.2693}
{"CAS":"24683-00-9","Substance Name":"2-Isobutyl-3-methoxypyrazine","IUPAC Name":"2-Methoxy-3-(2-methylpropyl)pyrazine","Molecular Formula":"C9H14N2O","SMILES":"COC1=NC=CN=C1CC(C)C","InChI":"InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3","InChIKey":"UXFSPRAGHGMRSQ-UHFFFAOYSA-N","Average Mass":166.224,"Monoisotopic Mass":166.11061}
{"CAS":"68654-22-8","Substance Name":"2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione","IUPAC Name":"2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione","Molecular Formula":"C10H12N2O2","SMILES":"CC1=C(C)C(=O)N2N1C(C)=C(C)C2=O","InChI":"InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3","InChIKey":"VWKNUUOGGLNRNZ-UHFFFAOYSA-N","Average Mass":192.218,"Monoisotopic Mass":192.08988}
{"CAS":"14176-49-9","Substance Name":"Tiletamine","IUPAC Name":"2-(Ethylamino)-2-(thiophen-2-yl)cyclohexan-1-one","Molecular Formula":"C12H17NOS","SMILES":"CCNC1(CCCCC1=O)C1=CC=CS1","InChI":"InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3","InChIKey":"QAXBVGVYDCAVLV-UHFFFAOYSA-N","Average Mass":223.33,"Monoisotopic Mass":223.10308}
{"CAS":"92-43-3","Substance Name":"1-Phenyl-3-pyrazolidinone","IUPAC Name":"1-Phenylpyrazolidin-3-one","Molecular Formula":"C9H10N2O","SMILES":"O=C1CCN(N1)C1=CC=CC=C1","InChI":"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)","InChIKey":"CMCWWLVWPDLCRM-UHFFFAOYSA-N","Average Mass":162.192,"Monoisotopic Mass":162.07931}
{"CAS":"NOCAS_1029529","Substance Name":"(1S,2S,3S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethylcyclopropanecarboxylic acid","Molecular Formula":"C22H23NO5","SMILES":"[H][C@@]1(CC)[C@]([H])(C(O)=O)[C@@]1([H])C(N)(CC1C2=CC=CC=C2OC2=C1C=CC=C2)C(O)=O","InChI":"InChI=1S/C22H23NO5/c1-2-12-18(20(24)25)19(12)22(23,21(26)27)11-15-13-7-3-5-9-16(13)28-17-10-6-4-8-14(15)17/h3-10,12,15,18-19H,2,11,23H2,1H3,(H,24,25)(H,26,27)/t12-,18+,19+,22+/m1/s1","InChIKey":"NBAKIHCDPVZWRB-KQLBNOIASA-N","Average Mass":381.428,"Monoisotopic Mass":381.15762}
{"CAS":"481-72-1","Substance Name":"Aloe-emodin","IUPAC Name":"1,8-Dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione","Molecular Formula":"C15H10O5","SMILES":"OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O","InChI":"InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2","InChIKey":"YDQWDHRMZQUTBA-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"NOCAS_1031593","Substance Name":"Capsinolol","Molecular Formula":"C23H40N2O4","SMILES":"CCCCCCCCC(=O)NCC1=CC(OC)=C(OCC(O)CNC(C)C)C=C1","InChI":"InChI=1/C23H40N2O4/c1-5-6-7-8-9-10-11-23(27)25-15-19-12-13-21(22(14-19)28-4)29-17-20(26)16-24-18(2)3/h12-14,18,20,24,26H,5-11,15-17H2,1-4H3,(H,25,27)","InChIKey":"REOKPCLNKKXKDT-UHFFFAOYNA-N","Average Mass":408.583,"Monoisotopic Mass":408.29881}
{"CAS":"29232-93-7","Substance Name":"Pirimiphos-methyl","IUPAC Name":"O-[2-(Diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate","Molecular Formula":"C11H20N3O3PS","SMILES":"CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1","InChI":"InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3","InChIKey":"QHOQHJPRIBSPCY-UHFFFAOYSA-N","Average Mass":305.33,"Monoisotopic Mass":305.0963}
{"CAS":"1393-12-0","Substance Name":"Rimocidin","Molecular Formula":"C39H61NO14","SMILES":"[H][C@@]1(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O[C@H](CCC)C\\C=C\\C=C\\C=C\\C=C\\2)O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O","InChI":"InChI=1/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/s2","InChIKey":"AWGBZRVEGDNLDZ-QAHVVIRVNA-N","Average Mass":767.91,"Monoisotopic Mass":767.40921}
{"CAS":"1415119-52-6","Substance Name":"Odalasvir","Molecular Formula":"C60H72N8O6","SMILES":"COC(=O)N[C@@H](C(C)C)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C1=NC2=C(N1)C=CC(=C2)C1=C2CCC3=CC(=C(CCC(C=C2)=C1)C=C3)C1=CC2=C(NC(=N2)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1","InChI":"InChI=1S/C60H72N8O6/c1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6/h15-16,19-20,23-30,33-34,41-42,49-54H,7-14,17-18,21-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t41-,42-,49-,50-,51-,52-,53-,54-/m0/s1","InChIKey":"LSYBRGMTRKJATA-IVEWBXRVSA-N","Average Mass":1001.286,"Monoisotopic Mass":1000.55748}
{"CAS":"96096-55-8","Substance Name":"5-Methoxy-N-methyl,N-isopropyl tryptamine","IUPAC Name":"N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-methylpropan-2-amine","Molecular Formula":"C15H22N2O","SMILES":"COC1=CC2=C(NC=C2CCN(C)C(C)C)C=C1","InChI":"InChI=1S/C15H22N2O/c1-11(2)17(3)8-7-12-10-16-15-6-5-13(18-4)9-14(12)15/h5-6,9-11,16H,7-8H2,1-4H3","InChIKey":"HEDOODBJFVUQMS-UHFFFAOYSA-N","Average Mass":246.354,"Monoisotopic Mass":246.17321}
{"CAS":"83-13-6","Substance Name":"Propanedioic acid, phenyl-, diethyl ester","IUPAC Name":"Diethyl phenylpropanedioate","Molecular Formula":"C13H16O4","SMILES":"CCOC(=O)C(C(=O)OCC)C1=CC=CC=C1","InChI":"InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3","InChIKey":"FGYDHYCFHBSNPE-UHFFFAOYSA-N","Average Mass":236.267,"Monoisotopic Mass":236.10486}
{"CAS":"NOCAS_1027568","Substance Name":"4-[(1S)-1-(1-Naphthyl)ethyl]-1H-imidazole","Molecular Formula":"C15H14N2","SMILES":"C[C@H](C1=CN=CN1)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1/C15H14N2/c1-11(15-9-16-10-17-15)13-8-4-6-12-5-2-3-7-14(12)13/h2-11H,1H3,(H,16,17)/t11-/s2","InChIKey":"DZSQSLQSMKNVBV-LDGXTIHJNA-N","Average Mass":222.291,"Monoisotopic Mass":222.1157}
{"CAS":"118-76-3","Substance Name":"Rhodizonic acid","IUPAC Name":"5,6-Dihydroxycyclohex-5-ene-1,2,3,4-tetrone","Molecular Formula":"C6H2O6","SMILES":"OC1=C(O)C(=O)C(=O)C(=O)C1=O","InChI":"InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H","InChIKey":"WCJLIWFWHPOTAC-UHFFFAOYSA-N","Average Mass":170.076,"Monoisotopic Mass":169.98514}
{"CAS":"354-80-3","Substance Name":"Heptafluoroethanamine","IUPAC Name":"N-Fluoro-N-(pentafluoroethyl)hypofluorous amide (non-preferred name)","Molecular Formula":"C2F7N","SMILES":"FN(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C2F7N/c3-1(4,5)2(6,7)10(8)9","InChIKey":"XEIJMVGQZDKEPZ-UHFFFAOYSA-N","Average Mass":171.018,"Monoisotopic Mass":170.9919}
{"CAS":"136112-01-1","Substance Name":"Fluticasone propionate mixture with Salmeterol"}
{"CAS":"55300-29-3","Substance Name":"Antrafenine","IUPAC Name":"2-{4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate","Molecular Formula":"C30H26F6N4O2","SMILES":"FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1","InChI":"InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)","InChIKey":"NWGGKKGAFZIVBJ-UHFFFAOYSA-N","Average Mass":588.554,"Monoisotopic Mass":588.196}
{"CAS":"10045-89-3","Substance Name":"Ferrous ammonium sulfate","IUPAC Name":"Ammonium iron(2+) sulfate (2/1/2)","Molecular Formula":"FeH8N2O8S2","SMILES":"[NH4+].[NH4+].[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Fe.2H3N.2H2O4S/c;;;2*1-5(2,3)4/h;2*1H3;2*(H2,1,2,3,4)/q+2;;;;/p-2","InChIKey":"IMBKASBLAKCLEM-UHFFFAOYSA-L","Average Mass":284.04,"Monoisotopic Mass":283.90714}
{"CAS":"79897-74-8","Substance Name":"19-Nor-5αlpha-cholestane","Molecular Formula":"C26H46","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4([H])[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C26H46/c1-18(2)8-7-9-19(3)24-14-15-25-23-13-12-20-10-5-6-11-21(20)22(23)16-17-26(24,25)4/h18-25H,5-17H2,1-4H3/t19-,20-,21+,22-,23-,24-,25+,26-/m1/s1","InChIKey":"DIEIYOCAHJJDBL-MUGNFYPBSA-N","Average Mass":358.654,"Monoisotopic Mass":358.35995}
{"CAS":"1963-36-6","Substance Name":"4-Methoxycinnamaldehyde"}
{"CAS":"5187-37-1","Substance Name":"Tetraacetyl diborate","IUPAC Name":"1,1'-{[3,3-Bis(acetyloxy)diboroxane-1,1-diyl]bis(oxy)}di(ethan-1-one)","Molecular Formula":"C8H12B2O9","SMILES":"CC(=O)OB(OB(OC(C)=O)OC(C)=O)OC(C)=O","InChI":"InChI=1S/C8H12B2O9/c1-5(11)15-9(16-6(2)12)19-10(17-7(3)13)18-8(4)14/h1-4H3","InChIKey":"ZMJHYNIVOZEJTJ-UHFFFAOYSA-N","Average Mass":273.8,"Monoisotopic Mass":274.06674}
{"CAS":"10049-11-3","Substance Name":"(T-4)-Chromium fluoride (CrF4)","IUPAC Name":"Tetrafluoridochromium","Molecular Formula":"CrF4","SMILES":"[F-].[F-].[F-].[F-].[Cr+4]","InChI":"InChI=1S/Cr.4FH/h;4*1H/q+4;;;;/p-4","InChIKey":"SYJRAUIOIRVQSW-UHFFFAOYSA-J","Average Mass":127.9897,"Monoisotopic Mass":127.93412}
{"CAS":"24394-09-0","Substance Name":"Cnicin","IUPAC Name":"(3aR,4S,6E,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl (3R)-3,4-dihydroxy-2-methylidenebutanoate","Molecular Formula":"C20H26O7","SMILES":"C\\C1=C/CC\\C(CO)=C\\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)[C@@H](O)CO","InChI":"InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1","InChIKey":"ZTDFZLVUIVPZDU-QGNHJMHWSA-N","Average Mass":378.421,"Monoisotopic Mass":378.16785}
{"CAS":"NOCAS_1336055","Substance Name":"Geissolosimine","Molecular Formula":"C38H44N4O","SMILES":"CC[C@@H]1CN2CC[C@@]34C2CC1[C@@H]1COC(C2C5CC6=C(NC7=CC=CC=C67)C6C[C@@H]2\\C(CN56)=C/C)N(C31)C1=C4C=CC=C1","InChI":"InChI=1/C38H44N4O/c1-3-21-18-40-14-13-38-28-10-6-8-12-30(28)42-36(38)27(24(21)17-33(38)40)20-43-37(42)34-25-15-32-35-26(23-9-5-7-11-29(23)39-35)16-31(34)41(32)19-22(25)4-2/h4-12,21,24-25,27,31-34,36-37,39H,3,13-20H2,1-2H3/b22-4-/t21-,24?,25-,27+,31?,32?,33?,34?,36?,37?,38-/s2","InChIKey":"CSVWQRLFFUNUND-IOYVZURJNA-N","Average Mass":572.797,"Monoisotopic Mass":572.35151}
{"CAS":"10083-24-6","Substance Name":"3,5,3',4'-Tetrahydroxystilbene","IUPAC Name":"4-[(E)-2-(3,5-Dihydroxyphenyl)ethenyl]benzene-1,2-diol","Molecular Formula":"C14H12O4","SMILES":"OC1=CC(\\C=C\\C2=CC=C(O)C(O)=C2)=CC(O)=C1","InChI":"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+","InChIKey":"CDRPUGZCRXZLFL-OWOJBTEDSA-N","Average Mass":244.246,"Monoisotopic Mass":244.07356}
{"CAS":"80394-88-3","Substance Name":"Thunberginol G","IUPAC Name":"3-(3,4-Dihydroxyphenyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one","Molecular Formula":"C15H12O5","SMILES":"OC1=CC=CC2=C1C(=O)OC(C2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H12O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-6,13,16-18H,7H2","InChIKey":"RQDGXYMBVTZQNF-UHFFFAOYSA-N","Average Mass":272.256,"Monoisotopic Mass":272.06847}
{"CAS":"470-30-4","Substance Name":"Ketopantoic acid","IUPAC Name":"4-Hydroxy-3,3-dimethyl-2-oxobutanoic acid","Molecular Formula":"C6H10O4","SMILES":"CC(C)(CO)C(=O)C(O)=O","InChI":"InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)","InChIKey":"PKVVTUWHANFMQC-UHFFFAOYSA-N","Average Mass":146.142,"Monoisotopic Mass":146.05791}
{"CAS":"6159-56-4","Substance Name":"(±)-Vasicine","IUPAC Name":"1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol","Molecular Formula":"C11H12N2O","SMILES":"OC1CCN2CC3=CC=CC=C3N=C12","InChI":"InChI=1/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2","InChIKey":"YIICVSCAKJMMDJ-UHFFFAOYSA-N","Average Mass":188.23,"Monoisotopic Mass":188.09496}
{"CAS":"69382-62-3","Substance Name":"Ethane-1,1-dithiol","IUPAC Name":"Ethane-1,1-dithiol","Molecular Formula":"C2H6S2","SMILES":"CC(S)S","InChI":"InChI=1S/C2H6S2/c1-2(3)4/h2-4H,1H3","InChIKey":"DHBXNPKRAUYBTH-UHFFFAOYSA-N","Average Mass":94.19,"Monoisotopic Mass":93.99109}
{"CAS":"18861-78-4","Substance Name":"Fluorescein 6-isothiocyanate","IUPAC Name":"3',6'-Dihydroxy-6-isothiocyanato-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one","Molecular Formula":"C21H11NO5S","SMILES":"OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=CC=C(C=C23)N=C=S)=C1","InChI":"InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H","InChIKey":"GTQFZXYECNSNNC-UHFFFAOYSA-N","Average Mass":389.38,"Monoisotopic Mass":389.03579}
{"CAS":"503-07-1","Substance Name":"(+)-Vernolic acid","IUPAC Name":"(9Z)-11-[(2S,3R)-3-Pentyloxiran-2-yl]undec-9-enoic acid","Molecular Formula":"C18H32O3","SMILES":"CCCCC[C@H]1O[C@H]1C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1","InChIKey":"CCPPLLJZDQAOHD-GJGKEFFFSA-N","Average Mass":296.451,"Monoisotopic Mass":296.23514}
{"CAS":"682-80-4","Substance Name":"Demephion-O","IUPAC Name":"O,O-Dimethyl O-[2-(methylsulfanyl)ethyl] phosphorothioate","Molecular Formula":"C5H13O3PS2","SMILES":"COP(=S)(OC)OCCSC","InChI":"InChI=1S/C5H13O3PS2/c1-6-9(10,7-2)8-4-5-11-3/h4-5H2,1-3H3","InChIKey":"IATBEFPCSHFQJS-UHFFFAOYSA-N","Average Mass":216.25,"Monoisotopic Mass":216.00437}
{"CAS":"93479-97-1","Substance Name":"Glimepiride","IUPAC Name":"3-Ethyl-4-methyl-N-{2-[4-({[(1r,4r)-4-methylcyclohexyl]carbamoyl}sulfamoyl)phenyl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide","Molecular Formula":"C24H34N4O5S","SMILES":"CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O","InChI":"InChI=1/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-","InChIKey":"WIGIZIANZCJQQY-RUCARUNLSA-N","Average Mass":490.62,"Monoisotopic Mass":490.22499}
{"CAS":"1374853-91-4","Substance Name":"Pembrolizumab"}
{"CAS":"12168-52-4","Substance Name":"Ilmenite","IUPAC Name":"Iron--titanium--water (1/1/3)","Molecular Formula":"FeH6O3Ti","SMILES":"O.O.O.[Ti].[Fe]","InChI":"InChI=1S/Fe.3H2O.Ti/h;3*1H2;","InChIKey":"YDZQQRWRVYGNER-UHFFFAOYSA-N","Average Mass":157.757,"Monoisotopic Mass":157.91457}
{"CAS":"1064-48-8","Substance Name":"C.I. Acid Black 1, disodium salt","IUPAC Name":"Disodium 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-(phenyldiazenyl)naphthalene-2,7-disulfonate","Molecular Formula":"C22H14N6Na2O9S2","SMILES":"[Na+].[Na+].NC1=C(N=NC2=CC=C(C=C2)[N+]([O-])=O)C(=CC2=CC(=C(N=NC3=CC=CC=C3)C(O)=C12)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2","InChIKey":"AOMZHDJXSYHPKS-UHFFFAOYSA-L","Average Mass":616.49,"Monoisotopic Mass":616.00591}
{"CAS":"1048346-74-2","Substance Name":"N-Ethyl-N-{[(4S)-2-imino-1,3-oxazolidin-4-yl]methyl}aniline","Molecular Formula":"C12H17N3O","SMILES":"CCN(C[C@H]1COC(=N)N1)C1=CC=CC=C1","InChI":"InChI=1S/C12H17N3O/c1-2-15(11-6-4-3-5-7-11)8-10-9-16-12(13)14-10/h3-7,10H,2,8-9H2,1H3,(H2,13,14)/t10-/m0/s1","InChIKey":"PPONHQQJLWPUPH-JTQLQIEISA-N","Average Mass":219.288,"Monoisotopic Mass":219.13716}
{"CAS":"446-72-0","Substance Name":"Genistein","IUPAC Name":"5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O5","SMILES":"OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O","InChI":"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H","InChIKey":"TZBJGXHYKVUXJN-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"614-96-0","Substance Name":"5-Methylindole","IUPAC Name":"5-Methyl-1H-indole","Molecular Formula":"C9H9N","SMILES":"CC1=CC=C2NC=CC2=C1","InChI":"InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3","InChIKey":"YPKBCLZFIYBSHK-UHFFFAOYSA-N","Average Mass":131.178,"Monoisotopic Mass":131.0735}
{"CAS":"107-03-9","Substance Name":"1-Propanethiol","IUPAC Name":"Propane-1-thiol","Molecular Formula":"C3H8S","SMILES":"CCCS","InChI":"InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3","InChIKey":"SUVIGLJNEAMWEG-UHFFFAOYSA-N","Average Mass":76.16,"Monoisotopic Mass":76.03467}
{"CAS":"245128-91-0","Substance Name":"(2Z,4E)-2-amino-6-oxohexa-2,4-dienoic acid","IUPAC Name":"(2Z,4E)-2-Amino-6-oxohexa-2,4-dienoic acid","Molecular Formula":"C6H7NO3","SMILES":"N\\C(=C/C=C/C=O)C(O)=O","InChI":"InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1+,5-3-","InChIKey":"QCGTZPZKJPTAEP-WFTYEQLWSA-N","Average Mass":141.126,"Monoisotopic Mass":141.04259}
{"CAS":"12125-01-8","Substance Name":"Ammonium fluoride","IUPAC Name":"Ammonium fluoride","Molecular Formula":"FH4N","SMILES":"[NH4+].[F-]","InChI":"InChI=1S/FH.H3N/h1H;1H3","InChIKey":"LDDQLRUQCUTJBB-UHFFFAOYSA-N","Average Mass":37.037,"Monoisotopic Mass":37.03278}
{"CAS":"6902-91-6","Substance Name":"Germacrone","Molecular Formula":"C16H24","SMILES":"CC(C)=C1C\\C=C(C)\\CCC=C(C)CC1=C","InChI":"InChI=1S/C16H24/c1-12(2)16-10-9-13(3)7-6-8-14(4)11-15(16)5/h8-9H,5-7,10-11H2,1-4H3/b13-9+,14-8-","InChIKey":"BJXUEXMZNSJPMZ-IXGQGZMGSA-N","Average Mass":216.368,"Monoisotopic Mass":216.1878}
{"CAS":"135-23-9","Substance Name":"Methapyrilene hydrochloride","IUPAC Name":"N~1~,N~1~-Dimethyl-N~2~-(pyridin-2-yl)-N~2~-[(thiophen-2-yl)methyl]ethane-1,2-diamine--hydrogen chloride (1/1)","Molecular Formula":"C14H20ClN3S","SMILES":"Cl.CN(C)CCN(CC1=CC=CS1)C1=NC=CC=C1","InChI":"InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H","InChIKey":"BONORRGKLJBGRV-UHFFFAOYSA-N","Average Mass":297.85,"Monoisotopic Mass":297.10665}
{"CAS":"16611-68-0","Substance Name":"2,2′-Biphenylylene phosphorochloridite","IUPAC Name":"6-Chloro-6H-dibenzo[d,f][1,3,2]dioxaphosphepine","Molecular Formula":"C12H8ClO2P","SMILES":"ClP1OC2=C(C=CC=C2)C2=C(O1)C=CC=C2","InChI":"InChI=1S/C12H8ClO2P/c13-16-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)15-16/h1-8H","InChIKey":"RKNWJMHQLOIGIH-UHFFFAOYSA-N","Average Mass":250.62,"Monoisotopic Mass":249.99504}
{"CAS":"87726-17-8","Substance Name":"Panipenem","IUPAC Name":"(5R,6S)-3-{[(3S)-1-Ethanimidoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid","Molecular Formula":"C15H21N3O4S","SMILES":"[H][C@]12CC(S[C@H]3CCN(C3)C(C)=N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O","InChI":"InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1","InChIKey":"TYMABNNERDVXID-DLYFRVTGSA-N","Average Mass":339.41,"Monoisotopic Mass":339.12528}
{"CAS":"850442-84-1","Substance Name":"1-(3,4-Dimethoxyphenyl)-2-(1-pyrrolidinyl)-1-pentanone","Molecular Formula":"C17H25NO3","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC(OC)=C(OC)C=C1","InChI":"InChI=1/C17H25NO3/c1-4-7-14(18-10-5-6-11-18)17(19)13-8-9-15(20-2)16(12-13)21-3/h8-9,12,14H,4-7,10-11H2,1-3H3","InChIKey":"AGRVUDWDZKZCAA-UHFFFAOYSA-N","Average Mass":291.391,"Monoisotopic Mass":291.18344}
{"CAS":"629-97-0","Substance Name":"Docosane","IUPAC Name":"Docosane","Molecular Formula":"C22H46","SMILES":"CCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3","InChIKey":"HOWGUJZVBDQJKV-UHFFFAOYSA-N","Average Mass":310.61,"Monoisotopic Mass":310.35995}
{"CAS":"2567-14-8","Substance Name":"1,1,3-Trichloro-1-propene","IUPAC Name":"1,1,3-Trichloroprop-1-ene","Molecular Formula":"C3H3Cl3","SMILES":"ClCC=C(Cl)Cl","InChI":"InChI=1S/C3H3Cl3/c4-2-1-3(5)6/h1H,2H2","InChIKey":"JFEVIPGMXQNRRF-UHFFFAOYSA-N","Average Mass":145.41,"Monoisotopic Mass":143.93003}
{"CAS":"90098-04-7","Substance Name":"Rebamipide","IUPAC Name":"N-(4-Chlorobenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)alanine","Molecular Formula":"C19H15ClN2O4","SMILES":"OC(=O)C(CC1=CC(=O)NC2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)","InChIKey":"ALLWOAVDORUJLA-UHFFFAOYSA-N","Average Mass":370.79,"Monoisotopic Mass":370.07204}
{"CAS":"781649-09-0","Substance Name":"Telcagepant","IUPAC Name":"N-[(3R,6S)-6-(2,3-Difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide","Molecular Formula":"C26H27F5N6O3","SMILES":"FC1=CC=CC([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)N3C(=O)NC4=NC=CC=C34)C(=O)N(CC(F)(F)F)C2)=C1F","InChI":"InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1","InChIKey":"CGDZXLJGHVKVIE-DNVCBOLYSA-N","Average Mass":566.533,"Monoisotopic Mass":566.20648}
{"CAS":"481-21-0","Substance Name":"Cholestane","IUPAC Name":"Cholestane","Molecular Formula":"C27H48","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1","InChIKey":"XIIAYQZJNBULGD-LDHZKLTISA-N","Average Mass":372.681,"Monoisotopic Mass":372.3756}
{"CAS":"34391-04-3","Substance Name":"Levalbuterol","IUPAC Name":"4-[(1R)-2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol","Molecular Formula":"C13H21NO3","SMILES":"CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1","InChI":"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1","InChIKey":"NDAUXUAQIAJITI-LBPRGKRZSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"600-22-6","Substance Name":"Methylpyruvate","IUPAC Name":"Methyl 2-oxopropanoate","Molecular Formula":"C4H6O3","SMILES":"COC(=O)C(C)=O","InChI":"InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3","InChIKey":"CWKLZLBVOJRSOM-UHFFFAOYSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"458-88-8","Substance Name":"d-Coniine","IUPAC Name":"(2S)-2-Propylpiperidine","Molecular Formula":"C8H17N","SMILES":"CCC[C@H]1CCCCN1","InChI":"InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1","InChIKey":"NDNUANOUGZGEPO-QMMMGPOBSA-N","Average Mass":127.231,"Monoisotopic Mass":127.1361}
{"CAS":"110-13-4","Substance Name":"2,5-Hexanedione","IUPAC Name":"Hexane-2,5-dione","Molecular Formula":"C6H10O2","SMILES":"CC(=O)CCC(C)=O","InChI":"InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3","InChIKey":"OJVAMHKKJGICOG-UHFFFAOYSA-N","Average Mass":114.144,"Monoisotopic Mass":114.06808}
{"CAS":"5714-75-0","Substance Name":"4-[(11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid--2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol (1/1)","IUPAC Name":"4-[(11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid--2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol (1/1)","Molecular Formula":"C46H58ClN3O9S","SMILES":"OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1.CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)CCC(O)=O","InChI":"InChI=1S/C25H32O8.C21H26ClN3OS/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30);1-2,4-7,16,26H,3,8-15H2","InChIKey":"QKKLKGVIECOSRM-UHFFFAOYSA-N","Average Mass":864.49,"Monoisotopic Mass":863.35823}
{"CAS":"140853-58-3","Substance Name":"N,N-Dimethyl-2-(5-methoxybenzofuran-3-yl)ethanamine","IUPAC Name":"2-(5-Methoxy-1-benzofuran-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C13H17NO2","SMILES":"COC1=CC2=C(OC=C2CCN(C)C)C=C1","InChI":"InChI=1S/C13H17NO2/c1-14(2)7-6-10-9-16-13-5-4-11(15-3)8-12(10)13/h4-5,8-9H,6-7H2,1-3H3","InChIKey":"WBPQJTBOQCCTFX-UHFFFAOYSA-N","Average Mass":219.284,"Monoisotopic Mass":219.12593}
{"CAS":"61-51-8","Substance Name":"N,N-Diethyltryptamine","IUPAC Name":"N,N-Diethyl-2-(1H-indol-3-yl)ethan-1-amine","Molecular Formula":"C14H20N2","SMILES":"CCN(CC)CCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3","InChIKey":"LSSUMOWDTKZHHT-UHFFFAOYSA-N","Average Mass":216.328,"Monoisotopic Mass":216.16265}
{"CAS":"58511-73-2","Substance Name":"Glucogallin","Molecular Formula":"C13H16O10","SMILES":"CO[C@H]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1","InChIKey":"KGHSLXLLBHRMML-PHSPRSPYSA-N","Average Mass":332.261,"Monoisotopic Mass":332.07435}
{"CAS":"553-69-5","Substance Name":"Fenyramidol","IUPAC Name":"1-Phenyl-2-[(pyridin-2-yl)amino]ethan-1-ol","Molecular Formula":"C13H14N2O","SMILES":"OC(CNC1=CC=CC=N1)C1=CC=CC=C1","InChI":"InChI=1/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)","InChIKey":"ZEAJXCPGHPJVNP-UHFFFAOYSA-N","Average Mass":214.268,"Monoisotopic Mass":214.11061}
{"CAS":"13451-11-1","Substance Name":"Tantalum bromide (TaBr5)","IUPAC Name":"Tantalum(5+) pentabromide","Molecular Formula":"Br5Ta","SMILES":"Br[Ta](Br)(Br)(Br)Br","InChI":"InChI=1S/5BrH.Ta/h5*1H;/q;;;;;+5/p-5","InChIKey":"GCPVYIPZZUPXPB-UHFFFAOYSA-I","Average Mass":580.468,"Monoisotopic Mass":575.53969}
{"CAS":"88-84-6","Substance Name":"(1S,4S)-1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene","IUPAC Name":"(1S,4S)-1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene","Molecular Formula":"C15H24","SMILES":"C[C@H]1CCC2=C1CC(CC[C@@H]2C)=C(C)C","InChI":"InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m0/s1","InChIKey":"GIBQERSGRNPMEH-RYUDHWBXSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"19037-85-5","Substance Name":"Acetic oxalic anhydride","Molecular Formula":"C6H6O6","SMILES":"CC(=O)OC(=O)C(=O)OC(C)=O","InChI":"InChI=1S/C6H6O6/c1-3(7)11-5(9)6(10)12-4(2)8/h1-2H3","InChIKey":"XRMBFFGBVGXJJF-UHFFFAOYSA-N","Average Mass":174.108,"Monoisotopic Mass":174.01644}
{"CAS":"5204-87-5","Substance Name":"Calendic acid","IUPAC Name":"(8E,10E,12Z)-Octadeca-8,10,12-trienoic acid","Molecular Formula":"C18H30O2","SMILES":"CCCCC\\C=C/C=C/C=C/CCCCCCC(O)=O","InChI":"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+","InChIKey":"DQGMPXYVZZCNDQ-KBPWROHVSA-N","Average Mass":278.436,"Monoisotopic Mass":278.22458}
{"CAS":"16545-68-9","Substance Name":"Cyclopropanol","IUPAC Name":"Cyclopropanol","Molecular Formula":"C3H6O","SMILES":"OC1CC1","InChI":"InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2","InChIKey":"YOXHCYXIAVIFCZ-UHFFFAOYSA-N","Average Mass":58.08,"Monoisotopic Mass":58.04187}
{"CAS":"2201-15-2","Substance Name":"Cyclohexanamine, N-ethyl-1-phenyl-","IUPAC Name":"N-Ethyl-1-phenylcyclohexan-1-amine","Molecular Formula":"C14H21N","SMILES":"CCNC1(CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C14H21N/c1-2-15-14(11-7-4-8-12-14)13-9-5-3-6-10-13/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3","InChIKey":"IFYLVUHLOOCYBG-UHFFFAOYSA-N","Average Mass":203.329,"Monoisotopic Mass":203.1674}
{"CAS":"20416-04-0","Substance Name":"Furantetracarboxylic acid","IUPAC Name":"Furan-2,3,4,5-tetracarboxylic acid","Molecular Formula":"C8H4O9","SMILES":"OC(=O)C1=C(C(O)=O)C(C(O)=O)=C(O1)C(O)=O","InChI":"InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)","InChIKey":"IREPGQRTQFRMQR-UHFFFAOYSA-N","Average Mass":244.111,"Monoisotopic Mass":243.98553}
{"CAS":"224624-80-0","Substance Name":"Miridesap","IUPAC Name":"(2R)-1-{6-[(2R)-2-Carboxypyrrolidin-1-yl]-6-oxohexanoyl}pyrrolidine-2-carboxylic acid (non-preferred name)","Molecular Formula":"C16H24N2O6","SMILES":"OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(O)=O","InChI":"InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1","InChIKey":"HZLAWYIBLZNRFZ-VXGBXAGGSA-N","Average Mass":340.376,"Monoisotopic Mass":340.16344}
{"CAS":"30914-89-7","Substance Name":"2-[3-(Trifluoromethyl)phenyl]morpholine","IUPAC Name":"2-[3-(Trifluoromethyl)phenyl]morpholine","Molecular Formula":"C11H12F3NO","SMILES":"FC(F)(F)C1=CC(=CC=C1)C1CNCCO1","InChI":"InChI=1/C11H12F3NO/c12-11(13,14)9-3-1-2-8(6-9)10-7-15-4-5-16-10/h1-3,6,10,15H,4-5,7H2","InChIKey":"GXPYCYWPUGKQIJ-UHFFFAOYSA-N","Average Mass":231.218,"Monoisotopic Mass":231.0871}
{"CAS":"NOCAS_1027124","Substance Name":"THC-O-phosphate","Molecular Formula":"C21H31O5P","SMILES":"[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(OP(O)(O)=O)C=C(CCCCC)C=C1OC2(C)C","InChI":"InChI=1S/C21H31O5P/c1-5-6-7-8-15-12-18-20(19(13-15)26-27(22,23)24)16-11-14(2)9-10-17(16)21(3,4)25-18/h11-13,16-17H,5-10H2,1-4H3,(H2,22,23,24)/t16-,17-/m1/s1","InChIKey":"PXBRWSCGFNNIKS-IAGOWNOFSA-N","Average Mass":394.448,"Monoisotopic Mass":394.19091}
{"CAS":"35189-28-7","Substance Name":"Norgestimate","IUPAC Name":"(1R,3aS,3bR,7E,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-7-(hydroxyimino)-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate (non-preferred name)","Molecular Formula":"C23H31NO3","SMILES":"CC[C@]12CC[C@H]3[C@@H](CCC4=C\\C(CC[C@H]34)=N\\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C","InChI":"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1","InChIKey":"KIQQMECNKUGGKA-NMYWJIRASA-N","Average Mass":369.505,"Monoisotopic Mass":369.23039}
{"CAS":"41653-81-0","Substance Name":"Irilone","IUPAC Name":"9-Hydroxy-7-(4-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g][1]benzopyran-8-one","Molecular Formula":"C16H10O6","SMILES":"OC1=CC=C(C=C1)C1=COC2=CC3=C(OCO3)C(O)=C2C1=O","InChI":"InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2","InChIKey":"NUGRQNBDTZWXTP-UHFFFAOYSA-N","Average Mass":298.25,"Monoisotopic Mass":298.04774}
{"CAS":"487-19-4","Substance Name":"Pyridine, 3-(1-methyl-1H-pyrrol-2-yl)-","IUPAC Name":"3-(1-Methyl-1H-pyrrol-2-yl)pyridine","Molecular Formula":"C10H10N2","SMILES":"CN1C=CC=C1C1=CC=CN=C1","InChI":"InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3","InChIKey":"RYFOJXFXERAMLS-UHFFFAOYSA-N","Average Mass":158.204,"Monoisotopic Mass":158.0844}
{"CAS":"149860-29-7","Substance Name":"(2-(4-Methoxy-3-phenethyloxy-phenyl)-ethyl)-dipropyl-amine","Molecular Formula":"C23H33NO2","SMILES":"CCCN(CCC)CCC1=CC=C(OC)C(OCCC2=CC=CC=C2)=C1","InChI":"InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3","InChIKey":"YBLIQJGXRLZBCZ-UHFFFAOYSA-N","Average Mass":355.522,"Monoisotopic Mass":355.25113}
{"CAS":"112111-45-2","Substance Name":"[(R)-Diphenylmethanesulfinyl]acetic acid","IUPAC Name":"[(R)-Diphenylmethanesulfinyl]acetic acid","Molecular Formula":"C15H14O3S","SMILES":"OC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)/t19-/m1/s1","InChIKey":"QARQPIWTMBRJFX-LJQANCHMSA-N","Average Mass":274.33,"Monoisotopic Mass":274.06637}
{"CAS":"69-25-0","Substance Name":"Eledoisin","IUPAC Name":"5-Oxo-L-prolyl-L-prolyl-L-seryl-L-lysyl-L-alpha-aspartyl-L-alanyl-L-phenylalanyl-L-isoleucylglycyl-L-leucyl-L-methioninamide","Molecular Formula":"C54H85N13O15S","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O","InChI":"InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1","InChIKey":"AYLPVIWBPZMVSH-FCKMLYJASA-N","Average Mass":1188.41,"Monoisotopic Mass":1187.60088}
{"CAS":"36505-84-7","Substance Name":"Buspirone","IUPAC Name":"8-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione","Molecular Formula":"C21H31N5O2","SMILES":"O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1","InChI":"InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2","InChIKey":"QWCRAEMEVRGPNT-UHFFFAOYSA-N","Average Mass":385.512,"Monoisotopic Mass":385.24777}
{"CAS":"13415-83-3","Substance Name":"1-Phenyl-2-(1-pyrrolidinyl)-1-heptanone","IUPAC Name":"1-Phenyl-2-(pyrrolidin-1-yl)heptan-1-one","Molecular Formula":"C17H25NO","SMILES":"CCCCCC(N1CCCC1)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C17H25NO/c1-2-3-5-12-16(18-13-8-9-14-18)17(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3","InChIKey":"DLRWKNLMJAIFQB-UHFFFAOYSA-N","Average Mass":259.393,"Monoisotopic Mass":259.19361}
{"CAS":"382-21-8","Substance Name":"Perfluoroisobutene","IUPAC Name":"1,1,3,3,3-Pentafluoro-2-(trifluoromethyl)prop-1-ene","Molecular Formula":"C4F8","SMILES":"FC(F)=C(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C4F8/c5-2(6)1(3(7,8)9)4(10,11)12","InChIKey":"DAFIBNSJXIGBQB-UHFFFAOYSA-N","Average Mass":200.031,"Monoisotopic Mass":199.98722}
{"CAS":"493-52-7","Substance Name":"Methyl red","IUPAC Name":"2-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid","Molecular Formula":"C15H15N3O2","SMILES":"CN(C)C1=CC=C(C=C1)\\N=N\\C1=C(C=CC=C1)C(O)=O","InChI":"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","InChIKey":"CEQFOVLGLXCDCX-WUKNDPDISA-N","Average Mass":269.304,"Monoisotopic Mass":269.11643}
{"CAS":"1431-39-6","Substance Name":"Dansylamide","IUPAC Name":"5-(Dimethylamino)naphthalene-1-sulfonamide","Molecular Formula":"C12H14N2O2S","SMILES":"CN(C)C1=CC=CC2=C1C=CC=C2S(N)(=O)=O","InChI":"InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)","InChIKey":"TYNBFJJKZPTRKS-UHFFFAOYSA-N","Average Mass":250.32,"Monoisotopic Mass":250.0776}
{"CAS":"23271-74-1","Substance Name":"4-(Morpholin-4-yl)butan-2-yl 4-phenyloxane-4-carboxylate","IUPAC Name":"4-(Morpholin-4-yl)butan-2-yl 4-phenyloxane-4-carboxylate","Molecular Formula":"C20H29NO4","SMILES":"CC(CCN1CCOCC1)OC(=O)C1(CCOCC1)C1=CC=CC=C1","InChI":"InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3","InChIKey":"RDEOYUSTRWNWLX-UHFFFAOYSA-N","Average Mass":347.455,"Monoisotopic Mass":347.20966}
{"CAS":"110-30-5","Substance Name":"N,N'-Ethylene distearylamide","IUPAC Name":"N,N'-(Ethane-1,2-diyl)dioctadecanamide","Molecular Formula":"C38H76N2O2","SMILES":"CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C38H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42)","InChIKey":"RKISUIUJZGSLEV-UHFFFAOYSA-N","Average Mass":593.038,"Monoisotopic Mass":592.59068}
{"CAS":"29984-33-6","Substance Name":"Vidarabine phosphate","IUPAC Name":"9-(5-O-Phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine","Molecular Formula":"C10H14N5O7P","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1","InChIKey":"UDMBCSSLTHHNCD-UHTZMRCNSA-N","Average Mass":347.224,"Monoisotopic Mass":347.06309}
{"CAS":"7783-63-3","Substance Name":"Titanium tetrafluoride","IUPAC Name":"Titanium(4+) tetrafluoride","Molecular Formula":"F4Ti","SMILES":"F[Ti](F)(F)F","InChI":"InChI=1S/4FH.Ti/h4*1H;/q;;;;+4/p-4","InChIKey":"XROWMBWRMNHXMF-UHFFFAOYSA-J","Average Mass":123.861,"Monoisotopic Mass":123.94155}
{"CAS":"116-71-2","Substance Name":"Vat Blue 20","IUPAC Name":"Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione","Molecular Formula":"C34H16O2","SMILES":"O=C1C2=C(C=CC=C2)C2=CC=C3C4=CC=C5C6=C(C=CC=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C1C=C4","InChI":"InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H","InChIKey":"YKSGNOMLAIJTLT-UHFFFAOYSA-N","Average Mass":456.5,"Monoisotopic Mass":456.11503}
{"CAS":"2163-80-6","Substance Name":"Monosodium methanearsonate","IUPAC Name":"Sodium hydrogen methylarsonate","Molecular Formula":"CH4AsNaO3","SMILES":"[Na+].C[As](O)([O-])=O","InChI":"InChI=1S/CH5AsO3.Na/c1-2(3,4)5;/h1H3,(H2,3,4,5);/q;+1/p-1","InChIKey":"JITOKQVGRJSHHA-UHFFFAOYSA-M","Average Mass":161.951,"Monoisotopic Mass":161.92741}
{"CAS":"593-39-5","Substance Name":"Petroselinic Acid","Molecular Formula":"C18H34O2","SMILES":"CCCCCCCCCCC\\C=C/CCCCC(O)=O","InChI":"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-","InChIKey":"CNVZJPUDSLNTQU-SEYXRHQNSA-N","Average Mass":282.468,"Monoisotopic Mass":282.25588}
{"CAS":"712-38-9","Substance Name":"6-Methylisoxanthopterin","IUPAC Name":"2-Amino-6-methylpteridine-4,7(1H,8H)-dione","Molecular Formula":"C7H7N5O2","SMILES":"CC1=NC2=C(NC(N)=NC2=O)NC1=O","InChI":"InChI=1S/C7H7N5O2/c1-2-5(13)10-4-3(9-2)6(14)12-7(8)11-4/h1H3,(H4,8,10,11,12,13,14)","InChIKey":"DYXQYFTUVSIKIG-UHFFFAOYSA-N","Average Mass":193.166,"Monoisotopic Mass":193.05997}
{"CAS":"37362-94-0","Substance Name":"Einsteinium oxide (Es2O3)"}
{"CAS":"105-59-9","Substance Name":"N-Methyldiethanolamine","IUPAC Name":"2,2'-(Methylazanediyl)di(ethan-1-ol)","Molecular Formula":"C5H13NO2","SMILES":"CN(CCO)CCO","InChI":"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3","InChIKey":"CRVGTESFCCXCTH-UHFFFAOYSA-N","Average Mass":119.164,"Monoisotopic Mass":119.09463}
{"CAS":"65113-99-7","Substance Name":"3-Methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butan-2-ol","IUPAC Name":"3-Methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butan-2-ol","Molecular Formula":"C13H24O","SMILES":"CC(O)C(C)CC1CC=C(C)C1(C)C","InChI":"InChI=1S/C13H24O/c1-9(11(3)14)8-12-7-6-10(2)13(12,4)5/h6,9,11-12,14H,7-8H2,1-5H3","InChIKey":"KIFXFEPQLGDGAP-UHFFFAOYSA-N","Average Mass":196.334,"Monoisotopic Mass":196.18272}
{"CAS":"389867-43-0","Substance Name":"N-Acyl homoserine lactonase"}
{"CAS":"11129-14-9","Substance Name":"Cadmium zinc sulfide","IUPAC Name":"Cadmium zinc sulfide (1/1/2)","Molecular Formula":"CdS2Zn","SMILES":"[S--].[S--].[Zn++].[Cd++]","InChI":"InChI=1S/Cd.2S.Zn/q+2;2*-2;+2","InChIKey":"UQMZPFKLYHOJDL-UHFFFAOYSA-N","Average Mass":241.91,"Monoisotopic Mass":241.77665}
{"CAS":"62-23-7","Substance Name":"4-Nitrobenzoic acid","IUPAC Name":"4-Nitrobenzoic acid","Molecular Formula":"C7H5NO4","SMILES":"OC(=O)C1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","InChIKey":"OTLNPYWUJOZPPA-UHFFFAOYSA-N","Average Mass":167.12,"Monoisotopic Mass":167.02186}
{"CAS":"14058-38-9","Substance Name":"Prosopine","IUPAC Name":"(2R,3S,6R)-6-[(11S)-11-Hydroxydodecyl]-2-(hydroxymethyl)piperidin-3-ol","Molecular Formula":"C18H37NO3","SMILES":"C[C@H](O)CCCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)N1","InChI":"InChI=1S/C18H37NO3/c1-15(21)10-8-6-4-2-3-5-7-9-11-16-12-13-18(22)17(14-20)19-16/h15-22H,2-14H2,1H3/t15-,16+,17+,18-/m0/s1","InChIKey":"FLPXYDHRVFVGRJ-MLHJIOFPSA-N","Average Mass":315.498,"Monoisotopic Mass":315.27734}
{"CAS":"1317-60-8","Substance Name":"Hematite"}
{"CAS":"1402-68-2","Substance Name":"Aflatoxin"}
{"CAS":"12070-14-3","Substance Name":"Zirconium carbide (ZrC)","Molecular Formula":"CZr","SMILES":"[C-4].[Zr+4]","InChI":"InChI=1S/C.Zr/q-4;+4","InChIKey":"MVPNFFJJBXMGAA-UHFFFAOYSA-N","Average Mass":103.235,"Monoisotopic Mass":101.9047}
{"CAS":"299-29-6","Substance Name":"Ferrous gluconate","IUPAC Name":"Iron(2+) di(D-gluconate)","Molecular Formula":"C12H22FeO14","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Fe]OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/2C6H12O7.Fe/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1","InChIKey":"VRIVJOXICYMTAG-IYEMJOQQSA-L","Average Mass":446.139,"Monoisotopic Mass":446.03589}
{"CAS":"125620-70-4","Substance Name":"Agglomerin","IUPAC Name":"3-Decanoyl-4-hydroxy-5-methylidenefuran-2(5H)-one","Molecular Formula":"C15H22O4","SMILES":"CCCCCCCCCC(=O)C1=C(O)C(=C)OC1=O","InChI":"InChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-10-12(16)13-14(17)11(2)19-15(13)18/h17H,2-10H2,1H3","InChIKey":"YFNGFFUIVKWQHE-UHFFFAOYSA-N","Average Mass":266.337,"Monoisotopic Mass":266.15181}
{"CAS":"5762-56-1","Substance Name":"N,N,N',N',N'',N''-Hexamethylmethanetriamine","IUPAC Name":"N,N,N',N',N'',N''-Hexamethylmethanetriamine","Molecular Formula":"C7H19N3","SMILES":"CN(C)C(N(C)C)N(C)C","InChI":"InChI=1S/C7H19N3/c1-8(2)7(9(3)4)10(5)6/h7H,1-6H3","InChIKey":"MUMVIYLVHVCYGI-UHFFFAOYSA-N","Average Mass":145.25,"Monoisotopic Mass":145.1579}
{"CAS":"13825-36-0","Substance Name":"Thorium(4+) hydroxide","Molecular Formula":"H4O4Th","SMILES":"O[Th](O)(O)O","InChI":"InChI=1S/4H2O.Th/h4*1H2;/q;;;;+4/p-4","InChIKey":"SFKTYEXKZXBQRQ-UHFFFAOYSA-J","Average Mass":300.066,"Monoisotopic Mass":300.04902}
{"CAS":"520-53-6","Substance Name":"Psilocin","IUPAC Name":"3-[2-(Dimethylamino)ethyl]-1H-indol-4-ol","Molecular Formula":"C12H16N2O","SMILES":"CN(C)CCC1=CNC2=C1C(O)=CC=C2","InChI":"InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3","InChIKey":"SPCIYGNTAMCTRO-UHFFFAOYSA-N","Average Mass":204.273,"Monoisotopic Mass":204.12626}
{"CAS":"156-74-1","Substance Name":"Decamethonium","IUPAC Name":"N~1~,N~1~,N~1~,N~10~,N~10~,N~10~-Hexamethyldecane-1,10-bis(aminium)","Molecular Formula":"C16H38N2","SMILES":"C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C","InChI":"InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2","InChIKey":"MTCUAOILFDZKCO-UHFFFAOYSA-N","Average Mass":258.493,"Monoisotopic Mass":258.3024}
{"CAS":"117048-62-1","Substance Name":"2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol","IUPAC Name":"2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol","Molecular Formula":"C18H20O5","SMILES":"COC1=CC(C=CC2=CC(O)=C(OC)C=C2)=CC(OC)=C1OC","InChI":"InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3","InChIKey":"HVXBOLULGPECHP-UHFFFAOYSA-N","Average Mass":316.353,"Monoisotopic Mass":316.13107}
{"CAS":"79-20-9","Substance Name":"Methyl acetate","IUPAC Name":"Methyl acetate","Molecular Formula":"C3H6O2","SMILES":"COC(C)=O","InChI":"InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3","InChIKey":"KXKVLQRXCPHEJC-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"131-11-3","Substance Name":"Dimethyl phthalate","IUPAC Name":"Dimethyl benzene-1,2-dicarboxylate","Molecular Formula":"C10H10O4","SMILES":"COC(=O)C1=C(C=CC=C1)C(=O)OC","InChI":"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3","InChIKey":"NIQCNGHVCWTJSM-UHFFFAOYSA-N","Average Mass":194.186,"Monoisotopic Mass":194.05791}
{"CAS":"77695-52-4","Substance Name":"N-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-hydroxypropoxy)-3-(1,2-oxazol-5-yl)phenyl]butanimidic acid","IUPAC Name":"N-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-hydroxypropoxy)-3-(1,2-oxazol-5-yl)phenyl]butanimidic acid","Molecular Formula":"C26H33N3O6","SMILES":"CCCC(O)=NC1=CC(C2=CC=NO2)=C(OCC(O)CNCCC2=CC(OC)=C(OC)C=C2)C=C1","InChI":"InChI=1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23-11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13-15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31)","InChIKey":"CGUIWXDBHIFQJV-UHFFFAOYSA-N","Average Mass":483.565,"Monoisotopic Mass":483.23694}
{"CAS":"2222636-08-8","Substance Name":"PEDOT-TMA"}
{"CAS":"2143-53-5","Substance Name":"Cyclopentadienyl radical","IUPAC Name":"Cyclopenta-2,4-dien-1-yl","Molecular Formula":"C5H5","SMILES":"[CH]1C=CC=C1","InChI":"InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H","InChIKey":"HPYIUKIBUJFXII-UHFFFAOYSA-N","Average Mass":65.095,"Monoisotopic Mass":65.03912}
{"CAS":"38228-40-9","Substance Name":"(2Z)-2-Methyl-6-methylene-2,7-octadien-1-ol","IUPAC Name":"(2Z)-2-Methyl-6-methylideneocta-2,7-dien-1-ol","Molecular Formula":"C10H16O","SMILES":"C\\C(CO)=C\\CCC(=C)C=C","InChI":"InChI=1S/C10H16O/c1-4-9(2)6-5-7-10(3)8-11/h4,7,11H,1-2,5-6,8H2,3H3/b10-7-","InChIKey":"IEVYLQISZQFFGA-YFHOEESVSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"107-46-0","Substance Name":"Hexamethyldisiloxane","IUPAC Name":"Hexamethyldisiloxane","Molecular Formula":"C6H18OSi2","SMILES":"C[Si](C)(C)O[Si](C)(C)C","InChI":"InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3","InChIKey":"UQEAIHBTYFGYIE-UHFFFAOYSA-N","Average Mass":162.379,"Monoisotopic Mass":162.08962}
{"CAS":"23392-54-3","Substance Name":"Estra-1,3,5(10),8-tetraene-3,17beta-diol","Molecular Formula":"C18H22O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CCC1=C2CCC2=CC(O)=CC=C12","InChI":"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16-17,19-20H,2,4,6-9H2,1H3/t16-,17-,18-/m0/s1","InChIKey":"UWYDUSMQFLTKBQ-BZSNNMDCSA-N","Average Mass":270.372,"Monoisotopic Mass":270.16198}
{"CAS":"531-06-6","Substance Name":"Methafurylene","IUPAC Name":"N~1~-[(Furan-2-yl)methyl]-N~2~,N~2~-dimethyl-N~1~-(pyridin-2-yl)ethane-1,2-diamine","Molecular Formula":"C14H19N3O","SMILES":"CN(C)CCN(CC1=CC=CO1)C1=CC=CC=N1","InChI":"InChI=1S/C14H19N3O/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3","InChIKey":"LUQHAHRMUPOTQK-UHFFFAOYSA-N","Average Mass":245.326,"Monoisotopic Mass":245.15281}
{"CAS":"529-81-7","Substance Name":"Troeger's base","IUPAC Name":"2,8-Dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine","Molecular Formula":"C17H18N2","SMILES":"CC1=CC2=C(C=C1)N1CN(C2)C2=C(C1)C=C(C)C=C2","InChI":"InChI=1S/C17H18N2/c1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18/h3-8H,9-11H2,1-2H3","InChIKey":"SXPSZIHEWFTLEQ-UHFFFAOYSA-N","Average Mass":250.345,"Monoisotopic Mass":250.147}
{"CAS":"421-50-1","Substance Name":"Trifluoroacetone","IUPAC Name":"1,1,1-Trifluoropropan-2-one","Molecular Formula":"C3H3F3O","SMILES":"CC(=O)C(F)(F)F","InChI":"InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3","InChIKey":"FHUDAMLDXFJHJE-UHFFFAOYSA-N","Average Mass":112.051,"Monoisotopic Mass":112.0136}
{"CAS":"102771-26-6","Substance Name":"Gyki 52466","IUPAC Name":"4-(8-Methyl-2H,9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline","Molecular Formula":"C17H15N3O2","SMILES":"CC1=NN=C(C2=CC=C(N)C=C2)C2=CC3=C(OCO3)C=C2C1","InChI":"InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3","InChIKey":"LFBZZHVSGAHQPP-UHFFFAOYSA-N","Average Mass":293.326,"Monoisotopic Mass":293.11643}
{"CAS":"508-59-8","Substance Name":"PARTHENIN","IUPAC Name":"(3aS,6S,6aS,9aS,9bR)-6a-Hydroxy-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione","Molecular Formula":"C15H18O4","SMILES":"C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)C=C[C@@]12O","InChI":"InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1","InChIKey":"LLQCRTZROWMVOL-JISBIHODSA-N","Average Mass":262.305,"Monoisotopic Mass":262.12051}
{"CAS":"54826-91-4","Substance Name":"Deltic acid","IUPAC Name":"2,3-Dihydroxycycloprop-2-en-1-one","Molecular Formula":"C3H2O3","SMILES":"OC1=C(O)C1=O","InChI":"InChI=1S/C3H2O3/c4-1-2(5)3(1)6/h4-5H","InChIKey":"SPXGBDTUWODGLI-UHFFFAOYSA-N","Average Mass":86.046,"Monoisotopic Mass":86.00039}
{"CAS":"7784-33-0","Substance Name":"Arsenous tribromide","IUPAC Name":"Arsorous tribromide","Molecular Formula":"AsBr3","SMILES":"Br[As](Br)Br","InChI":"InChI=1S/AsBr3/c2-1(3)4","InChIKey":"JMBNQWNFNACVCB-UHFFFAOYSA-N","Average Mass":314.634,"Monoisotopic Mass":311.67661}
{"CAS":"51333-22-3","Substance Name":"Budesonide","IUPAC Name":"(4aR,4bS,6aS,6bS,9aR,10aS,10bS)-5-Hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one (incorrect c\nonfiguration definition!)","Molecular Formula":"C25H34O6","SMILES":"CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","InChI":"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1","InChIKey":"VOVIALXJUBGFJZ-KWVAZRHASA-N","Average Mass":430.541,"Monoisotopic Mass":430.23554}
{"CAS":"529-59-9","Substance Name":"Genistin","IUPAC Name":"5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C21H20O10","SMILES":"OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1","InChIKey":"ZCOLJUOHXJRHDI-CMWLGVBASA-N","Average Mass":432.381,"Monoisotopic Mass":432.10565}
{"CAS":"89-57-6","Substance Name":"5-Aminosalicylic acid","IUPAC Name":"5-Amino-2-hydroxybenzoic acid","Molecular Formula":"C7H7NO3","SMILES":"NC1=CC=C(O)C(=C1)C(O)=O","InChI":"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","InChIKey":"KBOPZPXVLCULAV-UHFFFAOYSA-N","Average Mass":153.137,"Monoisotopic Mass":153.04259}
{"CAS":"1352149-24-6","Substance Name":"6-Methoxy-4-[2-[4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)amino]-1-piperidinyl]ethyl]-3-quinolinecarbonitrile","IUPAC Name":"6-Methoxy-4-[2-(4-{[(2H-[1,3]oxathiolo[5,4-c]pyridin-6-yl)methyl]amino}piperidin-1-yl)ethyl]quinoline-3-carbonitrile","Molecular Formula":"C25H27N5O2S","SMILES":"COC1=CC2=C(CCN3CCC(CC3)NCC3=CC4=C(OCS4)C=N3)C(=CN=C2C=C1)C#N","InChI":"InChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3","InChIKey":"NKXJSCXEAVZSMF-UHFFFAOYSA-N","Average Mass":461.58,"Monoisotopic Mass":461.18855}
{"CAS":"216498-95-2","Substance Name":"Bolinaquinone"}
{"CAS":"9041-08-1","Substance Name":"Heparin sodium"}
{"CAS":"13568-45-1","Substance Name":"Lithium tungstate (Li2WO4)","IUPAC Name":"Dilithium tetrakis(oxido)wolframate(2-)","Molecular Formula":"Li2O4W","SMILES":"[Li+].[Li+].O=[W--](=O)(=O)=O","InChI":"InChI=1S/2Li.4O.W/q2*+1;;;;;-2","InChIKey":"WVVHJVJXBLDXGH-UHFFFAOYSA-N","Average Mass":261.72,"Monoisotopic Mass":261.9626}
{"CAS":"80181-31-3","Substance Name":"Poly(3-hydroxybutyrate-co-3-hydroxyvalerate)"}
{"CAS":"27589-33-9","Substance Name":"Azosemide","IUPAC Name":"2-Chloro-5-(1H-tetrazol-5-yl)-4-{[(thiophen-2-yl)methyl]amino}benzene-1-sulfonamide","Molecular Formula":"C12H11ClN6O2S2","SMILES":"NS(=O)(=O)C1=CC(C2=NN=NN2)=C(NCC2=CC=CS2)C=C1Cl","InChI":"InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)","InChIKey":"HMEDEBAJARCKCT-UHFFFAOYSA-N","Average Mass":370.83,"Monoisotopic Mass":370.00734}
{"CAS":"14762-75-5","Substance Name":"Carbon-14","IUPAC Name":"(~14~C)Methane","Molecular Formula":"[14C]H4","SMILES":"[14CH4]","InChI":"InChI=1S/CH4/h1H4/i1+2","InChIKey":"VNWKTOKETHGBQD-NJFSPNSNSA-N","Average Mass":18.035,"Monoisotopic Mass":18.03454}
{"CAS":"81-15-2","Substance Name":"Musk Xylene","IUPAC Name":"1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene","Molecular Formula":"C12H15N3O6","SMILES":"CC1=C(C(=C(C(C)=C1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O","InChI":"InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3","InChIKey":"XMWRWTSZNLOZFN-UHFFFAOYSA-N","Average Mass":297.267,"Monoisotopic Mass":297.09609}
{"CAS":"214899-21-5","Substance Name":"Azaspiracid 1","IUPAC Name":"(4E)-5-[(2S,2'R,2''R,3aR,6R,6''R,7aR)-2-{(R)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(2S,3'S,3aR,5S,5'R,7S,9R,9aR)-3',5',7-trimethylhexahydrospiro[5,9-epoxyfuro[3,2-b]oxocine-2,2'-piperidin\n]-5(3H)-yl]prop-1-en-2-yl}oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid","Molecular Formula":"C47H71NO12","SMILES":"[H][C@]1(C[C@@]2([H])O[C@@]3(CC[C@]4(CC=C[C@H](O4)\\C=C\\CCC(O)=O)O3)[C@H](C)C[C@@]2([H])O1)[C@@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@@H](C)C[C@@]([H])(O1)[C@@]1([H])O[C@]3(C[C@@]1([H])O2)NC[C@H](C)C[C@@H]3C","InChI":"InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36+,37-,38+,40-,41+,42+,43-,44-,45-,46+,47+/m0/s1","InChIKey":"BVZWTQCTAVYACS-KVMDXSSSSA-N","Average Mass":842.08,"Monoisotopic Mass":841.49763}
{"CAS":"59391-85-4","Substance Name":"Dipotassium cyclooctatetraenide"}
{"CAS":"903580-39-2","Substance Name":"N-[1-(5-Chloro-2,3-dimethoxyphenyl)ethyl]-2-(methylsulfonyl)-5-(1-piperazinyl)aniline hydrochloride","Molecular Formula":"C21H29Cl2N3O4S","SMILES":"Cl.COC1=C(OC)C(=CC(Cl)=C1)C(C)NC1=CC(=CC=C1S(C)(=O)=O)N1CCNCC1","InChI":"InChI=1/C21H28ClN3O4S.ClH/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27;/h5-6,11-14,23-24H,7-10H2,1-4H3;1H","InChIKey":"PILCQJJJAFRKHO-UHFFFAOYNA-N","Average Mass":490.44,"Monoisotopic Mass":489.12558}
{"CAS":"97-31-4","Substance Name":"(+/-)-Normetanephrine","IUPAC Name":"4-(2-Amino-1-hydroxyethyl)-2-methoxyphenol","Molecular Formula":"C9H13NO3","SMILES":"COC1=CC(=CC=C1O)C(O)CN","InChI":"InChI=1/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3","InChIKey":"YNYAYWLBAHXHLL-UHFFFAOYSA-N","Average Mass":183.207,"Monoisotopic Mass":183.08954}
{"CAS":"298-00-0","Substance Name":"Methyl parathion","IUPAC Name":"O,O-Dimethyl O-(4-nitrophenyl) phosphorothioate","Molecular Formula":"C8H10NO5PS","SMILES":"COP(=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3","InChIKey":"RLBIQVVOMOPOHC-UHFFFAOYSA-N","Average Mass":263.2,"Monoisotopic Mass":263.00173}
{"CAS":"116869-55-7","Substance Name":"Sucrononate","IUPAC Name":"N-[(4-Cyanoanilino)(cyclononylamino)methylidene]glycine","Molecular Formula":"C19H26N4O2","SMILES":"OC(=O)CN=C(NC1CCCCCCCC1)NC1=CC=C(C=C1)C#N","InChI":"InChI=1S/C19H26N4O2/c20-13-15-9-11-17(12-10-15)23-19(21-14-18(24)25)22-16-7-5-3-1-2-4-6-8-16/h9-12,16H,1-8,14H2,(H,24,25)(H2,21,22,23)","InChIKey":"LBDVSPIQWSQRLB-UHFFFAOYSA-N","Average Mass":342.443,"Monoisotopic Mass":342.20558}
{"CAS":"39201-78-0","Substance Name":"Proscaline","IUPAC Name":"2-(3,5-Dimethoxy-4-propoxyphenyl)ethan-1-amine","Molecular Formula":"C13H21NO3","SMILES":"CCCOC1=C(OC)C=C(CCN)C=C1OC","InChI":"InChI=1S/C13H21NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h8-9H,4-7,14H2,1-3H3","InChIKey":"HYWLMSUAZVDUFW-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"25526-93-6","Substance Name":"Alovudine","IUPAC Name":"3'-Deoxy-3'-fluorothymidine","Molecular Formula":"C10H13FN2O4","SMILES":"CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O","InChI":"InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1","InChIKey":"UXCAQJAQSWSNPQ-XLPZGREQSA-N","Average Mass":244.222,"Monoisotopic Mass":244.08594}
{"CAS":"7787-69-1","Substance Name":"Cesium bromide (CsBr)","IUPAC Name":"Caesium bromide","Molecular Formula":"BrCs","SMILES":"Br[Cs]","InChI":"InChI=1S/BrH.Cs/h1H;/q;+1/p-1","InChIKey":"LYQFWZFBNBDLEO-UHFFFAOYSA-M","Average Mass":212.809,"Monoisotopic Mass":211.82379}
{"CAS":"13177-38-3","Substance Name":"2,4-Cyclopentadiene-1-one","IUPAC Name":"Cyclopenta-2,4-dien-1-one","Molecular Formula":"C5H4O","SMILES":"O=C1C=CC=C1","InChI":"InChI=1S/C5H4O/c6-5-3-1-2-4-5/h1-4H","InChIKey":"FQQOMPOPYZIROF-UHFFFAOYSA-N","Average Mass":80.086,"Monoisotopic Mass":80.02621}
{"CAS":"1335-26-8","Substance Name":"Magnesium peroxide"}
{"CAS":"73183-34-3","Substance Name":"Bis(pinacolato)diboron","IUPAC Name":"4,4,4',4',5,5,5',5'-Octamethyl-2,2'-bi-1,3,2-dioxaborolane","Molecular Formula":"C12H24B2O4","SMILES":"CC1(C)OB(OC1(C)C)B1OC(C)(C)C(C)(C)O1","InChI":"InChI=1S/C12H24B2O4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h1-8H3","InChIKey":"IPWKHHSGDUIRAH-UHFFFAOYSA-N","Average Mass":253.94,"Monoisotopic Mass":254.18607}
{"CAS":"NOCAS_1045772","Substance Name":"Isotuberculosinol","Molecular Formula":"C20H34O","SMILES":"[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C","InChI":"InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19?,20+/m0/s1","InChIKey":"TXBORCBWDUAHAC-AIQOQHTRSA-N","Average Mass":290.491,"Monoisotopic Mass":290.26097}
{"CAS":"16757-14-5","Substance Name":"Xenon monofluoride","Molecular Formula":"FXe","SMILES":"F[Xe]","InChI":"InChI=1S/FXe/c1-2","InChIKey":"VJVUOJVKEWVFBF-UHFFFAOYSA-N","Average Mass":150.291,"Monoisotopic Mass":150.90256}
{"CAS":"80210-62-4","Substance Name":"Cefpodoxime","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C15H17N5O6S2","SMILES":"COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)\\C1=CSC(N)=N1)C2=O)C(O)=O","InChI":"InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1","InChIKey":"WYUSVOMTXWRGEK-HBWVYFAYSA-N","Average Mass":427.45,"Monoisotopic Mass":427.06203}
{"CAS":"3947-65-7","Substance Name":"Neomycin A","IUPAC Name":"(1R,2R,3S,4R,6S)-4,6-Diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside","Molecular Formula":"C12H26N4O6","SMILES":"[H][C@]1(O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N","InChI":"InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1","InChIKey":"SYJXFKPQNSDJLI-HKEUSBCWSA-N","Average Mass":322.362,"Monoisotopic Mass":322.18523}
{"CAS":"620-17-7","Substance Name":"3-Ethylphenol","IUPAC Name":"3-Ethylphenol","Molecular Formula":"C8H10O","SMILES":"CCC1=CC=CC(O)=C1","InChI":"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","InChIKey":"HMNKTRSOROOSPP-UHFFFAOYSA-N","Average Mass":122.167,"Monoisotopic Mass":122.07317}
{"CAS":"2873-74-7","Substance Name":"Pentanedioyl dichloride","IUPAC Name":"Pentanedioyl dichloride","Molecular Formula":"C5H6Cl2O2","SMILES":"ClC(=O)CCCC(Cl)=O","InChI":"InChI=1S/C5H6Cl2O2/c6-4(8)2-1-3-5(7)9/h1-3H2","InChIKey":"YVOFTMXWTWHRBH-UHFFFAOYSA-N","Average Mass":169,"Monoisotopic Mass":167.97448}
{"CAS":"2696-92-6","Substance Name":"Nitrosyl chloride","IUPAC Name":"N-Oxohypochlorous amide","Molecular Formula":"ClNO","SMILES":"ClN=O","InChI":"InChI=1S/ClNO/c1-2-3","InChIKey":"VPCDQGACGWYTMC-UHFFFAOYSA-N","Average Mass":65.46,"Monoisotopic Mass":64.96684}
{"CAS":"138356-20-4","Substance Name":"N1-[2-(3,4-Dichlorophenyl)ethyl]-N1,N2,N2-trimethyl-1,2-ethanediamine","IUPAC Name":"N~1~-[2-(3,4-Dichlorophenyl)ethyl]-N~1~,N~2~,N~2~-trimethylethane-1,2-diamine","Molecular Formula":"C13H20Cl2N2","SMILES":"CN(C)CCN(C)CCC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C13H20Cl2N2/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11/h4-5,10H,6-9H2,1-3H3","InChIKey":"MGVRNMUKTZOQOW-UHFFFAOYSA-N","Average Mass":275.22,"Monoisotopic Mass":274.10035}
{"CAS":"2624-43-3","Substance Name":"Cyclofenil","IUPAC Name":"(Cyclohexylidenemethylene)di(4,1-phenylene) diacetate","Molecular Formula":"C23H24O4","SMILES":"CC(=O)OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(OC(C)=O)C=C1","InChI":"InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3","InChIKey":"GVOUFPWUYJWQSK-UHFFFAOYSA-N","Average Mass":364.441,"Monoisotopic Mass":364.16746}
{"CAS":"57-27-2","Substance Name":"Morphine","IUPAC Name":"17-Methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-3,6alpha-diol","Molecular Formula":"C17H19NO3","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35","InChI":"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1","InChIKey":"BQJCRHHNABKAKU-KBQPJGBKSA-N","Average Mass":285.343,"Monoisotopic Mass":285.13649}
{"CAS":"57648-21-2","Substance Name":"Timiperone","IUPAC Name":"1-(4-Fluorophenyl)-4-[4-(2-sulfanylidene-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]butan-1-one","Molecular Formula":"C22H24FN3OS","SMILES":"FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(=S)NC2=C1C=CC=C2","InChI":"InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)","InChIKey":"YDLQKLWVKKFPII-UHFFFAOYSA-N","Average Mass":397.51,"Monoisotopic Mass":397.16241}
{"CAS":"58735-64-1","Substance Name":"Roquefortine C","IUPAC Name":"(3E,5aS,10bR,11aS)-3-[(1H-Imidazol-4-yl)methylidene]-10b-(2-methylbut-3-en-2-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione","Molecular Formula":"C22H23N5O2","SMILES":"[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)\\C(NC2=O)=C/C1=CNC=N1)C(C)(C)C=C","InChI":"InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1","InChIKey":"SPWSUFUPTSJWNG-JJUKSXGLSA-N","Average Mass":389.459,"Monoisotopic Mass":389.18518}
{"CAS":"NOCAS_1029270","Substance Name":"Graphite oxide"}
{"CAS":"365-07-1","Substance Name":"Thymidine monophosphate","IUPAC Name":"5'-Thymidylic acid","Molecular Formula":"C10H15N2O8P","SMILES":"CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O","InChI":"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1","InChIKey":"GYOZYWVXFNDGLU-XLPZGREQSA-N","Average Mass":322.21,"Monoisotopic Mass":322.0566}
{"CAS":"107-44-8","Substance Name":"Sarin","IUPAC Name":"Propan-2-yl methylphosphonofluoridate","Molecular Formula":"C4H10FO2P","SMILES":"CC(C)OP(C)(F)=O","InChI":"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","InChIKey":"DYAHQFWOVKZOOW-UHFFFAOYSA-N","Average Mass":140.094,"Monoisotopic Mass":140.04024}
{"CAS":"NOCAS_1029271","Substance Name":"(3Z)-1-Pentaazene","Molecular Formula":"H5N5","SMILES":"NN\\N=N/N","InChI":"InChI=1S/H5N5/c1-3-5-4-2/h(H,3,4)(H4,1,2,5)","InChIKey":"WLPWBUSZWTZYTQ-UHFFFAOYSA-N","Average Mass":75.075,"Monoisotopic Mass":75.0545}
{"CAS":"1942-46-7","Substance Name":"5-Decyne","IUPAC Name":"Dec-5-yne","Molecular Formula":"C10H18","SMILES":"CCCCC#CCCCC","InChI":"InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3","InChIKey":"JWBQJUFCNOLNNC-UHFFFAOYSA-N","Average Mass":138.254,"Monoisotopic Mass":138.14085}
{"CAS":"5704-03-0","Substance Name":"Testosterone phenylacetate [USAN]","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl phenylacetate","Molecular Formula":"C27H34O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CC1=CC=CC=C1","InChI":"InChI=1/C27H34O3/c1-26-14-12-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)30-25(29)16-18-6-4-3-5-7-18/h3-7,17,21-24H,8-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/s2","InChIKey":"WIJSFCWRMNIREB-BBKFOTDONA-N","Average Mass":406.566,"Monoisotopic Mass":406.25079}
{"CAS":"1268720-28-0","Substance Name":"Maresin","IUPAC Name":"(4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-Dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid","Molecular Formula":"C22H32O4","SMILES":"CC\\C=C/C\\C=C/C[C@H](O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/CCC(O)=O","InChI":"InChI=1/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/s2","InChIKey":"HLHYXXBCQOUTGK-FHCQLJOMSA-N","Average Mass":360.494,"Monoisotopic Mass":360.23006}
{"CAS":"88899-55-2","Substance Name":"Bafilomycin A1","IUPAC Name":"(5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-\npropan-2-yl-alpha-D-threo-pentopyranose","Molecular Formula":"C35H58O9","SMILES":"[H][C@@]1(OC(=O)\\C(OC)=C\\C(\\C)=C\\[C@@H](C)[C@@H](O)[C@H](C)C\\C(C)=C\\C=C\\[C@@H]1OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C","InChI":"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23-,24+,25+,26+,27-,28+,30+,31-,32-,33-,35-/m1/s1","InChIKey":"XDHNQDDQEHDUTM-XJKSCTEHSA-N","Average Mass":622.84,"Monoisotopic Mass":622.40808}
{"CAS":"182234-25-9","Substance Name":"Spirotryprostatin A","Molecular Formula":"C22H25N3O4","SMILES":"[H][C@@]12CCCN1C(=O)[C@]1([H])C[C@]3([C@H](C=C(C)C)N1C2=O)C(=O)NC1=C3C=CC(OC)=C1","InChI":"InChI=1S/C22H25N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-10,16-18H,4-5,8,11H2,1-3H3,(H,23,28)/t16-,17-,18-,22-/m0/s1","InChIKey":"MQJKGSIAJNXSCM-ORGXJRBJSA-N","Average Mass":395.459,"Monoisotopic Mass":395.18451}
{"CAS":"3407-42-9","Substance Name":"Isobornyl cyclohexanol","IUPAC Name":"3-(5,5,6-Trimethylbicyclo[2.2.1]heptan-2-yl)cyclohexan-1-ol","Molecular Formula":"C16H28O","SMILES":"CC1C2CC(CC2C2CCCC(O)C2)C1(C)C","InChI":"InChI=1/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3","InChIKey":"BWVZAZPLUTUBKD-UHFFFAOYSA-N","Average Mass":236.399,"Monoisotopic Mass":236.21402}
{"CAS":"7791-21-1","Substance Name":"Dichlorine monoxide","Molecular Formula":"Cl2O","SMILES":"ClOCl","InChI":"InChI=1S/Cl2O/c1-3-2","InChIKey":"RCJVRSBWZCNNQT-UHFFFAOYSA-N","Average Mass":86.9,"Monoisotopic Mass":85.93262}
{"CAS":"604-75-1","Substance Name":"Oxazepam","IUPAC Name":"7-Chloro-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H11ClN2O2","SMILES":"OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O","InChI":"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)","InChIKey":"ADIMAYPTOBDMTL-UHFFFAOYSA-N","Average Mass":286.72,"Monoisotopic Mass":286.05091}
{"CAS":"333-27-7","Substance Name":"Methyl trifluoromethanesulfonate","IUPAC Name":"Methyl trifluoromethanesulfonate","Molecular Formula":"C2H3F3O3S","SMILES":"COS(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3","InChIKey":"OIRDBPQYVWXNSJ-UHFFFAOYSA-N","Average Mass":164.1,"Monoisotopic Mass":163.9755}
{"CAS":"54464-59-4","Substance Name":"1-(1,2,3,4,5,6,7,8-Octahydro-2,3,5,5-tetramethyl-2-naphthalenyl)ethanone","IUPAC Name":"1-(2,3,5,5-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one","Molecular Formula":"C16H26O","SMILES":"CC1CC2=C(CCCC2(C)C)CC1(C)C(C)=O","InChI":"InChI=1/C16H26O/c1-11-9-14-13(7-6-8-15(14,3)4)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3","InChIKey":"LCZYWDBISQLZSE-UHFFFAOYSA-N","Average Mass":234.383,"Monoisotopic Mass":234.19836}
{"CAS":"14530-33-7","Substance Name":"alpha-pyrrolidinovalerophenone","IUPAC Name":"1-Phenyl-2-(pyrrolidin-1-yl)pentan-1-one","Molecular Formula":"C15H21NO","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3","InChIKey":"YDIIDRWHPFMLGR-UHFFFAOYSA-N","Average Mass":231.339,"Monoisotopic Mass":231.16231}
{"CAS":"13840-55-6","Substance Name":"Calcium borate (3/2)","IUPAC Name":"Calcium borate (3/2)","Molecular Formula":"B2Ca3O6","SMILES":"[Ca++].[Ca++].[Ca++].[O-]B([O-])[O-].[O-]B([O-])[O-]","InChI":"InChI=1S/2BO3.3Ca/c2*2-1(3)4;;;/q2*-3;3*+2","InChIKey":"VLCLHFYFMCKBRP-UHFFFAOYSA-N","Average Mass":237.85,"Monoisotopic Mass":237.87587}
{"CAS":"36791-04-5","Substance Name":"Ribavirin","IUPAC Name":"1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide","Molecular Formula":"C8H12N4O5","SMILES":"NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1","InChIKey":"IWUCXVSUMQZMFG-AFCXAGJDSA-N","Average Mass":244.207,"Monoisotopic Mass":244.08077}
{"CAS":"10025-97-5","Substance Name":"Iridium tetrachloride","IUPAC Name":"Iridium(4+) tetrachloride","Molecular Formula":"Cl4Ir","SMILES":"Cl[Ir](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Ir/h4*1H;/q;;;;+4/p-4","InChIKey":"CALMYRPSSNRCFD-UHFFFAOYSA-J","Average Mass":334.02,"Monoisotopic Mass":332.83833}
{"CAS":"37691-27-3","Substance Name":"bromous acid","IUPAC Name":"Bromous acid","Molecular Formula":"BrHO2","SMILES":"O[Br]=O","InChI":"InChI=1S/BrHO2/c2-1-3/h(H,2,3)","InChIKey":"DKSMCEUSSQTGBK-UHFFFAOYSA-N","Average Mass":112.91,"Monoisotopic Mass":111.91599}
{"CAS":"504-74-5","Substance Name":"Imidazolidine","IUPAC Name":"Imidazolidine","Molecular Formula":"C3H8N2","SMILES":"C1CNCN1","InChI":"InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2","InChIKey":"WRYCSMQKUKOKBP-UHFFFAOYSA-N","Average Mass":72.111,"Monoisotopic Mass":72.06875}
{"CAS":"2134-29-4","Substance Name":"Reuterin","IUPAC Name":"3-Hydroxypropanal","Molecular Formula":"C3H6O2","SMILES":"OCCC=O","InChI":"InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2","InChIKey":"AKXKFZDCRYJKTF-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"141-78-6","Substance Name":"Ethyl acetate","IUPAC Name":"Ethyl acetate","Molecular Formula":"C4H8O2","SMILES":"CCOC(C)=O","InChI":"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChIKey":"XEKOWRVHYACXOJ-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"32449-92-6","Substance Name":"Glucurolactone","IUPAC Name":"(3R,3aR,5R,6R,6aR)-3,5,6-Trihydroxytetrahydrofuro[3,2-b]furan-2(3H)-one (non-preferred name)","Molecular Formula":"C6H8O6","SMILES":"O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O","InChI":"InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1","InChIKey":"OGLCQHRZUSEXNB-WHDMSYDLSA-N","Average Mass":176.124,"Monoisotopic Mass":176.03209}
{"CAS":"66794-54-5","Substance Name":"Polonium dibromide","IUPAC Name":"Polonium(2+) dibromide","Molecular Formula":"Br2Po","SMILES":"Br[Po]Br","InChI":"InChI=1S/2BrH.Po/h2*1H;/q;;+2/p-2","InChIKey":"XAIILPQZTLHLLU-UHFFFAOYSA-L","Average Mass":368.808,"Monoisotopic Mass":366.837}
{"CAS":"478-29-5","Substance Name":"9,10-Anthracenedione, 1,2,5-trihydroxy-6-methyl-","IUPAC Name":"1,2,5-Trihydroxy-6-methylanthracene-9,10-dione","Molecular Formula":"C15H10O5","SMILES":"CC1=C(O)C2=C(C=C1)C(=O)C1=C(C=CC(O)=C1O)C2=O","InChI":"InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3","InChIKey":"BATFHSIVMJJJAF-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"NOCAS_1336707","Substance Name":"Astressin-B"}
{"CAS":"1310-65-2","Substance Name":"Lithium hydroxide anhydrous","IUPAC Name":"Lithium hydroxide","Molecular Formula":"HLiO","SMILES":"[Li+].[OH-]","InChI":"InChI=1S/Li.H2O/h;1H2/q+1;/p-1","InChIKey":"WMFOQBRAJBCJND-UHFFFAOYSA-M","Average Mass":23.95,"Monoisotopic Mass":24.01874}
{"CAS":"59218-87-0","Substance Name":"Tris(dimethylamino)sulfanium difluoro(trimethyl)silicate(1-)","IUPAC Name":"Tris(dimethylamino)sulfanium difluorido(trimethyl)silicate(1-)","Molecular Formula":"C9H27F2N3SSi","SMILES":"C[Si-](C)(C)(F)F.CN(C)[S+](N(C)C)N(C)C","InChI":"InChI=1S/C6H18N3S.C3H9F2Si/c1-7(2)10(8(3)4)9(5)6;1-6(2,3,4)5/h1-6H3;1-3H3/q+1;-1","InChIKey":"JMGVTLYEFSBAGJ-UHFFFAOYSA-N","Average Mass":275.48,"Monoisotopic Mass":275.1663}
{"CAS":"868-18-8","Substance Name":"Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, sodium salt (1:2)","IUPAC Name":"Disodium (2R,3R)-2,3-dihydroxybutanedioate","Molecular Formula":"C4H4Na2O6","SMILES":"[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1","InChIKey":"HELHAJAZNSDZJO-OLXYHTOASA-L","Average Mass":194.05,"Monoisotopic Mass":193.98033}
{"CAS":"84-04-8","Substance Name":"Pipamazine","IUPAC Name":"1-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]piperidine-4-carboxamide","Molecular Formula":"C21H24ClN3OS","SMILES":"NC(=O)C1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1","InChI":"InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)","InChIKey":"OSJJYEUEJRVVOD-UHFFFAOYSA-N","Average Mass":401.95,"Monoisotopic Mass":401.13286}
{"CAS":"139755-85-4","Substance Name":"Lodenafil","IUPAC Name":"5-{2-Ethoxy-5-[4-(2-hydroxyethyl)piperazine-1-sulfonyl]phenyl}-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one","Molecular Formula":"C23H32N6O5S","SMILES":"CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1","InChI":"InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)","InChIKey":"NEYKRKVLEWKOBI-UHFFFAOYSA-N","Average Mass":504.61,"Monoisotopic Mass":504.21549}
{"CAS":"541550-19-0","Substance Name":"Apilimod","Molecular Formula":"C23H26N6O2","SMILES":"CC1=CC=CC(C=N\\N=C2\\C=C(NC(OCCC3=CC=CC=N3)=N2)N2CCOCC2)=C1","InChI":"InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)","InChIKey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","Average Mass":418.501,"Monoisotopic Mass":418.21172}
{"CAS":"5704-04-1","Substance Name":"Glycine, N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-","IUPAC Name":"N-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine","Molecular Formula":"C6H13NO5","SMILES":"OCC(CO)(CO)NCC(O)=O","InChI":"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)","InChIKey":"SEQKRHFRPICQDD-UHFFFAOYSA-N","Average Mass":179.172,"Monoisotopic Mass":179.07937}
{"CAS":"17786-31-1","Substance Name":"Cobalt carbonyl (Co4(CO)12)","IUPAC Name":"Carbon monooxide--cobalt (3/1)","Molecular Formula":"C12H9Co4O12","SMILES":"[Co++].[Co++].[Co++].[Co++].[C--]=O.[C--]=O.[C--]=O.C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O]","InChI":"InChI=1S/9CHO.3CO.4Co/c12*1-2;;;;/h9*1H;;;;;;;/q;;;;;;;;;3*-2;4*+2","InChIKey":"ZMEIFIVISZIPNJ-UHFFFAOYSA-N","Average Mass":580.924,"Monoisotopic Mass":580.74108}
{"CAS":"25212-74-2","Substance Name":"Poly(1,4-phenylene sulfide)","Molecular Formula":"(C6H4S)n","SMILES":"*-SC1=CC=C(-*)C=C1 |$star_e;;;;;;star_e;;$,c:7,t:2,4,lp:1:2,Sg:n:1,2,3,4,8,7,5::ht|"}
{"CAS":"37000-20-7","Substance Name":"N-(2-Hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulfonamide","IUPAC Name":"N-(2-Hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulfonamide","Molecular Formula":"C19H26N2O4S","SMILES":"CC(C)(CC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(NS(C)(=O)=O)=C1","InChI":"InChI=1S/C19H26N2O4S/c1-19(2,12-14-7-5-4-6-8-14)20-13-18(23)15-9-10-17(22)16(11-15)21-26(3,24)25/h4-11,18,20-23H,12-13H2,1-3H3","InChIKey":"XJBCFFLVLOPYBV-UHFFFAOYSA-N","Average Mass":378.49,"Monoisotopic Mass":378.16133}
{"CAS":"12292-23-8","Substance Name":"Chlorine peroxide (Cl2(O2))","Molecular Formula":"Cl2O2","SMILES":"ClOOCl","InChI":"InChI=1S/Cl2O2/c1-3-4-2","InChIKey":"MAYPHUUCLRDEAZ-UHFFFAOYSA-N","Average Mass":102.9,"Monoisotopic Mass":101.92754}
{"CAS":"4377-33-7","Substance Name":"2-(Chloromethyl)pyridine","IUPAC Name":"2-(Chloromethyl)pyridine","Molecular Formula":"C6H6ClN","SMILES":"ClCC1=NC=CC=C1","InChI":"InChI=1S/C6H6ClN/c7-5-6-3-1-2-4-8-6/h1-4H,5H2","InChIKey":"NJWIMFZLESWFIM-UHFFFAOYSA-N","Average Mass":127.57,"Monoisotopic Mass":127.01888}
{"CAS":"98-79-3","Substance Name":"Pidolic acid","IUPAC Name":"5-Oxo-L-proline","Molecular Formula":"C5H7NO3","SMILES":"OC(=O)[C@@H]1CCC(=O)N1","InChI":"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1","InChIKey":"ODHCTXKNWHHXJC-VKHMYHEASA-N","Average Mass":129.115,"Monoisotopic Mass":129.04259}
{"CAS":"37517-28-5","Substance Name":"Amikacin","IUPAC Name":"(2S)-4-Amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide","Molecular Formula":"C22H43N5O13","SMILES":"[H][C@]1(O[C@H]2[C@@H](C[C@H](N)[C@@H](O[C@@]3([H])O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O","InChI":"InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1","InChIKey":"LKCWBDHBTVXHDL-RMDFUYIESA-N","Average Mass":585.608,"Monoisotopic Mass":585.28574}
{"CAS":"25999-31-9","Substance Name":"Lasalocid","IUPAC Name":"(1S,9S)-1,5:6,9-Dianhydro-9-[(5S,6S,7R)-9-(2-carboxy-3-hydroxy-4-methylphenyl)-6-hydroxy-5,7-dimethyl-4-oxononan-3-yl]-3,4,7,8-tetradeoxy-6-ethyl-2-C-ethyl-1,8-dimethyl-D-xylo-nonitol (incorrect confi\nguration definition!)","Molecular Formula":"C34H54O8","SMILES":"CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]1CC[C@](O)(CC)[C@H](C)O1)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C(O)=O)C(O)=C(C)C=C1","InChI":"InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1","InChIKey":"BBMULGJBVDDDNI-OWKLGTHSSA-N","Average Mass":590.798,"Monoisotopic Mass":590.38187}
{"CAS":"2167-85-3","Substance Name":"Pipazethate","IUPAC Name":"2-[2-(Piperidin-1-yl)ethoxy]ethyl 10H-pyrido[3,2-b][1,4]benzothiazine-10-carboxylate","Molecular Formula":"C21H25N3O3S","SMILES":"O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2","InChI":"InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2","InChIKey":"DTVJXCOMJLLMAK-UHFFFAOYSA-N","Average Mass":399.51,"Monoisotopic Mass":399.16166}
{"CAS":"123-90-0","Substance Name":"Thiamorpholine","IUPAC Name":"Thiomorpholine","Molecular Formula":"C4H9NS","SMILES":"C1CSCCN1","InChI":"InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2","InChIKey":"BRNULMACUQOKMR-UHFFFAOYSA-N","Average Mass":103.18,"Monoisotopic Mass":103.04557}
{"CAS":"140608-64-6","Substance Name":"Muromonab-CD3"}
{"CAS":"74223-64-6","Substance Name":"Metsulfuron-methyl","IUPAC Name":"Methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate","Molecular Formula":"C14H15N5O6S","SMILES":"COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1","InChI":"InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)","InChIKey":"RSMUVYRMZCOLBH-UHFFFAOYSA-N","Average Mass":381.36,"Monoisotopic Mass":381.0743}
{"CAS":"659-18-7","Substance Name":"Tris(2,2,2-trifluoroethyl) borate","IUPAC Name":"Tris(2,2,2-trifluoroethyl) borate","Molecular Formula":"C6H6BF9O3","SMILES":"FC(F)(F)COB(OCC(F)(F)F)OCC(F)(F)F","InChI":"InChI=1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2","InChIKey":"DIEXQJFSUBBIRP-UHFFFAOYSA-N","Average Mass":307.91,"Monoisotopic Mass":308.02663}
{"CAS":"24159-07-7","Substance Name":"3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone","IUPAC Name":"3-{3-[(2R,3S)-3-Hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one","Molecular Formula":"C16H19N3O3","SMILES":"O[C@H]1CCCN[C@@H]1CC(=O)CN1C=NC2=CC=CC=C2C1=O","InChI":"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1","InChIKey":"FWVHWDSCPKXMDB-CABCVRRESA-N","Average Mass":301.346,"Monoisotopic Mass":301.14264}
{"CAS":"1008-89-5","Substance Name":"Pyridine, 2-phenyl-","IUPAC Name":"2-Phenylpyridine","Molecular Formula":"C11H9N","SMILES":"C1=CC=C(C=C1)C1=CC=CC=N1","InChI":"InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H","InChIKey":"VQGHOUODWALEFC-UHFFFAOYSA-N","Average Mass":155.2,"Monoisotopic Mass":155.0735}
{"CAS":"58-22-0","Substance Name":"Testosterone","IUPAC Name":"17beta-Hydroxyandrost-4-en-3-one","Molecular Formula":"C19H28O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"MUMGGOZAMZWBJJ-DYKIIFRCSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"102-54-5","Substance Name":"Ferrocene","IUPAC Name":"Iron(2+) dicyclopenta-2,4-dien-1-ide","Molecular Formula":"C10H10Fe","SMILES":"[Fe++].c1cccc1.c1cccc1","Average Mass":186.034,"Monoisotopic Mass":186.01209}
{"CAS":"106-98-9","Substance Name":"1-Butene","IUPAC Name":"But-1-ene","Molecular Formula":"C4H8","SMILES":"CCC=C","InChI":"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3","InChIKey":"VXNZUUAINFGPBY-UHFFFAOYSA-N","Average Mass":56.108,"Monoisotopic Mass":56.0626}
{"CAS":"502-87-4","Substance Name":"p-Quinonemethide","IUPAC Name":"4-Methylidenecyclohexa-2,5-dien-1-one","Molecular Formula":"C7H6O","SMILES":"C=C1C=CC(=O)C=C1","InChI":"InChI=1S/C7H6O/c1-6-2-4-7(8)5-3-6/h2-5H,1H2","InChIKey":"OJPNKYLDSDFUPG-UHFFFAOYSA-N","Average Mass":106.124,"Monoisotopic Mass":106.04187}
{"CAS":"13963-57-0","Substance Name":"Aluminum trisacetoacetate","IUPAC Name":"Tris[(2Z)-pentane-2,4-dionato-kappaO~2~]aluminium","Molecular Formula":"C15H21AlO6","SMILES":"CC(=O)[CH-]\\C(C)=[O+]/[Al](\\[O+]=C(\\C)[CH-]C(C)=O)\\[O+]=C(\\C)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Al/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"QWKOJPUROFIHOB-UHFFFAOYSA-N","Average Mass":324.309,"Monoisotopic Mass":324.11535}
{"CAS":"36455-72-8","Substance Name":"alpha-Zearalenol","IUPAC Name":"(3S,7R,11E)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one","Molecular Formula":"C18H24O5","SMILES":"C[C@H]1CCC[C@H](O)CCC\\C=C\\C2=CC(O)=CC(O)=C2C(=O)O1","InChI":"InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1","InChIKey":"FPQFYIAXQDXNOR-QDKLYSGJSA-N","Average Mass":320.385,"Monoisotopic Mass":320.16237}
{"CAS":"104145-95-1","Substance Name":"(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C19H18N6O5S3","SMILES":"CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(\\C=C/C3=C(C)N=CS3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1","InChI":"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1","InChIKey":"KMIPKYQIOVAHOP-YLGJWRNMSA-N","Average Mass":506.57,"Monoisotopic Mass":506.05008}
{"CAS":"191611-76-4","Substance Name":"4-{[2-(1-Methylpyrrolidin-2-yl)ethyl]sulfanyl}phenol","IUPAC Name":"4-{[2-(1-Methylpyrrolidin-2-yl)ethyl]sulfanyl}phenol","Molecular Formula":"C13H19NOS","SMILES":"CN1CCCC1CCSC1=CC=C(O)C=C1","InChI":"InChI=1/C13H19NOS/c1-14-9-2-3-11(14)8-10-16-13-6-4-12(15)5-7-13/h4-7,11,15H,2-3,8-10H2,1H3","InChIKey":"NVZGJSVPOOILDI-UHFFFAOYSA-N","Average Mass":237.36,"Monoisotopic Mass":237.11873}
{"CAS":"320345-99-1","Substance Name":"Aclidinium bromide","IUPAC Name":"(3R)-3-{[Hydroxydi(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-1-ium bromide","Molecular Formula":"C26H30BrNO4S2","SMILES":"[Br-].[H]C12CC[N+](CCCOC3=CC=CC=C3)(CC1)C[C@@H]2OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1","InChI":"InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1","InChIKey":"XLAKJQPTOJHYDR-QTQXQZBYSA-M","Average Mass":564.55,"Monoisotopic Mass":563.07996}
{"CAS":"1345970-43-5","Substance Name":"2-(2-Methoxyphenyl)-1-(1-((1-methyl-2-piperidinyl)methyl)-1H-indol-3-yl)-ethanone","IUPAC Name":"2-(2-Methoxyphenyl)-1-{1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}ethan-1-one","Molecular Formula":"C24H28N2O2","SMILES":"COC1=CC=CC=C1CC(=O)C1=CN(CC2CCCCN2C)C2=C1C=CC=C2","InChI":"InChI=1/C24H28N2O2/c1-25-14-8-7-10-19(25)16-26-17-21(20-11-4-5-12-22(20)26)23(27)15-18-9-3-6-13-24(18)28-2/h3-6,9,11-13,17,19H,7-8,10,14-16H2,1-2H3","InChIKey":"AJSBNWAHEDVQJT-UHFFFAOYSA-N","Average Mass":376.5,"Monoisotopic Mass":376.21508}
{"CAS":"17979-81-6","Substance Name":"Sodium triethylhydroborate(1-)","Molecular Formula":"C6H16BNa","SMILES":"[Na+].CC[BH-](CC)CC","InChI":"InChI=1S/C6H16B.Na/c1-4-7(5-2)6-3;/h7H,4-6H2,1-3H3;/q-1;+1","InChIKey":"YDTZLEUIYNMRLQ-UHFFFAOYSA-N","Average Mass":121.99,"Monoisotopic Mass":122.12427}
{"CAS":"770-39-8","Substance Name":"4-Hydroxyphenylacetone","IUPAC Name":"1-(4-Hydroxyphenyl)propan-2-one","Molecular Formula":"C9H10O2","SMILES":"CC(=O)CC1=CC=C(O)C=C1","InChI":"InChI=1S/C9H10O2/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,11H,6H2,1H3","InChIKey":"VWMVAQHMFFZQGD-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"15857-43-9","Substance Name":"Selenic acid iron(2+) salt (1:1)","Molecular Formula":"FeO4Se","SMILES":"[Fe++].[O-][Se]([O-])(=O)=O","InChI":"InChI=1S/Fe.H2O4Se/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"NCHUFZYUFAWBQI-UHFFFAOYSA-L","Average Mass":198.812,"Monoisotopic Mass":199.83112}
{"CAS":"13693-07-7","Substance Name":"Rhodium hexafluoride (RhF6)","IUPAC Name":"Rhodium(6+) hexafluoride","Molecular Formula":"F6Rh","SMILES":"F[Rh](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Rh/h6*1H;/q;;;;;;+6/p-6","InChIKey":"PDNXMXVYNVZBTD-UHFFFAOYSA-H","Average Mass":216.89592,"Monoisotopic Mass":216.89592}
{"CAS":"48028-76-8","Substance Name":"Ethyl sulfate anion","IUPAC Name":"Ethyl sulfate","Molecular Formula":"C2H5O4S","SMILES":"CCOS([O-])(=O)=O","InChI":"InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)/p-1","InChIKey":"KIWBPDUYBMNFTB-UHFFFAOYSA-M","Average Mass":125.12,"Monoisotopic Mass":124.9914}
{"CAS":"60084-10-8","Substance Name":"Tiazofurin","IUPAC Name":"(1R)-1,4-Anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol","Molecular Formula":"C9H12N2O5S","SMILES":"NC(=O)C1=CSC(=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1","InChIKey":"FVRDYQYEVDDKCR-DBRKOABJSA-N","Average Mass":260.26,"Monoisotopic Mass":260.04669}
{"CAS":"113282-38-5","Substance Name":"N,N-Dinitronitramide","IUPAC Name":"N,N-Dinitronitramide","Molecular Formula":"N4O6","SMILES":"[O-][N+](=O)N([N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/N4O6/c5-2(6)1(3(7)8)4(9)10","InChIKey":"LZLKDWBQTGTOQY-UHFFFAOYSA-N","Average Mass":152.022,"Monoisotopic Mass":151.98178}
{"CAS":"150-25-4","Substance Name":"N,N-(2-Dihydroxyethyl)glycine","IUPAC Name":"N,N-Bis(2-hydroxyethyl)glycine","Molecular Formula":"C6H13NO4","SMILES":"OCCN(CCO)CC(O)=O","InChI":"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","InChIKey":"FSVCELGFZIQNCK-UHFFFAOYSA-N","Average Mass":163.173,"Monoisotopic Mass":163.08446}
{"CAS":"1679-53-4","Substance Name":"10-Hydroxydecanoic acid","IUPAC Name":"10-Hydroxydecanoic acid","Molecular Formula":"C10H20O3","SMILES":"OCCCCCCCCCC(O)=O","InChI":"InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)","InChIKey":"YJCJVMMDTBEITC-UHFFFAOYSA-N","Average Mass":188.267,"Monoisotopic Mass":188.14124}
{"CAS":"150208-28-9","Substance Name":"BD 1063","IUPAC Name":"1-[2-(3,4-Dichlorophenyl)ethyl]-4-methylpiperazine","Molecular Formula":"C13H18Cl2N2","SMILES":"CN1CCN(CCC2=CC(Cl)=C(Cl)C=C2)CC1","InChI":"InChI=1S/C13H18Cl2N2/c1-16-6-8-17(9-7-16)5-4-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3","InChIKey":"SUIZRDJCBVPASY-UHFFFAOYSA-N","Average Mass":273.2,"Monoisotopic Mass":272.0847}
{"CAS":"86-12-4","Substance Name":"Thenalidine","IUPAC Name":"1-Methyl-N-phenyl-N-[(thiophen-2-yl)methyl]piperidin-4-amine","Molecular Formula":"C17H22N2S","SMILES":"CN1CCC(CC1)N(CC1=CC=CS1)C1=CC=CC=C1","InChI":"InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3","InChIKey":"KLOHYVOVXOUKQI-UHFFFAOYSA-N","Average Mass":286.44,"Monoisotopic Mass":286.15037}
{"CAS":"37669-57-1","Substance Name":"Arfendazam","IUPAC Name":"Ethyl 7-chloro-4-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate","Molecular Formula":"C18H17ClN2O3","SMILES":"CCOC(=O)N1CCC(=O)N(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2","InChI":"InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)16-12-13(19)8-9-15(16)20/h3-9,12H,2,10-11H2,1H3","InChIKey":"NXJWVCHVPUCWJS-UHFFFAOYSA-N","Average Mass":344.8,"Monoisotopic Mass":344.09277}
{"CAS":"7790-62-7","Substance Name":"Potassium pyrosulfate","IUPAC Name":"Dipotassium disulfate","Molecular Formula":"K2O7S2","SMILES":"[K+].[K+].[O-]S(=O)(=O)OS([O-])(=O)=O","InChI":"InChI=1S/2K.H2O7S2/c;;1-8(2,3)7-9(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2","InChIKey":"KAQHZJVQFBJKCK-UHFFFAOYSA-L","Average Mass":254.31,"Monoisotopic Mass":253.83596}
{"CAS":"16752-60-6","Substance Name":"Phosphorus oxide (P4O10)","IUPAC Name":"1lambda~5~,3lambda~5~,5lambda~5~,7lambda~5~-Tricyclo[3.3.1.1~3,7~]tetraphosphoxane-1,3,5,7-tetrone","Molecular Formula":"O10P4","SMILES":"O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3","InChI":"InChI=1S/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12","InChIKey":"DLYUQMMRRRQYAE-UHFFFAOYSA-N","Average Mass":283.885,"Monoisotopic Mass":283.84419}
{"CAS":"912843-71-1","Substance Name":"Nifene F-18","IUPAC Name":"3-{[(2S)-2,5-Dihydro-1H-pyrrol-2-yl]methoxy}-2-(~18~F)fluoropyridine","Molecular Formula":"C10H11[18F]N2O","SMILES":"[18F]C1=C(OC[C@H]2NCC=C2)C=CC=N1","InChI":"InChI=1S/C10H11FN2O/c11-10-9(4-2-6-13-10)14-7-8-3-1-5-12-8/h1-4,6,8,12H,5,7H2/t8-/m0/s1/i11-1","InChIKey":"GHHQHFNDKOQCRS-IZFLLFDKSA-N","Average Mass":193.212,"Monoisotopic Mass":193.08808}
{"CAS":"109-66-0","Substance Name":"Pentane","IUPAC Name":"Pentane","Molecular Formula":"C5H12","SMILES":"CCCCC","InChI":"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChIKey":"OFBQJSOFQDEBGM-UHFFFAOYSA-N","Average Mass":72.151,"Monoisotopic Mass":72.0939}
{"CAS":"116287-14-0","Substance Name":"Lanperisone","Molecular Formula":"C15H18F3NO","SMILES":"C[C@H](CN1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C15H18F3NO/c1-11(10-19-8-2-3-9-19)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1","InChIKey":"RYZCWZZJFAKYHX-LLVKDONJSA-N","Average Mass":285.31,"Monoisotopic Mass":285.13405}
{"CAS":"92-85-3","Substance Name":"Thianthrene","IUPAC Name":"Thianthrene","Molecular Formula":"C12H8S2","SMILES":"S1C2=CC=CC=C2SC2=C1C=CC=C2","InChI":"InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H","InChIKey":"GVIJJXMXTUZIOD-UHFFFAOYSA-N","Average Mass":216.32,"Monoisotopic Mass":216.00674}
{"CAS":"642-15-9","Substance Name":"Antimycin A1","IUPAC Name":"(2R,3S,6S,7R,8R)-3-(3-Formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate (non-preferred name)","Molecular Formula":"C28H40N2O9","SMILES":"CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=CC=CC(NC=O)=C2O)[C@@H](C)OC1=O","InChI":"InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1","InChIKey":"UIFFUZWRFRDZJC-SBOOETFBSA-N","Average Mass":548.633,"Monoisotopic Mass":548.27338}
{"CAS":"38520-57-9","Substance Name":"N-Acetylcysteine amide","IUPAC Name":"N~2~-Acetyl-L-cysteinamide","Molecular Formula":"C5H10N2O2S","SMILES":"CC(=O)N[C@@H](CS)C(N)=O","InChI":"InChI=1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m0/s1","InChIKey":"UJCHIZDEQZMODR-BYPYZUCNSA-N","Average Mass":162.21,"Monoisotopic Mass":162.0463}
{"CAS":"152317-89-0","Substance Name":"Alniditan","IUPAC Name":"N~1~-{[(2R)-3,4-Dihydro-2H-1-benzopyran-2-yl]methyl}-N~3~-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine","Molecular Formula":"C17H26N4O","SMILES":"C(CNC[C@H]1CCC2=CC=CC=C2O1)CNC1=NCCCN1","InChI":"InChI=1/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)/t15-/s2","InChIKey":"QVSXOXCYXPQXMF-GGYSOQFKNA-N","Average Mass":302.422,"Monoisotopic Mass":302.21066}
{"CAS":"572-31-6","Substance Name":"(2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-3-yl alpha-L-mannopyranoside","IUPAC Name":"(2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside","Molecular Formula":"C21H22O10","SMILES":"C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1","InChIKey":"VQUPQWGKORWZII-WDPYGAQVSA-N","Average Mass":434.397,"Monoisotopic Mass":434.1213}
{"CAS":"1400742-48-4","Substance Name":"ADAMANTYL-THPINACA","IUPAC Name":"N-(Adamantan-2-yl)-1-[(oxan-4-yl)methyl]-1H-indazole-3-carboxamide","Molecular Formula":"C24H31N3O2","SMILES":"O=C(NC1C2CC3CC(C2)CC1C3)C1=NN(CC2CCOCC2)C2=C1C=CC=C2","InChI":"InChI=1S/C24H31N3O2/c28-24(25-22-18-10-16-9-17(12-18)13-19(22)11-16)23-20-3-1-2-4-21(20)27(26-23)14-15-5-7-29-8-6-15/h1-4,15-19,22H,5-14H2,(H,25,28)","InChIKey":"XFZLBNDGZVRJNJ-UHFFFAOYSA-N","Average Mass":393.531,"Monoisotopic Mass":393.24163}
{"CAS":"7789-19-7","Substance Name":"Cupric fluoride","IUPAC Name":"Copper(2+) difluoride","Molecular Formula":"CuF2","SMILES":"F[Cu]F","InChI":"InChI=1S/Cu.2FH/h;2*1H/q+2;;/p-2","InChIKey":"GWFAVIIMQDUCRA-UHFFFAOYSA-L","Average Mass":101.543,"Monoisotopic Mass":100.9264}
{"CAS":"47206-15-5","Substance Name":"5-(3-(Dimethylamino)propyl)-5,6-dihydro-11-methylene-11H-dibenz(b,e)azepine","IUPAC Name":"N,N-Dimethyl-3-(11-methylidene-6,11-dihydro-5H-dibenzo[b,e]azepin-5-yl)propan-1-amine","Molecular Formula":"C20H24N2","SMILES":"CN(C)CCCN1CC2=CC=CC=C2C(=C)C2=CC=CC=C12","InChI":"InChI=1S/C20H24N2/c1-16-18-10-5-4-9-17(18)15-22(14-8-13-21(2)3)20-12-7-6-11-19(16)20/h4-7,9-12H,1,8,13-15H2,2-3H3","InChIKey":"VXCSCOXOGWUYKK-UHFFFAOYSA-N","Average Mass":292.426,"Monoisotopic Mass":292.19395}
{"CAS":"373-53-5","Substance Name":"Fluoro(iodo)methane","IUPAC Name":"Fluoro(iodo)methane","Molecular Formula":"CH2FI","SMILES":"FCI","InChI":"InChI=1S/CH2FI/c2-1-3/h1H2","InChIKey":"XGVXNTVBGYLJIR-UHFFFAOYSA-N","Average Mass":159.93,"Monoisotopic Mass":159.91852}
{"CAS":"59995-64-1","Substance Name":"(+)-Thienamycin","IUPAC Name":"(5R,6S)-3-[(2-Aminoethyl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid","Molecular Formula":"C11H16N2O4S","SMILES":"[H][C@]12CC(SCCN)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O","InChI":"InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1","InChIKey":"WKDDRNSBRWANNC-ATRFCDNQSA-N","Average Mass":272.32,"Monoisotopic Mass":272.08308}
{"CAS":"7783-40-6","Substance Name":"Magnesium difluoride","IUPAC Name":"Magnesium difluoride","Molecular Formula":"F2Mg","SMILES":"[F-].[F-].[Mg++]","InChI":"InChI=1S/2FH.Mg/h2*1H;/q;;+2/p-2","InChIKey":"ORUIBWPALBXDOA-UHFFFAOYSA-L","Average Mass":62.302,"Monoisotopic Mass":61.98185}
{"CAS":"168010-10-4","Substance Name":"Foeniculoside I","Molecular Formula":"C48H42O14","SMILES":"OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2)[C@H]2[C@@H](OC3=CC(O)=CC([C@@H]4[C@H](OC5=CC(O)=CC(\\C=C\\C6=CC=C(O)C=C6)=C45)C4=CC=C(O)C=C4)=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-17-27(16-31(53)18-34)40-41-35(19-33(55)21-37(41)61-46(40)24-5-11-29(51)12-6-24)42-39-26(4-1-23-2-9-28(50)10-3-23)15-32(54)20-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1+/t38-,40-,42+,43-,44+,45-,46+,47-,48-/s2","InChIKey":"SZKVNSODIJRAET-GSYXCFMANA-N","Average Mass":842.85,"Monoisotopic Mass":842.25746}
{"CAS":"885060-09-3","Substance Name":"Filanesib","IUPAC Name":"(2S)-2-(3-Aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3(2H)-carboxamide","Molecular Formula":"C20H22F2N4O2S","SMILES":"CON(C)C(=O)N1N=C(S[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1","InChI":"InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1","InChIKey":"LLXISKGBWFTGEI-FQEVSTJZSA-N","Average Mass":420.48,"Monoisotopic Mass":420.14315}
{"CAS":"80657-57-4","Substance Name":"Roche ester (S)","IUPAC Name":"Methyl (2S)-3-hydroxy-2-methylpropanoate","Molecular Formula":"C5H10O3","SMILES":"COC(=O)[C@@H](C)CO","InChI":"InChI=1S/C5H10O3/c1-4(3-6)5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1","InChIKey":"ATCCIZURPPEVIZ-BYPYZUCNSA-N","Average Mass":118.132,"Monoisotopic Mass":118.06299}
{"CAS":"13760-80-0","Substance Name":"Ytterbium fluoride (YbF3)","IUPAC Name":"Ytterbium(3+) trifluoride","Molecular Formula":"F3Yb","SMILES":"F[Yb](F)F","InChI":"InChI=1S/3FH.Yb/h3*1H;/q;;;+3/p-3","InChIKey":"XASAPYQVQBKMIN-UHFFFAOYSA-K","Average Mass":230.049,"Monoisotopic Mass":230.93408}
{"CAS":"1640293-37-3","Substance Name":"Cyclopenta[3,4]pyrrolo[2,1-c]-1,2,4-triazole, 5,5a,6,7,8,8a-hexahydro-3-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-, (5aR,8aS)-","Molecular Formula":"C21H26F3N5","SMILES":"[H][C@@]12CCC[C@]1([H])C1=NN=C(CCN3CCN(CC3)C3=CC=CC(=C3)C(F)(F)F)N1C2","InChI":"InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1","InChIKey":"BNRMWKUVWLKDQJ-YJBOKZPZSA-N","Average Mass":405.469,"Monoisotopic Mass":405.21403}
{"CAS":"58-97-9","Substance Name":"5'-Uridylic acid","IUPAC Name":"5'-Uridylic acid","Molecular Formula":"C9H13N2O9P","SMILES":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","InChIKey":"DJJCXFVJDGTHFX-XVFCMESISA-N","Average Mass":324.182,"Monoisotopic Mass":324.03587}
{"CAS":"73-07-4","Substance Name":"Propazepine","IUPAC Name":"3-(6,11-Dihydro-5H-dibenzo[b,e]azepin-5-yl)-N,N-dimethylpropan-1-amine","Molecular Formula":"C19H24N2","SMILES":"CN(C)CCCN1CC2=CC=CC=C2CC2=CC=CC=C12","InChI":"InChI=1S/C19H24N2/c1-20(2)12-7-13-21-15-18-10-4-3-8-16(18)14-17-9-5-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3","InChIKey":"UKCVXGBHVGMFCN-UHFFFAOYSA-N","Average Mass":280.415,"Monoisotopic Mass":280.19395}
{"CAS":"23094-69-1","Substance Name":"Corilagin","IUPAC Name":"1,2,3,11,16,17,18,19-Octahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10H-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecin-10-yl 3,4,5-trihydroxybenzoate","Molecular Formula":"C27H22O18","SMILES":"OC1C2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC1C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2","InChI":"InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2","InChIKey":"TUSDEZXZIZRFGC-UHFFFAOYSA-N","Average Mass":634.455,"Monoisotopic Mass":634.08061}
{"CAS":"1192-62-7","Substance Name":"2-Acetylfuran","IUPAC Name":"1-(Furan-2-yl)ethan-1-one","Molecular Formula":"C6H6O2","SMILES":"CC(=O)C1=CC=CO1","InChI":"InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3","InChIKey":"IEMMBWWQXVXBEU-UHFFFAOYSA-N","Average Mass":110.112,"Monoisotopic Mass":110.03678}
{"CAS":"NOCAS_864591","Substance Name":"9-Methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane","IUPAC Name":"9-Methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane","Molecular Formula":"C16H23NO","SMILES":"COC1(C2CCCC1CN(C)C2)C1=CC=CC=C1","InChI":"InChI=1/C16H23NO/c1-17-11-14-9-6-10-15(12-17)16(14,18-2)13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3","InChIKey":"YFFNPIAPUDUYAU-UHFFFAOYSA-N","Average Mass":245.366,"Monoisotopic Mass":245.17796}
{"CAS":"12068-90-5","Substance Name":"Mercury telluride (HgTe)","IUPAC Name":"(Tellurido)mercury","Molecular Formula":"HgTe","SMILES":"[Te]=[Hg]","InChI":"InChI=1S/Hg.Te","InChIKey":"VCEXCCILEWFFBG-UHFFFAOYSA-N","Average Mass":328.19,"Monoisotopic Mass":331.87687}
{"CAS":"3483-12-3","Substance Name":"Dithiothreitol","IUPAC Name":"(2S,3S)-1,4-Bis(sulfanyl)butane-2,3-diol","Molecular Formula":"C4H10O2S2","SMILES":"O[C@H](CS)[C@H](O)CS","InChI":"InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/s2","InChIKey":"VHJLVAABSRFDPM-QWWZWVQMSA-N","Average Mass":154.24,"Monoisotopic Mass":154.01222}
{"CAS":"10567-69-8","Substance Name":"Barium diiodate","IUPAC Name":"Barium diiodate","Molecular Formula":"BaI2O6","SMILES":"[Ba++].[O-][I](=O)=O.[O-][I](=O)=O","InChI":"InChI=1S/Ba.2HIO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2","InChIKey":"GASILTKHXWGKMG-UHFFFAOYSA-L","Average Mass":487.13,"Monoisotopic Mass":487.68367}
{"CAS":"186459-75-6","Substance Name":"2,2'-[Ethane-1,2-diylbis(azanediyl)]dibutanedioic acid","IUPAC Name":"2,2'-[Ethane-1,2-diylbis(azanediyl)]dibutanedioic acid (non-preferred name)","Molecular Formula":"C10H16N2O8","SMILES":"OC(=O)CC(NCCNC(CC(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","InChIKey":"VKZRWSNIWNFCIQ-UHFFFAOYSA-N","Average Mass":292.244,"Monoisotopic Mass":292.09067}
{"CAS":"NOCAS_1030333","Substance Name":"O-Phenyl-3-iodotyramine","Molecular Formula":"C14H14INO","SMILES":"NCCC1=CC(I)=C(OC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C14H14INO/c15-13-10-11(8-9-16)6-7-14(13)17-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2","InChIKey":"GKFDZUBZKRFXNN-UHFFFAOYSA-N","Average Mass":339.176,"Monoisotopic Mass":339.01201}
{"CAS":"14116-06-4","Substance Name":"alpha-Methyl-p-(methylthio)phenethylamine","IUPAC Name":"1-[4-(Methylsulfanyl)phenyl]propan-2-amine","Molecular Formula":"C10H15NS","SMILES":"CSC1=CC=C(CC(C)N)C=C1","InChI":"InChI=1S/C10H15NS/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3","InChIKey":"OLEWMKVPSUCNLG-UHFFFAOYSA-N","Average Mass":181.3,"Monoisotopic Mass":181.09252}
{"CAS":"10553-31-8","Substance Name":"Barium bromide (BaBr2)","IUPAC Name":"Barium dibromide","Molecular Formula":"BaBr2","SMILES":"[Br-].[Br-].[Ba++]","InChI":"InChI=1S/Ba.2BrH/h;2*1H/q+2;;/p-2","InChIKey":"NKQIMNKPSDEDMO-UHFFFAOYSA-L","Average Mass":297.135,"Monoisotopic Mass":295.74192}
{"CAS":"10431-98-8","Substance Name":"Oxazole, 2-ethyl-4,5-dihydro-","IUPAC Name":"2-Ethyl-4,5-dihydro-1,3-oxazole","Molecular Formula":"C5H9NO","SMILES":"CCC1=NCCO1","InChI":"InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3","InChIKey":"NYEZZYQZRQDLEH-UHFFFAOYSA-N","Average Mass":99.133,"Monoisotopic Mass":99.06841}
{"CAS":"533-31-3","Substance Name":"Sesamol","IUPAC Name":"2H-1,3-Benzodioxol-5-ol","Molecular Formula":"C7H6O3","SMILES":"OC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2","InChIKey":"LUSZGTFNYDARNI-UHFFFAOYSA-N","Average Mass":138.122,"Monoisotopic Mass":138.03169}
{"CAS":"18259-37-5","Substance Name":"2-(Ethylamino)-1-phenyl-1-propanone","IUPAC Name":"2-(Ethylamino)-1-phenylpropan-1-one","Molecular Formula":"C11H15NO","SMILES":"CCNC(C)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C11H15NO/c1-3-12-9(2)11(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3","InChIKey":"LYMHIBZGTAPASQ-UHFFFAOYSA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"50471-44-8","Substance Name":"Vinclozolin","IUPAC Name":"3-(3,5-Dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione","Molecular Formula":"C12H9Cl2NO3","SMILES":"CC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C","InChI":"InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3","InChIKey":"FSCWZHGZWWDELK-UHFFFAOYSA-N","Average Mass":286.11,"Monoisotopic Mass":284.99595}
{"CAS":"2759-28-6","Substance Name":"1-Benzylpiperazine","IUPAC Name":"1-Benzylpiperazine","Molecular Formula":"C11H16N2","SMILES":"C(N1CCNCC1)C1=CC=CC=C1","InChI":"InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2","InChIKey":"IQXXEPZFOOTTBA-UHFFFAOYSA-N","Average Mass":176.263,"Monoisotopic Mass":176.13135}
{"CAS":"NOCAS_1337092","Substance Name":"3‐[6‐(Benzyloxy)naphthalen‐2‐yl]‐2,2‐ dimethylpentan‐1‐ol","Molecular Formula":"C24H28O2","SMILES":"CCC(C1=CC=C2C=C(OCC3=CC=CC=C3)C=CC2=C1)C(C)(C)CO","InChI":"InChI=1/C24H28O2/c1-4-23(24(2,3)17-25)21-11-10-20-15-22(13-12-19(20)14-21)26-16-18-8-6-5-7-9-18/h5-15,23,25H,4,16-17H2,1-3H3","InChIKey":"FRDCVULRLQYMDS-UHFFFAOYNA-N","Average Mass":348.486,"Monoisotopic Mass":348.20893}
{"CAS":"344-04-7","Substance Name":"Bromopentafluorobenzene","IUPAC Name":"1-Bromo-2,3,4,5,6-pentafluorobenzene","Molecular Formula":"C6BrF5","SMILES":"FC1=C(F)C(F)=C(Br)C(F)=C1F","InChI":"InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9","InChIKey":"XEKTVXADUPBFOA-UHFFFAOYSA-N","Average Mass":246.962,"Monoisotopic Mass":245.91035}
{"CAS":"108050-54-0","Substance Name":"Tilmicosin","IUPAC Name":"[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyc\nlohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside","Molecular Formula":"C46H80N2O13","SMILES":"CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC","InChI":"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1","InChIKey":"JTSDBFGMPLKDCD-XVFHVFLVSA-N","Average Mass":869.147,"Monoisotopic Mass":868.56604}
{"CAS":"55623-03-5","Substance Name":"Adosterol","IUPAC Name":"6beta-(Iodomethyl)-19-norcholest-5(10)-en-3beta-ol","Molecular Formula":"C27H45IO","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](CI)C4=C(CC[C@H](O)C4)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1","InChIKey":"QJHZPCLORSPENH-YVJYXHLXSA-N","Average Mass":512.56,"Monoisotopic Mass":512.25151}
{"CAS":"131889-82-2","Substance Name":"Plicatin A","IUPAC Name":"Methyl (2E)-3-{4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]phenyl}prop-2-enoate","Molecular Formula":"C15H18O4","SMILES":"COC(=O)\\C=C\\C1=CC=C(O)C(C[C@@H](O)C(C)=C)=C1","InChI":"InChI=1S/C15H18O4/c1-10(2)14(17)9-12-8-11(4-6-13(12)16)5-7-15(18)19-3/h4-8,14,16-17H,1,9H2,2-3H3/b7-5+/t14-/m1/s1","InChIKey":"ROCPNNHDHKREAV-HZRUHFOJSA-N","Average Mass":262.305,"Monoisotopic Mass":262.12051}
{"CAS":"NOCAS_1045889","Substance Name":"Plakohypaphorine A","Molecular Formula":"C14H18IN2O2","SMILES":"C[N+](C)(C)[C@@H](CC1=CNC2=C1C=CC=C2I)C(O)=O","InChI":"InChI=1S/C14H17IN2O2/c1-17(2,3)12(14(18)19)7-9-8-16-13-10(9)5-4-6-11(13)15/h4-6,8,12,16H,7H2,1-3H3/p+1/t12-/m0/s1","InChIKey":"MCEBBCIJDLGHBS-LBPRGKRZSA-O","Average Mass":373.214,"Monoisotopic Mass":373.04075}
{"CAS":"65350-86-9","Substance Name":"(2R,3S)-3-Methoxy-3',4',5,7-flavantetrol","Molecular Formula":"C16H16O6","SMILES":"CO[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O","InChI":"InChI=1S/C16H16O6/c1-21-15-7-10-12(19)5-9(17)6-14(10)22-16(15)8-2-3-11(18)13(20)4-8/h2-6,15-20H,7H2,1H3/t15-,16+/m0/s1","InChIKey":"PDHSAQOQVUXZGQ-JKSUJKDBSA-N","Average Mass":304.298,"Monoisotopic Mass":304.09469}
{"CAS":"7783-55-3","Substance Name":"Phosphorus trifluoride","IUPAC Name":"Phosphorous trifluoride","Molecular Formula":"F3P","SMILES":"FP(F)F","InChI":"InChI=1S/F3P/c1-4(2)3","InChIKey":"WKFBZNUBXWCCHG-UHFFFAOYSA-N","Average Mass":87.96897,"Monoisotopic Mass":87.96897}
{"CAS":"NOCAS_1045613","Substance Name":"Acutifolin A","Molecular Formula":"C20H22O4","SMILES":"[H][C@]1(CC[C@]2(O)C=CC(=O)[C@@]1(CC=C(C)C)C2=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C20H22O4/c1-13(2)7-12-20-16(14-3-5-15(21)6-4-14)8-10-19(24,18(20)23)11-9-17(20)22/h3-7,9,11,16,21,24H,8,10,12H2,1-2H3/t16-,19-,20-/m0/s1","InChIKey":"LDQGHYBYTNQNFR-VDGAXYAQSA-N","Average Mass":326.392,"Monoisotopic Mass":326.15181}
{"CAS":"130445-55-5","Substance Name":"5-Methoxyindolyl-2-methylamine","IUPAC Name":"1-(5-Methoxy-1H-indol-2-yl)methanamine","Molecular Formula":"C10H12N2O","SMILES":"COC1=CC2=C(NC(CN)=C2)C=C1","InChI":"InChI=1S/C10H12N2O/c1-13-9-2-3-10-7(5-9)4-8(6-11)12-10/h2-5,12H,6,11H2,1H3","InChIKey":"UGMMLOHVKZGOJU-UHFFFAOYSA-N","Average Mass":176.219,"Monoisotopic Mass":176.09496}
{"CAS":"7047-99-6","Substance Name":"Cerium oxalate"}
{"CAS":"104-98-3","Substance Name":"Urocanic acid","IUPAC Name":"3-(1H-Imidazol-4-yl)prop-2-enoic acid","Molecular Formula":"C6H6N2O2","SMILES":"OC(=O)C=CC1=CNC=N1","InChI":"InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)","InChIKey":"LOIYMIARKYCTBW-UHFFFAOYSA-N","Average Mass":138.126,"Monoisotopic Mass":138.04293}
{"CAS":"155633-54-8","Substance Name":"Drometrizole trisiloxane","IUPAC Name":"2-(2H-Benzotriazol-2-yl)-6-[3-(1,1,1,3,5,5,5-heptamethyltrisiloxan-3-yl)-2-methylpropyl]-4-methylphenol","Molecular Formula":"C24H39N3O3Si3","SMILES":"CC(CC1=C(O)C(=CC(C)=C1)N1N=C2C=CC=CC2=N1)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C","InChI":"InChI=1S/C24H39N3O3Si3/c1-18-14-20(15-19(2)17-33(9,29-31(3,4)5)30-32(6,7)8)24(28)23(16-18)27-25-21-12-10-11-13-22(21)26-27/h10-14,16,19,28H,15,17H2,1-9H3","InChIKey":"HUVYTMDMDZRHBN-UHFFFAOYSA-N","Average Mass":501.849,"Monoisotopic Mass":501.22992}
{"CAS":"480-23-9","Substance Name":"Orobol","IUPAC Name":"3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC(O)=C2C(OC=C(C2=O)C2=CC(O)=C(O)C=C2)=C1","InChI":"InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H","InChIKey":"IOYHCQBYQJQBSK-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"9000-70-8","Substance Name":"Gelatin"}
{"CAS":"372-93-0","Substance Name":"1-Butanol, 4-fluoro-","IUPAC Name":"4-Fluorobutan-1-ol","Molecular Formula":"C4H9FO","SMILES":"OCCCCF","InChI":"InChI=1S/C4H9FO/c5-3-1-2-4-6/h6H,1-4H2","InChIKey":"SHOBGSRUFRALBO-UHFFFAOYSA-N","Average Mass":92.113,"Monoisotopic Mass":92.06374}
{"CAS":"2036-77-3","Substance Name":"16alpha-Methyl-11-oxoprednisolone","IUPAC Name":"17,21-Dihydroxy-16alpha-methylpregna-1,4-diene-3,11,20-trione","Molecular Formula":"C22H28O5","SMILES":"[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,19-,20+,21+,22+/m1/s1","InChIKey":"PIDANAQULIKBQS-VUOZLLHNSA-N","Average Mass":372.461,"Monoisotopic Mass":372.19367}
{"CAS":"29836-26-8","Substance Name":"Octyl beta-D-glucopyranoside","IUPAC Name":"Octyl beta-D-glucopyranoside","Molecular Formula":"C14H28O6","SMILES":"CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1","InChIKey":"HEGSGKPQLMEBJL-RKQHYHRCSA-N","Average Mass":292.372,"Monoisotopic Mass":292.18859}
{"CAS":"18624-44-7","Substance Name":"Iron hydroxide (Fe(OH)2)","IUPAC Name":"Iron(2+) dihydroxide","Molecular Formula":"FeH2O2","SMILES":"O[Fe]O","InChI":"InChI=1S/Fe.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"NCNCGGDMXMBVIA-UHFFFAOYSA-L","Average Mass":89.859,"Monoisotopic Mass":89.94042}
{"CAS":"85622-95-3","Substance Name":"Mitozolomide","IUPAC Name":"3-(2-Chloroethyl)-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide","Molecular Formula":"C7H7ClN6O2","SMILES":"NC(=O)C1=C2N=NN(CCCl)C(=O)N2C=N1","InChI":"InChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)","InChIKey":"QXYYYPFGTSJXNS-UHFFFAOYSA-N","Average Mass":242.62,"Monoisotopic Mass":242.0319}
{"CAS":"5137-55-3","Substance Name":"Methyltrioctylammonium chloride","IUPAC Name":"N-Methyl-N,N-dioctyloctan-1-aminium chloride","Molecular Formula":"C25H54ClN","SMILES":"[Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC","InChI":"InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1","InChIKey":"XKBGEWXEAPTVCK-UHFFFAOYSA-M","Average Mass":404.16,"Monoisotopic Mass":403.39448}
{"CAS":"121032-29-9","Substance Name":"Nelarabine","IUPAC Name":"9-beta-D-Arabinofuranosyl-6-methoxy-9H-purin-2-amine","Molecular Formula":"C11H15N5O5","SMILES":"COC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)C2=NC(N)=N1","InChI":"InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1","InChIKey":"IXOXBSCIXZEQEQ-UHTZMRCNSA-N","Average Mass":297.271,"Monoisotopic Mass":297.10732}
{"CAS":"99-87-6","Substance Name":"p-Cymene","IUPAC Name":"1-Methyl-4-(propan-2-yl)benzene","Molecular Formula":"C10H14","SMILES":"CC(C)C1=CC=C(C)C=C1","InChI":"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3","InChIKey":"HFPZCAJZSCWRBC-UHFFFAOYSA-N","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"80-63-7","Substance Name":"Methyl 2-chloroacrylate","IUPAC Name":"Methyl 2-chloroprop-2-enoate","Molecular Formula":"C4H5ClO2","SMILES":"COC(=O)C(Cl)=C","InChI":"InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3","InChIKey":"AWJZTPWDQYFQPQ-UHFFFAOYSA-N","Average Mass":120.53,"Monoisotopic Mass":119.99781}
{"CAS":"378746-64-6","Substance Name":"Nemonoxacin","IUPAC Name":"7-[(3S,5S)-3-Amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C20H25N3O4","SMILES":"[H][C@@]1(C)CN(C[C@@]([H])(N)C1)C1=C(OC)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O","InChI":"InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12-/m0/s1","InChIKey":"AVPQPGFLVZTJOR-RYUDHWBXSA-N","Average Mass":371.437,"Monoisotopic Mass":371.18451}
{"CAS":"512-15-2","Substance Name":"Cyclopentolate","IUPAC Name":"2-(Dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate","Molecular Formula":"C17H25NO3","SMILES":"CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1","InChI":"InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3","InChIKey":"SKYSRIRYMSLOIN-UHFFFAOYSA-N","Average Mass":291.391,"Monoisotopic Mass":291.18344}
{"CAS":"5945-86-8","Substance Name":"Nimbin","IUPAC Name":"Methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-5-(acetyloxy)-2-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-\n6-carboxylate","Molecular Formula":"C30H36O9","SMILES":"COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)C2=COC=C2)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC","InChI":"InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1","InChIKey":"NHOIBRJOQAYBJT-IMGVWCFESA-N","Average Mass":540.609,"Monoisotopic Mass":540.23593}
{"CAS":"117946-91-5","Substance Name":"Luzindole","IUPAC Name":"N-[2-(2-Benzyl-1H-indol-3-yl)ethyl]acetamide","Molecular Formula":"C19H20N2O","SMILES":"CC(=O)NCCC1=C(CC2=CC=CC=C2)NC2=CC=CC=C12","InChI":"InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)","InChIKey":"WVVXBPKOIZGVNS-UHFFFAOYSA-N","Average Mass":292.382,"Monoisotopic Mass":292.15756}
{"CAS":"NOCAS_1027094","Substance Name":"Dihydroxy(dioxo)xenon","Molecular Formula":"H2O4Xe","SMILES":"O[Xe](O)(=O)=O","InChI":"InChI=1S/H2O4Xe/c1-5(2,3)4/h1-2H","InChIKey":"HRLLZBGOCZURJC-UHFFFAOYSA-N","Average Mass":197.305,"Monoisotopic Mass":197.89946}
{"CAS":"3432-99-3","Substance Name":"N-[4-(1-Hydroxy-3-imino-3,4,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzoyl]glutamic acid","IUPAC Name":"N-{4-[(6aR)-1-Hydroxy-3-imino-3,4,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}glutamic acid","Molecular Formula":"C20H23N7O6","SMILES":"[H]C(CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N1CN2C3=C(NC[C@]2([H])C1)NC(=N)N=C3O)C(O)=O","InChI":"InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13?/m1/s1","InChIKey":"QYNUQALWYRSVHF-PZORYLMUSA-N","Average Mass":457.447,"Monoisotopic Mass":457.17098}
{"CAS":"482-39-3","Substance Name":"Afzelin","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside","Molecular Formula":"C21H20O10","SMILES":"C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1","InChIKey":"SOSLMHZOJATCCP-AEIZVZFYSA-N","Average Mass":432.381,"Monoisotopic Mass":432.10565}
{"CAS":"125-51-9","Substance Name":"Pipenzolate bromide","IUPAC Name":"1-Ethyl-3-{[hydroxy(diphenyl)acetyl]oxy}-1-methylpiperidin-1-ium bromide","Molecular Formula":"C22H28BrNO3","SMILES":"[Br-].CC[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1","InChIKey":"XEDCWWFPZMHXCM-UHFFFAOYSA-M","Average Mass":434.374,"Monoisotopic Mass":433.12526}
{"CAS":"35607-66-0","Substance Name":"Cefoxitin","IUPAC Name":"(6R,7S)-3-[(Carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H17N3O7S2","SMILES":"CO[C@]1(NC(=O)CC2=CC=CS2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1","InChIKey":"WZOZEZRFJCJXNZ-ZBFHGGJFSA-N","Average Mass":427.45,"Monoisotopic Mass":427.05079}
{"CAS":"522-75-8","Substance Name":"Benzo[b]thiophen-3(2H)-one, 2-(3-oxobenzo[b]thien-2(3H)-ylidene)-","IUPAC Name":"(2Z)-2-(3-Oxo-1-benzothiophen-2(3H)-ylidene)-1-benzothiophen-3(2H)-one","Molecular Formula":"C16H8O2S2","SMILES":"O=C1C(SC2=C1C=CC=C2)=C1SC2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H","InChIKey":"JOUDBUYBGJYFFP-UHFFFAOYSA-N","Average Mass":296.36,"Monoisotopic Mass":295.99657}
{"CAS":"10101-88-9","Substance Name":"Trisodium thiophosphate","IUPAC Name":"Trisodium phosphorothioate","Molecular Formula":"Na3O3PS","SMILES":"[Na+].[Na+].[Na+].[O-]P([O-])([O-])=S","InChI":"InChI=1S/3Na.H3O3PS/c;;;1-4(2,3)5/h;;;(H3,1,2,3,5)/q3*+1;/p-3","InChIKey":"RIFYBBXGYKFBFC-UHFFFAOYSA-K","Average Mass":180,"Monoisotopic Mass":179.89989}
{"CAS":"1194508-25-2","Substance Name":"Edivoxetine","IUPAC Name":"2-(5-Fluoro-2-methoxyphenyl)-1-(morpholin-2-yl)-1-(oxan-4-yl)ethan-1-ol","Molecular Formula":"C18H26FNO4","SMILES":"COC1=C(C[C@@](O)(C2CCOCC2)[C@@H]2CNCCO2)C=C(F)C=C1","InChI":"InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1","InChIKey":"CPBHSHYQQLFAPW-ZWKOTPCHSA-N","Average Mass":339.407,"Monoisotopic Mass":339.18459}
{"CAS":"429-41-4","Substance Name":"Tetra-n-butylammonium fluoride","IUPAC Name":"N,N,N-Tributylbutan-1-aminium fluoride","Molecular Formula":"C16H36FN","SMILES":"[F-].CCCC[N+](CCCC)(CCCC)CCCC","InChI":"InChI=1S/C16H36N.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1","InChIKey":"FPGGTKZVZWFYPV-UHFFFAOYSA-M","Average Mass":261.469,"Monoisotopic Mass":261.28318}
{"CAS":"459644-20-3","Substance Name":"Arylomycin A2","Molecular Formula":"C32H40N6O11","SMILES":"[H][C@](CO)(N(C)C(C)=O)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@]1([H])C2=CC(=C(O)C=C2)C2=C(O)C=CC(C[C@]([H])(NC(=O)[C@H](C)NC1=O)C(O)=O)=C2","InChI":"InChI=1S/C32H40N6O11/c1-15(34-30(46)23(14-39)37(4)17(3)40)28(44)33-13-26(43)38(5)27-19-7-9-25(42)21(12-19)20-10-18(6-8-24(20)41)11-22(32(48)49)36-29(45)16(2)35-31(27)47/h6-10,12,15-16,22-23,27,39,41-42H,11,13-14H2,1-5H3,(H,33,44)(H,34,46)(H,35,47)(H,36,45)(H,48,49)/t15-,16+,22+,23-,27+/m1/s1","InChIKey":"TUPFYYWHWXBPLS-YGBZZOJMSA-N","Average Mass":684.703,"Monoisotopic Mass":684.27551}
{"CAS":"189388-22-5","Substance Name":"Endomorphin 1","IUPAC Name":"L-Tyrosyl-L-prolyl-L-tryptophyl-L-phenylalaninamide","Molecular Formula":"C34H38N6O5","SMILES":"N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","InChI":"InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1","InChIKey":"ZEXLJFNSKAHNFH-SYKYGTKKSA-N","Average Mass":610.715,"Monoisotopic Mass":610.29037}
{"CAS":"2944-66-3","Substance Name":"Ferric oxalate","IUPAC Name":"Bis[ethanedioato(2-)-kappa~2~O~1~,O~2~][mu-ethanedioato(2-)-1kappa~2~O~1~,O'~2~:2kappa~2~O~2~,O'~1~]diiron","Molecular Formula":"C6Fe2O12","SMILES":"[Fe+3].[Fe+3].[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O.[O-]C(=O)C([O-])=O","InChI":"InChI=1S/3C2H2O4.2Fe/c3*3-1(4)2(5)6;;/h3*(H,3,4)(H,5,6);;/q;;;2*+3/p-6","InChIKey":"VEPSWGHMGZQCIN-UHFFFAOYSA-H","Average Mass":375.744,"Monoisotopic Mass":375.80885}
{"CAS":"903574-41-4","Substance Name":"Hexacyclinol","Molecular Formula":"C23H28O7","SMILES":"[H][C@@]12O[C@]1([H])C(=O)[C@@]13[C@H](O[C@@H]2[C@@]1([H])[C@]1([H])[C@@H](O)[C@]2([H])O[C@]2([H])C(=O)C1=C[C@@H]3C(C)(C)OC)C=C(C)C","InChI":"InChI=1S/C23H28O7/c1-8(2)6-11-23-10(22(3,4)27-5)7-9-12(15(25)18-17(29-18)14(9)24)13(23)16(28-11)19-20(30-19)21(23)26/h6-7,10-13,15-20,25H,1-5H3/t10-,11-,12-,13-,15-,16-,17-,18+,19+,20+,23+/m1/s1","InChIKey":"PFZFRWWDGXFULQ-NHFKQXEKSA-N","Average Mass":416.47,"Monoisotopic Mass":416.1835}
{"CAS":"12254-64-7","Substance Name":"Americium oxide (Am2O3)"}
{"CAS":"NOCAS_1030338","Substance Name":"6-Chloro-5-ethoxy-N-(pyridin-2-yl)indoline-1-carboxamide","Molecular Formula":"C16H16ClN3O2","SMILES":"CCOC1=C(Cl)C=C2N(CCC2=C1)C(=O)NC1=NC=CC=C1","InChI":"InChI=1S/C16H16ClN3O2/c1-2-22-14-9-11-6-8-20(13(11)10-12(14)17)16(21)19-15-5-3-4-7-18-15/h3-5,7,9-10H,2,6,8H2,1H3,(H,18,19,21)","InChIKey":"OCFLVVOXCVJFTI-UHFFFAOYSA-N","Average Mass":317.77,"Monoisotopic Mass":317.0931}
{"CAS":"105-39-5","Substance Name":"Ethyl chloroacetate","IUPAC Name":"Ethyl chloroacetate","Molecular Formula":"C4H7ClO2","SMILES":"CCOC(=O)CCl","InChI":"InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3","InChIKey":"VEUUMBGHMNQHGO-UHFFFAOYSA-N","Average Mass":122.55,"Monoisotopic Mass":122.01346}
{"CAS":"23983-19-9","Substance Name":"(17β)-17-Hydroxy-2,2,17-trimethylestra-4,9,11-trien-3-one","Molecular Formula":"C21H28O2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)C=CC1=C3CC(C)(C)C(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H28O2/c1-19(2)12-16-13(11-18(19)22)5-6-15-14(16)7-9-20(3)17(15)8-10-21(20,4)23/h7,9,11,15,17,23H,5-6,8,10,12H2,1-4H3/t15-,17+,20+,21+/m1/s1","InChIKey":"VFKZTCQVCJGPGF-GWKIZSTFSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"18820-29-6","Substance Name":"Manganese(2+) sulfide","IUPAC Name":"(Sulfido)manganese","Molecular Formula":"MnS","SMILES":"S=[Mn]","InChI":"InChI=1S/Mn.S","InChIKey":"CADICXFYUNYKGD-UHFFFAOYSA-N","Average Mass":87,"Monoisotopic Mass":86.91012}
{"CAS":"56271-20-6","Substance Name":"Arborane","Molecular Formula":"C30H52","SMILES":"[H][C@]12CC[C@@H](C(C)C)[C@]1(C)CC[C@@]1(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]21C","InChI":"InChI=1S/C30H52/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22-,23+,24-,25-,27+,28-,29-,30+/m0/s1","InChIKey":"UFBGZWVLKQSSJS-DEJKXBRXSA-N","Average Mass":412.746,"Monoisotopic Mass":412.4069}
{"CAS":"620-05-3","Substance Name":"Benzene, (iodomethyl)-","IUPAC Name":"(Iodomethyl)benzene","Molecular Formula":"C7H7I","SMILES":"ICC1=CC=CC=C1","InChI":"InChI=1S/C7H7I/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","InChIKey":"XJTQJERLRPWUGL-UHFFFAOYSA-N","Average Mass":218.037,"Monoisotopic Mass":217.95925}
{"CAS":"NOCAS_1045957","Substance Name":"SD Alcohol 35-A"}
{"CAS":"119817-90-2","Substance Name":"Dexloxiglumide","IUPAC Name":"N~2~-(3,4-Dichlorobenzoyl)-N-(3-methoxypropyl)-N-pentyl-D-alpha-glutamine","Molecular Formula":"C21H30Cl2N2O5","SMILES":"CCCCCN(CCCOC)C(=O)[C@@H](CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1","InChIKey":"QNQZBKQEIFTHFZ-GOSISDBHSA-N","Average Mass":461.38,"Monoisotopic Mass":460.15318}
{"CAS":"41552-82-3","Substance Name":"N6-Cyclopentyladenosine","IUPAC Name":"N-Cyclopentyl-9-D-ribofuranosyl-9H-purin-6-amine","Molecular Formula":"C15H21N5O4","SMILES":"OC[C@H]1OC([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2NC1CCCC1","InChI":"InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15?/m1/s1","InChIKey":"SQMWSBKSHWARHU-FJFSNTMWSA-N","Average Mass":335.364,"Monoisotopic Mass":335.15935}
{"CAS":"924-73-2","Substance Name":"Ethyl 3-aminopropanoate","IUPAC Name":"Ethyl beta-alaninate","Molecular Formula":"C5H11NO2","SMILES":"CCOC(=O)CCN","InChI":"InChI=1S/C5H11NO2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3","InChIKey":"GSQBIOQCECCMOQ-UHFFFAOYSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"58880-19-6","Substance Name":"Trichostatin A","IUPAC Name":"(2E,4E,6R)-7-[4-(Dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide","Molecular Formula":"C17H22N2O3","SMILES":"C[C@H](\\C=C(/C)\\C=C\\C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1","InChIKey":"RTKIYFITIVXBLE-QEQCGCAPSA-N","Average Mass":302.374,"Monoisotopic Mass":302.16304}
{"CAS":"6754-58-1","Substance Name":"Xanthohumol","IUPAC Name":"(2E)-1-[2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one","Molecular Formula":"C21H22O5","SMILES":"COC1=C(C(=O)\\C=C\\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1","InChI":"InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+","InChIKey":"ORXQGKIUCDPEAJ-YRNVUSSQSA-N","Average Mass":354.402,"Monoisotopic Mass":354.14672}
{"CAS":"17924-92-4","Substance Name":"Zearalenone","IUPAC Name":"(3S,11E)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione","Molecular Formula":"C18H22O5","SMILES":"C[C@H]1CCCC(=O)CCC\\C=C\\C2=C(C(O)=CC(O)=C2)C(=O)O1","InChI":"InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1","InChIKey":"MBMQEIFVQACCCH-QBODLPLBSA-N","Average Mass":318.369,"Monoisotopic Mass":318.14672}
{"CAS":"3031-73-0","Substance Name":"Methyl hydroperoxide","IUPAC Name":"Methaneperoxol","Molecular Formula":"CH4O2","SMILES":"COO","InChI":"InChI=1S/CH4O2/c1-3-2/h2H,1H3","InChIKey":"MEUKEBNAABNAEX-UHFFFAOYSA-N","Average Mass":48.041,"Monoisotopic Mass":48.02113}
{"CAS":"62488-49-7","Substance Name":"(N-tetrahydrofurfuryl)noroxymorphone","IUPAC Name":"3,14-Dihydroxy-17-{[(2R)-oxolan-2-yl]methyl}-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C21H25NO5","SMILES":"OC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C[C@H]1CCCO1","InChI":"InChI=1S/C21H25NO5/c23-14-4-3-12-10-16-21(25)6-5-15(24)19-20(21,17(12)18(14)27-19)7-8-22(16)11-13-2-1-9-26-13/h3-4,13,16,19,23,25H,1-2,5-11H2/t13-,16-,19+,20+,21-/m1/s1","InChIKey":"JZVPTJLHOJSOLQ-JAYNPZNESA-N","Average Mass":371.433,"Monoisotopic Mass":371.17327}
{"CAS":"10025-73-7","Substance Name":"Chromium chloride (CrCl3)","IUPAC Name":"Chromium(3+) trichloride","Molecular Formula":"Cl3Cr","SMILES":"Cl[Cr](Cl)Cl","InChI":"InChI=1S/3ClH.Cr/h3*1H;/q;;;+3/p-3","InChIKey":"QSWDMMVNRMROPK-UHFFFAOYSA-K","Average Mass":158.35,"Monoisotopic Mass":156.84706}
{"CAS":"NOCAS_1336715","Substance Name":"Gold Heptafluoride"}
{"CAS":"712349-95-6","Substance Name":"3-iodothyronamine","IUPAC Name":"4-[4-(2-Aminoethyl)-2-iodophenoxy]phenol","Molecular Formula":"C14H14INO2","SMILES":"NCCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2","InChIKey":"XIINYOJWNGOUPF-UHFFFAOYSA-N","Average Mass":355.175,"Monoisotopic Mass":355.00692}
{"CAS":"20702-77-6","Substance Name":"Neohesperidin dihydrochalcone","IUPAC Name":"3,5-Dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C28H36O15","SMILES":"COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1","InChI":"InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1","InChIKey":"ITVGXXMINPYUHD-CUVHLRMHSA-N","Average Mass":612.581,"Monoisotopic Mass":612.20542}
{"CAS":"2032-65-7","Substance Name":"Methiocarb","IUPAC Name":"3,5-Dimethyl-4-(methylsulfanyl)phenyl methylcarbamate","Molecular Formula":"C11H15NO2S","SMILES":"CNC(=O)OC1=CC(C)=C(SC)C(C)=C1","InChI":"InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)","InChIKey":"YFBPRJGDJKVWAH-UHFFFAOYSA-N","Average Mass":225.31,"Monoisotopic Mass":225.08235}
{"CAS":"34542-22-8","Substance Name":"6-Fluoro-1,2-methylene-3,20-dioxo-9,10-pregna-4,6-dien-17-yl acetate","IUPAC Name":"(1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-5-fluoro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate","Molecular Formula":"C24H29FO4","SMILES":"[H][C@]12C[C@@]1([H])[C@]1(C)C(=CC2=O)C(F)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@]12[H]","InChI":"InChI=1S/C24H29FO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15-,16-,17+,18+,22-,23+,24-/m0/s1","InChIKey":"WJSHHKQEKQVLOP-QHAUNDHQSA-N","Average Mass":400.49,"Monoisotopic Mass":400.20499}
{"CAS":"156-08-1","Substance Name":"Benzphetamine","IUPAC Name":"(2S)-N-Benzyl-N-methyl-1-phenylpropan-2-amine","Molecular Formula":"C17H21N","SMILES":"C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1","InChI":"InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1","InChIKey":"YXKTVDFXDRQTKV-HNNXBMFYSA-N","Average Mass":239.362,"Monoisotopic Mass":239.1674}
{"CAS":"1227608-02-7","Substance Name":"2-(4-Chloro-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","IUPAC Name":"2-(4-Chloro-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C18H22ClNO3","SMILES":"COC1=CC=CC=C1CNCCC1=CC(OC)=C(Cl)C=C1OC","InChI":"InChI=1S/C18H22ClNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3","InChIKey":"FJFPOGCVVLUYAQ-UHFFFAOYSA-N","Average Mass":335.83,"Monoisotopic Mass":335.12882}
{"CAS":"2751-09-9","Substance Name":"Troleandomycin","IUPAC Name":"(3R,5R,6S,7S,8R,11R,12S,13R,14S,15S)-12-[(4-O-Acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,\n13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetate","Molecular Formula":"C41H67NO15","SMILES":"CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O","InChI":"InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1","InChIKey":"LQCLVBQBTUVCEQ-QTFUVMRISA-N","Average Mass":813.979,"Monoisotopic Mass":813.45107}
{"CAS":"60-70-8","Substance Name":"Veratramine","IUPAC Name":"(23R)-14,15,16,17-Tetradehydroveratraman-3beta,23-diol","Molecular Formula":"C27H39NO2","SMILES":"[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC1=C2C=CC([C@H](C)[C@]2([H])NC[C@@H](C)C[C@H]2O)=C1C","InChI":"InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1","InChIKey":"MALFODICFSIXPO-KFKQDBFTSA-N","Average Mass":409.614,"Monoisotopic Mass":409.29808}
{"CAS":"22316-47-8","Substance Name":"Clobazam","IUPAC Name":"7-Chloro-1-methyl-5-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione","Molecular Formula":"C16H13ClN2O2","SMILES":"CN1C2=CC=C(Cl)C=C2N(C2=CC=CC=C2)C(=O)CC1=O","InChI":"InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3","InChIKey":"CXOXHMZGEKVPMT-UHFFFAOYSA-N","Average Mass":300.74,"Monoisotopic Mass":300.06655}
{"CAS":"71-30-7","Substance Name":"Cytosine","IUPAC Name":"6-Aminopyrimidin-2(1H)-one","Molecular Formula":"C4H5N3O","SMILES":"NC1=CC=NC(=O)N1","InChI":"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","InChIKey":"OPTASPLRGRRNAP-UHFFFAOYSA-N","Average Mass":111.104,"Monoisotopic Mass":111.04326}
{"CAS":"145040-29-5","Substance Name":"5-Chloro-2-(4-chlorophenyl)-N,N-dihexyl-1H-indole-3-acetamide","IUPAC Name":"2-[5-Chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide","Molecular Formula":"C28H36Cl2N2O","SMILES":"CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=C1C=C(Cl)C=C2)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C28H36Cl2N2O/c1-3-5-7-9-17-32(18-10-8-6-4-2)27(33)20-25-24-19-23(30)15-16-26(24)31-28(25)21-11-13-22(29)14-12-21/h11-16,19,31H,3-10,17-18,20H2,1-2H3","InChIKey":"XTZUPNNVXIMWAR-UHFFFAOYSA-N","Average Mass":487.51,"Monoisotopic Mass":486.22047}
{"CAS":"2173-56-0","Substance Name":"Pentyl valerate","IUPAC Name":"Pentyl pentanoate","Molecular Formula":"C10H20O2","SMILES":"CCCCCOC(=O)CCCC","InChI":"InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3","InChIKey":"FGPPDYNPZTUNIU-UHFFFAOYSA-N","Average Mass":172.268,"Monoisotopic Mass":172.14633}
{"CAS":"112-38-9","Substance Name":"10-Undecenoic acid","IUPAC Name":"Undec-10-enoic acid","Molecular Formula":"C11H20O2","SMILES":"OC(=O)CCCCCCCCC=C","InChI":"InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)","InChIKey":"FRPZMMHWLSIFAZ-UHFFFAOYSA-N","Average Mass":184.279,"Monoisotopic Mass":184.14633}
{"CAS":"6380-23-0","Substance Name":"Benzene, 4-ethenyl-1,2-dimethoxy-","IUPAC Name":"4-Ethenyl-1,2-dimethoxybenzene","Molecular Formula":"C10H12O2","SMILES":"COC1=C(OC)C=C(C=C)C=C1","InChI":"InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3","InChIKey":"NJXYTXADXSRFTJ-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"104730-58-7","Substance Name":"Testiphenon","IUPAC Name":"3-Oxo-5alpha-androstan-17beta-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate","Molecular Formula":"C31H43Cl2NO3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CC3=CC=C(C=C3)N(CCCl)CCCl)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C31H43Cl2NO3/c1-30-13-11-24(35)20-22(30)5-8-25-26-9-10-28(31(26,2)14-12-27(25)30)37-29(36)19-21-3-6-23(7-4-21)34(17-15-32)18-16-33/h3-4,6-7,22,25-28H,5,8-20H2,1-2H3/t22-,25-,26-,27-,28-,30-,31-/m0/s1","InChIKey":"JWLXQUMDRGJLMS-SJQIPMMSSA-N","Average Mass":548.59,"Monoisotopic Mass":547.262}
{"CAS":"7790-28-5","Substance Name":"Sodium periodate","IUPAC Name":"Sodium periodate","Molecular Formula":"INaO4","SMILES":"[Na+].[O-][I](=O)(=O)=O","InChI":"InChI=1S/HIO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","InChIKey":"JQWHASGSAFIOCM-UHFFFAOYSA-M","Average Mass":213.89,"Monoisotopic Mass":213.8739}
{"CAS":"72-18-4","Substance Name":"L-Valine","IUPAC Name":"L-Valine","Molecular Formula":"C5H11NO2","SMILES":"CC(C)[C@H](N)C(O)=O","InChI":"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChIKey":"KZSNJWFQEVHDMF-BYPYZUCNSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"1958001-48-3","Substance Name":"[1,3-Bis[2,6-bis[bis[4-(1,1-dimethylethyl)phenyl]methyl]-4-methylphenyl]-1,3,2-diazaphospholidin-2-yl]phosphinidene","Molecular Formula":"C100H122N2P2","InChI":"InChI=1S/C100H122N2P2/c1-65-61-83(87(67-27-43-75(44-28-67)93(3,4)5)68-29-45-76(46-30-68)94(6,7)8)91(84(62-65)88(69-31-47-77(48-32-69)95(9,10)11)70-33-49-78(50-34-70)96(12,13)14)101-59-60-102(104(101)103)92-85(89(71-35-51-79(52-36-71)97(15,16)17)72-37-53-80(54-38-72)98(18,19)20)63-66(2)64-86(92)90(73-39-55-81(56-40-73)99(21,22)23)74-41-57-82(58-42-74)100(24,25)26/h27-58,61-64,87-90H,59-60H2,1-26H3","InChIKey":"FSXXOFDIBRHJJN-UHFFFAOYSA-N","Average Mass":1414.038,"Monoisotopic Mass":1412.90833}
{"CAS":"1892-43-9","Substance Name":"Ethanol, 2-(4-chlorophenoxy)-","IUPAC Name":"2-(4-Chlorophenoxy)ethan-1-ol","Molecular Formula":"C8H9ClO2","SMILES":"OCCOC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2","InChIKey":"GEGSSUSEWOHAFE-UHFFFAOYSA-N","Average Mass":172.61,"Monoisotopic Mass":172.02911}
{"CAS":"503-66-2","Substance Name":"Hydracrylic acid","IUPAC Name":"3-Hydroxypropanoic acid","Molecular Formula":"C3H6O3","SMILES":"OCCC(O)=O","InChI":"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)","InChIKey":"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","Average Mass":90.078,"Monoisotopic Mass":90.03169}
{"CAS":"15046-84-1","Substance Name":"(~129~I)iodine","IUPAC Name":"(~129~I)Hydrogen iodide","Molecular Formula":"H[129I]","SMILES":"[129IH]","InChI":"InChI=1S/HI/h1H/i1+2","InChIKey":"XMBWDFGMSWQBCA-NJFSPNSNSA-N","Average Mass":129.913,"Monoisotopic Mass":129.91281}
{"CAS":"7783-71-3","Substance Name":"Tantalum pentafluoride","IUPAC Name":"Tantalum(5+) pentafluoride","Molecular Formula":"F5Ta","SMILES":"[F-].[F-].[F-].[F-].[F-].[Ta+5]","InChI":"InChI=1S/5FH.Ta/h5*1H;/q;;;;;+5/p-5","InChIKey":"YRGLXIVYESZPLQ-UHFFFAOYSA-I","Average Mass":275.9399,"Monoisotopic Mass":275.94002}
{"CAS":"503-41-3","Substance Name":"1,3,2,4-Dioxadithiane, 2,2,4,4-tetraoxide","IUPAC Name":"1,3,2lambda~6~,4lambda~6~-Dioxadithiane-2,2,4,4-tetrone","Molecular Formula":"C2H4O6S2","SMILES":"O=S1(=O)CCOS(=O)(=O)O1","InChI":"InChI=1S/C2H4O6S2/c3-9(4)2-1-7-10(5,6)8-9/h1-2H2","InChIKey":"VSANMHWDSONVEE-UHFFFAOYSA-N","Average Mass":188.17,"Monoisotopic Mass":187.94493}
{"CAS":"4206-94-4","Substance Name":"Methylphosphinic acid","IUPAC Name":"Methylphosphinic acid","Molecular Formula":"CH5O2P","SMILES":"CP(O)=O","InChI":"InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)","InChIKey":"BCDIWLCKOCHCIH-UHFFFAOYSA-N","Average Mass":80.023,"Monoisotopic Mass":80.00272}
{"CAS":"1392-21-8","Substance Name":"Kitasamycin"}
{"CAS":"109637-83-4","Substance Name":"4-{[(3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl)oxy]methyl}benzoic acid","IUPAC Name":"4-{[(3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl)oxy]methyl}benzoic acid","Molecular Formula":"C23H30O7","SMILES":"CC1CCC2C(C)C(OCC3=CC=C(C=C3)C(O)=O)OC3OC4(C)CCC1C23OO4","InChI":"InChI=1S/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25)","InChIKey":"UVNHKOOJXSALHN-UHFFFAOYSA-N","Average Mass":418.486,"Monoisotopic Mass":418.19915}
{"CAS":"10025-68-0","Substance Name":"Selenium chloride (Se2Cl2)","IUPAC Name":"Dichlorodiselane","Molecular Formula":"Cl2Se2","SMILES":"Cl[Se][Se]Cl","InChI":"InChI=1S/Cl2Se2/c1-3-4-2","InChIKey":"VIEXQFHKRAHTQS-UHFFFAOYSA-N","Average Mass":228.84,"Monoisotopic Mass":229.77075}
{"CAS":"469-83-0","Substance Name":"Cafestol","IUPAC Name":"(3bS,5aS,7R,10aR,10bS)-7-(Hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol","Molecular Formula":"C20H28O3","SMILES":"C[C@@]12CCC3=C(C=CO3)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3","InChI":"InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1","InChIKey":"DNJVYWXIDISQRD-HWUKTEKMSA-N","Average Mass":316.441,"Monoisotopic Mass":316.20385}
{"CAS":"968-93-4","Substance Name":"Testolactone","IUPAC Name":"(4aS,4bR,10aR,10bS,12aS)-10a,12a-Dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-phenanthro[2,1-b]pyran-2,8(4bH)-dione","Molecular Formula":"C19H24O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2","InChI":"InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1","InChIKey":"BPEWUONYVDABNZ-DZBHQSCQSA-N","Average Mass":300.398,"Monoisotopic Mass":300.17255}
{"CAS":"26544-34-3","Substance Name":"Apiin","IUPAC Name":"5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranoside","Molecular Formula":"C26H28O14","SMILES":"[H][C@@]1(O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1","InChIKey":"NTDLXWMIWOECHG-YRCFQSNFSA-N","Average Mass":564.496,"Monoisotopic Mass":564.14791}
{"CAS":"16893-85-9","Substance Name":"Sodium hexafluorosilicate","IUPAC Name":"Disodium hexafluoridosilicate(2-)","Molecular Formula":"F6Na2Si","SMILES":"[Na+].[Na+].F[Si--](F)(F)(F)(F)F","InChI":"InChI=1S/F6Si.2Na/c1-7(2,3,4,5)6;;/q-2;2*+1","InChIKey":"TWGUZEUZLCYTCG-UHFFFAOYSA-N","Average Mass":188.055,"Monoisotopic Mass":187.94688}
{"CAS":"5817-39-0","Substance Name":"3,3',5'-Triiodo-L-thyronine","IUPAC Name":"O-(4-Hydroxy-3,5-diiodophenyl)-3-iodo-L-tyrosine","Molecular Formula":"C15H12I3NO4","SMILES":"N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C=C1)C(O)=O","InChI":"InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1","InChIKey":"HZCBWYNLGPIQRK-LBPRGKRZSA-N","Average Mass":650.977,"Monoisotopic Mass":650.79004}
{"CAS":"106-42-3","Substance Name":"p-Xylene","IUPAC Name":"1,4-Xylene","Molecular Formula":"C8H10","SMILES":"CC1=CC=C(C)C=C1","InChI":"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChIKey":"URLKBWYHVLBVBO-UHFFFAOYSA-N","Average Mass":106.168,"Monoisotopic Mass":106.07825}
{"CAS":"76144-81-5","Substance Name":"3-(2,2,2-Trimethylhydrazine)propionate","IUPAC Name":"3-(2,2,2-Trimethyldiazan-2-ium-1-yl)propanoate","Molecular Formula":"C6H14N2O2","SMILES":"C[N+](C)(C)NCCC([O-])=O","InChI":"InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3","InChIKey":"PVBQYTCFVWZSJK-UHFFFAOYSA-N","Average Mass":146.19,"Monoisotopic Mass":146.10553}
{"CAS":"814-88-0","Substance Name":"Cadmium oxalate","IUPAC Name":"Oxalic acid--cadmium (1/1)","Molecular Formula":"C2H2CdO4","SMILES":"[Cd].OC(=O)C(O)=O","InChI":"InChI=1S/C2H2O4.Cd/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);","InChIKey":"OPPBPDNPEOPGLG-UHFFFAOYSA-N","Average Mass":202.448,"Monoisotopic Mass":203.89867}
{"CAS":"98-07-7","Substance Name":"Benzotrichloride","IUPAC Name":"(Trichloromethyl)benzene","Molecular Formula":"C7H5Cl3","SMILES":"ClC(Cl)(Cl)C1=CC=CC=C1","InChI":"InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","InChIKey":"XEMRAKSQROQPBR-UHFFFAOYSA-N","Average Mass":195.47,"Monoisotopic Mass":193.94568}
{"CAS":"58-93-5","Substance Name":"Hydrochlorothiazide","IUPAC Name":"6-Chloro-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C7H8ClN3O4S2","SMILES":"NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl","InChI":"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)","InChIKey":"JZUFKLXOESDKRF-UHFFFAOYSA-N","Average Mass":297.73,"Monoisotopic Mass":296.96448}
{"CAS":"105650-23-5","Substance Name":"2-Amino-1-methyl-6-phenylimidazo [4,5-b]pyridine","IUPAC Name":"1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine","Molecular Formula":"C13H12N4","SMILES":"CN1C(N)=NC2=C1C=C(C=N2)C1=CC=CC=C1","InChI":"InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)","InChIKey":"UQVKZNNCIHJZLS-UHFFFAOYSA-N","Average Mass":224.267,"Monoisotopic Mass":224.1062}
{"CAS":"64-65-3","Substance Name":"Bemegride","IUPAC Name":"4-Ethyl-4-methylpiperidine-2,6-dione","Molecular Formula":"C8H13NO2","SMILES":"CCC1(C)CC(=O)NC(=O)C1","InChI":"InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)","InChIKey":"ORRZGUBHBVWWOP-UHFFFAOYSA-N","Average Mass":155.197,"Monoisotopic Mass":155.09463}
{"CAS":"22569-72-8","Substance Name":"Arsenide","Molecular Formula":"As","SMILES":"[As-3]","InChI":"InChI=1S/As/q-3","InChIKey":"PVBJMPGOALGYQS-UHFFFAOYSA-N","Average Mass":74.92324,"Monoisotopic Mass":74.92324}
{"CAS":"65-23-6","Substance Name":"Pyridoxine","IUPAC Name":"4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol","Molecular Formula":"C8H11NO3","SMILES":"CC1=C(O)C(CO)=C(CO)C=N1","InChI":"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","InChIKey":"LXNHXLLTXMVWPM-UHFFFAOYSA-N","Average Mass":169.18,"Monoisotopic Mass":169.07389}
{"CAS":"10170-69-1","Substance Name":"Dimanganese decacarbonyl","IUPAC Name":"Decaformyldimanganese(Mn-Mn)","Molecular Formula":"C10H10Mn2O10","SMILES":"O=C[Mn](C=O)(C=O)(C=O)(C=O)[Mn](C=O)(C=O)(C=O)(C=O)C=O","InChI":"InChI=1S/10CHO.2Mn/c10*1-2;;/h10*1H;;","InChIKey":"HLXRDQBJUCRSDV-UHFFFAOYSA-N","Average Mass":400.056,"Monoisotopic Mass":399.90348}
{"CAS":"10450-60-9","Substance Name":"Periodic acid","IUPAC Name":"Pentahydroxy(oxo)-lambda~7~-iodane","Molecular Formula":"H5IO6","SMILES":"O[I](O)(O)(O)(O)=O","InChI":"InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)","InChIKey":"TWLXDPFBEPBAQB-UHFFFAOYSA-N","Average Mass":227.938,"Monoisotopic Mass":227.91308}
{"CAS":"4192-77-2","Substance Name":"ethyl-(E)-cinnamate","IUPAC Name":"Ethyl (2E)-3-phenylprop-2-enoate","Molecular Formula":"C11H12O2","SMILES":"CCOC(=O)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+","InChIKey":"KBEBGUQPQBELIU-CMDGGOBGSA-N","Average Mass":176.215,"Monoisotopic Mass":176.08373}
{"CAS":"601-63-8","Substance Name":"3-Oxoestr-4-en-17-yl 3-cyclopentylpropanoate","IUPAC Name":"(17S)-3-Oxoestr-4-en-17-yl 3-cyclopentylpropanoate","Molecular Formula":"C26H38O3","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)OC(=O)CCC1CCCC1","InChI":"InChI=1S/C26H38O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h16-17,20-24H,2-15H2,1H3/t20-,21+,22+,23-,24-,26-/m0/s1","InChIKey":"REWKEGSQGOSEES-FNKXXKKYSA-N","Average Mass":398.587,"Monoisotopic Mass":398.2821}
{"CAS":"7759-35-5","Substance Name":"Segesterone acetate","IUPAC Name":"16-Methylidene-3,20-dioxo-19-norpregn-4-en-17-yl acetate","Molecular Formula":"C23H30O4","SMILES":"[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1","InChIKey":"CKFBRGLGTWAVLG-GOMYTPFNSA-N","Average Mass":370.489,"Monoisotopic Mass":370.21441}
{"CAS":"1314-98-3","Substance Name":"Zinc sulfide","IUPAC Name":"Zinc sulfide","Molecular Formula":"SZn","SMILES":"[S--].[Zn++]","InChI":"InChI=1S/S.Zn/q-2;+2","InChIKey":"DRDVZXDWVBGGMH-UHFFFAOYSA-N","Average Mass":97.44,"Monoisotopic Mass":95.90121}
{"CAS":"3650-09-7","Substance Name":"Rosamox","IUPAC Name":"11,12-Dihydroxyabieta-8,11,13-trien-20-oic acid","Molecular Formula":"C20H28O4","SMILES":"[H][C@@]12CCC3=C(C(O)=C(O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)C(O)=O","InChI":"InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1","InChIKey":"QRYRORQUOLYVBU-VBKZILBWSA-N","Average Mass":332.44,"Monoisotopic Mass":332.19876}
{"CAS":"1170-02-1","Substance Name":"Ethylenediaminebis(o-hydroxyphenylacetic acid)","IUPAC Name":"2,2'-[Ethane-1,2-diylbis(azanediyl)]bis[(2-hydroxyphenyl)acetic acid]","Molecular Formula":"C18H20N2O6","SMILES":"OC(=O)C(NCCNC(C(O)=O)C1=CC=CC=C1O)C1=CC=CC=C1O","InChI":"InChI=1/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)","InChIKey":"PZZHMLOHNYWKIK-UHFFFAOYSA-N","Average Mass":360.366,"Monoisotopic Mass":360.13214}
{"CAS":"72803-02-2","Substance Name":"Darodipine","IUPAC Name":"Diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C19H21N3O5","SMILES":"CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OCC","InChI":"InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3","InChIKey":"QERUYFVNIOLCHV-UHFFFAOYSA-N","Average Mass":371.393,"Monoisotopic Mass":371.14812}
{"CAS":"282526-98-1","Substance Name":"Cetilistat","IUPAC Name":"2-(Hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one","Molecular Formula":"C25H39NO3","SMILES":"CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C)C=C2)C(=O)O1","InChI":"InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3","InChIKey":"MVCQKIKWYUURMU-UHFFFAOYSA-N","Average Mass":401.591,"Monoisotopic Mass":401.29299}
{"CAS":"94361-06-5","Substance Name":"Cyproconazole","IUPAC Name":"2-(4-Chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol","Molecular Formula":"C15H18ClN3O","SMILES":"CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3","InChIKey":"UFNOUKDBUJZYDE-UHFFFAOYSA-N","Average Mass":291.78,"Monoisotopic Mass":291.11384}
{"CAS":"8015-30-3","Substance Name":"Enovid"}
{"CAS":"54-21-7","Substance Name":"Sodium salicylate","IUPAC Name":"Sodium 2-hydroxybenzoate","Molecular Formula":"C7H5NaO3","SMILES":"[Na+].OC1=C(C=CC=C1)C([O-])=O","InChI":"InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1","InChIKey":"ABBQHOQBGMUPJH-UHFFFAOYSA-M","Average Mass":160.104,"Monoisotopic Mass":160.01364}
{"CAS":"38894-81-4","Substance Name":"epsilon-Carotene","IUPAC Name":"4,4'-Didehydro-6,6'-dihydro-beta,beta-carotene","Molecular Formula":"C40H56","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1C(C)=CCCC1(C)C","InChI":"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+","InChIKey":"QABFXOMOOYWZLZ-JLTXGRSLSA-N","Average Mass":536.888,"Monoisotopic Mass":536.4382}
{"CAS":"18444-66-1","Substance Name":"Cucurbitacin E","Molecular Formula":"C32H44O8","SMILES":"[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\\C=C\\C(C)(C)OC(C)=O","InChI":"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1","InChIKey":"NDYMQXYDSVBNLL-MUYMLXPFSA-N","Average Mass":556.696,"Monoisotopic Mass":556.30362}
{"CAS":"66085-59-4","Substance Name":"Nimodipine","IUPAC Name":"2-Methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C21H26N2O7","SMILES":"COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C","InChI":"InChI=1/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3","InChIKey":"UIAGMCDKSXEBJQ-UHFFFAOYSA-N","Average Mass":418.446,"Monoisotopic Mass":418.174}
{"CAS":"77160-83-9","Substance Name":"5-(N-(1'-Phenylcyclohexyl)amino)pentanoic acid","IUPAC Name":"5-[(1-Phenylcyclohexyl)amino]pentanoic acid","Molecular Formula":"C17H25NO2","SMILES":"OC(=O)CCCCNC1(CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H25NO2/c19-16(20)11-5-8-14-18-17(12-6-2-7-13-17)15-9-3-1-4-10-15/h1,3-4,9-10,18H,2,5-8,11-14H2,(H,19,20)","InChIKey":"RZGZMLICFFEUIQ-UHFFFAOYSA-N","Average Mass":275.392,"Monoisotopic Mass":275.18853}
{"CAS":"917-73-7","Substance Name":"Sulfene","IUPAC Name":"(Dioxo-lambda~6~-sulfanylidene)methane","Molecular Formula":"CH2O2S","SMILES":"C=S(=O)=O","InChI":"InChI=1S/CH2O2S/c1-4(2)3/h1H2","InChIKey":"LZOZLBFZGFLFBV-UHFFFAOYSA-N","Average Mass":78.09,"Monoisotopic Mass":77.97755}
{"CAS":"10265-92-6","Substance Name":"Methamidophos","IUPAC Name":"O,S-Dimethyl phosphoramidothioate","Molecular Formula":"C2H8NO2PS","SMILES":"COP(N)(=O)SC","InChI":"InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)","InChIKey":"NNKVPIKMPCQWCG-UHFFFAOYSA-N","Average Mass":141.12,"Monoisotopic Mass":141.00134}
{"CAS":"1199943-44-6","Substance Name":"UR-144","IUPAC Name":"(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone","Molecular Formula":"C21H29NO","SMILES":"CCCCCN1C=C(C(=O)C2C(C)(C)C2(C)C)C2=CC=CC=C12","InChI":"InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3","InChIKey":"NBMMIBNZVQFQEO-UHFFFAOYSA-N","Average Mass":311.469,"Monoisotopic Mass":311.22492}
{"CAS":"15372-34-6","Substance Name":"Doisynoestrol","IUPAC Name":"(1S,2R)-1-Ethyl-7-methoxy-2-methyl-1,2,3,4-tetrahydrophenanthrene-2-carboxylic acid","Molecular Formula":"C19H22O3","SMILES":"CC[C@H]1C2=C(CC[C@@]1(C)C(O)=O)C1=C(C=C2)C=C(OC)C=C1","InChI":"InChI=1/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/t17-,19+/s2","InChIKey":"HZZSXUIUESWVSS-ZSFWTHPBNA-N","Average Mass":298.382,"Monoisotopic Mass":298.1569}
{"CAS":"471-62-5","Substance Name":"Hopane","IUPAC Name":"Hopane","Molecular Formula":"C30H52","SMILES":"[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C","InChI":"InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1","InChIKey":"ZRLNBWWGLOPJIC-PYQRSULMSA-N","Average Mass":412.746,"Monoisotopic Mass":412.4069}
{"CAS":"4021-34-5","Substance Name":"5-Methoxy-N,N-diisopropyltryptamine","IUPAC Name":"N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-(propan-2-yl)propan-2-amine","Molecular Formula":"C17H26N2O","SMILES":"COC1=CC2=C(NC=C2CCN(C(C)C)C(C)C)C=C1","InChI":"InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3","InChIKey":"DNBPMBJFRRVTSJ-UHFFFAOYSA-N","Average Mass":274.408,"Monoisotopic Mass":274.20451}
{"CAS":"18717-72-1","Substance Name":"Norcocaine","IUPAC Name":"Methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C16H19NO4","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2","InChI":"InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1","InChIKey":"AYDBLCSLKNTEJL-RFQIPJPRSA-N","Average Mass":289.331,"Monoisotopic Mass":289.13141}
{"CAS":"36338-96-2","Substance Name":"Carthamin","IUPAC Name":"(2Z,6S)-5,6-Dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-({(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo\n-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}methylidene)cyclohex-4-ene-1,3-dione (non-preferred name)","Molecular Formula":"C43H42O22","SMILES":"[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(O)C(O)=C(\\C=C2\\C(=O)C(C(=O)\\C=C\\C3=CC=C(O)C=C3)=C(O)[C@](O)(C2=O)[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C(C(=O)\\C=C\\C2=CC=C(O)C=C2)=C1O","InChI":"InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1","InChIKey":"WLYGSPLCNKYESI-RSUQVHIMSA-N","Average Mass":910.787,"Monoisotopic Mass":910.21677}
{"CAS":"70952-53-3","Substance Name":"(5alpha,11beta)-11,18-Epoxy-18,21-dihydroxypregnane-3,20-dione","IUPAC Name":"18,21-Dihydroxy-5alpha,11beta-11,18-epoxypregnane-3,20-dione","Molecular Formula":"C21H30O5","SMILES":"[H][C@@]12C[C@]3(C(O)O1)[C@H](CC[C@@]3([H])[C@]1([H])CC[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]21[H])C(=O)CO","InChI":"InChI=1S/C21H30O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h11,13-15,17-19,22,25H,2-10H2,1H3/t11-,13-,14-,15+,17-,18+,19?,20-,21+/m0/s1","InChIKey":"WCYSTKTYJRHHAV-DCMHGYFYSA-N","Average Mass":362.466,"Monoisotopic Mass":362.20932}
{"CAS":"453-18-9","Substance Name":"Methyl fluoroacetate","IUPAC Name":"Methyl fluoroacetate","Molecular Formula":"C3H5FO2","SMILES":"COC(=O)CF","InChI":"InChI=1S/C3H5FO2/c1-6-3(5)2-4/h2H2,1H3","InChIKey":"RJBYSQHLLIHSLT-UHFFFAOYSA-N","Average Mass":92.069,"Monoisotopic Mass":92.02736}
{"CAS":"10101-63-0","Substance Name":"Lead iodide (PbI2)","IUPAC Name":"Diiodoplumbane","Molecular Formula":"I2Pb","SMILES":"I[Pb]I","InChI":"InChI=1S/2HI.Pb/h2*1H;/q;;+2/p-2","InChIKey":"RQQRAHKHDFPBMC-UHFFFAOYSA-L","Average Mass":461,"Monoisotopic Mass":461.78559}
{"CAS":"NOCAS_1031954","Substance Name":"RB-64","Molecular Formula":"C24H27NO8S","SMILES":"COC(=O)[C@@H]1C[C@H](OC(=O)CSC#N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=COC=C1","InChI":"InChI=1S/C24H27NO8S/c1-23-6-4-14-22(29)33-17(13-5-7-31-10-13)9-24(14,2)20(23)19(27)16(8-15(23)21(28)30-3)32-18(26)11-34-12-25/h5,7,10,14-17,20H,4,6,8-9,11H2,1-3H3/t14-,15-,16-,17-,20-,23-,24-/m0/s1","InChIKey":"AZPUAKGNQXURGA-ZWLNRFIDSA-N","Average Mass":489.54,"Monoisotopic Mass":489.14574}
{"CAS":"8013-17-0","Substance Name":"Invert sugar"}
{"CAS":"2258-42-6","Substance Name":"Acetic acid, anhydride with formic acid","Molecular Formula":"C3H4O3","SMILES":"CC(=O)OC=O","InChI":"InChI=1S/C3H4O3/c1-3(5)6-2-4/h2H,1H3","InChIKey":"ORWKVZNEPHTCQE-UHFFFAOYSA-N","Average Mass":88.062,"Monoisotopic Mass":88.01604}
{"CAS":"53910-89-7","Substance Name":"(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methyl beta-D-glucopyranoside","Molecular Formula":"C11H16N2O8","SMILES":"[H][C@]1(CO)O[C@@]([H])(OCC2=CNC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C11H16N2O8/c14-2-5-6(15)7(16)8(17)10(21-5)20-3-4-1-12-11(19)13-9(4)18/h1,5-8,10,14-17H,2-3H2,(H2,12,13,18,19)/t5-,6-,7+,8-,10-/m1/s1","InChIKey":"SUDBRAWXUGTELR-HPFNVAMJSA-N","Average Mass":304.255,"Monoisotopic Mass":304.09067}
{"CAS":"158062-67-0","Substance Name":"Flonicamid","IUPAC Name":"N-(Cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide","Molecular Formula":"C9H6F3N3O","SMILES":"FC(F)(F)C1=CC=NC=C1C(=O)NCC#N","InChI":"InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)","InChIKey":"RLQJEEJISHYWON-UHFFFAOYSA-N","Average Mass":229.162,"Monoisotopic Mass":229.0463}
{"CAS":"7314-30-9","Substance Name":"Dimethyl sulfoniopropionate","IUPAC Name":"3-(Dimethylsulfaniumyl)propanoate","Molecular Formula":"C5H10O2S","SMILES":"C[S+](C)CCC([O-])=O","InChI":"InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3","InChIKey":"DFPOZTRSOAQFIK-UHFFFAOYSA-N","Average Mass":134.19,"Monoisotopic Mass":134.04015}
{"CAS":"80-75-1","Substance Name":"11alpha-Hydroxyprogesterone","IUPAC Name":"11alpha-Hydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O3","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1","InChIKey":"BFZHCUBIASXHPK-QJSKAATBSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"15291-77-7","Substance Name":"Ginkgolide B","IUPAC Name":"(1R,3aR,4bR,5S,7aS,8R,9R,11S)-11-tert-Butyl-1,4b,8-trihydroxy-5-methyltetrahydro-3aH,4bH,9H-9,4a-(epoxymethano)cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-2,6,13(1H,5H)-trione","Molecular Formula":"C20H24O10","SMILES":"[H][C@]12C[C@@H](C(C)(C)C)C34[C@@H](O)C(=O)O[C@@]3([H])OC3(C(=O)O1)[C@@]1(O)[C@H](C)C(=O)O[C@@]1([H])[C@H](O)C243","InChI":"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20?/m1/s1","InChIKey":"SQOJOAFXDQDRGF-MAGGBRLHSA-N","Average Mass":424.402,"Monoisotopic Mass":424.13695}
{"CAS":"95-25-0","Substance Name":"Chlorzoxazone","IUPAC Name":"5-Chloro-1,3-benzoxazol-2(3H)-one","Molecular Formula":"C7H4ClNO2","SMILES":"ClC1=CC=C2OC(=O)NC2=C1","InChI":"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)","InChIKey":"TZFWDZFKRBELIQ-UHFFFAOYSA-N","Average Mass":169.56,"Monoisotopic Mass":168.99306}
{"CAS":"10124-48-8","Substance Name":"Ammoniated mercury","IUPAC Name":"Mercury chloride azanide (1/1/1)","Molecular Formula":"ClH2HgN","SMILES":"[NH2-].[Cl-].[Hg++]","InChI":"InChI=1S/ClH.Hg.H2N/h1H;;1H2/q;+2;-1/p-1","InChIKey":"WRWRKDRWMURIBI-UHFFFAOYSA-M","Average Mass":252.06,"Monoisotopic Mass":252.95822}
{"CAS":"543-59-9","Substance Name":"1-Chloropentane","IUPAC Name":"1-Chloropentane","Molecular Formula":"C5H11Cl","SMILES":"CCCCCCl","InChI":"InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3","InChIKey":"SQCZQTSHSZLZIQ-UHFFFAOYSA-N","Average Mass":106.59,"Monoisotopic Mass":106.05493}
{"CAS":"25466-44-8","Substance Name":"Idanpramine","IUPAC Name":"5,5-Bis(4-methoxyphenyl)-3-[2-(piperidin-1-yl)ethyl]imidazolidine-2,4-dione","Molecular Formula":"C24H29N3O4","SMILES":"COC1=CC=C(C=C1)C1(NC(=O)N(CCN2CCCCC2)C1=O)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)","InChIKey":"HVYGXNYMNHSBGD-UHFFFAOYSA-N","Average Mass":423.513,"Monoisotopic Mass":423.21581}
{"CAS":"541-48-0","Substance Name":"beta-Aminobutyric acid","IUPAC Name":"3-Aminobutanoic acid","Molecular Formula":"C4H9NO2","SMILES":"CC(N)CC(O)=O","InChI":"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)","InChIKey":"OQEBBZSWEGYTPG-UHFFFAOYSA-N","Average Mass":103.121,"Monoisotopic Mass":103.06333}
{"CAS":"22348-32-9","Substance Name":"(R)-Diphenyl-2-pyrrolidinylmethanol","IUPAC Name":"Diphenyl[(2R)-pyrrolidin-2-yl]methanol","Molecular Formula":"C17H19NO","SMILES":"OC([C@H]1CCCN1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/t16-/m1/s1","InChIKey":"OGCGXUGBDJGFFY-MRXNPFEDSA-N","Average Mass":253.345,"Monoisotopic Mass":253.14666}
{"CAS":"585-48-8","Substance Name":"2,6-Di-tert-butylpyridine","IUPAC Name":"2,6-Di-tert-butylpyridine","Molecular Formula":"C13H21N","SMILES":"CC(C)(C)C1=CC=CC(=N1)C(C)(C)C","InChI":"InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3","InChIKey":"UWKQJZCTQGMHKD-UHFFFAOYSA-N","Average Mass":191.318,"Monoisotopic Mass":191.1674}
{"CAS":"478-60-4","Substance Name":"Citromycetin","IUPAC Name":"8,9-Dihydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c][1]benzopyran-10-carboxylic acid","Molecular Formula":"C14H10O7","SMILES":"CC1=CC(=O)C2=C(O1)C1=C(OC2)C=C(O)C(O)=C1C(O)=O","InChI":"InChI=1S/C14H10O7/c1-5-2-7(15)6-4-20-9-3-8(16)12(17)11(14(18)19)10(9)13(6)21-5/h2-3,16-17H,4H2,1H3,(H,18,19)","InChIKey":"PKEPGKZPVDAVKI-UHFFFAOYSA-N","Average Mass":290.227,"Monoisotopic Mass":290.04265}
{"CAS":"487051-12-7","Substance Name":"N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide","Molecular Formula":"C29H32F2N2O2","SMILES":"CC(C)C(=O)NC1=CC(C2CCN(CC3=CC=C(OC4=CC(F)=C(F)C=C4)C=C3)CC2)=C(C)C=C1","InChI":"InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)","InChIKey":"VMLZFUVIKCGATC-UHFFFAOYSA-N","Average Mass":478.584,"Monoisotopic Mass":478.24318}
{"CAS":"100-69-6","Substance Name":"2-Vinylpyridine","IUPAC Name":"2-Ethenylpyridine","Molecular Formula":"C7H7N","SMILES":"C=CC1=NC=CC=C1","InChI":"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2","InChIKey":"KGIGUEBEKRSTEW-UHFFFAOYSA-N","Average Mass":105.14,"Monoisotopic Mass":105.05785}
{"CAS":"529-79-3","Substance Name":"Pavine","Molecular Formula":"C20H23NO4","SMILES":"[H][C@]12CC3=C(C=C(OC)C(OC)=C3)[C@]([H])(CC3=C1C=C(OC)C(OC)=C3)N2","InChI":"InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/t15-,16-/m0/s1","InChIKey":"SRSPZLZVGPJHJH-HOTGVXAUSA-N","Average Mass":341.407,"Monoisotopic Mass":341.16271}
{"CAS":"91161-71-6","Substance Name":"Terbinafine","IUPAC Name":"(2E)-N,6,6-Trimethyl-N-[(naphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine","Molecular Formula":"C21H25N","SMILES":"CN(C\\C=C\\C#CC(C)(C)C)CC1=CC=CC2=C1C=CC=C2","InChI":"InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+","InChIKey":"DOMXUEMWDBAQBQ-WEVVVXLNSA-N","Average Mass":291.438,"Monoisotopic Mass":291.1987}
{"CAS":"128-62-1","Substance Name":"Noscapine","IUPAC Name":"(3S)-6,7-Dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one","Molecular Formula":"C22H23NO7","SMILES":"[H][C@@]1(OC(=O)C2=C(OC)C(OC)=CC=C12)[C@]1([H])N(C)CCC2=C1C(OC)=C1OCOC1=C2","InChI":"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1","InChIKey":"AKNNEGZIBPJZJG-MSOLQXFVSA-N","Average Mass":413.426,"Monoisotopic Mass":413.14745}
{"CAS":"42542-07-4","Substance Name":"1,3-Benzodioxolylbutanamine hydrochloride","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)butan-2-amine--hydrogen chloride (1/1)","Molecular Formula":"C11H16ClNO2","SMILES":"Cl[H].CCC(N)CC1=CC=C2OCOC2=C1","InChI":"InChI=1S/C11H15NO2.ClH/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10;/h3-4,6,9H,2,5,7,12H2,1H3;1H","InChIKey":"LFRHMTZYADABJZ-UHFFFAOYSA-N","Average Mass":229.7,"Monoisotopic Mass":229.08696}
{"CAS":"128126-44-3","Substance Name":"N-{5-[(3-Amino-6-carbamimidamidohexanoyl)(methyl)amino]-6-hydroxy-4,5-dihydropyrimidin-2-yl}carbamimidic acid","IUPAC Name":"N-[(5S)-5-{[(3S)-3-Amino-6-carbamimidamidohexanoyl](methyl)amino}-6-hydroxy-4,5-dihydropyrimidin-2-yl]carbamimidic acid","Molecular Formula":"C13H25N9O3","SMILES":"[H][C@](N)(CCCNC(N)=N)CC(=O)N(C)[C@@]1([H])CN=C(NC(O)=N)N=C1O","InChI":"InChI=1S/C13H25N9O3/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25)/t7-,8-/m0/s1","InChIKey":"ZMWBCGMRXBPXEU-YUMQZZPRSA-N","Average Mass":355.403,"Monoisotopic Mass":355.20804}
{"CAS":"144-55-8","Substance Name":"Sodium bicarbonate","IUPAC Name":"Sodium hydrogen carbonate","Molecular Formula":"CHNaO3","SMILES":"[Na+].OC([O-])=O","InChI":"InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1","InChIKey":"UIIMBOGNXHQVGW-UHFFFAOYSA-M","Average Mass":84.006,"Monoisotopic Mass":83.98234}
{"CAS":"260359-57-7","Substance Name":"Bioallethrin","IUPAC Name":"2-Methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C19H26O3","SMILES":"CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C","InChI":"InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1","InChIKey":"ZCVAOQKBXKSDMS-AQYZNVCMSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"66711-21-5","Substance Name":"Apraclonidine","IUPAC Name":"2,6-Dichloro-N~1~-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine","Molecular Formula":"C9H10Cl2N4","SMILES":"NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1","InChI":"InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)","InChIKey":"IEJXVRYNEISIKR-UHFFFAOYSA-N","Average Mass":245.11,"Monoisotopic Mass":244.02825}
{"CAS":"472-54-8","Substance Name":"19-Norprogesterone","IUPAC Name":"19-Norpregn-4-ene-3,20-dione","Molecular Formula":"C20H28O2","SMILES":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1","InChIKey":"NVUUMOOKVFONOM-GPBSYSOESA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"7786-34-7","Substance Name":"Mevinphos","IUPAC Name":"Methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate","Molecular Formula":"C7H13O6P","SMILES":"COC(=O)C=C(C)OP(=O)(OC)OC","InChI":"InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3","InChIKey":"GEPDYQSQVLXLEU-UHFFFAOYSA-N","Average Mass":224.149,"Monoisotopic Mass":224.04497}
{"CAS":"210969-80-5","Substance Name":"Borafulleren-C32-yl"}
{"CAS":"308239-86-3","Substance Name":"EVT-201","Molecular Formula":"C17H17ClN6O2","SMILES":"CN(C)CC1=NC(=NO1)C1=C2CN(C)C(=O)C3=C(C=CC=C3Cl)N2C=N1","InChI":"InChI=1S/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3","InChIKey":"JCYLWUVDHLVGER-UHFFFAOYSA-N","Average Mass":372.81,"Monoisotopic Mass":372.11015}
{"CAS":"7440-04-2","Substance Name":"Osmium","IUPAC Name":"Osmium","Molecular Formula":"Os","SMILES":"[Os]","InChI":"InChI=1S/Os","InChIKey":"SYQBFIAQOQZEGI-UHFFFAOYSA-N","Average Mass":190.23,"Monoisotopic Mass":191.96148}
{"CAS":"2641-81-8","Substance Name":"(3,4,5-Trihydroxy-6-oxooxan-2-yl)methyl dihydrogen phosphate (non-preferred name)","IUPAC Name":"(3,4,5-Trihydroxy-6-oxooxan-2-yl)methyl dihydrogen phosphate (non-preferred name)","Molecular Formula":"C6H11O9P","SMILES":"OC1C(O)C(COP(O)(O)=O)OC(=O)C1O","InChI":"InChI=1/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)","InChIKey":"IJOJIVNDFQSGAB-UHFFFAOYSA-N","Average Mass":258.119,"Monoisotopic Mass":258.01407}
{"CAS":"688-73-3","Substance Name":"Tributyltin","IUPAC Name":"Tributylstannane","Molecular Formula":"C12H28Sn","SMILES":"CCCC[SnH](CCCC)CCCC","InChI":"InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;","InChIKey":"DBGVGMSCBYYSLD-UHFFFAOYSA-N","Average Mass":291.066,"Monoisotopic Mass":292.1213}
{"CAS":"54017-73-1","Substance Name":"Murodermin","Molecular Formula":"C257H375N73O83S7","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC2=O)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(C)C","InChI":"InChI=1S/C257H375N73O83S7/c1-20-123(15)203-245(404)283-103-192(351)285-157(80-127-42-52-135(339)53-43-127)222(381)313-171(104-331)210(369)281-101-191(350)287-167(92-198(360)361)228(387)290-146(37-27-70-273-255(265)266)213(372)318-177(238(397)292-148(62-65-185(259)344)217(376)327-205(125(17)337)249(408)294-147(38-28-71-274-256(267)268)212(371)309-168(93-199(362)363)229(388)298-153(76-117(3)4)218(377)289-145(36-26-69-272-254(263)264)211(370)303-162(86-133-96-277-144-35-25-23-33-141(133)144)226(385)304-161(85-132-95-276-143-34-24-22-32-140(132)143)225(384)291-149(63-66-195(354)355)214(373)297-154(77-118(5)6)219(378)296-152(253(412)413)39-29-72-275-257(269)270)110-415-418-114-181(242(401)324-202(122(13)14)247(406)326-203)320-227(386)165(90-188(262)347)307-241(400)180-113-417-416-111-178-240(399)300-156(79-120(9)10)220(379)306-164(89-187(261)346)208(367)279-98-189(348)278-99-194(353)323-201(121(11)12)246(405)321-179(239(398)293-151(68-75-414-19)216(375)305-163(87-134-97-271-116-284-134)232(391)325-204(124(16)21-2)248(407)295-150(64-67-196(356)357)215(374)314-173(106-333)233(392)299-155(78-119(7)8)221(380)310-169(94-200(364)365)230(389)315-174(107-334)234(393)302-160(83-130-48-58-138(342)59-49-130)231(390)328-206(126(18)338)250(409)322-180)112-419-420-115-182(288-193(352)102-282-243(402)183-40-30-73-329(183)251(410)170(84-131-50-60-139(343)61-51-131)311-236(395)172(105-332)312-207(366)142(258)88-186(260)345)252(411)330-74-31-41-184(330)244(403)317-176(109-336)237(396)316-175(108-335)235(394)301-159(82-129-46-56-137(341)57-47-129)224(383)308-166(91-197(358)359)209(368)280-100-190(349)286-158(223(382)319-178)81-128-44-54-136(340)55-45-128/h22-25,32-35,42-61,95-97,116-126,142,145-184,201-206,276-277,331-343H,20-21,26-31,36-41,62-94,98-115,258H2,1-19H3,(H2,259,344)(H2,260,345)(H2,261,346)(H2,262,347)(H,271,284)(H,278,348)(H,279,367)(H,280,368)(H,281,369)(H,282,402)(H,283,404)(H,285,351)(H,286,349)(H,287,350)(H,288,352)(H,289,377)(H,290,387)(H,291,384)(H,292,397)(H,293,398)(H,294,408)(H,295,407)(H,296,378)(H,297,373)(H,298,388)(H,299,392)(H,300,399)(H,301,394)(H,302,393)(H,303,370)(H,304,385)(H,305,375)(H,306,379)(H,307,400)(H,308,383)(H,309,371)(H,310,380)(H,311,395)(H,312,366)(H,313,381)(H,314,374)(H,315,389)(H,316,396)(H,317,403)(H,318,372)(H,319,382)(H,320,386)(H,321,405)(H,322,409)(H,323,353)(H,324,401)(H,325,391)(H,326,406)(H,327,376)(H,328,390)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,412,413)(H4,263,264,272)(H4,265,266,273)(H4,267,268,274)(H4,269,270,275)/t123-,124-,125+,126+,142-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,201-,202-,203-,204-,205-,206-/m0/s1","InChIKey":"WLGOTMXHWBRTJA-GACYYNSASA-N","Average Mass":6039.68,"Monoisotopic Mass":6035.5412}
{"CAS":"24730-31-2","Substance Name":"Surfactin","IUPAC Name":"3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(Carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentaco\nsan-21-yl]propanoic acid","Molecular Formula":"C53H93N7O13","SMILES":"[H][C@@]1(CCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1","InChI":"InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1","InChIKey":"NJGWOFRZMQRKHT-WGVNQGGSSA-N","Average Mass":1036.363,"Monoisotopic Mass":1035.68314}
{"CAS":"6907-59-1","Substance Name":"1-Benzylisoquinoline","IUPAC Name":"1-Benzylisoquinoline","Molecular Formula":"C16H13N","SMILES":"C(C1=CC=CC=C1)C1=NC=CC2=CC=CC=C12","InChI":"InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2","InChIKey":"IZTUINVRJSCOIR-UHFFFAOYSA-N","Average Mass":219.287,"Monoisotopic Mass":219.1048}
{"CAS":"56030-50-3","Substance Name":"Trepipam","IUPAC Name":"(1R)-7,8-Dimethoxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine","Molecular Formula":"C19H23NO2","SMILES":"COC1=CC2=C(C=C1OC)[C@H](CN(C)CC2)C1=CC=CC=C1","InChI":"InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m1/s1","InChIKey":"ICPHJSKVAZMKIV-QGZVFWFLSA-N","Average Mass":297.398,"Monoisotopic Mass":297.17288}
{"CAS":"213998-46-0","Substance Name":"Gantacurium chloride","IUPAC Name":"(1R,2S)-2-(3-{[(2Z)-2-Chloro-4-{3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-2-ium-2(1H)-yl]propoxy}-4-oxobut-2-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,\n5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride","Molecular Formula":"C53H69Cl3N2O14","SMILES":"[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)C(\\Cl)=C\\C(=O)OCCC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@@H]2C2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC","InChI":"InChI=1S/C53H69ClN2O14.2ClH/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10;;/h24-32,40,50H,13-23H2,1-12H3;2*1H/q+2;;/p-2/b39-32-;;/t40-,50+,55-,56+;;/m1../s1","InChIKey":"SDIFKXLSGXCGEN-WJUBNSBASA-L","Average Mass":1064.49,"Monoisotopic Mass":1062.38144}
{"CAS":"84957-29-9","Substance Name":"Cefpirome","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C22H22N6O5S2","SMILES":"CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC4=C3CCC4)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1","InChI":"InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1","InChIKey":"DKOQGJHPHLTOJR-WHRDSVKCSA-N","Average Mass":514.58,"Monoisotopic Mass":514.10931}
{"CAS":"898562-94-2","Substance Name":"2-(4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl)quinoline","Molecular Formula":"C25H20N4O","SMILES":"CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1","InChI":"InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3","InChIKey":"AZEXWHKOMMASPA-UHFFFAOYSA-N","Average Mass":392.462,"Monoisotopic Mass":392.16371}
{"CAS":"55779-48-1","Substance Name":"Coelenterazine","IUPAC Name":"8-Benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3(7H)-one","Molecular Formula":"C26H21N3O3","SMILES":"OC1=CC=C(CC2=NC3=C(CC4=CC=CC=C4)NC(=CN3C2=O)C2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2","InChIKey":"YHIPILPTUVMWQT-UHFFFAOYSA-N","Average Mass":423.472,"Monoisotopic Mass":423.15829}
{"CAS":"55602-38-5","Substance Name":"THC morpholinylbutyrate","IUPAC Name":"(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-yl 4-(morpholin-4-yl)butanoate","Molecular Formula":"C29H43NO4","SMILES":"[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(OC2(C)C)C=C(CCCCC)C=C1OC(=O)CCCN1CCOCC1","InChI":"InChI=1S/C29H43NO4/c1-5-6-7-9-22-19-25(33-27(31)10-8-13-30-14-16-32-17-15-30)28-23-18-21(2)11-12-24(23)29(3,4)34-26(28)20-22/h18-20,23-24H,5-17H2,1-4H3/t23-,24-/m1/s1","InChIKey":"HAQNKTBQOIAWDB-DNQXCXABSA-N","Average Mass":469.666,"Monoisotopic Mass":469.31921}
{"CAS":"55154-30-8","Substance Name":"AH 7921","IUPAC Name":"3,4-Dichloro-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide","Molecular Formula":"C16H22Cl2N2O","SMILES":"CN(C)C1(CNC(=O)C2=CC(Cl)=C(Cl)C=C2)CCCCC1","InChI":"InChI=1S/C16H22Cl2N2O/c1-20(2)16(8-4-3-5-9-16)11-19-15(21)12-6-7-13(17)14(18)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)","InChIKey":"JMZROFPPEXCTST-UHFFFAOYSA-N","Average Mass":329.27,"Monoisotopic Mass":328.11092}
{"CAS":"13354-65-9","Substance Name":"1,2,3,4-Dioxadiazete","IUPAC Name":"1,2,3,4-Dioxadiazete","Molecular Formula":"N2O2","SMILES":"O1ON=N1","InChI":"InChI=1S/N2O2/c1-2-4-3-1","InChIKey":"CNTUBXZTTNUMDA-UHFFFAOYSA-N","Average Mass":60.012,"Monoisotopic Mass":59.99598}
{"CAS":"60106-89-0","Substance Name":"1-[(Propan-2-yl)amino]-3-(2-propylphenoxy)propan-2-ol","IUPAC Name":"1-[(Propan-2-yl)amino]-3-(2-propylphenoxy)propan-2-ol","Molecular Formula":"C15H25NO2","SMILES":"CCCC1=C(OCC(O)CNC(C)C)C=CC=C1","InChI":"InChI=1/C15H25NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h5-6,8-9,12,14,16-17H,4,7,10-11H2,1-3H3","InChIKey":"JVHCMYZFGCOCTD-UHFFFAOYSA-N","Average Mass":251.37,"Monoisotopic Mass":251.18853}
{"CAS":"11062-77-4","Substance Name":"SUPEROXIDE","IUPAC Name":"Dioxidan-1-id-2-yl","Molecular Formula":"O2","SMILES":"[O][O-]","InChI":"InChI=1S/HO2/c1-2/h1H/p-1","InChIKey":"OUUQCZGPVNCOIJ-UHFFFAOYSA-M","Average Mass":31.999,"Monoisotopic Mass":31.99038}
{"CAS":"198470-84-7","Substance Name":"Parecoxib","IUPAC Name":"N-[4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonyl]propanamide","Molecular Formula":"C19H18N2O4S","SMILES":"CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1","InChI":"InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)","InChIKey":"TZRHLKRLEZJVIJ-UHFFFAOYSA-N","Average Mass":370.42,"Monoisotopic Mass":370.09873}
{"CAS":"590-18-1","Substance Name":"2-Butene, (2Z)-","IUPAC Name":"(2Z)-But-2-ene","Molecular Formula":"C4H8","SMILES":"C\\C=C/C","InChI":"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-","InChIKey":"IAQRGUVFOMOMEM-ARJAWSKDSA-N","Average Mass":56.108,"Monoisotopic Mass":56.0626}
{"CAS":"NOCAS_1336091","Substance Name":"Zirconium perchlorate","Molecular Formula":"Cl4O16Zr","SMILES":"[Zr+4].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/4ClHO4.Zr/c4*2-1(3,4)5;/h4*(H,2,3,4,5);/q;;;;+4/p-4","InChIKey":"MQGNWZLWQBTZJR-UHFFFAOYSA-J","Average Mass":489.01,"Monoisotopic Mass":485.69874}
{"CAS":"12018-00-7","Substance Name":"Chromium oxide (CrO)","IUPAC Name":"Chromium(2+) oxide","Molecular Formula":"CrO","SMILES":"[O--].[Cr++]","InChI":"InChI=1S/Cr.O/q+2;-2","InChIKey":"BGGJELJUYBEGKP-UHFFFAOYSA-N","Average Mass":67.995,"Monoisotopic Mass":67.93542}
{"CAS":"9005-80-5","Substance Name":"Inulin"}
{"CAS":"141-75-3","Substance Name":"Butyryl chloride","IUPAC Name":"Butanoyl chloride","Molecular Formula":"C4H7ClO","SMILES":"CCCC(Cl)=O","InChI":"InChI=1S/C4H7ClO/c1-2-3-4(5)6/h2-3H2,1H3","InChIKey":"DVECBJCOGJRVPX-UHFFFAOYSA-N","Average Mass":106.55,"Monoisotopic Mass":106.01854}
{"CAS":"36292-66-7","Substance Name":"Ethylketazocine","IUPAC Name":"(2S,6R)-3-(Cyclopropylmethyl)-6-ethyl-8-hydroxy-11-methyl-3,4,5,6-tetrahydro-2,6-methano-3-benzazocin-1(2H)-one","Molecular Formula":"C19H25NO2","SMILES":"[H]C1(C)[C@]2([H])N(CC3CC3)CC[C@@]1(CC)C1=C(C=CC(O)=C1)C2=O","InChI":"InChI=1/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12?,17-,19+/s2","InChIKey":"SEJUQQOPVAUETF-YPWXNSHQNA-N","Average Mass":299.414,"Monoisotopic Mass":299.18853}
{"CAS":"495-74-9","Substance Name":"Capillin","IUPAC Name":"1-Phenylhexa-2,4-diyn-1-one","Molecular Formula":"C12H8O","SMILES":"CC#CC#CC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3","InChIKey":"RAZOKRUZEQERLH-UHFFFAOYSA-N","Average Mass":168.195,"Monoisotopic Mass":168.05751}
{"CAS":"57-11-4","Substance Name":"Octadecanoic acid","IUPAC Name":"Octadecanoic acid","Molecular Formula":"C18H36O2","SMILES":"CCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)","InChIKey":"QIQXTHQIDYTFRH-UHFFFAOYSA-N","Average Mass":284.484,"Monoisotopic Mass":284.27153}
{"CAS":"121-71-1","Substance Name":"3-Hydroxyacetophenone","IUPAC Name":"1-(3-Hydroxyphenyl)ethan-1-one","Molecular Formula":"C8H8O2","SMILES":"CC(=O)C1=CC(O)=CC=C1","InChI":"InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3","InChIKey":"LUJMEECXHPYQOF-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"1383816-29-2","Substance Name":"2-[(3-endo)-3-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-6-benzothiazolecarboxylic acid","Molecular Formula":"C29H25F4N3O5S","SMILES":"OC(=O)C1=CC(F)=C2N=C(SC2=C1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OCC1=C(ON=C1C1=CC=CC=C1OC(F)(F)F)C1CC1","InChI":"InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+","InChIKey":"VYLOOGHLKSNNEK-PIIMJCKOSA-N","Average Mass":603.59,"Monoisotopic Mass":603.1451}
{"CAS":"1315-09-9","Substance Name":"Zinc selenide (ZnSe)","IUPAC Name":"(Selenido)zinc","Molecular Formula":"SeZn","SMILES":"[Zn]=[Se]","InChI":"InChI=1S/Se.Zn","InChIKey":"SBIBMFFZSBJNJF-UHFFFAOYSA-N","Average Mass":144.35,"Monoisotopic Mass":143.84566}
{"CAS":"4764-17-4","Substance Name":"(+/-)-3,4-(Methylenedioxy)amphetamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C10H13NO2","SMILES":"CC(N)CC1=CC=C2OCOC2=C1","InChI":"InChI=1/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3","InChIKey":"NGBBVGZWCFBOGO-UHFFFAOYSA-N","Average Mass":179.219,"Monoisotopic Mass":179.09463}
{"CAS":"3385-03-3","Substance Name":"Flunisolide","IUPAC Name":"(4aR,4bS,6aS,6bS,9aR,10aS,10bS,12S)-12-Fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one","Molecular Formula":"C24H31FO6","SMILES":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","InChI":"InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1","InChIKey":"XSFJVAJPIHIPKU-XWCQMRHXSA-N","Average Mass":434.504,"Monoisotopic Mass":434.21047}
{"CAS":"95-45-4","Substance Name":"Dimethylglyoxime","IUPAC Name":"N,N'-Butane-2,3-diylidenedihydroxylamine","Molecular Formula":"C4H8N2O2","SMILES":"CC(=NO)C(C)=NO","InChI":"InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3","InChIKey":"JGUQDUKBUKFFRO-UHFFFAOYSA-N","Average Mass":116.12,"Monoisotopic Mass":116.05858}
{"CAS":"20846-91-7","Substance Name":"Ethylenediamine-N,N′-disuccinic acid","IUPAC Name":"(2S,2'S)-2,2'-[Ethane-1,2-diylbis(azanediyl)]dibutanedioic acid (non-preferred name)","Molecular Formula":"C10H16N2O8","SMILES":"OC(=O)C[C@H](NCCN[C@@H](CC(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1","InChIKey":"VKZRWSNIWNFCIQ-WDSKDSINSA-N","Average Mass":292.244,"Monoisotopic Mass":292.09067}
{"CAS":"199463-33-7","Substance Name":"N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)-2-pyrimidinamine","IUPAC Name":"N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-amine","Molecular Formula":"C22H23FN4","SMILES":"CC1N(CCC2=CC=CC=C12)C1=NC(NC2=CC=C(F)C=C2)=NC(C)=C1C","InChI":"InChI=1/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)","InChIKey":"LECZXZOBEZITCL-UHFFFAOYSA-N","Average Mass":362.452,"Monoisotopic Mass":362.19067}
{"CAS":"133242-30-5","Substance Name":"Landiolol","IUPAC Name":"[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl 3-{4-[(2S)-2-hydroxy-3-({2-[(morpholine-4-carbonyl)amino]ethyl}amino)propoxy]phenyl}propanoate","Molecular Formula":"C25H39N3O8","SMILES":"CC1(C)OC[C@@H](COC(=O)CCC2=CC=C(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)C=C2)O1","InChI":"InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1","InChIKey":"WMDSZGFJQKSLLH-RBBKRZOGSA-N","Average Mass":509.6,"Monoisotopic Mass":509.27371}
{"CAS":"2088-71-3","Substance Name":"Testosterone benzoate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl benzoate","Molecular Formula":"C26H32O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)C3=CC=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1","InChIKey":"RZJSCADWIWNGKI-IXKNJLPQSA-N","Average Mass":392.539,"Monoisotopic Mass":392.23514}
{"CAS":"21256-18-8","Substance Name":"Oxaprozin","IUPAC Name":"3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid","Molecular Formula":"C18H15NO3","SMILES":"OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)","InChIKey":"OFPXSFXSNFPTHF-UHFFFAOYSA-N","Average Mass":293.322,"Monoisotopic Mass":293.10519}
{"CAS":"117-39-5","Substance Name":"Quercetin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O7","SMILES":"OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H","InChIKey":"REFJWTPEDVJJIY-UHFFFAOYSA-N","Average Mass":302.238,"Monoisotopic Mass":302.04265}
{"CAS":"12136-78-6","Substance Name":"Molybdenum silicide (MoSi2)","Molecular Formula":"MoSi2","SMILES":"[Si-4].[Si-4].[Mo+6]","InChI":"InChI=1S/Mo.2Si/q+6;2*-4","InChIKey":"ZEDQMKUMPKTVJR-UHFFFAOYSA-N","Average Mass":152.12,"Monoisotopic Mass":153.86035}
{"CAS":"333-41-5","Substance Name":"Diazinon","IUPAC Name":"O,O-Diethyl O-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl] phosphorothioate","Molecular Formula":"C12H21N2O3PS","SMILES":"CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C","InChI":"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3","InChIKey":"FHIVAFMUCKRCQO-UHFFFAOYSA-N","Average Mass":304.34,"Monoisotopic Mass":304.10105}
{"CAS":"960-05-4","Substance Name":"Carbubarb","IUPAC Name":"2-(5-Butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl carbamate","Molecular Formula":"C11H17N3O5","SMILES":"CCCCC1(CCOC(N)=O)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)","InChIKey":"ZWGPHQZXAPWKOV-UHFFFAOYSA-N","Average Mass":271.273,"Monoisotopic Mass":271.11682}
{"CAS":"91-33-8","Substance Name":"Benzthiazide","IUPAC Name":"3-[(Benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-1,2-dihydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C15H14ClN3O4S3","SMILES":"NS(=O)(=O)C1=C(Cl)C=C2N=C(CSCC3=CC=CC=C3)NS(=O)(=O)C2=C1","InChI":"InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)","InChIKey":"NDTSRXAMMQDVSW-UHFFFAOYSA-N","Average Mass":431.92,"Monoisotopic Mass":430.9835}
{"CAS":"814-89-1","Substance Name":"Ethanedioic acid cobalt(2+) salt (1:1)","IUPAC Name":"Cobalt(2+) ethanedioate","Molecular Formula":"C2CoO4","SMILES":"[Co++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Co/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"MULYSYXKGICWJF-UHFFFAOYSA-L","Average Mass":146.951,"Monoisotopic Mass":146.91285}
{"CAS":"54239-37-1","Substance Name":"Cimaterol","IUPAC Name":"2-Amino-5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzonitrile","Molecular Formula":"C12H17N3O","SMILES":"CC(C)NCC(O)C1=CC=C(N)C(=C1)C#N","InChI":"InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3","InChIKey":"BUXRLJCGHZZYNE-UHFFFAOYSA-N","Average Mass":219.288,"Monoisotopic Mass":219.13716}
{"CAS":"10102-03-1","Substance Name":"Nitrogen pentoxide","IUPAC Name":"1,1,3,3-Tetraoxo-1lambda~5~,3lambda~5~-diazoxane","Molecular Formula":"N2O5","SMILES":"[O-][N+](=O)O[N+]([O-])=O","InChI":"InChI=1S/N2O5/c3-1(4)7-2(5)6","InChIKey":"ZWWCURLKEXEFQT-UHFFFAOYSA-N","Average Mass":108.009,"Monoisotopic Mass":107.98072}
{"CAS":"14405-43-7","Substance Name":"Gallium tris(acetylacetonate)","Molecular Formula":"C15H21GaO6","SMILES":"[Ga+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Ga/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"IMMRYVXLCAMRNK-UHFFFAOYSA-N","Average Mass":367.05,"Monoisotopic Mass":366.05939}
{"CAS":"13011-54-6","Substance Name":"Ammonium sodium hydrogenorthophosphate","IUPAC Name":"Ammonium sodium hydrogen phosphate (1/1/1)","Molecular Formula":"H5NNaO4P","SMILES":"[NH4+].[Na+].OP([O-])([O-])=O","InChI":"InChI=1S/H3N.Na.H3O4P/c;;1-5(2,3)4/h1H3;;(H3,1,2,3,4)/q;+1;/p-1","InChIKey":"CUXQLKLUPGTTKL-UHFFFAOYSA-M","Average Mass":137.007,"Monoisotopic Mass":136.98539}
{"CAS":"NOCAS_1337177","Substance Name":"(3beta,17alpha,20R)-17,20-Epoxypregn-5-ene-3,21-diol","Molecular Formula":"C21H32O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@]21O[C@@H]1CO","InChI":"InChI=1S/C21H32O3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20)18(12-22)24-21/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1","InChIKey":"FMOHTQBFGJULLE-XXHSLLPRSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"12078-25-0","Substance Name":"Dicarbonyl(eta5-2,4-cyclopentadien-1-yl)cobalt","Molecular Formula":"C7H7CoO2","SMILES":"[Co+].C#[O].C#[O].[CH-]1C=CC=C1","InChI":"InChI=1S/C5H5.2CHO.Co/c1-2-4-5-3-1;2*1-2;/h1-5H;2*1H;/q-1;;;+1","InChIKey":"VFYKWXVZYATONG-UHFFFAOYSA-N","Average Mass":182.064,"Monoisotopic Mass":181.9778}
{"CAS":"60889-05-6","Substance Name":"4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy)-","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl hydrogen sulfate","Molecular Formula":"C15H10O10S","SMILES":"OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)","InChIKey":"DNAYVNOVGHZZLH-UHFFFAOYSA-N","Average Mass":382.3,"Monoisotopic Mass":381.99947}
{"CAS":"NOCAS_1336011","Substance Name":"3‐[4‐(4‐Cyclohexylpiperazin‐1‐yl)butyl]‐2,3‐ dihydro‐1,3‐benzothiazole‐2‐thione","Molecular Formula":"C21H31N3S2","SMILES":"S=C1SC2=CC=CC=C2N1CCCCN1CCN(CC1)C1CCCCC1","InChI":"InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2","InChIKey":"FJGOTAJCEJCFEV-UHFFFAOYSA-N","Average Mass":389.62,"Monoisotopic Mass":389.19594}
{"CAS":"628-96-6","Substance Name":"Ethylene glycol dinitrate","IUPAC Name":"Ethane-1,2-diyl dinitrate","Molecular Formula":"C2H4N2O6","SMILES":"[O-][N+](=O)OCCO[N+]([O-])=O","InChI":"InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2","InChIKey":"UQXKXGWGFRWILX-UHFFFAOYSA-N","Average Mass":152.062,"Monoisotopic Mass":152.00694}
{"CAS":"154992-24-2","Substance Name":"RU 58841","IUPAC Name":"4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile","Molecular Formula":"C17H18F3N3O3","SMILES":"CC1(C)N(CCCCO)C(=O)N(C1=O)C1=CC(=C(C=C1)C#N)C(F)(F)F","InChI":"InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3","InChIKey":"ARBYGDBJECGMGA-UHFFFAOYSA-N","Average Mass":369.344,"Monoisotopic Mass":369.13003}
{"CAS":"37278-89-0","Substance Name":"Xylanase"}
{"CAS":"71-55-6","Substance Name":"1,1,1-Trichloroethane","IUPAC Name":"1,1,1-Trichloroethane","Molecular Formula":"C2H3Cl3","SMILES":"CC(Cl)(Cl)Cl","InChI":"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3","InChIKey":"UOCLXMDMGBRAIB-UHFFFAOYSA-N","Average Mass":133.4,"Monoisotopic Mass":131.93003}
{"CAS":"4872-34-8","Substance Name":"2,4-Dioxa-1,3-diphosphanonan-9-oic acid, 1,1,3,7-tetrahydroxy-7-methyl-, 1,3-dioxide, ion(1-)","IUPAC Name":"3-Hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoate","Molecular Formula":"C6H13O10P2","SMILES":"CC(O)(CCOP(O)(=O)OP(O)(O)=O)CC([O-])=O","InChI":"InChI=1/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-1","InChIKey":"SIGQQUBJQXSAMW-UHFFFAOYNA-M","Average Mass":307.108,"Monoisotopic Mass":306.99894}
{"CAS":"123594-64-9","Substance Name":"rel-(4aR,10bR)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano[4,3-b]-1,4-oxazin-9-ol","IUPAC Name":"(4aS,10bS)-4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-[1]benzopyrano[4,3-b][1,4]oxazin-9-ol","Molecular Formula":"C14H19NO3","SMILES":"[H][C@]12COC3=CC=C(O)C=C3[C@]1([H])OCCN2CCC","InChI":"InChI=1/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/s2","InChIKey":"YOILXOMTHPUMRG-JSGCOSHPSA-N","Average Mass":249.31,"Monoisotopic Mass":249.13649}
{"CAS":"911115-16-7","Substance Name":"Decoglurant","Molecular Formula":"C21H11F6N5","SMILES":"NC1=NC=C(C=C1)C#CC1=C2N=C(C=C(N2N=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)","InChIKey":"DMJHZVARRXJSEG-UHFFFAOYSA-N","Average Mass":447.344,"Monoisotopic Mass":447.09186}
{"CAS":"14114-46-6","Substance Name":"3,7-Dimethyl-1-propargylxanthine","IUPAC Name":"3,7-Dimethyl-1-(prop-2-yn-1-yl)-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C10H10N4O2","SMILES":"CN1C=NC2=C1C(=O)N(CC#C)C(=O)N2C","InChI":"InChI=1S/C10H10N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6H,5H2,2-3H3","InChIKey":"IORPOFJLSIHJOG-UHFFFAOYSA-N","Average Mass":218.216,"Monoisotopic Mass":218.08038}
{"CAS":"532-27-4","Substance Name":"2-Chloroacetophenone","IUPAC Name":"2-Chloro-1-phenylethan-1-one","Molecular Formula":"C8H7ClO","SMILES":"ClCC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2","InChIKey":"IMACFCSSMIZSPP-UHFFFAOYSA-N","Average Mass":154.59,"Monoisotopic Mass":154.01854}
{"CAS":"472-70-8","Substance Name":"Cryptoxanthin","IUPAC Name":"(3R)-beta,beta-Caroten-3-ol","Molecular Formula":"C40H56O","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C","InChI":"InChI=1/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/s2","InChIKey":"DMASLKHVQRHNES-FKKUPVFPSA-N","Average Mass":552.887,"Monoisotopic Mass":552.43312}
{"CAS":"15183-26-3","Substance Name":"2-(6,7-Dimethoxy-benzo[1,3]dioxol-5-yl)-1-methyl-ethylamine","IUPAC Name":"1-(6,7-Dimethoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C12H17NO4","SMILES":"COC1=C(OC)C(CC(C)N)=CC2=C1OCO2","InChI":"InChI=1/C12H17NO4/c1-7(13)4-8-5-9-11(17-6-16-9)12(15-3)10(8)14-2/h5,7H,4,6,13H2,1-3H3","InChIKey":"UQXNREZPUUGSKM-UHFFFAOYSA-N","Average Mass":239.271,"Monoisotopic Mass":239.11576}
{"CAS":"126448-41-7","Substance Name":"1,2,3-Benzothiadiazole-7-carbothioic acid","IUPAC Name":"1,2,3-Benzothiadiazole-7-carbothioic S-acid","Molecular Formula":"C7H4N2OS2","SMILES":"SC(=O)C1=C2SN=NC2=CC=C1","InChI":"InChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)","InChIKey":"CGIHPACLZJDCBQ-UHFFFAOYSA-N","Average Mass":196.24,"Monoisotopic Mass":195.97651}
{"CAS":"88122-99-0","Substance Name":"Ethylhexyl triazone","IUPAC Name":"Tris(2-ethylhexyl) 4,4',4''-[1,3,5-triazine-2,4,6-triyltris(azanediyl)]tribenzoate","Molecular Formula":"C48H66N6O6","SMILES":"CCCCC(CC)COC(=O)C1=CC=C(NC2=NC(NC3=CC=C(C=C3)C(=O)OCC(CC)CCCC)=NC(NC3=CC=C(C=C3)C(=O)OCC(CC)CCCC)=N2)C=C1","InChI":"InChI=1S/C48H66N6O6/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54)","InChIKey":"JGUMTYWKIBJSTN-UHFFFAOYSA-N","Average Mass":823.092,"Monoisotopic Mass":822.50438}
{"CAS":"62207-76-5","Substance Name":"Bis(3-fluorosalicylal)ethylenediaminecobalt(II)","Molecular Formula":"C16H12CoF2N2O2","SMILES":"[O-]C1=C(\\C=[N]2\\CC\\[N]([Co++]2)=C\\C2=CC=CC(F)=C2[O-])C=CC=C1F","InChI":"InChI=1S/C16H14F2N2O2.Co/c17-13-5-1-3-11(15(13)21)9-19-7-8-20-10-12-4-2-6-14(18)16(12)22;/h1-6,9-10,21-22H,7-8H2;/q;+2/p-2/b19-9+,20-10+;","InChIKey":"DGDZLFWNPPLOHJ-HCURTGQUSA-L","Average Mass":361.214,"Monoisotopic Mass":361.01988}
{"CAS":"12007-25-9","Substance Name":"Magnesium diboride","Molecular Formula":"B2Mg","SMILES":"B#[Mg]#B","InChI":"InChI=1S/2B.Mg","InChIKey":"PZKRHHZKOQZHIO-UHFFFAOYSA-N","Average Mass":45.93,"Monoisotopic Mass":46.00365}
{"CAS":"622-96-8","Substance Name":"4-Ethyltoluene","IUPAC Name":"1-Ethyl-4-methylbenzene","Molecular Formula":"C9H12","SMILES":"CCC1=CC=C(C)C=C1","InChI":"InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","InChIKey":"JRLPEMVDPFPYPJ-UHFFFAOYSA-N","Average Mass":120.195,"Monoisotopic Mass":120.0939}
{"CAS":"36734-19-7","Substance Name":"3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide","IUPAC Name":"3-(3,5-Dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)imidazolidine-1-carboxamide","Molecular Formula":"C13H13Cl2N3O3","SMILES":"CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1","InChI":"InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)","InChIKey":"ONUFESLQCSAYKA-UHFFFAOYSA-N","Average Mass":330.17,"Monoisotopic Mass":329.0334}
{"CAS":"127-47-9","Substance Name":"Retinol acetate","IUPAC Name":"O~15~-Acetylretinol","Molecular Formula":"C22H32O2","SMILES":"CC(=O)OC\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+","InChIKey":"QGNJRVVDBSJHIZ-QHLGVNSISA-N","Average Mass":328.496,"Monoisotopic Mass":328.24023}
{"CAS":"3691-78-9","Substance Name":"Benzethidine [INN:BAN:DCF]","IUPAC Name":"Ethyl 1-[2-(benzyloxy)ethyl]-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C23H29NO3","SMILES":"CCOC(=O)C1(CCN(CCOCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3","InChIKey":"UVTBZAWTRVBTMK-UHFFFAOYSA-N","Average Mass":367.489,"Monoisotopic Mass":367.21474}
{"CAS":"500-85-6","Substance Name":"2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]-","IUPAC Name":"4-[(4-Hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one","Molecular Formula":"C12H9NO2","SMILES":"OC1=CC=C(C=C1)N=C1C=CC(=O)C=C1","InChI":"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","InChIKey":"RSAZYXZUJROYKR-UHFFFAOYSA-N","Average Mass":199.209,"Monoisotopic Mass":199.06333}
{"CAS":"26009-24-5","Substance Name":"Poly(p-phenylenevinylene)","Molecular Formula":"(C8H6)n","SMILES":"*\\C=C\\C1=CC=C(-*)C=C1 |$star_e;;;;;;;star_e;;$,c:8,t:3,5,Sg:n:0,1,2,7,9,8,3,6,4,5::ht|"}
{"CAS":"171236-04-7","Substance Name":"Neotripterifordin","Molecular Formula":"C20H30O3","SMILES":"C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(COC1=O)[C@H]2CC3","InChI":"InChI=1/C20H30O3/c1-17-7-3-8-20(16(21)23-12-17)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15-,17+,18-,19+,20+/s2","InChIKey":"WAZWEQYFSTXTHA-QVPMEUFTNA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"7803-51-2","Substance Name":"Phosphine","IUPAC Name":"Phosphane","Molecular Formula":"H3P","SMILES":"P","InChI":"InChI=1S/H3P/h1H3","InChIKey":"XYFCBTPGUUZFHI-UHFFFAOYSA-N","Average Mass":33.998,"Monoisotopic Mass":33.99724}
{"CAS":"53179-13-8","Substance Name":"5-methyl-1-phenyl-2(1H)-Pyridone","IUPAC Name":"5-Methyl-1-phenylpyridin-2(1H)-one","Molecular Formula":"C12H11NO","SMILES":"CC1=CN(C(=O)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3","InChIKey":"ISWRGOKTTBVCFA-UHFFFAOYSA-N","Average Mass":185.226,"Monoisotopic Mass":185.08406}
{"CAS":"NOCAS_1028188","Substance Name":"Curium hydroxide","Molecular Formula":"CmH3O3","SMILES":"[OH-].[OH-].[OH-].[Cm]","InChI":"InChI=1S/Cm.3H2O/h;3*1H2/p-3","InChIKey":"WZHFCDJSVMPBPA-UHFFFAOYSA-K","Average Mass":298.023,"Monoisotopic Mass":298.01}
{"CAS":"51-21-8","Substance Name":"5-Fluorouracil","IUPAC Name":"5-Fluoropyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C4H3FN2O2","SMILES":"FC1=CNC(=O)NC1=O","InChI":"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","InChIKey":"GHASVSINZRGABV-UHFFFAOYSA-N","Average Mass":130.078,"Monoisotopic Mass":130.01786}
{"CAS":"873-66-5","Substance Name":"trans-beta-Methylstyrene","Molecular Formula":"C9H10","SMILES":"C\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+","InChIKey":"QROGIFZRVHSFLM-QHHAFSJGSA-N","Average Mass":118.179,"Monoisotopic Mass":118.07825}
{"CAS":"13718-26-8","Substance Name":"Sodium metavanadate","IUPAC Name":"Sodium trioxidovanadate(1-)","Molecular Formula":"NaO3V","SMILES":"[Na+].[O-][V](=O)=O","InChI":"InChI=1S/Na.3O.V/q+1;;;-1;","InChIKey":"CMZUMMUJMWNLFH-UHFFFAOYSA-N","Average Mass":121.928,"Monoisotopic Mass":121.91847}
{"CAS":"10567-02-9","Substance Name":"1-Ethoxy-N,N,N-trimethyl-1-oxohexadecan-2-aminium bromide","IUPAC Name":"1-Ethoxy-N,N,N-trimethyl-1-oxohexadecan-2-aminium bromide","Molecular Formula":"C21H44BrNO2","SMILES":"[Br-].CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C","InChI":"InChI=1S/C21H44NO2.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(22(3,4)5)21(23)24-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1","InChIKey":"FXQJFHYFOGHZTB-UHFFFAOYSA-M","Average Mass":422.492,"Monoisotopic Mass":421.25554}
{"CAS":"60-57-1","Substance Name":"Dieldrin","IUPAC Name":"rel-(1aR,2R,2aS,6R,6aR,7S,7aS)-3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene","Molecular Formula":"C12H8Cl6O","SMILES":"ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl","InChI":"InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-","InChIKey":"DFBKLUNHFCTMDC-PICURKEMSA-N","Average Mass":380.9,"Monoisotopic Mass":377.87063}
{"CAS":"3458-72-8","Substance Name":"Ammonium citrate (3:1)","IUPAC Name":"Triammonium 2-hydroxypropane-1,2,3-tricarboxylate","Molecular Formula":"C6H17N3O7","SMILES":"[NH4+].[NH4+].[NH4+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3","InChIKey":"YWYZEGXAUVWDED-UHFFFAOYSA-N","Average Mass":243.216,"Monoisotopic Mass":243.10665}
{"CAS":"105431-72-9","Substance Name":"1,3-Dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)-2H-Indol-2-one","IUPAC Name":"1-Phenyl-3,3-bis[(pyridin-4-yl)methyl]-1,3-dihydro-2H-indol-2-one","Molecular Formula":"C26H21N3O","SMILES":"O=C1N(C2=CC=CC=C2C1(CC1=CC=NC=C1)CC1=CC=NC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2","InChIKey":"YEJCDKJIEMIWRQ-UHFFFAOYSA-N","Average Mass":391.474,"Monoisotopic Mass":391.16846}
{"CAS":"7440-21-3","Substance Name":"Silicon","IUPAC Name":"Silicon","Molecular Formula":"Si","SMILES":"[Si]","InChI":"InChI=1S/Si","InChIKey":"XUIMIQQOPSSXEZ-UHFFFAOYSA-N","Average Mass":28.085,"Monoisotopic Mass":27.97693}
{"CAS":"144-33-2","Substance Name":"Disodium hydrogen citrate","IUPAC Name":"Disodium 3-carboxy-3-hydroxypentanedioate","Molecular Formula":"C6H6Na2O7","SMILES":"[Na+].[Na+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O","InChI":"InChI=1S/C6H8O7.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;2*+1/p-2","InChIKey":"CEYULKASIQJZGP-UHFFFAOYSA-L","Average Mass":236.087,"Monoisotopic Mass":235.99089}
{"CAS":"31828-71-4","Substance Name":"Mexiletine","IUPAC Name":"1-(2,6-Dimethylphenoxy)propan-2-amine","Molecular Formula":"C11H17NO","SMILES":"CC(N)COC1=C(C)C=CC=C1C","InChI":"InChI=1/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3","InChIKey":"VLPIATFUUWWMKC-UHFFFAOYSA-N","Average Mass":179.263,"Monoisotopic Mass":179.13101}
{"CAS":"9005-98-5","Substance Name":"Nitrile rubber"}
{"CAS":"3569-10-6","Substance Name":"Valerenic acid","IUPAC Name":"(2E)-3-[(4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid","Molecular Formula":"C15H22O2","SMILES":"C[C@@H]1CC[C@@H](\\C=C(/C)C(O)=O)C2=C(C)CC[C@H]12","InChI":"InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1","InChIKey":"FEBNTWHYQKGEIQ-SUKRRCERSA-N","Average Mass":234.339,"Monoisotopic Mass":234.16198}
{"CAS":"528-53-0","Substance Name":"3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride","IUPAC Name":"3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-1-ium chloride","Molecular Formula":"C15H11ClO7","SMILES":"[Cl-].OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H","InChIKey":"FFNDMZIBVDSQFI-UHFFFAOYSA-N","Average Mass":338.7,"Monoisotopic Mass":338.01933}
{"CAS":"55199-25-2","Substance Name":"(2Z)-4-Amino-2-butenoic acid","IUPAC Name":"(2Z)-4-Aminobut-2-enoic acid","Molecular Formula":"C4H7NO2","SMILES":"NC\\C=C/C(O)=O","InChI":"InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1-","InChIKey":"FMKJUUQOYOHLTF-UPHRSURJSA-N","Average Mass":101.105,"Monoisotopic Mass":101.04768}
{"CAS":"36127-17-0","Substance Name":"2-(Carbomethoxy)-3-tropinone","IUPAC Name":"Methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C10H15NO3","SMILES":"COC(=O)C1C2CCC(CC1=O)N2C","InChI":"InChI=1/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3","InChIKey":"WXEMSGQRTGSYOG-UHFFFAOYSA-N","Average Mass":197.234,"Monoisotopic Mass":197.10519}
{"CAS":"86050-77-3","Substance Name":"Gadopentetate dimeglumine [USAN:USP]","IUPAC Name":"Gadolinium 2,2'-([(carboxylatomethyl)azanediyl]bis{(ethane-2,1-diyl)[(carboxymethyl)azanediyl]})diacetate--(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (1/1/2) (non-preferred name)","Molecular Formula":"C28H54GdN5O20","SMILES":"[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O","InChI":"InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1","InChIKey":"LGMLJQFQKXPRGA-VPVMAENOSA-K","Average Mass":938.01,"Monoisotopic Mass":938.26032}
{"CAS":"538-23-8","Substance Name":"Tricaprylin","IUPAC Name":"Propane-1,2,3-triyl trioctanoate","Molecular Formula":"C27H50O6","SMILES":"CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC","InChI":"InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3","InChIKey":"VLPFTAMPNXLGLX-UHFFFAOYSA-N","Average Mass":470.691,"Monoisotopic Mass":470.36074}
{"CAS":"64436-13-1","Substance Name":"Arsenobetaine","IUPAC Name":"(Trimethylarsaniumyl)acetate","Molecular Formula":"C5H11AsO2","SMILES":"C[As+](C)(C)CC([O-])=O","InChI":"InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3","InChIKey":"SPTHHTGLGVZZRH-UHFFFAOYSA-N","Average Mass":178.063,"Monoisotopic Mass":177.9975}
{"CAS":"NOCAS_1030499","Substance Name":"GelRed","Molecular Formula":"C60H72I2N8O5","SMILES":"[I-].[I-].NC1=CC2=C(C3=CC=CC=C3)[N+](CCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC[N+]3=C(C4=CC=CC=C4)C4=CC(N)=CC=C4C4=C3C=C(N)C=C4)=C3C=C(N)C=CC3=C2C=C1","InChI":"InChI=1S/C60H70N8O5.2HI/c61-45-21-25-49-51-27-23-47(63)41-55(51)67(59(53(49)39-45)43-15-5-1-6-16-43)31-11-3-9-19-57(69)65-29-13-33-71-35-37-73-38-36-72-34-14-30-66-58(70)20-10-4-12-32-68-56-42-48(64)24-28-52(56)50-26-22-46(62)40-54(50)60(68)44-17-7-2-8-18-44;;/h1-2,5-8,15-18,21-28,39-42,63-64H,3-4,9-14,19-20,29-38,61-62H2,(H2,65,66,69,70);2*1H","InChIKey":"JGBUYEVOKHLFID-UHFFFAOYSA-N","Average Mass":1239.096,"Monoisotopic Mass":1238.37151}
{"CAS":"711085-63-1","Substance Name":"N-[(3R)-1-Azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide","IUPAC Name":"N-[(3R)-1-Azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide","Molecular Formula":"C14H17ClN2O","SMILES":"ClC1=CC=C(C=C1)C(=O)N[C@H]1CN2CCC1CC2","InChI":"InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1","InChIKey":"WECKJONDRAUFDD-ZDUSSCGKSA-N","Average Mass":264.75,"Monoisotopic Mass":264.10294}
{"CAS":"1465-16-3","Substance Name":"3-[2-(Dimethylamino)ethyl]-1-methyl-1H-indol-4-ol","IUPAC Name":"3-[2-(Dimethylamino)ethyl]-1-methyl-1H-indol-4-ol","Molecular Formula":"C13H18N2O","SMILES":"CN(C)CCC1=CN(C)C2=C1C(O)=CC=C2","InChI":"InChI=1S/C13H18N2O/c1-14(2)8-7-10-9-15(3)11-5-4-6-12(16)13(10)11/h4-6,9,16H,7-8H2,1-3H3","InChIKey":"MZZRFEIDRWKTKJ-UHFFFAOYSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"2597-43-5","Substance Name":"Hydroxymethyl radical","IUPAC Name":"Hydroxymethyl","Molecular Formula":"CH3O","SMILES":"[CH2]O","InChI":"InChI=1S/CH3O/c1-2/h2H,1H2","InChIKey":"CBOIHMRHGLHBPB-UHFFFAOYSA-N","Average Mass":31.034,"Monoisotopic Mass":31.01839}
{"CAS":"NOCAS_1046587","Substance Name":"Vinyldithiins"}
{"CAS":"835-31-4","Substance Name":"Naphazoline","IUPAC Name":"2-[(Naphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole","Molecular Formula":"C14H14N2","SMILES":"C(C1=NCCN1)C1=CC=CC2=C1C=CC=C2","InChI":"InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)","InChIKey":"CNIIGCLFLJGOGP-UHFFFAOYSA-N","Average Mass":210.28,"Monoisotopic Mass":210.1157}
{"CAS":"13980-94-4","Substance Name":"2-(3-Chlorophenyl)-3-methylbutane-2,3-diol","IUPAC Name":"2-(3-Chlorophenyl)-3-methylbutane-2,3-diol","Molecular Formula":"C11H15ClO2","SMILES":"CC(C)(O)C(C)(O)C1=CC=CC(Cl)=C1","InChI":"InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3","InChIKey":"OLXAYPPTCHXQRE-UHFFFAOYSA-N","Average Mass":214.69,"Monoisotopic Mass":214.07606}
{"CAS":"121062-08-6","Substance Name":"Melanotan-II","IUPAC Name":"(3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-{3-[(diaminomethylidene)amino]propyl}-12-[(1H-imidazol-5-yl)methyl]-3-[(1H-indol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-h\nexaazacyclotricosane-23-carboxamide","Molecular Formula":"C50H69N15O9","SMILES":"CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(N)=O","InChI":"InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1","InChIKey":"JDKLPDJLXHXHNV-MFVUMRCOSA-N","Average Mass":1024.198,"Monoisotopic Mass":1023.54027}
{"CAS":"14364-93-3","Substance Name":"Iodotrimethylplatinum(IV)","Molecular Formula":"C3H9IPt","SMILES":"[CH3-].[CH3-].[CH3-].I[Pt]","InChI":"InChI=1S/3CH3.HI.Pt/h3*1H3;1H;/q3*-1;;+1/p-1","InChIKey":"ZCSQPOLLUOLHHF-UHFFFAOYSA-M","Average Mass":367.095,"Monoisotopic Mass":366.94133}
{"CAS":"61422-45-5","Substance Name":"Carmofur","IUPAC Name":"5-Fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamide","Molecular Formula":"C11H16FN3O3","SMILES":"CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O","InChI":"InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)","InChIKey":"AOCCBINRVIKJHY-UHFFFAOYSA-N","Average Mass":257.265,"Monoisotopic Mass":257.11757}
{"CAS":"13477-09-3","Substance Name":"Barium hydride (BaH2)","IUPAC Name":"Barium dihydride","Molecular Formula":"BaH2","SMILES":"[H][Ba][H]","InChI":"InChI=1S/Ba.2H","InChIKey":"MUBOSUMMMUSVEO-UHFFFAOYSA-N","Average Mass":139.343,"Monoisotopic Mass":139.9209}
{"CAS":"112091-17-5","Substance Name":"6-Chloronicotine","IUPAC Name":"2-Chloro-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine","Molecular Formula":"C10H13ClN2","SMILES":"CN1CCC[C@H]1C1=CN=C(Cl)C=C1","InChI":"InChI=1S/C10H13ClN2/c1-13-6-2-3-9(13)8-4-5-10(11)12-7-8/h4-5,7,9H,2-3,6H2,1H3/t9-/m0/s1","InChIKey":"SVVOLGNZRGLPIU-VIFPVBQESA-N","Average Mass":196.68,"Monoisotopic Mass":196.07673}
{"CAS":"85-68-7","Substance Name":"Benzyl butyl phthalate","IUPAC Name":"Benzyl butyl benzene-1,2-dicarboxylate","Molecular Formula":"C19H20O4","SMILES":"CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1","InChI":"InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3","InChIKey":"IRIAEXORFWYRCZ-UHFFFAOYSA-N","Average Mass":312.365,"Monoisotopic Mass":312.13616}
{"CAS":"128-33-6","Substance Name":"5-alpha-Cholesta-8,24-dien-3-beta-ol","Molecular Formula":"C27H44O","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3)[C@H](C)CCC=C(C)C","InChI":"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1","InChIKey":"CGSJXLIKVBJVRY-XTGBIJOFSA-N","Average Mass":384.648,"Monoisotopic Mass":384.33922}
{"CAS":"80180-26-3","Substance Name":"4-[3-(tert-Butylamino)-2-hydroxypropoxy]-3-iodo-1H-indole-2-carbonitrile","IUPAC Name":"4-[3-(tert-Butylamino)-2-hydroxypropoxy]-3-iodo-1H-indole-2-carbonitrile","Molecular Formula":"C16H20IN3O2","SMILES":"CC(C)(C)NCC(O)COC1=CC=CC2=C1C(I)=C(N2)C#N","InChI":"InChI=1/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3","InChIKey":"JBLUMBNIBNHRSO-UHFFFAOYSA-N","Average Mass":413.259,"Monoisotopic Mass":413.06002}
{"CAS":"868-14-4","Substance Name":"Potassium bitartrate","IUPAC Name":"Potassium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate","Molecular Formula":"C4H5KO6","SMILES":"[K+].O[C@H]([C@@H](O)C([O-])=O)C(O)=O","InChI":"InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1","InChIKey":"KYKNRZGSIGMXFH-ZVGUSBNCSA-M","Average Mass":188.176,"Monoisotopic Mass":187.97232}
{"CAS":"885671-63-6","Substance Name":"3-[2-(Dimethylamino)ethyl]-6-fluoro-1-(1-methylethyl)-1H-indol-4-ol","Molecular Formula":"C15H21FN2O","SMILES":"CC(C)N1C=C(CCN(C)C)C2=C(O)C=C(F)C=C12","InChI":"InChI=1S/C15H21FN2O/c1-10(2)18-9-11(5-6-17(3)4)15-13(18)7-12(16)8-14(15)19/h7-10,19H,5-6H2,1-4H3","InChIKey":"PAUIFMSQKOHMQT-UHFFFAOYSA-N","Average Mass":264.344,"Monoisotopic Mass":264.16379}
{"CAS":"848259-27-8","Substance Name":"Pemafibrate","IUPAC Name":"(2R)-2-[3-({(1,3-Benzoxazol-2-yl)[3-(4-methoxyphenoxy)propyl]amino}methyl)phenoxy]butanoic acid","Molecular Formula":"C28H30N2O6","SMILES":"CC[C@@H](OC1=CC=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=CC=CC=C3O2)=C1)C(O)=O","InChI":"InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1","InChIKey":"ZHKNLJLMDFQVHJ-RUZDIDTESA-N","Average Mass":490.556,"Monoisotopic Mass":490.21039}
{"CAS":"137403-12-4","Substance Name":"L 694247","IUPAC Name":"N-[4-({5-[3-(2-Aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)phenyl]methanesulfonamide","Molecular Formula":"C20H21N5O3S","SMILES":"CS(=O)(=O)NC1=CC=C(CC2=NOC(=N2)C2=CC3=C(NC=C3CCN)C=C2)C=C1","InChI":"InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3","InChIKey":"HKXMQLISPYELRD-UHFFFAOYSA-N","Average Mass":411.48,"Monoisotopic Mass":411.13651}
{"CAS":"475086-01-2","Substance Name":"Selexipag","Molecular Formula":"C26H32N4O4S","SMILES":"CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)","InChIKey":"QXWZQTURMXZVHJ-UHFFFAOYSA-N","Average Mass":496.63,"Monoisotopic Mass":496.21443}
{"CAS":"112-49-2","Substance Name":"Triethylene glycol dimethyl ether","IUPAC Name":"2,5,8,11-Tetraoxadodecane","Molecular Formula":"C8H18O4","SMILES":"COCCOCCOCCOC","InChI":"InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3","InChIKey":"YFNKIDBQEZZDLK-UHFFFAOYSA-N","Average Mass":178.228,"Monoisotopic Mass":178.12051}
{"CAS":"629-78-7","Substance Name":"Heptadecane","IUPAC Name":"Heptadecane","Molecular Formula":"C17H36","SMILES":"CCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3","InChIKey":"NDJKXXJCMXVBJW-UHFFFAOYSA-N","Average Mass":240.475,"Monoisotopic Mass":240.2817}
{"CAS":"14293-73-3","Substance Name":"Dipotassium dithionite","IUPAC Name":"Dipotassium dithionite","Molecular Formula":"K2O4S2","SMILES":"[K+].[K+].[O-]S(=O)S([O-])=O","InChI":"InChI=1S/2K.H2O4S2/c;;1-5(2)6(3)4/h;;(H,1,2)(H,3,4)/q2*+1;/p-2","InChIKey":"HEZHYQDYRPUXNJ-UHFFFAOYSA-L","Average Mass":206.31,"Monoisotopic Mass":205.85121}
{"CAS":"88124-27-0","Substance Name":"11-Ethoxy-5,11-dihydro-5-methyl-6H-dibenz(b,e)azepin-6-one","IUPAC Name":"11-Ethoxy-5-methyl-5,11-dihydro-6H-dibenzo[b,e]azepin-6-one","Molecular Formula":"C17H17NO2","SMILES":"CCOC1C2=CC=CC=C2N(C)C(=O)C2=CC=CC=C12","InChI":"InChI=1/C17H17NO2/c1-3-20-16-12-8-4-5-9-13(12)17(19)18(2)15-11-7-6-10-14(15)16/h4-11,16H,3H2,1-2H3","InChIKey":"BLGFGFHRMMDRPC-UHFFFAOYSA-N","Average Mass":267.328,"Monoisotopic Mass":267.12593}
{"CAS":"396715-57-4","Substance Name":"Ethinyl estradiol mixture with norelgestromin","IUPAC Name":"(1R,3aS,3bR,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-7-(hydroxyimino)-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-ol--(1R,3aS,3bR,9bS,11aS)-1-ethynyl-11a-methyl-2,3,3a,3b\n,4,5,9b,10,11,11a-decahydro-1H-cyclopenta[a]phenanthrene-1,7-diol (1/1) (non-preferred name)","Molecular Formula":"C41H53NO4","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@@]2(O)C#C.CC[C@]12CC[C@H]3[C@@H](CCC4=CC(CC[C@H]34)=NO)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C21H29NO2.C20H24O2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h2,13,16-19,23-24H,3,5-12H2,1H3;1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17+,18+,19-,20-,21-;16-,17-,18+,19+,20+/m01/s1","InChIKey":"KBFRRZPPJPKFHQ-WOMZHKBXSA-N","Average Mass":623.878,"Monoisotopic Mass":623.39746}
{"CAS":"965-93-5","Substance Name":"Methyltrienolone","IUPAC Name":"17beta-Hydroxy-17alpha-methylestra-4,9,11-trien-3-one","Molecular Formula":"C19H24O2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1","InChIKey":"CCCIJQPRIXGQOE-XWSJACJDSA-N","Average Mass":284.399,"Monoisotopic Mass":284.17763}
{"CAS":"108-69-0","Substance Name":"3,5-Dimethylaniline","IUPAC Name":"3,5-Dimethylaniline","Molecular Formula":"C8H11N","SMILES":"CC1=CC(N)=CC(C)=C1","InChI":"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","InChIKey":"MKARNSWMMBGSHX-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"42438-89-1","Substance Name":"Pinostilbene","IUPAC Name":"3-[(E)-2-(4-Hydroxyphenyl)ethenyl]-5-methoxyphenol","Molecular Formula":"C15H14O3","SMILES":"COC1=CC(\\C=C\\C2=CC=C(O)C=C2)=CC(O)=C1","InChI":"InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+","InChIKey":"KUWZXOMQXYWKBS-NSCUHMNNSA-N","Average Mass":242.274,"Monoisotopic Mass":242.09429}
{"CAS":"1306-23-6","Substance Name":"Cadmium sulfide","IUPAC Name":"Cadmium sulfide","Molecular Formula":"CdS","SMILES":"[S--].[Cd++]","InChI":"InChI=1S/Cd.S/q+2;-2","InChIKey":"FRLJSGOEGLARCA-UHFFFAOYSA-N","Average Mass":144.47,"Monoisotopic Mass":145.87544}
{"CAS":"55488-87-4","Substance Name":"Ethanedioic acid, ammonium iron salt (1:x:x)"}
{"CAS":"504-64-3","Substance Name":"Carbon suboxide","IUPAC Name":"Propadiene-1,3-dione","Molecular Formula":"C3O2","SMILES":"O=C=C=C=O","InChI":"InChI=1S/C3O2/c4-2-1-3-5","InChIKey":"GNEVIACKFGQMHB-UHFFFAOYSA-N","Average Mass":68.031,"Monoisotopic Mass":67.98983}
{"CAS":"12053-27-9","Substance Name":"Dichromium nitride"}
{"CAS":"496868-77-0","Substance Name":"Adarotene","IUPAC Name":"(2E)-3-[3'-(Adamantan-1-yl)-4'-hydroxy[1,1'-biphenyl]-4-yl]prop-2-enoic acid","Molecular Formula":"C25H26O3","SMILES":"OC(=O)\\C=C\\C1=CC=C(C=C1)C1=CC(=C(O)C=C1)C12CC3CC(CC(C3)C1)C2","InChI":"InChI=1S/C25H26O3/c26-23-7-6-21(20-4-1-16(2-5-20)3-8-24(27)28)12-22(23)25-13-17-9-18(14-25)11-19(10-17)15-25/h1-8,12,17-19,26H,9-11,13-15H2,(H,27,28)/b8-3+","InChIKey":"QAWBIEIZDDIEMW-FPYGCLRLSA-N","Average Mass":374.48,"Monoisotopic Mass":374.1882}
{"CAS":"139-62-8","Substance Name":"Cyclomethycaine","IUPAC Name":"3-(2-Methylpiperidin-1-yl)propyl 4-(cyclohexyloxy)benzoate","Molecular Formula":"C22H33NO3","SMILES":"CC1CCCCN1CCCOC(=O)C1=CC=C(OC2CCCCC2)C=C1","InChI":"InChI=1S/C22H33NO3/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)19-11-13-21(14-12-19)26-20-9-3-2-4-10-20/h11-14,18,20H,2-10,15-17H2,1H3","InChIKey":"YLRNESBGEGGQBK-UHFFFAOYSA-N","Average Mass":359.51,"Monoisotopic Mass":359.24604}
{"CAS":"138356-10-2","Substance Name":"2-(3,4-Dichlorophenyl)-N-[2-(1-pyrrolidinyl)ethyl]ethanamine","Molecular Formula":"C14H20Cl2N2","SMILES":"ClC1=C(Cl)C=C(CCNCCN2CCCC2)C=C1","InChI":"InChI=1S/C14H20Cl2N2/c15-13-4-3-12(11-14(13)16)5-6-17-7-10-18-8-1-2-9-18/h3-4,11,17H,1-2,5-10H2","InChIKey":"KFLJZQLENAVFAL-UHFFFAOYSA-N","Average Mass":287.23,"Monoisotopic Mass":286.10035}
{"CAS":"177036-94-1","Substance Name":"Ambrisentan","IUPAC Name":"(2S)-2-[(4,6-Dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid","Molecular Formula":"C22H22N2O4","SMILES":"COC([C@H](OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1","InChIKey":"OUJTZYPIHDYQMC-LJQANCHMSA-N","Average Mass":378.428,"Monoisotopic Mass":378.15796}
{"CAS":"110-19-0","Substance Name":"Isobutyl acetate","IUPAC Name":"2-Methylpropyl acetate","Molecular Formula":"C6H12O2","SMILES":"CC(C)COC(C)=O","InChI":"InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3","InChIKey":"GJRQTCIYDGXPES-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"62595-44-2","Substance Name":"Bi-2-cyclopropen-1-yl","IUPAC Name":"1,1'-Bi(cycloprop-2-ene)","Molecular Formula":"C6H6","SMILES":"C1=CC1C1C=C1","InChI":"InChI=1S/C6H6/c1-2-5(1)6-3-4-6/h1-6H","InChIKey":"HVWGZGIZCKXHJV-UHFFFAOYSA-N","Average Mass":78.114,"Monoisotopic Mass":78.04695}
{"CAS":"91465-08-6","Substance Name":"lambda-Cyhalothrin","IUPAC Name":"(R)-Cyano(3-phenoxyphenyl)methyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C23H19ClF3NO3","SMILES":"CC1(C)[C@H](\\C=C(/Cl)C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1","InChI":"InChI=1/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/s2","InChIKey":"ZXQYGBMAQZUVMI-GCMPRSNUSA-N","Average Mass":449.85,"Monoisotopic Mass":449.10056}
{"CAS":"77-06-5","Substance Name":"Gibberellic acid","IUPAC Name":"(1S,2S,4aR,4bR,7R,9aS,10S,10aR)-2,7-Dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid","Molecular Formula":"C19H22O6","SMILES":"[H][C@@]12CC[C@@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O","InChI":"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18-,19-/m1/s1","InChIKey":"IXORZMNAPKEEDV-VYZICLRESA-N","Average Mass":346.379,"Monoisotopic Mass":346.14164}
{"CAS":"5471-51-2","Substance Name":"4-(4-Hydroxyphenyl)butan-2-one","IUPAC Name":"4-(4-Hydroxyphenyl)butan-2-one","Molecular Formula":"C10H12O2","SMILES":"CC(=O)CCC1=CC=C(O)C=C1","InChI":"InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3","InChIKey":"NJGBTKGETPDVIK-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"92206-37-6","Substance Name":"2,5-Dimethoxy-N,alpha,4-trimethylbenzeneethanamine","IUPAC Name":"1-(2,5-Dimethoxy-4-methylphenyl)-N-methylpropan-2-amine","Molecular Formula":"C13H21NO2","SMILES":"CNC(C)CC1=C(OC)C=C(C)C(OC)=C1","InChI":"InChI=1/C13H21NO2/c1-9-6-13(16-5)11(7-10(2)14-3)8-12(9)15-4/h6,8,10,14H,7H2,1-5H3","InChIKey":"IWYGVDBZCSCJGT-UHFFFAOYSA-N","Average Mass":223.316,"Monoisotopic Mass":223.15723}
{"CAS":"115550-35-1","Substance Name":"Marbofloxacin","IUPAC Name":"9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid","Molecular Formula":"C17H19FN4O4","SMILES":"CN1CCN(CC1)C1=C2OCN(C)N3C=C(C(O)=O)C(=O)C(C=C1F)=C23","InChI":"InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)","InChIKey":"BPFYOAJNDMUVBL-UHFFFAOYSA-N","Average Mass":362.361,"Monoisotopic Mass":362.13903}
{"CAS":"13523-86-9","Substance Name":"Pindolol","IUPAC Name":"1-[(1H-Indol-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C14H20N2O2","SMILES":"CC(C)NCC(O)COC1=C2C=CNC2=CC=C1","InChI":"InChI=1/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3","InChIKey":"JZQKKSLKJUAGIC-UHFFFAOYSA-N","Average Mass":248.326,"Monoisotopic Mass":248.15248}
{"CAS":"41964-07-2","Substance Name":"Tolimidone","IUPAC Name":"5-(3-Methylphenoxy)pyrimidin-2(1H)-one","Molecular Formula":"C11H10N2O2","SMILES":"CC1=CC(OC2=CNC(=O)N=C2)=CC=C1","InChI":"InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)","InChIKey":"HJQILFPVRNHTIG-UHFFFAOYSA-N","Average Mass":202.213,"Monoisotopic Mass":202.07423}
{"CAS":"13762-51-1","Substance Name":"Potassium tetrahydroborate","IUPAC Name":"Potassium tetrahydroborate","Molecular Formula":"BH4K","SMILES":"[BH4-].[K+]","InChI":"InChI=1S/BH4.K/h1H4;/q-1;+1","InChIKey":"ICRGAIPBTSPUEX-UHFFFAOYSA-N","Average Mass":53.94,"Monoisotopic Mass":54.00431}
{"CAS":"1836-42-6","Substance Name":"Ammonium, benzyltriethyl-, hydroxide (8CI)","IUPAC Name":"N-Benzyl-N,N-diethylethanaminium hydroxide","Molecular Formula":"C13H23NO","SMILES":"[OH-].CC[N+](CC)(CC)CC1=CC=CC=C1","InChI":"InChI=1S/C13H22N.H2O/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H2/q+1;/p-1","InChIKey":"FKPSBYZGRQJIMO-UHFFFAOYSA-M","Average Mass":209.333,"Monoisotopic Mass":209.17796}
{"CAS":"154-17-6","Substance Name":"Deoxyglucose","IUPAC Name":"2-Deoxy-D-arabino-hexose","Molecular Formula":"C6H12O5","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)CC=O","InChI":"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1","InChIKey":"VRYALKFFQXWPIH-PBXRRBTRSA-N","Average Mass":164.157,"Monoisotopic Mass":164.06847}
{"CAS":"180045-75-4","Substance Name":"Lugduname","IUPAC Name":"N-{N'-[(2H-1,3-Benzodioxol-4-yl)methyl]-N-(4-cyanophenyl)carbamimidoyl}glycine","Molecular Formula":"C18H16N4O4","SMILES":"OC(=O)CNC(NC1=CC=C(C=C1)C#N)=NCC1=C2OCOC2=CC=C1","InChI":"InChI=1S/C18H16N4O4/c19-8-12-4-6-14(7-5-12)22-18(21-10-16(23)24)20-9-13-2-1-3-15-17(13)26-11-25-15/h1-7H,9-11H2,(H,23,24)(H2,20,21,22)","InChIKey":"IHKGGKRBWGTNNG-UHFFFAOYSA-N","Average Mass":352.35,"Monoisotopic Mass":352.11716}
{"CAS":"90481-04-2","Substance Name":"Branched nonylphenols"}
{"CAS":"75-46-7","Substance Name":"Trifluoromethane","IUPAC Name":"Trifluoromethane","Molecular Formula":"CHF3","SMILES":"FC(F)F","InChI":"InChI=1S/CHF3/c2-1(3)4/h1H","InChIKey":"XPDWGBQVDMORPB-UHFFFAOYSA-N","Average Mass":70.014,"Monoisotopic Mass":70.00303}
{"CAS":"14050-66-9","Substance Name":"Phosphoribosylamine","IUPAC Name":"5-O-Phosphono-D-ribofuranosylamine","Molecular Formula":"C5H12NO7P","SMILES":"NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1","InChIKey":"SKCBPEVYGOQGJN-SOOFDHNKSA-N","Average Mass":229.125,"Monoisotopic Mass":229.03514}
{"CAS":"25769-03-3","Substance Name":"Pyrrolidine dithiocarbamic acid","IUPAC Name":"Pyrrolidine-1-carbodithioic acid","Molecular Formula":"C5H9NS2","SMILES":"SC(=S)N1CCCC1","InChI":"InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)","InChIKey":"VSWDORGPIHIGNW-UHFFFAOYSA-N","Average Mass":147.25,"Monoisotopic Mass":147.01764}
{"CAS":"1305-99-3","Substance Name":"Tricalcium diphosphide","Molecular Formula":"Ca3P2","SMILES":"[P-3].[P-3].[Ca++].[Ca++].[Ca++]","InChI":"InChI=1S/3Ca.2P/q3*+2;2*-3","InChIKey":"HMJZRBDFJAQGEY-UHFFFAOYSA-N","Average Mass":182.182,"Monoisotopic Mass":181.8353}
{"CAS":"8020-83-5","Substance Name":"Hydrocarbon oils"}
{"CAS":"546-43-0","Substance Name":"ALANTOLACTONE","IUPAC Name":"(3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one","Molecular Formula":"C15H20O2","SMILES":"C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12","InChI":"InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1","InChIKey":"PXOYOCNNSUAQNS-AGNJHWRGSA-N","Average Mass":232.323,"Monoisotopic Mass":232.14633}
{"CAS":"68529-45-3","Substance Name":"Amiloride mixture with hydrochlorothiazide","IUPAC Name":"3,5-Diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide--6-chloro-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide (1/1)","Molecular Formula":"C13H16Cl2N10O5S2","SMILES":"NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1.NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1","InChI":"InChI=1S/C7H8ClN3O4S2.C6H8ClN7O/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h1-2,10-11H,3H2,(H2,9,12,13);(H4,8,9,13)(H4,10,11,14,15)","InChIKey":"GRASNTSYMCINOF-UHFFFAOYSA-N","Average Mass":527.36,"Monoisotopic Mass":526.01236}
{"CAS":"50-85-1","Substance Name":"m-Cresotic acid","IUPAC Name":"2-Hydroxy-4-methylbenzoic acid","Molecular Formula":"C8H8O3","SMILES":"CC1=CC(O)=C(C=C1)C(O)=O","InChI":"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","InChIKey":"NJESAXZANHETJV-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"25122-41-2","Substance Name":"Clobetasol","IUPAC Name":"21-Chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H28ClFO4","SMILES":"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl","InChI":"InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1","InChIKey":"FCSHDIVRCWTZOX-DVTGEIKXSA-N","Average Mass":410.91,"Monoisotopic Mass":410.16602}
{"CAS":"12039-35-9","Substance Name":"Antimony, compd. with zinc (1:1)","IUPAC Name":"Antimony--zinc (1/1)","Molecular Formula":"SbZn","SMILES":"[Zn].[Sb]","InChI":"InChI=1S/Sb.Zn","InChIKey":"CZJCMXPZSYNVLP-UHFFFAOYSA-N","Average Mass":187.14,"Monoisotopic Mass":184.83295}
{"CAS":"25152-84-5","Substance Name":"(E,E)-2,4-Decadienal","IUPAC Name":"(2E,4E)-Deca-2,4-dienal","Molecular Formula":"C10H16O","SMILES":"CCCCC\\C=C\\C=C\\C=O","InChI":"InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+","InChIKey":"JZQKTMZYLHNFPL-BLHCBFLLSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"7440-25-7","Substance Name":"Tantalum","IUPAC Name":"Tantalum","Molecular Formula":"Ta","SMILES":"[Ta]","InChI":"InChI=1S/Ta","InChIKey":"GUVRBAGPIYLISA-UHFFFAOYSA-N","Average Mass":180.94788,"Monoisotopic Mass":180.948}
{"CAS":"1208912-84-8","Substance Name":"Veltassa"}
{"CAS":"1315-06-6","Substance Name":"Stannous selenide","Molecular Formula":"SeSn","SMILES":"[Se--].[Sn++]","InChI":"InChI=1S/Se.Sn/q-2;+2","InChIKey":"LYZMBUYUNBCSMW-UHFFFAOYSA-N","Average Mass":197.681,"Monoisotopic Mass":199.81872}
{"CAS":"2088842-68-4","Substance Name":"Para-methoxybutyryl fentanyl","Molecular Formula":"C24H32N2O2","SMILES":"CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3","InChIKey":"FNVSEQCPMXWQKG-UHFFFAOYSA-N","Average Mass":380.532,"Monoisotopic Mass":380.24638}
{"CAS":"NOCAS_1045335","Substance Name":"Epimerox","Molecular Formula":"C23H16Cl2N2O4S","SMILES":"OC(=O)C(CC1=CC=CC=C1)N1C(=S)N\\C(=C\\C2=CC=C(O2)C2=CC=C(Cl)C(Cl)=C2)C1=O","InChI":"InChI=1/C23H16Cl2N2O4S/c24-16-8-6-14(11-17(16)25)20-9-7-15(31-20)12-18-21(28)27(23(32)26-18)19(22(29)30)10-13-4-2-1-3-5-13/h1-9,11-12,19H,10H2,(H,26,32)(H,29,30)/b18-12+","InChIKey":"CZUADNIMRCRNSB-LDADJPATNA-N","Average Mass":487.35,"Monoisotopic Mass":486.02078}
{"CAS":"142-18-7","Substance Name":"1-Monolaurin","IUPAC Name":"2,3-Dihydroxypropyl dodecanoate","Molecular Formula":"C15H30O4","SMILES":"CCCCCCCCCCCC(=O)OCC(O)CO","InChI":"InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3","InChIKey":"ARIWANIATODDMH-UHFFFAOYSA-N","Average Mass":274.401,"Monoisotopic Mass":274.21441}
{"CAS":"60676-90-6","Substance Name":"Tetrakis[2-(hydroxy-kappaO)propanoato-kappaO]zirconium","IUPAC Name":"Tetrakis[2-(hydroxy-kappaO)propanoato-kappaO]zirconium","Molecular Formula":"C12H20O12Zr","SMILES":"[Zr+4].CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O","InChI":"InChI=1/4C3H6O3.Zr/c4*1-2(4)3(5)6;/h4*2,4H,1H3,(H,5,6);/q;;;;+4/p-4","InChIKey":"LYPJRFIBDHNQLY-UHFFFAOYNA-J","Average Mass":447.504,"Monoisotopic Mass":446.00018}
{"CAS":"10024-97-2","Substance Name":"Nitrous oxide","IUPAC Name":"Oxo-1lambda~5~-diazyne","Molecular Formula":"N2O","SMILES":"[O-][N+]#N","InChI":"InChI=1S/N2O/c1-2-3","InChIKey":"GQPLMRYTRLFLPF-UHFFFAOYSA-N","Average Mass":44.013,"Monoisotopic Mass":44.00106}
{"CAS":"1320-67-8","Substance Name":"Propylene glycol monomethyl ether"}
{"CAS":"12138-21-5","Substance Name":"Uranium selenide (USe2)","IUPAC Name":"Bis(selenido)uranium","Molecular Formula":"Se2U","SMILES":"[Se]=[U]=[Se]","InChI":"InChI=1S/2Se.U","InChIKey":"WIQPIQPRLFROPS-UHFFFAOYSA-N","Average Mass":395.971,"Monoisotopic Mass":397.88383}
{"CAS":"25655-41-8","Substance Name":"Betadine"}
{"CAS":"133-06-2","Substance Name":"Captan","IUPAC Name":"(3aR,7aS)-2-[(Trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C9H8Cl3NO2S","SMILES":"[H][C@@]12CC=CC[C@]1([H])C(=O)N(SC(Cl)(Cl)Cl)C2=O","InChI":"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+","InChIKey":"LDVVMCZRFWMZSG-OLQVQODUSA-N","Average Mass":300.58,"Monoisotopic Mass":298.93413}
{"CAS":"718638-68-7","Substance Name":"Exeporfinium chloride","IUPAC Name":"3,3'-{Porphyrin-5,15-diylbis[(4,1-phenylene)oxy]}bis(N,N,N-trimethylpropan-1-aminium) dichloride","Molecular Formula":"C44H50Cl2N6O2","SMILES":"[Cl-].[Cl-].C[N+](C)(C)CCCOC1=CC=C(C=C1)C1=C2\\C=CC(\\C=C3/N\\C(\\C=C3)=C(/C3=N/C(/C=C3)=C\\C3=CC=C\\1N3)C1=CC=C(OCCC[N+](C)(C)C)C=C1)=N2","InChI":"InChI=1S/C44H50N6O2.2ClH/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6;;/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3;2*1H/q+2;;/p-2/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42-;;","InChIKey":"KJLHJQGDBJNMPU-XRFOENPRSA-L","Average Mass":765.82,"Monoisotopic Mass":764.33723}
{"CAS":"455264-31-0","Substance Name":"Zaurategrast","IUPAC Name":"N-(2-Bromo-3-oxospiro[3.5]non-1-en-1-yl)-4-[(2,7-naphthyridin-1-yl)amino]-L-phenylalanine","Molecular Formula":"C26H25BrN4O3","SMILES":"OC(=O)[C@H](CC1=CC=C(NC2=NC=CC3=C2C=NC=C3)C=C1)NC1=C(Br)C(=O)C11CCCCC1","InChI":"InChI=1S/C26H25BrN4O3/c27-21-22(26(23(21)32)10-2-1-3-11-26)31-20(25(33)34)14-16-4-6-18(7-5-16)30-24-19-15-28-12-8-17(19)9-13-29-24/h4-9,12-13,15,20,31H,1-3,10-11,14H2,(H,29,30)(H,33,34)/t20-/m0/s1","InChIKey":"KYHVWHYLKOHLKA-FQEVSTJZSA-N","Average Mass":521.415,"Monoisotopic Mass":520.111}
{"CAS":"550997-55-2","Substance Name":"3-(3-Fluoro-4-hydroxyphenyl)-7-hydroxy-1-naphthalenecarbonitrile","IUPAC Name":"3-(3-Fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile","Molecular Formula":"C17H10FNO2","SMILES":"OC1=CC2=C(C=C(C=C2C=C1)C1=CC(F)=C(O)C=C1)C#N","InChI":"InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H","InChIKey":"NSSOSHDCWCMNDM-UHFFFAOYSA-N","Average Mass":279.27,"Monoisotopic Mass":279.06956}
{"CAS":"4948-15-6","Substance Name":"C.I. Pigment Red 149","IUPAC Name":"2,9-Bis(3,5-dimethylphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone","Molecular Formula":"C40H26N2O4","SMILES":"CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O","InChI":"InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3","InChIKey":"FDXVHZCFTCIKDD-UHFFFAOYSA-N","Average Mass":598.658,"Monoisotopic Mass":598.18926}
{"CAS":"192575-19-2","Substance Name":"Tetrasodium 4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonate","IUPAC Name":"Tetrasodium 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazenyl]benzene-1,3-disulfonate","Molecular Formula":"C14H10N3Na4O12PS2","SMILES":"[Na+].[Na+].[Na+].[Na+].CC1=C(O)C(C=O)=C(COP([O-])([O-])=O)C(\\N=N\\C2=C(C=C(C=C2)S([O-])(=O)=O)S([O-])(=O)=O)=N1","InChI":"InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4/b17-16+;;;;","InChIKey":"KURWUCJJNVPCHT-PGXCWKBOSA-J","Average Mass":599.3,"Monoisotopic Mass":598.90343}
{"CAS":"9032-92-2","Substance Name":"Glycosidase"}
{"CAS":"30708-80-6","Substance Name":"Chlorine trifluoride oxide","Molecular Formula":"ClF3O","SMILES":"F[Cl](F)(F)=O","InChI":"InChI=1S/ClF3O/c2-1(3,4)5","InChIKey":"QPKQQPNQDSQNHS-UHFFFAOYSA-N","Average Mass":108.44,"Monoisotopic Mass":107.95898}
{"CAS":"300-39-0","Substance Name":"3,5-Diiodo-L-tyrosine","IUPAC Name":"3,5-Diiodo-L-tyrosine","Molecular Formula":"C9H9I2NO3","SMILES":"N[C@@H](CC1=CC(I)=C(O)C(I)=C1)C(O)=O","InChI":"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","InChIKey":"NYPYHUZRZVSYKL-ZETCQYMHSA-N","Average Mass":432.984,"Monoisotopic Mass":432.86718}
{"CAS":"55167-29-8","Substance Name":"Apiferol","IUPAC Name":"(2S)-2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol","Molecular Formula":"C15H14O5","SMILES":"OC1C[C@H](OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1","InChI":"InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1","InChIKey":"RPKUCYSGAXIESU-ABLWVSNPSA-N","Average Mass":274.272,"Monoisotopic Mass":274.08412}
{"CAS":"63035-22-3","Substance Name":"OB (biphenyl)"}
{"CAS":"105-60-2","Substance Name":"Caprolactam","IUPAC Name":"Azepan-2-one","Molecular Formula":"C6H11NO","SMILES":"O=C1CCCCCN1","InChI":"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)","InChIKey":"JBKVHLHDHHXQEQ-UHFFFAOYSA-N","Average Mass":113.16,"Monoisotopic Mass":113.08406}
{"CAS":"459-99-4","Substance Name":"2-Fluoroethyl 2-fluoroacetate","IUPAC Name":"2-Fluoroethyl fluoroacetate","Molecular Formula":"C4H6F2O2","SMILES":"FCCOC(=O)CF","InChI":"InChI=1S/C4H6F2O2/c5-1-2-8-4(7)3-6/h1-3H2","InChIKey":"ZIJVALRYXQXDOL-UHFFFAOYSA-N","Average Mass":124.087,"Monoisotopic Mass":124.03359}
{"CAS":"64795-35-3","Substance Name":"Mesulergine","IUPAC Name":"N'-(1,6-Dimethylergolin-8alpha-yl)-N,N-dimethylsulfuric diamide","Molecular Formula":"C18H26N4O2S","SMILES":"CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](CC3=CN(C)C4=CC=CC2=C34)N(C)C1","InChI":"InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1","InChIKey":"JLVHTNZNKOSCNB-YSVLISHTSA-N","Average Mass":362.49,"Monoisotopic Mass":362.17765}
{"CAS":"56-72-4","Substance Name":"Coumaphos","IUPAC Name":"O-(3-Chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate","Molecular Formula":"C14H16ClO5PS","SMILES":"CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2","InChI":"InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3","InChIKey":"BXNANOICGRISHX-UHFFFAOYSA-N","Average Mass":362.76,"Monoisotopic Mass":362.01446}
{"CAS":"97-23-4","Substance Name":"Dichlorophen","IUPAC Name":"2,2'-Methylenebis(4-chlorophenol)","Molecular Formula":"C13H10Cl2O2","SMILES":"OC1=CC=C(Cl)C=C1CC1=CC(Cl)=CC=C1O","InChI":"InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2","InChIKey":"MDNWOSOZYLHTCG-UHFFFAOYSA-N","Average Mass":269.12,"Monoisotopic Mass":268.00579}
{"CAS":"53123-88-9","Substance Name":"Sirolimus","IUPAC Name":"(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-Dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,2\n2,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone","Molecular Formula":"C51H79NO13","SMILES":"[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC","InChI":"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1","InChIKey":"QFJCIRLUMZQUOT-HPLJOQBZSA-N","Average Mass":914.187,"Monoisotopic Mass":913.55514}
{"CAS":"1318-45-2","Substance Name":"Dickite"}
{"CAS":"64452-96-6","Substance Name":"3-Pyridinecarboxylic acid, chromium(3+) salt (3:1)","IUPAC Name":"Chromium(3+) tripyridine-3-carboxylate","Molecular Formula":"C18H12CrN3O6","SMILES":"[Cr+3].[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1","InChI":"InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3","InChIKey":"MSPQQAUTCRWLGR-UHFFFAOYSA-K","Average Mass":418.305,"Monoisotopic Mass":418.01312}
{"CAS":"53250-40-1","Substance Name":"Arsonium","IUPAC Name":"Arsanium","Molecular Formula":"AsH4","SMILES":"[AsH4+]","InChI":"InChI=1S/AsH4/h1H4/q+1","InChIKey":"VUEDNLCYHKSELL-UHFFFAOYSA-N","Average Mass":78.953,"Monoisotopic Mass":78.95235}
{"CAS":"110078-46-1","Substance Name":"Plerixafor","IUPAC Name":"1,1'-[1,4-Phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)","Molecular Formula":"C28H54N8","SMILES":"C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1","InChI":"InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2","InChIKey":"YIQPUIGJQJDJOS-UHFFFAOYSA-N","Average Mass":502.796,"Monoisotopic Mass":502.44714}
{"CAS":"NOCAS_1032869","Substance Name":"Pregna-4,20-dien-3,6-dione","Molecular Formula":"C21H28O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C=C","InChI":"InChI=1S/C21H28O2/c1-4-13-5-6-16-15-12-19(23)18-11-14(22)7-9-21(18,3)17(15)8-10-20(13,16)2/h4,11,13,15-17H,1,5-10,12H2,2-3H3/t13-,15-,16-,17-,20+,21+/m0/s1","InChIKey":"CNHWGARUXXETPK-SMWYYAGTSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"55779-18-5","Substance Name":"Arprinocid","IUPAC Name":"9-[(2-Chloro-6-fluorophenyl)methyl]-9H-purin-6-amine","Molecular Formula":"C12H9ClFN5","SMILES":"NC1=NC=NC2=C1N=CN2CC1=C(Cl)C=CC=C1F","InChI":"InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)","InChIKey":"NAPNOSFRRMHNBJ-UHFFFAOYSA-N","Average Mass":277.69,"Monoisotopic Mass":277.05305}
{"CAS":"3019-51-0","Substance Name":"Isoboldine","Molecular Formula":"C19H21NO4","SMILES":"[H][C@@]12CC3=CC(O)=C(OC)C=C3C3=C(O)C(OC)=CC(CCN1C)=C23","InChI":"InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1","InChIKey":"LINHZVMHXABQLB-ZDUSSCGKSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"13590-82-4","Substance Name":"Cerium(4+) disulphate","IUPAC Name":"Cerium(4+) disulfate","Molecular Formula":"CeO8S2","SMILES":"[Ce+4].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Ce.2H2O4S/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/q+4;;/p-4","InChIKey":"VZDYWEUILIUIDF-UHFFFAOYSA-J","Average Mass":332.23,"Monoisotopic Mass":331.8089}
{"CAS":"7689-03-4","Substance Name":"Camptothecin","IUPAC Name":"(4S)-4-Ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione","Molecular Formula":"C20H16N2O4","SMILES":"CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4)N=C13)C2=O","InChI":"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1","InChIKey":"VSJKWCGYPAHWDS-FQEVSTJZSA-N","Average Mass":348.358,"Monoisotopic Mass":348.11101}
{"CAS":"87-69-4","Substance Name":"L-Tartaric acid","IUPAC Name":"(2R,3R)-2,3-Dihydroxybutanedioic acid","Molecular Formula":"C4H6O6","SMILES":"O[C@H]([C@@H](O)C(O)=O)C(O)=O","InChI":"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1","InChIKey":"FEWJPZIEWOKRBE-JCYAYHJZSA-N","Average Mass":150.086,"Monoisotopic Mass":150.01644}
{"CAS":"37577-24-5","Substance Name":"Levofenfluramine","IUPAC Name":"(2R)-N-Ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine","Molecular Formula":"C12H16F3N","SMILES":"CCN[C@H](C)CC1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m1/s1","InChIKey":"DBGIVFWFUFKIQN-SECBINFHSA-N","Average Mass":231.262,"Monoisotopic Mass":231.12348}
{"CAS":"12005-69-5","Substance Name":"Boron arsenide","Molecular Formula":"AsB","SMILES":"B#[As]","InChI":"InChI=1S/AsB/c1-2","InChIKey":"DBKNIEBLJMAJHX-UHFFFAOYSA-N","Average Mass":85.73,"Monoisotopic Mass":85.9309}
{"CAS":"709-98-8","Substance Name":"N-(3,4-Dichlorophenyl)propanamide","IUPAC Name":"N-(3,4-Dichlorophenyl)propanamide","Molecular Formula":"C9H9Cl2NO","SMILES":"CCC(=O)NC1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)","InChIKey":"LFULEKSKNZEWOE-UHFFFAOYSA-N","Average Mass":218.08,"Monoisotopic Mass":217.00612}
{"CAS":"50327-22-5","Substance Name":"Nylon 46","Molecular Formula":"(C10H18N2O2)n","SMILES":"*-NCCCCNC(=O)CCCCC(-*)=O |$star_e;;;;;;;;;;;;;;star_e;$,lp:1:1,6:1,8:2,15:2,Sg:n:8,14,15,13,12,11,10,9,7,6,5,4,3,2,1,0::ht|"}
{"CAS":"3856-25-5","Substance Name":"8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene","IUPAC Name":"(1S,6S,7S,8S)-1,3-Dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0~2,7~]dec-3-ene","Molecular Formula":"C15H24","SMILES":"[H][C@@]12C3C(C)=CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C","InChI":"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1","InChIKey":"VLXDPFLIRFYIME-XIQJJJERSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"147127-20-6","Substance Name":"Tenofovir","IUPAC Name":"({[(2R)-1-(6-Amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid","Molecular Formula":"C9H14N5O4P","SMILES":"C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O","InChI":"InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1","InChIKey":"SGOIRFVFHAKUTI-ZCFIWIBFSA-N","Average Mass":287.216,"Monoisotopic Mass":287.07834}
{"CAS":"54123-15-8","Substance Name":"Fluclotizolam","Molecular Formula":"C15H10ClFN4S","SMILES":"CC1=NN=C2CN=C(C3=C(SC(Cl)=C3)N12)C1=CC=CC=C1F","InChI":"InChI=1S/C15H10ClFN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3","InChIKey":"ZDYRCUZZLRLMHG-UHFFFAOYSA-N","Average Mass":332.78,"Monoisotopic Mass":332.02987}
{"CAS":"1971007-94-9","Substance Name":"N-[[1-(Cyclohexylmethyl)-1H-indol-3-yl]carbonyl]-L-valine methyl ester","IUPAC Name":"Methyl N-[1-(cyclohexylmethyl)-1H-indole-3-carbonyl]-L-valinate","Molecular Formula":"C22H30N2O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=CN(CC2CCCCC2)C2=CC=CC=C12)C(C)C","InChI":"InChI=1S/C22H30N2O3/c1-15(2)20(22(26)27-3)23-21(25)18-14-24(13-16-9-5-4-6-10-16)19-12-8-7-11-17(18)19/h7-8,11-12,14-16,20H,4-6,9-10,13H2,1-3H3,(H,23,25)/t20-/m0/s1","InChIKey":"ROWZIXRLVUOMCJ-FQEVSTJZSA-N","Average Mass":370.493,"Monoisotopic Mass":370.22564}
{"CAS":"7211-39-4","Substance Name":"Dimethylphosphine oxide","IUPAC Name":"Dimethyl-lambda~5~-phosphanone","Molecular Formula":"C2H7OP","SMILES":"[H]P(C)(C)=O","InChI":"InChI=1S/C2H7OP/c1-4(2)3/h4H,1-2H3","InChIKey":"HGDIHUZVQPKSMO-UHFFFAOYSA-N","Average Mass":78.051,"Monoisotopic Mass":78.02345}
{"CAS":"194085-75-1","Substance Name":"Carisbamate","IUPAC Name":"(2S)-2-(2-Chlorophenyl)-2-hydroxyethyl carbamate","Molecular Formula":"C9H10ClNO3","SMILES":"NC(=O)OC[C@@H](O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/t8-/m1/s1","InChIKey":"OLBWFRRUHYQABZ-MRVPVSSYSA-N","Average Mass":215.63,"Monoisotopic Mass":215.03492}
{"CAS":"88441-14-9","Substance Name":"1-(4-Chloro-2,5-dimethoxyphenyl)-2-aminoethane","IUPAC Name":"2-(4-Chloro-2,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C10H14ClNO2","SMILES":"COC1=CC(Cl)=C(OC)C=C1CCN","InChI":"InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3","InChIKey":"CGKQFIWIPSIVAS-UHFFFAOYSA-N","Average Mass":215.68,"Monoisotopic Mass":215.07131}
{"CAS":"7727-21-1","Substance Name":"Potassium persulfate","IUPAC Name":"Dipotassium [(sulfonatoperoxy)sulfonyl]oxidanide","Molecular Formula":"K2O8S2","SMILES":"[K+].[K+].[O-]S(=O)(=O)OOS([O-])(=O)=O","InChI":"InChI=1S/2K.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2","InChIKey":"USHAGKDGDHPEEY-UHFFFAOYSA-L","Average Mass":270.31,"Monoisotopic Mass":269.83087}
{"CAS":"123-03-5","Substance Name":"Cetylpyridinium chloride","IUPAC Name":"1-Hexadecylpyridin-1-ium chloride","Molecular Formula":"C21H38ClN","SMILES":"[Cl-].CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1","InChI":"InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1","InChIKey":"YMKDRGPMQRFJGP-UHFFFAOYSA-M","Average Mass":339.99,"Monoisotopic Mass":339.26928}
{"CAS":"56741-95-8","Substance Name":"Bropirimine","IUPAC Name":"2-Amino-5-bromo-6-phenylpyrimidin-4(1H)-one","Molecular Formula":"C10H8BrN3O","SMILES":"NC1=NC(=O)C(Br)=C(N1)C1=CC=CC=C1","InChI":"InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)","InChIKey":"CIUUIPMOFZIWIZ-UHFFFAOYSA-N","Average Mass":266.098,"Monoisotopic Mass":264.98507}
{"CAS":"NOCAS_1027486","Substance Name":"O-1238","Molecular Formula":"C22H29N3O2","SMILES":"[H][C@@]12CC=C(C)CC1C1=C(O)C=C(C\\C=C/CCCN=[N+]=[N-])C=C1OC2(C)C","InChI":"InChI=1S/C22H29N3O2/c1-15-9-10-18-17(12-15)21-19(26)13-16(14-20(21)27-22(18,2)3)8-6-4-5-7-11-24-25-23/h4,6,9,13-14,17-18,26H,5,7-8,10-12H2,1-3H3/b6-4-/t17?,18-/m1/s1","InChIKey":"WCIOISWISHFTFW-UWFURQARSA-N","Average Mass":367.493,"Monoisotopic Mass":367.22598}
{"CAS":"29176-29-2","Substance Name":"Lofendazam","IUPAC Name":"8-Chloro-1-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one","Molecular Formula":"C15H13ClN2O","SMILES":"ClC1=CC2=C(NCCC(=O)N2C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2","InChIKey":"IUJQOUHDFKALCY-UHFFFAOYSA-N","Average Mass":272.73,"Monoisotopic Mass":272.07164}
{"CAS":"16940-92-4","Substance Name":"Diammonium hexachloroiridate","IUPAC Name":"Diammonium hexachloridoiridate(2-)","Molecular Formula":"Cl6H8IrN2","SMILES":"[NH4+].[NH4+].Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/6ClH.Ir.2H3N/h6*1H;;2*1H3/q;;;;;;+4;;/p-4","InChIKey":"LWNOUTCTZQNGEN-UHFFFAOYSA-J","Average Mass":441,"Monoisotopic Mass":438.84479}
{"CAS":"66701-25-5","Substance Name":"Proteinase inhibitor E 64","IUPAC Name":"(2R,3R)-3-[({(2S)-1-[(4-Carbamimidamidobutyl)imino]-1-hydroxy-4-methylpentan-2-yl}imino)(hydroxy)methyl]oxirane-2-carboxylic acid","Molecular Formula":"C15H27N5O5","SMILES":"[H][C@@](CC(C)C)(N=C(O)[C@]1([H])O[C@@]1([H])C(O)=O)C(O)=NCCCCNC(N)=N","InChI":"InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10+,11+/m0/s1","InChIKey":"LTLYEAJONXGNFG-HBNTYKKESA-N","Average Mass":357.411,"Monoisotopic Mass":357.20122}
{"CAS":"68002-20-0","Substance Name":"1,3,5-Triazine-2,4,6-triamine, polymer with formaldehyde, methylated"}
{"CAS":"89687-39-8","Substance Name":"6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin","Molecular Formula":"C9H11N5O3","SMILES":"CC(=O)C(=O)C1CNC2=C(N1)C(=O)N=C(N)N2","InChI":"InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)","InChIKey":"WBJZXBUVECZHCE-UHFFFAOYNA-N","Average Mass":237.219,"Monoisotopic Mass":237.08619}
{"CAS":"135410-20-7","Substance Name":"Acetamiprid","IUPAC Name":"(1E)-N-[(6-Chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide","Molecular Formula":"C10H11ClN4","SMILES":"CN(CC1=CN=C(Cl)C=C1)C(\\C)=N\\C#N","InChI":"InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+","InChIKey":"WCXDHFDTOYPNIE-RIYZIHGNSA-N","Average Mass":222.68,"Monoisotopic Mass":222.06722}
{"CAS":"312-48-1","Substance Name":"Edrophonium","IUPAC Name":"N-Ethyl-3-hydroxy-N,N-dimethylanilinium","Molecular Formula":"C10H16NO","SMILES":"CC[N+](C)(C)C1=CC(O)=CC=C1","InChI":"InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1","InChIKey":"VWLHWLSRQJQWRG-UHFFFAOYSA-O","Average Mass":166.243,"Monoisotopic Mass":166.12264}
{"CAS":"77872-41-4","Substance Name":"4-HO-MET","IUPAC Name":"3-{2-[Ethyl(methyl)amino]ethyl}-1H-indol-4-ol","Molecular Formula":"C13H18N2O","SMILES":"CCN(C)CCC1=CNC2=C1C(O)=CC=C2","InChI":"InChI=1S/C13H18N2O/c1-3-15(2)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14,16H,3,7-8H2,1-2H3","InChIKey":"ORWQBKPSGDRPPA-UHFFFAOYSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"NOCAS_860511","Substance Name":"11-Methoxy-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol","IUPAC Name":"11-Methoxy-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol","Molecular Formula":"C21H26O3","SMILES":"COC1CC2(C)C(CCC2(O)C#C)C2CCC3=C(C=CC(O)=C3)C12","InChI":"InChI=1/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3","InChIKey":"MTMZZIPTQITGCY-UHFFFAOYSA-N","Average Mass":326.436,"Monoisotopic Mass":326.1882}
{"CAS":"145464-28-4","Substance Name":"Capromab pendetide"}
{"CAS":"NOCAS_1028423","Substance Name":"4-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)naphthalene-1-carbonitrile","Molecular Formula":"C18H18N2O","SMILES":"OC1CC2CCC(C1)N2C1=CC=C(C#N)C2=CC=CC=C12","InChI":"InChI=1/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2","InChIKey":"ATKWLNSCJYLXPF-UHFFFAOYNA-N","Average Mass":278.355,"Monoisotopic Mass":278.14191}
{"CAS":"83905-01-5","Substance Name":"Azithromycin","IUPAC Name":"(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-Ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl\n 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside","Molecular Formula":"C38H72N2O12","SMILES":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O","InChI":"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1","InChIKey":"MQTOSJVFKKJCRP-BICOPXKESA-N","Average Mass":748.996,"Monoisotopic Mass":748.50853}
{"CAS":"1333-74-0","Substance Name":"Hydrogen","Molecular Formula":"H2","SMILES":"[H][H]","InChI":"InChI=1S/H2/h1H","InChIKey":"UFHFLCQGNIYNRP-UHFFFAOYSA-N","Average Mass":2.016,"Monoisotopic Mass":2.01565}
{"CAS":"1626-71-7","Substance Name":"3-Fluoroamphetamine","IUPAC Name":"1-(3-Fluorophenyl)propan-2-amine","Molecular Formula":"C9H12FN","SMILES":"CC(N)CC1=CC(F)=CC=C1","InChI":"InChI=1/C9H12FN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3","InChIKey":"PIOCLGPCMNPZFT-UHFFFAOYSA-N","Average Mass":153.2,"Monoisotopic Mass":153.09538}
{"CAS":"17500-49-1","Substance Name":"Tetraamminecopper dihydroxide","Molecular Formula":"CuH14N4O2","SMILES":"N.N.N.N.[OH-].[OH-].[Cu++]","InChI":"InChI=1S/Cu.4H3N.2H2O/h;4*1H3;2*1H2/q+2;;;;;;/p-2","InChIKey":"LGECYHKACRVEKY-UHFFFAOYSA-L","Average Mass":165.684,"Monoisotopic Mass":165.04127}
{"CAS":"763035-03-6","Substance Name":"4-Hydroxy-N-methyl-n-propyltryptamine","IUPAC Name":"3-{2-[Methyl(propyl)amino]ethyl}-1H-indol-4-ol","Molecular Formula":"C14H20N2O","SMILES":"CCCN(C)CCC1=CNC2=CC=CC(O)=C12","InChI":"InChI=1S/C14H20N2O/c1-3-8-16(2)9-7-11-10-15-12-5-4-6-13(17)14(11)12/h4-6,10,15,17H,3,7-9H2,1-2H3","InChIKey":"XFQDDPQGBLSNCN-UHFFFAOYSA-N","Average Mass":232.327,"Monoisotopic Mass":232.15756}
{"CAS":"58066-85-6","Substance Name":"Miltefosine","IUPAC Name":"Hexadecyl 2-(trimethylazaniumyl)ethyl phosphate","Molecular Formula":"C21H46NO4P","SMILES":"CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C","InChI":"InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3","InChIKey":"PQLXHQMOHUQAKB-UHFFFAOYSA-N","Average Mass":407.576,"Monoisotopic Mass":407.31645}
{"CAS":"40252-74-2","Substance Name":"DMeOB","IUPAC Name":"(1E,2E)-Bis[(3-methoxyphenyl)methylidene]hydrazine","Molecular Formula":"C16H16N2O2","SMILES":"COC1=CC=CC(\\C=N\\N=C\\C2=CC(OC)=CC=C2)=C1","InChI":"InChI=1S/C16H16N2O2/c1-19-15-7-3-5-13(9-15)11-17-18-12-14-6-4-8-16(10-14)20-2/h3-12H,1-2H3/b17-11+,18-12+","InChIKey":"FBNPHFBYHYNMHC-JYFOCSDGSA-N","Average Mass":268.316,"Monoisotopic Mass":268.12118}
{"CAS":"36292-69-0","Substance Name":"Ketazocine","IUPAC Name":"(2S,6R,11R)-3-(Cyclopropylmethyl)-8-hydroxy-6,11-dimethyl-3,4,5,6-tetrahydro-2,6-methano-3-benzazocin-1(2H)-one","Molecular Formula":"C18H23NO2","SMILES":"[H]C1(C)[C@]2([H])N(CC3CC3)CC[C@@]1(C)C1=CC(O)=CC=C1C2=O","InChI":"InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11?,16-,18+/m0/s1","InChIKey":"HQBZLVPZOGIAIQ-ULHBIWDBSA-N","Average Mass":285.387,"Monoisotopic Mass":285.17288}
{"CAS":"17862-85-0","Substance Name":"1-(3-Methoxyphenyl)propan-2-amine","IUPAC Name":"1-(3-Methoxyphenyl)propan-2-amine","Molecular Formula":"C10H15NO","SMILES":"COC1=CC=CC(CC(C)N)=C1","InChI":"InChI=1/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3","InChIKey":"VEJWNIYARKAHFI-UHFFFAOYSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"1228088-30-9","Substance Name":"8-Chloro-5,6-dihydro-5-methyl-1-[trans-4-(2-pyridinyloxy)cyclohexyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","Molecular Formula":"C22H24ClN5O","SMILES":"CN1CC2=NN=C([C@H]3CC[C@@H](CC3)OC3=NC=CC=C3)N2C2=C(C1)C=C(Cl)C=C2","InChI":"InChI=1/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18-","InChIKey":"GMPZPHGHNDMRKL-RZDIXWSQNA-N","Average Mass":409.92,"Monoisotopic Mass":409.16694}
{"CAS":"506-68-3","Substance Name":"Cyanogen bromide","IUPAC Name":"Carbononitridic bromide","Molecular Formula":"CBrN","SMILES":"BrC#N","InChI":"InChI=1S/CBrN/c2-1-3","InChIKey":"ATDGTVJJHBUTRL-UHFFFAOYSA-N","Average Mass":105.922,"Monoisotopic Mass":104.92141}
{"CAS":"64872-76-0","Substance Name":"Butaconazole","IUPAC Name":"1-{4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole","Molecular Formula":"C19H17Cl3N2S","SMILES":"ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1","InChI":"InChI=1/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2","InChIKey":"SWLMUYACZKCSHZ-UHFFFAOYSA-N","Average Mass":411.77,"Monoisotopic Mass":410.0178}
{"CAS":"437-64-9","Substance Name":"Genkwanin","IUPAC Name":"5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","InChIKey":"JPMYFOBNRRGFNO-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"7790-44-5","Substance Name":"Antimony iodide (SbI3)","IUPAC Name":"Triiodostibane","Molecular Formula":"I3Sb","SMILES":"I[Sb](I)I","InChI":"InChI=1S/3HI.Sb/h3*1H;/q;;;+3/p-3","InChIKey":"KWQLUUQBTAXYCB-UHFFFAOYSA-K","Average Mass":502.473,"Monoisotopic Mass":501.61722}
{"CAS":"5630-53-5","Substance Name":"Tibolone","IUPAC Name":"17-Hydroxy-7-methyl-17alpha-19-norpregn-5(10)-en-20-yn-3-one","Molecular Formula":"C21H28O2","SMILES":"C[C@@H]1CC2=C(CCC(=O)C2)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C)[C@H]12","InChI":"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1","InChIKey":"WZDGZWOAQTVYBX-XOINTXKNSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"637-92-3","Substance Name":"Ethyl t-butyl ether","IUPAC Name":"2-Ethoxy-2-methylpropane","Molecular Formula":"C6H14O","SMILES":"CCOC(C)(C)C","InChI":"InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3","InChIKey":"NUMQCACRALPSHD-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"484-31-1","Substance Name":"Dill apiole","IUPAC Name":"4,5-Dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole","Molecular Formula":"C12H14O4","SMILES":"COC1=C(OC)C(CC=C)=CC2=C1OCO2","InChI":"InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3","InChIKey":"LIKYNOPXHGPMIH-UHFFFAOYSA-N","Average Mass":222.24,"Monoisotopic Mass":222.08921}
{"CAS":"75748-50-4","Substance Name":"N-{2-[3-(tert-Butylamino)-2-hydroxypropoxy]phenyl}furan-2-carboxamide","IUPAC Name":"N-{2-[3-(tert-Butylamino)-2-hydroxypropoxy]phenyl}furan-2-carboxamide","Molecular Formula":"C18H24N2O4","SMILES":"CC(C)(C)NCC(O)COC1=CC=CC=C1NC(=O)C1=CC=CO1","InChI":"InChI=1/C18H24N2O4/c1-18(2,3)19-11-13(21)12-24-15-8-5-4-7-14(15)20-17(22)16-9-6-10-23-16/h4-10,13,19,21H,11-12H2,1-3H3,(H,20,22)","InChIKey":"XBRNQRFNEAHCPR-UHFFFAOYSA-N","Average Mass":332.4,"Monoisotopic Mass":332.17361}
{"CAS":"6410-10-2","Substance Name":"C.I. Pigment Red 1","IUPAC Name":"1-[(4-Nitrophenyl)diazenyl]naphthalen-2-ol","Molecular Formula":"C16H11N3O3","SMILES":"OC1=C(N=NC2=CC=C(C=C2)[N+]([O-])=O)C2=CC=CC=C2C=C1","InChI":"InChI=1S/C16H11N3O3/c20-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)19(21)22/h1-10,20H","InChIKey":"WOTPFVNWMLFMFW-UHFFFAOYSA-N","Average Mass":293.282,"Monoisotopic Mass":293.08004}
{"CAS":"362-08-3","Substance Name":"3-Hydroxy-2-methoxyestra-1(10),2,4-trien-17-one","IUPAC Name":"(13xi)-3-Hydroxy-2-methoxyestra-1(10),2,4-trien-17-one","Molecular Formula":"C19H24O3","SMILES":"[H][C@@]12CCC(=O)C1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19?/m0/s1","InChIKey":"WHEUWNKSCXYKBU-SGEDTQHRSA-N","Average Mass":300.398,"Monoisotopic Mass":300.17255}
{"CAS":"72420-38-3","Substance Name":"Acifran","IUPAC Name":"5-Methyl-4-oxo-5-phenyl-4,5-dihydrofuran-2-carboxylic acid","Molecular Formula":"C12H10O4","SMILES":"CC1(OC(=CC1=O)C(O)=O)C1=CC=CC=C1","InChI":"InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)","InChIKey":"DFDGRKNOFOJBAJ-UHFFFAOYSA-N","Average Mass":218.208,"Monoisotopic Mass":218.05791}
{"CAS":"1399-60-6","Substance Name":"Grayanotoxins"}
{"CAS":"30374-53-9","Substance Name":"Beryllium borohydride","Molecular Formula":"B2BeH8","SMILES":"[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Be++].[B+3].[B+3]","InChI":"InChI=1S/2B.Be.8H/q2*+3;+2;8*-1","InChIKey":"SYVAWHOUKVDTBG-UHFFFAOYSA-N","Average Mass":38.7,"Monoisotopic Mass":39.09339}
{"CAS":"49697-38-3","Substance Name":"Rimexolone","IUPAC Name":"Methyl 11beta-hydroxy-16alpha,17alpha-dimethyl-3-oxoandrosta-1,4-diene-17beta-carboxylate","Molecular Formula":"C23H32O4","SMILES":"COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C","InChI":"InChI=1S/C23H32O4/c1-13-10-17-16-7-6-14-11-15(24)8-9-21(14,2)19(16)18(25)12-22(17,3)23(13,4)20(26)27-5/h8-9,11,13,16-19,25H,6-7,10,12H2,1-5H3/t13-,16+,17+,18+,19-,21+,22+,23-/m1/s1","InChIKey":"HJPMTDNGLRNDJA-ZVXCBTRXSA-N","Average Mass":372.505,"Monoisotopic Mass":372.23006}
{"CAS":"138-81-8","Substance Name":"Diphosphoglyceric acid","IUPAC Name":"2,3-Bis(phosphonooxy)propanoic acid","Molecular Formula":"C3H8O10P2","SMILES":"OC(=O)C(COP(O)(O)=O)OP(O)(O)=O","InChI":"InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)","InChIKey":"XOHUEYCVLUUEJJ-UHFFFAOYSA-N","Average Mass":266.035,"Monoisotopic Mass":265.95927}
{"CAS":"16851-21-1","Substance Name":"Morelloflavone","IUPAC Name":"(2S,3R)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H,4'H-[3,8'-bi-1-benzopyran]-4,4'-dione","Molecular Formula":"C30H20O11","SMILES":"OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1","InChIKey":"GFWPWSNIXRDQJC-LMSSTIIKSA-N","Average Mass":556.479,"Monoisotopic Mass":556.10056}
{"CAS":"54447-84-6","Substance Name":"Cyclic-di-AMP","IUPAC Name":"(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-2,9-Bis(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxyoctahydro-2H,5H,7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,1\n2-dione","Molecular Formula":"C20H24N10O12P2","SMILES":"NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@H]4[C@H]3O)O[C@H]([C@@H]5O)N3C=NC4=C(N)N=CN=C34)C2=NC=N1","InChI":"InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1","InChIKey":"PDXMFTWFFKBFIN-XPWFQUROSA-N","Average Mass":658.418,"Monoisotopic Mass":658.10504}
{"CAS":"24894-50-6","Substance Name":"Estradiol 17-pivalate","IUPAC Name":"3-Hydroxyestra-1,3,5(10)-trien-17beta-yl 2,2-dimethylpropanoate","Molecular Formula":"C23H32O3","SMILES":"CC(C)(C)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(C=CC(O)=C4)[C@H]3CC[C@]12C","InChI":"InChI=1S/C23H32O3/c1-22(2,3)21(25)26-20-10-9-19-18-7-5-14-13-15(24)6-8-16(14)17(18)11-12-23(19,20)4/h6,8,13,17-20,24H,5,7,9-12H2,1-4H3/t17-,18-,19+,20+,23+/m1/s1","InChIKey":"SLOFBKMZOOTTDZ-WCZGSDDISA-N","Average Mass":356.506,"Monoisotopic Mass":356.23514}
{"CAS":"3638-82-2","Substance Name":"Propetandrol [INN:DCF]","IUPAC Name":"17-Hydroxy-17alpha-19-norpregn-4-en-3beta-yl propanoate","Molecular Formula":"C23H36O3","SMILES":"CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)CC)[C@@H]3CCC2=C1","InChI":"InChI=1S/C23H36O3/c1-4-21(24)26-16-7-9-17-15(14-16)6-8-19-18(17)10-12-22(3)20(19)11-13-23(22,25)5-2/h14,16-20,25H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,22-,23-/m0/s1","InChIKey":"ODOMHABFTBNARE-JSDYAUHVSA-N","Average Mass":360.538,"Monoisotopic Mass":360.26644}
{"CAS":"58409-70-4","Substance Name":"1,3-Dihydroxypropan-2-yl dihydrogen phosphate calcium salt","IUPAC Name":"Calcium 1,3-dihydroxypropan-2-yl phosphate","Molecular Formula":"C3H7CaO6P","SMILES":"[Ca++].OCC(CO)OP([O-])([O-])=O","InChI":"InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2","InChIKey":"UHHRFSOMMCWGSO-UHFFFAOYSA-L","Average Mass":210.135,"Monoisotopic Mass":209.96062}
{"CAS":"121-45-9","Substance Name":"Trimethyl phosphite","IUPAC Name":"Trimethyl phosphite","Molecular Formula":"C3H9O3P","SMILES":"COP(OC)OC","InChI":"InChI=1S/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3","InChIKey":"CYTQBVOFDCPGCX-UHFFFAOYSA-N","Average Mass":124.076,"Monoisotopic Mass":124.02893}
{"CAS":"142-29-0","Substance Name":"Cyclopentene","IUPAC Name":"Cyclopentene","Molecular Formula":"C5H8","SMILES":"C1CC=CC1","InChI":"InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2","InChIKey":"LPIQUOYDBNQMRZ-UHFFFAOYSA-N","Average Mass":68.119,"Monoisotopic Mass":68.0626}
{"CAS":"18339-16-7","Substance Name":"Androstenone","IUPAC Name":"5alpha-Androst-16-en-3-one","Molecular Formula":"C19H28O","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2","InChI":"InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"HFVMLYAGWXSTQI-QYXZOKGRSA-N","Average Mass":272.432,"Monoisotopic Mass":272.21402}
{"CAS":"11076-19-0","Substance Name":"Bongkrekic acid","IUPAC Name":"(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(Carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid","Molecular Formula":"C28H38O7","SMILES":"CO[C@H](C\\C=C/C=C/CC\\C=C\\C[C@H](C)\\C=C\\C(\\CC(O)=O)=C/C(O)=O)C(\\C)=C/C=C(\\C)C(O)=O","InChI":"InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1","InChIKey":"SHCXABJSXUACKU-WUTQZGRKSA-N","Average Mass":486.605,"Monoisotopic Mass":486.26175}
{"CAS":"341028-37-3","Substance Name":"4,5-Dimethyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium chloride","IUPAC Name":"4,5-Dimethyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium chloride","Molecular Formula":"C13H14ClNOS","SMILES":"[Cl-].CC1=C(C)[N+](CC(=O)C2=CC=CC=C2)=CS1","InChI":"InChI=1S/C13H14NOS.ClH/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1","InChIKey":"MKOMESMZHZNBIZ-UHFFFAOYSA-M","Average Mass":267.77,"Monoisotopic Mass":267.04846}
{"CAS":"170381-16-5","Substance Name":"Zicronapine","IUPAC Name":"4-[(1R,3S)-6-Chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine","Molecular Formula":"C22H27ClN2","SMILES":"CN1CCN(CC1(C)C)[C@@H]1C[C@H](C2=C1C=C(Cl)C=C2)C1=CC=CC=C1","InChI":"InChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21+/m0/s1","InChIKey":"BYPMJBXPNZMNQD-PZJWPPBQSA-N","Average Mass":354.92,"Monoisotopic Mass":354.18628}
{"CAS":"112-12-9","Substance Name":"2-Undecanone","IUPAC Name":"Undecan-2-one","Molecular Formula":"C11H22O","SMILES":"CCCCCCCCCC(C)=O","InChI":"InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3","InChIKey":"KYWIYKKSMDLRDC-UHFFFAOYSA-N","Average Mass":170.296,"Monoisotopic Mass":170.16707}
{"CAS":"100510-33-6","Substance Name":"Adibendan","IUPAC Name":"7,7-Dimethyl-2-(pyridin-4-yl)-5,7-dihydroimidazo[4,5-f]indol-6(1H)-one","Molecular Formula":"C16H14N4O","SMILES":"CC1(C)C(=O)NC2=CC3=C(NC(=N3)C3=CC=NC=C3)C=C12","InChI":"InChI=1S/C16H14N4O/c1-16(2)10-7-12-13(8-11(10)20-15(16)21)19-14(18-12)9-3-5-17-6-4-9/h3-8H,1-2H3,(H,18,19)(H,20,21)","InChIKey":"TVLQBBHUNDMTEC-UHFFFAOYSA-N","Average Mass":278.315,"Monoisotopic Mass":278.11676}
{"CAS":"7783-58-6","Substance Name":"Germane, tetrafluoro-","IUPAC Name":"Tetrafluorogermane","Molecular Formula":"F4Ge","SMILES":"F[Ge](F)(F)F","InChI":"InChI=1S/F4Ge/c1-5(2,3)4","InChIKey":"PPMWWXLUCOODDK-UHFFFAOYSA-N","Average Mass":148.624,"Monoisotopic Mass":149.91479}
{"CAS":"2210-63-1","Substance Name":"Mofebutazone","IUPAC Name":"4-Butyl-1-phenylpyrazolidine-3,5-dione","Molecular Formula":"C13H16N2O2","SMILES":"CCCCC1C(=O)NN(C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)","InChIKey":"REOJLIXKJWXUGB-UHFFFAOYSA-N","Average Mass":232.283,"Monoisotopic Mass":232.12118}
{"CAS":"NOCAS_1027247","Substance Name":"5-[(2R,3S,4R)-4-{3-[2-(Dimethylamino)ethyl]-1H-indol-2-yl}-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,2,3-benzenetriol","Molecular Formula":"C27H28N2O6","SMILES":"[H][C@@]1(OC2=C(C=CC(O)=C2)[C@@]([H])([C@@H]1O)C1=C(CCN(C)C)C2=C(N1)C=CC=C2)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C27H28N2O6/c1-29(2)10-9-17-16-5-3-4-6-19(16)28-24(17)23-18-8-7-15(30)13-22(18)35-27(26(23)34)14-11-20(31)25(33)21(32)12-14/h3-8,11-13,23,26-28,30-34H,9-10H2,1-2H3/t23-,26+,27-/m1/s1","InChIKey":"KXDXQDYTLNRCHP-DURWQBQJSA-N","Average Mass":476.529,"Monoisotopic Mass":476.19474}
{"CAS":"1632006-28-0","Substance Name":"Esaxerenone","Molecular Formula":"C22H21F3N2O4S","SMILES":"CC1=C(N(CCO)C=C1C(=O)NC1=CC=C(C=C1)S(C)(=O)=O)C1=C(C=CC=C1)C(F)(F)F","InChI":"InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)","InChIKey":"NOSNHVJANRODGR-UHFFFAOYSA-N","Average Mass":466.48,"Monoisotopic Mass":466.11741}
{"CAS":"68585-34-2","Substance Name":"Poly(oxy-1,2-ethanediyl), alpha-sulfo-omega-hydroxy-, C10-16-alkyl ethers, sodium salts"}
{"CAS":"75-15-0","Substance Name":"Carbon disulfide","IUPAC Name":"Methanedithione","Molecular Formula":"CS2","SMILES":"S=C=S","InChI":"InChI=1S/CS2/c2-1-3","InChIKey":"QGJOPFRUJISHPQ-UHFFFAOYSA-N","Average Mass":76.13,"Monoisotopic Mass":75.94414}
{"CAS":"222716-86-1","Substance Name":"Pegaptanib sodium"}
{"CAS":"141-22-0","Substance Name":"(9Z,12R)-12-Hydroxyoctadec-9-enoic acid","IUPAC Name":"(9Z,12R)-12-Hydroxyoctadec-9-enoic acid","Molecular Formula":"C18H34O3","SMILES":"CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1","InChIKey":"WBHHMMIMDMUBKC-QJWNTBNXSA-N","Average Mass":298.467,"Monoisotopic Mass":298.25079}
{"CAS":"1001-58-7","Substance Name":"Propanenitrile, 3-mercapto-","IUPAC Name":"3-Sulfanylpropanenitrile","Molecular Formula":"C3H5NS","SMILES":"SCCC#N","InChI":"InChI=1S/C3H5NS/c4-2-1-3-5/h5H,1,3H2","InChIKey":"FCTXEFOUDMXDPD-UHFFFAOYSA-N","Average Mass":87.14,"Monoisotopic Mass":87.01427}
{"CAS":"466-90-0","Substance Name":"Thebacon","IUPAC Name":"3-Methoxy-17-methyl-5alpha-6,7-didehydro-4,5-epoxymorphinan-6-yl acetate","Molecular Formula":"C20H23NO4","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])CC=C2OC(C)=O","InChI":"InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14+,19-,20-/m0/s1","InChIKey":"RRJQTGHQFYTZOW-ILWKUFEGSA-N","Average Mass":341.407,"Monoisotopic Mass":341.16271}
{"CAS":"NOCAS_1045586","Substance Name":"Pibocin B","Molecular Formula":"C17H21BrN2O","SMILES":"[H][C@@]12CC3=C(Br)N(OC)C4=CC=CC(=C34)[C@@]1([H])C[C@@H](C)CN2C","InChI":"InChI=1S/C17H21BrN2O/c1-10-7-12-11-5-4-6-14-16(11)13(17(18)20(14)21-3)8-15(12)19(2)9-10/h4-6,10,12,15H,7-9H2,1-3H3/t10-,12-,15-/m1/s1","InChIKey":"ZCNGIHGSYMIIIR-IXPVHAAZSA-N","Average Mass":349.272,"Monoisotopic Mass":348.08373}
{"CAS":"6384-92-5","Substance Name":"N-Methyl-D-aspartic acid","IUPAC Name":"N-Methyl-D-aspartic acid","Molecular Formula":"C5H9NO4","SMILES":"CN[C@H](CC(O)=O)C(O)=O","InChI":"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1","InChIKey":"HOKKHZGPKSLGJE-GSVOUGTGSA-N","Average Mass":147.13,"Monoisotopic Mass":147.05316}
{"CAS":"19641-92-0","Substance Name":"Cysteinyldopa","Molecular Formula":"C12H16N2O6S","SMILES":"N[C@@H](CSC1=CC(C[C@H](N)C(O)=O)=CC(O)=C1O)C(O)=O","InChI":"InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1","InChIKey":"SXISMOAILJWTID-BQBZGAKWSA-N","Average Mass":316.33,"Monoisotopic Mass":316.07291}
{"CAS":"58-00-4","Substance Name":"Apomorphine","IUPAC Name":"(6aR)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol","Molecular Formula":"C17H17NO2","SMILES":"CN1CCC2=CC=CC3=C2[C@H]1CC1=C3C(O)=C(O)C=C1","InChI":"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1","InChIKey":"VMWNQDUVQKEIOC-CYBMUJFWSA-N","Average Mass":267.328,"Monoisotopic Mass":267.12593}
{"CAS":"110072-15-6","Substance Name":"Tosagestin","IUPAC Name":"17-Hydroxy-11-methylidene-17alpha-19-norpregna-4,15-dien-20-yn-3-one","Molecular Formula":"C21H24O2","SMILES":"[H][C@@]12C=C[C@@](O)(C#C)[C@@]1(C)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3/t16-,17-,18-,19+,20-,21-/m0/s1","InChIKey":"YJSTYQGZKJHXLN-OLGWUGKESA-N","Average Mass":308.421,"Monoisotopic Mass":308.17763}
{"CAS":"565451-13-0","Substance Name":"Raxibacumab"}
{"CAS":"475-20-7","Substance Name":"Longifolene","IUPAC Name":"(1S,3aR,4S,8aS)-4,8,8-Trimethyl-9-methylidenedecahydro-1,4-methanoazulene","Molecular Formula":"C15H24","SMILES":"C[C@]12CCCC(C)(C)[C@H]3[C@H](CC[C@@H]13)C2=C","InChI":"InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1","InChIKey":"PDSNLYSELAIEBU-GUIRCDHDSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"57-87-4","Substance Name":"Ergosterol","IUPAC Name":"(22E)-Ergosta-5,7,22-trien-3beta-ol","Molecular Formula":"C28H44O","SMILES":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1","InChIKey":"DNVPQKQSNYMLRS-APGDWVJJSA-N","Average Mass":396.659,"Monoisotopic Mass":396.33922}
{"CAS":"18283-93-7","Substance Name":"Tetraborane(10)","Molecular Formula":"B4H10","SMILES":"[H]1[BH2]23[H][BH]224[H][BH2]22[H][BH]1342","InChI":"InChI=1S/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2","InChIKey":"WEYOKDYZYYMRSQ-UHFFFAOYSA-N","Average Mass":53.32,"Monoisotopic Mass":54.11547}
{"CAS":"623-81-4","Substance Name":"Sulfurous acid, diethyl ester","IUPAC Name":"Diethyl sulfite","Molecular Formula":"C4H10O3S","SMILES":"CCOS(=O)OCC","InChI":"InChI=1S/C4H10O3S/c1-3-6-8(5)7-4-2/h3-4H2,1-2H3","InChIKey":"NVJBFARDFTXOTO-UHFFFAOYSA-N","Average Mass":138.18,"Monoisotopic Mass":138.03507}
{"CAS":"2001-95-8","Substance Name":"Valinomycin","IUPAC Name":"3,15,27-Trimethyl-6,9,12,18,21,24,30,33,36-nona(propan-2-yl)-1,4,10,16,22,28-hexaoxa-7,13,19,25,31,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone","Molecular Formula":"C54H90N6O18","SMILES":"CC(C)C1NC(=O)C(OC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C","InChI":"InChI=1S/C54H90N6O18/c1-22(2)34-45(63)58-35(23(3)4)50(68)73-31(19)43(61)56-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)74-32(20)44(62)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-37(25(7)8)52(70)75-33(21)49(67)76-40(28(13)14)46(64)55-34/h22-42H,1-21H3,(H,55,64)(H,56,61)(H,57,62)(H,58,63)(H,59,65)(H,60,66)","InChIKey":"MBXQOFMOLUBOIN-UHFFFAOYSA-N","Average Mass":1111.338,"Monoisotopic Mass":1110.63116}
{"CAS":"53684-49-4","Substance Name":"Bufetolol","IUPAC Name":"1-(tert-Butylamino)-3-{2-[(oxolan-2-yl)methoxy]phenoxy}propan-2-ol","Molecular Formula":"C18H29NO4","SMILES":"CC(C)(C)NCC(O)COC1=C(OCC2CCCO2)C=CC=C1","InChI":"InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3","InChIKey":"AKLNLVOZXMQGSI-UHFFFAOYSA-N","Average Mass":323.433,"Monoisotopic Mass":323.20966}
{"CAS":"10102-06-4","Substance Name":"Uranium nitrate oxide (UO2(NO3)2)","IUPAC Name":"Bis(nitrato-kappaO)[bis(oxido)]uranium","Molecular Formula":"N2O8U","SMILES":"[O-][N+](=O)O[U](=O)(=O)O[N+]([O-])=O","InChI":"InChI=1S/2NO3.2O.U/c2*2-1(3)4;;;/q2*-1;;;+2","InChIKey":"ZYEWBKAZYICUMJ-UHFFFAOYSA-N","Average Mass":394.035,"Monoisotopic Mass":394.01625}
{"CAS":"10161-84-9","Substance Name":"Selenophos","IUPAC Name":"Se-[2-(Diethylamino)ethyl] O-ethyl ethylphosphonoselenoate","Molecular Formula":"C10H24NO2PSe","SMILES":"CCOP(=O)(CC)[Se]CCN(CC)CC","InChI":"InChI=1/C10H24NO2PSe/c1-5-11(6-2)9-10-15-14(12,8-4)13-7-3/h5-10H2,1-4H3","InChIKey":"QNGZOSUHNXJPIY-UHFFFAOYSA-N","Average Mass":300.252,"Monoisotopic Mass":301.07099}
{"CAS":"133-67-5","Substance Name":"Trichlormethiazide","IUPAC Name":"6-Chloro-3-(dichloromethyl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C8H8Cl3N3O4S2","SMILES":"NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl","InChI":"InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)","InChIKey":"LMJSLTNSBFUCMU-UHFFFAOYSA-N","Average Mass":380.64,"Monoisotopic Mass":378.90218}
{"CAS":"14699-99-1","Substance Name":"Trioxidane","IUPAC Name":"Trioxidane","Molecular Formula":"H2O3","SMILES":"OOO","InChI":"InChI=1S/H2O3/c1-3-2/h1-2H","InChIKey":"JSPLKZUTYZBBKA-UHFFFAOYSA-N","Average Mass":50.013,"Monoisotopic Mass":50.00039}
{"CAS":"278-06-8","Substance Name":"Quadricyclane","IUPAC Name":"Tetracyclo[3.2.0.0~2,7~.0~4,6~]heptane","Molecular Formula":"C7H8","SMILES":"C1C2C3C2C2C1C32","InChI":"InChI=1S/C7H8/c1-2-4-5(2)7-3(1)6(4)7/h2-7H,1H2","InChIKey":"DGZUEIPKRRSMGK-UHFFFAOYSA-N","Average Mass":92.141,"Monoisotopic Mass":92.0626}
{"CAS":"23694-81-7","Substance Name":"1-[(2-Methyl-1H-indol-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol","IUPAC Name":"1-[(2-Methyl-1H-indol-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C15H22N2O2","SMILES":"CC(C)NCC(O)COC1=C2C=C(C)NC2=CC=C1","InChI":"InChI=1/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3","InChIKey":"NXWGWUVGUSFQJC-UHFFFAOYSA-N","Average Mass":262.353,"Monoisotopic Mass":262.16813}
{"CAS":"92-67-1","Substance Name":"4-Biphenylamine","IUPAC Name":"[1,1'-Biphenyl]-4-amine","Molecular Formula":"C12H11N","SMILES":"NC1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","InChIKey":"DMVOXQPQNTYEKQ-UHFFFAOYSA-N","Average Mass":169.227,"Monoisotopic Mass":169.08915}
{"CAS":"16733-97-4","Substance Name":"Lithium cyclopenta-1,3-dien-1-ide","IUPAC Name":"Lithium cyclopenta-1,3-dien-1-ide","Molecular Formula":"C5H5Li","SMILES":"[Li+].C1C=CC=[C-]1","InChI":"InChI=1S/C5H5.Li/c1-2-4-5-3-1;/h1-3H,4H2;/q-1;+1","InChIKey":"CSOHRTAOCDVTQU-UHFFFAOYSA-N","Average Mass":72.04,"Monoisotopic Mass":72.05513}
{"CAS":"127-27-5","Substance Name":"alpha-Pimaricacid","IUPAC Name":"Pimara-8(14),15-dien-18-oic acid","Molecular Formula":"C20H30O2","SMILES":"C[C@]1(CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1)C=C","InChI":"InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1","InChIKey":"MHVJRKBZMUDEEV-APQLOABGSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"1850-14-2","Substance Name":"Tetramethyl orthocarbonate","IUPAC Name":"Tetramethoxymethane","Molecular Formula":"C5H12O4","SMILES":"COC(OC)(OC)OC","InChI":"InChI=1S/C5H12O4/c1-6-5(7-2,8-3)9-4/h1-4H3","InChIKey":"AHJWSRRHTXRLAQ-UHFFFAOYSA-N","Average Mass":136.147,"Monoisotopic Mass":136.07356}
{"CAS":"561-27-3","Substance Name":"3,6-Diacetylmorphine","IUPAC Name":"17-Methyl-5alpha,6alpha-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl diacetate","Molecular Formula":"C21H23NO5","SMILES":"[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O","InChI":"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1","InChIKey":"GVGLGOZIDCSQPN-PVHGPHFFSA-N","Average Mass":369.417,"Monoisotopic Mass":369.15762}
{"CAS":"14283-07-9","Substance Name":"Lithium tetrafluoroborate","Molecular Formula":"BF4Li","SMILES":"[Li+].[F-][B+3]([F-])([F-])[F-]","InChI":"InChI=1S/BF4.Li/c2-1(3,4)5;/q-1;+1","InChIKey":"UFXJWFBILHTTET-UHFFFAOYSA-N","Average Mass":93.74,"Monoisotopic Mass":94.01892}
{"CAS":"18005-40-8","Substance Name":"O-Ethyl methylphosphonothioate","IUPAC Name":"O-Ethyl hydrogen methylphosphonothioate","Molecular Formula":"C3H9O2PS","SMILES":"CCOP(C)(S)=O","InChI":"InChI=1/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)","InChIKey":"XXNRHOAJIUSMOQ-UHFFFAOYSA-N","Average Mass":140.14,"Monoisotopic Mass":140.00609}
{"CAS":"7440-51-9","Substance Name":"Curium","IUPAC Name":"Curium","Molecular Formula":"Cm","SMILES":"[Cm]","InChI":"InChI=1S/Cm","InChIKey":"NIWWFAAXEMMFMS-UHFFFAOYSA-N","Average Mass":247,"Monoisotopic Mass":247}
{"CAS":"7789-26-6","Substance Name":"Fluorine nitrate","IUPAC Name":"(Fluorooxy)(dioxo)-lambda~5~-azane","Molecular Formula":"FNO3","SMILES":"[O-][N+](=O)OF","InChI":"InChI=1S/FNO3/c1-5-2(3)4","InChIKey":"VHFBTKQOIBRGQP-UHFFFAOYSA-N","Average Mass":81.002,"Monoisotopic Mass":80.98622}
{"CAS":"12026-66-3","Substance Name":"Triammonium 12-molybdophosphate","Molecular Formula":"H12Mo12N3O40P","SMILES":"[NH4+].[NH4+].[NH4+].O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/12Mo.3H3N.H3O4P.36O/c;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;3*1H3;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;","InChIKey":"RIAJLMJRHLGNMZ-UHFFFAOYSA-N","Average Mass":1876.45,"Monoisotopic Mass":1899.73833}
{"CAS":"13840-33-0","Substance Name":"Lithium hypochlorite","IUPAC Name":"Lithium hypochlorite","Molecular Formula":"ClLiO","SMILES":"[Li+].[O-]Cl","InChI":"InChI=1S/ClO.Li/c1-2;/q-1;+1","InChIKey":"LWXVCCOAQYNXNX-UHFFFAOYSA-N","Average Mass":58.39,"Monoisotopic Mass":57.97977}
{"CAS":"139504-50-0","Substance Name":"Mertansine","Molecular Formula":"C35H48ClN3O10S","SMILES":"[H][C@@]12O[C@@]1(C)[C@]([H])(CC(=O)N(C)C1=C(Cl)C(OC)=CC(C\\C(C)=C\\C=C[C@@]([H])(OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)=C1)OC(=O)[C@H](C)N(C)C(=O)CCS","InChI":"InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9?,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1","InChIKey":"ANZJBCHSOXCCRQ-MNKYQPNPSA-N","Average Mass":738.29,"Monoisotopic Mass":737.27489}
{"CAS":"13867-82-8","Substance Name":"(17beta)-17-[1-(Acetyloxy)-2,2,2-trichloroethoxy]androst-4-en-3-one","IUPAC Name":"2,2,2-Trichloro-1-[(3-oxoandrost-4-en-17beta-yl)oxy]ethyl acetate","Molecular Formula":"C23H31Cl3O4","SMILES":"CC(=O)OC(O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(Cl)(Cl)Cl","InChI":"InChI=1S/C23H31Cl3O4/c1-13(27)29-20(23(24,25)26)30-19-7-6-17-16-5-4-14-12-15(28)8-10-21(14,2)18(16)9-11-22(17,19)3/h12,16-20H,4-11H2,1-3H3/t16-,17-,18-,19-,20?,21-,22-/m0/s1","InChIKey":"SJWGVEPLFJGWNB-UWSXKFMVSA-N","Average Mass":477.85,"Monoisotopic Mass":476.12879}
{"CAS":"1271-24-5","Substance Name":"Bis(cyclopentadiene)chromium(II)","IUPAC Name":"Chromium(2+) dicyclopenta-2,4-dien-1-ide","Molecular Formula":"C10H10Cr","SMILES":"[Cr++].[CH-]1C=CC=C1.[CH-]1C=CC=C1","InChI":"InChI=1S/2C5H5.Cr/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2","InChIKey":"TYYBBNOTQFVVKN-UHFFFAOYSA-N","Average Mass":182.186,"Monoisotopic Mass":182.01876}
{"CAS":"634-93-5","Substance Name":"2,4,6-Trichloroaniline","IUPAC Name":"2,4,6-Trichloroaniline","Molecular Formula":"C6H4Cl3N","SMILES":"NC1=C(Cl)C=C(Cl)C=C1Cl","InChI":"InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2","InChIKey":"NATVSFWWYVJTAZ-UHFFFAOYSA-N","Average Mass":196.46,"Monoisotopic Mass":194.94093}
{"CAS":"60-40-2","Substance Name":"Mecamylamine","IUPAC Name":"N,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-amine","Molecular Formula":"C11H21N","SMILES":"CNC1(C)C2CCC(C2)C1(C)C","InChI":"InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3","InChIKey":"IMYZQPCYWPFTAG-UHFFFAOYSA-N","Average Mass":167.296,"Monoisotopic Mass":167.1674}
{"CAS":"22986-54-5","Substance Name":"Actinium(III) chloride","IUPAC Name":"Actinium trichloride","Molecular Formula":"AcCl3","SMILES":"Cl[Ac](Cl)Cl","InChI":"InChI=1S/Ac.3ClH/h;3*1H/q+3;;;/p-3","InChIKey":"VMNJYAVXIAOMBM-UHFFFAOYSA-K","Average Mass":333.35,"Monoisotopic Mass":331.907}
{"CAS":"516-41-6","Substance Name":"5alpha-Dihydrocortisol","IUPAC Name":"11beta,17,21-Trihydroxy-5alpha-pregnane-3,20-dione","Molecular Formula":"C21H32O5","SMILES":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14-,15-,16-,18+,19-,20-,21-/m0/s1","InChIKey":"ACSFOIGNUQUIGE-SERXDUEGSA-N","Average Mass":364.482,"Monoisotopic Mass":364.22497}
{"CAS":"58-74-2","Substance Name":"Papaverine","IUPAC Name":"1-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline","Molecular Formula":"C20H21NO4","SMILES":"COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC","InChI":"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3","InChIKey":"XQYZDYMELSJDRZ-UHFFFAOYSA-N","Average Mass":339.391,"Monoisotopic Mass":339.14706}
{"CAS":"1028486-01-2","Substance Name":"Alisertib","IUPAC Name":"4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid","Molecular Formula":"C27H20ClFN4O4","SMILES":"COC1=C(C=CC(NC2=NC=C3CN=C(C4=CC(Cl)=CC=C4C3=N2)C2=C(OC)C=CC=C2F)=C1)C(O)=O","InChI":"InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)","InChIKey":"ZLHFILGSQDJULK-UHFFFAOYSA-N","Average Mass":518.93,"Monoisotopic Mass":518.11571}
{"CAS":"88847-11-4","Substance Name":"Punicafolin","Molecular Formula":"C41H30O26","SMILES":"OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]([C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1","InChIKey":"DPBVYZVSXAZMAY-UUUCSUBKSA-N","Average Mass":938.665,"Monoisotopic Mass":938.10253}
{"CAS":"1107-00-2","Substance Name":"5,5'-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]-bis(1,3-isobenzofurandione)","IUPAC Name":"5,5'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)di(2-benzofuran-1,3-dione)","Molecular Formula":"C19H6F6O6","SMILES":"FC(F)(F)C(C1=CC2=C(C=C1)C(=O)OC2=O)(C1=CC2=C(C=C1)C(=O)OC2=O)C(F)(F)F","InChI":"InChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H","InChIKey":"QHHKLPCQTTWFSS-UHFFFAOYSA-N","Average Mass":444.241,"Monoisotopic Mass":444.00686}
{"CAS":"317-52-2","Substance Name":"Hexafluorenium dibromide","IUPAC Name":"N~1~,N~6~-Di(9H-fluoren-9-yl)-N~1~,N~1~,N~6~,N~6~-tetramethylhexane-1,6-bis(aminium) dibromide","Molecular Formula":"C36H42Br2N2","SMILES":"[Br-].[Br-].C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2","InChIKey":"WDEFPRUEZRUYNW-UHFFFAOYSA-L","Average Mass":662.554,"Monoisotopic Mass":660.17147}
{"CAS":"90581-63-8","Substance Name":"Falintolol","Molecular Formula":"C12H24N2O2","SMILES":"C\\C(=N/OCC(O)CNC(C)(C)C)C1CC1","InChI":"InChI=1/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+","InChIKey":"IYQDIWRBEQWANY-NTEUORMPSA-N","Average Mass":228.336,"Monoisotopic Mass":228.18378}
{"CAS":"14297-87-1","Substance Name":"Benzylmorphine","IUPAC Name":"3-(Benzyloxy)-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol","Molecular Formula":"C24H25NO3","SMILES":"[H][C@@]12OC3=C(OCC4=CC=CC=C4)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2O","InChI":"InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1","InChIKey":"RDJGWRFTDZZXSM-RNWLQCGYSA-N","Average Mass":375.468,"Monoisotopic Mass":375.18344}
{"CAS":"1454-84-8","Substance Name":"Nonadecan-1-ol","IUPAC Name":"Nonadecan-1-ol","Molecular Formula":"C19H40O","SMILES":"CCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C19H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h20H,2-19H2,1H3","InChIKey":"XGFDHKJUZCCPKQ-UHFFFAOYSA-N","Average Mass":284.528,"Monoisotopic Mass":284.30792}
{"CAS":"619294-35-8","Substance Name":"3-[(Naphthalen-1-yl)methyl]-1-pentyl-1H-indole","IUPAC Name":"3-[(Naphthalen-1-yl)methyl]-1-pentyl-1H-indole","Molecular Formula":"C24H25N","SMILES":"CCCCCN1C=C(CC2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C24H25N/c1-2-3-8-16-25-18-21(23-14-6-7-15-24(23)25)17-20-12-9-11-19-10-4-5-13-22(19)20/h4-7,9-15,18H,2-3,8,16-17H2,1H3","InChIKey":"TYBRSILIYTUTSQ-UHFFFAOYSA-N","Average Mass":327.471,"Monoisotopic Mass":327.1987}
{"CAS":"1186012-80-5","Substance Name":"FL3 (flavagline)","Molecular Formula":"C25H23BrO5","SMILES":"COC1=CC(OC)=C2C(O[C@]3([C@@H](C[C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=C(Br)C=C2)=C1","InChI":"InChI=1S/C25H23BrO5/c1-29-18-12-20(30-2)23-21(13-18)31-25(16-8-10-17(26)11-9-16)19(14-22(27)24(23,25)28)15-6-4-3-5-7-15/h3-13,19,22,27-28H,14H2,1-2H3/t19-,22+,24+,25-/m0/s1","InChIKey":"ACIXIVSDWSWVDW-MCWSDJLFSA-N","Average Mass":483.358,"Monoisotopic Mass":482.07289}
{"CAS":"2130-17-8","Substance Name":"Tetrahymanol","IUPAC Name":"Gammaceran-21alpha-ol","Molecular Formula":"C30H52O","SMILES":"[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C","InChI":"InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1","InChIKey":"BFNSRKHIVITRJP-VJBYBJRLSA-N","Average Mass":428.745,"Monoisotopic Mass":428.40182}
{"CAS":"373-91-1","Substance Name":"Hypofluorous acid, trifluoromethyl ester","IUPAC Name":"Trifluoromethyl hypofluorite","Molecular Formula":"CF4O","SMILES":"FOC(F)(F)F","InChI":"InChI=1S/CF4O/c2-1(3,4)6-5","InChIKey":"SMBZJSVIKJMSFP-UHFFFAOYSA-N","Average Mass":104.004,"Monoisotopic Mass":103.98853}
{"CAS":"1210004-12-8","Substance Name":"4-Nitrophenyl 4-(3-phenoxybenzyl)-1-piperazinecarboxylate","Molecular Formula":"C24H23N3O5","SMILES":"[O-][N+](=O)C1=CC=C(OC(=O)N2CCN(CC3=CC=CC(OC4=CC=CC=C4)=C3)CC2)C=C1","InChI":"InChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2","InChIKey":"QNYRAEKLMNDRFY-UHFFFAOYSA-N","Average Mass":433.464,"Monoisotopic Mass":433.16377}
{"CAS":"447-41-6","Substance Name":"Nylidrin","IUPAC Name":"4-{1-Hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol","Molecular Formula":"C19H25NO2","SMILES":"CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1","InChI":"InChI=1/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3","InChIKey":"PTGXAUBQBSGPKF-UHFFFAOYSA-N","Average Mass":299.414,"Monoisotopic Mass":299.18853}
{"CAS":"71861-60-4","Substance Name":"3,8,13,18-Tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid","Molecular Formula":"C40H46N4O17","SMILES":"OCC1=C(CC(O)=O)C(CCC(O)=O)=C(CC2=C(CC(O)=O)C(CCC(O)=O)=C(CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=CN4)N3)N2)N1","InChI":"InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)","InChIKey":"WDFJYRZCZIUBPR-UHFFFAOYSA-N","Average Mass":854.819,"Monoisotopic Mass":854.2858}
{"CAS":"466-06-8","Substance Name":"Proscillaridin","IUPAC Name":"3beta-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide","Molecular Formula":"C30H42O8","SMILES":"C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C2=COC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1","InChIKey":"MYEJFUXQJGHEQK-ALRJYLEOSA-N","Average Mass":530.658,"Monoisotopic Mass":530.28797}
{"CAS":"77-17-8","Substance Name":"Normeperidine","IUPAC Name":"Ethyl 4-phenylpiperidine-4-carboxylate","Molecular Formula":"C14H19NO2","SMILES":"CCOC(=O)C1(CCNCC1)C1=CC=CC=C1","InChI":"InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3","InChIKey":"QKHMFBKXTNQCTM-UHFFFAOYSA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"131-08-8","Substance Name":"Sodium 2-anthraquinonesulfonate","IUPAC Name":"Sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","Molecular Formula":"C14H7NaO5S","SMILES":"[Na+].[O-]S(=O)(=O)C1=CC2=C(C=C1)C(=O)C1=C(C=CC=C1)C2=O","InChI":"InChI=1S/C14H8O5S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);/q;+1/p-1","InChIKey":"GGCZERPQGJTIQP-UHFFFAOYSA-M","Average Mass":310.25,"Monoisotopic Mass":309.99119}
{"CAS":"115-26-4","Substance Name":"Dimefox","IUPAC Name":"N,N,N',N'-Tetramethylphosphorodiamidic fluoride","Molecular Formula":"C4H12FN2OP","SMILES":"CN(C)P(F)(=O)N(C)C","InChI":"InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3","InChIKey":"PGJBQBDNXAZHBP-UHFFFAOYSA-N","Average Mass":154.125,"Monoisotopic Mass":154.06713}
{"CAS":"91-63-4","Substance Name":"2-Methylquinoline","IUPAC Name":"2-Methylquinoline","Molecular Formula":"C10H9N","SMILES":"CC1=NC2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3","InChIKey":"SMUQFGGVLNAIOZ-UHFFFAOYSA-N","Average Mass":143.189,"Monoisotopic Mass":143.0735}
{"CAS":"12037-69-3","Substance Name":"Uranium monophosphide","IUPAC Name":"Phosphanylidyneuranium","Molecular Formula":"PU","SMILES":"P#[U]","InChI":"InChI=1S/P.U","InChIKey":"UTHMXILCQVBCDM-UHFFFAOYSA-N","Average Mass":269.00267,"Monoisotopic Mass":269.02455}
{"CAS":"618-65-5","Substance Name":"Helicin","IUPAC Name":"2-Formylphenyl beta-D-glucopyranoside","Molecular Formula":"C13H16O7","SMILES":"OC[C@H]1O[C@@H](OC2=CC=CC=C2C=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1","InChIKey":"BGOFCVIGEYGEOF-UJPOAAIJSA-N","Average Mass":284.264,"Monoisotopic Mass":284.0896}
{"CAS":"566-26-7","Substance Name":"7alpha-Hydroxycholesterol","IUPAC Name":"Cholest-5-ene-3beta,7alpha-diol","Molecular Formula":"C27H46O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1","InChIKey":"OYXZMSRRJOYLLO-RVOWOUOISA-N","Average Mass":402.663,"Monoisotopic Mass":402.34978}
{"CAS":"519-88-0","Substance Name":"Ambucetamide","IUPAC Name":"2-(Dibutylamino)-2-(4-methoxyphenyl)acetamide","Molecular Formula":"C17H28N2O2","SMILES":"CCCCN(CCCC)C(C(N)=O)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C17H28N2O2/c1-4-6-12-19(13-7-5-2)16(17(18)20)14-8-10-15(21-3)11-9-14/h8-11,16H,4-7,12-13H2,1-3H3,(H2,18,20)","InChIKey":"WUSAVCGXMSWMQM-UHFFFAOYSA-N","Average Mass":292.423,"Monoisotopic Mass":292.21508}
{"CAS":"79-31-2","Substance Name":"2-Methylpropanoic acid","IUPAC Name":"2-Methylpropanoic acid","Molecular Formula":"C4H8O2","SMILES":"CC(C)C(O)=O","InChI":"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)","InChIKey":"KQNPFQTWMSNSAP-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"89-00-9","Substance Name":"Quinolinic acid","IUPAC Name":"Pyridine-2,3-dicarboxylic acid","Molecular Formula":"C7H5NO4","SMILES":"OC(=O)C1=C(N=CC=C1)C(O)=O","InChI":"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","InChIKey":"GJAWHXHKYYXBSV-UHFFFAOYSA-N","Average Mass":167.12,"Monoisotopic Mass":167.02186}
{"CAS":"93908-02-2","Substance Name":"Rebeccamycin","IUPAC Name":"1,11-Dichloro-12-(4-O-methyl-beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione","Molecular Formula":"C27H21Cl2N3O7","SMILES":"[H][C@]1(O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]1O)N1C2=C3NC4=C(C=CC=C4Cl)C3=C3C(=O)NC(=O)C3=C2C2=C1C(Cl)=CC=C2","InChI":"InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1","InChIKey":"QEHOIJJIZXRMAN-QZQSLCQPSA-N","Average Mass":570.38,"Monoisotopic Mass":569.07565}
{"CAS":"500-38-9","Substance Name":"Nordihydroguaiaretic acid","IUPAC Name":"4,4'-(2,3-Dimethylbutane-1,4-diyl)di(benzene-1,2-diol)","Molecular Formula":"C18H22O4","SMILES":"CC(CC1=CC(O)=C(O)C=C1)C(C)CC1=CC=C(O)C(O)=C1","InChI":"InChI=1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3","InChIKey":"HCZKYJDFEPMADG-UHFFFAOYSA-N","Average Mass":302.37,"Monoisotopic Mass":302.15181}
{"CAS":"188589-66-4","Substance Name":"(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(2-Chlorophenyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1,4a,6a-trimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxamide","Molecular Formula":"C26H33ClN2O2","SMILES":"[H][C@@]12CC[C@H](C(=O)NC3=C(Cl)C=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])N(C)C(=O)C=C[C@]12C","InChI":"InChI=1S/C26H33ClN2O2/c1-25-14-12-18-16(8-11-22-26(18,2)15-13-23(30)29(22)3)17(25)9-10-19(25)24(31)28-21-7-5-4-6-20(21)27/h4-7,13,15-19,22H,8-12,14H2,1-3H3,(H,28,31)/t16-,17-,18-,19+,22+,25-,26+/m0/s1","InChIKey":"CTVXDPDUOKQBKZ-GFNRTWGOSA-N","Average Mass":441.01,"Monoisotopic Mass":440.22306}
{"CAS":"1164-91-6","Substance Name":"Dihydrotestosterone acetate","IUPAC Name":"3-Oxo-5alpha-androstan-17beta-yl acetate","Molecular Formula":"C21H32O3","SMILES":"[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1","InChIKey":"ILCTUFVQFCIIDS-NGFSFWIMSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"NOCAS_1020093","Substance Name":"2-Ethoxycarbonyl-1-methylvinyl cyclohexyl methylphosphonate","IUPAC Name":"Ethyl 3-{[(cyclohexyloxy)(methyl)phosphoryl]oxy}but-2-enoate","Molecular Formula":"C13H23O5P","SMILES":"CCOC(=O)C=C(C)OP(C)(=O)OC1CCCCC1","InChI":"InChI=1/C13H23O5P/c1-4-16-13(14)10-11(2)17-19(3,15)18-12-8-6-5-7-9-12/h10,12H,4-9H2,1-3H3","InChIKey":"TTYDEDJCAOJJNU-UHFFFAOYSA-N","Average Mass":290.296,"Monoisotopic Mass":290.12831}
{"CAS":"1338221-84-3","Substance Name":"(3beta,17beta)-4-Chloro-17-methylandrosta-1,4-diene-3,17-diol","IUPAC Name":"4-Chloro-17alpha-methylandrosta-1,4-diene-3beta,17beta-diol","Molecular Formula":"C20H29ClO2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Cl)[C@@H](O)C=C[C@]12C","InChI":"InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,16,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,16+,18-,19+,20+/m1/s1","InChIKey":"ZHWBNJVZZYSUJZ-HADYEQCDSA-N","Average Mass":336.9,"Monoisotopic Mass":336.18561}
{"CAS":"12055-23-1","Substance Name":"Hafnium oxide (HfO2)","IUPAC Name":"Bis(oxido)hafnium","Molecular Formula":"HfO2","SMILES":"O=[Hf]=O","InChI":"InChI=1S/Hf.2O","InChIKey":"CJNBYAVZURUTKZ-UHFFFAOYSA-N","Average Mass":210.49,"Monoisotopic Mass":211.93639}
{"CAS":"516-86-9","Substance Name":"Fecosterol","IUPAC Name":"5alpha-Ergosta-8,24(28)-dien-3beta-ol","Molecular Formula":"C28H46O","SMILES":"CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3","InChI":"InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1","InChIKey":"SLQKYSPHBZMASJ-QKPORZECSA-N","Average Mass":398.675,"Monoisotopic Mass":398.35487}
{"CAS":"135-70-6","Substance Name":"p-Quaterphenyl","IUPAC Name":"1~1~,2~1~:2~4~,3~1~:3~4~,4~1~-Quaterphenyl","Molecular Formula":"C24H18","SMILES":"C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H","InChIKey":"GPRIERYVMZVKTC-UHFFFAOYSA-N","Average Mass":306.408,"Monoisotopic Mass":306.14085}
{"CAS":"149718-37-6","Substance Name":"Trachyspic acid","Molecular Formula":"C20H28O9","SMILES":"CCCCCCCCCC1=CO[C@]2(C[C@H](C(O)=O)[C@](CC(O)=O)(O2)C(O)=O)C1=O","InChI":"InChI=1S/C20H28O9/c1-2-3-4-5-6-7-8-9-13-12-28-20(16(13)23)10-14(17(24)25)19(29-20,18(26)27)11-15(21)22/h12,14H,2-11H2,1H3,(H,21,22)(H,24,25)(H,26,27)/t14-,19+,20+/m1/s1","InChIKey":"LQLCHKHILFZNKF-UAOJZALGSA-N","Average Mass":412.435,"Monoisotopic Mass":412.17333}
{"CAS":"524-83-4","Substance Name":"Ethybenztropine","IUPAC Name":"(1R,3r,5S)-3-(Diphenylmethoxy)-8-ethyl-8-azabicyclo[3.2.1]octane","Molecular Formula":"C22H27NO","SMILES":"CCN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20+,21+","InChIKey":"PHTMLLGDZBZXMW-AERCQKQUSA-N","Average Mass":321.464,"Monoisotopic Mass":321.20926}
{"CAS":"87-62-7","Substance Name":"2,6-Dimethylaniline","IUPAC Name":"2,6-Dimethylaniline","Molecular Formula":"C8H11N","SMILES":"CC1=CC=CC(C)=C1N","InChI":"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3","InChIKey":"UFFBMTHBGFGIHF-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"69945-42-2","Substance Name":"2,6-PYRIDINEDICARBOTHIOIC ACID","IUPAC Name":"Pyridine-2,6-dicarbothioic S-acid","Molecular Formula":"C7H5NO2S2","SMILES":"SC(=O)C1=CC=CC(=N1)C(S)=O","InChI":"InChI=1S/C7H5NO2S2/c9-6(11)4-2-1-3-5(8-4)7(10)12/h1-3H,(H,9,11)(H,10,12)","InChIKey":"SSRIAMRLMUFTNV-UHFFFAOYSA-N","Average Mass":199.24,"Monoisotopic Mass":198.97617}
{"CAS":"NOCAS_1045153","Substance Name":"Seeligerite"}
{"CAS":"301154-74-5","Substance Name":"N-[3-(Benzimidazol-1-yl)-1,4-dioxonaphthalen-2-yl]-4-nitrobenzenesulfonamide","Molecular Formula":"C23H14N4O6S","SMILES":"[O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)NC1=C(N2C=NC3=CC=CC=C23)C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C23H14N4O6S/c28-22-16-5-1-2-6-17(16)23(29)21(26-13-24-18-7-3-4-8-19(18)26)20(22)25-34(32,33)15-11-9-14(10-12-15)27(30)31/h1-13,25H","InChIKey":"FSAINSJUQREKEK-UHFFFAOYSA-N","Average Mass":474.45,"Monoisotopic Mass":474.0634}
{"CAS":"70904-56-2","Substance Name":"Kyotorphin","IUPAC Name":"L-Tyrosyl-N~5~-(diaminomethylidene)-L-ornithine","Molecular Formula":"C15H23N5O4","SMILES":"N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O","InChI":"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1","InChIKey":"JXNRXNCCROJZFB-RYUDHWBXSA-N","Average Mass":337.38,"Monoisotopic Mass":337.175}
{"CAS":"7785-26-4","Substance Name":"(-)-alpha-Pinene","IUPAC Name":"(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene","Molecular Formula":"C10H16","SMILES":"CC1=CC[C@H]2C[C@@H]1C2(C)C","InChI":"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1","InChIKey":"GRWFGVWFFZKLTI-IUCAKERBSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"37762-06-4","Substance Name":"Zaprinast","IUPAC Name":"5-(2-Propoxyphenyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one","Molecular Formula":"C13H13N5O2","SMILES":"CCCOC1=CC=CC=C1C1=NC2=C(N=NN2)C(=O)N1","InChI":"InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)","InChIKey":"REZGGXNDEMKIQB-UHFFFAOYSA-N","Average Mass":271.28,"Monoisotopic Mass":271.10692}
{"CAS":"101-81-5","Substance Name":"Diphenylmethane","IUPAC Name":"1,1'-Methylenedibenzene","Molecular Formula":"C13H12","SMILES":"C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2","InChIKey":"CZZYITDELCSZES-UHFFFAOYSA-N","Average Mass":168.239,"Monoisotopic Mass":168.0939}
{"CAS":"106-32-1","Substance Name":"Ethyl octanoate","IUPAC Name":"Ethyl octanoate","Molecular Formula":"C10H20O2","SMILES":"CCCCCCCC(=O)OCC","InChI":"InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3","InChIKey":"YYZUSRORWSJGET-UHFFFAOYSA-N","Average Mass":172.268,"Monoisotopic Mass":172.14633}
{"CAS":"101345-71-5","Substance Name":"Brifentanil","IUPAC Name":"N-{(3R,4S)-1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl}-N-(2-fluorophenyl)-2-methoxyacetamide","Molecular Formula":"C20H29FN6O3","SMILES":"CCN1N=NN(CCN2CC[C@@H]([C@H](C)C2)N(C(=O)COC)C2=CC=CC=C2F)C1=O","InChI":"InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1","InChIKey":"KKMGCTVJCQYQPV-WBVHZDCISA-N","Average Mass":420.489,"Monoisotopic Mass":420.22852}
{"CAS":"10294-52-7","Substance Name":"Iron chromate (Fe2(CrO4)3)","Molecular Formula":"Cr3Fe2O12","SMILES":"[Fe+3].[Fe+3].[O-][Cr]([O-])(=O)=O.[O-][Cr]([O-])(=O)=O.[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/3Cr.2Fe.12O/q;;;2*+3;;;;;;;6*-1","InChIKey":"OXLBLZDGMWMXSM-UHFFFAOYSA-N","Average Mass":459.666,"Monoisotopic Mass":459.63036}
{"CAS":"3183-72-0","Substance Name":"N-(3-Carboxypropyl)glutamine","Molecular Formula":"C9H16N2O5","SMILES":"NC(CCC(=O)NCCCC(O)=O)C(O)=O","InChI":"InChI=1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)","InChIKey":"MKYPKZSGLSOGLL-UHFFFAOYNA-N","Average Mass":232.236,"Monoisotopic Mass":232.10592}
{"CAS":"1198300-79-6","Substance Name":"Cerdulatinib","IUPAC Name":"4-(Cyclopropylamino)-2-{4-[4-(ethanesulfonyl)piperazin-1-yl]anilino}pyrimidine-5-carboxamide","Molecular Formula":"C20H27N7O3S","SMILES":"CCS(=O)(=O)N1CCN(CC1)C1=CC=C(NC2=NC=C(C(N)=O)C(NC3CC3)=N2)C=C1","InChI":"InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)","InChIKey":"BGLPECHZZQDNCD-UHFFFAOYSA-N","Average Mass":445.54,"Monoisotopic Mass":445.18961}
{"CAS":"106-36-5","Substance Name":"Propyl propionate","IUPAC Name":"Propyl propanoate","Molecular Formula":"C6H12O2","SMILES":"CCCOC(=O)CC","InChI":"InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3","InChIKey":"MCSINKKTEDDPNK-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"1314-36-9","Substance Name":"Yttrium oxide (Y2O3)","Molecular Formula":"O3Y2","SMILES":"[O--].[O--].[O--].[Y+3].[Y+3]","InChI":"InChI=1S/3O.2Y/q3*-2;2*+3","InChIKey":"RUDFQVOCFDJEEF-UHFFFAOYSA-N","Average Mass":225.809,"Monoisotopic Mass":225.79642}
{"CAS":"112-05-0","Substance Name":"Nonanoic acid","IUPAC Name":"Nonanoic acid","Molecular Formula":"C9H18O2","SMILES":"CCCCCCCCC(O)=O","InChI":"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)","InChIKey":"FBUKVWPVBMHYJY-UHFFFAOYSA-N","Average Mass":158.241,"Monoisotopic Mass":158.13068}
{"CAS":"8063-07-8","Substance Name":"Kanamycin"}
{"CAS":"2740-52-5","Substance Name":"Anagestone","Molecular Formula":"C22H34O2","SMILES":"C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12","InChI":"InChI=1S/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,22-/m0/s1","InChIKey":"GAIHSQSRHYQICG-DACBVQKSSA-N","Average Mass":330.512,"Monoisotopic Mass":330.25588}
{"CAS":"59277-89-3","Substance Name":"Acyclovir","IUPAC Name":"2-Amino-9-[(2-hydroxyethoxy)methyl]-3,9-dihydro-6H-purin-6-one","Molecular Formula":"C8H11N5O3","SMILES":"NC1=NC(=O)C2=C(N1)N(COCCO)C=N2","InChI":"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)","InChIKey":"MKUXAQIIEYXACX-UHFFFAOYSA-N","Average Mass":225.208,"Monoisotopic Mass":225.08619}
{"CAS":"56-38-2","Substance Name":"Parathion","IUPAC Name":"O,O-Diethyl O-(4-nitrophenyl) phosphorothioate","Molecular Formula":"C10H14NO5PS","SMILES":"CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3","InChIKey":"LCCNCVORNKJIRZ-UHFFFAOYSA-N","Average Mass":291.26,"Monoisotopic Mass":291.03303}
{"CAS":"87151-85-7","Substance Name":"Spiradoline","IUPAC Name":"2-(3,4-Dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide","Molecular Formula":"C22H30Cl2N2O2","SMILES":"CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)CC1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1","InChIKey":"NYKCGQQJNVPOLU-ONTIZHBOSA-N","Average Mass":425.39,"Monoisotopic Mass":424.16843}
{"CAS":"123-91-1","Substance Name":"1,4-Dioxane","IUPAC Name":"1,4-Dioxane","Molecular Formula":"C4H8O2","SMILES":"C1COCCO1","InChI":"InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2","InChIKey":"RYHBNJHYFVUHQT-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"50875-10-0","Substance Name":"Arugosin C","IUPAC Name":"(1S,12aR)-6,8-Dihydroxy-1-(2-hydroxypropan-2-yl)-4-methyl-9-(3-methylbut-2-en-1-yl)-1,12a-dihydrobenzo[c]pyrano[2,3,4-jk][2]benzoxepin-7(2H)-one","Molecular Formula":"C25H28O6","SMILES":"[H][C@@]12OC3=C(C(O)=C(CC=C(C)C)C=C3)C(=O)C3=C(O)C=C(C)C(OC[C@@H]1C(C)(C)O)=C23","InChI":"InChI=1/C25H28O6/c1-12(2)6-7-14-8-9-17-19(21(14)27)22(28)18-16(26)10-13(3)23-20(18)24(31-17)15(11-30-23)25(4,5)29/h6,8-10,15,24,26-27,29H,7,11H2,1-5H3/t15-,24+/s2","InChIKey":"MYJGUMZTENHAAQ-MJUGSEIKNA-N","Average Mass":424.493,"Monoisotopic Mass":424.18859}
{"CAS":"14371-10-9","Substance Name":"(2E)-3-Phenylprop-2-enal","IUPAC Name":"(2E)-3-Phenylprop-2-enal","Molecular Formula":"C9H8O","SMILES":"O=C\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+","InChIKey":"KJPRLNWUNMBNBZ-QPJJXVBHSA-N","Average Mass":132.162,"Monoisotopic Mass":132.05751}
{"CAS":"98-56-6","Substance Name":"1-Chloro-4-(trifluoromethyl)benzene","IUPAC Name":"1-Chloro-4-(trifluoromethyl)benzene","Molecular Formula":"C7H4ClF3","SMILES":"FC(F)(F)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H","InChIKey":"QULYNCCPRWKEMF-UHFFFAOYSA-N","Average Mass":180.55,"Monoisotopic Mass":179.99536}
{"CAS":"137-16-6","Substance Name":"Glycine, N-methyl-N-(1-oxododecyl)-, sodium salt","IUPAC Name":"Sodium [dodecanoyl(methyl)amino]acetate","Molecular Formula":"C15H28NNaO3","SMILES":"[Na+].CCCCCCCCCCCC(=O)N(C)CC([O-])=O","InChI":"InChI=1S/C15H29NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19;/h3-13H2,1-2H3,(H,18,19);/q;+1/p-1","InChIKey":"KSAVQLQVUXSOCR-UHFFFAOYSA-M","Average Mass":293.383,"Monoisotopic Mass":293.19669}
{"CAS":"4966-28-3","Substance Name":"1-(2-Methyl-1H-indol-3-yl)propan-2-amine","Molecular Formula":"C12H16N2","SMILES":"CC(N)CC1=C(C)NC2=C1C=CC=C2","InChI":"InChI=1/C12H16N2/c1-8(13)7-11-9(2)14-12-6-4-3-5-10(11)12/h3-6,8,14H,7,13H2,1-2H3","InChIKey":"AXZQFXRPULJFQK-UHFFFAOYNA-N","Average Mass":188.274,"Monoisotopic Mass":188.13135}
{"CAS":"61825-98-7","Substance Name":"Imperialin","Molecular Formula":"C27H43NO3","SMILES":"C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O","InChI":"InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1","InChIKey":"IQDIERHFZVCNRZ-LRCDAWNTSA-N","Average Mass":429.645,"Monoisotopic Mass":429.32429}
{"CAS":"181629-93-6","Substance Name":"SB 228357","IUPAC Name":"N-[3-Fluoro-5-(pyridin-3-yl)phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide","Molecular Formula":"C22H17F4N3O2","SMILES":"COC1=C(C=C2N(CCC2=C1)C(=O)NC1=CC(=CC(F)=C1)C1=CC=CN=C1)C(F)(F)F","InChI":"InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)","InChIKey":"RRJLJKRFFRZRAF-UHFFFAOYSA-N","Average Mass":431.391,"Monoisotopic Mass":431.12569}
{"CAS":"1632539-47-9","Substance Name":"1-(1-benzofuran-6-yl)-N-ethylpropan-2-amine","IUPAC Name":"1-(1-Benzofuran-6-yl)-N-ethylpropan-2-amine","Molecular Formula":"C13H17NO","SMILES":"CCNC(C)CC1=CC2=C(C=CO2)C=C1","InChI":"InChI=1/C13H17NO/c1-3-14-10(2)8-11-4-5-12-6-7-15-13(12)9-11/h4-7,9-10,14H,3,8H2,1-2H3","InChIKey":"MIRNYUKRRZFBOI-UHFFFAOYSA-N","Average Mass":203.285,"Monoisotopic Mass":203.13101}
{"CAS":"645-92-1","Substance Name":"1,3,5-Triazin-2(1H)-one, 4,6-diamino-","IUPAC Name":"4,6-Diamino-1,3,5-triazin-2(1H)-one","Molecular Formula":"C3H5N5O","SMILES":"NC1=NC(N)=NC(=O)N1","InChI":"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)","InChIKey":"MASBWURJQFFLOO-UHFFFAOYSA-N","Average Mass":127.107,"Monoisotopic Mass":127.04941}
{"CAS":"16903-35-8","Substance Name":"Tetrachloroauric acid","IUPAC Name":"Gold(3+) hydrogen chloride (1/1/4)","Molecular Formula":"AuCl4H","SMILES":"[H+].[Cl-].[Cl-].[Cl-].[Cl-].[Au+3]","InChI":"InChI=1S/Au.4ClH/h;4*1H/q+3;;;;/p-3","InChIKey":"VDLSFRRYNGEBEJ-UHFFFAOYSA-K","Average Mass":339.77,"Monoisotopic Mass":337.84981}
{"CAS":"1934-24-3","Substance Name":"Sodium 3-(5-hydroxy-3-methyl-1-phenylpyrazol-4-ylazo)-5-chloro-2-hydroxybenzenesulphonate","IUPAC Name":"Sodium 5-chloro-2-hydroxy-3-[(E)-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazenyl]benzene-1-sulfonate","Molecular Formula":"C16H12ClN4NaO5S","SMILES":"[Na+].CC1=NN(C(=O)C1\\N=N\\C1=C(O)C(=CC(Cl)=C1)S([O-])(=O)=O)C1=CC=CC=C1","InChI":"InChI=1S/C16H13ClN4O5S.Na/c1-9-14(16(23)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)22)27(24,25)26;/h2-8,14,22H,1H3,(H,24,25,26);/q;+1/p-1/b19-18+;","InChIKey":"IJXYCMDHQBXUJW-LTRPLHCISA-M","Average Mass":430.79,"Monoisotopic Mass":430.01146}
{"CAS":"1344-59-8","Substance Name":"Uranium oxide (U3O8)"}
{"CAS":"52468-60-7","Substance Name":"Flunarizine","IUPAC Name":"1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine","Molecular Formula":"C26H26F2N2","SMILES":"FC1=CC=C(C=C1)C(N1CCN(C\\C=C\\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+","InChIKey":"SMANXXCATUTDDT-QPJJXVBHSA-N","Average Mass":404.505,"Monoisotopic Mass":404.20641}
{"CAS":"NOCAS_866786","Substance Name":"2-{[(1a,10b-Dihydrodibenzo[a,e]cyclopropa[c][7]annulen-6(1H)-ylidene)amino]oxy}ethan-1-amine","IUPAC Name":"2-{[(1a,10b-Dihydrodibenzo[a,e]cyclopropa[c][7]annulen-6(1H)-ylidene)amino]oxy}ethan-1-amine","Molecular Formula":"C18H18N2O","SMILES":"NCCON=C1C2=CC=CC=C2C2CC2C2=CC=CC=C12","InChI":"InChI=1/C18H18N2O/c19-9-10-21-20-18-14-7-3-1-5-12(14)16-11-17(16)13-6-2-4-8-15(13)18/h1-8,16-17H,9-11,19H2","InChIKey":"ZJUNTBVPKYZTPD-UHFFFAOYSA-N","Average Mass":278.355,"Monoisotopic Mass":278.14191}
{"CAS":"62996-74-1","Substance Name":"Staurosporine","IUPAC Name":"(5S,6R,7R,9R)-6-Methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one","Molecular Formula":"C28H26N4O3","SMILES":"[H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O","InChI":"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1","InChIKey":"HKSZLNNOFSGOKW-FYTWVXJKSA-N","Average Mass":466.541,"Monoisotopic Mass":466.20049}
{"CAS":"467214-20-6","Substance Name":"((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-dimethylaminoethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo(16.3.1)docosa-4,6,10,18,21-pentaen-9-yl) carbamate","IUPAC Name":"(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[2-(Dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate","Molecular Formula":"C32H48N4O8","SMILES":"[H][C@@]1(C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\\C(C)=C\\C=C/[C@]([H])(OC)[C@@]([H])(OC(N)=O)\\C(C)=C\\[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C1)OC)C2=O","InChI":"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1","InChIKey":"KUFRQPKVAWMTJO-LMZWQJSESA-N","Average Mass":616.756,"Monoisotopic Mass":616.34722}
{"CAS":"3264-82-2","Substance Name":"Bis(acetylacetonato)nickel","IUPAC Name":"Bis(pentane-2,4-dionato-kappa~2~O~2~,O~4~)nickel","Molecular Formula":"C10H14NiO4","SMILES":"[Ni++].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/2C5H7O2.Ni/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2","InChIKey":"JBIMTYQVAYCSRC-UHFFFAOYSA-N","Average Mass":256.911,"Monoisotopic Mass":256.02455}
{"CAS":"192329-42-3","Substance Name":"Prinomastat","IUPAC Name":"(3S)-N-Hydroxy-2,2-dimethyl-4-{4-[(pyridin-4-yl)oxy]benzene-1-sulfonyl}thiomorpholine-3-carboxamide","Molecular Formula":"C18H21N3O5S2","SMILES":"CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)C1=CC=C(OC2=CC=NC=C2)C=C1","InChI":"InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1","InChIKey":"YKPYIPVDTNNYCN-INIZCTEOSA-N","Average Mass":423.5,"Monoisotopic Mass":423.09226}
{"CAS":"123018-47-3","Substance Name":"Atiprimod","IUPAC Name":"3-(8,8-Dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine","Molecular Formula":"C22H44N2","SMILES":"CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1","InChI":"InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3","InChIKey":"SERHTTSLBVGRBY-UHFFFAOYSA-N","Average Mass":336.608,"Monoisotopic Mass":336.35045}
{"CAS":"NOCAS_859238","Substance Name":"3-Methoxy-17-methylmorphinan","IUPAC Name":"3-Methoxy-17-methylmorphinan","Molecular Formula":"C18H25NO","SMILES":"[H]C12CC3=C(C=C(OC)C=C3)C3(CCCCC13)CCN2C","InChI":"InChI=1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3","InChIKey":"MKXZASYAUGDDCJ-UHFFFAOYSA-N","Average Mass":271.404,"Monoisotopic Mass":271.19361}
{"CAS":"143782-25-6","Substance Name":"2-(Trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)benzonitrile","IUPAC Name":"2-(Trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile","Molecular Formula":"C14H12F3N3OS","SMILES":"CN1C(=S)N(C(=O)C1(C)C)C1=CC(=C(C=C1)C#N)C(F)(F)F","InChI":"InChI=1S/C14H12F3N3OS/c1-13(2)11(21)20(12(22)19(13)3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3","InChIKey":"HLBUAKQNKJTEIU-UHFFFAOYSA-N","Average Mass":327.33,"Monoisotopic Mass":327.06532}
{"CAS":"16423-68-0","Substance Name":"FD&C Red 3","IUPAC Name":"Disodium 2',4',5',7'-tetraiodo-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthene]-3',6'-bis(olate)","Molecular Formula":"C20H6I4Na2O5","SMILES":"[Na+].[Na+].[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C(I)=C([O-])C(I)=C1","InChI":"InChI=1S/C20H8I4O5.2Na/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h1-6,25-26H;;/q;2*+1/p-2","InChIKey":"RAGZEDHHTPQLAI-UHFFFAOYSA-L","Average Mass":879.86,"Monoisotopic Mass":879.61894}
{"CAS":"937-14-4","Substance Name":"Benzenecarboperoxoic acid, 3-chloro-","IUPAC Name":"3-Chlorobenzene-1-carboperoxoic acid","Molecular Formula":"C7H5ClO3","SMILES":"OOC(=O)C1=CC=CC(Cl)=C1","InChI":"InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H","InChIKey":"NHQDETIJWKXCTC-UHFFFAOYSA-N","Average Mass":172.56,"Monoisotopic Mass":171.99272}
{"CAS":"7784-44-3","Substance Name":"Ammonium arsenate dibasic","IUPAC Name":"Diammonium hydrogen arsorate","Molecular Formula":"AsH9N2O4","SMILES":"[NH4+].[NH4+].O[As]([O-])([O-])=O","InChI":"InChI=1S/AsH3O4.2H3N/c2-1(3,4)5;;/h(H3,2,3,4,5);2*1H3","InChIKey":"XPVHUBFHKQQSDA-UHFFFAOYSA-N","Average Mass":176.004,"Monoisotopic Mass":175.97783}
{"CAS":"362512-40-1","Substance Name":"1-(2-Aminopropyl)-1H-indazol-6-ol","IUPAC Name":"1-(2-Aminopropyl)-1H-indazol-6-ol","Molecular Formula":"C10H13N3O","SMILES":"CC(N)CN1N=CC2=CC=C(O)C=C12","InChI":"InChI=1/C10H13N3O/c1-7(11)6-13-10-4-9(14)3-2-8(10)5-12-13/h2-5,7,14H,6,11H2,1H3","InChIKey":"WBYHTZYHAFNBKW-UHFFFAOYNA-N","Average Mass":191.234,"Monoisotopic Mass":191.10586}
{"CAS":"4097-89-6","Substance Name":"1,2-Ethanediamine, N,N-bis(2-aminoethyl)-","IUPAC Name":"N~1~,N~1~-Bis(2-aminoethyl)ethane-1,2-diamine","Molecular Formula":"C6H18N4","SMILES":"NCCN(CCN)CCN","InChI":"InChI=1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2","InChIKey":"MBYLVOKEDDQJDY-UHFFFAOYSA-N","Average Mass":146.238,"Monoisotopic Mass":146.15315}
{"CAS":"3069-42-9","Substance Name":"Octadecyltrimethoxysilane","IUPAC Name":"Trimethoxy(octadecyl)silane","Molecular Formula":"C21H46O3Si","SMILES":"CCCCCCCCCCCCCCCCCC[Si](OC)(OC)OC","InChI":"InChI=1S/C21H46O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22-2,23-3)24-4/h5-21H2,1-4H3","InChIKey":"SLYCYWCVSGPDFR-UHFFFAOYSA-N","Average Mass":374.681,"Monoisotopic Mass":374.32162}
{"CAS":"70356-09-1","Substance Name":"1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione","IUPAC Name":"1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione","Molecular Formula":"C20H22O3","SMILES":"COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C","InChI":"InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3","InChIKey":"XNEFYCZVKIDDMS-UHFFFAOYSA-N","Average Mass":310.393,"Monoisotopic Mass":310.1569}
{"CAS":"110-89-4","Substance Name":"Piperidine","IUPAC Name":"Piperidine","Molecular Formula":"C5H11N","SMILES":"C1CCNCC1","InChI":"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","InChIKey":"NQRYJNQNLNOLGT-UHFFFAOYSA-N","Average Mass":85.15,"Monoisotopic Mass":85.08915}
{"CAS":"478-84-2","Substance Name":"2-Bromo-LSD","IUPAC Name":"2-Bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C20H24BrN3O","SMILES":"[H][C@@]12CC3=C(Br)NC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N(CC)CC","InChI":"InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1","InChIKey":"VKRAXSZEDRWLAG-SJKOYZFVSA-N","Average Mass":402.336,"Monoisotopic Mass":401.11028}
{"CAS":"15460-68-1","Substance Name":"Phosphinate","IUPAC Name":"Phosphinate","Molecular Formula":"H2O2P","SMILES":"[H]P([H])([O-])=O","InChI":"InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1","InChIKey":"ACVYVLVWPXVTIT-UHFFFAOYSA-M","Average Mass":64.988,"Monoisotopic Mass":64.97979}
{"CAS":"7803-63-6","Substance Name":"Ammonium bisulfate","IUPAC Name":"Ammonium hydrogen sulfate","Molecular Formula":"H5NO4S","SMILES":"[NH4+].OS([O-])(=O)=O","InChI":"InChI=1S/H3N.H2O4S/c;1-5(2,3)4/h1H3;(H2,1,2,3,4)","InChIKey":"BIGPRXCJEDHCLP-UHFFFAOYSA-N","Average Mass":115.1,"Monoisotopic Mass":114.99393}
{"CAS":"335-76-2","Substance Name":"Perfluorodecanoic acid","IUPAC Name":"Nonadecafluorodecanoic acid","Molecular Formula":"C10HF19O2","SMILES":"OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)","InChIKey":"PCIUEQPBYFRTEM-UHFFFAOYSA-N","Average Mass":514.086,"Monoisotopic Mass":513.96731}
{"CAS":"814-93-7","Substance Name":"Lead(II) oxalate","Molecular Formula":"C2O4Pb","SMILES":"[Pb++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Pb/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"FCHAMWMIYDDXFS-UHFFFAOYSA-L","Average Mass":295.2,"Monoisotopic Mass":295.95631}
{"CAS":"20575-57-9","Substance Name":"Calycosin","IUPAC Name":"7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=C(O)C=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O","InChI":"InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3","InChIKey":"ZZAJQOPSWWVMBI-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"80226-00-2","Substance Name":"(-)-Enterodiol","IUPAC Name":"(2R,3R)-2,3-Bis[(3-hydroxyphenyl)methyl]butane-1,4-diol","Molecular Formula":"C18H22O4","SMILES":"OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC=CC(O)=C1","InChI":"InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1","InChIKey":"DWONJCNDULPHLV-HOTGVXAUSA-N","Average Mass":302.37,"Monoisotopic Mass":302.15181}
{"CAS":"22664-55-7","Substance Name":"Metipranolol","IUPAC Name":"4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenyl acetate","Molecular Formula":"C17H27NO4","SMILES":"CC(C)NCC(O)COC1=CC(C)=C(OC(C)=O)C(C)=C1C","InChI":"InChI=1/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3","InChIKey":"BQIPXWYNLPYNHW-UHFFFAOYSA-N","Average Mass":309.406,"Monoisotopic Mass":309.19401}
{"CAS":"552-30-7","Substance Name":"Trimellitic anhydride","IUPAC Name":"1,3-Dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid","Molecular Formula":"C9H4O5","SMILES":"OC(=O)C1=CC=C2C(=O)OC(=O)C2=C1","InChI":"InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)","InChIKey":"SRPWOOOHEPICQU-UHFFFAOYSA-N","Average Mass":192.126,"Monoisotopic Mass":192.00587}
{"CAS":"73376-38-2","Substance Name":"(+)-Allopumiliotoxin 267A","Molecular Formula":"C16H29NO2","SMILES":"[H][C@@]12CCCN1C\\C(=C/[C@H](C)CCCC)[C@@H](O)[C@]2(C)O","InChI":"InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/b13-10+/t12-,14+,15-,16-/m1/s1","InChIKey":"LWXKAVPXEDNHLL-VRUXTKGDSA-N","Average Mass":267.413,"Monoisotopic Mass":267.21983}
{"CAS":"35225-79-7","Substance Name":"(1E,4E)-1,5-Diphenyl-1,4-pentadien-3-one","IUPAC Name":"(1E,4E)-1,5-Diphenylpenta-1,4-dien-3-one","Molecular Formula":"C17H14O","SMILES":"O=C(\\C=C\\C1=CC=CC=C1)/C=C/C1=CC=CC=C1","InChI":"InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+","InChIKey":"WMKGGPCROCCUDY-PHEQNACWSA-N","Average Mass":234.298,"Monoisotopic Mass":234.10447}
{"CAS":"19179-78-3","Substance Name":"1-[Bis(2,6-dimethylphenyl)methoxy]-3-[(propan-2-yl)amino]propan-2-ol","IUPAC Name":"1-[Bis(2,6-dimethylphenyl)methoxy]-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C23H33NO2","SMILES":"CC(C)NCC(O)COC(C1=C(C)C=CC=C1C)C1=C(C)C=CC=C1C","InChI":"InChI=1S/C23H33NO2/c1-15(2)24-13-20(25)14-26-23(21-16(3)9-7-10-17(21)4)22-18(5)11-8-12-19(22)6/h7-12,15,20,23-25H,13-14H2,1-6H3","InChIKey":"NCDUZGLNHCZFNZ-UHFFFAOYSA-N","Average Mass":355.522,"Monoisotopic Mass":355.25113}
{"CAS":"26140-60-3","Substance Name":"Terphenyl","Molecular Formula":"C18H14","SMILES":"*C1=CC=CC=C1.C1=CC=C(C=C1)C1=CC=CC=C1 |c:3,5,7,9,11,16,18,t:1,14,m:0:11.12.7|","Average Mass":230.31,"Monoisotopic Mass":230.10955}
{"CAS":"7688-25-7","Substance Name":"Phosphine, 1,4-butanediylbis[diphenyl-","IUPAC Name":"(Butane-1,4-diyl)bis(diphenylphosphane)","Molecular Formula":"C28H28P2","SMILES":"C(CCP(C1=CC=CC=C1)C1=CC=CC=C1)CP(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C28H28P2/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2","InChIKey":"BCJVBDBJSMFBRW-UHFFFAOYSA-N","Average Mass":426.48,"Monoisotopic Mass":426.16663}
{"CAS":"13765-24-7","Substance Name":"Samarium fluoride (SmF3)","IUPAC Name":"Samarium(3+) trifluoride","Molecular Formula":"F3Sm","SMILES":"F[Sm](F)F","InChI":"InChI=1S/3FH.Sm/h3*1H;/q;;;+3/p-3","InChIKey":"OJIKOZJGHCVMDC-UHFFFAOYSA-K","Average Mass":207.36,"Monoisotopic Mass":208.91495}
{"CAS":"155547-95-8","Substance Name":"Zwittermicin A","Molecular Formula":"C13H28N6O8","SMILES":"NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(N)=O)C(N)=O","InChI":"InChI=1/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)","InChIKey":"FYIPKJHNWFVEIR-UHFFFAOYNA-N","Average Mass":396.401,"Monoisotopic Mass":396.19686}
{"CAS":"123-54-6","Substance Name":"2,4-Pentanedione","IUPAC Name":"Pentane-2,4-dione","Molecular Formula":"C5H8O2","SMILES":"CC(=O)CC(C)=O","InChI":"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","InChIKey":"YRKCREAYFQTBPV-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"917891-35-1","Substance Name":"9-Chloro-2-ethyl-1-methyl-3-(2,2,2-trifluoroethyl)-3H-pyrrolo(3,2-F)quinolin-7(6H)-one","Molecular Formula":"C16H14ClF3N2O","SMILES":"CCC1=C(C)C2=C(C=CC3=C2C(Cl)=CC(=O)N3)N1CC(F)(F)F","InChI":"InChI=1S/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23)","InChIKey":"OMXGOGXEWUCLFI-UHFFFAOYSA-N","Average Mass":342.75,"Monoisotopic Mass":342.07468}
{"CAS":"136817-59-9","Substance Name":"Delavirdine","IUPAC Name":"N-[2-(4-{3-[(Propan-2-yl)amino]pyridin-2-yl}piperazine-1-carbonyl)-1H-indol-5-yl]methanesulfonamide","Molecular Formula":"C22H28N6O3S","SMILES":"CC(C)NC1=CC=CN=C1N1CCN(CC1)C(=O)C1=CC2=CC(NS(C)(=O)=O)=CC=C2N1","InChI":"InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3","InChIKey":"WHBIGIKBNXZKFE-UHFFFAOYSA-N","Average Mass":456.57,"Monoisotopic Mass":456.19436}
{"CAS":"916591-02-1","Substance Name":"(4R,7S)-1-(2,4-Difluorophenyl)-N-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-4,7-methano-1H-indazole-3-carboxamide","Molecular Formula":"C19H21F2N3O","SMILES":"CC(C)(C)NC(=O)C1=NN(C2=C1[C@@H]1CC[C@H]2C1)C1=CC=C(F)C=C1F","InChI":"InChI=1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m1/s1","InChIKey":"NTPZXHMTJGOMCJ-MNOVXSKESA-N","Average Mass":345.394,"Monoisotopic Mass":345.16527}
{"CAS":"7783-79-1","Substance Name":"Hexafluoro-lambda~6~-selane","IUPAC Name":"Hexafluoro-lambda~6~-selane","Molecular Formula":"F6Se","SMILES":"F[Se](F)(F)(F)(F)F","InChI":"InChI=1S/F6Se/c1-7(2,3,4,5)6","InChIKey":"LMDVZDMBPZVAIV-UHFFFAOYSA-N","Average Mass":192.961,"Monoisotopic Mass":193.90694}
{"CAS":"108-05-4","Substance Name":"Vinyl acetate","IUPAC Name":"Ethenyl acetate","Molecular Formula":"C4H6O2","SMILES":"CC(=O)OC=C","InChI":"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3","InChIKey":"XTXRWKRVRITETP-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"23627-87-4","Substance Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl beta-D-galactopyranoside","Molecular Formula":"C21H20O11","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1","InChIKey":"JPUKWEQWGBDDQB-DTGCRPNFSA-N","Average Mass":448.38,"Monoisotopic Mass":448.10056}
{"CAS":"NOCAS_1018436","Substance Name":"RWJ-394674","IUPAC Name":"N,N-Diethyl-4-{(seqTrans)-phenyl[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl}benzamide","Molecular Formula":"C33H38N2O","SMILES":"CCN(CC)C(=O)C1=CC=C(C=C1)C(=C1/C[C@@H]2CC[C@H](C1)N2CCC1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C33H38N2O/c1-3-34(4-2)33(36)28-17-15-27(16-18-28)32(26-13-9-6-10-14-26)29-23-30-19-20-31(24-29)35(30)22-21-25-11-7-5-8-12-25/h5-18,30-31H,3-4,19-24H2,1-2H3/b32-29-/t30-,31+/m1/s1","InChIKey":"ZJOPBPNTQRUJNM-BPVGFELESA-N","Average Mass":478.68,"Monoisotopic Mass":478.29841}
{"CAS":"7784-36-3","Substance Name":"Arsenic pentafluoride","IUPAC Name":"Pentafluoro-lambda~5~-arsane","Molecular Formula":"AsF5","SMILES":"F[As](F)(F)(F)F","InChI":"InChI=1S/AsF5/c2-1(3,4,5)6","InChIKey":"YBGKQGSCGDNZIB-UHFFFAOYSA-N","Average Mass":169.91361,"Monoisotopic Mass":169.91361}
{"CAS":"6165-96-4","Substance Name":"1,3,5,7-Octatetrayne","IUPAC Name":"Octa-1,3,5,7-tetrayne","Molecular Formula":"C8H2","SMILES":"C#CC#CC#CC#C","InChI":"InChI=1S/C8H2/c1-3-5-7-8-6-4-2/h1-2H","InChIKey":"CDGAYCHXIBGGNI-UHFFFAOYSA-N","Average Mass":98.104,"Monoisotopic Mass":98.01565}
{"CAS":"771-99-3","Substance Name":"4-Phenylpiperidine","IUPAC Name":"4-Phenylpiperidine","Molecular Formula":"C11H15N","SMILES":"C1CC(CCN1)C1=CC=CC=C1","InChI":"InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2","InChIKey":"UTBULQCHEUWJNV-UHFFFAOYSA-N","Average Mass":161.248,"Monoisotopic Mass":161.12045}
{"CAS":"109028-10-6","Substance Name":"4-(4-Methyl-1-piperazinyl)-7-(trifluoromethyl)-pyrrolo[1,2-a]quinoxaline (2Z)-2-butenedioate (1:2)","IUPAC Name":"(2Z)-But-2-enedioic acid--4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline (2/1)","Molecular Formula":"C25H25F3N4O8","SMILES":"OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CN1CCN(CC1)C1=NC2=C(C=CC(=C2)C(F)(F)F)N2C=CC=C12","InChI":"InChI=1S/C17H17F3N4.2C4H4O4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16;2*5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-","InChIKey":"HTEVMLYDEWVIQE-SPIKMXEPSA-N","Average Mass":566.49,"Monoisotopic Mass":566.16245}
{"CAS":"85571-15-9","Substance Name":"3,5,8-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-deoxyhexopyranoside","IUPAC Name":"3,5,8-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-deoxyhexopyranoside","Molecular Formula":"C21H20O11","SMILES":"CC1OC(OC2=C(O)C3=C(C(O)=C2)C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O","InChI":"InChI=1/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3","InChIKey":"CIAXXTSXVCLEJK-UHFFFAOYSA-N","Average Mass":448.38,"Monoisotopic Mass":448.10056}
{"CAS":"13952-84-6","Substance Name":"2-Butanamine","IUPAC Name":"Butan-2-amine","Molecular Formula":"C4H11N","SMILES":"CCC(C)N","InChI":"InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3","InChIKey":"BHRZNVHARXXAHW-UHFFFAOYSA-N","Average Mass":73.139,"Monoisotopic Mass":73.08915}
{"CAS":"2921-88-2","Substance Name":"Chlorpyrifos","IUPAC Name":"O,O-Diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate","Molecular Formula":"C9H11Cl3NO3PS","SMILES":"CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl","InChI":"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3","InChIKey":"SBPBAQFWLVIOKP-UHFFFAOYSA-N","Average Mass":350.57,"Monoisotopic Mass":348.92629}
{"CAS":"NOCAS_860805","Substance Name":"N-(2-Methyl-2-sulfanylpropanoyl)cysteine","IUPAC Name":"N-(2-Methyl-2-sulfanylpropanoyl)cysteine","Molecular Formula":"C7H13NO3S2","SMILES":"CC(C)(S)C(=O)NC(CS)C(O)=O","InChI":"InChI=1/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)","InChIKey":"VUAFHZCUKUDDBC-UHFFFAOYSA-N","Average Mass":223.31,"Monoisotopic Mass":223.03369}
{"CAS":"10476-85-4","Substance Name":"Strontium chloride","IUPAC Name":"Strontium dichloride","Molecular Formula":"Cl2Sr","SMILES":"[Cl-].[Cl-].[Sr++]","InChI":"InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2","InChIKey":"AHBGXTDRMVNFER-UHFFFAOYSA-L","Average Mass":158.52,"Monoisotopic Mass":157.84332}
{"CAS":"99102-22-4","Substance Name":"stevensine","IUPAC Name":"4-(2-Amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydropyrrolo[2,3-c]azepin-8(1H)-one","Molecular Formula":"C11H9Br2N5O","SMILES":"NC1=NC=C(N1)C1=CCNC(=O)C2=C1C(Br)=C(Br)N2","InChI":"InChI=1S/C11H9Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h1,3,18H,2H2,(H,15,19)(H3,14,16,17)","InChIKey":"ZNIBKSGUBSYKLY-UHFFFAOYSA-N","Average Mass":387.035,"Monoisotopic Mass":384.91739}
{"CAS":"81-61-8","Substance Name":"Quinalizarin","IUPAC Name":"1,2,5,8-Tetrahydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O6","SMILES":"OC1=C(O)C2=C(C=C1)C(=O)C1=C(O)C=CC(O)=C1C2=O","InChI":"InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H","InChIKey":"VBHKTXLEJZIDJF-UHFFFAOYSA-N","Average Mass":272.212,"Monoisotopic Mass":272.03209}
{"CAS":"80-77-3","Substance Name":"Chlormezanone","IUPAC Name":"2-(4-Chlorophenyl)-3-methyl-1lambda~6~,3-thiazinane-1,1,4-trione","Molecular Formula":"C11H12ClNO3S","SMILES":"CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O","InChI":"InChI=1/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3","InChIKey":"WEQAYVWKMWHEJO-UHFFFAOYSA-N","Average Mass":273.73,"Monoisotopic Mass":273.02264}
{"CAS":"118290-27-0","Substance Name":"5,11-Dihydro-11-(((2-(2-((dipropylamino)methyl)-1-piperidinyl)ethyl)amino)carbonyl)-6H-pyrido(2,3-b)(1,4)-benzodiazepin-6-one methanesulfonate","IUPAC Name":"Methanesulfonic acid--N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-6-oxo-5,6-dihydro-11H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (1/1)","Molecular Formula":"C28H42N6O5S","SMILES":"CS(O)(=O)=O.CCCN(CCC)CC1CCCCN1CCNC(=O)N1C2=C(C=CC=C2)C(=O)NC2=CC=CN=C12","InChI":"InChI=1/C27H38N6O2.CH4O3S/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33;1-5(2,3)4/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34);1H3,(H,2,3,4)","InChIKey":"LBXOPAJGAXATCZ-UHFFFAOYSA-N","Average Mass":574.74,"Monoisotopic Mass":574.29374}
{"CAS":"41152-17-4","Substance Name":"N-[2-(Morpholin-4-yl)ethyl]-1-phenylpropan-2-amine","IUPAC Name":"N-[2-(Morpholin-4-yl)ethyl]-1-phenylpropan-2-amine","Molecular Formula":"C15H24N2O","SMILES":"CC(CC1=CC=CC=C1)NCCN1CCOCC1","InChI":"InChI=1/C15H24N2O/c1-14(13-15-5-3-2-4-6-15)16-7-8-17-9-11-18-12-10-17/h2-6,14,16H,7-13H2,1H3","InChIKey":"ISEKMORYCCULAL-UHFFFAOYSA-N","Average Mass":248.37,"Monoisotopic Mass":248.18886}
{"CAS":"3375-34-6","Substance Name":"Platinum (II) acetate","Molecular Formula":"C4H6O4Pt","SMILES":"[Pt++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Pt/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"QCSGLAMXZCLSJW-UHFFFAOYSA-L","Average Mass":313.172,"Monoisotopic Mass":312.9914}
{"CAS":"1137-99-1","Substance Name":"2-Hydroxyethyl terephthalate","IUPAC Name":"4-[(2-Hydroxyethoxy)carbonyl]benzoato","Molecular Formula":"C10H10O5","SMILES":"OCCOC(=O)C1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)","InChIKey":"BCBHDSLDGBIFIX-UHFFFAOYSA-N","Average Mass":210.185,"Monoisotopic Mass":210.05282}
{"CAS":"147402-53-7","Substance Name":"3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole","IUPAC Name":"3-Methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole","Molecular Formula":"C9H14N2O","SMILES":"CN1CCC[C@H]1C1=CC(C)=NO1","InChI":"InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1","InChIKey":"ILLGYRJAYAAAEW-QMMMGPOBSA-N","Average Mass":166.224,"Monoisotopic Mass":166.11061}
{"CAS":"916918-84-8","Substance Name":"Ansofaxine hydrochloride","Molecular Formula":"C24H32ClNO3","SMILES":"Cl.CN(C)CC(C1=CC=C(OC(=O)C2=CC=C(C)C=C2)C=C1)C1(O)CCCCC1","InChI":"InChI=1/C24H31NO3.ClH/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24;/h7-14,22,27H,4-6,15-17H2,1-3H3;1H","InChIKey":"BVWFJKQJRNSYCR-UHFFFAOYNA-N","Average Mass":417.97,"Monoisotopic Mass":417.20707}
{"CAS":"5961-99-9","Substance Name":"Thioflavin","IUPAC Name":"2-Phenyl-3,4-dihydro-2H-1-benzothiopyran","Molecular Formula":"C15H14S","SMILES":"C1CC2=C(SC1C1=CC=CC=C1)C=CC=C2","InChI":"InChI=1S/C15H14S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2","InChIKey":"NRYGFMAOIPXXBW-UHFFFAOYSA-N","Average Mass":226.34,"Monoisotopic Mass":226.08162}
{"CAS":"60719-84-8","Substance Name":"Amrinone","IUPAC Name":"5-Amino[3,4'-bipyridin]-6(1H)-one","Molecular Formula":"C10H9N3O","SMILES":"NC1=CC(=CNC1=O)C1=CC=NC=C1","InChI":"InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)","InChIKey":"RNLQIBCLLYYYFJ-UHFFFAOYSA-N","Average Mass":187.202,"Monoisotopic Mass":187.07456}
{"CAS":"1808258-21-0","Substance Name":"Calicheamicins"}
{"CAS":"14940-63-7","Substance Name":"Water-d1","IUPAC Name":"(O-~2~H_1_)Water","Molecular Formula":"HDO","SMILES":"O[2H]","InChI":"InChI=1S/H2O/h1H2/i/hD","InChIKey":"XLYOFNOQVPJJNP-DYCDLGHISA-N","Average Mass":19.021,"Monoisotopic Mass":19.01684}
{"CAS":"83841-55-8","Substance Name":"Neoconvalloside","IUPAC Name":"(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-3a,5a-Dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-7-{[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}o\nxan-2-yl]oxy}hexadecahydro-9aH-cyclopenta[a]phenanthrene-9a-carbaldehyde (non-preferred name)","Molecular Formula":"C34H50O16","SMILES":"[H][C@@]1(CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C1=CC(=O)OC1)O[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C34H50O16/c1-31-6-3-18-19(34(31,45)9-5-17(31)15-10-21(37)46-13-15)4-8-33(44)11-16(2-7-32(18,33)14-36)47-30-27(24(40)25(41)28(43)50-30)49-29-26(42)23(39)22(38)20(12-35)48-29/h10,14,16-20,22-30,35,38-45H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33-,34-/m0/s1","InChIKey":"QSARNYKHEUTBNG-MTHYCTICSA-N","Average Mass":714.758,"Monoisotopic Mass":714.30989}
{"CAS":"1314-68-7","Substance Name":"Dirhenium heptaoxide","IUPAC Name":"mu-Oxido[hexakis(oxido)]dirhenium","Molecular Formula":"O7Re2","SMILES":"O=[Re](=O)(=O)O[Re](=O)(=O)=O","InChI":"InChI=1S/7O.2Re","InChIKey":"NBGOSNNAAHDRLK-UHFFFAOYSA-N","Average Mass":484.407,"Monoisotopic Mass":485.8759}
{"CAS":"13583-21-6","Substance Name":"Norclostebol","IUPAC Name":"4-Chloro-17beta-hydroxyestr-4-en-3-one","Molecular Formula":"C18H25ClO2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(Cl)=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H25ClO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h10-12,14,16,21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1","InChIKey":"OZDDFAQVVGFDJP-YGRHGMIBSA-N","Average Mass":308.85,"Monoisotopic Mass":308.15431}
{"CAS":"123123-32-0","Substance Name":"Bullatacin","Molecular Formula":"C37H66O7","SMILES":"[H][C@@]1(CC[C@@H](O1)[C@@]1([H])CC[C@@H](O1)[C@@H](O)CCCCCCCCCC)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O","InChI":"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1","InChIKey":"MBABCNBNDNGODA-LUVUIASKSA-N","Average Mass":622.928,"Monoisotopic Mass":622.48085}
{"CAS":"4427-84-3","Substance Name":"cardanolide","IUPAC Name":"Cardanolide","Molecular Formula":"C23H36O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@H]1CC[C@@H]2[C@@H]1COC(=O)C1","InChI":"InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1","InChIKey":"AQARKTASOBROAE-OCYOQFCJSA-N","Average Mass":344.539,"Monoisotopic Mass":344.27153}
{"CAS":"55739-58-7","Substance Name":"(R,R)-Dipamp","Molecular Formula":"C28H28O2P2","SMILES":"COC1=CC=CC=C1[P@](CC[P@](C1=CC=CC=C1)C1=CC=CC=C1OC)C1=CC=CC=C1","InChI":"InChI=1/C28H28O2P2/c1-29-25-17-9-11-19-27(25)31(23-13-5-3-6-14-23)21-22-32(24-15-7-4-8-16-24)28-20-12-10-18-26(28)30-2/h3-20H,21-22H2,1-2H3/t31-,32-/s2","InChIKey":"QKZWXPLBVCKXNQ-GPHMJDBDNA-N","Average Mass":458.478,"Monoisotopic Mass":458.15645}
{"CAS":"86-81-7","Substance Name":"Benzaldehyde, 3,4,5-trimethoxy-","IUPAC Name":"3,4,5-Trimethoxybenzaldehyde","Molecular Formula":"C10H12O4","SMILES":"COC1=CC(C=O)=CC(OC)=C1OC","InChI":"InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3","InChIKey":"OPHQOIGEOHXOGX-UHFFFAOYSA-N","Average Mass":196.202,"Monoisotopic Mass":196.07356}
{"CAS":"20493-56-5","Substance Name":"Curzerenone","IUPAC Name":"(5R,6R)-6-Ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-6,7-dihydro-1-benzofuran-4(5H)-one","Molecular Formula":"C15H18O2","SMILES":"CC(=C)[C@H]1C(=O)C2=C(C[C@]1(C)C=C)OC=C2C","InChI":"InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1","InChIKey":"ZVMJXSJCBLRAPD-ZFWWWQNUSA-N","Average Mass":230.307,"Monoisotopic Mass":230.13068}
{"CAS":"498-45-3","Substance Name":"Scopine","Molecular Formula":"C8H13NO2","SMILES":"CN1[C@H]2C[C@H](O)C[C@@H]1[C@H]1O[C@@H]21","InChI":"InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8+","InChIKey":"FIMXSEMBHGTNKT-RZVDLVGDSA-N","Average Mass":155.197,"Monoisotopic Mass":155.09463}
{"CAS":"3257-28-1","Substance Name":"1-Naphthalenesulfonic acid, 6-[(2,4-dimethyl-6-sulfophenyl)azo]-5-hydroxy-, disodium salt","IUPAC Name":"Disodium 6-[(2,4-dimethyl-6-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate","Molecular Formula":"C18H14N2Na2O7S2","SMILES":"[Na+].[Na+].CC1=CC(C)=C(N=NC2=CC=C3C(C=CC=C3S([O-])(=O)=O)=C2O)C(=C1)S([O-])(=O)=O","InChI":"InChI=1S/C18H16N2O7S2.2Na/c1-10-8-11(2)17(16(9-10)29(25,26)27)20-19-14-7-6-12-13(18(14)21)4-3-5-15(12)28(22,23)24;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2","InChIKey":"UEUGTXFKMNWFRE-UHFFFAOYSA-L","Average Mass":480.42,"Monoisotopic Mass":480.00378}
{"CAS":"113507-06-5","Substance Name":"Moxidectin","IUPAC Name":"[2'R,2a(3)E,4E,4'E,5'S,6R,6'S,8E,11R,15S,17aR,20R,20aR,20bS]-20,20b-Dihydroxy-4'-(methoxyimino)-5',6,8,19-tetramethyl-6'-[(2E)-4-methylpent-2-en-2-yl]-6,7,10,11,14,15,17a,20,20a,20b-decahydro-2H,17H-s\npiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-oxan]-17-one","Molecular Formula":"C37H53NO8","SMILES":"CO\\N=C1/C[C@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]([C@H]1C)C(\\C)=C\\C(C)C","InChI":"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1","InChIKey":"YZBLFMPOMVTDJY-LSGXYNIPSA-N","Average Mass":639.83,"Monoisotopic Mass":639.37712}
{"CAS":"108-80-5","Substance Name":"Cyanuric acid","IUPAC Name":"1,3,5-Triazine-2,4,6-triol","Molecular Formula":"C3H3N3O3","SMILES":"OC1=NC(O)=NC(O)=N1","InChI":"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","InChIKey":"ZFSLODLOARCGLH-UHFFFAOYSA-N","Average Mass":129.075,"Monoisotopic Mass":129.01744}
{"CAS":"5521-31-3","Substance Name":"C.I. Pigment Red 179","IUPAC Name":"2,9-Dimethylisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone","Molecular Formula":"C26H14N2O4","SMILES":"CN1C(=O)C2=CC=C3C4=C5C(=CC=C6C(=O)N(C)C(=O)C(C=C4)=C56)C4=C3C2=C(C=C4)C1=O","InChI":"InChI=1S/C26H14N2O4/c1-27-23(29)15-7-3-11-13-5-9-17-22-18(26(32)28(2)25(17)31)10-6-14(20(13)22)12-4-8-16(24(27)30)21(15)19(11)12/h3-10H,1-2H3","InChIKey":"PJQYNUFEEZFYIS-UHFFFAOYSA-N","Average Mass":418.408,"Monoisotopic Mass":418.09536}
{"CAS":"10102-44-0","Substance Name":"Nitrogen dioxide","IUPAC Name":"Nitrosooxidanyl","Molecular Formula":"NO2","SMILES":"[O]N=O","InChI":"InChI=1S/NO2/c2-1-3","InChIKey":"JCXJVPUVTGWSNB-UHFFFAOYSA-N","Average Mass":46.005,"Monoisotopic Mass":45.9929}
{"CAS":"77-03-2","Substance Name":"3,3-Diethyl-2,4-dioxopiperidine","IUPAC Name":"3,3-Diethylpiperidine-2,4-dione","Molecular Formula":"C9H15NO2","SMILES":"CCC1(CC)C(=O)CCNC1=O","InChI":"InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)","InChIKey":"RGEVWUKXWFOAID-UHFFFAOYSA-N","Average Mass":169.224,"Monoisotopic Mass":169.11028}
{"CAS":"2314-97-8","Substance Name":"Trifluoroiodomethane","IUPAC Name":"Trifluoro(iodo)methane","Molecular Formula":"CF3I","SMILES":"FC(F)(F)I","InChI":"InChI=1S/CF3I/c2-1(3,4)5","InChIKey":"VPAYJEUHKVESSD-UHFFFAOYSA-N","Average Mass":195.911,"Monoisotopic Mass":195.89968}
{"CAS":"107-35-7","Substance Name":"l-Taurine","IUPAC Name":"2-Aminoethane-1-sulfonic acid","Molecular Formula":"C2H7NO3S","SMILES":"NCCS(O)(=O)=O","InChI":"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","InChIKey":"XOAAWQZATWQOTB-UHFFFAOYSA-N","Average Mass":125.14,"Monoisotopic Mass":125.01466}
{"CAS":"14521-18-7","Substance Name":"Ruthenium fluoride (RuF5)","Molecular Formula":"F5Ru","SMILES":"[F-].[F-].[F-].[F-].[F-].[Ru+5]","InChI":"InChI=1S/5FH.Ru/h5*1H;/q;;;;;+5/p-5","InChIKey":"IUSPGFXRAJDYRG-UHFFFAOYSA-I","Average Mass":196.06,"Monoisotopic Mass":196.89636}
{"CAS":"290-67-5","Substance Name":"1,4-Dioxin","IUPAC Name":"1,4-Dioxine","Molecular Formula":"C4H4O2","SMILES":"O1C=COC=C1","InChI":"InChI=1S/C4H4O2/c1-2-6-4-3-5-1/h1-4H","InChIKey":"KVGZZAHHUNAVKZ-UHFFFAOYSA-N","Average Mass":84.074,"Monoisotopic Mass":84.02113}
{"CAS":"111841-85-1","Substance Name":"Abecarnil","IUPAC Name":"Propan-2-yl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate","Molecular Formula":"C24H24N2O4","SMILES":"COCC1=C2C(NC3=C2C=C(OCC2=CC=CC=C2)C=C3)=CN=C1C(=O)OC(C)C","InChI":"InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3","InChIKey":"RLFKILXOLJVUNF-UHFFFAOYSA-N","Average Mass":404.466,"Monoisotopic Mass":404.17361}
{"CAS":"874450-44-9","Substance Name":"5-(Morpholin-4-yl)-N-[4-(pyridin-3-yl)phenyl]pentanamide","IUPAC Name":"5-(Morpholin-4-yl)-N-[4-(pyridin-3-yl)phenyl]pentanamide","Molecular Formula":"C20H25N3O2","SMILES":"O=C(CCCCN1CCOCC1)NC1=CC=C(C=C1)C1=CN=CC=C1","InChI":"InChI=1S/C20H25N3O2/c24-20(5-1-2-11-23-12-14-25-15-13-23)22-19-8-6-17(7-9-19)18-4-3-10-21-16-18/h3-4,6-10,16H,1-2,5,11-15H2,(H,22,24)","InChIKey":"XCHIZTUBUXZESJ-UHFFFAOYSA-N","Average Mass":339.439,"Monoisotopic Mass":339.19468}
{"CAS":"527-60-6","Substance Name":"2,4,6-Trimethylphenol","IUPAC Name":"2,4,6-Trimethylphenol","Molecular Formula":"C9H12O","SMILES":"CC1=CC(C)=C(O)C(C)=C1","InChI":"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3","InChIKey":"BPRYUXCVCCNUFE-UHFFFAOYSA-N","Average Mass":136.194,"Monoisotopic Mass":136.08882}
{"CAS":"75-56-9","Substance Name":"(+/-)-1,2-Propylene oxide","IUPAC Name":"2-Methyloxirane","Molecular Formula":"C3H6O","SMILES":"CC1CO1","InChI":"InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3","InChIKey":"GOOHAUXETOMSMM-UHFFFAOYSA-N","Average Mass":58.08,"Monoisotopic Mass":58.04187}
{"CAS":"85801-02-1","Substance Name":"Indomethacin farnesil","IUPAC Name":"(2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate","Molecular Formula":"C34H40ClNO4","SMILES":"COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3/b24-11+,25-19+","InChIKey":"CFIGYZZVJNJVDQ-LMJOQDENSA-N","Average Mass":562.15,"Monoisotopic Mass":561.26459}
{"CAS":"118-92-3","Substance Name":"Anthranilic acid","IUPAC Name":"2-Aminobenzoic acid","Molecular Formula":"C7H7NO2","SMILES":"NC1=C(C=CC=C1)C(O)=O","InChI":"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","InChIKey":"RWZYAGGXGHYGMB-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"66791-46-6","Substance Name":"Estradiol 17beta-cyclooctylacetate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl cyclooctylacetate","Molecular Formula":"C28H40O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CC3CCCCCCC3)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C28H40O3/c1-28-16-15-23-22-12-10-21(29)18-20(22)9-11-24(23)25(28)13-14-26(28)31-27(30)17-19-7-5-3-2-4-6-8-19/h10,12,18-19,23-26,29H,2-9,11,13-17H2,1H3/t23-,24-,25+,26+,28+/m1/s1","InChIKey":"CZCGBAHDFURTGU-VMBLQBCYSA-N","Average Mass":424.625,"Monoisotopic Mass":424.29775}
{"CAS":"144-11-6","Substance Name":"Trihexyphenidyl","IUPAC Name":"1-Cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol","Molecular Formula":"C20H31NO","SMILES":"OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2","InChIKey":"HWHLPVGTWGOCJO-UHFFFAOYSA-N","Average Mass":301.474,"Monoisotopic Mass":301.24057}
{"CAS":"10124-37-5","Substance Name":"Nitric acid, calcium salt (2:1)","IUPAC Name":"Calcium dinitrate","Molecular Formula":"CaN2O6","SMILES":"[Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Ca.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"ZCCIPPOKBCJFDN-UHFFFAOYSA-N","Average Mass":164.086,"Monoisotopic Mass":163.93823}
{"CAS":"11115-82-5","Substance Name":"Enramycin","IUPAC Name":"N-[41-(4-Aminobutyl)-9,23-bis[(2-amino-4,5-dihydro-1H-imidazol-4-yl)methyl]-26-[3-(carbamoylamino)propyl]-14-(3,5-dichloro-4-hydroxyphenyl)-29,38-bis(1-hydroxyethyl)-17-(hydroxymethyl)-3,20,32,35,43-p\nentakis(4-hydroxyphenyl)-6,47-dimethyl-2,5,8,11,13,16,19,22,25,28,31,34,37,40,42,45-hexadecaoxo-1-oxa-4,7,10,12,15,18,21,24,27,30,33,36,39,41,44-pentadecaazacycloheptatetracontan-46-yl]-N~2~-(10-methy\nldodeca-2,4-dienoyl)-alpha-asparagine","Molecular Formula":"C107H138Cl2N26O31","SMILES":"CCC(C)CCCCC=CC=CC(=O)NC(CC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(C)NC(=O)C(CC2CNC(N)=N2)NC(=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC2CNC(N)=N2)NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)N(CCCCN)C(=O)C(NC1=O)C1=CC=C(O)C=C1)C(C)O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C(C)O)C1=CC=C(O)C=C1)C1=CC(Cl)=C(O)C(Cl)=C1)C1=CC=C(O)C=C1","InChI":"InChI=1/C107H138Cl2N26O31/c1-7-51(2)17-12-10-8-9-11-13-19-76(144)120-74(47-77(145)146)92(152)126-80-55(6)166-102(162)86(60-28-38-68(143)39-29-60)132-88(148)52(3)117-90(150)73(46-63-49-116-104(112)119-63)124-106(164)134-100(160)84(61-43-69(108)87(147)70(109)44-61)128-93(153)75(50-136)123-97(157)81(56-20-30-64(139)31-21-56)127-91(151)72(45-62-48-115-103(111)118-62)122-89(149)71(18-16-41-114-105(113)163)121-94(154)78(53(4)137)125-98(158)82(57-22-32-65(140)33-23-57)130-99(159)83(58-24-34-66(141)35-25-58)129-95(155)79(54(5)138)133-107(165)135(42-15-14-40-110)101(161)85(131-96(80)156)59-26-36-67(142)37-27-59/h9,11,13,19-39,43-44,51-55,62-63,71-75,78-86,136-143,147H,7-8,10,12,14-18,40-42,45-50,110H2,1-6H3,(H,117,150)(H,120,144)(H,121,154)(H,122,149)(H,123,157)(H,125,158)(H,126,152)(H,127,151)(H,128,153)(H,129,155)(H,130,159)(H,131,156)(H,132,148)(H,133,165)(H,145,146)(H3,111,115,118)(H3,112,116,119)(H3,113,114,163)(H2,124,134,160,164)","InChIKey":"QKXQEKZXVMLAMO-UHFFFAOYSA-N","Average Mass":2355.33,"Monoisotopic Mass":2352.93984}
{"CAS":"451-13-8","Substance Name":"2,5-Dihydroxybenzeneacetic acid","IUPAC Name":"(2,5-Dihydroxyphenyl)acetic acid","Molecular Formula":"C8H8O4","SMILES":"OC(=O)CC1=C(O)C=CC(O)=C1","InChI":"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)","InChIKey":"IGMNYECMUMZDDF-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"28434-00-6","Substance Name":"S-Bioallethrin","IUPAC Name":"(1S)-2-Methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C19H26O3","SMILES":"CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C","InChI":"InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1","InChIKey":"ZCVAOQKBXKSDMS-PVAVHDDUSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"3820-67-5","Substance Name":"Glafenine","IUPAC Name":"2,3-Dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate","Molecular Formula":"C19H17ClN2O4","SMILES":"OCC(O)COC(=O)C1=C(NC2=C3C=CC(Cl)=CC3=NC=C2)C=CC=C1","InChI":"InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)","InChIKey":"GWOFUCIGLDBNKM-UHFFFAOYSA-N","Average Mass":372.81,"Monoisotopic Mass":372.08769}
{"CAS":"28289-30-7","Substance Name":"alpha-Ethyl-4-methyl-1H-indole-3-ethanamine","IUPAC Name":"1-(4-Methyl-1H-indol-3-yl)butan-2-amine","Molecular Formula":"C13H18N2","SMILES":"CCC(N)CC1=CNC2=CC=CC(C)=C12","InChI":"InChI=1S/C13H18N2/c1-3-11(14)7-10-8-15-12-6-4-5-9(2)13(10)12/h4-6,8,11,15H,3,7,14H2,1-2H3","InChIKey":"XKHCIOVNXOVPIK-UHFFFAOYSA-N","Average Mass":202.301,"Monoisotopic Mass":202.147}
{"CAS":"13078-04-1","Substance Name":"(+/-)-Anabasine","IUPAC Name":"3-(Piperidin-2-yl)pyridine","Molecular Formula":"C10H14N2","SMILES":"C1CCC(NC1)C1=CC=CN=C1","InChI":"InChI=1/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2","InChIKey":"MTXSIJUGVMTTMU-UHFFFAOYSA-N","Average Mass":162.236,"Monoisotopic Mass":162.1157}
{"CAS":"52212-02-9","Substance Name":"Pipecuronium bromide","IUPAC Name":"3alpha,17beta-Bis(acetyloxy)-2beta,16beta-bis(4,4-dimethylpiperazin-4-ium-1-yl)-5alpha-androstane dibromide","Molecular Formula":"C35H62Br2N4O4","SMILES":"[Br-].[Br-].CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1","InChI":"InChI=1S/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1","InChIKey":"TXWBOBJCRVVBJF-YTGGZNJNSA-L","Average Mass":762.713,"Monoisotopic Mass":760.31378}
{"CAS":"478-01-3","Substance Name":"Nobiletin","IUPAC Name":"2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C21H22O8","SMILES":"COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC","InChI":"InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3","InChIKey":"MRIAQLRQZPPODS-UHFFFAOYSA-N","Average Mass":402.399,"Monoisotopic Mass":402.13147}
{"CAS":"13709-45-0","Substance Name":"Promethium fluoride (PmF3)","Molecular Formula":"F3Pm","SMILES":"F[Pm](F)F","InChI":"InChI=1S/3FH.Pm/h3*1H;/q;;;+3/p-3","InChIKey":"GBTXURQYFJSURZ-UHFFFAOYSA-K","Average Mass":201.995,"Monoisotopic Mass":201.995}
{"CAS":"1189131-53-0","Substance Name":"Balsaminol B","IUPAC Name":"(1S,4S,7S,10S,23R)-7-Methoxy-9alpha,10,14-trimethyl-8beta-4,9-cyclo-9,10-secocholesta-5,24-diene-1,19,23-triol","Molecular Formula":"C31H52O4","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](OC)C=C4[C@@]([H])(CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C)[C@H](C)C[C@@H](O)C=C(C)C","InChI":"InChI=1S/C31H52O4/c1-19(2)15-21(33)16-20(3)22-11-12-31(7)27-25(35-8)17-24-23(9-10-26(34)29(24,5)18-32)28(27,4)13-14-30(22,31)6/h15,17,20-23,25-27,32-34H,9-14,16,18H2,1-8H3/t20-,21+,22-,23-,25+,26+,27-,28+,29-,30-,31+/m1/s1","InChIKey":"XIQPIAMRFKEZPL-IQOYCCEYSA-N","Average Mass":488.753,"Monoisotopic Mass":488.38656}
{"CAS":"1383119-39-8","Substance Name":"2-Hydroxyisobutyryl-CoA","Molecular Formula":"C25H42N7O18P3S","SMILES":"[H][C@]1(O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)O)[C@@H](OP(O)(O)=O)[C@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,16-,17-,18+,22-/m1/s1","InChIKey":"FFVUICCDNWZCRC-ZSJPKINUSA-N","Average Mass":853.62,"Monoisotopic Mass":853.15199}
{"CAS":"56180-94-0","Substance Name":"Acarbose","IUPAC Name":"4,6-Dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose","Molecular Formula":"C25H43NO18","SMILES":"C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/t7-,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-/m1/s1","InChIKey":"CEMXHAPUFJOOSV-XGWNLRGSSA-N","Average Mass":645.608,"Monoisotopic Mass":645.24801}
{"CAS":"160135-92-2","Substance Name":"(6S)-Hexahydro-6-((alphaS)-alpha-mercaptohydrocinnamamido)-2,2-dimethyl-7-oxo-1H-azepine-1-acetic acid","Molecular Formula":"C19H26N2O4S","SMILES":"CC1(C)CCC[C@H](NC(=O)[C@@H](S)CC2=CC=CC=C2)C(=O)N1CC(O)=O","InChI":"InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1","InChIKey":"YRSVDSQRGBYVIY-GJZGRUSLSA-N","Average Mass":378.49,"Monoisotopic Mass":378.16133}
{"CAS":"1314-56-3","Substance Name":"Phosphorus oxide (P2O5)"}
{"CAS":"561-94-4","Substance Name":"Ergosine","IUPAC Name":"12'-Hydroxy-2'-methyl-5'alpha-(2-methylpropyl)-3',6',18-trioxoergotaman","Molecular Formula":"C30H37N5O5","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O","InChI":"InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1","InChIKey":"NESVMZOPWPCFAU-ZPRCMDFASA-N","Average Mass":547.656,"Monoisotopic Mass":547.27947}
{"CAS":"65141-46-0","Substance Name":"Nicorandil","IUPAC Name":"2-[(Pyridine-3-carbonyl)amino]ethyl nitrate","Molecular Formula":"C8H9N3O4","SMILES":"[O-][N+](=O)OCCNC(=O)C1=CN=CC=C1","InChI":"InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)","InChIKey":"LBHIOVVIQHSOQN-UHFFFAOYSA-N","Average Mass":211.177,"Monoisotopic Mass":211.05931}
{"CAS":"54663-47-7","Substance Name":"Diethylmethyl(2-((4-(p-(phenylthio)phenyl)-3H-1,5-benzodiazepin-2-yl)thio)ethyl)ammonium iodide","IUPAC Name":"N,N-Diethyl-N-methyl-2-({4-[4-(phenylsulfanyl)phenyl]-3H-1,5-benzodiazepin-2-yl}sulfanyl)ethan-1-aminium iodide","Molecular Formula":"C28H32IN3S2","SMILES":"[I-].CC[N+](C)(CC)CCSC1=NC2=C(C=CC=C2)N=C(C1)C1=CC=C(SC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C28H32N3S2.HI/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23;/h6-18H,4-5,19-21H2,1-3H3;1H/q+1;/p-1","InChIKey":"YTSPICCNZMNDQT-UHFFFAOYSA-M","Average Mass":601.61,"Monoisotopic Mass":601.10824}
{"CAS":"13160-06-0","Substance Name":"3-Pyridylnicotinamide","IUPAC Name":"N-(Pyridin-3-yl)pyridine-3-carboxamide","Molecular Formula":"C11H9N3O","SMILES":"O=C(NC1=CN=CC=C1)C1=CN=CC=C1","InChI":"InChI=1S/C11H9N3O/c15-11(9-3-1-5-12-7-9)14-10-4-2-6-13-8-10/h1-8H,(H,14,15)","InChIKey":"HMCAHAHCCWFPOF-UHFFFAOYSA-N","Average Mass":199.213,"Monoisotopic Mass":199.07456}
{"CAS":"100-50-5","Substance Name":"3-Cyclohexene-1-carboxaldehyde","IUPAC Name":"Cyclohex-3-ene-1-carbaldehyde","Molecular Formula":"C7H10O","SMILES":"O=CC1CCC=CC1","InChI":"InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2","InChIKey":"DCFDVJPDXYGCOK-UHFFFAOYSA-N","Average Mass":110.156,"Monoisotopic Mass":110.07317}
{"CAS":"490-83-5","Substance Name":"Dehydroascorbic acid","IUPAC Name":"(5R)-5-[(1S)-1,2-Dihydroxyethyl]oxolane-2,3,4-trione (non-preferred name)","Molecular Formula":"C6H6O6","SMILES":"[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO","InChI":"InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1","InChIKey":"SBJKKFFYIZUCET-JLAZNSOCSA-N","Average Mass":174.108,"Monoisotopic Mass":174.01644}
{"CAS":"1313-84-4","Substance Name":"Sodium sulfide nonahydrate","IUPAC Name":"mu-Sulfidodisodium--water (1/9)","Molecular Formula":"H18Na2O9S","SMILES":"O.O.O.O.O.O.O.O.O.[Na]S[Na]","InChI":"InChI=1S/2Na.9H2O.S/h;;9*1H2;","InChIKey":"UIINQVYGFKNSPA-UHFFFAOYSA-N","Average Mass":240.17,"Monoisotopic Mass":240.04669}
{"CAS":"12022-99-0","Substance Name":"Iron bisilicide","Molecular Formula":"FeSi2","SMILES":"[Si]#[Fe]#[Si]","InChI":"InChI=1S/Fe.2Si","InChIKey":"JRACIMOSEUMYIP-UHFFFAOYSA-N","Average Mass":112.015,"Monoisotopic Mass":111.88879}
{"CAS":"51022-69-6","Substance Name":"Amcinonide","IUPAC Name":"2-[(4'aS,4'bR,5'S,6'aS,6'bS,9'aR,10'aS,10'bS)-4'b-Fluoro-5'-hydroxy-4'a,6'a-dimethyl-2'-oxo-2',4'a,4'b,5',6',6'a,9'a,10',10'a,10'b,11',12'-dodecahydro-6'bH-spiro[cyclopentane-1,8'-naphtho[2',1':4,5]in\ndeno[1,2-d][1,3]dioxol]-6'b-yl]-2-oxoethyl acetate","Molecular Formula":"C28H35FO7","SMILES":"CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C","InChI":"InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1","InChIKey":"ILKJAFIWWBXGDU-MOGDOJJUSA-N","Average Mass":502.579,"Monoisotopic Mass":502.23668}
{"CAS":"504-78-9","Substance Name":"Thiazolidine","IUPAC Name":"1,3-Thiazolidine","Molecular Formula":"C3H7NS","SMILES":"C1CSCN1","InChI":"InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2","InChIKey":"OGYGFUAIIOPWQD-UHFFFAOYSA-N","Average Mass":89.16,"Monoisotopic Mass":89.02992}
{"CAS":"12136-56-0","Substance Name":"Lithium superoxide","Molecular Formula":"LiO2","SMILES":"[Li+][O-]=O","InChI":"InChI=1S/Li.O2/c;1-2","InChIKey":"ULGQIISCCLEOHQ-UHFFFAOYSA-N","Average Mass":38.94,"Monoisotopic Mass":39.00583}
{"CAS":"10022-66-9","Substance Name":"Potassium osmate dihydrate","IUPAC Name":"Potassium tetraoxidoosmate(2-)--water (2/1/2)","Molecular Formula":"H4K2O6Os","SMILES":"O.O.[K+].[K+].[O-][Os]([O-])(=O)=O","InChI":"InChI=1S/2K.2H2O.4O.Os/h;;2*1H2;;;;;/q2*+1;;;;;2*-1;","InChIKey":"DGODWNOPHMXOTR-UHFFFAOYSA-N","Average Mass":368.45,"Monoisotopic Mass":369.88968}
{"CAS":"23720-80-1","Substance Name":"Nardosinone","IUPAC Name":"(3aR,9R,9aR,9bS)-1,1,9,9a-Tetramethyl-1,3a,4,7,8,9,9a,9b-octahydro-5H-naphtho[2,1-c][1,2]dioxol-5-one","Molecular Formula":"C15H22O3","SMILES":"[H][C@@]12CC(=O)C3=CCC[C@@]([H])(C)[C@]3(C)[C@]1([H])C(C)(C)OO2","InChI":"InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1","InChIKey":"KXGHHSIMRWPVQM-JWFUOXDNSA-N","Average Mass":250.338,"Monoisotopic Mass":250.15689}
{"CAS":"143407-29-8","Substance Name":"Iodophenpropit","IUPAC Name":"3-(1H-Imidazol-5-yl)propyl N-{2-[4-(~125~I)iodophenyl]ethyl}carbamimidothioate","Molecular Formula":"C15H19[125I]N4S","SMILES":"[125I]C1=CC=C(CCNC(=N)SCCCC2=CN=CN2)C=C1","InChI":"InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)/i16-2","InChIKey":"UBHYDQAARZKHEZ-RFLHHMENSA-N","Average Mass":412.31,"Monoisotopic Mass":412.03767}
{"CAS":"53016-31-2","Substance Name":"Norelgestromin","IUPAC Name":"(1R,3aS,3bR,7E,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-7-(hydroxyimino)-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-ol (non-preferred name)","Molecular Formula":"C21H29NO2","SMILES":"CC[C@]12CC[C@H]3[C@@H](CCC4=C\\C(CC[C@H]34)=N\\O)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1","InChIKey":"ISHXLNHNDMZNMC-VTKCIJPMSA-N","Average Mass":327.468,"Monoisotopic Mass":327.21983}
{"CAS":"548-76-5","Substance Name":"Irigenin","IUPAC Name":"5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O8","SMILES":"COC1=CC(=CC(O)=C1OC)C1=COC2=C(C(O)=C(OC)C(O)=C2)C1=O","InChI":"InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3","InChIKey":"TUGWPJJTQNLKCL-UHFFFAOYSA-N","Average Mass":360.318,"Monoisotopic Mass":360.08452}
{"CAS":"65002-17-7","Substance Name":"Bucillamine","IUPAC Name":"N-(2-Methyl-2-sulfanylpropanoyl)-L-cysteine","Molecular Formula":"C7H13NO3S2","SMILES":"CC(C)(S)C(=O)N[C@@H](CS)C(O)=O","InChI":"InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1","InChIKey":"VUAFHZCUKUDDBC-BYPYZUCNSA-N","Average Mass":223.31,"Monoisotopic Mass":223.03369}
{"CAS":"2315-68-6","Substance Name":"Propyl benzoate","IUPAC Name":"Propyl benzoate","Molecular Formula":"C10H12O2","SMILES":"CCCOC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3","InChIKey":"UDEWPOVQBGFNGE-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"3282-30-2","Substance Name":"2,2-Dimethylpropanoyl chloride","IUPAC Name":"2,2-Dimethylpropanoyl chloride","Molecular Formula":"C5H9ClO","SMILES":"CC(C)(C)C(Cl)=O","InChI":"InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","InChIKey":"JVSFQJZRHXAUGT-UHFFFAOYSA-N","Average Mass":120.58,"Monoisotopic Mass":120.03419}
{"CAS":"220119-17-5","Substance Name":"Selamectin","IUPAC Name":"[2'R,2a(3)E,4E,5'S,6S,6'S,7S,8E,11R,15S,17aR,20Z,20aR,20bS]-6'-Cyclohexyl-20b-hydroxy-20-(hydroxyimino)-5',6,8,19-tetramethyl-17-oxo-6,10,11,14,15,17,17a,20,20a,20b-decahydro-2H,7H-spiro[11,15-methano\nfuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-oxan]-7-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside","Molecular Formula":"C43H63NO11","SMILES":"CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4\\C(=N/O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@@]2(CC[C@H](C)[C@H](O2)C2CCCCC2)C5)[C@]34O)O[C@@H](C)[C@@H]1O","InChI":"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1","InChIKey":"AFJYYKSVHJGXSN-XHKIUTQPSA-N","Average Mass":769.973,"Monoisotopic Mass":769.44011}
{"CAS":"2002-60-0","Substance Name":"6-Thiouric acid","IUPAC Name":"6-Sulfanylidene-7,9-dihydro-1H-purine-2,8(3H,6H)-dione","Molecular Formula":"C5H4N4O2S","SMILES":"O=C1NC2=C(N1)C(=S)NC(=O)N2","InChI":"InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)","InChIKey":"SXHQUGJSTGOXMD-UHFFFAOYSA-N","Average Mass":184.17,"Monoisotopic Mass":184.0055}
{"CAS":"151-83-7","Substance Name":"Methohexital","IUPAC Name":"5-(Hex-3-yn-2-yl)-1-methyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C14H18N2O3","SMILES":"CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O","InChI":"InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)","InChIKey":"NZXKDOXHBHYTKP-UHFFFAOYSA-N","Average Mass":262.309,"Monoisotopic Mass":262.13174}
{"CAS":"8056-92-6","Substance Name":"Ovulen"}
{"CAS":"14940-68-2","Substance Name":"Zircon"}
{"CAS":"4253-24-1","Substance Name":"Mellitic acid trianhydride","IUPAC Name":"Benzo[1,2-c:3,4-c':5,6-c'']trifuran-1,3,4,6,7,9-hexone","Molecular Formula":"C12O9","SMILES":"O=C1OC(=O)C2=C1C1=C(C(=O)OC1=O)C1=C2C(=O)OC1=O","InChI":"InChI=1S/C12O9/c13-7-1-2(8(14)19-7)4-6(12(18)21-11(4)17)5-3(1)9(15)20-10(5)16","InChIKey":"NNYHMCFMPHPHOQ-UHFFFAOYSA-N","Average Mass":288.123,"Monoisotopic Mass":287.95423}
{"CAS":"78-40-0","Substance Name":"Triethyl phosphate","IUPAC Name":"Triethyl phosphate","Molecular Formula":"C6H15O4P","SMILES":"CCOP(=O)(OCC)OCC","InChI":"InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChIKey":"DQWPFSLDHJDLRL-UHFFFAOYSA-N","Average Mass":182.156,"Monoisotopic Mass":182.0708}
{"CAS":"14860-49-2","Substance Name":"Clobutinol","IUPAC Name":"1-(4-Chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol","Molecular Formula":"C14H22ClNO","SMILES":"CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3","InChIKey":"KVHHQGIIZCJATJ-UHFFFAOYSA-N","Average Mass":255.79,"Monoisotopic Mass":255.13899}
{"CAS":"505-23-7","Substance Name":"1,3-Dithiane","IUPAC Name":"1,3-Dithiane","Molecular Formula":"C4H8S2","SMILES":"C1CSCSC1","InChI":"InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2","InChIKey":"WQADWIOXOXRPLN-UHFFFAOYSA-N","Average Mass":120.23,"Monoisotopic Mass":120.00674}
{"CAS":"57817-89-7","Substance Name":"Stevioside","IUPAC Name":"1-O-{13alpha-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl}-beta-D-glucopyranose","Molecular Formula":"C38H60O18","SMILES":"C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1","InChIKey":"UEDUENGHJMELGK-HYDKPPNVSA-N","Average Mass":804.88,"Monoisotopic Mass":804.37797}
{"CAS":"90730-96-4","Substance Name":"rel-2-[4-[(2S)-2-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid","IUPAC Name":"{4-[(2S)-2-{[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}propyl]phenoxy}acetic acid","Molecular Formula":"C19H22ClNO4","SMILES":"C[C@@H](CC1=CC=C(OCC(O)=O)C=C1)NC[C@@H](O)C1=CC=CC(Cl)=C1","InChI":"InChI=1/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/s2","InChIKey":"ZGGNJJJYUVRADP-KUWVVDADNA-N","Average Mass":363.84,"Monoisotopic Mass":363.12374}
{"CAS":"37816-19-6","Substance Name":"Retusin","IUPAC Name":"7,8-Dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O","InChI":"InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-16-11(14(12)18)6-7-13(17)15(16)19/h2-8,17,19H,1H3","InChIKey":"DLXIJJURUIXRFK-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"291-91-8","Substance Name":"1,3-Thiazepine","IUPAC Name":"1,3-Thiazepine","Molecular Formula":"C5H5NS","SMILES":"S1C=CC=CN=C1","InChI":"InChI=1S/C5H5NS/c1-2-4-7-5-6-3-1/h1-5H","InChIKey":"SIMIXFVGSWZJJV-UHFFFAOYSA-N","Average Mass":111.16,"Monoisotopic Mass":111.01427}
{"CAS":"12135-76-1","Substance Name":"Ammonium sulfide ((NH4)2S)","IUPAC Name":"Diammonium sulfide","Molecular Formula":"H8N2S","SMILES":"[NH4+].[NH4+].[S--]","InChI":"InChI=1S/2H3N.S/h2*1H3;/q;;-2/p+2","InChIKey":"UYJXRRSPUVSSMN-UHFFFAOYSA-P","Average Mass":68.14,"Monoisotopic Mass":68.04082}
{"CAS":"12279-90-2","Substance Name":"Tetraarsenic tetrasulfide","IUPAC Name":"2,4,6,8-Tetrathia-1,3,5,7-tetraarsatricyclo[3.3.0.0~3,7~]octane","Molecular Formula":"As4S4","SMILES":"S1[As]2S[As]3S[As]2S[As]13","InChI":"InChI=1S/As4S4/c5-1-2-7-3(5)4(6-1)8-2","InChIKey":"XPDICGYEJXYUDW-UHFFFAOYSA-N","Average Mass":427.93,"Monoisotopic Mass":427.57466}
{"CAS":"1750-12-5","Substance Name":"4-Amino-5-hydrazino-1,2,4-triazole-3-thiol","IUPAC Name":"(5E)-4-Amino-5-hydrazinylidene-4,5-dihydro-1H-1,2,4-triazole-3-thiol","Molecular Formula":"C2H6N6S","SMILES":"N\\N=C1/NN=C(S)N1N","InChI":"InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)","InChIKey":"RDIMQHBOTMWMJA-UHFFFAOYSA-N","Average Mass":146.17,"Monoisotopic Mass":146.03746}
{"CAS":"71-50-1","Substance Name":"Acetate","IUPAC Name":"Acetate","Molecular Formula":"C2H3O2","SMILES":"CC([O-])=O","InChI":"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1","InChIKey":"QTBSBXVTEAMEQO-UHFFFAOYSA-M","Average Mass":59.045,"Monoisotopic Mass":59.01385}
{"CAS":"118-56-9","Substance Name":"3,3,5-Trimethylcyclohexyl salicylate","IUPAC Name":"3,3,5-Trimethylcyclohexyl 2-hydroxybenzoate","Molecular Formula":"C16H22O3","SMILES":"CC1CC(CC(C)(C)C1)OC(=O)C1=C(O)C=CC=C1","InChI":"InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3","InChIKey":"WSSJONWNBBTCMG-UHFFFAOYSA-N","Average Mass":262.349,"Monoisotopic Mass":262.1569}
{"CAS":"51940-44-4","Substance Name":"Pipemidic acid","IUPAC Name":"8-Ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid","Molecular Formula":"C14H17N5O3","SMILES":"CCN1C=C(C(O)=O)C(=O)C2=C1N=C(N=C2)N1CCNCC1","InChI":"InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)","InChIKey":"JOHZPMXAZQZXHR-UHFFFAOYSA-N","Average Mass":303.322,"Monoisotopic Mass":303.13314}
{"CAS":"13774-85-1","Substance Name":"Xenon oxytetrafluoride","Molecular Formula":"F4OXe","SMILES":"F[Xe](F)(F)(F)=O","InChI":"InChI=1S/F4OXe/c1-6(2,3,4)5","InChIKey":"ONRYXFFHIXYZMZ-UHFFFAOYSA-N","Average Mass":223.286,"Monoisotopic Mass":223.89268}
{"CAS":"90357-06-5","Substance Name":"Bicalutamide","IUPAC Name":"N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzene-1-sulfonyl)-2-hydroxy-2-methylpropanamide","Molecular Formula":"C18H14F4N2O4S","SMILES":"CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F","InChI":"InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)","InChIKey":"LKJPYSCBVHEWIU-UHFFFAOYSA-N","Average Mass":430.37,"Monoisotopic Mass":430.06104}
{"CAS":"315-18-4","Substance Name":"Mexacarbate","IUPAC Name":"4-(Dimethylamino)-3,5-dimethylphenyl methylcarbamate","Molecular Formula":"C12H18N2O2","SMILES":"CNC(=O)OC1=CC(C)=C(N(C)C)C(C)=C1","InChI":"InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)","InChIKey":"YNEVBPNZHBAYOA-UHFFFAOYSA-N","Average Mass":222.288,"Monoisotopic Mass":222.13683}
{"CAS":"9003-27-4","Substance Name":"1-Propene, 2-methyl-, homopolymer"}
{"CAS":"156907-84-5","Substance Name":"OSU 6162 HYDROCHLORIDE","IUPAC Name":"(3S)-3-[3-(Methanesulfonyl)phenyl]-1-propylpiperidine--hydrogen chloride (1/1)","Molecular Formula":"C15H24ClNO2S","SMILES":"Cl.CCCN1CCC[C@H](C1)C1=CC(=CC=C1)S(C)(=O)=O","InChI":"InChI=1S/C15H23NO2S.ClH/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18;/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3;1H/t14-;/m1./s1","InChIKey":"LEMGVHZVBREXAD-PFEQFJNWSA-N","Average Mass":317.87,"Monoisotopic Mass":317.12163}
{"CAS":"7782-92-5","Substance Name":"Sodium amide (Na(NH2))","IUPAC Name":"Sodium azanide","Molecular Formula":"H2NNa","SMILES":"N[Na]","InChI":"InChI=1S/H2N.Na/h1H2;/q-1;+1","InChIKey":"ODZPKZBBUMBTMG-UHFFFAOYSA-N","Average Mass":39.013,"Monoisotopic Mass":39.00849}
{"CAS":"85441-61-8","Substance Name":"Quinapril","IUPAC Name":"(3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid","Molecular Formula":"C25H30N2O5","SMILES":"CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=C(C[C@H]1C(O)=O)C=CC=C2","InChI":"InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1","InChIKey":"JSDRRTOADPPCHY-HSQYWUDLSA-N","Average Mass":438.524,"Monoisotopic Mass":438.21547}
{"CAS":"796854-35-8","Substance Name":"(2R)-2-((S)-(2-Methoxyphenyl)-(1-naphthyl)methyl)-2-methyl-3-oxo-3-(4-(3-(trifluoromethyl)phenyl)-1-piperidyl)propanenitrile","Molecular Formula":"C34H31F3N2O2","SMILES":"COC1=CC=CC=C1[C@H](C1=CC=CC2=CC=CC=C12)C(C)(C#N)C(=O)N1CCC(CC1)C1=CC=CC(=C1)C(F)(F)F","InChI":"InChI=1S/C34H31F3N2O2/c1-33(22-38,32(40)39-19-17-23(18-20-39)25-11-7-12-26(21-25)34(35,36)37)31(29-14-5-6-16-30(29)41-2)28-15-8-10-24-9-3-4-13-27(24)28/h3-16,21,23,31H,17-20H2,1-2H3/t31-,33+/m0/s1","InChIKey":"JZPONCMNBSEYQW-CQTOTRCISA-N","Average Mass":556.629,"Monoisotopic Mass":556.23376}
{"CAS":"485800-26-8","Substance Name":"Mono-BOC-cystamine","Molecular Formula":"C9H20N2O2S2","SMILES":"CC(C)(C)OC(=O)NCCSSCCN","InChI":"InChI=1S/C9H20N2O2S2/c1-9(2,3)13-8(12)11-5-7-15-14-6-4-10/h4-7,10H2,1-3H3,(H,11,12)","InChIKey":"XGHNLHVZHBSTHO-UHFFFAOYSA-N","Average Mass":252.39,"Monoisotopic Mass":252.09662}
{"CAS":"17194-00-2","Substance Name":"Barium hydroxide","IUPAC Name":"Barium dihydroxide","Molecular Formula":"BaH2O2","SMILES":"[OH-].[OH-].[Ba++]","InChI":"InChI=1S/Ba.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"RQPZNWPYLFFXCP-UHFFFAOYSA-L","Average Mass":171.341,"Monoisotopic Mass":171.91073}
{"CAS":"24181-66-6","Substance Name":"(+)-Sibiricine","IUPAC Name":"(8'R)-8'-Hydroxy-6-methyl-7,8-dihydro-2H,2'H,6H-spiro[[1,3]dioxolo[4,5-g]isoquinoline-5,7'-indeno[4,5-d][1,3]dioxol]-6'(8'H)-one","Molecular Formula":"C20H17NO6","SMILES":"CN1CCC2=CC3=C(OCO3)C=C2C11[C@H](O)C2=C(C=CC3=C2OCO3)C1=O","InChI":"InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(26-8-25-14)7-12(10)20(21)18(22)11-2-3-13-17(27-9-24-13)16(11)19(20)23/h2-3,6-7,19,23H,4-5,8-9H2,1H3/t19-,20?/m1/s1","InChIKey":"BQZZTMXCHPNTCL-FIWHBWSRSA-N","Average Mass":367.357,"Monoisotopic Mass":367.10559}
{"CAS":"1344-48-5","Substance Name":"Mercury sulfide (HgS)","IUPAC Name":"Mercury sulfide","Molecular Formula":"HgS","SMILES":"[S--].[Hg++]","InChI":"InChI=1S/Hg.S/q+2;-2","InChIKey":"LGZXYFMMLRYXLK-UHFFFAOYSA-N","Average Mass":232.65,"Monoisotopic Mass":233.94271}
{"CAS":"144-75-2","Substance Name":"Adesulfone sodium","IUPAC Name":"Disodium {sulfonylbis[(4,1-phenylene)azanediyl]}dimethanesulfinate","Molecular Formula":"C14H14N2Na2O6S3","SMILES":"[Na+].[Na+].[O-]S(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS([O-])=O)C=C1","InChI":"InChI=1S/C14H16N2O6S3.2Na/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20;;/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20);;/q;2*+1/p-2","InChIKey":"AZBNFLZFSZDPQF-UHFFFAOYSA-L","Average Mass":448.43,"Monoisotopic Mass":447.98094}
{"CAS":"12172-67-7","Substance Name":"Actinolite"}
{"CAS":"386297-97-8","Substance Name":"DPA 713","IUPAC Name":"N,N-Diethyl-2-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide","Molecular Formula":"C21H26N4O2","SMILES":"CCN(CC)C(=O)CC1=C2N=C(C)C=C(C)N2N=C1C1=CC=C(OC)C=C1","InChI":"InChI=1S/C21H26N4O2/c1-6-24(7-2)19(26)13-18-20(16-8-10-17(27-5)11-9-16)23-25-15(4)12-14(3)22-21(18)25/h8-12H,6-7,13H2,1-5H3","InChIKey":"ILZWUAWCTNWSFZ-UHFFFAOYSA-N","Average Mass":366.465,"Monoisotopic Mass":366.20558}
{"CAS":"502-61-4","Substance Name":"alpha-Farnesene","IUPAC Name":"(3E,6E)-3,7,11-Trimethyldodeca-1,3,6,10-tetraene","Molecular Formula":"C15H24","SMILES":"CC(C)=CCC\\C(C)=C\\C\\C=C(/C)C=C","InChI":"InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+","InChIKey":"CXENHBSYCFFKJS-VDQVFBMKSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"NOCAS_861032","Substance Name":"3‐Amino‐3‐({1‐[(2,2,4,4‐tetramethylthietan‐3‐ yl)carbamoyl]ethyl}carbamoyl)propanoic acid","IUPAC Name":"alpha-Aspartyl-N-(2,2,4,4-tetramethylthietan-3-yl)alaninamide","Molecular Formula":"C14H25N3O4S","SMILES":"CC(NC(=O)C(N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C","InChI":"InChI=1/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)","InChIKey":"IVBOUFAWPCPFTQ-UHFFFAOYSA-N","Average Mass":331.43,"Monoisotopic Mass":331.15658}
{"CAS":"107736-98-1","Substance Name":"Umespirone","IUPAC Name":"3-Butyl-7-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone","Molecular Formula":"C28H40N4O5","SMILES":"CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(CC3)C3=CC=CC=C3OC)C(=O)C(C1=O)C2(C)C","InChI":"InChI=1/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3","InChIKey":"BXNRTMZZILHVNJ-UHFFFAOYSA-N","Average Mass":512.651,"Monoisotopic Mass":512.29987}
{"CAS":"10448-84-7","Substance Name":"Nitromifene","IUPAC Name":"1-(2-{4-[(Z)-1-(4-Methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy}ethyl)pyrrolidine","Molecular Formula":"C27H28N2O4","SMILES":"COC1=CC=C(C=C1)C(=C(/C1=CC=CC=C1)[N+]([O-])=O)\\C1=CC=C(OCCN2CCCC2)C=C1","InChI":"InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3/b27-26-","InChIKey":"MFKMXUFMHOCZHP-RQZHXJHFSA-N","Average Mass":444.531,"Monoisotopic Mass":444.20491}
{"CAS":"59-66-5","Substance Name":"Acetazolamide","IUPAC Name":"N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide","Molecular Formula":"C4H6N4O3S2","SMILES":"CC(=O)NC1=NN=C(S1)S(N)(=O)=O","InChI":"InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)","InChIKey":"BZKPWHYZMXOIDC-UHFFFAOYSA-N","Average Mass":222.24,"Monoisotopic Mass":221.98813}
{"CAS":"13445-60-8","Substance Name":"dl-Furfenorex"}
{"CAS":"220578-59-6","Substance Name":"Gemtuzumab ozogamicin"}
{"CAS":"578-68-7","Substance Name":"4-Aminoquinoline","IUPAC Name":"Quinolin-4-amine","Molecular Formula":"C9H8N2","SMILES":"NC1=CC=NC2=CC=CC=C12","InChI":"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)","InChIKey":"FQYRLEXKXQRZDH-UHFFFAOYSA-N","Average Mass":144.177,"Monoisotopic Mass":144.06875}
{"CAS":"790299-79-5","Substance Name":"4-[(4-Methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2(3H)-ylidene]amino}phenyl)benzamide","IUPAC Name":"4-[(4-Methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2(3H)-ylidene]amino}phenyl)benzamide","Molecular Formula":"C28H30N6OS","SMILES":"CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(N=C3NC(=CS3)C3=CN=CC=C3)=C(C)C=C2)CC1","InChI":"InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)","InChIKey":"WJEOLQLKVOPQFV-UHFFFAOYSA-N","Average Mass":498.65,"Monoisotopic Mass":498.22018}
{"CAS":"13907-45-4","Substance Name":"Chromate","IUPAC Name":"Tetraoxidochromate(2-)","Molecular Formula":"CrO4","SMILES":"[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.4O/q;;;2*-1","InChIKey":"ZCDOYSPFYFSLEW-UHFFFAOYSA-N","Average Mass":115.993,"Monoisotopic Mass":115.92126}
{"CAS":"39243-02-2","Substance Name":"Pyrazolam","Molecular Formula":"C16H12BrN5","SMILES":"CC1=NN=C2CN=C(C3=CC=CC=N3)C3=CC(Br)=CC=C3N12","InChIKey":"BGRWSFIQQPVEML-UHFFFAOYSA-N","Average Mass":354.211,"Monoisotopic Mass":353.02761}
{"CAS":"141-27-5","Substance Name":"(2E)-3,7-dimethylocta-2,6-dienal","IUPAC Name":"(2E)-3,7-Dimethylocta-2,6-dienal","Molecular Formula":"C10H16O","SMILES":"CC(C)=CCC\\C(C)=C\\C=O","InChI":"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+","InChIKey":"WTEVQBCEXWBHNA-JXMROGBWSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"27245-05-2","Substance Name":"1,1,1,2-Tetrafluoridedisulfane","IUPAC Name":"1,1,1,2-Tetrafluoro-1lambda~4~-disulfane","Molecular Formula":"F4S2","SMILES":"FSS(F)(F)F","InChI":"InChI=1S/F4S2/c1-5-6(2,3)4","InChIKey":"MKKRFYJAWNGNCJ-UHFFFAOYSA-N","Average Mass":140.11,"Monoisotopic Mass":139.93776}
{"CAS":"1302-93-8","Substance Name":"Mullite (Al6O5(SiO4)2)"}
{"CAS":"2627-73-8","Substance Name":"3-Deoxy-7-O-phosphonatohept-2-ulosonate","IUPAC Name":"3-Deoxy-7-O-phosphono-D-arabino-hept-2-ulosonic acid","Molecular Formula":"C7H13O10P","SMILES":"O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O","InChI":"InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1","InChIKey":"PJWIPEXIFFQAQZ-PUFIMZNGSA-N","Average Mass":288.145,"Monoisotopic Mass":288.02463}
{"CAS":"56246-31-2","Substance Name":"Pinpollitol","IUPAC Name":"(1R,2R,4R,5S)-3,6-Dimethoxycyclohexane-1,2,4,5-tetrol","Molecular Formula":"C8H16O6","SMILES":"COC1[C@@H](O)[C@@H](O)C(OC)[C@H](O)[C@H]1O","InChI":"InChI=1S/C8H16O6/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h3-12H,1-2H3/t3-,4-,5-,6+,7?,8?/m1/s1","InChIKey":"DYQWYDODKPTUPA-YNJOCIMMSA-N","Average Mass":208.21,"Monoisotopic Mass":208.09469}
{"CAS":"142632-32-4","Substance Name":"(+)-Calanolide A","IUPAC Name":"(10R,11S,12S)-12-Hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-2H,6H,10H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one","Molecular Formula":"C22H26O5","SMILES":"CCCC1=CC(=O)OC2=C3[C@@H](O)[C@H](C)[C@@H](C)OC3=C3C=CC(C)(C)OC3=C12","InChI":"InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1","InChIKey":"NIDRYBLTWYFCFV-FMTVUPSXSA-N","Average Mass":370.445,"Monoisotopic Mass":370.17802}
{"CAS":"514-61-4","Substance Name":"Normethandrone","IUPAC Name":"17beta-Hydroxy-17alpha-methylestr-4-en-3-one","Molecular Formula":"C19H28O2","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1","InChIKey":"ZXSWTMLNIIZPET-ZOFHRBRSSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"59-06-3","Substance Name":"Ethopabate","IUPAC Name":"Methyl 4-acetamido-2-ethoxybenzoate","Molecular Formula":"C12H15NO4","SMILES":"CCOC1=CC(NC(C)=O)=CC=C1C(=O)OC","InChI":"InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)","InChIKey":"GOVWOKSKFSBNGD-UHFFFAOYSA-N","Average Mass":237.255,"Monoisotopic Mass":237.10011}
{"CAS":"53-84-9","Substance Name":"Nadide","Molecular Formula":"C21H27N7O14P2","SMILES":"NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","InChIKey":"BAWFJGJZGIEFAR-NNYOXOHSSA-N","Average Mass":663.43,"Monoisotopic Mass":663.10912}
{"CAS":"12141-46-7","Substance Name":"Aluminum oxide silicate  (Al2O(SiO4))"}
{"CAS":"217178-62-6","Substance Name":"2',3'-Didehydro-2',3'-dideoxythymidine-5'-p-bromophenyl methoxy-L-alaninyl phosphate","IUPAC Name":"Methyl N-[(4-bromophenoxy){[(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,5-dihydrofuran-2-yl]methoxy}phosphoryl]-D-alaninate","Molecular Formula":"C20H23BrN3O8P","SMILES":"COC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@H](C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=C(Br)C=C1","InChI":"InChI=1S/C20H23BrN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,16+,17-,33?/m1/s1","InChIKey":"VPABMVYNSQRPBD-AOJMVMDXSA-N","Average Mass":544.295,"Monoisotopic Mass":543.04062}
{"CAS":"110-58-7","Substance Name":"Pentan-1-amine","IUPAC Name":"Pentan-1-amine","Molecular Formula":"C5H13N","SMILES":"CCCCCN","InChI":"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","InChIKey":"DPBLXKKOBLCELK-UHFFFAOYSA-N","Average Mass":87.166,"Monoisotopic Mass":87.1048}
{"CAS":"7173-62-8","Substance Name":"N-Oleyl-1,3-propanediamine","IUPAC Name":"N~1~-[(9Z)-Octadec-9-en-1-yl]propane-1,3-diamine","Molecular Formula":"C21H44N2","SMILES":"CCCCCCCC\\C=C/CCCCCCCCNCCCN","InChI":"InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9-","InChIKey":"TUFJPPAQOXUHRI-KTKRTIGZSA-N","Average Mass":324.597,"Monoisotopic Mass":324.35045}
{"CAS":"756-80-9","Substance Name":"O,O-Dimethyldithiophosphate","IUPAC Name":"O,O-Dimethyl hydrogen phosphorodithioate","Molecular Formula":"C2H7O2PS2","SMILES":"COP(S)(=S)OC","InChI":"InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7)","InChIKey":"CZGGKXNYNPJFAX-UHFFFAOYSA-N","Average Mass":158.17,"Monoisotopic Mass":157.96251}
{"CAS":"22888-70-6","Substance Name":"Silybin","IUPAC Name":"(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C25H22O10","SMILES":"COC1=C(O)C=CC(=C1)[C@H]1OC2=C(O[C@@H]1CO)C=CC(=C2)[C@H]1OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O","InChI":"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1","InChIKey":"SEBFKMXJBCUCAI-HKTJVKLFSA-N","Average Mass":482.441,"Monoisotopic Mass":482.1213}
{"CAS":"27958-09-4","Substance Name":"[(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate","IUPAC Name":"(2S,3R,4R)-4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate","Molecular Formula":"C14H19NO4","SMILES":"COC1=CC=C(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)C=C1","InChI":"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","InChIKey":"YKJYKKNCCRKFSL-BFHYXJOUSA-N","Average Mass":265.309,"Monoisotopic Mass":265.13141}
{"CAS":"291-88-3","Substance Name":"2H-1,3-Diazepine","IUPAC Name":"2H-1,3-Diazepine","Molecular Formula":"C5H6N2","SMILES":"C1N=CC=CC=N1","InChI":"InChI=1S/C5H6N2/c1-2-4-7-5-6-3-1/h1-4H,5H2","InChIKey":"MSRJJSCOWHWGGX-UHFFFAOYSA-N","Average Mass":94.117,"Monoisotopic Mass":94.0531}
{"CAS":"7789-78-8","Substance Name":"Calcium hydride (CaH2)","IUPAC Name":"Calcium dihydride","Molecular Formula":"CaH2","SMILES":"[H][Ca][H]","InChI":"InChI=1S/Ca.2H","InChIKey":"FAQLAUHZSGTTLN-UHFFFAOYSA-N","Average Mass":42.094,"Monoisotopic Mass":41.97824}
{"CAS":"15066-09-8","Substance Name":"4-Hydroxy-alpha-methyltryptamine","Molecular Formula":"C11H14N2O","SMILES":"CC(N)CC1=CNC2=CC=CC(O)=C12","InChI":"InChI=1/C11H14N2O/c1-7(12)5-8-6-13-9-3-2-4-10(14)11(8)9/h2-4,6-7,13-14H,5,12H2,1H3","InChIKey":"BYMNOLWNRCZVLJ-UHFFFAOYNA-N","Average Mass":190.246,"Monoisotopic Mass":190.11061}
{"CAS":"155701-61-4","Substance Name":"Etacstil","Molecular Formula":"C26H24O","SMILES":"CC\\C(=C(/C1=CC=CC=C1)C1=CC=C(\\C=C\\C(C)=O)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H24O/c1-3-25(22-10-6-4-7-11-22)26(23-12-8-5-9-13-23)24-18-16-21(17-19-24)15-14-20(2)27/h4-19H,3H2,1-2H3/b15-14+,26-25-","InChIKey":"GLUALLYVXDWULK-OXFZHYRCSA-N","Average Mass":352.477,"Monoisotopic Mass":352.18271}
{"CAS":"143621-35-6","Substance Name":"3-Aminopyridine-2-carboxaldehyde thiosemicarbazone","IUPAC Name":"(2E)-2-[(3-Aminopyridin-2-yl)methylidene]hydrazine-1-carbothioamide","Molecular Formula":"C7H9N5S","SMILES":"NC(=S)N\\N=C\\C1=NC=CC=C1N","InChI":"InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+","InChIKey":"XMYKNCNAZKMVQN-NYYWCZLTSA-N","Average Mass":195.24,"Monoisotopic Mass":195.05787}
{"CAS":"14040-11-0","Substance Name":"Hexacarbonyltungsten","IUPAC Name":"Hexacarbonyltungsten","Molecular Formula":"C6O6W","SMILES":"[O]#C[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O]","InChI":"InChI=1S/6CO.W/c6*1-2;","InChIKey":"FQNHWXHRAUXLFU-UHFFFAOYSA-N","Average Mass":351.9,"Monoisotopic Mass":351.92042}
{"CAS":"3599-32-4","Substance Name":"Indocyanine green","IUPAC Name":"Sodium 4-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonate","Molecular Formula":"C43H47N2NaO6S2","SMILES":"[Na+].CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS([O-])(=O)=O)C3=C(C4=CC=CC=C4C=C3)C2(C)C)N(CCCCS([O-])(=O)=O)C2=C1C1=CC=CC=C1C=C2","InChI":"InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1","InChIKey":"MOFVSTNWEDAEEK-UHFFFAOYSA-M","Average Mass":774.97,"Monoisotopic Mass":774.27732}
{"CAS":"495-99-8","Substance Name":"Hydroxystilbamidine","IUPAC Name":"4-[2-(4-Carbamimidoylphenyl)ethenyl]-3-hydroxybenzene-1-carboximidamide","Molecular Formula":"C16H16N4O","SMILES":"NC(=N)C1=CC=C(C=CC2=CC=C(C=C2O)C(N)=N)C=C1","InChI":"InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)","InChIKey":"TUESWZZJYCLFNL-UHFFFAOYSA-N","Average Mass":280.331,"Monoisotopic Mass":280.13241}
{"CAS":"81846-19-7","Substance Name":"Treprostinil","Molecular Formula":"C23H34O5","SMILES":"[H]O[C@@H](CCCCC)CC[C@H]1[C@H](O[H])C[C@]2([H])CC3=C(C[C@]12[H])C=CC=C3OCC(=O)O[H]","InChI":"InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1","InChIKey":"PAJMKGZZBBTTOY-ZFORQUDYSA-N","Average Mass":390.52,"Monoisotopic Mass":390.24062}
{"CAS":"69199-37-7","Substance Name":"Mugineic_acid","IUPAC Name":"4-(2-Carboxyazetidin-1-yl)-N-(3-carboxy-3-hydroxypropyl)threonine","Molecular Formula":"C12H20N2O8","SMILES":"OC(CN1CCC1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O","InChI":"InChI=1/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)","InChIKey":"GJRGEVKCJPPZIT-UHFFFAOYSA-N","Average Mass":320.298,"Monoisotopic Mass":320.12197}
{"CAS":"29725-50-6","Substance Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxyhexopyranoside","Molecular Formula":"C23H24O12","SMILES":"COC1=C(OC)C(O)=C2C(=O)C(OC3OC(C)C(O)C(O)C3O)=C(OC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3","InChIKey":"NVZCGVLCUJLTSA-UHFFFAOYSA-N","Average Mass":492.433,"Monoisotopic Mass":492.12678}
{"CAS":"13465-60-6","Substance Name":"Nitric acid, scandium(3+) salt (3:1)","IUPAC Name":"Scandium trinitrate","Molecular Formula":"N3O9Sc","SMILES":"[Sc+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/3NO3.Sc/c3*2-1(3)4;/q3*-1;+3","InChIKey":"DFCYEXJMCFQPPA-UHFFFAOYSA-N","Average Mass":230.968,"Monoisotopic Mass":230.91936}
{"CAS":"13674-87-8","Substance Name":"Tris(1,3-dichloro-2-propyl) phosphate","IUPAC Name":"Tris(1,3-dichloropropan-2-yl) phosphate","Molecular Formula":"C9H15Cl6O4P","SMILES":"ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl","InChI":"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2","InChIKey":"ASLWPAWFJZFCKF-UHFFFAOYSA-N","Average Mass":430.89,"Monoisotopic Mass":427.88391}
{"CAS":"50-29-3","Substance Name":"DDT","IUPAC Name":"1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-chlorobenzene)","Molecular Formula":"C14H9Cl5","SMILES":"ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl","InChI":"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H","InChIKey":"YVGGHNCTFXOJCH-UHFFFAOYSA-N","Average Mass":354.48,"Monoisotopic Mass":351.91469}
{"CAS":"849214-04-6","Substance Name":"3',5'-Cyclic GMP-AMP","Molecular Formula":"C20H24N10O13P2","SMILES":"NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@H]3[C@H]2O)O[C@H]([C@@H]4O)N2C=NC3=C2N=CN=C3N)C(=O)N1","InChI":"InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1","InChIKey":"RFCBNSCSPXMEBK-INFSMZHSSA-N","Average Mass":674.417,"Monoisotopic Mass":674.09996}
{"CAS":"78995-14-9","Substance Name":"Ohmefentanyl","IUPAC Name":"N-[1-(2-Hydroxy-2-phenylethyl)-3-methylpiperidin-4-yl]-N-phenylpropanamide","Molecular Formula":"C23H30N2O2","SMILES":"CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1C)C1=CC=CC=C1","InChI":"InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3","InChIKey":"FRPRNNRJTCONEC-UHFFFAOYSA-N","Average Mass":366.505,"Monoisotopic Mass":366.23073}
{"CAS":"34254-87-0","Substance Name":"Etazocine","Molecular Formula":"C18H27NO","SMILES":"[H]C1(CC)[C@]2(C)CC3=CC=C(O)C=C3[C@@]1(CC)CCN2C","InChI":"InChI=1S/C18H27NO/c1-5-16-17(3)12-13-7-8-14(20)11-15(13)18(16,6-2)9-10-19(17)4/h7-8,11,16,20H,5-6,9-10,12H2,1-4H3/t16?,17-,18+/m0/s1","InChIKey":"XIKFEYRNSCEUKR-UQJFVLDMSA-N","Average Mass":273.42,"Monoisotopic Mass":273.20926}
{"CAS":"879891-35-7","Substance Name":"1-[(4-Chloro-2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2(1H)-pyridinone","IUPAC Name":"1-[(4-Chloro-2-fluorophenyl)methyl]-5-(4-methoxyphenyl)pyridin-2(1H)-one","Molecular Formula":"C19H15ClFNO2","SMILES":"COC1=CC=C(C=C1)C1=CN(CC2=CC=C(Cl)C=C2F)C(=O)C=C1","InChI":"InChI=1S/C19H15ClFNO2/c1-24-17-7-3-13(4-8-17)14-5-9-19(23)22(11-14)12-15-2-6-16(20)10-18(15)21/h2-11H,12H2,1H3","InChIKey":"VLTLVMNNIVBONY-UHFFFAOYSA-N","Average Mass":343.78,"Monoisotopic Mass":343.07754}
{"CAS":"65400-85-3","Substance Name":"Ethyl 7-chloro-5-(o-fluorophenyl)-2,3-dihydro-1-(methylcarbamoyl)-2-oxo-1H-1,4-benzodiazepine-3-carboxylate","IUPAC Name":"Ethyl 7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate","Molecular Formula":"C20H17ClFN3O4","SMILES":"CCOC(=O)C1N=C(C2=C(F)C=CC=C2)C2=C(C=CC(Cl)=C2)N(C(=O)NC)C1=O","InChI":"InChI=1/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)","InChIKey":"PUJLIQLPZOZCOP-UHFFFAOYSA-N","Average Mass":417.82,"Monoisotopic Mass":417.08916}
{"CAS":"16175-92-1","Substance Name":"Benzilone","IUPAC Name":"1,1-Diethyl-3-{[hydroxy(diphenyl)acetyl]oxy}pyrrolidin-1-ium","Molecular Formula":"C22H28NO3","SMILES":"CC[N+]1(CC)CCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C22H28NO3/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3/q+1","InChIKey":"ZKCWITXZGWUJAV-UHFFFAOYSA-N","Average Mass":354.469,"Monoisotopic Mass":354.20637}
{"CAS":"116049-53-7","Substance Name":"(2R,3E)-2-Amino-4-methyl-5-phosphono-3-pentenoic acid","IUPAC Name":"(2R,3E)-2-Amino-4-methyl-5-phosphonopent-3-enoic acid","Molecular Formula":"C6H12NO5P","SMILES":"C\\C(CP(O)(O)=O)=C/[C@@H](N)C(O)=O","InChI":"InChI=1S/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/b4-2+/t5-/m1/s1","InChIKey":"BDYHNCZIGYIOGJ-XWCPEMDWSA-N","Average Mass":209.138,"Monoisotopic Mass":209.04531}
{"CAS":"548-93-6","Substance Name":"2-Amino-3-hydroxy-benzoic acid","IUPAC Name":"2-Amino-3-hydroxybenzoic acid","Molecular Formula":"C7H7NO3","SMILES":"NC1=C(C=CC=C1O)C(O)=O","InChI":"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","InChIKey":"WJXSWCUQABXPFS-UHFFFAOYSA-N","Average Mass":153.137,"Monoisotopic Mass":153.04259}
{"CAS":"84305-41-9","Substance Name":"Cefminox","IUPAC Name":"(6R,7S)-7-(2-{[(2S)-2-Amino-2-carboxyethyl]sulfanyl}acetamido)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H21N7O7S3","SMILES":"[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H](N)C(O)=O)OC)C(O)=O","InChI":"InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1","InChIKey":"JSDXOWVAHXDYCU-VXSYNFHWSA-N","Average Mass":519.57,"Monoisotopic Mass":519.06646}
{"CAS":"749-13-3","Substance Name":"Trifluperidol","IUPAC Name":"1-(4-Fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one","Molecular Formula":"C22H23F4NO2","SMILES":"OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2","InChIKey":"GPMXUUPHFNMNDH-UHFFFAOYSA-N","Average Mass":409.425,"Monoisotopic Mass":409.16649}
{"CAS":"21906-17-2","Substance Name":"3-Phenylbutan-2-amine","IUPAC Name":"3-Phenylbutan-2-amine","Molecular Formula":"C10H15N","SMILES":"CC(N)C(C)C1=CC=CC=C1","InChI":"InChI=1S/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3","InChIKey":"BKRHEVJTTWAYFJ-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"58662-84-3","Substance Name":"Meclonazepam","IUPAC Name":"(3S)-5-(2-Chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H12ClN3O3","SMILES":"C[C@@H]1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(=C2)[N+]([O-])=O","InChI":"InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1","InChIKey":"LMUVYJCAFWGNSY-VIFPVBQESA-N","Average Mass":329.74,"Monoisotopic Mass":329.05672}
{"CAS":"68593-96-4","Substance Name":"6-(Dipropylamino)-5,6,7,8-tetrahydro-1-naphthalenol","IUPAC Name":"6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol","Molecular Formula":"C16H25NO","SMILES":"CCCN(CCC)C1CCC2=C(C1)C=CC=C2O","InChI":"InChI=1/C16H25NO/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18/h5-7,14,18H,3-4,8-12H2,1-2H3","InChIKey":"MDBWEQVKJDMEMK-UHFFFAOYSA-N","Average Mass":247.382,"Monoisotopic Mass":247.19361}
{"CAS":"141-94-6","Substance Name":"Hexetidine","IUPAC Name":"1,3-Bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine","Molecular Formula":"C21H45N3","SMILES":"CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1","InChI":"InChI=1/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3","InChIKey":"DTOUUUZOYKYHEP-UHFFFAOYSA-N","Average Mass":339.612,"Monoisotopic Mass":339.36135}
{"CAS":"79798-39-3","Substance Name":"Ketorfanol","IUPAC Name":"17-(Cyclopropylmethyl)-4-hydroxymorphinan-6-one","Molecular Formula":"C20H25NO2","SMILES":"[H][C@@]12CCC(=O)C[C@@]11CCN(CC3CC3)[C@@H]2CC2=CC=CC(O)=C12","InChI":"InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2/t16-,17+,20-/m0/s1","InChIKey":"ORMBBVGVPWUEMQ-QKLQHJQFSA-N","Average Mass":311.425,"Monoisotopic Mass":311.18853}
{"CAS":"7049-17-4","Substance Name":"1,2,4-Trioxane","IUPAC Name":"1,2,4-Trioxane","Molecular Formula":"C3H6O3","SMILES":"C1COOCO1","InChI":"InChI=1S/C3H6O3/c1-2-5-6-3-4-1/h1-3H2","InChIKey":"FQERLIOIVXPZKH-UHFFFAOYSA-N","Average Mass":90.078,"Monoisotopic Mass":90.03169}
{"CAS":"1806-34-4","Substance Name":"Oxazole, 2,2'-(1,4-phenylene)bis[5-phenyl-","IUPAC Name":"2,2'-(1,4-Phenylene)bis(5-phenyl-1,3-oxazole)","Molecular Formula":"C24H16N2O2","SMILES":"O1C(=CN=C1C1=CC=C(C=C1)C1=NC=C(O1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H","InChIKey":"MASVCBBIUQRUKL-UHFFFAOYSA-N","Average Mass":364.404,"Monoisotopic Mass":364.12118}
{"CAS":"53377-54-1","Substance Name":"Siderin","IUPAC Name":"4,7-Dimethoxy-5-methyl-2H-1-benzopyran-2-one","Molecular Formula":"C12H12O4","SMILES":"COC1=CC2=C(C(C)=C1)C(OC)=CC(=O)O2","InChI":"InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3","InChIKey":"LLTOPKQGFAAMKH-UHFFFAOYSA-N","Average Mass":220.224,"Monoisotopic Mass":220.07356}
{"CAS":"155639-13-7","Substance Name":"5-Methoxy-N-(4-bromobenzyl)tryptamine","Molecular Formula":"C18H19BrN2O","SMILES":"COC1=CC2=C(NC=C2CCNCC2=CC=C(Br)C=C2)C=C1","InChI":"InChI=1S/C18H19BrN2O/c1-22-16-6-7-18-17(10-16)14(12-21-18)8-9-20-11-13-2-4-15(19)5-3-13/h2-7,10,12,20-21H,8-9,11H2,1H3","InChIKey":"XHLOUFPZLUULGI-UHFFFAOYSA-N","Average Mass":359.267,"Monoisotopic Mass":358.06808}
{"CAS":"9007-34-5","Substance Name":"Collagen"}
{"CAS":"13116-18-2","Substance Name":"Acetic acid, 2-(phosphonooxy)-, ion(3-)","IUPAC Name":"(Phosphonatooxy)acetate","Molecular Formula":"C2H2O6P","SMILES":"[O-]C(=O)COP([O-])([O-])=O","InChI":"InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3","InChIKey":"ASCFNMCAHFUBCO-UHFFFAOYSA-K","Average Mass":153.007,"Monoisotopic Mass":152.96055}
{"CAS":"34014-87-4","Substance Name":"Penguinone","IUPAC Name":"3,4,4,5-Tetramethylcyclohexa-2,5-dien-1-one","Molecular Formula":"C10H14O","SMILES":"CC1=CC(=O)C=C(C)C1(C)C","InChI":"InChI=1S/C10H14O/c1-7-5-9(11)6-8(2)10(7,3)4/h5-6H,1-4H3","InChIKey":"RHIYIMQPIGYWEK-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"1338925-11-3","Substance Name":"N-(Naphthalen-1-yl)-1-pentyl-1H-indole-3-carboxamide","IUPAC Name":"N-(Naphthalen-1-yl)-1-pentyl-1H-indole-3-carboxamide","Molecular Formula":"C24H24N2O","SMILES":"CCCCCN1C=C(C(=O)NC2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C24H24N2O/c1-2-3-8-16-26-17-21(20-13-6-7-15-23(20)26)24(27)25-22-14-9-11-18-10-4-5-12-19(18)22/h4-7,9-15,17H,2-3,8,16H2,1H3,(H,25,27)","InChIKey":"GWCQNKRMTGVYIZ-UHFFFAOYSA-N","Average Mass":356.469,"Monoisotopic Mass":356.18886}
{"CAS":"66-72-8","Substance Name":"Pyridoxal","IUPAC Name":"3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde","Molecular Formula":"C8H9NO3","SMILES":"CC1=C(O)C(C=O)=C(CO)C=N1","InChI":"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3","InChIKey":"RADKZDMFGJYCBB-UHFFFAOYSA-N","Average Mass":167.164,"Monoisotopic Mass":167.05824}
{"CAS":"127-07-1","Substance Name":"Hydroxyurea","IUPAC Name":"N-Hydroxyurea","Molecular Formula":"CH4N2O2","SMILES":"NC(=O)NO","InChI":"InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)","InChIKey":"VSNHCAURESNICA-UHFFFAOYSA-N","Average Mass":76.055,"Monoisotopic Mass":76.02728}
{"CAS":"349-34-8","Substance Name":"N-{1-Hydroxy-2-[(hydroxymethylidene)amino]ethylidene}-5-O-phosphonopentofuranosylamine","IUPAC Name":"N-{1-Hydroxy-2-[(hydroxymethylidene)amino]ethylidene}-5-O-phosphono-beta-D-ribofuranosylamine","Molecular Formula":"C8H15N2O9P","SMILES":"[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N=C(O)CN=CO)[C@]([H])(O)[C@]1([H])O","InChI":"InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1","InChIKey":"VDXLUNDMVKSKHO-XVFCMESISA-N","Average Mass":314.187,"Monoisotopic Mass":314.05152}
{"CAS":"664338-39-0","Substance Name":"Arterolane","IUPAC Name":"N-(2-Amino-2-methylpropyl)-2-[(1s,1''s,3''s,4s)-dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1~3,7~]decan]-4-yl]acetamide","Molecular Formula":"C22H36N2O4","SMILES":"[H][C@]12CC3CC(C1)C[C@@]([H])(C3)C21OO[C@@]2(CC[C@H](CC(=O)NCC(C)(C)N)CC2)O1","InChI":"InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)/t14-,15?,16?,17-,18+,21+,22?","InChIKey":"VXYZBLXGCYNIHP-FMRWDXCZSA-N","Average Mass":392.54,"Monoisotopic Mass":392.26751}
{"CAS":"155-54-4","Substance Name":"4,5-Dihydroorotic acid","IUPAC Name":"2,6-Dioxo-1,3-diazinane-4-carboxylic acid","Molecular Formula":"C5H6N2O4","SMILES":"OC(=O)C1CC(=O)NC(=O)N1","InChI":"InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)","InChIKey":"UFIVEPVSAGBUSI-UHFFFAOYSA-N","Average Mass":158.113,"Monoisotopic Mass":158.03276}
{"CAS":"10310-32-4","Substance Name":"Tribenoside","IUPAC Name":"Ethyl 3,5,6-tri-O-benzyl-beta-D-glucofuranoside","Molecular Formula":"C29H34O6","SMILES":"CCO[C@@H]1O[C@H](C(COCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1O","InChI":"InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25?,26-,27-,28-,29-/m1/s1","InChIKey":"ULLNJSBQMBKOJH-SCNPRXQJSA-N","Average Mass":478.585,"Monoisotopic Mass":478.23554}
{"CAS":"5055-20-9","Substance Name":"Nifurquinazol","IUPAC Name":"2,2'-{[2-(5-Nitrofuran-2-yl)quinazolin-4-yl]azanediyl}di(ethan-1-ol)","Molecular Formula":"C16H16N4O5","SMILES":"OCCN(CCO)C1=NC(=NC2=CC=CC=C12)C1=CC=C(O1)[N+]([O-])=O","InChI":"InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2","InChIKey":"AUEOHSUMWXAPBX-UHFFFAOYSA-N","Average Mass":344.327,"Monoisotopic Mass":344.11207}
{"CAS":"25777-14-4","Substance Name":"Butanedioic acid, polymer with 1,4-butanediol"}
{"CAS":"135-16-0","Substance Name":"Tetrahydrofolic acid","IUPAC Name":"N-[4-({[(6R)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid","Molecular Formula":"C19H23N7O6","SMILES":"[H]C(CCC(O)=O)(NC(=O)C1=CC=C(NC[C@]2([H])CNC3=C(N2)C(=O)N=C(N)N3)C=C1)C(O)=O","InChI":"InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12+/m1/s1","InChIKey":"MSTNYGQPCMXVAQ-NEPJUHHUSA-N","Average Mass":445.436,"Monoisotopic Mass":445.17098}
{"CAS":"2004-70-8","Substance Name":"(3E)-1,3-Pentadiene","IUPAC Name":"(3E)-Penta-1,3-diene","Molecular Formula":"C5H8","SMILES":"C\\C=C\\C=C","InChI":"InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+","InChIKey":"PMJHHCWVYXUKFD-SNAWJCMRSA-N","Average Mass":68.119,"Monoisotopic Mass":68.0626}
{"CAS":"135211-15-3","Substance Name":"(1S,2R)-N-[2-(3,4-Dichlorophenyl)ethyl]-2-(1-pyrrolidinyl)cyclohexanamine","Molecular Formula":"C18H26Cl2N2","SMILES":"[H][C@@]1(CCCC[C@@]1([H])N1CCCC1)NCCC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/t17-,18+/m0/s1","InChIKey":"NREHOBGKKWFKES-ZWKOTPCHSA-N","Average Mass":341.32,"Monoisotopic Mass":340.1473}
{"CAS":"4472-41-7","Substance Name":"N,N-Di(2H3)methyl(2H)formamide","IUPAC Name":"N,N-Bis[(~2~H_3_)methyl](~2~H)formamide","Molecular Formula":"C3D7NO","SMILES":"[2H]C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H]","InChI":"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3/i1D3,2D3,3D","InChIKey":"ZMXDDKWLCZADIW-YYWVXINBSA-N","Average Mass":80.138,"Monoisotopic Mass":80.0967}
{"CAS":"NOCAS_1032114","Substance Name":"Lipid II","Molecular Formula":"C94H156N8O26P2","SMILES":"C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1","InChIKey":"ULXTYUPMJXVUHQ-OVTFQNCVSA-N","Average Mass":1876.26,"Monoisotopic Mass":1875.0606}
{"CAS":"111-48-8","Substance Name":"2,2'-Thiobisethanol","IUPAC Name":"2,2'-Sulfanediyldi(ethan-1-ol)","Molecular Formula":"C4H10O2S","SMILES":"OCCSCCO","InChI":"InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChIKey":"YODZTKMDCQEPHD-UHFFFAOYSA-N","Average Mass":122.18,"Monoisotopic Mass":122.04015}
{"CAS":"1182-66-7","Substance Name":"Cholesteryl nonanoate","IUPAC Name":"Cholest-5-en-3beta-yl nonanoate","Molecular Formula":"C36H62O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCC)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1","InChIKey":"WCLNGBQPTVENHV-MKQVXYPISA-N","Average Mass":526.89,"Monoisotopic Mass":526.47498}
{"CAS":"8001-35-2","Substance Name":"Toxaphene"}
{"CAS":"60940-34-3","Substance Name":"Ebselen","IUPAC Name":"2-Phenyl-1,2-benzoselenazol-3(2H)-one","Molecular Formula":"C13H9NOSe","SMILES":"O=C1N([Se]C2=C1C=CC=C2)C1=CC=CC=C1","InChI":"InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H","InChIKey":"DYEFUKCXAQOFHX-UHFFFAOYSA-N","Average Mass":274.192,"Monoisotopic Mass":274.98494}
{"CAS":"590-29-4","Substance Name":"Formic acid, potassium salt","IUPAC Name":"Potassium formate","Molecular Formula":"CHKO2","SMILES":"[K+].[O-]C=O","InChI":"InChI=1S/CH2O2.K/c2-1-3;/h1H,(H,2,3);/q;+1/p-1","InChIKey":"WFIZEGIEIOHZCP-UHFFFAOYSA-M","Average Mass":84.115,"Monoisotopic Mass":83.96136}
{"CAS":"70-49-5","Substance Name":"(+/-)-Mercaptosuccinic acid","IUPAC Name":"2-Sulfanylbutanedioic acid","Molecular Formula":"C4H6O4S","SMILES":"OC(=O)CC(S)C(O)=O","InChI":"InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)","InChIKey":"NJRXVEJTAYWCQJ-UHFFFAOYSA-N","Average Mass":150.15,"Monoisotopic Mass":149.99868}
{"CAS":"15923-78-1","Substance Name":"6-Methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole","Molecular Formula":"C13H16N2","SMILES":"CN1C2=C(CCNCC2)C2=CC=CC=C12","InChI":"InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3","InChIKey":"ZBXDOQWPGBISAR-UHFFFAOYSA-N","Average Mass":200.285,"Monoisotopic Mass":200.13135}
{"CAS":"1051919-26-6","Substance Name":"Luminespib mesylate"}
{"CAS":"109-46-6","Substance Name":"N,N'-Dibutylthiourea","IUPAC Name":"N,N'-Dibutylthiourea","Molecular Formula":"C9H20N2S","SMILES":"CCCCNC(=S)NCCCC","InChI":"InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)","InChIKey":"KFFQABQEJATQAT-UHFFFAOYSA-N","Average Mass":188.33,"Monoisotopic Mass":188.13472}
{"CAS":"123-39-7","Substance Name":"N-Methylformamide","IUPAC Name":"N-Methylformamide","Molecular Formula":"C2H5NO","SMILES":"CNC=O","InChI":"InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)","InChIKey":"ATHHXGZTWNVVOU-UHFFFAOYSA-N","Average Mass":59.068,"Monoisotopic Mass":59.03711}
{"CAS":"946414-94-4","Substance Name":"Nivolumab"}
{"CAS":"11104-88-4","Substance Name":"Phosphomolybdic acid"}
{"CAS":"76932-56-4","Substance Name":"Nafareline","Molecular Formula":"C66H83N17O13","SMILES":"CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O","InChI":"InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/t46-,47-,48-,49-,50+,51-,52-,53-,54-/m0/s1","InChIKey":"RWHUEXWOYVBUCI-ITQXDASVSA-N","Average Mass":1322.496,"Monoisotopic Mass":1321.63563}
{"CAS":"501-65-5","Substance Name":"Benzene, 1,1'-(1,2-ethynediyl)bis-","IUPAC Name":"1,1'-(Ethyne-1,2-diyl)dibenzene","Molecular Formula":"C14H10","SMILES":"C1=CC=C(C=C1)C#CC1=CC=CC=C1","InChI":"InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H","InChIKey":"JRXXLCKWQFKACW-UHFFFAOYSA-N","Average Mass":178.234,"Monoisotopic Mass":178.07825}
{"CAS":"26046-90-2","Substance Name":"Methylselenocysteine","IUPAC Name":"3-(Methylselanyl)-L-alanine","Molecular Formula":"C4H9NO2Se","SMILES":"C[Se]C[C@H](N)C(O)=O","InChI":"InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1","InChIKey":"XDSSPSLGNGIIHP-VKHMYHEASA-N","Average Mass":182.092,"Monoisotopic Mass":182.97985}
{"CAS":"145809-19-4","Substance Name":"[5,6]Fullerene-C84-D2","Molecular Formula":"C84","SMILES":"C12=C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C(C(=C16)C1=C2C2=C6C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C(=C4C(C3=C2%16)=C%17C%25=C%19%22)C2=C5C8=C3C(=C%242)C2=C%23C4=C5C8=C2C3=C9C2=C%11C3=C9C(C5=C5C%11=C9C9=C%16C%17=C(C%14=C%14C%16=C%11C(C5=C%214)=C%20C%14=C%15%18)C6=C1C%13=C%17C9=C%123)=C82)=C7%10","InChI":"InChI=1S/C84/c1-5-17-41-25-9(1)33-26-10-2-6-18-42(26)70-49(33)37-13(1)29-45-21(5)57-53(17)77-58-23-7-4-12-27-35-11-3-8-20-44-28(11)36(12)52-40-16(4)32-47(23)75-67-38(50(34(10)25)69(41)81(75)77)14(2)31-48-24(6)60-55(18)79-59(56(20)80(60)84(72(44)52)76(48)68(40)64(31)63(32)67)22(8)46-30-15(3)39-51(35)71-43(27)19(7)54(58)78(57)83(71)73(45)66(39)61(29)62(30)65(37)74(46)82(70)79","InChIKey":"HLTMQCFZXMJYMB-UHFFFAOYSA-N","Average Mass":1008.924,"Monoisotopic Mass":1008}
{"CAS":"4109-94-8","Substance Name":"Zinc, iodo(iodomethyl)-","IUPAC Name":"Iodidozinc(1+) iodomethanide","Molecular Formula":"CH2I2Zn","SMILES":"[CH2-]I.[Zn+]I","InChI":"InChI=1S/CH2I.HI.Zn/c1-2;;/h1H2;1H;/q-1;;+2/p-1","InChIKey":"XYYFIPWSZPBXDK-UHFFFAOYSA-M","Average Mass":333.22,"Monoisotopic Mass":331.75373}
{"CAS":"148465-45-6","Substance Name":"Crofelemer"}
{"CAS":"13470-14-9","Substance Name":"Tungsten pentachloride","IUPAC Name":"Tungsten(5+) pentachloride","Molecular Formula":"Cl5W","SMILES":"Cl[W](Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/5ClH.W/h5*1H;/q;;;;;+5/p-5","InChIKey":"WIDQNNDDTXUPAN-UHFFFAOYSA-I","Average Mass":361.09,"Monoisotopic Mass":358.79519}
{"CAS":"664987-12-6","Substance Name":"Sorbicillactone A","Molecular Formula":"C21H23NO8","SMILES":"[H][C@]12\\C(=C(\\O)/C=C/C=C/C)C(=O)C(C)=C(O)[C@@]1(C)OC(=O)[C@@]2(C)NC(=O)\\C=C\\C(O)=O","InChI":"InChI=1S/C21H23NO8/c1-5-6-7-8-12(23)15-16(27)11(2)18(28)21(4)17(15)20(3,19(29)30-21)22-13(24)9-10-14(25)26/h5-10,17,23,28H,1-4H3,(H,22,24)(H,25,26)/b6-5+,8-7+,10-9+,15-12+/t17-,20+,21+/m1/s1","InChIKey":"WVVJWXDENDJFEC-CVHNVBPNSA-N","Average Mass":417.414,"Monoisotopic Mass":417.14237}
{"CAS":"2182-14-1","Substance Name":"Vindoline","Molecular Formula":"C25H32N2O6","SMILES":"[H][C@@]12N3CC[C@@]11C4=CC=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC","InChI":"InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1","InChIKey":"CXBGOBGJHGGWIE-ACSXSLCXSA-N","Average Mass":456.539,"Monoisotopic Mass":456.22604}
{"CAS":"123632-39-3","Substance Name":"Fluo 3","IUPAC Name":"2,2'-{[2-(2-{2-[Bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl]azanediyl}diacetic acid","Molecular Formula":"C36H30Cl2N2O13","SMILES":"CC1=CC(OCCOC2=C(C=CC(=C2)C2=C3C=C(Cl)C(=O)C=C3OC3=C2C=C(Cl)C(O)=C3)N(CC(O)=O)CC(O)=O)=C(C=C1)N(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)","InChIKey":"OZLGRUXZXMRXGP-UHFFFAOYSA-N","Average Mass":769.54,"Monoisotopic Mass":768.11249}
{"CAS":"473-99-4","Substance Name":"(-)-Eburnamine","Molecular Formula":"C19H24N2O","SMILES":"[H][C@@]12N3CCC[C@]1(CC)C[C@@H](O)N1C4=CC=CC=C4C(CC3)=C21","InChI":"InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18+,19-/m1/s1","InChIKey":"HONLKDDLTAZVQV-NZSAHSFTSA-N","Average Mass":296.414,"Monoisotopic Mass":296.18886}
{"CAS":"87638-04-8","Substance Name":"Carumonam","IUPAC Name":"({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetic acid","Molecular Formula":"C12H14N6O10S2","SMILES":"NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\\C2=CSC(N)=N2)C(=O)N1S(O)(=O)=O","InChI":"InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1","InChIKey":"UIMOJFJSJSIGLV-JNHMLNOCSA-N","Average Mass":466.4,"Monoisotopic Mass":466.02128}
{"CAS":"37595-74-7","Substance Name":"N-Phenyltrifluoromethanesulfonimide","IUPAC Name":"1,1,1-Trifluoro-N-phenyl-N-(trifluoromethanesulfonyl)methanesulfonamide","Molecular Formula":"C8H5F6NO4S2","SMILES":"FC(F)(F)S(=O)(=O)N(C1=CC=CC=C1)S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C8H5F6NO4S2/c9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14/h1-5H","InChIKey":"DIOHEXPTUTVCNX-UHFFFAOYSA-N","Average Mass":357.24,"Monoisotopic Mass":356.95642}
{"CAS":"67793-71-9","Substance Name":"3-(p-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-7-methoxy-2-methylisocarbostyril","Molecular Formula":"C24H30N2O4","SMILES":"COC1=CC2=C(C=C1)C=C(N(C)C2=O)C1=CC=C(OCC(O)CNC(C)(C)C)C=C1","InChI":"InChI=1/C24H30N2O4/c1-24(2,3)25-14-18(27)15-30-19-9-6-16(7-10-19)22-12-17-8-11-20(29-5)13-21(17)23(28)26(22)4/h6-13,18,25,27H,14-15H2,1-5H3","InChIKey":"MZELTXWHFDTAOO-UHFFFAOYNA-N","Average Mass":410.514,"Monoisotopic Mass":410.22056}
{"CAS":"7665-99-8","Substance Name":"Cyclic guanosine monophosphate","IUPAC Name":"2-Amino-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one","Molecular Formula":"C10H12N5O7P","SMILES":"[H][C@@]12COP(O)(=O)O[C@@]1([H])[C@@H](O)[C@@H](O2)N1C=NC2=C1N=C(N)NC2=O","InChI":"InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1","InChIKey":"ZOOGRGPOEVQQDX-UUOKFMHZSA-N","Average Mass":345.208,"Monoisotopic Mass":345.04744}
{"CAS":"NOCAS_860196","Substance Name":"2‐Amino‐5‐(N'‐methylcarbamimidamido)pentanoic acid","IUPAC Name":"N~5~-(N-Methylcarbamimidoyl)ornithine","Molecular Formula":"C7H16N4O2","SMILES":"CNC(=N)NCCCC(N)C(O)=O","InChI":"InChI=1/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)","InChIKey":"NTNWOCRCBQPEKQ-UHFFFAOYSA-N","Average Mass":188.231,"Monoisotopic Mass":188.12733}
{"CAS":"584-03-2","Substance Name":"1,2-Butanediol","IUPAC Name":"Butane-1,2-diol","Molecular Formula":"C4H10O2","SMILES":"CCC(O)CO","InChI":"InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3","InChIKey":"BMRWNKZVCUKKSR-UHFFFAOYSA-N","Average Mass":90.122,"Monoisotopic Mass":90.06808}
{"CAS":"12339-07-0","Substance Name":"Gadolinium oxide sulfide (Gd2O2S)","IUPAC Name":"Gadolinium oxide sulfide (2/2/1)","Molecular Formula":"Gd2O2S","SMILES":"[O--].[O--].[S--].[Gd+3].[Gd+3]","InChI":"InChI=1S/2Gd.2O.S/q2*+3;3*-2","InChIKey":"MCVAAHQLXUXWLC-UHFFFAOYSA-N","Average Mass":378.56,"Monoisotopic Mass":379.81012}
{"CAS":"1610-18-0","Substance Name":"Prometon","IUPAC Name":"6-Methoxy-N~2~,N~4~-di(propan-2-yl)-1,3,5-triazine-2,4-diamine","Molecular Formula":"C10H19N5O","SMILES":"COC1=NC(NC(C)C)=NC(NC(C)C)=N1","InChI":"InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)","InChIKey":"ISEUFVQQFVOBCY-UHFFFAOYSA-N","Average Mass":225.296,"Monoisotopic Mass":225.15896}
{"CAS":"NOCAS_1027728","Substance Name":"(1R,2S,7S,10S,12S)-2,6,6-Trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane","Molecular Formula":"C20H32","SMILES":"[H][C@]12C[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3(C1)CCC2=C","InChI":"InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1","InChIKey":"GNNRCBBKCVNPSC-VDWQKOAOSA-N","Average Mass":272.476,"Monoisotopic Mass":272.2504}
{"CAS":"528-50-7","Substance Name":"Cellobiose"}
{"CAS":"75621-03-3","Substance Name":"3-(Dimethyl{3-[(3,7,12,24-tetrahydroxycholan-24-ylidene)amino]propyl}azaniumyl)propane-1-sulfonate","IUPAC Name":"3-(Dimethyl{3-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]propyl}azaniumyl)propane-1-sulfonate","Molecular Formula":"C32H58N2O7S","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O","InChI":"InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1","InChIKey":"UMCMPZBLKLEWAF-BCTGSCMUSA-N","Average Mass":614.88,"Monoisotopic Mass":614.39647}
{"CAS":"39133-31-8","Substance Name":"Trimebutine","IUPAC Name":"2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate","Molecular Formula":"C22H29NO5","SMILES":"CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3","InChIKey":"LORDFXWUHHSAQU-UHFFFAOYSA-N","Average Mass":387.476,"Monoisotopic Mass":387.20457}
{"CAS":"22161-81-5","Substance Name":"Dexketoprofen","IUPAC Name":"(2S)-2-(3-Benzoylphenyl)propanoic acid","Molecular Formula":"C16H14O3","SMILES":"C[C@H](C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1","InChIKey":"DKYWVDODHFEZIM-NSHDSACASA-N","Average Mass":254.285,"Monoisotopic Mass":254.09429}
{"CAS":"6681-13-6","Substance Name":"Hernandezine","IUPAC Name":"5,6,6',7,12-Pentamethoxy-2,2'-dimethyl-1beta-berbaman","Molecular Formula":"C39H44N2O7","SMILES":"COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(OC)C7=C6[C@H](CC(C=C1)=C2)N(C)CC7)C=C45)C=C3","InChI":"InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1","InChIKey":"FUZMQNZACIFDBL-KYJUHHDHSA-N","Average Mass":652.788,"Monoisotopic Mass":652.31485}
{"CAS":"224585-45-9","Substance Name":"N-(3,5-Dichlorophenyl)-N′-[[4-(1H-imidazol-5-ylmethyl)phenyl]methyl]urea","IUPAC Name":"N-(3,5-Dichlorophenyl)-N'-({4-[(1H-imidazol-5-yl)methyl]phenyl}methyl)urea","Molecular Formula":"C18H16Cl2N4O","SMILES":"ClC1=CC(NC(=O)NCC2=CC=C(CC3=CN=CN3)C=C2)=CC(Cl)=C1","InChI":"InChI=1S/C18H16Cl2N4O/c19-14-6-15(20)8-16(7-14)24-18(25)22-9-13-3-1-12(2-4-13)5-17-10-21-11-23-17/h1-4,6-8,10-11H,5,9H2,(H,21,23)(H2,22,24,25)","InChIKey":"CXNCQFJNXQAFND-UHFFFAOYSA-N","Average Mass":375.25,"Monoisotopic Mass":374.07012}
{"CAS":"1552-98-3","Substance Name":"Bicyclo[2.2.0]hexane","Molecular Formula":"C6H4","SMILES":"C1=CC2=C1C=C2","InChI":"InChI=1S/C6H4/c1-2-6-4-3-5(1)6/h1-4H","InChIKey":"YHCJOCYHUDCVQI-UHFFFAOYSA-N","Average Mass":76.098,"Monoisotopic Mass":76.0313}
{"CAS":"2944-05-0","Substance Name":"Carbon sulfide","IUPAC Name":"Sulfaniumylidynemethanide","Molecular Formula":"CS","SMILES":"[C-]#[S+]","InChI":"InChI=1S/CS/c1-2","InChIKey":"DXHPZXWIPWDXHJ-UHFFFAOYSA-N","Average Mass":44.07,"Monoisotopic Mass":43.97207}
{"CAS":"NOCAS_1027154","Substance Name":"(1-[3,5-Dimethoxy-4-(trideuteriomethoxy)phenyl]propan-2-amine)","Molecular Formula":"C12H16D3NO3","SMILES":"[2H]C([2H])([2H])OC1=C(OC)C=C(CC(C)N)C=C1OC","InChI":"InChI=1/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/i4D3","InChIKey":"WGTASENVNYJZBK-GKOSEXJENA-N","Average Mass":228.306,"Monoisotopic Mass":228.15532}
{"CAS":"797-63-7","Substance Name":"Levonorgestrel","IUPAC Name":"(1R,3aS,3bR,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-1-hydroxy-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C21H28O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1","InChIKey":"WWYNJERNGUHSAO-XUDSTZEESA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"912440-88-1","Substance Name":"TCB-2","Molecular Formula":"C11H14BrNO2","SMILES":"COC1=CC(Br)=C(OC)C2=C1[C@H](CN)C2","InChI":"InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m0/s1","InChIKey":"MPBCKKVERDTCEL-LURJTMIESA-N","Average Mass":272.142,"Monoisotopic Mass":271.02079}
{"CAS":"12033-89-5","Substance Name":"Silicon nitride (Si3N4)","IUPAC Name":"Hexacyclo[3.1.1.0~1,4~.0~2,5~.0~3,6~.0~3,7~]trisilazane","Molecular Formula":"N4Si3","SMILES":"N12[Si]34N5[Si]11N3[Si]25N41","InChI":"InChI=1S/N4Si3/c1-5-2-6(1)3(5)7(1,2)4(5)6","InChIKey":"HQVNEWCFYHHQES-UHFFFAOYSA-N","Average Mass":140.283,"Monoisotopic Mass":139.94308}
{"CAS":"NOCAS_1031717","Substance Name":"5-Fluoro-5-deoxy-D-ribose-1-phosphate","Molecular Formula":"C5H8FO7P","SMILES":"O[C@H]1[C@@H](O)C(OP([O-])([O-])=O)O[C@@H]1CF","InChI":"InChI=1S/C5H10FO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1","InChIKey":"LUQFMENCTWEBSQ-SOOFDHNKSA-L","Average Mass":230.085,"Monoisotopic Mass":230.00027}
{"CAS":"1304-76-3","Substance Name":"Bismuth oxide (Bi2O3)","IUPAC Name":"Dibismoxane-1,3-dione","Molecular Formula":"Bi2O3","SMILES":"O=[Bi]O[Bi]=O","InChI":"InChI=1S/2Bi.3O","InChIKey":"WMWLMWRWZQELOS-UHFFFAOYSA-N","Average Mass":465.958,"Monoisotopic Mass":465.94554}
{"CAS":"787-84-8","Substance Name":"Benzoic acid, 2-benzoylhydrazide","IUPAC Name":"N'-Benzoylbenzohydrazide","Molecular Formula":"C14H12N2O2","SMILES":"O=C(NNC(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)","InChIKey":"GRRIYLZJLGTQJX-UHFFFAOYSA-N","Average Mass":240.262,"Monoisotopic Mass":240.08988}
{"CAS":"578-86-9","Substance Name":"Liquiritigenin","IUPAC Name":"(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O4","SMILES":"OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2","InChI":"InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1","InChIKey":"FURUXTVZLHCCNA-AWEZNQCLSA-N","Average Mass":256.257,"Monoisotopic Mass":256.07356}
{"CAS":"2001-45-8","Substance Name":"Tetraphenylphosphonium chloride","IUPAC Name":"Tetraphenylphosphanium chloride","Molecular Formula":"C24H20ClP","SMILES":"[Cl-].C1=CC=C(C=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H20P.ClH/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H;1H/q+1;/p-1","InChIKey":"WAGFXJQAIZNSEQ-UHFFFAOYSA-M","Average Mass":374.85,"Monoisotopic Mass":374.09911}
{"CAS":"470666-31-0","Substance Name":"Lysergic acid 2,4-dimethylazetidide","Molecular Formula":"C21H25N3O","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N1[C@@H](C)C[C@@H]1C","InChI":"InChI=1S/C21H25N3O/c1-12-7-13(2)24(12)21(25)15-8-17-16-5-4-6-18-20(16)14(10-22-18)9-19(17)23(3)11-15/h4-6,8,10,12-13,15,19,22H,7,9,11H2,1-3H3/t12-,13-,15+,19+/m0/s1","InChIKey":"DUKNIHFTDAXJON-CTQRGLTFSA-N","Average Mass":335.451,"Monoisotopic Mass":335.19976}
{"CAS":"24560-70-1","Substance Name":"Ethinylestradiol-3-sulfate","IUPAC Name":"17-Hydroxy-17alpha-19-norpregna-1(10),2,4-trien-20-yn-3-yl hydrogen sulfate","Molecular Formula":"C20H24O5S","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20+/m1/s1","InChIKey":"WLGIWVFFGMPRLM-SLHNCBLASA-N","Average Mass":376.47,"Monoisotopic Mass":376.13445}
{"CAS":"818-08-6","Substance Name":"Stannane, dibutyloxo-","IUPAC Name":"Dibutylstannanone","Molecular Formula":"C8H18OSn","SMILES":"CCCC[Sn](=O)CCCC","InChI":"InChI=1S/2C4H9.O.Sn/c2*1-3-4-2;;/h2*1,3-4H2,2H3;;","InChIKey":"JGFBRKRYDCGYKD-UHFFFAOYSA-N","Average Mass":248.941,"Monoisotopic Mass":250.03797}
{"CAS":"58001-44-8","Substance Name":"Clavulanic acid","IUPAC Name":"(2R,3Z,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C8H9NO5","SMILES":"[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\\C(O2)=C\\CO","InChI":"InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1","InChIKey":"HZZVJAQRINQKSD-PBFISZAISA-N","Average Mass":199.162,"Monoisotopic Mass":199.04807}
{"CAS":"13470-08-1","Substance Name":"Titanium fluoride (TiF3)","IUPAC Name":"Titanium(3+) trifluoride","Molecular Formula":"F3Ti","SMILES":"F[Ti](F)F","InChI":"InChI=1S/3FH.Ti/h3*1H;/q;;;+3/p-3","InChIKey":"NLPMQGKZYAYAFE-UHFFFAOYSA-K","Average Mass":104.862,"Monoisotopic Mass":104.94315}
{"CAS":"27523-40-6","Substance Name":"Isoconazole","IUPAC Name":"1-{2-(2,4-Dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl}-1H-imidazole","Molecular Formula":"C18H14Cl4N2O","SMILES":"ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl","InChI":"InChI=1/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2","InChIKey":"MPIPASJGOJYODL-UHFFFAOYSA-N","Average Mass":416.12,"Monoisotopic Mass":413.98602}
{"CAS":"3611-72-1","Substance Name":"Clobenfurol","IUPAC Name":"(1-Benzofuran-2-yl)(4-chlorophenyl)methanol","Molecular Formula":"C15H11ClO2","SMILES":"OC(C1=CC2=CC=CC=C2O1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C15H11ClO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9,15,17H","InChIKey":"KBFBRIPYVVGWRS-UHFFFAOYSA-N","Average Mass":258.7,"Monoisotopic Mass":258.04476}
{"CAS":"25067-58-7","Substance Name":"Polyacetylene"}
{"CAS":"26567-85-1","Substance Name":"31-Norprotostane","Molecular Formula":"C29H52","SMILES":"[H][C@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCC[C@H](C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C29H52/c1-20(2)10-8-11-21(3)23-15-18-28(6)25(23)13-14-26-27(5)17-9-12-22(4)24(27)16-19-29(26,28)7/h20-26H,8-19H2,1-7H3/t21-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1","InChIKey":"NOEMICWEDLSYHV-VVFLQCGGSA-N","Average Mass":400.735,"Monoisotopic Mass":400.4069}
{"CAS":"56775-64-5","Substance Name":"Benzyl gentiobioside","IUPAC Name":"Benzyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosido","Molecular Formula":"C19H28O11","SMILES":"OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1","InChIKey":"LLEMMFPELBNINR-SKYGPZSASA-N","Average Mass":432.422,"Monoisotopic Mass":432.16316}
{"CAS":"1445-76-7","Substance Name":"Propan-2-yl methylphosphonochloridate","IUPAC Name":"Propan-2-yl methylphosphonochloridate","Molecular Formula":"C4H10ClO2P","SMILES":"CC(C)OP(C)(Cl)=O","InChI":"InChI=1/C4H10ClO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","InChIKey":"RHAHLPAWJVKXAZ-UHFFFAOYSA-N","Average Mass":156.55,"Monoisotopic Mass":156.01069}
{"CAS":"1404-64-4","Substance Name":"SPARSOMYCIN","IUPAC Name":"(2E)-3-(2,4-Dihydroxy-6-methylpyrimidin-5-yl)-N-{1-hydroxy-3-[(methylsulfanyl)methanesulfinyl]propan-2-yl}prop-2-enimidic acid","Molecular Formula":"C13H19N3O5S2","SMILES":"CSCS(=O)CC(CO)N=C(O)\\C=C\\C1=C(C)N=C(O)N=C1O","InChI":"InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+","InChIKey":"XKLZIVIOZDNKEQ-ONEGZZNKSA-N","Average Mass":361.43,"Monoisotopic Mass":361.07661}
{"CAS":"415903-37-6","Substance Name":"CJ 023423","IUPAC Name":"N-({2-[4-(2-Ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl}carbamoyl)-4-methylbenzene-1-sulfonamide","Molecular Formula":"C26H29N5O3S","SMILES":"CCC1=NC2=C(C=C(C)N=C2C)N1C1=CC=C(CCNC(=O)NS(=O)(=O)C2=CC=C(C)C=C2)C=C1","InChI":"InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)","InChIKey":"HZVLFTCYCLXTGV-UHFFFAOYSA-N","Average Mass":491.61,"Monoisotopic Mass":491.19911}
{"CAS":"6098-44-8","Substance Name":"Acetoxyacetylaminofluorene","IUPAC Name":"N-(Acetyloxy)-N-(9H-fluoren-2-yl)acetamide","Molecular Formula":"C17H15NO3","SMILES":"CC(=O)ON(C(C)=O)C1=CC2=C(C=C1)C1=CC=CC=C1C2","InChI":"InChI=1S/C17H15NO3/c1-11(19)18(21-12(2)20)15-7-8-17-14(10-15)9-13-5-3-4-6-16(13)17/h3-8,10H,9H2,1-2H3","InChIKey":"NFOMHWALMFWNAQ-UHFFFAOYSA-N","Average Mass":281.311,"Monoisotopic Mass":281.10519}
{"CAS":"11041-12-6","Substance Name":"Cholestyramine resin"}
{"CAS":"35211-10-0","Substance Name":"Norketamine","IUPAC Name":"2-Amino-2-(2-chlorophenyl)cyclohexan-1-one","Molecular Formula":"C12H14ClNO","SMILES":"NC1(CCCCC1=O)C1=C(Cl)C=CC=C1","InChI":"InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2","InChIKey":"BEQZHFIKTBVCAU-UHFFFAOYSA-N","Average Mass":223.7,"Monoisotopic Mass":223.07639}
{"CAS":"7783-36-0","Substance Name":"Mercurous sulfate","Molecular Formula":"Hg2O4S","SMILES":"[Hg+].[Hg+].[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Hg.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"MINVSWONZWKMDC-UHFFFAOYSA-L","Average Mass":497.24,"Monoisotopic Mass":499.89302}
{"CAS":"8007-56-5","Substance Name":"Aqua regia","IUPAC Name":"Nitric acid--hydrogen chloride (1/3)","Molecular Formula":"Cl3H4NO3","SMILES":"Cl.Cl.Cl.O[N+]([O-])=O","InChI":"InChI=1S/3ClH.HNO3/c;;;2-1(3)4/h3*1H;(H,2,3,4)","InChIKey":"NICDRCVJGXLKSF-UHFFFAOYSA-N","Average Mass":172.39,"Monoisotopic Mass":170.92568}
{"CAS":"78718-52-2","Substance Name":"Benexate","IUPAC Name":"Benzyl 2-{[(1r,4r)-4-{[(diaminomethylidene)amino]methyl}cyclohexane-1-carbonyl]oxy}benzoate","Molecular Formula":"C23H27N3O4","SMILES":"NC(N)=NC[C@H]1CC[C@@H](CC1)C(=O)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1","InChI":"InChI=1/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)/t16-,18-","InChIKey":"IAXUQWSLRKIRFR-SAABIXHNNA-N","Average Mass":409.486,"Monoisotopic Mass":409.20016}
{"CAS":"2089238-18-4","Substance Name":"Golexanolone","IUPAC Name":"(17E)-3alpha-Ethynyl-17-(hydroxyimino)-5alpha-androstan-3beta-ol","Molecular Formula":"C21H31NO2","SMILES":"[H][C@@]12CC\\C(=N/O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@](O)(CC[C@]12C)C#C","InChI":"InChI=1S/C21H31NO2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22-24)20(16,3)10-9-17(15)19/h1,14-17,23-24H,5-13H2,2-3H3/b22-18+/t14-,15-,16-,17-,19-,20-,21-/m0/s1","InChIKey":"FFIBGVYTWNPLPN-BZLGYYABSA-N","Average Mass":329.484,"Monoisotopic Mass":329.23548}
{"CAS":"1337-59-3","Substance Name":"Undecoylium chloride"}
{"CAS":"1337-81-1","Substance Name":"Vinylpyridine","Molecular Formula":"C7H7N","SMILES":"*C=C.C1=CC=NC=C1 |c:2,4,6,lp:6:1,m:0:5.4.3|","Average Mass":105.14,"Monoisotopic Mass":105.05785}
{"CAS":"16858-02-9","Substance Name":"N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine","IUPAC Name":"N~1~,N~1~,N~2~,N~2~-Tetrakis[(pyridin-2-yl)methyl]ethane-1,2-diamine","Molecular Formula":"C26H28N6","SMILES":"C(CN(CC1=CC=CC=N1)CC1=CC=CC=N1)N(CC1=CC=CC=N1)CC1=CC=CC=N1","InChI":"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2","InChIKey":"CVRXLMUYFMERMJ-UHFFFAOYSA-N","Average Mass":424.552,"Monoisotopic Mass":424.23755}
{"CAS":"930-30-3","Substance Name":"Cyclopent-2-en-1-one","IUPAC Name":"Cyclopent-2-en-1-one","Molecular Formula":"C5H6O","SMILES":"O=C1CCC=C1","InChI":"InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2","InChIKey":"BZKFMUIJRXWWQK-UHFFFAOYSA-N","Average Mass":82.102,"Monoisotopic Mass":82.04187}
{"CAS":"8013-90-9","Substance Name":"Ionone","Molecular Formula":"C13H20O","SMILES":"CC(=O)C=CC1C(C)=CCCC1(C)C","InChI":"InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3","InChIKey":"UZFLPKAIBPNNCA-UHFFFAOYSA-N","Average Mass":192.302,"Monoisotopic Mass":192.15141}
{"CAS":"19171-19-8","Substance Name":"Pomalidomide","IUPAC Name":"4-Amino-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C13H11N3O4","SMILES":"NC1=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=CC=C1","InChI":"InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)","InChIKey":"UVSMNLNDYGZFPF-UHFFFAOYSA-N","Average Mass":273.248,"Monoisotopic Mass":273.07496}
{"CAS":"1336-21-6","Substance Name":"Ammonium hydroxide","IUPAC Name":"Ammonium hydroxide","Molecular Formula":"H5NO","SMILES":"[NH4+].[OH-]","InChI":"InChI=1S/H3N.H2O/h1H3;1H2","InChIKey":"VHUUQVKOLVNVRT-UHFFFAOYSA-N","Average Mass":35.046,"Monoisotopic Mass":35.03711}
{"CAS":"6452-71-7","Substance Name":"Oxprenolol","IUPAC Name":"1-[(Propan-2-yl)amino]-3-{2-[(prop-2-en-1-yl)oxy]phenoxy}propan-2-ol","Molecular Formula":"C15H23NO3","SMILES":"CC(C)NCC(O)COC1=CC=CC=C1OCC=C","InChI":"InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3","InChIKey":"CEMAWMOMDPGJMB-UHFFFAOYSA-N","Average Mass":265.353,"Monoisotopic Mass":265.16779}
{"CAS":"138356-16-8","Substance Name":"BD 1052","IUPAC Name":"N-[2-(3,4-Dichlorophenyl)ethyl]-N-[2-(pyrrolidin-1-yl)ethyl]prop-2-en-1-amine","Molecular Formula":"C17H24Cl2N2","SMILES":"ClC1=C(Cl)C=C(CCN(CCN2CCCC2)CC=C)C=C1","InChI":"InChI=1S/C17H24Cl2N2/c1-2-8-20(12-13-21-9-3-4-10-21)11-7-15-5-6-16(18)17(19)14-15/h2,5-6,14H,1,3-4,7-13H2","InChIKey":"IKFDBDJFYBCATB-UHFFFAOYSA-N","Average Mass":327.29,"Monoisotopic Mass":326.13165}
{"CAS":"54-36-4","Substance Name":"Metyrapone","IUPAC Name":"2-Methyl-1,2-di(pyridin-3-yl)propan-1-one","Molecular Formula":"C14H14N2O","SMILES":"CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1","InChI":"InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3","InChIKey":"FJLBFSROUSIWMA-UHFFFAOYSA-N","Average Mass":226.279,"Monoisotopic Mass":226.11061}
{"CAS":"366-18-7","Substance Name":"2,2'-Bipyridine","IUPAC Name":"2,2'-Bipyridine","Molecular Formula":"C10H8N2","SMILES":"C1=CC=C(N=C1)C1=CC=CC=N1","InChI":"InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","InChIKey":"ROFVEXUMMXZLPA-UHFFFAOYSA-N","Average Mass":156.188,"Monoisotopic Mass":156.06875}
{"CAS":"72782-05-9","Substance Name":"beta-Funaltrexamine","IUPAC Name":"Methyl (2E)-4-{[17-(cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]amino}-4-oxobut-2-enoate","Molecular Formula":"C25H30N2O6","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@H](C4)[C@]1(O)CC[C@H]2NC(=O)\\C=C\\C(=O)OC","InChI":"InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1","InChIKey":"PQKHESYTSKMWFP-WZJCLRDWSA-N","Average Mass":454.523,"Monoisotopic Mass":454.21039}
{"CAS":"547741-76-4","Substance Name":"(S)-N-Methyl-5-(5-pyrimidinyl)-4-penten-2-amine","Molecular Formula":"C10H15N3","SMILES":"CN[C@@H](C)C\\C=C\\C1=CN=CN=C1","InChI":"InChI=1S/C10H15N3/c1-9(11-2)4-3-5-10-6-12-8-13-7-10/h3,5-9,11H,4H2,1-2H3/b5-3+/t9-/m0/s1","InChIKey":"VZNTWLIIJWUCEP-SGRBOOSSSA-N","Average Mass":177.251,"Monoisotopic Mass":177.1266}
{"CAS":"55096-26-9","Substance Name":"Nalmefene","IUPAC Name":"17-(Cyclopropylmethyl)-6-methylidene-5alpha-4,5-epoxymorphinan-3,14-diol","Molecular Formula":"C21H25NO3","SMILES":"OC1=C2O[C@H]3C(=C)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5CC1CC1","InChI":"InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1","InChIKey":"WJBLNOPPDWQMCH-MBPVOVBZSA-N","Average Mass":339.435,"Monoisotopic Mass":339.18344}
{"CAS":"675-10-5","Substance Name":"Triacetic acid lactone","IUPAC Name":"4-Hydroxy-6-methyl-2H-pyran-2-one","Molecular Formula":"C6H6O3","SMILES":"CC1=CC(O)=CC(=O)O1","InChI":"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","InChIKey":"NSYSSMYQPLSPOD-UHFFFAOYSA-N","Average Mass":126.111,"Monoisotopic Mass":126.03169}
{"CAS":"23031-25-6","Substance Name":"Terbutaline","IUPAC Name":"5-[2-(tert-Butylamino)-1-hydroxyethyl]benzene-1,3-diol","Molecular Formula":"C12H19NO3","SMILES":"CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3","InChIKey":"XWTYSIMOBUGWOL-UHFFFAOYSA-N","Average Mass":225.288,"Monoisotopic Mass":225.13649}
{"CAS":"502-39-6","Substance Name":"Methyl mercury dicyandiamide","IUPAC Name":"(N-Cyanoguanidinato-kappaN')(methyl)mercury","Molecular Formula":"C3H6HgN4","SMILES":"C[Hg]NC(=N)NC#N","InChI":"InChI=1S/C2H3N4.CH3.Hg/c3-1-6-2(4)5;;/h(H3-,4,5,6);1H3;/q-1;;+1","InChIKey":"JVJUWCMBRUMDDQ-UHFFFAOYSA-N","Average Mass":298.7,"Monoisotopic Mass":300.02989}
{"CAS":"15056-34-5","Substance Name":"Triazene","IUPAC Name":"Triaz-1-ene","Molecular Formula":"H3N3","SMILES":"NN=N","InChI":"InChI=1S/H3N3/c1-3-2/h(H3,1,2)","InChIKey":"AYNNSCRYTDRFCP-UHFFFAOYSA-N","Average Mass":45.045,"Monoisotopic Mass":45.0327}
{"CAS":"14890-41-6","Substance Name":"CTK4C5965","IUPAC Name":"Vanadium(2+) dibromide","Molecular Formula":"Br2V","SMILES":"[V++].[Br-].[Br-]","InChI":"InChI=1S/2BrH.V/h2*1H;/q;;+2/p-2","InChIKey":"WSJLOGNSKRVGAD-UHFFFAOYSA-L","Average Mass":210.75,"Monoisotopic Mass":208.78063}
{"CAS":"NOCAS_1045678","Substance Name":"Mitragynine pseudoindoxyl","Molecular Formula":"C23H30N2O5","SMILES":"[H][C@@]12C[C@]([H])(C(=C/OC)\\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21NC2=C(C1=O)C(OC)=CC=C2","InChI":"InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1","InChIKey":"BAEJBRCYKACTAA-WGUOAFTMSA-N","Average Mass":414.502,"Monoisotopic Mass":414.21547}
{"CAS":"751477-01-7","Substance Name":"BL-1020","Molecular Formula":"C25H33ClN4O2S","SMILES":"NCCCC(=O)OCCN1CCN(CCCN2C3=CC(Cl)=CC=C3SC3=C2C=CC=C3)CC1","InChI":"InChI=1S/C25H33ClN4O2S/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2","InChIKey":"BABFYCSPNDKXRI-UHFFFAOYSA-N","Average Mass":489.08,"Monoisotopic Mass":488.20128}
{"CAS":"61018-77-7","Substance Name":"5-Methoxy-N,N,7-trimethyl-1H-indole-3-ethanamine","IUPAC Name":"2-(5-Methoxy-7-methyl-1H-indol-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C14H20N2O","SMILES":"COC1=CC2=C(NC=C2CCN(C)C)C(C)=C1","InChI":"InChI=1S/C14H20N2O/c1-10-7-12(17-4)8-13-11(5-6-16(2)3)9-15-14(10)13/h7-9,15H,5-6H2,1-4H3","InChIKey":"YGAOMGVUIWNFMD-UHFFFAOYSA-N","Average Mass":232.327,"Monoisotopic Mass":232.15756}
{"CAS":"118908-07-9","Substance Name":"5-Ethynyl-1-pentofuranosyl-1H-imidazole-4-carboximidic acid","IUPAC Name":"5-Ethynyl-1-beta-D-ribofuranosyl-1H-imidazole-4-carboximidic acid","Molecular Formula":"C11H13N3O5","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(C(O)=N)=C1C#C","InChI":"InChI=1S/C11H13N3O5/c1-2-5-7(10(12)18)13-4-14(5)11-9(17)8(16)6(3-15)19-11/h1,4,6,8-9,11,15-17H,3H2,(H2,12,18)/t6-,8-,9-,11-/m1/s1","InChIKey":"SWQQELWGJDXCFT-PNHWDRBUSA-N","Average Mass":267.241,"Monoisotopic Mass":267.08552}
{"CAS":"620948-93-8","Substance Name":"Vabicaserin","IUPAC Name":"(9aS,12aR)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta[c][1,4]diazepino[6,7,1-ij]quinoline","Molecular Formula":"C15H20N2","SMILES":"[H][C@]12CCC[C@@]1([H])C1=CC=CC3=C1N(C2)CCNC3","InChI":"InChI=1/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/s2","InChIKey":"NPTIPEQJIDTVKR-NVHKGDCHNA-N","Average Mass":228.339,"Monoisotopic Mass":228.16265}
{"CAS":"139-88-8","Substance Name":"7-Ethyl-2-methyl-4-undecanolsulfate, sodium salt","IUPAC Name":"Sodium 7-ethyl-2-methylundecan-4-yl sulfate","Molecular Formula":"C14H29NaO4S","SMILES":"[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O","InChI":"InChI=1/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1/p-1","InChIKey":"FVEFRICMTUKAML-UHFFFAOYSA-M","Average Mass":316.43,"Monoisotopic Mass":316.16843}
{"CAS":"1051375-10-0","Substance Name":"GSK-1265744","IUPAC Name":"(3S,11aR)-N-[(2,4-Difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide","Molecular Formula":"C19H17F2N3O5","SMILES":"C[C@H]1CO[C@@H]2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12","InChI":"InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1","InChIKey":"WCWSTNLSLKSJPK-LKFCYVNXSA-N","Average Mass":405.358,"Monoisotopic Mass":405.11363}
{"CAS":"12013-82-0","Substance Name":"Calcium nitride","Molecular Formula":"Ca3N2","SMILES":"[N-3].[N-3].[Ca++].[Ca++].[Ca++]","InChI":"InChI=1S/3Ca.2N/q3*+2;2*-3","InChIKey":"FRHNAPNADCRMBM-UHFFFAOYSA-N","Average Mass":148.248,"Monoisotopic Mass":147.89392}
{"CAS":"629-99-2","Substance Name":"Pentacosane","IUPAC Name":"Pentacosane","Molecular Formula":"C25H52","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3","InChIKey":"YKNWIILGEFFOPE-UHFFFAOYSA-N","Average Mass":352.691,"Monoisotopic Mass":352.4069}
{"CAS":"478132-11-5","Substance Name":"(2S)-1-(8,9-Dihydropyrano[2,3-g]indazol-1(7H)-yl)-2-propanamine","IUPAC Name":"(2S)-1-(8,9-Dihydropyrano[2,3-g]indazol-1(7H)-yl)propan-2-amine","Molecular Formula":"C13H17N3O","SMILES":"C[C@H](N)CN1N=CC2=C1C1=C(OCCC1)C=C2","InChI":"InChI=1S/C13H17N3O/c1-9(14)8-16-13-10(7-15-16)4-5-12-11(13)3-2-6-17-12/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1","InChIKey":"FJRIVFVALIEIOY-VIFPVBQESA-N","Average Mass":231.299,"Monoisotopic Mass":231.13716}
{"CAS":"29870-72-2","Substance Name":"Mercury cadmium telluride","Molecular Formula":"CdHgTe","SMILES":"[Cd]=[Te]=[Hg]","InChI":"InChI=1S/Cd.Hg.Te","InChIKey":"MCMSPRNYOJJPIZ-UHFFFAOYSA-N","Average Mass":440.6,"Monoisotopic Mass":445.78023}
{"CAS":"1953-02-2","Substance Name":"Tiopronin","IUPAC Name":"N-(2-Sulfanylpropanoyl)glycine","Molecular Formula":"C5H9NO3S","SMILES":"CC(S)C(=O)NCC(O)=O","InChI":"InChI=1/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)","InChIKey":"YTGJWQPHMWSCST-UHFFFAOYSA-N","Average Mass":163.19,"Monoisotopic Mass":163.03031}
{"CAS":"910379-02-1","Substance Name":"N-{4-[(E)-(Carbamothioylhydrazono)methyl]phenyl}acetamide","IUPAC Name":"N-{4-[(E)-(2-Carbamothioylhydrazinylidene)methyl]phenyl}acetamide","Molecular Formula":"C10H12N4OS","SMILES":"CC(=O)NC1=CC=C(\\C=N\\NC(N)=S)C=C1","InChI":"InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+","InChIKey":"SRVJKTDHMYAMHA-WUXMJOGZSA-N","Average Mass":236.29,"Monoisotopic Mass":236.07318}
{"CAS":"110-41-8","Substance Name":"2-Methylundecanal","IUPAC Name":"2-Methylundecanal","Molecular Formula":"C12H24O","SMILES":"CCCCCCCCCC(C)C=O","InChI":"InChI=1/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3","InChIKey":"NFAVNWJJYQAGNB-UHFFFAOYSA-N","Average Mass":184.323,"Monoisotopic Mass":184.18272}
{"CAS":"29741-10-4","Substance Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl hexopyranosiduronic acid","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl D-glucopyranosiduronic acid","Molecular Formula":"C21H18O12","SMILES":"[H]C1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1","InChIKey":"VSUOKLTVXQRUSG-DAZJWRSOSA-N","Average Mass":462.363,"Monoisotopic Mass":462.07983}
{"CAS":"18826-29-4","Substance Name":"Naphthacene, 5,12-bis(phenylethynyl)-","IUPAC Name":"5,12-Bis(phenylethynyl)tetracene","Molecular Formula":"C34H20","SMILES":"C1=CC=C(C=C1)C#CC1=C2C=C3C=CC=CC3=CC2=C(C#CC2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C34H20/c1-3-11-25(12-4-1)19-21-31-29-17-9-10-18-30(29)32(22-20-26-13-5-2-6-14-26)34-24-28-16-8-7-15-27(28)23-33(31)34/h1-18,23-24H","InChIKey":"OUHYGBCAEPBUNA-UHFFFAOYSA-N","Average Mass":428.534,"Monoisotopic Mass":428.1565}
{"CAS":"684-93-5","Substance Name":"N-Nitroso-N-methylurea","IUPAC Name":"N-Methyl-N-nitrosourea","Molecular Formula":"C2H5N3O2","SMILES":"CN(N=O)C(N)=O","InChI":"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)","InChIKey":"ZRKWMRDKSOPRRS-UHFFFAOYSA-N","Average Mass":103.081,"Monoisotopic Mass":103.03818}
{"CAS":"3416-24-8","Substance Name":"Glucosamine","IUPAC Name":"2-Amino-2-deoxy-beta-D-glucopyranose","Molecular Formula":"C6H13NO5","SMILES":"N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1","InChIKey":"MSWZFWKMSRAUBD-QZABAPFNSA-N","Average Mass":179.172,"Monoisotopic Mass":179.07937}
{"CAS":"115464-77-2","Substance Name":"Elopiprazole","IUPAC Name":"1-(1-Benzofuran-7-yl)-4-{[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl}piperazine","Molecular Formula":"C23H22FN3O","SMILES":"FC1=CC=C(C=C1)C1=CC=C(CN2CCN(CC2)C2=CC=CC3=C2OC=C3)N1","InChI":"InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2","InChIKey":"PGNHBJGIQAEIHD-UHFFFAOYSA-N","Average Mass":375.447,"Monoisotopic Mass":375.17469}
{"CAS":"9003-39-8","Substance Name":"Polyvinylpyrrolidone","Molecular Formula":"(C6H9NO)n","SMILES":"*-CC(-*)N1CCCC1=O |$star_e;;;star_e;;;;;;$,lp:4:1,9:2,Sg:n:0,3,1,2,9,8,4,5,6,7::ht|"}
{"CAS":"5124-30-1","Substance Name":"1,1-Methylenebis(4-isocyanatocyclohexane)","IUPAC Name":"1,1'-Methylenebis(4-isocyanatocyclohexane)","Molecular Formula":"C15H22N2O2","SMILES":"O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1","InChI":"InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2","InChIKey":"KORSJDCBLAPZEQ-UHFFFAOYSA-N","Average Mass":262.353,"Monoisotopic Mass":262.16813}
{"CAS":"293-55-0","Substance Name":"Cyclononane","IUPAC Name":"Cyclononane","Molecular Formula":"C9H18","SMILES":"C1CCCCCCCC1","InChI":"InChI=1S/C9H18/c1-2-4-6-8-9-7-5-3-1/h1-9H2","InChIKey":"GPTJTTCOVDDHER-UHFFFAOYSA-N","Average Mass":126.243,"Monoisotopic Mass":126.14085}
{"CAS":"914458-19-8","Substance Name":"JWH-145","IUPAC Name":"(Naphthalen-1-yl)(1-pentyl-5-phenyl-1H-pyrrol-3-yl)methanone","Molecular Formula":"C26H25NO","SMILES":"CCCCCN1C=C(C=C1C1=CC=CC=C1)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C26H25NO/c1-2-3-9-17-27-19-22(18-25(27)21-12-5-4-6-13-21)26(28)24-16-10-14-20-11-7-8-15-23(20)24/h4-8,10-16,18-19H,2-3,9,17H2,1H3","InChIKey":"JLXYYSHMURZHKI-UHFFFAOYSA-N","Average Mass":367.492,"Monoisotopic Mass":367.19361}
{"CAS":"54010-75-2","Substance Name":"Zinc trifluoromethanesulphonate","IUPAC Name":"Zinc bis(trifluoromethanesulfonate)","Molecular Formula":"C2F6O6S2Zn","SMILES":"[Zn++].[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/2CHF3O3S.Zn/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2","InChIKey":"CITILBVTAYEWKR-UHFFFAOYSA-L","Average Mass":363.51,"Monoisotopic Mass":361.83319}
{"CAS":"53772-82-0","Substance Name":"cis-Flupentixol","IUPAC Name":"2-(4-{(3Z)-3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol","Molecular Formula":"C23H25F3N2OS","SMILES":"OCCN1CCN(CC\\C=C2\\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1","InChI":"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-","InChIKey":"NJMYODHXAKYRHW-DVZOWYKESA-N","Average Mass":434.52,"Monoisotopic Mass":434.16397}
{"CAS":"58-05-9","Substance Name":"Folinic acid","IUPAC Name":"N-(4-{[(2-Amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid","Molecular Formula":"C20H23N7O7","SMILES":"NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1","InChI":"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1","InChIKey":"VVIAGPKUTFNRDU-ABLWVSNPSA-N","Average Mass":473.446,"Monoisotopic Mass":473.1659}
{"CAS":"535-96-6","Substance Name":"(E)-3-(3,4-Dihydroxyphenyl)-1-(4-(beta-D-glucopyranosyloxy)-2,3-dihydroxyphenyl)-2-propen-1-one","Molecular Formula":"C21H22O11","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C(C(=O)\\C=C\\C3=CC=C(O)C(O)=C3)C(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1","InChIKey":"XGEYXJDOVMEJNG-HTFDPZBKSA-N","Average Mass":450.396,"Monoisotopic Mass":450.11621}
{"CAS":"480-40-0","Substance Name":"Chrysin","IUPAC Name":"5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O4","SMILES":"OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=CC=C1","InChI":"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H","InChIKey":"RTIXKCRFFJGDFG-UHFFFAOYSA-N","Average Mass":254.241,"Monoisotopic Mass":254.05791}
{"CAS":"504-60-9","Substance Name":"1,3-Pentadiene","IUPAC Name":"Penta-1,3-diene","Molecular Formula":"C5H8","SMILES":"CC=CC=C","InChI":"InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3","InChIKey":"PMJHHCWVYXUKFD-UHFFFAOYSA-N","Average Mass":68.119,"Monoisotopic Mass":68.0626}
{"CAS":"1062-98-2","Substance Name":"Adenosine 5′-(pentahydrogen tetraphosphate)","IUPAC Name":"5'-O-{Hydroxy[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]phosphoryl}adenosine","Molecular Formula":"C10H17N5O16P4","SMILES":"NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1","InChI":"InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","InChIKey":"WWMWAMFHUSTZTA-KQYNXXCUSA-N","Average Mass":587.16,"Monoisotopic Mass":586.96208}
{"CAS":"7200-25-1","Substance Name":"DL-Arginine","IUPAC Name":"Arginine","Molecular Formula":"C6H14N4O2","SMILES":"NC(CCCNC(N)=N)C(O)=O","InChI":"InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)","InChIKey":"ODKSFYDXXFIFQN-UHFFFAOYSA-N","Average Mass":174.204,"Monoisotopic Mass":174.11168}
{"CAS":"86780-90-7","Substance Name":"Aranidipine","IUPAC Name":"Methyl 2-oxopropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C19H20N2O7","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC(C)=O","InChI":"InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3","InChIKey":"NCUCGYYHUFIYNU-UHFFFAOYSA-N","Average Mass":388.376,"Monoisotopic Mass":388.12705}
{"CAS":"17313-52-9","Substance Name":"Centaureidin","IUPAC Name":"5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O8","SMILES":"COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O","InChI":"InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3","InChIKey":"BZXULYMZYPRZOG-UHFFFAOYSA-N","Average Mass":360.318,"Monoisotopic Mass":360.08452}
{"CAS":"3149-68-6","Substance Name":"1-O-Methyl-D-glucopyranose","IUPAC Name":"Methyl D-glucopyranoside","Molecular Formula":"C7H14O6","SMILES":"COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1","InChIKey":"HOVAGTYPODGVJG-WLDMJGECSA-N","Average Mass":194.183,"Monoisotopic Mass":194.07904}
{"CAS":"62904-71-6","Substance Name":"Doxpicomine","IUPAC Name":"(R)-1-(1,3-Dioxan-5-yl)-N,N-dimethyl-1-(pyridin-3-yl)methanamine","Molecular Formula":"C12H18N2O2","SMILES":"CN(C)[C@H](C1COCOC1)C1=CN=CC=C1","InChI":"InChI=1S/C12H18N2O2/c1-14(2)12(10-4-3-5-13-6-10)11-7-15-9-16-8-11/h3-6,11-12H,7-9H2,1-2H3/t12-/m0/s1","InChIKey":"SMZVRZPJXBGNFT-LBPRGKRZSA-N","Average Mass":222.288,"Monoisotopic Mass":222.13683}
{"CAS":"50864-67-0","Substance Name":"Barium polysulfide"}
{"CAS":"289-78-1","Substance Name":"Stannin","IUPAC Name":"Stannine","Molecular Formula":"C5H6Sn","SMILES":"C1=CC=[Sn]C=C1","InChI":"InChI=1S/C5H5.Sn.H/c1-3-5-4-2;;/h1-5H;;/b3-1?,5-4-;;","InChIKey":"USOBSXNBGFXQQW-RJPIHQCFSA-N","Average Mass":184.813,"Monoisotopic Mass":185.94915}
{"CAS":"23627-89-6","Substance Name":"2,3-Naphthalocyanine","IUPAC Name":"(2Z,15Z,27Z,40Z)-2,15,28,41,53,54,55,56-Octaazatridecacyclo[40.10.1.1~3,14~.1~16,27~.1~29,40~.0~4,13~.0~6,11~.0~17,26~.0~19,24~.0~30,39~.0~32,37~.0~43,52~.0~45,50~]hexapentaconta-1(53),2,4(13),5,7,9,1\n1,14(56),15,17(26),18,20,22,24,27,29(54),30(39),31,33,35,37,40,43(52),44,46,48,50-heptacosaene (non-preferred name)","Molecular Formula":"C48H26N8","SMILES":"N1\\C2=N/C3=N/C(=N\\C4N=C(\\N=C5/N=C(/N=C1/C1=C2C=C2C=CC=CC2=C1)C1=C5C=C2C=CC=CC2=C1)C1=C4C=C2C=CC=CC2=C1)/C1=C3C=C2C=CC=CC2=C1","InChI":"InChI=1/C48H26N8/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41/h1-24,41H,(H,49,50,51,52,53,54,55,56)","InChIKey":"FLKOPCAWDAEBCX-UHFFFAOYSA-N","Average Mass":714.792,"Monoisotopic Mass":714.22804}
{"CAS":"63-89-8","Substance Name":"Colfosceril palmitate","IUPAC Name":"(2R)-2,3-Bis(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate","Molecular Formula":"C40H80NO8P","SMILES":"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC","InChI":"InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1","InChIKey":"KILNVBDSWZSGLL-KXQOOQHDSA-N","Average Mass":734.053,"Monoisotopic Mass":733.56216}
{"CAS":"870888-46-3","Substance Name":"4-(3-endo-Hydroxy-8-azabicyclo(3.2.1)oct-8-yl)naphthalene-1-carbonitrile","Molecular Formula":"C18H18N2O","SMILES":"O[C@@H]1C[C@@H]2CC[C@H](C1)N2C1=CC=C(C#N)C2=CC=CC=C12","InChI":"InChI=1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2/t13-,14+,15+","InChIKey":"ATKWLNSCJYLXPF-FICVDOATSA-N","Average Mass":278.355,"Monoisotopic Mass":278.14191}
{"CAS":"862281-92-3","Substance Name":"PF-00446687","Molecular Formula":"C28H36F2N2O2","SMILES":"C[C@H]1CN(C[C@@H](C)[C@]1(O)C1=CC=CC=C1)C(=O)[C@@H]1CN(C[C@H]1C1=CC=C(F)C=C1F)C(C)(C)C","InChI":"InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1","InChIKey":"WHPJOAUPIZDJNX-AGGGUQDCSA-N","Average Mass":470.605,"Monoisotopic Mass":470.27449}
{"CAS":"23089-26-1","Substance Name":"Levomenol","IUPAC Name":"(2S)-6-Methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol","Molecular Formula":"C15H26O","SMILES":"CC(C)=CCC[C@](C)(O)[C@H]1CCC(C)=CC1","InChI":"InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1","InChIKey":"RGZSQWQPBWRIAQ-CABCVRRESA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"54182-58-0","Substance Name":"Sucrose octasulfate-aluminum complex","Molecular Formula":"C12H46Al16O67S8","SMILES":"O[Al](O)[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@](COS(=O)(=O)O[Al](O)O)(O[C@H]2O[C@H](COS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@H]2OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O","InChI":"InChI=1S/C12H22O35S8.16Al.32H2O/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;;;;;;;;;;32*1H2/q;8*+2;8*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-40/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1................................................/s1","InChIKey":"PUNMAODQIVRTTN-PIPKHVHYSA-A","Average Mass":1950.62,"Monoisotopic Mass":1949.50042}
{"CAS":"165800-04-4","Substance Name":"Eperezolid","IUPAC Name":"N-{[(5S)-3-{3-Fluoro-4-[4-(hydroxyacetyl)piperazin-1-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide","Molecular Formula":"C18H23FN4O5","SMILES":"CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCN(CC1)C(=O)CO","InChI":"InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)/t14-/m0/s1","InChIKey":"SIMWTRCFFSTNMG-AWEZNQCLSA-N","Average Mass":394.403,"Monoisotopic Mass":394.16525}
{"CAS":"7789-24-4","Substance Name":"Lithium fluoride","IUPAC Name":"Lithium fluoride","Molecular Formula":"FLi","SMILES":"[Li]F","InChI":"InChI=1S/FH.Li/h1H;/q;+1/p-1","InChIKey":"PQXKHYXIUOZZFA-UHFFFAOYSA-M","Average Mass":25.94,"Monoisotopic Mass":26.01441}
{"CAS":"NOCAS_1029851","Substance Name":"SoRI-9409","Molecular Formula":"C29H27ClN2O3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CC1=C2N=CC(=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C29H27ClN2O3/c30-21-6-3-17(4-7-21)20-11-19-13-29(34)23-12-18-5-8-22(33)26-24(18)28(29,27(35-26)25(19)31-14-20)9-10-32(23)15-16-1-2-16/h3-8,11,14,16,23,27,33-34H,1-2,9-10,12-13,15H2/t23-,27+,28+,29-/m1/s1","InChIKey":"WRVDUHKCIPYGNZ-FQYQUSJJSA-N","Average Mass":487,"Monoisotopic Mass":486.17102}
{"CAS":"154-93-8","Substance Name":"N,N'-Bis(2-chloroethyl)-N-nitrosourea","IUPAC Name":"N,N'-Bis(2-chloroethyl)-N-nitrosourea","Molecular Formula":"C5H9Cl2N3O2","SMILES":"ClCCNC(=O)N(CCCl)N=O","InChI":"InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)","InChIKey":"DLGOEMSEDOSKAD-UHFFFAOYSA-N","Average Mass":214.05,"Monoisotopic Mass":213.00718}
{"CAS":"1112937-64-0","Substance Name":"2-Ethylamino-1-(3,4-methylenedioxyphenyl)propan-1-one","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-2-(ethylamino)propan-1-one","Molecular Formula":"C12H15NO3","SMILES":"CCNC(C)C(=O)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3","InChIKey":"MJEMIOXXNCZZFK-UHFFFAOYSA-N","Average Mass":221.256,"Monoisotopic Mass":221.10519}
{"CAS":"56211-40-6","Substance Name":"Torsemide","IUPAC Name":"4-(3-Methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide","Molecular Formula":"C16H20N4O3S","SMILES":"CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC(C)=CC=C2)C=CN=C1","InChI":"InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)","InChIKey":"NGBFQHCMQULJNZ-UHFFFAOYSA-N","Average Mass":348.42,"Monoisotopic Mass":348.12561}
{"CAS":"1196109-52-0","Substance Name":"N-(Pyridin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxamide","IUPAC Name":"N-(Pyridin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxamide","Molecular Formula":"C24H23F3N4O2","SMILES":"FC(F)(F)C1=CN=C(OC2=CC=CC(CC3CCN(CC3)C(=O)NC3=CN=CC=C3)=C2)C=C1","InChI":"InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32)","InChIKey":"NBOJHRYUGLRASX-UHFFFAOYSA-N","Average Mass":456.469,"Monoisotopic Mass":456.17731}
{"CAS":"556-50-3","Substance Name":"Glycine, glycyl-","IUPAC Name":"Glycylglycine","Molecular Formula":"C4H8N2O3","SMILES":"NCC(=O)NCC(O)=O","InChI":"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","InChIKey":"YMAWOPBAYDPSLA-UHFFFAOYSA-N","Average Mass":132.119,"Monoisotopic Mass":132.05349}
{"CAS":"55837-29-1","Substance Name":"(+/-)-Tiropramide","IUPAC Name":"Nalpha-Benzoyl-O-[2-(diethylamino)ethyl]-N,N-dipropyltyrosinamide","Molecular Formula":"C28H41N3O3","SMILES":"CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)NC(=O)C1=CC=CC=C1","InChI":"InChI=1/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)","InChIKey":"FDBWMYOFXWMGEY-UHFFFAOYSA-N","Average Mass":467.654,"Monoisotopic Mass":467.31479}
{"CAS":"23525-22-6","Substance Name":"Arsinous cyanide, diphenyl-","IUPAC Name":"Diphenylarsinous cyanide","Molecular Formula":"C13H10AsN","SMILES":"N#C[As](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H10AsN/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H","InChIKey":"BDHNJKLLVSRGDK-UHFFFAOYSA-N","Average Mass":255.152,"Monoisotopic Mass":255.00292}
{"CAS":"870281-82-6","Substance Name":"Idelalisib","IUPAC Name":"5-Fluoro-3-phenyl-2-{(1S)-1-[(9H-purin-6-yl)amino]propyl}quinazolin-4(3H)-one","Molecular Formula":"C22H18FN7O","SMILES":"CC[C@H](NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1","InChI":"InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1","InChIKey":"IFSDAJWBUCMOAH-HNNXBMFYSA-N","Average Mass":415.432,"Monoisotopic Mass":415.15569}
{"CAS":"10210-68-1","Substance Name":"Dicobalt octacarbonyl","Molecular Formula":"C8Co2O8","SMILES":"O=[C--]1[Co++]2([C-]#[O+])([C-]#[O+])([C-]#[O+])[C--](=O)[Co++]12([C-]#[O+])([C-]#[O+])[C-]#[O+]","InChI":"InChI=1S/8CO.2Co/c8*1-2;;/q;;;;;;2*-2;2*+2","InChIKey":"DNSOBZYUKVUICX-UHFFFAOYSA-N","Average Mass":341.946,"Monoisotopic Mass":341.82571}
{"CAS":"94-93-9","Substance Name":"N,N'-Bis(salicylidene)ethylenediamine","IUPAC Name":"2,2'-{Ethane-1,2-diylbis[azanylylidene-(E)-methanylylidene]}diphenol","Molecular Formula":"C16H16N2O2","SMILES":"OC1=CC=CC=C1\\C=N\\CC\\N=C\\C1=CC=CC=C1O","InChI":"InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2/b17-11+,18-12+","InChIKey":"VEUMANXWQDHAJV-JYFOCSDGSA-N","Average Mass":268.316,"Monoisotopic Mass":268.12118}
{"CAS":"97682-44-5","Substance Name":"Irinotecan","IUPAC Name":"(4S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate","Molecular Formula":"C33H38N4O6","SMILES":"CCC1=C2C=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O","InChI":"InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1","InChIKey":"UWKQSNNFCGGAFS-XIFFEERXSA-N","Average Mass":586.689,"Monoisotopic Mass":586.27913}
{"CAS":"19542-59-7","Substance Name":"(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,10,10a-tetrahydro-1H-benzo[c]chromene-1,4(6H)-dione","Molecular Formula":"C21H28O3","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=C2C(=O)C=C(CCCCC)C1=O","InChI":"InChI=1S/C21H28O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16-/m1/s1","InChIKey":"GOZGLSHDDOJPJS-HZPDHXFCSA-N","Average Mass":328.452,"Monoisotopic Mass":328.20385}
{"CAS":"43217-28-3","Substance Name":"2-Chloro-9,10-diphenylanthracene","IUPAC Name":"2-Chloro-9,10-diphenylanthracene","Molecular Formula":"C26H17Cl","SMILES":"ClC1=CC2=C(C3=CC=CC=C3)C3=CC=CC=C3C(C3=CC=CC=C3)=C2C=C1","InChI":"InChI=1S/C26H17Cl/c27-20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18/h1-17H","InChIKey":"PLMFIWDPKYXMGE-UHFFFAOYSA-N","Average Mass":364.87,"Monoisotopic Mass":364.10188}
{"CAS":"191617-93-3","Substance Name":"Kraton Liquid L 1203"}
{"CAS":"13708-79-7","Substance Name":"Curium fluoride (CmF3)","IUPAC Name":"Curium(3+) trifluoride","Molecular Formula":"CmF3","SMILES":"F[Cm](F)F","InChI":"InChI=1S/Cm.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"MUNGJJJNUHCGTO-UHFFFAOYSA-K","Average Mass":303.995,"Monoisotopic Mass":303.995}
{"CAS":"21947-87-5","Substance Name":"[(1R,2R,3S,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-3-yl][(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]borane","Molecular Formula":"C20H35B","SMILES":"[H][C@]12C[C@@]([H])([C@H](C)[C@@]([H])(B[C@@]3([H])C[C@]4([H])C[C@]([H])([C@@H]3C)C4(C)C)C1)C2(C)C","InChI":"InChI=1S/C20H35B/c1-11-15-7-13(19(15,3)4)9-17(11)21-18-10-14-8-16(12(18)2)20(14,5)6/h11-18,21H,7-10H2,1-6H3/t11-,12-,13-,14-,15-,16+,17-,18-/m0/s1","InChIKey":"KBGJOMVTAXYPAG-HEOTYWOFSA-N","Average Mass":286.31,"Monoisotopic Mass":286.28318}
{"CAS":"149-57-5","Substance Name":"2-Ethylhexanoic acid","IUPAC Name":"2-Ethylhexanoic acid","Molecular Formula":"C8H16O2","SMILES":"CCCCC(CC)C(O)=O","InChI":"InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)","InChIKey":"OBETXYAYXDNJHR-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"128-53-0","Substance Name":"Maleic acid N-ethylimide","IUPAC Name":"1-Ethyl-1H-pyrrole-2,5-dione","Molecular Formula":"C6H7NO2","SMILES":"CCN1C(=O)C=CC1=O","InChI":"InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3","InChIKey":"HDFGOPSGAURCEO-UHFFFAOYSA-N","Average Mass":125.127,"Monoisotopic Mass":125.04768}
{"CAS":"73-32-5","Substance Name":"L-Isoleucine","IUPAC Name":"L-Isoleucine","Molecular Formula":"C6H13NO2","SMILES":"CC[C@H](C)[C@H](N)C(O)=O","InChI":"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","InChIKey":"AGPKZVBTJJNPAG-WHFBIAKZSA-N","Average Mass":131.175,"Monoisotopic Mass":131.09463}
{"CAS":"58-64-0","Substance Name":"Adenosine 5′-(trihydrogen diphosphate)","IUPAC Name":"Adenosine 5'-(trihydrogen diphosphate)","Molecular Formula":"C10H15N5O10P2","SMILES":"[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","InChIKey":"XTWYTFMLZFPYCI-KQYNXXCUSA-N","Average Mass":427.203,"Monoisotopic Mass":427.02942}
{"CAS":"304-21-2","Substance Name":"Harmaline","IUPAC Name":"7-Methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole","Molecular Formula":"C13H14N2O","SMILES":"COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1","InChI":"InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3","InChIKey":"RERZNCLIYCABFS-UHFFFAOYSA-N","Average Mass":214.268,"Monoisotopic Mass":214.11061}
{"CAS":"1271-66-5","Substance Name":"Dimethyltitanocene","IUPAC Name":"Bis[(1,2,3,4,5-eta)-cyclopentadienyl](dimethyl)titanium(4+)","Molecular Formula":"C12H16Ti","SMILES":"[Ti+4]12345678([C]9(=[C]1(C2([H-])[C]3(=[C]49[H])[H])[H])[H])([C]1(=[C]5(C6([H-])[C]7(=[C]81[H])[H])[H])[H])(C([H])([H])[H])C([H])([H])[H]","InChI":"InChI=1S/2C5H5.2CH3.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H3;/q2*-1;;;+4","InChIKey":"XEXIVHHRAPJOHE-UHFFFAOYSA-N","Average Mass":208.126,"Monoisotopic Mass":208.07205}
{"CAS":"17301-53-0","Substance Name":"Docosyltrimethylammonium chloride","IUPAC Name":"N,N,N-Trimethyldocosan-1-aminium chloride","Molecular Formula":"C25H54ClN","SMILES":"[Cl-].CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C","InChI":"InChI=1S/C25H54N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;/h5-25H2,1-4H3;1H/q+1;/p-1","InChIKey":"YSJGOMATDFSEED-UHFFFAOYSA-M","Average Mass":404.16,"Monoisotopic Mass":403.39448}
{"CAS":"192463-40-4","Substance Name":"(S)-Phanephos"}
{"CAS":"135722-25-7","Substance Name":"S 14506","IUPAC Name":"4-Fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide","Molecular Formula":"C24H26FN3O2","SMILES":"COC1=CC2=C(C=CC=C2N2CCN(CCNC(=O)C3=CC=C(F)C=C3)CC2)C=C1","InChI":"InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)","InChIKey":"IFMQODYDAUKKEN-UHFFFAOYSA-N","Average Mass":407.489,"Monoisotopic Mass":407.2009}
{"CAS":"3244-75-5","Substance Name":"Methylmethaqualone","IUPAC Name":"3-(2,4-Dimethylphenyl)-2-methylquinazolin-4(3H)-one--hydrogen chloride (1/1)","Molecular Formula":"C17H17ClN2O","SMILES":"Cl.CC1=CC(C)=C(C=C1)N1C(C)=NC2=CC=CC=C2C1=O","InChI":"InChI=1S/C17H16N2O.ClH/c1-11-8-9-16(12(2)10-11)19-13(3)18-15-7-5-4-6-14(15)17(19)20;/h4-10H,1-3H3;1H","InChIKey":"PNHQZTQFMOESPU-UHFFFAOYSA-N","Average Mass":300.79,"Monoisotopic Mass":300.10294}
{"CAS":"1141080-15-0","Substance Name":"5-(3-Chloro-4-fluorophenyl)-1,3-dihydro-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-5-yl)-2H-indol-2-one","IUPAC Name":"5-(3-Chloro-4-fluorophenyl)-3-methyl-3-[(pyrimidin-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1,3-dihydro-2H-indol-2-one","Molecular Formula":"C22H16ClFN6O","SMILES":"CC1(CC2=CN=CN=C2)C(=O)N(C2=NC=NN2)C2=C1C=C(C=C2)C1=CC(Cl)=C(F)C=C1","InChI":"InChI=1/C22H16ClFN6O/c1-22(8-13-9-25-11-26-10-13)16-6-14(15-2-4-18(24)17(23)7-15)3-5-19(16)30(20(22)31)21-27-12-28-29-21/h2-7,9-12H,8H2,1H3,(H,27,28,29)","InChIKey":"OABSWPUPIHULMQ-UHFFFAOYSA-N","Average Mass":434.86,"Monoisotopic Mass":434.10582}
{"CAS":"680590-49-2","Substance Name":"EMPA","Molecular Formula":"C23H26N4O4S","SMILES":"CCN(CC1=CN=CC=C1)C(=O)CN(C1=CN=C(OC)C=C1)S(=O)(=O)C1=C(C)C=CC=C1","InChI":"InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3","InChIKey":"KJPHTXTWFHVJIG-UHFFFAOYSA-N","Average Mass":454.55,"Monoisotopic Mass":454.16748}
{"CAS":"288383-20-0","Substance Name":"Cediranib","IUPAC Name":"4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline","Molecular Formula":"C25H27FN4O3","SMILES":"COC1=CC2=C(C=C1OCCCN1CCCC1)N=CN=C2OC1=C(F)C2=C(NC(C)=C2)C=C1","InChI":"InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3","InChIKey":"XXJWYDDUDKYVKI-UHFFFAOYSA-N","Average Mass":450.514,"Monoisotopic Mass":450.20672}
{"CAS":"68986-76-5","Substance Name":"Copper(I)-thiophene-2-carboxylate","IUPAC Name":"Copper(1+) thiophene-2-carboxylate","Molecular Formula":"C5H3CuO2S","SMILES":"[Cu+].[O-]C(=O)C1=CC=CS1","InChI":"InChI=1S/C5H4O2S.Cu/c6-5(7)4-2-1-3-8-4;/h1-3H,(H,6,7);/q;+1/p-1","InChIKey":"SFJMFSWCBVEHBA-UHFFFAOYSA-M","Average Mass":190.68,"Monoisotopic Mass":189.91497}
{"CAS":"110-17-8","Substance Name":"Fumaric acid","IUPAC Name":"(2E)-But-2-enedioic acid","Molecular Formula":"C4H4O4","SMILES":"OC(=O)\\C=C\\C(O)=O","InChI":"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+","InChIKey":"VZCYOOQTPOCHFL-OWOJBTEDSA-N","Average Mass":116.072,"Monoisotopic Mass":116.01096}
{"CAS":"52-31-3","Substance Name":"Cyclobarbital","IUPAC Name":"5-(Cyclohex-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C12H16N2O3","SMILES":"CCC1(C(=O)NC(=O)NC1=O)C1=CCCCC1","InChI":"InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)","InChIKey":"WTYGAUXICFETTC-UHFFFAOYSA-N","Average Mass":236.271,"Monoisotopic Mass":236.11609}
{"CAS":"504-77-8","Substance Name":"Oxazoline","IUPAC Name":"4,5-Dihydro-1,3-oxazole","Molecular Formula":"C3H5NO","SMILES":"C1CN=CO1","InChI":"InChI=1S/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2","InChIKey":"IMSODMZESSGVBE-UHFFFAOYSA-N","Average Mass":71.079,"Monoisotopic Mass":71.03711}
{"CAS":"13682-92-3","Substance Name":"Dihydroxyaluminium glycinate","IUPAC Name":"Aluminium hydroxide aminoacetate (1/2/1)","Molecular Formula":"C2H6AlNO4","SMILES":"NCC(=O)O[Al](O)O","InChI":"InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+3;;/p-3","InChIKey":"BWZOPYPOZJBVLQ-UHFFFAOYSA-K","Average Mass":135.055,"Monoisotopic Mass":135.01122}
{"CAS":"1143503-69-8","Substance Name":"Ixekizumab"}
{"CAS":"16405-35-9","Substance Name":"Platinum(2+) potassium chloride--ethene--water (1/1/3/1/1)","IUPAC Name":"Platinum(2+) potassium chloride--ethene--water (1/1/3/1/1)","Molecular Formula":"C2H6Cl3KOPt","SMILES":"O.[Cl-].[Cl-].[Cl-].[K+].[Pt++].C=C","InChI":"InChI=1S/C2H4.3ClH.K.H2O.Pt/c1-2;;;;;;/h1-2H2;3*1H;;1H2;/q;;;;+1;;+2/p-3","InChIKey":"DCEGWIMEFFONKJ-UHFFFAOYSA-K","Average Mass":386.6,"Monoisotopic Mass":384.87692}
{"CAS":"538-75-0","Substance Name":"Dicyclohexylcarbodiimide","IUPAC Name":"N,N'-Dicyclohexylmethanediimine","Molecular Formula":"C13H22N2","SMILES":"C1CCC(CC1)N=C=NC1CCCCC1","InChI":"InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2","InChIKey":"QOSSAOTZNIDXMA-UHFFFAOYSA-N","Average Mass":206.333,"Monoisotopic Mass":206.1783}
{"CAS":"14937-32-7","Substance Name":"1,2,3,4,6-Pentagalloyl glucose","Molecular Formula":"C41H32O26","SMILES":"[H][C@]1(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1","InChIKey":"QJYNZEYHSMRWBK-NIKIMHBISA-N","Average Mass":940.681,"Monoisotopic Mass":940.11818}
{"CAS":"166240-51-3","Substance Name":"Beta-Araneosene","Molecular Formula":"C20H32","SMILES":"CC(C)=C1CC[C@@]2(C)C\\C=C(C)\\CC\\C=C(C)\\CC[C@H]12","InChI":"InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,19H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t19-,20-/m1/s1","InChIKey":"VSEDLQDFSQWMRG-WSHNDMGWSA-N","Average Mass":272.476,"Monoisotopic Mass":272.2504}
{"CAS":"87913-26-6","Substance Name":"Bromantane","IUPAC Name":"N-(4-Bromophenyl)adamantan-2-amine","Molecular Formula":"C16H20BrN","SMILES":"[H]C12CC3([H])CC([H])(C1)C(NC1=CC=C(Br)C=C1)C([H])(C2)C3","InChI":"InChI=1S/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2","InChIKey":"LWJALJDRFBXHKX-UHFFFAOYSA-N","Average Mass":306.247,"Monoisotopic Mass":305.07791}
{"CAS":"1603-84-5","Substance Name":"Carbonyl selenide","IUPAC Name":"Selanylidenemethanone","Molecular Formula":"COSe","SMILES":"O=C=[Se]","InChI":"InChI=1S/COSe/c2-1-3","InChIKey":"RQZJHKMUYSXABM-UHFFFAOYSA-N","Average Mass":106.981,"Monoisotopic Mass":107.91144}
{"CAS":"39968-33-7","Substance Name":"3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-","IUPAC Name":"3H-[1,2,3]Triazolo[4,5-b]pyridin-3-ol","Molecular Formula":"C5H4N4O","SMILES":"ON1N=NC2=CC=CN=C12","InChI":"InChI=1S/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H","InChIKey":"FPIRBHDGWMWJEP-UHFFFAOYSA-N","Average Mass":136.114,"Monoisotopic Mass":136.03851}
{"CAS":"107-18-6","Substance Name":"Allyl alcohol","IUPAC Name":"Prop-2-en-1-ol","Molecular Formula":"C3H6O","SMILES":"OCC=C","InChI":"InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2","InChIKey":"XXROGKLTLUQVRX-UHFFFAOYSA-N","Average Mass":58.08,"Monoisotopic Mass":58.04187}
{"CAS":"3268-49-3","Substance Name":"3-(Methylthio)propanal","IUPAC Name":"3-(Methylsulfanyl)propanal","Molecular Formula":"C4H8OS","SMILES":"CSCCC=O","InChI":"InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3","InChIKey":"CLUWOWRTHNNBBU-UHFFFAOYSA-N","Average Mass":104.17,"Monoisotopic Mass":104.02959}
{"CAS":"544-92-3","Substance Name":"Copper cyanide","IUPAC Name":"Copper(1+) cyanide","Molecular Formula":"CCuN","SMILES":"[Cu+].[C-]#N","InChI":"InChI=1S/CN.Cu/c1-2;/q-1;+1","InChIKey":"DOBRDRYODQBAMW-UHFFFAOYSA-N","Average Mass":89.564,"Monoisotopic Mass":88.93267}
{"CAS":"28752-68-3","Substance Name":"2,2'-Azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid","IUPAC Name":"(2Z)-3-Ethyl-2-[(2E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazinylidene]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid","Molecular Formula":"C18H18N4O6S4","SMILES":"CCN1\\C(SC2=CC(=CC=C12)S(O)(=O)=O)=N/N=C1\\SC2=CC(=CC=C2N1CC)S(O)(=O)=O","InChI":"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18+","InChIKey":"ZTOJFFHGPLIVKC-YAFCTCPESA-N","Average Mass":514.6,"Monoisotopic Mass":514.01092}
{"CAS":"591-78-6","Substance Name":"2-Hexanone","IUPAC Name":"Hexan-2-one","Molecular Formula":"C6H12O","SMILES":"CCCCC(C)=O","InChI":"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3","InChIKey":"QQZOPKMRPOGIEB-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"10025-67-9","Substance Name":"Sulfur monochloride","Molecular Formula":"Cl2S2","SMILES":"ClSSCl","InChI":"InChI=1S/Cl2S2/c1-3-4-2","InChIKey":"PXJJSXABGXMUSU-UHFFFAOYSA-N","Average Mass":135.02,"Monoisotopic Mass":133.88185}
{"CAS":"1314-13-2","Substance Name":"Zinc oxide","IUPAC Name":"Zinc oxide","Molecular Formula":"OZn","SMILES":"[O--].[Zn++]","InChI":"InChI=1S/O.Zn/q-2;+2","InChIKey":"RNWHGQJWIACOKP-UHFFFAOYSA-N","Average Mass":81.38,"Monoisotopic Mass":79.92406}
{"CAS":"7788-98-9","Substance Name":"Ammonium chromate ((NH4)2CrO4)","IUPAC Name":"Diammonium tetraoxidochromate(2-)","Molecular Formula":"CrH8N2O4","SMILES":"[NH4+].[NH4+].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.2H3N.4O/h;2*1H3;;;;/q;;;;;2*-1/p+2","InChIKey":"MFFLHUNPSHBKRG-UHFFFAOYSA-P","Average Mass":152.07,"Monoisotopic Mass":151.98891}
{"CAS":"497-76-7","Substance Name":"Arbutin","IUPAC Name":"4-Hydroxyphenyl beta-D-glucopyranoside","Molecular Formula":"C12H16O7","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1","InChIKey":"BJRNKVDFDLYUGJ-RMPHRYRLSA-N","Average Mass":272.253,"Monoisotopic Mass":272.0896}
{"CAS":"881413-29-2","Substance Name":"N-[1-[(4,4-Difluorocyclohexyl)methyl]-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl]ethanesulfonamide","IUPAC Name":"N-{2-tert-Butyl-1-[(4,4-difluorocyclohexyl)methyl]-1H-benzimidazol-5-yl}ethanesulfonamide","Molecular Formula":"C20H29F2N3O2S","SMILES":"CCS(=O)(=O)NC1=CC=C2N(CC3CCC(F)(F)CC3)C(=NC2=C1)C(C)(C)C","InChI":"InChI=1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3","InChIKey":"ZAGGGZCIFUQHOH-UHFFFAOYSA-N","Average Mass":413.53,"Monoisotopic Mass":413.19486}
{"CAS":"98755-22-7","Substance Name":"Pseudoisoeugenol","Molecular Formula":"C10H12O2","SMILES":"COC1=CC=C(O)C(\\C=C\\C)=C1","InChI":"InChI=1S/C10H12O2/c1-3-4-8-7-9(12-2)5-6-10(8)11/h3-7,11H,1-2H3/b4-3+","InChIKey":"CNTCZYAGRDSWBW-ONEGZZNKSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"7758-97-6","Substance Name":"Lead(II) chromate","Molecular Formula":"CrO4Pb","SMILES":"[Pb++].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.4O.Pb/q;;;2*-1;+2","InChIKey":"MOUPNEIJQCETIW-UHFFFAOYSA-N","Average Mass":323.2,"Monoisotopic Mass":323.89682}
{"CAS":"630-01-3","Substance Name":"Hexacosane","IUPAC Name":"Hexacosane","Molecular Formula":"C26H54","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3","InChIKey":"HMSWAIKSFDFLKN-UHFFFAOYSA-N","Average Mass":366.718,"Monoisotopic Mass":366.42255}
{"CAS":"520-31-0","Substance Name":"Tricetin","IUPAC Name":"5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O7","SMILES":"OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H","InChIKey":"ARSRJFRKVXALTF-UHFFFAOYSA-N","Average Mass":302.238,"Monoisotopic Mass":302.04265}
{"CAS":"6809-52-5","Substance Name":"Teprenone","IUPAC Name":"(9E,13E)-6,10,14,18-Tetramethylnonadeca-5,9,13,17-tetraen-2-one","Molecular Formula":"C23H38O","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CCC(C)=CCCC(C)=O","InChI":"InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17?","InChIKey":"HUCXKZBETONXFO-AJDZVAQLSA-N","Average Mass":330.556,"Monoisotopic Mass":330.29227}
{"CAS":"4276-09-9","Substance Name":"D-Valinol","IUPAC Name":"(2R)-2-Amino-3-methylbutan-1-ol","Molecular Formula":"C5H13NO","SMILES":"CC(C)[C@@H](N)CO","InChI":"InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m0/s1","InChIKey":"NWYYWIJOWOLJNR-YFKPBYRVSA-N","Average Mass":103.165,"Monoisotopic Mass":103.09971}
{"CAS":"2149-82-8","Substance Name":"Orotidine 5′-monophosphate","IUPAC Name":"6-Carboxyuridine 5'-(dihydrogen phosphate)","Molecular Formula":"C10H13N2O11P","SMILES":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O","InChI":"InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1","InChIKey":"KYOBSHFOBAOFBF-XVFCMESISA-N","Average Mass":368.191,"Monoisotopic Mass":368.0257}
{"CAS":"36288-76-3","Substance Name":"5-Hydroxy-N,N-diisopropyltryptamine","IUPAC Name":"3-{2-[Di(propan-2-yl)amino]ethyl}-1H-indol-5-ol","Molecular Formula":"C16H24N2O","SMILES":"CC(C)N(CCC1=CNC2=C1C=C(O)C=C2)C(C)C","InChI":"InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)8-7-13-10-17-16-6-5-14(19)9-15(13)16/h5-6,9-12,17,19H,7-8H2,1-4H3","InChIKey":"HWOLNTJLIUHEOG-UHFFFAOYSA-N","Average Mass":260.381,"Monoisotopic Mass":260.18886}
{"CAS":"10361-84-9","Substance Name":"Scandium(III) chloride","IUPAC Name":"Scandium trichloride","Molecular Formula":"Cl3Sc","SMILES":"Cl[Sc](Cl)Cl","InChI":"InChI=1S/3ClH.Sc/h3*1H;/q;;;+3/p-3","InChIKey":"DVMZCYSFPFUKKE-UHFFFAOYSA-K","Average Mass":151.31,"Monoisotopic Mass":149.86247}
{"CAS":"16962-07-5","Substance Name":"Aluminum borohydride","Molecular Formula":"AlB3H12","SMILES":"[BH4-].[BH4-].[BH4-].[Al+3]","InChI":"InChI=1S/Al.3BH4/h;3*1H4/q+3;3*-1","InChIKey":"LNJYEMMRSAGORU-UHFFFAOYSA-N","Average Mass":71.51,"Monoisotopic Mass":72.10335}
{"CAS":"2370-18-5","Substance Name":"Galvinoxyl","IUPAC Name":"[4-{[3,5-Bis(2-methylpropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]methyl}-2,6-bis(2-methylpropyl)phenyl]oxidanyl","Molecular Formula":"C29H41O2","SMILES":"CC(C)CC1=CC(C=C2C=C(CC(C)C)C(=O)C(CC(C)C)=C2)=CC(CC(C)C)=C1[O]","InChI":"InChI=1S/C29H41O2/c1-18(2)9-24-14-22(15-25(28(24)30)10-19(3)4)13-23-16-26(11-20(5)6)29(31)27(17-23)12-21(7)8/h13-21H,9-12H2,1-8H3","InChIKey":"GOVAISVZGLQKDS-UHFFFAOYSA-N","Average Mass":421.645,"Monoisotopic Mass":421.31066}
{"CAS":"7616-35-5","Substance Name":"hexazine","IUPAC Name":"Hexazine","Molecular Formula":"N6","SMILES":"N1=NN=NN=N1","InChI":"InChI=1S/N6/c1-2-4-6-5-3-1","InChIKey":"YRBKSJIXFZPPGF-UHFFFAOYSA-N","Average Mass":84.042,"Monoisotopic Mass":84.01844}
{"CAS":"289726-02-9","Substance Name":"Methylpiperidinopyrazole","Molecular Formula":"C29H31N3O3","SMILES":"CC1=C(N(NC1=C1C=CC(=O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(OCCN2CCCCC2)C=C1","InChI":"InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,30,34H,2-4,17-20H2,1H3","InChIKey":"PFTIONINVMINHE-UHFFFAOYSA-N","Average Mass":469.585,"Monoisotopic Mass":469.23654}
{"CAS":"19384-00-0","Substance Name":"2-Hydroxyazulene","IUPAC Name":"Azulen-2-ol","Molecular Formula":"C10H8O","SMILES":"OC1=CC2=CC=CC=CC2=C1","InChI":"InChI=1S/C10H8O/c11-10-6-8-4-2-1-3-5-9(8)7-10/h1-7,11H","InChIKey":"RKMKWDVUTHKNMU-UHFFFAOYSA-N","Average Mass":144.173,"Monoisotopic Mass":144.05751}
{"CAS":"38081-16-2","Substance Name":"Melacacidin","IUPAC Name":"(2R,3R,4R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7,8-tetrol","Molecular Formula":"C15H14O7","SMILES":"O[C@@H]1[C@H](O)C2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C(O)=C(O)C=C2","InChI":"InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H/t11-,13-,14-/m1/s1","InChIKey":"JEUXGAUBSWADEA-MRVWCRGKSA-N","Average Mass":306.27,"Monoisotopic Mass":306.07395}
{"CAS":"533-87-9","Substance Name":"Aleuritic Acid","IUPAC Name":"(9S,10R)-9,10,16-Trihydroxyhexadecanoic acid","Molecular Formula":"C16H32O5","SMILES":"OCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(O)=O","InChI":"InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15+/m0/s1","InChIKey":"MEHUJCGAYMDLEL-LSDHHAIUSA-N","Average Mass":304.427,"Monoisotopic Mass":304.22497}
{"CAS":"1767-88-0","Substance Name":"Desmethylmoramide","IUPAC Name":"4-(Morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one","Molecular Formula":"C24H30N2O2","SMILES":"O=C(N1CCCC1)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H30N2O2/c27-23(26-14-7-8-15-26)24(21-9-3-1-4-10-21,22-11-5-2-6-12-22)13-16-25-17-19-28-20-18-25/h1-6,9-12H,7-8,13-20H2","InChIKey":"JRPANCYSRUEJDY-UHFFFAOYSA-N","Average Mass":378.516,"Monoisotopic Mass":378.23073}
{"CAS":"74328-59-9","Substance Name":"Aflavinine","IUPAC Name":"(1S,4R,4aS,7R,7aS,11aS)-8-(1H-Indol-3-yl)-4,4a,7-trimethyl-9-(propan-2-yl)-2,3,4,4a,5,6,7,7a,10,11-decahydro-1H-benzo[d]naphthalen-1-ol","Molecular Formula":"C28H39NO","SMILES":"[H][C@@]12[C@H](C)CC[C@@]3(C)[C@H](C)CC[C@H](O)[C@@]13CCC(C(C)C)=C2C1=CNC2=CC=CC=C12","InChI":"InChI=1/C28H39NO/c1-17(2)20-13-15-28-24(30)11-10-19(4)27(28,5)14-12-18(3)26(28)25(20)22-16-29-23-9-7-6-8-21(22)23/h6-9,16-19,24,26,29-30H,10-15H2,1-5H3/t18-,19-,24+,26+,27+,28+/s2","InChIKey":"LXZADDNPPHIYMD-SVOAXABINA-N","Average Mass":405.626,"Monoisotopic Mass":405.30316}
{"CAS":"15270-30-1","Substance Name":"Estradiol 3-glucuronide","IUPAC Name":"17beta-Hydroxyestra-1(10),2,4-trien-3-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C24H32O8","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1","InChIKey":"MUOHJTRCBBDUOW-QXYWQCSFSA-N","Average Mass":448.512,"Monoisotopic Mass":448.20972}
{"CAS":"7440-62-2","Substance Name":"Vanadium","IUPAC Name":"Vanadium","Molecular Formula":"V","SMILES":"[V]","InChI":"InChI=1S/V","InChIKey":"LEONUFNNVUYDNQ-UHFFFAOYSA-N","Average Mass":50.9415,"Monoisotopic Mass":50.94396}
{"CAS":"555-75-9","Substance Name":"Aluminum ethylate","IUPAC Name":"Aluminium triethoxide","Molecular Formula":"C6H15AlO3","SMILES":"[Al+3].CC[O-].CC[O-].CC[O-]","InChI":"InChI=1S/3C2H5O.Al/c3*1-2-3;/h3*2H2,1H3;/q3*-1;+3","InChIKey":"JPUHCPXFQIXLMW-UHFFFAOYSA-N","Average Mass":162.165,"Monoisotopic Mass":162.08366}
{"CAS":"68602-93-7","Substance Name":"Pseudomonas"}
{"CAS":"57186-25-1","Substance Name":"4b-Hydroxy-2-(2-hydroxypropan-2-yl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one","IUPAC Name":"4b-Hydroxy-2-(2-hydroxypropan-2-yl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one","Molecular Formula":"C27H33NO4","SMILES":"CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=CC=CC=C54)CCC3(O)C2=CC1=O","InChI":"InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3","InChIKey":"ACNHBCIZLNNLRS-UHFFFAOYSA-N","Average Mass":435.564,"Monoisotopic Mass":435.24096}
{"CAS":"869572-92-9","Substance Name":"Tecovirimat","Molecular Formula":"C19H15F3N2O3","SMILES":"[H][C@@]12[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@]1([H])C(=O)N(NC(=O)C1=CC=C(C=C1)C(F)(F)F)C2=O","InChI":"InChI=1/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+","InChIKey":"CSKDFZIMJXRJGH-VWLPUNTINA-N","Average Mass":376.335,"Monoisotopic Mass":376.10348}
{"CAS":"28860-95-9","Substance Name":"Carbidopa","IUPAC Name":"(2S)-3-(3,4-Dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid","Molecular Formula":"C10H14N2O4","SMILES":"C[C@@](CC1=CC=C(O)C(O)=C1)(NN)C(O)=O","InChI":"InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1","InChIKey":"TZFNLOMSOLWIDK-JTQLQIEISA-N","Average Mass":226.232,"Monoisotopic Mass":226.09536}
{"CAS":"13589-15-6","Substance Name":"Methyl (2-chloroethyl)nitrosocarbamate","IUPAC Name":"Methyl (2-chloroethyl)nitrosocarbamate","Molecular Formula":"C4H7ClN2O3","SMILES":"COC(=O)N(CCCl)N=O","InChI":"InChI=1S/C4H7ClN2O3/c1-10-4(8)7(6-9)3-2-5/h2-3H2,1H3","InChIKey":"ZIVWROYTZSSKDC-UHFFFAOYSA-N","Average Mass":166.56,"Monoisotopic Mass":166.01452}
{"CAS":"558-25-8","Substance Name":"Methanesulfonyl fluoride","IUPAC Name":"Methanesulfonyl fluoride","Molecular Formula":"CH3FO2S","SMILES":"CS(F)(=O)=O","InChI":"InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3","InChIKey":"KNWQLFOXPQZGPX-UHFFFAOYSA-N","Average Mass":98.09,"Monoisotopic Mass":97.98378}
{"CAS":"102203-18-9","Substance Name":"Imetit","IUPAC Name":"2-(1H-Imidazol-4-yl)ethyl carbamimidothioate","Molecular Formula":"C6H10N4S","SMILES":"NC(=N)SCCC1=CNC=N1","InChI":"InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)","InChIKey":"PEHSVUKQDJULKE-UHFFFAOYSA-N","Average Mass":170.23,"Monoisotopic Mass":170.06262}
{"CAS":"84929-28-2","Substance Name":"Guarana extract"}
{"CAS":"13191-15-6","Substance Name":"Arabinofuranosylcytosine triphosphate","IUPAC Name":"4-Amino-1-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-arabinofuranosyl]pyrimidin-2(1H)-one","Molecular Formula":"C9H16N3O14P3","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1","InChIKey":"PCDQPRRSZKQHHS-CCXZUQQUSA-N","Average Mass":483.155,"Monoisotopic Mass":482.98451}
{"CAS":"107-73-3","Substance Name":"Choline phosphochloride","IUPAC Name":"N,N,N-Trimethyl-2-(phosphonooxy)ethan-1-aminium chloride","Molecular Formula":"C5H15ClNO4P","SMILES":"[Cl-].C[N+](C)(C)CCOP(O)(O)=O","InChI":"InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H","InChIKey":"PYJNAPOPMIJKJZ-UHFFFAOYSA-N","Average Mass":219.6,"Monoisotopic Mass":219.04272}
{"CAS":"129536-23-8","Substance Name":"Hymenistatin","Molecular Formula":"C47H72N8O9","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)[C@@H](C)CC)C(C)C","InChI":"InChI=1S/C47H72N8O9/c1-9-28(7)38-44(61)52-39(29(8)10-2)47(64)55-23-13-16-36(55)45(62)53-21-11-14-34(53)42(59)49-33(25-30-17-19-31(56)20-18-30)41(58)50-37(27(5)6)46(63)54-22-12-15-35(54)43(60)48-32(24-26(3)4)40(57)51-38/h17-20,26-29,32-39,56H,9-16,21-25H2,1-8H3,(H,48,60)(H,49,59)(H,50,58)(H,51,57)(H,52,61)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1","InChIKey":"NACGNHONDBBQGE-MXKYYYADSA-N","Average Mass":893.14,"Monoisotopic Mass":892.54223}
{"CAS":"209414-08-4","Substance Name":"JWH-019","IUPAC Name":"(1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone","Molecular Formula":"C25H25NO","SMILES":"CCCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C25H25NO/c1-2-3-4-9-17-26-18-23(21-14-7-8-16-24(21)26)25(27)22-15-10-12-19-11-5-6-13-20(19)22/h5-8,10-16,18H,2-4,9,17H2,1H3","InChIKey":"PALJPGHWDUHUPO-UHFFFAOYSA-N","Average Mass":355.481,"Monoisotopic Mass":355.19361}
{"CAS":"94-07-5","Substance Name":"p-Synephrine","IUPAC Name":"4-[1-Hydroxy-2-(methylamino)ethyl]phenol","Molecular Formula":"C9H13NO2","SMILES":"CNCC(O)C1=CC=C(O)C=C1","InChI":"InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3","InChIKey":"YRCWQPVGYLYSOX-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"100414-81-1","Substance Name":"(+)-Conolidine","IUPAC Name":"(2R,4E,5S)-4-Ethylidene-1,4,5,7-tetrahydro-2,5-ethanoazocino[4,3-b]indol-6(3H)-one","Molecular Formula":"C17H18N2O","SMILES":"C\\C=C1\\C[N@]2CC[C@@H]1C(=O)C1=C(C2)C2=CC=CC=C2N1","InChI":"InChI=1S/C17H18N2O/c1-2-11-9-19-8-7-12(11)17(20)16-14(10-19)13-5-3-4-6-15(13)18-16/h2-6,12,18H,7-10H2,1H3/b11-2-/t12-/m0/s1","InChIKey":"DBGBUYFOJXOYNY-RENATIMJSA-N","Average Mass":266.344,"Monoisotopic Mass":266.14191}
{"CAS":"34787-01-4","Substance Name":"Ticarcillin","IUPAC Name":"(2S,5R,6R)-6-{[(2R)-2-Carboxy-2-(thiophen-3-yl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C15H16N2O6S2","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)C3=CSC=C3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1","InChIKey":"OHKOGUYZJXTSFX-KZFFXBSXSA-N","Average Mass":384.42,"Monoisotopic Mass":384.04498}
{"CAS":"87344-06-7","Substance Name":"Amtolmetin guacil","IUPAC Name":"2-Methoxyphenyl N-{[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}glycinate","Molecular Formula":"C24H24N2O5","SMILES":"COC1=CC=CC=C1OC(=O)CNC(=O)CC1=CC=C(N1C)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)","InChIKey":"CWJNMKKMGIAGDK-UHFFFAOYSA-N","Average Mass":420.465,"Monoisotopic Mass":420.16852}
{"CAS":"7789-41-5","Substance Name":"Calcium bromide","IUPAC Name":"Calcium dibromide","Molecular Formula":"Br2Ca","SMILES":"[Ca++].[Br-].[Br-]","InChI":"InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2","InChIKey":"WGEFECGEFUFIQW-UHFFFAOYSA-L","Average Mass":199.886,"Monoisotopic Mass":197.79927}
{"CAS":"14215-13-5","Substance Name":"Technetium tetrachloride","Molecular Formula":"Cl4Tc","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Tc+4]","InChI":"InChI=1S/4ClH.Tc/h4*1H;/q;;;;+4/p-4","InChIKey":"DCEWLADEQKZQQZ-UHFFFAOYSA-J","Average Mass":238.8,"Monoisotopic Mass":236.88}
{"CAS":"461045-17-0","Substance Name":"4'-{3-[(3R)-3-(Dimethylamino)-1-pyrrolidinyl]propoxy}-3',5'-difluoro-4-biphenylcarbonitrile","IUPAC Name":"4'-{3-[(3R)-3-(Dimethylamino)pyrrolidin-1-yl]propoxy}-3',5'-difluoro[1,1'-biphenyl]-4-carbonitrile","Molecular Formula":"C22H25F2N3O","SMILES":"CN(C)[C@@H]1CCN(CCCOC2=C(F)C=C(C=C2F)C2=CC=C(C=C2)C#N)C1","InChI":"InChI=1S/C22H25F2N3O/c1-26(2)19-8-10-27(15-19)9-3-11-28-22-20(23)12-18(13-21(22)24)17-6-4-16(14-25)5-7-17/h4-7,12-13,19H,3,8-11,15H2,1-2H3/t19-/m1/s1","InChIKey":"DJXFZKXYKKBTDR-LJQANCHMSA-N","Average Mass":385.459,"Monoisotopic Mass":385.19657}
{"CAS":"1380723-44-3","Substance Name":"Atezolizumab"}
{"CAS":"56-34-8","Substance Name":"Tetraethylammonium chloride","IUPAC Name":"N,N,N-Triethylethanaminium chloride","Molecular Formula":"C8H20ClN","SMILES":"[Cl-].CC[N+](CC)(CC)CC","InChI":"InChI=1S/C8H20N.ClH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1","InChIKey":"YMBCJWGVCUEGHA-UHFFFAOYSA-M","Average Mass":165.71,"Monoisotopic Mass":165.12843}
{"CAS":"13811-71-7","Substance Name":"(-)-Diethyl-D-tartrate","IUPAC Name":"Diethyl (2S,3S)-2,3-dihydroxybutanedioate","Molecular Formula":"C8H14O6","SMILES":"CCOC(=O)[C@@H](O)[C@H](O)C(=O)OCC","InChI":"InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3/t5-,6-/m0/s1","InChIKey":"YSAVZVORKRDODB-WDSKDSINSA-N","Average Mass":206.194,"Monoisotopic Mass":206.07904}
{"CAS":"NOCAS_1047428","Substance Name":"PEDOT:PSS"}
{"CAS":"7757-81-5","Substance Name":"Sodium (E,E)-2,4-hexadienoate","IUPAC Name":"Sodium (2E,4E)-hexa-2,4-dienoate","Molecular Formula":"C6H7NaO2","SMILES":"[Na+].C\\C=C\\C=C\\C([O-])=O","InChI":"InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;","InChIKey":"LROWVYNUWKVTCU-STWYSWDKSA-M","Average Mass":134.11,"Monoisotopic Mass":134.03437}
{"CAS":"124-48-1","Substance Name":"Chlorodibromomethane","IUPAC Name":"Dibromo(chloro)methane","Molecular Formula":"CHBr2Cl","SMILES":"ClC(Br)Br","InChI":"InChI=1S/CHBr2Cl/c2-1(3)4/h1H","InChIKey":"GATVIKZLVQHOMN-UHFFFAOYSA-N","Average Mass":208.28,"Monoisotopic Mass":205.81335}
{"CAS":"27200-12-0","Substance Name":"Ampelopsin","IUPAC Name":"(2R,3R)-3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O8","SMILES":"O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1","InChIKey":"KJXSIXMJHKAJOD-LSDHHAIUSA-N","Average Mass":320.253,"Monoisotopic Mass":320.05322}
{"CAS":"3371-85-5","Substance Name":"Voacamine","IUPAC Name":"Methyl 12-methoxy-13-(17-methoxy-17-oxovobasan-3-yl)-6xi-ibogamine-18-carboxylate","Molecular Formula":"C43H52N4O5","SMILES":"[H][C@@]12[C@@H](CC)C[C@H]3CN1CCC1=C(NC4=C1C=C(OC)C(=C4)C1C[C@@H]4C([C@H](CC5=C1NC1=C5C=CC=C1)N(C)CC4=CC)C(=O)OC)[C@@]2(C3)C(=O)OC","InChI":"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/t23-,24+,28+,31?,35+,37?,40+,43-/m1/s1","InChIKey":"VCMIRXRRQJNZJT-MVVGXNPNSA-N","Average Mass":704.912,"Monoisotopic Mass":704.39377}
{"CAS":"503-49-1","Substance Name":"Meglutol","IUPAC Name":"3-Hydroxy-3-methylpentanedioic acid","Molecular Formula":"C6H10O5","SMILES":"CC(O)(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)","InChIKey":"NPOAOTPXWNWTSH-UHFFFAOYSA-N","Average Mass":162.141,"Monoisotopic Mass":162.05282}
{"CAS":"482-35-9","Substance Name":"Quercetin-3-glucoside","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl D-glucopyranoside","Molecular Formula":"C21H20O12","SMILES":"OC[C@H]1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21?/m1/s1","InChIKey":"OVSQVDMCBVZWGM-CAWYGJOUSA-N","Average Mass":464.379,"Monoisotopic Mass":464.09548}
{"CAS":"15138-92-8","Substance Name":"Dichlorotetrakis(pyridine)iron","IUPAC Name":"Dichlorido[tetrakis(pyridine)]iron","Molecular Formula":"C20H20Cl2FeN4","SMILES":"[Cl-].[Cl-].[Fe++].C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1","InChI":"InChI=1S/4C5H5N.2ClH.Fe/c4*1-2-4-6-5-3-1;;;/h4*1-5H;2*1H;/q;;;;;;+2/p-2","InChIKey":"KVQSAWIBLUAVAB-UHFFFAOYSA-L","Average Mass":443.15,"Monoisotopic Mass":442.04144}
{"CAS":"68475-42-3","Substance Name":"Anagrelide","IUPAC Name":"6,7-Dichloro-5,10-dihydroimidazo[2,1-b]quinazolin-2-ol","Molecular Formula":"C10H7Cl2N3O","SMILES":"OC1=CN2CC3=C(NC2=N1)C=CC(Cl)=C3Cl","InChI":"InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2,4,16H,3H2,(H,13,14)","InChIKey":"CUCMIJQKFCWAPD-UHFFFAOYSA-N","Average Mass":256.09,"Monoisotopic Mass":254.99662}
{"CAS":"13423-61-5","Substance Name":"Magnesium chromate (MgCrO4)","IUPAC Name":"Magnesium tetraoxidochromate(2-)","Molecular Formula":"CrMgO4","SMILES":"[Mg++].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.Mg.4O/q;+2;;;2*-1","InChIKey":"CRGGPIWCSGOBDN-UHFFFAOYSA-N","Average Mass":140.297,"Monoisotopic Mass":139.90521}
{"CAS":"151271-08-8","Substance Name":"Imidazenil","IUPAC Name":"6-(2-Bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide","Molecular Formula":"C18H12BrFN4O","SMILES":"NC(=O)C1=C2CN=C(C3=CC=CC=C3Br)C3=C(C=CC(F)=C3)N2C=N1","InChI":"InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)","InChIKey":"OCJHYHKWUWSHEN-UHFFFAOYSA-N","Average Mass":399.223,"Monoisotopic Mass":398.01785}
{"CAS":"56-03-1","Substance Name":"Imidodicarbonimidic diamide","IUPAC Name":"Triimidodicarbonic diamide","Molecular Formula":"C2H7N5","SMILES":"NC(=N)NC(N)=N","InChI":"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","InChIKey":"XNCOSPRUTUOJCJ-UHFFFAOYSA-N","Average Mass":101.113,"Monoisotopic Mass":101.07014}
{"CAS":"142606-53-9","Substance Name":"1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (1:X), mixt. with hydroxybutanedioic acid calcium salt (1:?)"}
{"CAS":"65-04-3","Substance Name":"Methyl-1-testosterone","IUPAC Name":"17beta-Hydroxy-17alpha-methyl-5alpha-androst-1-en-3-one","Molecular Formula":"C20H30O2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C=C[C@]12C","InChI":"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1","InChIKey":"JRNSSSJKIGAFCT-YDSAWKJFSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"4143-61-7","Substance Name":"(E)-Diethyl azodicarboxylate","IUPAC Name":"Diethyl (E)-diazene-1,2-dicarboxylate","Molecular Formula":"C6H10N2O4","SMILES":"CCOC(=O)\\N=N\\C(=O)OCC","InChI":"InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3/b8-7+","InChIKey":"FAMRKDQNMBBFBR-BQYQJAHWSA-N","Average Mass":174.156,"Monoisotopic Mass":174.06406}
{"CAS":"90-43-7","Substance Name":"2-Phenylphenol","IUPAC Name":"[1,1'-Biphenyl]-2-ol","Molecular Formula":"C12H10O","SMILES":"OC1=C(C=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H","InChIKey":"LLEMOWNGBBNAJR-UHFFFAOYSA-N","Average Mass":170.211,"Monoisotopic Mass":170.07316}
{"CAS":"97-39-2","Substance Name":"1,3-Di-o-tolylguanidine","IUPAC Name":"N,N'-Bis(2-methylphenyl)guanidine","Molecular Formula":"C15H17N3","SMILES":"CC1=CC=CC=C1NC(=N)NC1=C(C)C=CC=C1","InChI":"InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)","InChIKey":"OPNUROKCUBTKLF-UHFFFAOYSA-N","Average Mass":239.322,"Monoisotopic Mass":239.14225}
{"CAS":"21794-01-4","Substance Name":"Rubratoxin B","IUPAC Name":"(4R,5S,10S)-4-Hydroxy-5-[(1R)-1-hydroxyheptyl]-10-{(S)-hydroxy[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}-5,9,10,11-tetrahydro-1H-cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)-tetrone","Molecular Formula":"C26H30O11","SMILES":"[H][C@]1(CC2=C([C@H](O)[C@]([H])([C@H](O)CCCCCC)C3=C(C1)C(=O)OC3=O)C(=O)OC2=O)[C@H](O)[C@@H]1CC=CC(=O)O1","InChI":"InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15+,16-,20+,21-,22-/m0/s1","InChIKey":"ZJTBTDVZNGBSNG-RETZLTROSA-N","Average Mass":518.515,"Monoisotopic Mass":518.17881}
{"CAS":"64643-76-1","Substance Name":"3,14-Diacetyloxymorphone","IUPAC Name":"17-Methyl-6-oxo-5alpha-4,5-epoxymorphinan-3,14-diyl diacetate","Molecular Formula":"C21H23NO6","SMILES":"[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@@]1(CCC2=O)OC(C)=O","InChI":"InChI=1S/C21H23NO6/c1-11(23)26-15-5-4-13-10-16-21(28-12(2)24)7-6-14(25)19-20(21,8-9-22(16)3)17(13)18(15)27-19/h4-5,16,19H,6-10H2,1-3H3/t16-,19+,20+,21-/m1/s1","InChIKey":"OPPSZLCGCWIRIA-MBPVOVBZSA-N","Average Mass":385.416,"Monoisotopic Mass":385.15254}
{"CAS":"77642-19-4","Substance Name":"Stubomycin","IUPAC Name":"(1Z,3E,5E,9S,11E,15S,19S,20aR)-15,18-Dihydroxy-19-methoxy-2-methyl-9-phenyl-9,10,13,14,15,16,20,20a-octahydrocyclopenta[i]azacyclononadecine-7,17(8H,19H)-dione","Molecular Formula":"C29H35NO5","SMILES":"[H][C@]12C[C@H](OC)C(O)=C1C(=O)C[C@@H](O)CC\\C=C\\C[C@H](NC(=O)\\C=C\\C=C\\C(\\C)=C/2)C1=CC=CC=C1","InChI":"InChI=1S/C29H35NO5/c1-20-11-9-10-16-27(33)30-24(21-12-5-3-6-13-21)15-8-4-7-14-23(31)19-25(32)28-22(17-20)18-26(35-2)29(28)34/h3-6,8-13,16-17,22-24,26,31,34H,7,14-15,18-19H2,1-2H3,(H,30,33)/b8-4+,11-9+,16-10+,20-17-/t22-,23-,24-,26-/m0/s1","InChIKey":"PLQKHNPZPRTISL-QSQNXQFYSA-N","Average Mass":477.601,"Monoisotopic Mass":477.25152}
{"CAS":"14077-30-6","Substance Name":"trans-Dichlorotetrakis(pyridine)rhodium(1+) monochloride","Molecular Formula":"C20H20Cl3N4Rh","SMILES":"[Cl-].[Cl-].[Cl-].[Rh+3].C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1","InChI":"InChI=1S/4C5H5N.3ClH.Rh/c4*1-2-4-6-5-3-1;;;;/h4*1-5H;3*1H;/q;;;;;;;+3/p-3","InChIKey":"SIIBZAPGWNBRSK-UHFFFAOYSA-K","Average Mass":525.66,"Monoisotopic Mass":523.98085}
{"CAS":"99464-64-9","Substance Name":"Ampiroxicam","IUPAC Name":"Ethyl 1-({2-methyl-1,1-dioxo-3-[(pyridin-2-yl)carbamoyl]-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl}oxy)ethyl carbonate","Molecular Formula":"C20H21N3O7S","SMILES":"CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(=O)NC1=NC=CC=C1","InChI":"InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)","InChIKey":"LSNWBKACGXCGAJ-UHFFFAOYSA-N","Average Mass":447.46,"Monoisotopic Mass":447.11002}
{"CAS":"131-73-7","Substance Name":"2,2',4,4',6,6'-Hexanitrodiphenylamine","IUPAC Name":"2,4,6-Trinitro-N-(2,4,6-trinitrophenyl)aniline","Molecular Formula":"C12H5N7O12","SMILES":"[O-][N+](=O)C1=CC(=C(NC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H","InChIKey":"CBCIHIVRDWLAME-UHFFFAOYSA-N","Average Mass":439.209,"Monoisotopic Mass":438.99962}
{"CAS":"12034-41-2","Substance Name":"Disodium telluride","IUPAC Name":"Sodium telluridosodium","Molecular Formula":"Na2Te","SMILES":"[Na][Te][Na]","InChI":"InChI=1S/2Na.Te","InChIKey":"MQRWPMGRGIILKQ-UHFFFAOYSA-N","Average Mass":173.58,"Monoisotopic Mass":175.88576}
{"CAS":"99896-85-2","Substance Name":"Arginine-glycine-aspartic acid","IUPAC Name":"L-Arginylglycyl-L-aspartic acid","Molecular Formula":"C12H22N6O6","SMILES":"N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O","InChI":"InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1","InChIKey":"IYMAXBFPHPZYIK-BQBZGAKWSA-N","Average Mass":346.344,"Monoisotopic Mass":346.16008}
{"CAS":"10042-76-9","Substance Name":"Strontium nitrate","IUPAC Name":"Strontium dinitrate","Molecular Formula":"N2O6Sr","SMILES":"[Sr++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/2NO3.Sr/c2*2-1(3)4;/q2*-1;+2","InChIKey":"DHEQXMRUPNDRPG-UHFFFAOYSA-N","Average Mass":211.63,"Monoisotopic Mass":211.88125}
{"CAS":"NOCAS_1031606","Substance Name":"4-Hydroxybenzoic acid 4-O-glucoside","Molecular Formula":"C13H16O8","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1","InChIKey":"XSSDYIMYZONMBL-BZNQNGANSA-N","Average Mass":300.263,"Monoisotopic Mass":300.08452}
{"CAS":"12137-84-7","Substance Name":"Platinum-samarium","IUPAC Name":"Platinum--samarium (1/1)","Molecular Formula":"PtSm","SMILES":"[Sm].[Pt]","InChI":"InChI=1S/Pt.Sm","InChIKey":"UJAPJHYGSSIPDS-UHFFFAOYSA-N","Average Mass":345.44,"Monoisotopic Mass":346.88453}
{"CAS":"2165-19-7","Substance Name":"Guanoxan","IUPAC Name":"N-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]guanidine","Molecular Formula":"C10H13N3O2","SMILES":"NC(=N)NCC1COC2=CC=CC=C2O1","InChI":"InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)","InChIKey":"HIUVKVDQFXDZHU-UHFFFAOYSA-N","Average Mass":207.233,"Monoisotopic Mass":207.10078}
{"CAS":"2033-24-1","Substance Name":"2,2-Dimethyl-1,3-dioxane-4,6-dione","IUPAC Name":"2,2-Dimethyl-1,3-dioxane-4,6-dione","Molecular Formula":"C6H8O4","SMILES":"CC1(C)OC(=O)CC(=O)O1","InChI":"InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3","InChIKey":"GXHFUVWIGNLZSC-UHFFFAOYSA-N","Average Mass":144.126,"Monoisotopic Mass":144.04226}
{"CAS":"122605-73-6","Substance Name":"Dicyclopenta[a,c]dicyclopropa[e,g]cyclooctene","Molecular Formula":"C16H8","SMILES":"C1=C2C1=C1C=C1C1=CC=CC1=C1C=CC=C21","InChI":"InChI=1S/C16H8/c1-3-9-10-4-2-6-12(10)14-8-16(14)15-7-13(15)11(9)5-1/h1-8H/b10-9?,13-11-,14-12-,16-15?","InChIKey":"MIGVZWUAYKWALJ-CKFUTECSSA-N","Average Mass":200.24,"Monoisotopic Mass":200.0626}
{"CAS":"207740-26-9","Substance Name":"2,5-Dimethoxy-4-(n)-propylthiophenethylamine","IUPAC Name":"2-[2,5-Dimethoxy-4-(propylsulfanyl)phenyl]ethan-1-amine","Molecular Formula":"C13H21NO2S","SMILES":"CCCSC1=C(OC)C=C(CCN)C(OC)=C1","InChI":"InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3","InChIKey":"OLEVEPDJOFPJTF-UHFFFAOYSA-N","Average Mass":255.38,"Monoisotopic Mass":255.1293}
{"CAS":"534-67-8","Substance Name":"Lotaustralin","IUPAC Name":"(2R)-2-(beta-D-Glucopyranosyloxy)-2-methylbutanenitrile","Molecular Formula":"C11H19NO6","SMILES":"CCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N","InChI":"InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1","InChIKey":"WEWBWVMTOYUPHH-QHAQEBJBSA-N","Average Mass":261.274,"Monoisotopic Mass":261.12124}
{"CAS":"27115-86-2","Substance Name":"Dacuronium bromide","IUPAC Name":"(8xi,9xi,14xi)-3alpha-(Acetyloxy)-17-hydroxy-2beta,16-bis(1-methylpiperidin-1-ium-1-yl)-5alpha-androstane dibromide","Molecular Formula":"C33H58Br2N2O3","SMILES":"[Br-].[Br-].[H]C1(O)C([H])(CC2([H])C3([H])CC[C@@]4([H])C[C@]([H])(OC(C)=O)[C@]([H])(C[C@]4(C)C3([H])CC[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1","InChI":"InChI=1S/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25?,26?,27?,28?,29-,30-,31?,32-,33-;;/m0../s1","InChIKey":"SUKULMJPMHYWKC-ASCUVKKQSA-L","Average Mass":690.646,"Monoisotopic Mass":688.28142}
{"CAS":"106133-20-4","Substance Name":"Tamsulosin","IUPAC Name":"5-[(2R)-2-{[2-(2-Ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide","Molecular Formula":"C20H28N2O5S","SMILES":"CCOC1=C(OCCN[C@H](C)CC2=CC(=C(OC)C=C2)S(N)(=O)=O)C=CC=C1","InChI":"InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1","InChIKey":"DRHKJLXJIQTDTD-OAHLLOKOSA-N","Average Mass":408.51,"Monoisotopic Mass":408.17189}
{"CAS":"NOCAS_1336212","Substance Name":"5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-O-(6-deoxy-α-L-erythro-hexopyranosyl)-β-D-glycero-hexopyranoside","Molecular Formula":"C27H30O17","SMILES":"CC1O[C@@H](OCC2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O","InChI":"InChI=1/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7?,14?,16-,18+,20-,21?,22?,23?,26+,27-/s2","InChIKey":"QCIILLDRJZPUDI-CGEILPHONA-N","Average Mass":626.52,"Monoisotopic Mass":626.1483}
{"CAS":"59937-28-9","Substance Name":"Malotilate","IUPAC Name":"Dipropan-2-yl (2H-1,3-dithiol-2-ylidene)propanedioate","Molecular Formula":"C12H16O4S2","SMILES":"CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1","InChI":"InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3","InChIKey":"YPIQVCUJEKAZCP-UHFFFAOYSA-N","Average Mass":288.38,"Monoisotopic Mass":288.049}
{"CAS":"NOCAS_1027755","Substance Name":"Angustific acid B","Molecular Formula":"C30H44O7","SMILES":"[H][C@@]12C(O)C[C@@H](C(C)=C)[C@@]3(CCC(O)=O)C[C@@]13CC[C@]1(C)C(=C[C@H](O)[C@@]21C)C(C)(O)CC\\C=C(\\C)C(O)=O","InChI":"InChI=1/C30H44O7/c1-17(2)19-14-20(31)24-28(6)22(32)15-21(27(5,37)10-7-8-18(3)25(35)36)26(28,4)12-13-30(24)16-29(19,30)11-9-23(33)34/h8,15,19-20,22,24,31-32,37H,1,7,9-14,16H2,2-6H3,(H,33,34)(H,35,36)/b18-8-/t19-,20?,22-,24-,26+,27-,28-,29+,30-/s2","InChIKey":"MHUCDSJUECUYSY-NPWBDCGONA-N","Average Mass":516.675,"Monoisotopic Mass":516.3087}
{"CAS":"66134-67-6","Substance Name":"2,5-Dioxopyrrolidin-1-yl 4-fluorobenzoate","IUPAC Name":"1-[(4-Fluorobenzoyl)oxy]pyrrolidine-2,5-dione","Molecular Formula":"C11H8FNO4","SMILES":"FC1=CC=C(C=C1)C(=O)ON1C(=O)CCC1=O","InChI":"InChI=1S/C11H8FNO4/c12-8-3-1-7(2-4-8)11(16)17-13-9(14)5-6-10(13)15/h1-4H,5-6H2","InChIKey":"LSSQMISUDUUZCC-UHFFFAOYSA-N","Average Mass":237.186,"Monoisotopic Mass":237.04374}
{"CAS":"7681-55-2","Substance Name":"Sodium iodate","IUPAC Name":"Sodium iodate","Molecular Formula":"INaO3","SMILES":"[Na+].[O-][I](=O)=O","InChI":"InChI=1S/HIO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1","InChIKey":"WTCBONOLBHEDIL-UHFFFAOYSA-M","Average Mass":197.891,"Monoisotopic Mass":197.87898}
{"CAS":"26490-31-3","Substance Name":"Nandrolone laurate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl dodecanoate","Molecular Formula":"C30H48O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCCCC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C30H48O3/c1-3-4-5-6-7-8-9-10-11-12-29(32)33-28-18-17-27-26-15-13-22-21-23(31)14-16-24(22)25(26)19-20-30(27,28)2/h21,24-28H,3-20H2,1-2H3/t24-,25+,26+,27-,28-,30-/m0/s1","InChIKey":"OXXNTXVXBWLYQE-PVHICTMWSA-N","Average Mass":456.711,"Monoisotopic Mass":456.36034}
{"CAS":"90965-06-3","Substance Name":"Dimethyl (1-Diazo-2-oxopropyl)phosphonate","IUPAC Name":"(1Z)-1-Diazonio-1-(dimethoxyphosphoryl)prop-1-en-2-olate","Molecular Formula":"C5H9N2O4P","SMILES":"COP(=O)(OC)C(\\[N+]#N)=C(\\C)[O-]","InChI":"InChI=1S/C5H9N2O4P/c1-4(8)5(7-6)12(9,10-2)11-3/h1-3H3","InChIKey":"SQHSJJGGWYIFCD-UHFFFAOYSA-N","Average Mass":192.111,"Monoisotopic Mass":192.02999}
{"CAS":"9002-67-9","Substance Name":"Luteinizing hormone"}
{"CAS":"1380341-99-0","Substance Name":"N-(4,6-Bis(propylamino)-1,3,5-triazin-2-yl)-N,O-dimethylhydroxylamine","Molecular Formula":"C11H22N6O","SMILES":"CCCNC1=NC(=NC(NCCC)=N1)N(C)OC","InChI":"InChI=1S/C11H22N6O/c1-5-7-12-9-14-10(13-8-6-2)16-11(15-9)17(3)18-4/h5-8H2,1-4H3,(H2,12,13,14,15,16)","InChIKey":"FJNLCHNQVJVCPY-UHFFFAOYSA-N","Average Mass":254.338,"Monoisotopic Mass":254.18551}
{"CAS":"119455-31-1","Substance Name":"Theonellamide F","Molecular Formula":"C69H86Br2N16O22","SMILES":"[H][C@]1(CC(=O)N[C@@]([H])(CO)C(=O)N[C@]2([H])CN3C=NC(C[C@]([H])(NC(=O)C[C@H](O)C[C@]([H])(NC(=O)CCNC(=O)[C@]([H])(CC4=CC=C(Br)C=C4)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CC(N)=O)NC2=O)[C@@H](O)C(N)=O)C(O)=O)C(=O)N[C@@]([H])([C@H](C)O)C(=O)N[C@@]([H])(CO)C(=O)N[C@@]([H])(CC2=CC=CC=C2)C(=O)N1)=C3)[C@@H](O)\\C=C(/C)\\C=C\\C1=CC=C(Br)C=C1","InChI":"InChI=1S/C69H86Br2N16O22/c1-33(8-9-35-10-14-38(70)15-11-35)20-51(92)42-27-55(96)78-49(30-88)65(104)83-48-29-87-28-40(75-32-87)23-45(62(101)85-56(34(2)90)67(106)84-50(31-89)66(105)80-44(61(100)79-42)21-36-6-4-3-5-7-36)76-54(95)25-41(91)24-47(69(108)109)77-53(94)18-19-74-60(99)43(22-37-12-16-39(71)17-13-37)82-68(107)57(58(97)59(73)98)86-63(102)46(26-52(72)93)81-64(48)103/h3-17,20,28,32,34,41-51,56-58,88-92,97H,18-19,21-27,29-31H2,1-2H3,(H2,72,93)(H2,73,98)(H,74,99)(H,76,95)(H,77,94)(H,78,96)(H,79,100)(H,80,105)(H,81,103)(H,82,107)(H,83,104)(H,84,106)(H,85,101)(H,86,102)(H,108,109)/b9-8+,33-20+/t34-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,56-,57-,58+/m0/s1","InChIKey":"DAIPMSNAEZFUGV-BIWASUEOSA-N","Average Mass":1651.345,"Monoisotopic Mass":1648.44693}
{"CAS":"122314-67-4","Substance Name":"4-Octadecene-1,3-diol, 2-(dimethylamino)-, [S-[R*,S*-(E)]]-","IUPAC Name":"(2R,3S,4E)-2-(Dimethylamino)octadec-4-ene-1,3-diol","Molecular Formula":"C20H41NO2","SMILES":"CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@@H](CO)N(C)C","InChI":"InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m1/s1","InChIKey":"YRXOQXUDKDCXME-QWKHPXNBSA-N","Average Mass":327.553,"Monoisotopic Mass":327.31373}
{"CAS":"102518-79-6","Substance Name":"Huperzine A","IUPAC Name":"(5R,9R,11E)-5-Amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one","Molecular Formula":"C15H18N2O","SMILES":"C\\C=C1/[C@@H]2CC3=C(C=CC(=O)N3)[C@@]1(N)CC(C)=C2","InChI":"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1","InChIKey":"ZRJBHWIHUMBLCN-YQEJDHNASA-N","Average Mass":242.322,"Monoisotopic Mass":242.14191}
{"CAS":"257290-23-6","Substance Name":"Glucosepane","IUPAC Name":"6-[(6R,7S)-2-{[(4S)-4-Amino-4-carboxybutyl]amino}-6,7-dihydroxy-6,7,8,8a-tetrahydroimidazo[4,5-b]azepin-4(5H)-yl]-L-norleucine","Molecular Formula":"C18H32N6O6","SMILES":"N[C@@H](CCCCN1C[C@@H](O)[C@@H](O)CC2N=C(NCCC[C@H](N)C(O)=O)N=C12)C(O)=O","InChI":"InChI=1S/C18H32N6O6/c19-10(16(27)28)4-1-2-7-24-9-14(26)13(25)8-12-15(24)23-18(22-12)21-6-3-5-11(20)17(29)30/h10-14,25-26H,1-9,19-20H2,(H,21,22)(H,27,28)(H,29,30)/t10-,11-,12?,13-,14+/m0/s1","InChIKey":"JTMICRULXGWYCN-WSOGJNRSSA-N","Average Mass":428.49,"Monoisotopic Mass":428.23833}
{"CAS":"121-91-5","Substance Name":"1,3-Benzenedicarboxylic acid","IUPAC Name":"Benzene-1,3-dicarboxylic acid","Molecular Formula":"C8H6O4","SMILES":"OC(=O)C1=CC(=CC=C1)C(O)=O","InChI":"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","InChIKey":"QQVIHTHCMHWDBS-UHFFFAOYSA-N","Average Mass":166.132,"Monoisotopic Mass":166.02661}
{"CAS":"14044-65-6","Substance Name":"Borane-tetrahydrofuran","IUPAC Name":"Trihydrido(oxolane)boron","Molecular Formula":"C4H11BO","SMILES":"[BH3-][O+]1CCCC1","InChI":"InChI=1S/C4H11BO/c5-6-3-1-2-4-6/h1-4H2,5H3","InChIKey":"NPKJJCLQKCPGEZ-UHFFFAOYSA-N","Average Mass":85.94,"Monoisotopic Mass":86.09029}
{"CAS":"6701-17-3","Substance Name":"Octyl 2-cyanoacrylate","IUPAC Name":"Octyl 2-cyanoprop-2-enoate","Molecular Formula":"C12H19NO2","SMILES":"CCCCCCCCOC(=O)C(=C)C#N","InChI":"InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3","InChIKey":"RPQUGMLCZLGZTG-UHFFFAOYSA-N","Average Mass":209.289,"Monoisotopic Mass":209.14158}
{"CAS":"824959-81-1","Substance Name":"JWH-210","IUPAC Name":"(4-Ethylnaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C26H27NO","SMILES":"CCCCCN1C=C(C(=O)C2=CC=C(CC)C3=C2C=CC=C3)C2=C1C=CC=C2","InChI":"InChI=1S/C26H27NO/c1-3-5-10-17-27-18-24(22-13-8-9-14-25(22)27)26(28)23-16-15-19(4-2)20-11-6-7-12-21(20)23/h6-9,11-16,18H,3-5,10,17H2,1-2H3","InChIKey":"LACIUQLUNACUKC-UHFFFAOYSA-N","Average Mass":369.508,"Monoisotopic Mass":369.20926}
{"CAS":"4801-58-5","Substance Name":"N-Hydroxypiperidine","IUPAC Name":"Piperidin-1-ol","Molecular Formula":"C5H11NO","SMILES":"ON1CCCCC1","InChI":"InChI=1S/C5H11NO/c7-6-4-2-1-3-5-6/h7H,1-5H2","InChIKey":"LKPFBGKZCCBZDK-UHFFFAOYSA-N","Average Mass":101.149,"Monoisotopic Mass":101.08406}
{"CAS":"32727-29-0","Substance Name":"Isorhapontin","Molecular Formula":"C21H24O9","SMILES":"COC1=C(O)C=CC(\\C=C\\C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2)=C1","InChI":"InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1","InChIKey":"KLPUXMNQDCUPNO-DXKBKAGUSA-N","Average Mass":420.414,"Monoisotopic Mass":420.14203}
{"CAS":"27774-13-6","Substance Name":"Vanadyl sulfate","IUPAC Name":"(Oxido)vanadium(2+) sulfate","Molecular Formula":"O5SV","SMILES":"O=[V++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2","InChIKey":"UUUGYDOQQLOJQA-UHFFFAOYSA-L","Average Mass":163,"Monoisotopic Mass":162.8906}
{"CAS":"37308-75-1","Substance Name":"(E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one","IUPAC Name":"(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one","Molecular Formula":"C17H16O5","SMILES":"COC1=CC(O)=C(C(=O)\\C=C\\C2=CC=C(O)C=C2)C(OC)=C1","InChI":"InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+","InChIKey":"UXUFMIJZNYXWDX-VMPITWQZSA-N","Average Mass":300.31,"Monoisotopic Mass":300.09977}
{"CAS":"683-85-2","Substance Name":"N,N-Dimethylphosphoramidous dichloride","IUPAC Name":"N,N-Dimethylphosphoramidous dichloride","Molecular Formula":"C2H6Cl2NP","SMILES":"CN(C)P(Cl)Cl","InChI":"InChI=1S/C2H6Cl2NP/c1-5(2)6(3)4/h1-2H3","InChIKey":"XPWWDZRSNFSLRQ-UHFFFAOYSA-N","Average Mass":145.95,"Monoisotopic Mass":144.96149}
{"CAS":"52432-70-9","Substance Name":"2-(4-Bromo-2,5-dimethoxyphenyl)propan-1-amine","IUPAC Name":"2-(4-Bromo-2,5-dimethoxyphenyl)propan-1-amine","Molecular Formula":"C11H16BrNO2","SMILES":"COC1=CC(Br)=C(OC)C=C1C(C)CN","InChI":"InChI=1S/C11H16BrNO2/c1-7(6-13)8-4-11(15-3)9(12)5-10(8)14-2/h4-5,7H,6,13H2,1-3H3","InChIKey":"YJJFYOKEGOFNFA-UHFFFAOYSA-N","Average Mass":274.158,"Monoisotopic Mass":273.03644}
{"CAS":"51810-70-9","Substance Name":"Zinc phosphide"}
{"CAS":"1400742-17-7","Substance Name":"Quinolin-8-yl 1-pentyl-1H-indole-3-carboxylate","IUPAC Name":"Quinolin-8-yl 1-pentyl-1H-indole-3-carboxylate","Molecular Formula":"C23H22N2O2","SMILES":"CCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=CC=CC=C12","InChI":"InChI=1S/C23H22N2O2/c1-2-3-6-15-25-16-19(18-11-4-5-12-20(18)25)23(26)27-21-13-7-9-17-10-8-14-24-22(17)21/h4-5,7-14,16H,2-3,6,15H2,1H3","InChIKey":"ZAVGICCEAOUWFM-UHFFFAOYSA-N","Average Mass":358.441,"Monoisotopic Mass":358.16813}
{"CAS":"62-97-5","Substance Name":"Diphemanil methylsulfate","IUPAC Name":"4-(Diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate","Molecular Formula":"C21H27NO4S","SMILES":"COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1","InChIKey":"BREMLQBSKCSNNH-UHFFFAOYSA-M","Average Mass":389.51,"Monoisotopic Mass":389.16608}
{"CAS":"52462-29-0","Substance Name":"Bis(4-isopropyltoluene)tetrachlorodiruthenium","Molecular Formula":"C20H28Cl4Ru2","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Ru++].[Ru++].CC(C)c1ccc(C)cc1.CC(C)c1ccc(C)cc1","Average Mass":612.38,"Monoisotopic Mass":611.9032}
{"CAS":"12134-99-5","Substance Name":"Iodous acid","Molecular Formula":"HIO2","SMILES":"O[I]=O","InChI":"InChI=1S/HIO2/c2-1-3/h(H,2,3)","InChIKey":"SRPSOCQMBCNWFR-UHFFFAOYSA-N","Average Mass":159.91,"Monoisotopic Mass":159.90212}
{"CAS":"555-45-3","Substance Name":"Tetradecanoic acid, 1,2,3-propanetriyl ester","IUPAC Name":"Propane-1,2,3-triyl tritetradecanoate","Molecular Formula":"C45H86O6","SMILES":"CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC","InChI":"InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3","InChIKey":"DUXYWXYOBMKGIN-UHFFFAOYSA-N","Average Mass":723.177,"Monoisotopic Mass":722.64244}
{"CAS":"94450-08-5","Substance Name":"Knipholone","IUPAC Name":"1-(3-Acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione","Molecular Formula":"C24H18O8","SMILES":"COC1=C(C(C)=O)C(O)=C(C(O)=C1)C1=C2C(=O)C3=C(C(O)=CC=C3)C(=O)C2=C(O)C=C1C","InChI":"InChI=1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3","InChIKey":"DUENHQWYLVQDQK-UHFFFAOYSA-N","Average Mass":434.4,"Monoisotopic Mass":434.10017}
{"CAS":"NOCAS_1336057","Substance Name":"Suberedamine B","Molecular Formula":"C24H32Br3N3O3","SMILES":"CN[C@@H](CC1=CC(Br)=C(OC)C=C1)C(=O)NCCC1=CC(Br)=C(OCCCN(C)C)C(Br)=C1","InChI":"InChI=1S/C24H32Br3N3O3/c1-28-21(15-16-6-7-22(32-4)18(25)12-16)24(31)29-9-8-17-13-19(26)23(20(27)14-17)33-11-5-10-30(2)3/h6-7,12-14,21,28H,5,8-11,15H2,1-4H3,(H,29,31)/t21-/m0/s1","InChIKey":"MNNHZXNEKPRDII-NRFANRHFSA-N","Average Mass":650.25,"Monoisotopic Mass":646.99938}
{"CAS":"98-08-8","Substance Name":"Benzotrifluoride","IUPAC Name":"(Trifluoromethyl)benzene","Molecular Formula":"C7H5F3","SMILES":"FC(F)(F)C1=CC=CC=C1","InChI":"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","InChIKey":"GETTZEONDQJALK-UHFFFAOYSA-N","Average Mass":146.112,"Monoisotopic Mass":146.03433}
{"CAS":"653-03-2","Substance Name":"Butaperazine","IUPAC Name":"1-{10-[3-(4-Methylpiperazin-1-yl)propyl]-10H-phenothiazin-2-yl}butan-1-one","Molecular Formula":"C24H31N3OS","SMILES":"CCCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1","InChI":"InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3","InChIKey":"DVLBYTMYSMAKHP-UHFFFAOYSA-N","Average Mass":409.59,"Monoisotopic Mass":409.21878}
{"CAS":"1345966-78-0","Substance Name":"RCS-4","IUPAC Name":"(4-Methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C21H23NO2","SMILES":"CCCCCN1C=C(C(=O)C2=CC=C(OC)C=C2)C2=CC=CC=C12","InChI":"InChI=1S/C21H23NO2/c1-3-4-7-14-22-15-19(18-8-5-6-9-20(18)22)21(23)16-10-12-17(24-2)13-11-16/h5-6,8-13,15H,3-4,7,14H2,1-2H3","InChIKey":"OZCYJKDWRUIFFE-UHFFFAOYSA-N","Average Mass":321.42,"Monoisotopic Mass":321.17288}
{"CAS":"14798-03-9","Substance Name":"Ammonium","IUPAC Name":"Ammonium","Molecular Formula":"H4N","SMILES":"[NH4+]","InChI":"InChI=1S/H3N/h1H3/p+1","InChIKey":"QGZKDVFQNNGYKY-UHFFFAOYSA-O","Average Mass":18.038,"Monoisotopic Mass":18.03383}
{"CAS":"104422-04-0","Substance Name":"SKF 77434","IUPAC Name":"1-Phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol","Molecular Formula":"C19H21NO2","SMILES":"OC1=CC2=C(C=C1O)C(CN(CC=C)CC2)C1=CC=CC=C1","InChI":"InChI=1/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2","InChIKey":"QBUVZVXIRYFENV-UHFFFAOYSA-N","Average Mass":295.382,"Monoisotopic Mass":295.15723}
{"CAS":"4767-03-7","Substance Name":"3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid","IUPAC Name":"3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid","Molecular Formula":"C5H10O4","SMILES":"CC(CO)(CO)C(O)=O","InChI":"InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)","InChIKey":"PTBDIHRZYDMNKB-UHFFFAOYSA-N","Average Mass":134.131,"Monoisotopic Mass":134.05791}
{"CAS":"66556-74-9","Substance Name":"Benzopyranoperidine","IUPAC Name":"5,5-Dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-[1]benzopyrano[4,3-c]pyridin-10-yl 4-(piperidin-1-yl)butanoate","Molecular Formula":"C35H52N2O3","SMILES":"CCCCCC(C)C(C)C1=CC(OC(=O)CCCN2CCCCC2)=C2C(OC(C)(C)C3=C2CN(CC#C)CC3)=C1","InChI":"InChI=1/C35H52N2O3/c1-7-9-11-15-26(3)27(4)28-23-31(39-33(38)16-14-21-36-19-12-10-13-20-36)34-29-25-37(18-8-2)22-17-30(29)35(5,6)40-32(34)24-28/h2,23-24,26-27H,7,9-22,25H2,1,3-6H3","InChIKey":"MCVPMHDADNVRKF-UHFFFAOYSA-N","Average Mass":548.812,"Monoisotopic Mass":548.39779}
{"CAS":"51-34-3","Substance Name":"Scopolamine","IUPAC Name":"(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate","Molecular Formula":"C17H21NO4","SMILES":"CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1","InChI":"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1","InChIKey":"STECJAGHUSJQJN-FWXGHANASA-N","Average Mass":303.358,"Monoisotopic Mass":303.14706}
{"CAS":"12688-68-5","Substance Name":"Diazepine"}
{"CAS":"15513-69-6","Substance Name":"Tungsten(III) iodide","Molecular Formula":"I3W","SMILES":"[I-].[I-].[I-].[W+3]","InChI":"InChI=1S/3HI.W/h3*1H;/q;;;+3/p-3","InChIKey":"BHPNVJNBEDSWEE-UHFFFAOYSA-K","Average Mass":564.55,"Monoisotopic Mass":564.66434}
{"CAS":"60168-88-9","Substance Name":"Fenarimol","IUPAC Name":"(2-Chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol","Molecular Formula":"C17H12Cl2N2O","SMILES":"OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl","InChI":"InChI=1/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H","InChIKey":"NHOWDZOIZKMVAI-UHFFFAOYSA-N","Average Mass":331.2,"Monoisotopic Mass":330.03267}
{"CAS":"359844-70-5","Substance Name":"Phomoxanthone B","Molecular Formula":"C38H38O16","SMILES":"C[C@@H]1CC(O)=C2C(=O)C3=C(O)C(=CC=C3O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)C1=C2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)C2=C(O)C=C1","InChI":"InChI=1S/C38H38O16/c1-15-11-25(45)30-33(48)28-26(53-37(30,13-49-17(3)39)35(15)51-19(5)41)10-8-21(31(28)46)22-7-9-23(43)27-32(47)29-24(44)12-16(2)36(52-20(6)42)38(29,54-34(22)27)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1","InChIKey":"RAKGKFLUJPUROQ-ACMZUNAXSA-N","Average Mass":750.706,"Monoisotopic Mass":750.21599}
{"CAS":"19659-38-2","Substance Name":"Phenestrol","IUPAC Name":"(Hexane-3,4-diyl)di(4,1-phenylene) bis({4-[bis(2-chloroethyl)amino]phenyl}acetate)","Molecular Formula":"C42H48Cl4N2O4","SMILES":"CCC(C(CC)C1=CC=C(OC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl)C=C1)C1=CC=C(OC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl)C=C1","InChI":"InChI=1/C42H48Cl4N2O4/c1-3-39(33-9-17-37(18-10-33)51-41(49)29-31-5-13-35(14-6-31)47(25-21-43)26-22-44)40(4-2)34-11-19-38(20-12-34)52-42(50)30-32-7-15-36(16-8-32)48(27-23-45)28-24-46/h5-20,39-40H,3-4,21-30H2,1-2H3","InChIKey":"GTWGWCYJKHSRHO-UHFFFAOYSA-N","Average Mass":786.66,"Monoisotopic Mass":784.23682}
{"CAS":"38821-53-3","Substance Name":"Cephradine","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H19N3O4S","SMILES":"[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O","InChI":"InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","InChIKey":"RDLPVSKMFDYCOR-UEKVPHQBSA-N","Average Mass":349.41,"Monoisotopic Mass":349.10963}
{"CAS":"NOCAS_1336191","Substance Name":"Lanthanum barium copper oxide (Ba2Cu3LaO7)"}
{"CAS":"18942-26-2","Substance Name":"Chebulinic acid","IUPAC Name":"(3,15,16-Trihydroxy-2,5,13-trioxo-10,17-bis[(3,4,5-trihydroxybenzoyl)oxy]-8-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-2,3,3a,4,5,7,8,10,11,13-decahydro-7,11-methanopyrano[4,3,2-kl][2,5,8]benzotrioxacyclo\ntridecin-4-yl)acetic acid","Molecular Formula":"C41H32O27","SMILES":"OC1C2C(CC(O)=O)C(=O)OC3C(COC(=O)C4=CC(O)=C(O)C(O)=C4)OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=CC(O)=C(O)C(OC1=O)=C24)C3OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)","InChIKey":"YGVHOSGNOYKRIH-UHFFFAOYSA-N","Average Mass":956.68,"Monoisotopic Mass":956.1131}
{"CAS":"3396-11-0","Substance Name":"Cesium acetate","IUPAC Name":"Caesium acetate","Molecular Formula":"C2H3CsO2","SMILES":"[Cs+].CC([O-])=O","InChI":"InChI=1S/C2H4O2.Cs/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1","InChIKey":"ZOAIGCHJWKDIPJ-UHFFFAOYSA-M","Average Mass":191.949,"Monoisotopic Mass":191.91876}
{"CAS":"140128-74-1","Substance Name":"Cefmatilen","IUPAC Name":"(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-({[(2H-1,2,3-triazol-4-yl)sulfanyl]methyl}sulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C15H14N8O5S4","SMILES":"NC1=NC(=CS1)C(=N/O)\\C(=O)N[C@H]1[C@H]2SCC(SCSC3=NNN=C3)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C15H14N8O5S4/c16-15-18-5(2-30-15)8(21-28)11(24)19-9-12(25)23-10(14(26)27)6(3-29-13(9)23)31-4-32-7-1-17-22-20-7/h1-2,9,13,28H,3-4H2,(H2,16,18)(H,19,24)(H,26,27)(H,17,20,22)/b21-8+/t9-,13-/m1/s1","InChIKey":"UEQVTKSAEXANEZ-DKQCJYJNSA-N","Average Mass":514.57,"Monoisotopic Mass":513.997}
{"CAS":"479-92-5","Substance Name":"Propyphenazone","IUPAC Name":"1,5-Dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one","Molecular Formula":"C14H18N2O","SMILES":"CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3","InChIKey":"PXWLVJLKJGVOKE-UHFFFAOYSA-N","Average Mass":230.311,"Monoisotopic Mass":230.14191}
{"CAS":"620-92-8","Substance Name":"Bis(4-hydroxyphenyl)methane","IUPAC Name":"4,4'-Methylenediphenol","Molecular Formula":"C13H12O2","SMILES":"OC1=CC=C(CC2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2","InChIKey":"PXKLMJQFEQBVLD-UHFFFAOYSA-N","Average Mass":200.237,"Monoisotopic Mass":200.08373}
{"CAS":"10095-06-4","Substance Name":"Mebikar","IUPAC Name":"1,3,4,6-Tetramethyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione","Molecular Formula":"C8H14N4O2","SMILES":"CN1C2C(N(C)C1=O)N(C)C(=O)N2C","InChI":"InChI=1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3","InChIKey":"XIUUSFJTJXFNGH-UHFFFAOYSA-N","Average Mass":198.226,"Monoisotopic Mass":198.11168}
{"CAS":"130342-81-3","Substance Name":"[1R-(exo,exo)]-8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester","IUPAC Name":"Methyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C17H23NO2","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(C)C=C1)N2C","InChI":"InChI=1S/C17H23NO2/c1-11-4-6-12(7-5-11)14-10-13-8-9-15(18(13)2)16(14)17(19)20-3/h4-7,13-16H,8-10H2,1-3H3/t13-,14+,15+,16-/m0/s1","InChIKey":"MMKZDDDDODERSJ-JJXSEGSLSA-N","Average Mass":273.376,"Monoisotopic Mass":273.17288}
{"CAS":"NOCAS_1029312","Substance Name":"Bis[1,4]dioxino[2,3-f:2',3'-h][1,4]benzodioxine-2,3,6,7,10,11-hexone","Molecular Formula":"C12O12","SMILES":"O=C1OC2=C3OC(=O)C(=O)OC3=C3OC(=O)C(=O)OC3=C2OC1=O","InChI":"InChI=1S/C12O12/c13-7-8(14)20-2-1(19-7)3-5(22-10(16)9(15)21-3)6-4(2)23-11(17)12(18)24-6","InChIKey":"AWPPVEBYMHPZAL-UHFFFAOYSA-N","Average Mass":336.12,"Monoisotopic Mass":335.93898}
{"CAS":"598-30-1","Substance Name":"Lithium, (1-methylpropyl)-","IUPAC Name":"(Butan-2-yl)lithium","Molecular Formula":"C4H9Li","SMILES":"[Li]C(C)CC","InChI":"InChI=1S/C4H9.Li/c1-3-4-2;/h3H,4H2,1-2H3;","InChIKey":"VATDYQWILMGLEW-UHFFFAOYSA-N","Average Mass":64.06,"Monoisotopic Mass":64.08643}
{"CAS":"220991-20-8","Substance Name":"Lumiracoxib","IUPAC Name":"[2-(2-Chloro-6-fluoroanilino)-5-methylphenyl]acetic acid","Molecular Formula":"C15H13ClFNO2","SMILES":"CC1=CC=C(NC2=C(F)C=CC=C2Cl)C(CC(O)=O)=C1","InChI":"InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)","InChIKey":"KHPKQFYUPIUARC-UHFFFAOYSA-N","Average Mass":293.72,"Monoisotopic Mass":293.06189}
{"CAS":"103377-41-9","Substance Name":"Monatepil","IUPAC Name":"N-(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide","Molecular Formula":"C28H30FN3OS","SMILES":"FC1=CC=C(C=C1)N1CCN(CCCC(=O)NC2C3=CC=CC=C3CSC3=CC=CC=C23)CC1","InChI":"InChI=1/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)","InChIKey":"WFNRNNUZFPVBSM-UHFFFAOYSA-N","Average Mass":475.63,"Monoisotopic Mass":475.20936}
{"CAS":"53-86-1","Substance Name":"1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-Indole-3-acetic acid","IUPAC Name":"[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid","Molecular Formula":"C19H16ClNO4","SMILES":"COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O","InChI":"InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)","InChIKey":"CGIGDMFJXJATDK-UHFFFAOYSA-N","Average Mass":357.79,"Monoisotopic Mass":357.07679}
{"CAS":"5534-09-8","Substance Name":"Beclazone","IUPAC Name":"9-Chloro-11-hydroxy-16-methyl-3,20-dioxo-11beta,16beta-pregna-1,4-diene-17,21-diyl dipropanoate","Molecular Formula":"C28H37ClO7","SMILES":"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C","InChI":"InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1","InChIKey":"KUVIULQEHSCUHY-XYWKZLDCSA-N","Average Mass":521.05,"Monoisotopic Mass":520.22278}
{"CAS":"136-09-4","Substance Name":"Thiamine pyrophosphate","Molecular Formula":"C12H18N4O7P2S","SMILES":"CC1=C(CCOP([O-])(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N","InChI":"InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)","InChIKey":"AYEKOFBPNLCAJY-UHFFFAOYSA-N","Average Mass":424.3,"Monoisotopic Mass":424.03714}
{"CAS":"465-42-9","Substance Name":"Capsanthin","IUPAC Name":"(3R,3'S,5'R)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one","Molecular Formula":"C40H56O3","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C","InChI":"InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1","InChIKey":"VYIRVAXUEZSDNC-RDJLEWNRSA-N","Average Mass":584.885,"Monoisotopic Mass":584.42295}
{"CAS":"251565-85-2","Substance Name":"Tesaglitazar","IUPAC Name":"(2S)-2-Ethoxy-3-[4-(2-{4-[(methanesulfonyl)oxy]phenyl}ethoxy)phenyl]propanoic acid","Molecular Formula":"C20H24O7S","SMILES":"CCO[C@@H](CC1=CC=C(OCCC2=CC=C(OS(C)(=O)=O)C=C2)C=C1)C(O)=O","InChI":"InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1","InChIKey":"CXGTZJYQWSUFET-IBGZPJMESA-N","Average Mass":408.47,"Monoisotopic Mass":408.12427}
{"CAS":"65996-77-2","Substance Name":"Coke, coal"}
{"CAS":"5518-77-4","Substance Name":"Succinylmonocholine","IUPAC Name":"2-[(3-Carboxypropanoyl)oxy]-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C9H18NO4","SMILES":"C[N+](C)(C)CCOC(=O)CCC(O)=O","InChI":"InChI=1S/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3/p+1","InChIKey":"JQLBLDAELQDYMK-UHFFFAOYSA-O","Average Mass":204.245,"Monoisotopic Mass":204.12303}
{"CAS":"2002-44-0","Substance Name":"Oxytocin C-terminal tripeptide","IUPAC Name":"L-Prolyl-L-leucylglycinamide","Molecular Formula":"C13H24N4O3","SMILES":"CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O","InChI":"InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1","InChIKey":"NOOJLZTTWSNHOX-UWVGGRQHSA-N","Average Mass":284.36,"Monoisotopic Mass":284.18484}
{"CAS":"76470-66-1","Substance Name":"Loracarbef","IUPAC Name":"(6R,7S)-7-{[(2R)-2-Amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H16ClN3O4","SMILES":"[H][C@]12CCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1","InChIKey":"JAPHQRWPEGVNBT-UTUOFQBUSA-N","Average Mass":349.77,"Monoisotopic Mass":349.08293}
{"CAS":"13464-82-9","Substance Name":"Indium sulfate","IUPAC Name":"Indium sulfate (2/3)","Molecular Formula":"In2O12S3","SMILES":"[In+3].[In+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/2In.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6","InChIKey":"XGCKLPDYTQRDTR-UHFFFAOYSA-H","Average Mass":517.8,"Monoisotopic Mass":517.66295}
{"CAS":"19545-26-7","Substance Name":"Wortmannin","IUPAC Name":"(1S,6bR,9aS,11R,11bR)-1-(Methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h][2]benzopyran-11-yl acetate","Molecular Formula":"C23H24O8","SMILES":"COC[C@H]1OC(=O)C2=COC3=C2[C@@]1(C)C1=C([C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O)C3=O","InChI":"InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1","InChIKey":"QDLHCMPXEPAAMD-QAIWCSMKSA-N","Average Mass":428.437,"Monoisotopic Mass":428.14712}
{"CAS":"NOCAS_1021435","Substance Name":"Escherichia coli O157:H7"}
{"CAS":"6827-26-5","Substance Name":"Oxaziridine","IUPAC Name":"Oxaziridine","Molecular Formula":"CH3NO","SMILES":"C1NO1","InChI":"InChI=1S/CH3NO/c1-2-3-1/h2H,1H2","InChIKey":"SJGALSBBFTYSBA-UHFFFAOYSA-N","Average Mass":45.041,"Monoisotopic Mass":45.02146}
{"CAS":"1801552-01-1","Substance Name":"THJ-2201","IUPAC Name":"[1-(5-Fluoropentyl)-1H-indazol-3-yl](naphthalen-1-yl)methanone","Molecular Formula":"C23H21FN2O","SMILES":"FCCCCCN1N=C(C(=O)C2=CC=CC3=C2C=CC=C3)C2=C1C=CC=C2","InChI":"InChI=1S/C23H21FN2O/c24-15-6-1-7-16-26-21-14-5-4-12-20(21)22(25-26)23(27)19-13-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,1,6-7,15-16H2","InChIKey":"DULWRYKFTVFPTL-UHFFFAOYSA-N","Average Mass":360.432,"Monoisotopic Mass":360.16379}
{"CAS":"958264-58-9","Substance Name":"Ceragenin CSA 8","Molecular Formula":"C33H66Cl3N3O4","SMILES":"Cl.Cl.Cl.[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OCCCN)[C@]12C)OCCCN)OCCCN)[C@H](C)CCCO","InChI":"InChI=1S/C33H63N3O4.3ClH/c1-23(8-4-16-37)26-9-10-27-31-28(22-30(33(26,27)3)40-19-7-15-36)32(2)12-11-25(38-17-5-13-34)20-24(32)21-29(31)39-18-6-14-35;;;/h23-31,37H,4-22,34-36H2,1-3H3;3*1H/t23-,24+,25-,26-,27+,28+,29-,30+,31+,32+,33-;;;/m1.../s1","InChIKey":"FNKUOMMDOPHWJB-IPXAKEIBSA-N","Average Mass":675.26,"Monoisotopic Mass":673.41189}
{"CAS":"17642-31-8","Substance Name":"Novichok C01-A035","Molecular Formula":"C2H3Cl2FNO3P","SMILES":"COP(F)(=O)ON=C(Cl)Cl","InChI":"InChI=1/C2H3Cl2FNO3P/c1-8-10(5,7)9-6-2(3)4/h1H3","InChIKey":"MTRLLLLSFQABEH-UHFFFAOYSA-N","Average Mass":209.92,"Monoisotopic Mass":208.92116}
{"CAS":"3116-76-5","Substance Name":"Dicloxacillin","IUPAC Name":"(2S,5R,6R)-6-{[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C19H17Cl2N3O5S","SMILES":"CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1","InChIKey":"YFAGHNZHGGCZAX-JKIFEVAISA-N","Average Mass":470.32,"Monoisotopic Mass":469.0266}
{"CAS":"1192500-31-4","Substance Name":"Avibactam","Molecular Formula":"C7H11N3O6S","SMILES":"NC(=O)[C@@H]1CC[C@@H]2C[N@]1C(=O)N2OS(O)(=O)=O","InChI":"InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1","InChIKey":"NDCUAPJVLWFHHB-UHNVWZDZSA-N","Average Mass":265.24,"Monoisotopic Mass":265.03686}
{"CAS":"9009-65-8","Substance Name":"Protamines, sulfates"}
{"CAS":"16090-09-8","Substance Name":"Lithium succinate","Molecular Formula":"C4H6LiO4","SMILES":"[Li+].OC(=O)CCC(O)=O","InChI":"InChI=1S/C4H6O4.Li/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+1","InChIKey":"LQNUMILKBSMSMM-UHFFFAOYSA-N","Average Mass":125.03,"Monoisotopic Mass":125.04206}
{"CAS":"7785-87-7","Substance Name":"Manganese sulfate (1:1)","IUPAC Name":"Manganese(2+) sulfate","Molecular Formula":"MnO4S","SMILES":"[Mn++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"SQQMAOCOWKFBNP-UHFFFAOYSA-L","Average Mass":150.99,"Monoisotopic Mass":150.88977}
{"CAS":"61244-93-7","Substance Name":"Propadienone","Molecular Formula":"C3H2O","SMILES":"C=C=C=O","InChI":"InChI=1/C3H2O/c1-2-3-4/h1H2","InChIKey":"TURAMGVWNUTQKH-UHFFFAOYNA-N","Average Mass":54.048,"Monoisotopic Mass":54.01056}
{"CAS":"228546-92-7","Substance Name":"CR665","IUPAC Name":"D-Phenylalanyl-D-phenylalanyl-D-norleucyl-N~5~-(diaminomethylidene)-N-[(pyridin-4-yl)methyl]-D-ornithinamide","Molecular Formula":"C36H49N9O4","SMILES":"CCCC[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC1=CC=NC=C1","InChI":"InChI=1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/t28-,29-,30-,31-/m1/s1","InChIKey":"DBOGGOVKHSCMNB-OMRVPHBLSA-N","Average Mass":671.847,"Monoisotopic Mass":671.39075}
{"CAS":"54085-64-2","Substance Name":"Moscovium"}
{"CAS":"86933-75-7","Substance Name":"Neurokinin beta","IUPAC Name":"L-alpha-Aspartyl-L-methionyl-L-histidyl-L-alpha-aspartyl-L-phenylalanyl-L-phenylalanyl-L-valylglycyl-L-leucyl-L-methioninamide","Molecular Formula":"C55H79N13O14S2","SMILES":"CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O","InChI":"InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1","InChIKey":"NHXYSAFTNPANFK-HDMCBQFHSA-N","Average Mass":1210.43,"Monoisotopic Mass":1209.53109}
{"CAS":"313651-25-1","Substance Name":"4-Methylpregabalin","IUPAC Name":"3-(Aminomethyl)-4,5-dimethylhexanoic acid","Molecular Formula":"C9H19NO2","SMILES":"CC(C)C(C)C(CN)CC(O)=O","InChI":"InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)","InChIKey":"IASDTUBNBCYCJG-UHFFFAOYSA-N","Average Mass":173.256,"Monoisotopic Mass":173.14158}
{"CAS":"102-04-5","Substance Name":"2-Propanone, 1,3-diphenyl-","IUPAC Name":"1,3-Diphenylpropan-2-one","Molecular Formula":"C15H14O","SMILES":"O=C(CC1=CC=CC=C1)CC1=CC=CC=C1","InChI":"InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2","InChIKey":"YFKBXYGUSOXJGS-UHFFFAOYSA-N","Average Mass":210.276,"Monoisotopic Mass":210.10447}
{"CAS":"80863-62-3","Substance Name":"Alitame (Parent)","IUPAC Name":"L-alpha-Aspartyl-N-(2,2,4,4-tetramethylthietan-3-yl)-D-alaninamide","Molecular Formula":"C14H25N3O4S","SMILES":"C[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C","InChI":"InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1","InChIKey":"IVBOUFAWPCPFTQ-SFYZADRCSA-N","Average Mass":331.43,"Monoisotopic Mass":331.15658}
{"CAS":"1081-34-1","Substance Name":"alpha-Terthiophene","IUPAC Name":"1~2~,2~2~:2~5~,3~2~-Terthiophene","Molecular Formula":"C12H8S3","SMILES":"S1C=CC=C1C1=CC=C(S1)C1=CC=CS1","InChI":"InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H","InChIKey":"KXSFECAJUBPPFE-UHFFFAOYSA-N","Average Mass":248.38,"Monoisotopic Mass":247.97881}
{"CAS":"287715-39-3","Substance Name":"Pentamethylmolybdenum","Molecular Formula":"C5H15Mo","SMILES":"C[Mo](C)(C)(C)C","InChI":"InChI=1S/5CH3.Mo/h5*1H3;","InChIKey":"FTVDJTDTZCYEAJ-UHFFFAOYSA-N","Average Mass":171.13,"Monoisotopic Mass":173.02278}
{"CAS":"219986-75-1","Substance Name":"1-(8-Bromo-2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b']difuran-4-yl)propan-2-amine","IUPAC Name":"1-(8-Bromo-2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b']difuran-4-yl)propan-2-amine","Molecular Formula":"C13H16BrNO2","SMILES":"CC(N)CC1=C2CCOC2=C(Br)C2=C1OCC2","InChI":"InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3","InChIKey":"FKRREVSELFOLDT-UHFFFAOYSA-N","Average Mass":298.18,"Monoisotopic Mass":297.03644}
{"CAS":"964-26-1","Substance Name":"2'-Deoxyuridylic acid","IUPAC Name":"2'-Deoxy-5'-uridylic acid","Molecular Formula":"C9H13N2O8P","SMILES":"O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","InChIKey":"JSRLJPSBLDHEIO-SHYZEUOFSA-N","Average Mass":308.183,"Monoisotopic Mass":308.04095}
{"CAS":"3576-88-3","Substance Name":"2,2'-Iminobis(4,6-diamino-1,3,5-triazine)","IUPAC Name":"N-(4,6-Diimino-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-4,6-diimino-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine","Molecular Formula":"C6H9N11","SMILES":"N=C1NC(=N)N=C(NC2=NC(=N)NC(=N)N2)N1","InChI":"InChI=1S/C6H9N11/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6/h(H9,7,8,9,10,11,12,13,14,15,16,17)","InChIKey":"YZEZMSPGIPTEBA-UHFFFAOYSA-N","Average Mass":235.215,"Monoisotopic Mass":235.10424}
{"CAS":"2524-02-9","Substance Name":"Thiophosphoryl difluoride monochloride","IUPAC Name":"Phosphorothioic chloride difluoride","Molecular Formula":"ClF2PS","SMILES":"FP(F)(Cl)=S","InChI":"InChI=1S/ClF2PS/c1-4(2,3)5","InChIKey":"PBDMSMPIDQNREV-UHFFFAOYSA-N","Average Mass":136.48,"Monoisotopic Mass":135.91149}
{"CAS":"1071517-39-9","Substance Name":"N-(3-((1R,2S,7R,8S)-3-((4-fluorophenyl)methyl)-6-hydroxy-4-oxo-3-azatricyclo (6.2.1.02,7)undec-5-en-5-yl)-1,1-dioxo-1,4-dihydro-1lambda6,2,4-benzothiadiazin-7- yl)methanesulfonamide","Molecular Formula":"C25H25FN4O6S2","SMILES":"[H][C@@]12CC[C@@]([H])(C1)[C@@]1([H])C(O)=C(C(=O)N(CC3=CC=C(F)C=C3)[C@@]21[H])C1=NS(=O)(=O)C2=CC(NS(C)(=O)=O)=CC=C2N1","InChI":"InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1","InChIKey":"DEKOYVOWOVJMPM-RLHIPHHXSA-N","Average Mass":560.62,"Monoisotopic Mass":560.11996}
{"CAS":"822-16-2","Substance Name":"Sodium octadecanoate","IUPAC Name":"Sodium octadecanoate","Molecular Formula":"C18H35NaO2","SMILES":"[Na+].CCCCCCCCCCCCCCCCCC([O-])=O","InChI":"InChI=1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1","InChIKey":"RYYKJJJTJZKILX-UHFFFAOYSA-M","Average Mass":306.466,"Monoisotopic Mass":306.25347}
{"CAS":"96-49-1","Substance Name":"1,3-Dioxolan-2-one","IUPAC Name":"1,3-Dioxolan-2-one","Molecular Formula":"C3H4O3","SMILES":"O=C1OCCO1","InChI":"InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2","InChIKey":"KMTRUDSVKNLOMY-UHFFFAOYSA-N","Average Mass":88.062,"Monoisotopic Mass":88.01604}
{"CAS":"259793-96-9","Substance Name":"6-Fluoro-3-hydroxypyrazine-2-carboxamide","IUPAC Name":"6-Fluoro-3-hydroxypyrazine-2-carboxamide","Molecular Formula":"C5H4FN3O2","SMILES":"NC(=O)C1=NC(F)=CN=C1O","InChI":"InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)","InChIKey":"ZCGNOVWYSGBHAU-UHFFFAOYSA-N","Average Mass":157.104,"Monoisotopic Mass":157.02875}
{"CAS":"1330-78-5","Substance Name":"Tris(methylphenyl) phosphate"}
{"CAS":"9012-54-8","Substance Name":"Cellulase"}
{"CAS":"3466-75-9","Substance Name":"9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol","IUPAC Name":"9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol","Molecular Formula":"C19H29NO3","SMILES":"COC1=C(OC)C=C2C3CC(O)C(CC(C)C)CN3CCC2=C1","InChI":"InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3","InChIKey":"WEQLWGNDNRARGE-UHFFFAOYSA-N","Average Mass":319.445,"Monoisotopic Mass":319.21474}
{"CAS":"4270-96-6","Substance Name":"1,2,3,4,5-Benzenepentol","IUPAC Name":"Benzene-1,2,3,4,5-pentol","Molecular Formula":"C6H6O5","SMILES":"OC1=CC(O)=C(O)C(O)=C1O","InChI":"InChI=1S/C6H6O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1,7-11H","InChIKey":"RUFWIGMRKSSQJC-UHFFFAOYSA-N","Average Mass":158.109,"Monoisotopic Mass":158.02152}
{"CAS":"15980-15-1","Substance Name":"1,4-Oxathiane","IUPAC Name":"1,4-Oxathiane","Molecular Formula":"C4H8OS","SMILES":"C1CSCCO1","InChI":"InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2","InChIKey":"JBYHSSAVUBIJMK-UHFFFAOYSA-N","Average Mass":104.17,"Monoisotopic Mass":104.02959}
{"CAS":"NOCAS_1336361","Substance Name":"17alpha-Ethynylestradiol 3-benzoate","Molecular Formula":"C27H28O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)C3=CC=CC=C3)=C4)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C27H28O3/c1-3-27(29)16-14-24-23-11-9-19-17-20(30-25(28)18-7-5-4-6-8-18)10-12-21(19)22(23)13-15-26(24,27)2/h1,4-8,10,12,17,22-24,29H,9,11,13-16H2,2H3/t22-,23-,24+,26+,27+/m1/s1","InChIKey":"PQPDFKSTDGKONX-IUJPGNIVSA-N","Average Mass":400.518,"Monoisotopic Mass":400.20385}
{"CAS":"62-38-4","Substance Name":"Phenylmercuric acetate","IUPAC Name":"(Acetato-kappaO)(phenyl)mercury","Molecular Formula":"C8H8HgO2","SMILES":"CC(=O)O[Hg]C1=CC=CC=C1","InChI":"InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1","InChIKey":"XEBWQGVWTUSTLN-UHFFFAOYSA-M","Average Mass":336.74,"Monoisotopic Mass":338.02307}
{"CAS":"93406-27-0","Substance Name":"3-(Diphenylmethyl)morpholine","IUPAC Name":"3-(Diphenylmethyl)morpholine","Molecular Formula":"C17H19NO","SMILES":"C1COCC(N1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C17H19NO/c1-3-7-14(8-4-1)17(15-9-5-2-6-10-15)16-13-19-12-11-18-16/h1-10,16-18H,11-13H2","InChIKey":"OVLYYUBKZWEOEQ-UHFFFAOYSA-N","Average Mass":253.345,"Monoisotopic Mass":253.14666}
{"CAS":"122168-40-5","Substance Name":"Gymnemic acid I","IUPAC Name":"28-(Acetyloxy)-16beta,22alpha,23-trihydroxy-21beta-{[(2E)-2-methylbut-2-enoyl]oxy}olean-12-en-3beta-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C43H66O14","SMILES":"C\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C","InChI":"InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1","InChIKey":"VEFSVJGWJQPWFS-ZXKKMYOJSA-N","Average Mass":806.987,"Monoisotopic Mass":806.44526}
{"CAS":"115166-32-0","Substance Name":"Grandinin","Molecular Formula":"C46H34O30","SMILES":"[H]OCC1OC(O[H])([C@H](O[H])[C@@H]1O[H])[C@@]1([H])C2OC(=O)C3=C1C(O[H])=C(O[H])C(O[H])=C3C1=C3C(=C(O[H])C(O[H])=C1O[H])C1=C(O[H])C(O[H])=C(O[H])C=C1C(=O)OC1COC(=O)C4=CC(O[H])=C(O[H])C(O[H])=C4C4=C(O[H])C(O[H])=C(O[H])C=C4C(=O)OC1C2OC3=O","InChI":"InChI=1S/C46H34O30/c47-4-12-27(54)40(64)46(70,76-12)23-22-21-19(33(60)36(63)34(22)61)18-20-17(31(58)35(62)32(18)59)16-8(3-11(50)26(53)30(16)57)42(66)72-13-5-71-41(65)6-1-9(48)24(51)28(55)14(6)15-7(2-10(49)25(52)29(15)56)43(67)73-37(13)39(75-44(20)68)38(23)74-45(21)69/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2/t12?,13?,23-,27-,37?,38?,39?,40-,46?/m1/s1","InChIKey":"GCEXRPOQEVIITL-XJDSPLDHSA-N","Average Mass":1066.748,"Monoisotopic Mass":1066.11349}
{"CAS":"75018-70-1","Substance Name":"2-[[[[(3α,5β,7α,12α,20S)-3,7,12-Trihydroxy-20-methylpregnan-21-yl]seleno-75Se]acetyl]amino]ethanesulfonic acid","Molecular Formula":"C26H45NO7S[75Se]","SMILES":"C[C@H](C[75Se]CC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","InChI":"InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/i36-4","InChIKey":"JCMLWGQJPSGGEI-DJQDYNOGSA-N","Average Mass":590.63,"Monoisotopic Mass":590.2142}
{"CAS":"513-85-9","Substance Name":"2,3-Butanediol","IUPAC Name":"Butane-2,3-diol","Molecular Formula":"C4H10O2","SMILES":"CC(O)C(C)O","InChI":"InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3","InChIKey":"OWBTYPJTUOEWEK-UHFFFAOYSA-N","Average Mass":90.122,"Monoisotopic Mass":90.06808}
{"CAS":"1310-58-3","Substance Name":"Potassium hydroxide","IUPAC Name":"Potassium hydroxide","Molecular Formula":"HKO","SMILES":"[OH-].[K+]","InChI":"InChI=1S/K.H2O/h;1H2/q+1;/p-1","InChIKey":"KWYUFKZDYYNOTN-UHFFFAOYSA-M","Average Mass":56.105,"Monoisotopic Mass":55.96645}
{"CAS":"15520-10-2","Substance Name":"2-Methylpentanediamine","IUPAC Name":"2-Methylpentane-1,5-diamine","Molecular Formula":"C6H16N2","SMILES":"CC(CN)CCCN","InChI":"InChI=1S/C6H16N2/c1-6(5-8)3-2-4-7/h6H,2-5,7-8H2,1H3","InChIKey":"JZUHIOJYCPIVLQ-UHFFFAOYSA-N","Average Mass":116.208,"Monoisotopic Mass":116.13135}
{"CAS":"3605-01-4","Substance Name":"Piribedil","IUPAC Name":"2-{4-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine","Molecular Formula":"C16H18N4O2","SMILES":"C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2","InChIKey":"OQDPVLVUJFGPGQ-UHFFFAOYSA-N","Average Mass":298.346,"Monoisotopic Mass":298.14298}
{"CAS":"NOCAS_1319328","Substance Name":"Merelaniite"}
{"CAS":"99-26-3","Substance Name":"Bismuth subgallate","IUPAC Name":"2,7-Dihydroxy-2H-1,3,2-benzodioxabismole-5-carboxylic acid","Molecular Formula":"C7H5BiO6","SMILES":"O[Bi]1OC2=C(O1)C(O)=CC(=C2)C(O)=O","InChI":"InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3","InChIKey":"JAONZGLTYYUPCT-UHFFFAOYSA-K","Average Mass":394.091,"Monoisotopic Mass":393.98901}
{"CAS":"8008-20-6","Substance Name":"Kerosine"}
{"CAS":"507-40-4","Substance Name":"Hypochlorous acid, 1,1-dimethylethyl ester","IUPAC Name":"tert-Butyl hypochlorite","Molecular Formula":"C4H9ClO","SMILES":"CC(C)(C)OCl","InChI":"InChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3","InChIKey":"IXZDIALLLMRYOU-UHFFFAOYSA-N","Average Mass":108.57,"Monoisotopic Mass":108.03419}
{"CAS":"13940-63-1","Substance Name":"Difluorogermane","IUPAC Name":"Difluorogermane","Molecular Formula":"F2GeH2","SMILES":"[H][Ge]([H])(F)F","InChI":"InChI=1S/F2GeH2/c1-3-2/h3H2","InChIKey":"RMORSIGFWJDPMT-UHFFFAOYSA-N","Average Mass":112.643,"Monoisotopic Mass":113.93363}
{"CAS":"17230-88-5","Substance Name":"Danazol","IUPAC Name":"(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol","Molecular Formula":"C22H27NO2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC5=C(C[C@]34C)C=NO5)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1","InChIKey":"POZRVZJJTULAOH-LHZXLZLDSA-N","Average Mass":337.463,"Monoisotopic Mass":337.20418}
{"CAS":"58-32-2","Substance Name":"Dipyridamole","IUPAC Name":"2,2',2'',2'''-{[4,8-Di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo}tetra(ethan-1-ol)","Molecular Formula":"C24H40N8O4","SMILES":"OCCN(CCO)C1=NC(N2CCCCC2)=C2N=C(N=C(N3CCCCC3)C2=N1)N(CCO)CCO","InChI":"InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2","InChIKey":"IZEKFCXSFNUWAM-UHFFFAOYSA-N","Average Mass":504.636,"Monoisotopic Mass":504.31725}
{"CAS":"13126-12-0","Substance Name":"Rubidium nitrate","IUPAC Name":"Rubidium nitrate","Molecular Formula":"NO3Rb","SMILES":"[Rb+].[O-][N+]([O-])=O","InChI":"InChI=1S/NO3.Rb/c2-1(3)4;/q-1;+1","InChIKey":"RTHYXYOJKHGZJT-UHFFFAOYSA-N","Average Mass":147.472,"Monoisotopic Mass":146.89961}
{"CAS":"80830-42-8","Substance Name":"Rentiapril","IUPAC Name":"(2R,4R)-2-(2-Hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid","Molecular Formula":"C13H15NO4S2","SMILES":"OC(=O)[C@@H]1CS[C@@H](N1C(=O)CCS)C1=CC=CC=C1O","InChI":"InChI=1S/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12+/m0/s1","InChIKey":"BSHDUMDXSRLRBI-JOYOIKCWSA-N","Average Mass":313.39,"Monoisotopic Mass":313.04425}
{"CAS":"36653-82-4","Substance Name":"1-Hexadecanol","IUPAC Name":"Hexadecan-1-ol","Molecular Formula":"C16H34O","SMILES":"CCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3","InChIKey":"BXWNKGSJHAJOGX-UHFFFAOYSA-N","Average Mass":242.447,"Monoisotopic Mass":242.26097}
{"CAS":"122-62-3","Substance Name":"Bis(2-ethylhexyl) decanedioate","IUPAC Name":"Bis(2-ethylhexyl) decanedioate","Molecular Formula":"C26H50O4","SMILES":"CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC","InChI":"InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3","InChIKey":"VJHINFRRDQUWOJ-UHFFFAOYSA-N","Average Mass":426.682,"Monoisotopic Mass":426.37091}
{"CAS":"252-09-5","Substance Name":"7lambda~4~-[1,2]Dithiolo[1,5-b][1,2]dithiole","IUPAC Name":"7lambda~4~-[1,2]Dithiolo[1,5-b][1,2]dithiole","Molecular Formula":"C5H4S3","SMILES":"S1C=CC2=S1SC=C2","InChI":"InChI=1S/C5H4S3/c1-3-6-8-5(1)2-4-7-8/h1-4H","InChIKey":"JUEJPBZMWHMMPS-UHFFFAOYSA-N","Average Mass":160.27,"Monoisotopic Mass":159.94751}
{"CAS":"459-67-6","Substance Name":"Hydnocarpic acid","IUPAC Name":"11-[(1R)-Cyclopent-2-en-1-yl]undecanoic acid","Molecular Formula":"C16H28O2","SMILES":"OC(=O)CCCCCCCCCC[C@@H]1CCC=C1","InChI":"InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m0/s1","InChIKey":"SRELFLQJDOTNLJ-HNNXBMFYSA-N","Average Mass":252.398,"Monoisotopic Mass":252.20893}
{"CAS":"289-43-0","Substance Name":"1,4,2,5-Diazadiborine","Molecular Formula":"C2H2B2N2","SMILES":"B1=CN=BC=N1","InChI":"InChI=1S/C2H2B2N2/c1-3-6-2-4-5-1/h1-2H","InChIKey":"ZADCQHPUUMQREX-UHFFFAOYSA-N","Average Mass":75.67,"Monoisotopic Mass":76.04041}
{"CAS":"4684-32-6","Substance Name":"Picrinine","IUPAC Name":"Methyl 1,2-dihydro-2,5-epoxyakuammilan-17-oate","Molecular Formula":"C20H22N2O3","SMILES":"[H]C12CC34C(C(=O)OC)C5([H])CC([H])(N1CC5=CC)C3(NC1=CC=CC=C41)O2","InChI":"InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3","InChIKey":"BDXYPHKGNUGUFG-UHFFFAOYSA-N","Average Mass":338.407,"Monoisotopic Mass":338.16304}
{"CAS":"19077-87-3","Substance Name":"Europinidin","IUPAC Name":"2-(3,4-Dihydroxy-5-methoxyphenyl)-3,7-dihydroxy-5-methoxy-1-benzopyran-1-ium chloride","Molecular Formula":"C17H15ClO7","SMILES":"[Cl-].COC1=CC(=CC(O)=C1O)C1=C(O)C=C2C(OC)=CC(O)=CC2=[O+]1","InChI":"InChI=1S/C17H14O7.ClH/c1-22-13-5-9(18)6-14-10(13)7-12(20)17(24-14)8-3-11(19)16(21)15(4-8)23-2;/h3-7H,1-2H3,(H3-,18,19,20,21);1H","InChIKey":"DXJJMWFCXMSDNC-UHFFFAOYSA-N","Average Mass":366.75,"Monoisotopic Mass":366.05063}
{"CAS":"553-24-2","Substance Name":"3-Amino-7-dimethylamino-2-methylphenazine hydrochloride","IUPAC Name":"N~8~,N~8~,3-Trimethylphenazine-2,8-diamine--hydrogen chloride (1/1)","Molecular Formula":"C15H17ClN4","SMILES":"Cl.CN(C)C1=CC2=C(C=C1)N=C1C=C(C)C(N)=CC1=N2","InChI":"InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H","InChIKey":"PGSADBUBUOPOJS-UHFFFAOYSA-N","Average Mass":288.78,"Monoisotopic Mass":288.11417}
{"CAS":"439239-90-4","Substance Name":"Lasmiditan","IUPAC Name":"2,4,6-Trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide","Molecular Formula":"C19H18F3N3O2","SMILES":"CN1CCC(CC1)C(=O)C1=NC(NC(=O)C2=C(F)C=C(F)C=C2F)=CC=C1","InChI":"InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)","InChIKey":"XEDHVZKDSYZQBF-UHFFFAOYSA-N","Average Mass":377.367,"Monoisotopic Mass":377.13511}
{"CAS":"116728-65-5","Substance Name":"Metazosin","IUPAC Name":"1-[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-methoxypropan-1-one","Molecular Formula":"C18H25N5O4","SMILES":"COC(C)C(=O)N1CCN(CC1)C1=NC2=CC(OC)=C(OC)C=C2C(N)=N1","InChI":"InChI=1S/C18H25N5O4/c1-11(25-2)17(24)22-5-7-23(8-6-22)18-20-13-10-15(27-4)14(26-3)9-12(13)16(19)21-18/h9-11H,5-8H2,1-4H3,(H2,19,20,21)","InChIKey":"YEOTYALSMRNXLJ-UHFFFAOYSA-N","Average Mass":375.429,"Monoisotopic Mass":375.19065}
{"CAS":"10124-50-2","Substance Name":"Potassium arsenite (1:x)"}
{"CAS":"134308-13-7","Substance Name":"Tolcapone","IUPAC Name":"(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone","Molecular Formula":"C14H11NO5","SMILES":"CC1=CC=C(C=C1)C(=O)C1=CC(O)=C(O)C(=C1)[N+]([O-])=O","InChI":"InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3","InChIKey":"MIQPIUSUKVNLNT-UHFFFAOYSA-N","Average Mass":273.244,"Monoisotopic Mass":273.06372}
{"CAS":"75747-14-7","Substance Name":"Tanespimycin","IUPAC Name":"(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-Hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[(prop-2-en-1-yl)amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate","Molecular Formula":"C31H43N3O8","SMILES":"CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\\C(C)=C\\C=C/[C@H](OC)[C@@H](OC(N)=O)\\C(C)=C\\[C@H](C)[C@H]1O)C2=O","InChI":"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1","InChIKey":"AYUNIORJHRXIBJ-TXHRRWQRSA-N","Average Mass":585.698,"Monoisotopic Mass":585.30502}
{"CAS":"542-46-1","Substance Name":"9-Cycloheptadecen-1-one, (9Z)-","IUPAC Name":"(9Z)-Cycloheptadec-9-en-1-one","Molecular Formula":"C17H30O","SMILES":"O=C1CCCCCCC\\C=C/CCCCCCC1","InChI":"InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1-","InChIKey":"ZKVZSBSZTMPBQR-UPHRSURJSA-N","Average Mass":250.426,"Monoisotopic Mass":250.22967}
{"CAS":"57653-28-8","Substance Name":"1,2,3,4,5,6-Hexahydro-6,11,11-trimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C20H29NO","SMILES":"CC(C)=CCN1CC[C@@]2(C)C3=CC(O)=CC=C3C[C@@H]1C2(C)C","InChI":"InChI=1S/C20H29NO/c1-14(2)8-10-21-11-9-20(5)17-13-16(22)7-6-15(17)12-18(21)19(20,3)4/h6-8,13,18,22H,9-12H2,1-5H3/t18-,20+/m1/s1","InChIKey":"CFUQBFQTFMOZBK-QUCCMNQESA-N","Average Mass":299.458,"Monoisotopic Mass":299.22492}
{"CAS":"10534-44-8","Substance Name":"(1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid","IUPAC Name":"(1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexane-1-carboxylic acid","Molecular Formula":"C7H10O6","SMILES":"O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1","InChIKey":"WVMWZWGZRAXUBK-SYTVJDICSA-N","Average Mass":190.151,"Monoisotopic Mass":190.04774}
{"CAS":"920-52-5","Substance Name":"Hydrogen oxalate monoanion","IUPAC Name":"Hydrogen ethanedioate","Molecular Formula":"C2HO4","SMILES":"OC(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1","InChIKey":"MUBZPKHOEPUJKR-UHFFFAOYSA-M","Average Mass":89.027,"Monoisotopic Mass":88.98803}
{"CAS":"121961-22-6","Substance Name":"Loracarbef monohydrate","IUPAC Name":"(6R,7S)-7-{[(2R)-2-Amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)","Molecular Formula":"C16H18ClN3O5","SMILES":"O.[H][C@]12CCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10-,11-,12+;/m1./s1","InChIKey":"GPYKKBAAPVOCIW-HSASPSRMSA-N","Average Mass":367.79,"Monoisotopic Mass":367.0935}
{"CAS":"551-92-8","Substance Name":"1,2-Dimethyl-5-nitroimidazole","IUPAC Name":"1,2-Dimethyl-5-nitro-1H-imidazole","Molecular Formula":"C5H7N3O2","SMILES":"CN1C(C)=NC=C1[N+]([O-])=O","InChI":"InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3","InChIKey":"IBXPYPUJPLLOIN-UHFFFAOYSA-N","Average Mass":141.13,"Monoisotopic Mass":141.05383}
{"CAS":"41451-68-7","Substance Name":"Steganacin","IUPAC Name":"(3aR,14R,14aR)-6,7,8-Trimethoxy-3-oxo-1,3,3a,4,14,14a-hexahydro-11H-benzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-14-yl acetate","Molecular Formula":"C24H24O9","SMILES":"[H][C@@]12CC3=CC(OC)=C(OC)C(OC)=C3C3=CC4=C(OCO4)C=C3[C@]([H])(OC(C)=O)[C@@]1([H])COC2=O","InChI":"InChI=1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16+,21+/m1/s1","InChIKey":"XJTXBUKLGQCZHC-XFQAVAEZSA-N","Average Mass":456.447,"Monoisotopic Mass":456.14203}
{"CAS":"15810-50-1","Substance Name":"Tetrakis(pyridine)silver(II) peroxydisulfate","Molecular Formula":"C20H20AgN4","SMILES":"[Ag].C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1","InChI":"InChI=1S/4C5H5N.Ag/c4*1-2-4-6-5-3-1;/h4*1-5H;","InChIKey":"PSGGLQPNTOVNKU-UHFFFAOYSA-N","Average Mass":424.276,"Monoisotopic Mass":423.07389}
{"CAS":"529-23-7","Substance Name":"2-Aminobenzaldehyde","IUPAC Name":"2-Aminobenzaldehyde","Molecular Formula":"C7H7NO","SMILES":"NC1=C(C=O)C=CC=C1","InChI":"InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2","InChIKey":"FXWFZIRWWNPPOV-UHFFFAOYSA-N","Average Mass":121.139,"Monoisotopic Mass":121.05276}
{"CAS":"146905-79-5","Substance Name":"Aluminoxanes"}
{"CAS":"59708-50-8","Substance Name":"N-Methylnorcarfentanil","Molecular Formula":"C17H24N2O3","SMILES":"CCC(=O)N(C1=CC=CC=C1)C1(CCN(C)CC1)C(=O)OC","InChI":"InChI=1S/C17H24N2O3/c1-4-15(20)19(14-8-6-5-7-9-14)17(16(21)22-3)10-12-18(2)13-11-17/h5-9H,4,10-13H2,1-3H3","InChIKey":"KKEVIELPQLXPRR-UHFFFAOYSA-N","Average Mass":304.39,"Monoisotopic Mass":304.17869}
{"CAS":"24602-86-6","Substance Name":"2,6-Dimethyl-4-tridecylmorpholine","IUPAC Name":"2,6-Dimethyl-4-tridecylmorpholine","Molecular Formula":"C19H39NO","SMILES":"CCCCCCCCCCCCCN1CC(C)OC(C)C1","InChI":"InChI=1/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3","InChIKey":"YTOPFCCWCSOHFV-UHFFFAOYSA-N","Average Mass":297.527,"Monoisotopic Mass":297.30316}
{"CAS":"106266-06-2","Substance Name":"Risperidone","IUPAC Name":"3-{2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one","Molecular Formula":"C23H27FN4O2","SMILES":"CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1","InChI":"InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3","InChIKey":"RAPZEAPATHNIPO-UHFFFAOYSA-N","Average Mass":410.493,"Monoisotopic Mass":410.2118}
{"CAS":"1259440-61-3","Substance Name":"Benzhydrocodone","Molecular Formula":"C25H25NO4","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC=C2OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C25H25NO4/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3/t17-,18+,23-,25-/m0/s1","InChIKey":"VPMRSLWWUXNYRY-PJCFOSJUSA-N","Average Mass":403.478,"Monoisotopic Mass":403.17836}
{"CAS":"87-52-5","Substance Name":"1H-Indole-3-methanamine, N,N-dimethyl-","IUPAC Name":"1-(1H-Indol-3-yl)-N,N-dimethylmethanamine","Molecular Formula":"C11H14N2","SMILES":"CN(C)CC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3","InChIKey":"OCDGBSUVYYVKQZ-UHFFFAOYSA-N","Average Mass":174.247,"Monoisotopic Mass":174.1157}
{"CAS":"96-32-2","Substance Name":"Methyl bromoacetate","IUPAC Name":"Methyl bromoacetate","Molecular Formula":"C3H5BrO2","SMILES":"COC(=O)CBr","InChI":"InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3","InChIKey":"YDCHPLOFQATIDS-UHFFFAOYSA-N","Average Mass":152.975,"Monoisotopic Mass":151.94729}
{"CAS":"13657-68-6","Substance Name":"(+)-Curdione","Molecular Formula":"C15H24O2","SMILES":"CC(C)[C@@H]1CC(=O)[C@@H](C)CCC=C(C)CC1=O","InChI":"InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13-/m0/s1","InChIKey":"KDPFMRXIVDLQKX-ISGXEFFDSA-N","Average Mass":236.355,"Monoisotopic Mass":236.17763}
{"CAS":"16984-48-8","Substance Name":"Fluoride","IUPAC Name":"Fluoride","Molecular Formula":"F","SMILES":"[F-]","InChI":"InChI=1S/FH/h1H/p-1","InChIKey":"KRHYYFGTRYWZRS-UHFFFAOYSA-M","Average Mass":18.99895,"Monoisotopic Mass":18.99895}
{"CAS":"74798-17-7","Substance Name":"Estra-1(10),2,4-triene-3,17-diyl diundec-10-enoate","IUPAC Name":"17beta-Estra-1(10),2,4-triene-3,17-diyl diundec-10-enoate","Molecular Formula":"C40H60O4","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)CCCCCCCCC=C)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C40H60O4/c1-4-6-8-10-12-14-16-18-20-38(41)43-32-23-25-33-31(30-32)22-24-35-34(33)28-29-40(3)36(35)26-27-37(40)44-39(42)21-19-17-15-13-11-9-7-5-2/h4-5,23,25,30,34-37H,1-2,6-22,24,26-29H2,3H3/t34-,35-,36+,37+,40+/m1/s1","InChIKey":"LVJFPCSLAMHGAU-OBRFQGJBSA-N","Average Mass":604.916,"Monoisotopic Mass":604.44916}
{"CAS":"15112-49-9","Substance Name":"Terminaline","IUPAC Name":"(20S)-20-(Dimethylamino)-5alpha-pregnane-3beta,4alpha-diol","Molecular Formula":"C23H41NO2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])[C@H](O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)N(C)C","InChI":"InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1","InChIKey":"QTNGLMWAVBOBLJ-RCFZRFIHSA-N","Average Mass":363.586,"Monoisotopic Mass":363.31373}
{"CAS":"4314-14-1","Substance Name":"C.I. Solvent Yellow 16","IUPAC Name":"5-Methyl-2-phenyl-4-(phenyldiazenyl)-1,2-dihydro-3H-pyrazol-3-one","Molecular Formula":"C16H14N4O","SMILES":"CC1=C(N=NC2=CC=CC=C2)C(=O)N(N1)C1=CC=CC=C1","InChI":"InChI=1S/C16H14N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-11,19H,1H3","InChIKey":"XOCUHWXGSSSCTJ-UHFFFAOYSA-N","Average Mass":278.315,"Monoisotopic Mass":278.11676}
{"CAS":"308063-42-5","Substance Name":"Butyl rubber"}
{"CAS":"51-20-7","Substance Name":"5-Bromouracil","IUPAC Name":"5-Bromopyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C4H3BrN2O2","SMILES":"BrC1=CNC(=O)NC1=O","InChI":"InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","InChIKey":"LQLQRFGHAALLLE-UHFFFAOYSA-N","Average Mass":190.984,"Monoisotopic Mass":189.93779}
{"CAS":"68409-95-0","Substance Name":"Coke (coal), semi-"}
{"CAS":"7784-00-1","Substance Name":"Silver perrhenate (AgReO4)","IUPAC Name":"Silver(1+) tetraoxidorhenate(1-)","Molecular Formula":"AgO4Re","SMILES":"[Ag+].[O-][Re](=O)(=O)=O","InChI":"InChI=1S/Ag.4O.Re/q+1;;;;-1;","InChIKey":"JRISYOCHUNKJAV-UHFFFAOYSA-N","Average Mass":358.071,"Monoisotopic Mass":357.8405}
{"CAS":"3709-43-1","Substance Name":"Disodium 4,4'-dinitro-2,2'-stilbenedisulfonate","IUPAC Name":"Disodium 2,2'-(ethene-1,2-diyl)bis(5-nitrobenzene-1-sulfonate)","Molecular Formula":"C14H8N2Na2O10S2","SMILES":"[Na+].[Na+].[O-][N+](=O)C1=CC=C(C=CC2=CC=C(C=C2S([O-])(=O)=O)[N+]([O-])=O)C(=C1)S([O-])(=O)=O","InChI":"InChI=1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2","InChIKey":"SDCDTWFAOKXZHD-UHFFFAOYSA-L","Average Mass":474.32,"Monoisotopic Mass":473.94158}
{"CAS":"104987-11-3","Substance Name":"Tacrolimus","IUPAC Name":"(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-Dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,1\n3,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone","Molecular Formula":"C44H69NO12","SMILES":"[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\\C=C(C)\\C[C@H](C)C[C@@H]2OC)C(\\C)=C\\[C@@H]1CC[C@@H](O)[C@@H](C1)OC","InChI":"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1","InChIKey":"QJJXYPPXXYFBGM-LFZNUXCKSA-N","Average Mass":804.031,"Monoisotopic Mass":803.48198}
{"CAS":"17365-11-6","Substance Name":"Theogallin","IUPAC Name":"(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid","Molecular Formula":"C14H16O10","SMILES":"O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C(O)=O","InChI":"InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1","InChIKey":"LDPLFHGGZNSKDS-FTBFGRRBSA-N","Average Mass":344.272,"Monoisotopic Mass":344.07435}
{"CAS":"8047-67-4","Substance Name":"Iron saccharate"}
{"CAS":"100-42-5","Substance Name":"Styrene","IUPAC Name":"Ethenylbenzene","Molecular Formula":"C8H8","SMILES":"C=CC1=CC=CC=C1","InChI":"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2","InChIKey":"PPBRXRYQALVLMV-UHFFFAOYSA-N","Average Mass":104.152,"Monoisotopic Mass":104.0626}
{"CAS":"144510-96-3","Substance Name":"Pixantrone","IUPAC Name":"6,9-Bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione","Molecular Formula":"C17H19N5O2","SMILES":"NCCNC1=C2C(=O)C3=C(C=NC=C3)C(=O)C2=C(NCCN)C=C1","InChI":"InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2","InChIKey":"PEZPMAYDXJQYRV-UHFFFAOYSA-N","Average Mass":325.372,"Monoisotopic Mass":325.15388}
{"CAS":"71963-77-4","Substance Name":"Artemether","IUPAC Name":"(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-Methoxy-3,6,9-trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine","Molecular Formula":"C16H26O5","SMILES":"[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4","InChI":"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1","InChIKey":"SXYIRMFQILZOAM-HVNFFKDJSA-N","Average Mass":298.379,"Monoisotopic Mass":298.17802}
{"CAS":"14902-91-1","Substance Name":"Titanium hydride (TiH4)"}
{"CAS":"1435-55-8","Substance Name":"Hydroquinidine","IUPAC Name":"(9S)-6'-Methoxy-10,11-dihydrocinchonan-9-ol","Molecular Formula":"C20H26N2O2","SMILES":"[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2CC)[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12","InChI":"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1","InChIKey":"LJOQGZACKSYWCH-LHHVKLHASA-N","Average Mass":326.44,"Monoisotopic Mass":326.19943}
{"CAS":"22952-87-0","Substance Name":"Azidomorphine","IUPAC Name":"6beta-Azido-17-methyl-5alpha-4,5-epoxymorphinan-3-ol","Molecular Formula":"C17H20N4O2","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2CC[C@H]4N=[N+]=[N-])=C35","InChI":"InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,22H,3-4,6-8H2,1H3/t10-,11+,12+,16-,17-/m0/s1","InChIKey":"KZOKOEQTKWBKOK-XHQKLZHNSA-N","Average Mass":312.373,"Monoisotopic Mass":312.15863}
{"CAS":"2738-64-9","Substance Name":"Piericidin A","IUPAC Name":"2-[(2E,5E,7E,9R,10R,11E)-10-Hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-5,6-dimethoxy-3-methylpyridin-4-ol","Molecular Formula":"C25H37NO4","SMILES":"COC1=NC(C\\C=C(/C)C\\C=C\\C(\\C)=C\\[C@@H](C)[C@@H](O)C(\\C)=C\\C)=C(C)C(O)=C1OC","InChI":"InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1","InChIKey":"BBLGCDSLCDDALX-LKGBESRRSA-N","Average Mass":415.574,"Monoisotopic Mass":415.27226}
{"CAS":"76420-72-9","Substance Name":"Enalapril acid","IUPAC Name":"N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-L-proline","Molecular Formula":"C18H24N2O5","SMILES":"C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O","InChI":"InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1","InChIKey":"LZFZMUMEGBBDTC-QEJZJMRPSA-N","Average Mass":348.399,"Monoisotopic Mass":348.16852}
{"CAS":"1002-16-0","Substance Name":"Amyl nitrate","IUPAC Name":"Pentyl nitrate","Molecular Formula":"C5H11NO3","SMILES":"CCCCCO[N+]([O-])=O","InChI":"InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3","InChIKey":"HSNWZBCBUUSSQD-UHFFFAOYSA-N","Average Mass":133.147,"Monoisotopic Mass":133.07389}
{"CAS":"93240-66-5","Substance Name":"EA-3148","IUPAC Name":"O-Cyclopentyl S-[2-(diethylamino)ethyl] methylphosphonothioate","Molecular Formula":"C12H26NO2PS","SMILES":"CCN(CC)CCSP(C)(=O)OC1CCCC1","InChI":"InChI=1/C12H26NO2PS/c1-4-13(5-2)10-11-17-16(3,14)15-12-8-6-7-9-12/h12H,4-11H2,1-3H3","InChIKey":"PMVOUPZOZITGTQ-UHFFFAOYSA-N","Average Mass":279.38,"Monoisotopic Mass":279.14219}
{"CAS":"7440-54-2","Substance Name":"Gadolinium","IUPAC Name":"Gadolinium","Molecular Formula":"Gd","SMILES":"[Gd]","InChI":"InChI=1S/Gd","InChIKey":"UIWYJDYFSGRHKR-UHFFFAOYSA-N","Average Mass":157.25,"Monoisotopic Mass":157.92411}
{"CAS":"38937-24-5","Substance Name":"Nandrolone formate","Molecular Formula":"C19H26O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC=O","InChI":"InChI=1S/C19H26O3/c1-19-9-8-15-14-5-3-13(21)10-12(14)2-4-16(15)17(19)6-7-18(19)22-11-20/h10-11,14-18H,2-9H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1","InChIKey":"VTJPCIHYJUPQQW-ZOFHRBRSSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"156-87-6","Substance Name":"3-Aminopropanol","IUPAC Name":"3-Aminopropan-1-ol","Molecular Formula":"C3H9NO","SMILES":"NCCCO","InChI":"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","InChIKey":"WUGQZFFCHPXWKQ-UHFFFAOYSA-N","Average Mass":75.111,"Monoisotopic Mass":75.06841}
{"CAS":"89-82-7","Substance Name":"R-(+)-Pulegone","IUPAC Name":"(5R)-5-Methyl-2-(propan-2-ylidene)cyclohexan-1-one","Molecular Formula":"C10H16O","SMILES":"C[C@@H]1CCC(=C(C)C)C(=O)C1","InChI":"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1","InChIKey":"NZGWDASTMWDZIW-MRVPVSSYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"15687-41-9","Substance Name":"Oxyfedrine","IUPAC Name":"3-{[(1R,2S)-1-Hydroxy-1-phenylpropan-2-yl]amino}-1-(3-methoxyphenyl)propan-1-one","Molecular Formula":"C19H23NO3","SMILES":"COC1=CC=CC(=C1)C(=O)CCN[C@@H](C)[C@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3/t14-,19-/m0/s1","InChIKey":"GDYUVHBMFVMBAF-LIRRHRJNSA-N","Average Mass":313.397,"Monoisotopic Mass":313.16779}
{"CAS":"101343-69-5","Substance Name":"N-(2-Fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide","IUPAC Name":"N-(2-Fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide","Molecular Formula":"C22H27FN2O2","SMILES":"COCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1F","InChI":"InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3","InChIKey":"NYISTOZKVCMVEL-UHFFFAOYSA-N","Average Mass":370.468,"Monoisotopic Mass":370.20566}
{"CAS":"270-68-8","Substance Name":"Isoindole","IUPAC Name":"2H-Isoindole","Molecular Formula":"C8H7N","SMILES":"N1C=C2C=CC=CC2=C1","InChI":"InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H","InChIKey":"VHMICKWLTGFITH-UHFFFAOYSA-N","Average Mass":117.151,"Monoisotopic Mass":117.05785}
{"CAS":"56796-20-4","Substance Name":"Cefmetazole","IUPAC Name":"(6R,7S)-7-{2-[(Cyanomethyl)sulfanyl]acetamido}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C15H17N7O5S3","SMILES":"CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1","InChIKey":"SNBUBQHDYVFSQF-HIFRSBDPSA-N","Average Mass":471.53,"Monoisotopic Mass":471.04533}
{"CAS":"143321-74-8","Substance Name":"N-Methyl-1-{3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl}methanesulfonamide","IUPAC Name":"N-Methyl-1-(3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indol-5-yl)methanesulfonamide","Molecular Formula":"C16H23N3O2S","SMILES":"[H][C@]1(CC2=CNC3=C2C=C(CS(=O)(=O)NC)C=C3)CCCN1C","InChI":"InChI=1S/C16H23N3O2S/c1-17-22(20,21)11-12-5-6-16-15(8-12)13(10-18-16)9-14-4-3-7-19(14)2/h5-6,8,10,14,17-18H,3-4,7,9,11H2,1-2H3/t14-/m1/s1","InChIKey":"BWQZTHPHLITOOZ-CQSZACIVSA-N","Average Mass":321.44,"Monoisotopic Mass":321.1511}
{"CAS":"482-44-0","Substance Name":"Imperatorin","IUPAC Name":"9-[(3-Methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one","Molecular Formula":"C16H14O4","SMILES":"CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2","InChI":"InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3","InChIKey":"OLOOJGVNMBJLLR-UHFFFAOYSA-N","Average Mass":270.284,"Monoisotopic Mass":270.08921}
{"CAS":"1112-56-7","Substance Name":"Stannane, tetraethenyl-","IUPAC Name":"Tetraethenylstannane","Molecular Formula":"C8H12Sn","SMILES":"C=C[Sn](C=C)(C=C)C=C","InChI":"InChI=1S/4C2H3.Sn/c4*1-2;/h4*1H,2H2;","InChIKey":"MZIYQMVHASXABC-UHFFFAOYSA-N","Average Mass":226.894,"Monoisotopic Mass":227.9961}
{"CAS":"151070-83-6","Substance Name":"4-(1H-Imidazol-4-ylmethyl)piperidine","IUPAC Name":"4-[(1H-Imidazol-5-yl)methyl]piperidine","Molecular Formula":"C9H15N3","SMILES":"C(C1CCNCC1)C1=CN=CN1","InChI":"InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)","InChIKey":"MCNGUYXRBCIGOV-UHFFFAOYSA-N","Average Mass":165.24,"Monoisotopic Mass":165.1266}
{"CAS":"524-26-5","Substance Name":"7-(Dimethylamino)-4-hydroxy-3-oxo-3H-phenoxazine-1-carboxylic acid","IUPAC Name":"7-(Dimethylamino)-4-hydroxy-3-oxo-3H-phenoxazine-1-carboxylic acid","Molecular Formula":"C15H12N2O5","SMILES":"CN(C)C1=CC2=C(C=C1)N=C1C(=CC(=O)C(O)=C1O2)C(O)=O","InChI":"InChI=1S/C15H12N2O5/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19/h3-6,19H,1-2H3,(H,20,21)","InChIKey":"YBGOLOJQJWLUQP-UHFFFAOYSA-N","Average Mass":300.27,"Monoisotopic Mass":300.07462}
{"CAS":"514-62-5","Substance Name":"Ferruginol","IUPAC Name":"Abieta-8(14),9(11),12-trien-12-ol","Molecular Formula":"C20H30O","SMILES":"CC(C)C1=C(O)C=C2C(CC[C@H]3C(C)(C)CCC[C@]23C)=C1","InChI":"InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1","InChIKey":"QXNWVJOHUAQHLM-AZUAARDMSA-N","Average Mass":286.459,"Monoisotopic Mass":286.22967}
{"CAS":"13842-48-3","Substance Name":"Tribromosilyl radical","IUPAC Name":"Tribromosilane","Molecular Formula":"Br3HSi","SMILES":"Br[SiH](Br)Br","InChI":"InChI=1S/Br3HSi/c1-4(2)3/h4H","InChIKey":"IBOKZQNMFSHYNQ-UHFFFAOYSA-N","Average Mass":268.805,"Monoisotopic Mass":265.73977}
{"CAS":"111-41-1","Substance Name":"N-(Hydroxyethyl)ethylenediamine","IUPAC Name":"2-[(2-Aminoethyl)amino]ethan-1-ol","Molecular Formula":"C4H12N2O","SMILES":"NCCNCCO","InChI":"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2","InChIKey":"LHIJANUOQQMGNT-UHFFFAOYSA-N","Average Mass":104.153,"Monoisotopic Mass":104.09496}
{"CAS":"NOCAS_1337127","Substance Name":"Disodium Helide - HeNa2"}
{"CAS":"32887-01-7","Substance Name":"Amdinocillin","IUPAC Name":"(2S,5R,6R)-6-{[(Azepan-1-yl)methylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C15H23N3O3S","SMILES":"CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1","InChIKey":"BWWVAEOLVKTZFQ-NTZNESFSSA-N","Average Mass":325.43,"Monoisotopic Mass":325.14601}
{"CAS":"147254-64-6","Substance Name":"Ranirestat","IUPAC Name":"(3R)-2'-[(4-Bromo-2-fluorophenyl)methyl]-1'H-spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5(2'H)-tetrone","Molecular Formula":"C17H11BrFN3O4","SMILES":"FC1=C(CN2C(=O)C3=CC=CN3[C@@]3(CC(=O)NC3=O)C2=O)C=CC(Br)=C1","InChI":"InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1","InChIKey":"QCVNMNYRNIMDKV-QGZVFWFLSA-N","Average Mass":420.194,"Monoisotopic Mass":418.9917}
{"CAS":"868273-06-7","Substance Name":"5-Chloro-3-ethyl-N-[2-[4-(1-piperidinyl)phenyl]ethyl]-1H-indole-2-carboxamide","IUPAC Name":"5-Chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide","Molecular Formula":"C24H28ClN3O","SMILES":"CCC1=C(NC2=C1C=C(Cl)C=C2)C(=O)NCCC1=CC=C(C=C1)N1CCCCC1","InChI":"InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)","InChIKey":"AHFZDNYNXFMRFQ-UHFFFAOYSA-N","Average Mass":409.96,"Monoisotopic Mass":409.19209}
{"CAS":"39235-63-7","Substance Name":"1-(2H-1,3-Benzodioxol-5-yl)-2-methylpropan-2-amine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-2-methylpropan-2-amine","Molecular Formula":"C11H15NO2","SMILES":"CC(C)(N)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C11H15NO2/c1-11(2,12)6-8-3-4-9-10(5-8)14-7-13-9/h3-5H,6-7,12H2,1-2H3","InChIKey":"OIZBHKBNZXRXSM-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"65899-73-2","Substance Name":"Tioconazole","IUPAC Name":"1-{2-[(2-Chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole","Molecular Formula":"C16H13Cl3N2OS","SMILES":"ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1","InChI":"InChI=1/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2","InChIKey":"QXHHHPZILQDDPS-UHFFFAOYSA-N","Average Mass":387.7,"Monoisotopic Mass":385.98142}
{"CAS":"93-03-8","Substance Name":"Benzenemethanol, 3,4-dimethoxy-","IUPAC Name":"(3,4-Dimethoxyphenyl)methanol","Molecular Formula":"C9H12O3","SMILES":"COC1=C(OC)C=C(CO)C=C1","InChI":"InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3","InChIKey":"OEGPRYNGFWGMMV-UHFFFAOYSA-N","Average Mass":168.192,"Monoisotopic Mass":168.07864}
{"CAS":"562-43-6","Substance Name":"2,3-Dihydroxy-3-methylpentanoic acid","IUPAC Name":"4,5-Dideoxy-3-C-methylpentonic acid","Molecular Formula":"C6H12O4","SMILES":"CCC(C)(O)C(O)C(O)=O","InChI":"InChI=1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)","InChIKey":"PDGXJDXVGMHUIR-UHFFFAOYSA-N","Average Mass":148.158,"Monoisotopic Mass":148.07356}
{"CAS":"2406-52-2","Substance Name":"Stannane","IUPAC Name":"Stannane","Molecular Formula":"H4Sn","SMILES":"[H][Sn]([H])([H])[H]","InChI":"InChI=1S/Sn.4H","InChIKey":"KXCAEQNNTZANTK-UHFFFAOYSA-N","Average Mass":122.742,"Monoisotopic Mass":123.9335}
{"CAS":"93413-69-5","Substance Name":"Venlafaxine","IUPAC Name":"1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol","Molecular Formula":"C17H27NO2","SMILES":"COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1","InChI":"InChI=1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3","InChIKey":"PNVNVHUZROJLTJ-UHFFFAOYSA-N","Average Mass":277.408,"Monoisotopic Mass":277.20418}
{"CAS":"815588-85-3","Substance Name":"Heptyl N-[5-(2-deoxy-β-D-erythro-pentofuranosyl)-3,4,5,6-tetrahydro-4-oxo-1,3,5-triazin-2-yl]carbamate","IUPAC Name":"1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-4-{[(heptyloxy)carbonyl]amino}-5,6-dihydro-1,3,5-triazin-2(1H)-one","Molecular Formula":"C16H28N4O6","SMILES":"CCCCCCCOC(=O)NC1=NC(=O)N(CN1)[C@H]1C[C@H](O)[C@@H](CO)O1","InChI":"InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/t11-,12+,13+/m0/s1","InChIKey":"SZWIAFVYPPMZML-YNEHKIRRSA-N","Average Mass":372.422,"Monoisotopic Mass":372.20089}
{"CAS":"1066-17-7","Substance Name":"Colistin"}
{"CAS":"2699-79-8","Substance Name":"Sulfuryl fluoride","IUPAC Name":"Sulfuryl difluoride","Molecular Formula":"F2O2S","SMILES":"FS(F)(=O)=O","InChI":"InChI=1S/F2O2S/c1-5(2,3)4","InChIKey":"OBTWBSRJZRCYQV-UHFFFAOYSA-N","Average Mass":102.05,"Monoisotopic Mass":101.95871}
{"CAS":"121-92-6","Substance Name":"3-Nitrobenzoic acid","IUPAC Name":"3-Nitrobenzoic acid","Molecular Formula":"C7H5NO4","SMILES":"OC(=O)C1=CC=CC(=C1)[N+]([O-])=O","InChI":"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","InChIKey":"AFPHTEQTJZKQAQ-UHFFFAOYSA-N","Average Mass":167.12,"Monoisotopic Mass":167.02186}
{"CAS":"15372-37-9","Substance Name":"(+/-)-Methallenestrilphenol","IUPAC Name":"3-(6-Hydroxynaphthalen-2-yl)-2,2-dimethylpentanoic acid","Molecular Formula":"C17H20O3","SMILES":"CCC(C1=CC=C2C=C(O)C=CC2=C1)C(C)(C)C(O)=O","InChI":"InChI=1/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)","InChIKey":"OKLBSPJQRWHBMY-UHFFFAOYSA-N","Average Mass":272.344,"Monoisotopic Mass":272.14125}
{"CAS":"499-67-2","Substance Name":"Proxymetacaine","IUPAC Name":"2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate","Molecular Formula":"C16H26N2O3","SMILES":"CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC","InChI":"InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3","InChIKey":"KCLANYCVBBTKTO-UHFFFAOYSA-N","Average Mass":294.395,"Monoisotopic Mass":294.19434}
{"CAS":"7297-25-8","Substance Name":"Erythrityl tetranitrate","IUPAC Name":"(2R,3S)-Butane-1,2,3,4-tetrayl tetranitrate","Molecular Formula":"C4H6N4O12","SMILES":"[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O","InChI":"InChI=1/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+","InChIKey":"SNFOERUNNSHUGP-ZXZARUISNA-N","Average Mass":302.108,"Monoisotopic Mass":301.99822}
{"CAS":"74150-27-9","Substance Name":"Pimobendan","IUPAC Name":"6-[2-(4-Methoxyphenyl)-1H-benzimidazol-6-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one","Molecular Formula":"C19H18N4O2","SMILES":"COC1=CC=C(C=C1)C1=NC2=CC=C(C=C2N1)C1=NNC(=O)CC1C","InChI":"InChI=1/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)","InChIKey":"GLBJJMFZWDBELO-UHFFFAOYSA-N","Average Mass":334.379,"Monoisotopic Mass":334.14298}
{"CAS":"51022-73-2","Substance Name":"Zometapine","IUPAC Name":"4-(3-Chlorophenyl)-1,3-dimethyl-1,6,7,8-tetrahydropyrazolo[3,4-e][1,4]diazepine","Molecular Formula":"C14H15ClN4","SMILES":"CN1N=C(C)C2=C1NCCN=C2C1=CC(Cl)=CC=C1","InChI":"InChI=1S/C14H15ClN4/c1-9-12-13(10-4-3-5-11(15)8-10)16-6-7-17-14(12)19(2)18-9/h3-5,8,17H,6-7H2,1-2H3","InChIKey":"YCWROMXNZZIJDQ-UHFFFAOYSA-N","Average Mass":274.75,"Monoisotopic Mass":274.09852}
{"CAS":"7783-07-5","Substance Name":"Hydrogen selenide","Molecular Formula":"H2Se","SMILES":"[H][Se][H]","InChI":"InChI=1S/H2Se/h1H2","InChIKey":"SPVXKVOXSXTJOY-UHFFFAOYSA-N","Average Mass":80.987,"Monoisotopic Mass":81.93217}
{"CAS":"16852-37-2","Substance Name":"Neptunium fluoride (NpF3)","IUPAC Name":"Neptunium(3+) trifluoride","Molecular Formula":"F3Np","SMILES":"F[Np](F)F","InChI":"InChI=1S/3FH.Np/h3*1H;/q;;;+3/p-3","InChIKey":"ZIPHVMPWZODHKZ-UHFFFAOYSA-K","Average Mass":293.995,"Monoisotopic Mass":293.995}
{"CAS":"18928-00-2","Substance Name":"Rhodotorulic acid","IUPAC Name":"N,N'-{[(2S,5S)-3,6-Dioxopiperazine-2,5-diyl]di(propane-3,1-diyl)}bis(N-hydroxyacetamide)","Molecular Formula":"C14H24N4O6","SMILES":"CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O","InChI":"InChI=1S/C14H24N4O6/c1-9(19)17(23)7-3-5-11-13(21)16-12(14(22)15-11)6-4-8-18(24)10(2)20/h11-12,23-24H,3-8H2,1-2H3,(H,15,22)(H,16,21)/t11-,12-/m0/s1","InChIKey":"PUWVNTVQJFSBDH-RYUDHWBXSA-N","Average Mass":344.368,"Monoisotopic Mass":344.16958}
{"CAS":"492-62-6","Substance Name":"alpha-D-Glucopyranose","IUPAC Name":"alpha-D-Glucopyranose","Molecular Formula":"C6H12O6","SMILES":"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1","InChIKey":"WQZGKKKJIJFFOK-DVKNGEFBSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"7791-03-9","Substance Name":"Lithium perchlorate","IUPAC Name":"Lithium perchlorate","Molecular Formula":"ClLiO4","SMILES":"[Li+].[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/ClHO4.Li/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","InChIKey":"MHCFAGZWMAWTNR-UHFFFAOYSA-M","Average Mass":106.39,"Monoisotopic Mass":105.96452}
{"CAS":"319920-71-3","Substance Name":"6-Chloro-MDMA","Molecular Formula":"C11H14ClNO2","SMILES":"CNC(C)CC1=CC2=C(OCO2)C=C1Cl","InChI":"InChI=1/C11H14ClNO2/c1-7(13-2)3-8-4-10-11(5-9(8)12)15-6-14-10/h4-5,7,13H,3,6H2,1-2H3","InChIKey":"UUGIOXDVHPQROZ-UHFFFAOYNA-N","Average Mass":227.69,"Monoisotopic Mass":227.07131}
{"CAS":"3900-31-0","Substance Name":"Fludiazepam","IUPAC Name":"7-Chloro-5-(2-fluorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H12ClFN2O","SMILES":"CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F","InChI":"InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3","InChIKey":"ROYOYTLGDLIGBX-UHFFFAOYSA-N","Average Mass":302.73,"Monoisotopic Mass":302.06222}
{"CAS":"26717-47-5","Substance Name":"Clofibride","IUPAC Name":"4-(Dimethylamino)-4-oxobutyl 2-(4-chlorophenoxy)-2-methylpropanoate","Molecular Formula":"C16H22ClNO4","SMILES":"CN(C)C(=O)CCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3","InChIKey":"CXQGFLBVUNUQIA-UHFFFAOYSA-N","Average Mass":327.81,"Monoisotopic Mass":327.12374}
{"CAS":"14116-68-8","Substance Name":"Lacto-N-tetraose","IUPAC Name":"beta-D-Galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose","Molecular Formula":"C26H45NO21","SMILES":"CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1","InChIKey":"AXQLFFDZXPOFPO-FSGZUBPKSA-N","Average Mass":707.632,"Monoisotopic Mass":707.24841}
{"CAS":"99-49-0","Substance Name":"dl-Carvone","IUPAC Name":"2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one","Molecular Formula":"C10H14O","SMILES":"CC(=C)C1CC=C(C)C(=O)C1","InChI":"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3","InChIKey":"ULDHMXUKGWMISQ-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"84845-57-8","Substance Name":"Ritipenem","IUPAC Name":"(5R,6S)-3-[(Carbamoyloxy)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid","Molecular Formula":"C10H12N2O6S","SMILES":"[H][C@]12SC(COC(N)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O","InChI":"InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5+,8-/m1/s1","InChIKey":"IKQNRQOUOZJHTR-UWBRJAPDSA-N","Average Mass":288.27,"Monoisotopic Mass":288.04161}
{"CAS":"58-96-8","Substance Name":"Uridine","IUPAC Name":"Uridine","Molecular Formula":"C9H12N2O6","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","InChIKey":"DRTQHJPVMGBUCF-XVFCMESISA-N","Average Mass":244.203,"Monoisotopic Mass":244.06954}
{"CAS":"490-49-3","Substance Name":"(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-chromanediol","Molecular Formula":"C15H14O5","SMILES":"[H][C@@]1(OC2=C(C[C@@H]1O)C=CC(O)=C2)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1","InChIKey":"VFZYLYJWCROVLO-DZGCQCFKSA-N","Average Mass":274.272,"Monoisotopic Mass":274.08412}
{"CAS":"10139-18-1","Substance Name":"alpha-D-Glucose 1,6-bis(dihydrogen phosphate)","IUPAC Name":"1,6-Di-O-phosphono-alpha-D-glucopyranose","Molecular Formula":"C6H14O12P2","SMILES":"O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O","InChI":"InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1","InChIKey":"RWHOZGRAXYWRNX-VFUOTHLCSA-N","Average Mass":340.114,"Monoisotopic Mass":339.99605}
{"CAS":"253-52-1","Substance Name":"Phthalazine","IUPAC Name":"Phthalazine","Molecular Formula":"C8H6N2","SMILES":"C1=CC=C2C=NN=CC2=C1","InChI":"InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H","InChIKey":"LFSXCDWNBUNEEM-UHFFFAOYSA-N","Average Mass":130.15,"Monoisotopic Mass":130.0531}
{"CAS":"1829-00-1","Substance Name":"7-Benzothiazolesulfonic acid, 2,2'-(1-triazene-1,3-diyldi-4,1-phenylene)bis[6-methyl-, disodium salt","IUPAC Name":"Disodium 2,2'-[triaz-1-ene-1,3-diyldi(4,1-phenylene)]bis(6-methyl-1,3-benzothiazole-7-sulfonate)","Molecular Formula":"C28H19N5Na2O6S4","SMILES":"[Na+].[Na+].CC1=CC=C2N=C(SC2=C1S([O-])(=O)=O)C1=CC=C(NN=NC2=CC=C(C=C2)C2=NC3=CC=C(C)C(=C3S2)S([O-])(=O)=O)C=C1","InChI":"InChI=1S/C28H21N5O6S4.2Na/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39;;/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2","InChIKey":"CZIRZNRQHFVCDZ-UHFFFAOYSA-L","Average Mass":695.71,"Monoisotopic Mass":695.00136}
{"CAS":"111-19-3","Substance Name":"Decanedioyl dichloride","IUPAC Name":"Decanedioyl dichloride","Molecular Formula":"C10H16Cl2O2","SMILES":"ClC(=O)CCCCCCCCC(Cl)=O","InChI":"InChI=1S/C10H16Cl2O2/c11-9(13)7-5-3-1-2-4-6-8-10(12)14/h1-8H2","InChIKey":"WMPOZLHMGVKUEJ-UHFFFAOYSA-N","Average Mass":239.14,"Monoisotopic Mass":238.05274}
{"CAS":"10026-02-5","Substance Name":"Polonium tetrachloride","IUPAC Name":"Polonium(4+) tetrachloride","Molecular Formula":"Cl4Po","SMILES":"Cl[Po](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Po/h4*1H;/q;;;;+4/p-4","InChIKey":"ZEHJQFZMRFDWTH-UHFFFAOYSA-J","Average Mass":350.8,"Monoisotopic Mass":348.875}
{"CAS":"161870-33-3","Substance Name":"2,4,6-Tris(trinitromethyl)-1,3,5-triazine","Molecular Formula":"C6N12O18","SMILES":"[O-][N+](=O)C(C1=NC(=NC(=N1)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6N12O18/c19-10(20)4(11(21)22,12(23)24)1-7-2(5(13(25)26,14(27)28)15(29)30)9-3(8-1)6(16(31)32,17(33)34)18(35)36","InChIKey":"MTNISTQLDNOGTM-UHFFFAOYSA-N","Average Mass":528.132,"Monoisotopic Mass":527.94535}
{"CAS":"13074-06-1","Substance Name":"L-Fucitol","IUPAC Name":"1-Deoxy-D-galactitol","Molecular Formula":"C6H14O5","SMILES":"C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO","InChI":"InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1","InChIKey":"SKCKOFZKJLZSFA-KCDKBNATSA-N","Average Mass":166.173,"Monoisotopic Mass":166.08412}
{"CAS":"6245-75-6","Substance Name":".beta.-Alanine, N,N-bis(carboxymethyl)-","IUPAC Name":"N,N-Bis(carboxymethyl)-beta-alanine","Molecular Formula":"C7H11NO6","SMILES":"OC(=O)CCN(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)","InChIKey":"UWRBFYBQPCJRRL-UHFFFAOYSA-N","Average Mass":205.166,"Monoisotopic Mass":205.05864}
{"CAS":"13461-01-3","Substance Name":"Acepromethazine","IUPAC Name":"1-{10-[2-(Dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one","Molecular Formula":"C19H22N2OS","SMILES":"CC(CN1C2=CC=CC=C2SC2=CC=C(C=C12)C(C)=O)N(C)C","InChI":"InChI=1/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3","InChIKey":"XLOQNFNTQIRSOX-UHFFFAOYSA-N","Average Mass":326.46,"Monoisotopic Mass":326.14529}
{"CAS":"53772-83-1","Substance Name":"Zuclopenthixol","IUPAC Name":"2-{4-[(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethan-1-ol","Molecular Formula":"C22H25ClN2OS","SMILES":"OCCN1CCN(CC\\C=C2\\C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1","InChI":"InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-","InChIKey":"WFPIAZLQTJBIFN-DVZOWYKESA-N","Average Mass":400.97,"Monoisotopic Mass":400.13761}
{"CAS":"54739-18-3","Substance Name":"Fluvoxamine","IUPAC Name":"2-{[(E)-{5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethan-1-amine","Molecular Formula":"C15H21F3N2O2","SMILES":"COCCCC\\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+","InChIKey":"CJOFXWAVKWHTFT-XSFVSMFZSA-N","Average Mass":318.34,"Monoisotopic Mass":318.15551}
{"CAS":"298-57-7","Substance Name":"Cinnarizine","IUPAC Name":"1-(Diphenylmethyl)-4-(3-phenylprop-2-en-1-yl)piperazine","Molecular Formula":"C26H28N2","SMILES":"C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2","InChIKey":"DERZBLKQOCDDDZ-UHFFFAOYSA-N","Average Mass":368.524,"Monoisotopic Mass":368.22525}
{"CAS":"19309-14-9","Substance Name":"(E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one","Molecular Formula":"C16H14O4","SMILES":"COC1=C(C(=O)\\C=C\\C2=CC=CC=C2)C(O)=CC(O)=C1","InChI":"InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+","InChIKey":"NYSZJNUIVUBQMM-BQYQJAHWSA-N","Average Mass":270.284,"Monoisotopic Mass":270.08921}
{"CAS":"NOCAS_1045489","Substance Name":"Durantin A","Molecular Formula":"C22H20O9","SMILES":"COC1=C(O)C=CC(=C1)[C@H]1OC2=C(OC)C=C3C=CC(=O)OC3=C2O[C@@H]1COC(C)=O","InChI":"InChI=1S/C22H20O9/c1-11(23)28-10-17-19(12-4-6-14(24)15(8-12)26-2)31-21-16(27-3)9-13-5-7-18(25)30-20(13)22(21)29-17/h4-9,17,19,24H,10H2,1-3H3/t17-,19-/m1/s1","InChIKey":"ICLAWMWLMZMRGC-IEBWSBKVSA-N","Average Mass":428.393,"Monoisotopic Mass":428.11073}
{"CAS":"77481-92-6","Substance Name":"1-(3-Chlorophenyl)-N-methylpropan-2-amine","Molecular Formula":"C10H14ClN","SMILES":"CNC(C)CC1=CC(Cl)=CC=C1","InChI":"InChI=1/C10H14ClN/c1-8(12-2)6-9-4-3-5-10(11)7-9/h3-5,7-8,12H,6H2,1-2H3","InChIKey":"QLSSITLVZFHSJT-UHFFFAOYNA-N","Average Mass":183.68,"Monoisotopic Mass":183.08148}
{"CAS":"3600-86-0","Substance Name":"2,5-Dimethoxyphenethylamine","IUPAC Name":"2-(2,5-Dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C10H15NO2","SMILES":"COC1=CC=C(OC)C(CCN)=C1","InChI":"InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3","InChIKey":"WNCUVUUEJZEATP-UHFFFAOYSA-N","Average Mass":181.235,"Monoisotopic Mass":181.11028}
{"CAS":"72822-56-1","Substance Name":"Azaloxan","IUPAC Name":"1-(1-{2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]ethyl}piperidin-4-yl)imidazolidin-2-one","Molecular Formula":"C18H25N3O3","SMILES":"[H][C@]1(CCN2CCC(CC2)N2CCNC2=O)COC2=CC=CC=C2O1","InChI":"InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)/t15-/m0/s1","InChIKey":"CDFTVVPIMLXJRX-HNNXBMFYSA-N","Average Mass":331.416,"Monoisotopic Mass":331.18959}
{"CAS":"115-43-5","Substance Name":"Phenallymal","IUPAC Name":"5-Phenyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C13H12N2O3","SMILES":"C=CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)","InChIKey":"WOIGZSBYKGQJGL-UHFFFAOYSA-N","Average Mass":244.25,"Monoisotopic Mass":244.08479}
{"CAS":"38677-85-9","Substance Name":"Flunixin","IUPAC Name":"2-[2-Methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid","Molecular Formula":"C14H11F3N2O2","SMILES":"CC1=C(C=CC=C1NC1=NC=CC=C1C(O)=O)C(F)(F)F","InChI":"InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)","InChIKey":"NOOCSNJCXJYGPE-UHFFFAOYSA-N","Average Mass":296.249,"Monoisotopic Mass":296.07726}
{"CAS":"15585-70-3","Substance Name":"Bibenzonium Bromide","IUPAC Name":"2-(1,2-Diphenylethoxy)-N,N,N-trimethylethan-1-aminium bromide","Molecular Formula":"C19H26BrNO","SMILES":"[Br-].C[N+](C)(C)CCOC(CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H26NO.BrH/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1","InChIKey":"APVMLVNTOWQOHL-UHFFFAOYSA-M","Average Mass":364.327,"Monoisotopic Mass":363.11978}
{"CAS":"6569-51-3","Substance Name":"Borazine","IUPAC Name":"1,3,5,2,4,6-Triazatriborinane","Molecular Formula":"B3H6N3","SMILES":"[H]B1N([H])B([H])N([H])B([H])N1[H]","InChI":"InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H","InChIKey":"BGECDVWSWDRFSP-UHFFFAOYSA-N","Average Mass":80.5,"Monoisotopic Mass":81.08409}
{"CAS":"85181-40-4","Substance Name":"Tropanyl 3,5-dimethylbenzoate","IUPAC Name":"(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dimethylbenzoate","Molecular Formula":"C17H23NO2","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C1=CC(C)=CC(C)=C1","InChI":"InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16+","InChIKey":"HDDNYFLPWFSBLN-ZSHCYNCHSA-N","Average Mass":273.376,"Monoisotopic Mass":273.17288}
{"CAS":"39341-78-1","Substance Name":"2-N-hexyl-5-n-propylresorcinol","IUPAC Name":"2-Hexyl-5-propylbenzene-1,3-diol","Molecular Formula":"C15H24O2","SMILES":"CCCCCCC1=C(O)C=C(CCC)C=C1O","InChI":"InChI=1S/C15H24O2/c1-3-5-6-7-9-13-14(16)10-12(8-4-2)11-15(13)17/h10-11,16-17H,3-9H2,1-2H3","InChIKey":"VERGPVBZPMTZDY-UHFFFAOYSA-N","Average Mass":236.355,"Monoisotopic Mass":236.17763}
{"CAS":"135459-90-4","Substance Name":"Ranelic acid","IUPAC Name":"5-[Bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid","Molecular Formula":"C12H10N2O8S","SMILES":"OC(=O)CN(CC(O)=O)C1=C(C#N)C(CC(O)=O)=C(S1)C(O)=O","InChI":"InChI=1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","InChIKey":"DJSXNILVACEBLP-UHFFFAOYSA-N","Average Mass":342.28,"Monoisotopic Mass":342.01579}
{"CAS":"90-39-1","Substance Name":"Sparteine","IUPAC Name":"Sparteine","Molecular Formula":"C15H26N2","SMILES":"[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2","InChI":"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1","InChIKey":"SLRCCWJSBJZJBV-ZQDZILKHSA-N","Average Mass":234.387,"Monoisotopic Mass":234.2096}
{"CAS":"43121-43-3","Substance Name":"Triadimefon","IUPAC Name":"1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one","Molecular Formula":"C14H16ClN3O2","SMILES":"CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1","InChI":"InChI=1/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3","InChIKey":"WURBVZBTWMNKQT-UHFFFAOYSA-N","Average Mass":293.75,"Monoisotopic Mass":293.0931}
{"CAS":"500-78-7","Substance Name":"Thyronamine","IUPAC Name":"4-[4-(2-Aminoethyl)phenoxy]phenol","Molecular Formula":"C14H15NO2","SMILES":"NCCC1=CC=C(OC2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C14H15NO2/c15-10-9-11-1-5-13(6-2-11)17-14-7-3-12(16)4-8-14/h1-8,16H,9-10,15H2","InChIKey":"OVUVNKDANCKDCK-UHFFFAOYSA-N","Average Mass":229.279,"Monoisotopic Mass":229.11028}
{"CAS":"390-28-3","Substance Name":"Methoxamine","IUPAC Name":"2-Amino-1-(2,5-dimethoxyphenyl)propan-1-ol","Molecular Formula":"C11H17NO3","SMILES":"COC1=CC=C(OC)C(=C1)C(O)C(C)N","InChI":"InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3","InChIKey":"WJAJPNHVVFWKKL-UHFFFAOYSA-N","Average Mass":211.261,"Monoisotopic Mass":211.12084}
{"CAS":"7783-54-2","Substance Name":"Nitrogen trifluoride","IUPAC Name":"N,N-Difluorohypofluorous amide","Molecular Formula":"F3N","SMILES":"FN(F)F","InChI":"InChI=1S/F3N/c1-4(2)3","InChIKey":"GVGCUCJTUSOZKP-UHFFFAOYSA-N","Average Mass":71.002,"Monoisotopic Mass":70.99828}
{"CAS":"116057-75-1","Substance Name":"Idoxifene","IUPAC Name":"1-(2-{4-[(1E)-1-(4-Iodophenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)pyrrolidine","Molecular Formula":"C28H30INO","SMILES":"CC\\C(=C(/C1=CC=C(I)C=C1)C1=CC=C(OCCN2CCCC2)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-","InChIKey":"JJKOTMDDZAJTGQ-DQSJHHFOSA-N","Average Mass":523.458,"Monoisotopic Mass":523.13721}
{"CAS":"125263-70-9","Substance Name":"Allixin","IUPAC Name":"3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one","Molecular Formula":"C12H18O4","SMILES":"CCCCCC1=C(O)C(=O)C(OC)=C(C)O1","InChI":"InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3","InChIKey":"OHRPDNHRQKOLGN-UHFFFAOYSA-N","Average Mass":226.272,"Monoisotopic Mass":226.12051}
{"CAS":"1526-83-6","Substance Name":"Perathiepin","IUPAC Name":"1-(10,11-Dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine","Molecular Formula":"C19H22N2S","SMILES":"CN1CCN(CC1)C1CC2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1/C19H22N2S/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3","InChIKey":"MYFNXITXHNLSJY-UHFFFAOYSA-N","Average Mass":310.46,"Monoisotopic Mass":310.15037}
{"CAS":"15189-51-2","Substance Name":"Sodium tetrachloroaurate","IUPAC Name":"Sodium tetrachloridoaurate(1-)","Molecular Formula":"AuCl4Na","SMILES":"[Na+].[Cl-].[Cl-].[Cl-].[Cl-].[Au+3]","InChI":"InChI=1S/Au.4ClH.Na/h;4*1H;/q+3;;;;;+1/p-4","InChIKey":"IXPWAPCEBHEFOV-UHFFFAOYSA-J","Average Mass":361.76,"Monoisotopic Mass":359.83175}
{"CAS":"201341-05-1","Substance Name":"Tenofovir disoproxil","IUPAC Name":"Bis[({[(propan-2-yl)oxy]carbonyl}oxy)methyl] ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate","Molecular Formula":"C19H30N5O10P","SMILES":"CC(C)OC(=O)OCOP(=O)(CO[C@H](C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C","InChI":"InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1","InChIKey":"JFVZFKDSXNQEJW-CQSZACIVSA-N","Average Mass":519.448,"Monoisotopic Mass":519.17303}
{"CAS":"952016-51-2","Substance Name":"1-(5-Methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-yl)-2-propanamine","IUPAC Name":"1-(5-Methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-yl)propan-2-amine","Molecular Formula":"C14H21NO2","SMILES":"COC1=C(CC(C)N)C=C2OC(C)(C)CC2=C1","InChI":"InChI=1/C14H21NO2/c1-9(15)5-10-6-13-11(7-12(10)16-4)8-14(2,3)17-13/h6-7,9H,5,8,15H2,1-4H3","InChIKey":"ZUGGTXPIKSRFHP-UHFFFAOYSA-N","Average Mass":235.327,"Monoisotopic Mass":235.15723}
{"CAS":"59729-31-6","Substance Name":"Lorcainide","IUPAC Name":"N-(4-Chlorophenyl)-2-phenyl-N-[1-(propan-2-yl)piperidin-4-yl]acetamide","Molecular Formula":"C22H27ClN2O","SMILES":"CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3","InChIKey":"XHOJAWVAWFHGHL-UHFFFAOYSA-N","Average Mass":370.92,"Monoisotopic Mass":370.18119}
{"CAS":"150-97-0","Substance Name":"DL-Mevalonic acid","IUPAC Name":"3,5-Dihydroxy-3-methylpentanoic acid","Molecular Formula":"C6H12O4","SMILES":"CC(O)(CCO)CC(O)=O","InChI":"InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)","InChIKey":"KJTLQQUUPVSXIM-UHFFFAOYSA-N","Average Mass":148.158,"Monoisotopic Mass":148.07356}
{"CAS":"21645-51-2","Substance Name":"Aluminum hydroxide","IUPAC Name":"Aluminium trihydroxide","Molecular Formula":"AlH3O3","SMILES":"[OH-].[OH-].[OH-].[Al+3]","InChI":"InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"WNROFYMDJYEPJX-UHFFFAOYSA-K","Average Mass":78.003,"Monoisotopic Mass":77.98976}
{"CAS":"111136-25-5","Substance Name":"Valienol","IUPAC Name":"(1S,2S,3S,4R)-5-(Hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol","Molecular Formula":"C7H12O5","SMILES":"OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1","InChIKey":"PJPGMULJEYSZBS-VZFHVOOUSA-N","Average Mass":176.168,"Monoisotopic Mass":176.06847}
{"CAS":"7758-01-2","Substance Name":"Potassium bromate","IUPAC Name":"Potassium bromate","Molecular Formula":"BrKO3","SMILES":"[K+].[O-][Br](=O)=O","InChI":"InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1","InChIKey":"OCATYIAKPYKMPG-UHFFFAOYSA-M","Average Mass":166.999,"Monoisotopic Mass":165.86679}
{"CAS":"415713-60-9","Substance Name":"RI-1","IUPAC Name":"3-Chloro-1-(3,4-dichlorophenyl)-4-(morpholin-4-yl)-1H-pyrrole-2,5-dione","Molecular Formula":"C14H11Cl3N2O3","SMILES":"ClC1=C(N2CCOCC2)C(=O)N(C1=O)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C14H11Cl3N2O3/c15-9-2-1-8(7-10(9)16)19-13(20)11(17)12(14(19)21)18-3-5-22-6-4-18/h1-2,7H,3-6H2","InChIKey":"MWSUIZKGNWELRF-UHFFFAOYSA-N","Average Mass":361.6,"Monoisotopic Mass":359.98352}
{"CAS":"536-25-4","Substance Name":"Benzoic acid, 3-amino-4-hydroxy-, methyl ester","IUPAC Name":"Methyl 3-amino-4-hydroxybenzoate","Molecular Formula":"C8H9NO3","SMILES":"COC(=O)C1=CC(N)=C(O)C=C1","InChI":"InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3","InChIKey":"VNQABZCSYCTZMS-UHFFFAOYSA-N","Average Mass":167.164,"Monoisotopic Mass":167.05824}
{"CAS":"112-40-3","Substance Name":"Dodecane","IUPAC Name":"Dodecane","Molecular Formula":"C12H26","SMILES":"CCCCCCCCCCCC","InChI":"InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChIKey":"SNRUBQQJIBEYMU-UHFFFAOYSA-N","Average Mass":170.34,"Monoisotopic Mass":170.20345}
{"CAS":"90-30-2","Substance Name":"N-Phenyl-1-naphthylamine","IUPAC Name":"N-Phenylnaphthalen-1-amine","Molecular Formula":"C16H13N","SMILES":"N(C1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H","InChIKey":"XQVWYOYUZDUNRW-UHFFFAOYSA-N","Average Mass":219.287,"Monoisotopic Mass":219.1048}
{"CAS":"555-44-2","Substance Name":"Tripalmitin","IUPAC Name":"Propane-1,2,3-triyl trihexadecanoate","Molecular Formula":"C51H98O6","SMILES":"CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC","InChI":"InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3","InChIKey":"PVNIQBQSYATKKL-UHFFFAOYSA-N","Average Mass":807.339,"Monoisotopic Mass":806.73634}
{"CAS":"11140-68-4","Substance Name":"Titanium(4+) tetrahydride","IUPAC Name":"Titanium(4+) tetrahydride","Molecular Formula":"H4Ti","SMILES":"[H][Ti]([H])([H])[H]","InChI":"InChI=1S/Ti.4H","InChIKey":"XOOJFLWSRHQYJN-UHFFFAOYSA-N","Average Mass":51.899,"Monoisotopic Mass":51.97924}
{"CAS":"64-11-9","Substance Name":"4-Methylamphetamine","IUPAC Name":"1-(4-Methylphenyl)propan-2-amine","Molecular Formula":"C10H15N","SMILES":"CC(N)CC1=CC=C(C)C=C1","InChI":"InChI=1/C10H15N/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3","InChIKey":"ZDHZDWSHLNBTEB-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"92623-83-1","Substance Name":"Pravadoline","IUPAC Name":"(4-Methoxyphenyl){2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}methanone","Molecular Formula":"C23H26N2O3","SMILES":"COC1=CC=C(C=C1)C(=O)C1=C(C)N(CCN2CCOCC2)C2=C1C=CC=C2","InChI":"InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3","InChIKey":"MEUQWHZOUDZXHH-UHFFFAOYSA-N","Average Mass":378.472,"Monoisotopic Mass":378.19434}
{"CAS":"7787-70-4","Substance Name":"Copper(1+) bromide","IUPAC Name":"Copper(1+) bromide","Molecular Formula":"BrCu","SMILES":"[Cu]Br","InChI":"InChI=1S/BrH.Cu/h1H;/q;+1/p-1","InChIKey":"NKNDPYCGAZPOFS-UHFFFAOYSA-M","Average Mass":143.45,"Monoisotopic Mass":141.84794}
{"CAS":"10417-94-4","Substance Name":"Timnodonic acid","IUPAC Name":"(5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoic acid","Molecular Formula":"C20H30O2","SMILES":"CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-","InChIKey":"JAZBEHYOTPTENJ-JLNKQSITSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"NOCAS_1336316","Substance Name":"Benzyl N-[(2S)-3-{[2-(acetylsulfanyl)ethoxy][(R)-amino(phenyl)methyl]phosphoryl}-2-(4-biphenylylmethyl)propanoyl]-L-alaninate","Molecular Formula":"C37H41N2O6PS","SMILES":"C[C@H](NC(=O)[C@H](CC1=CC=C(C=C1)C1=CC=CC=C1)CP(=O)(OCCSC(C)=O)[C@@H](N)C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1","InChI":"InChI=1S/C37H41N2O6PS/c1-27(37(42)44-25-30-12-6-3-7-13-30)39-36(41)34(24-29-18-20-32(21-19-29)31-14-8-4-9-15-31)26-46(43,45-22-23-47-28(2)40)35(38)33-16-10-5-11-17-33/h3-21,27,34-35H,22-26,38H2,1-2H3,(H,39,41)/t27-,34+,35+,46?/m0/s1","InChIKey":"PYJMLILRVYLUHW-UNCDKACKSA-N","Average Mass":672.78,"Monoisotopic Mass":672.2423}
{"CAS":"1322001-35-3","Substance Name":"PF-4455242","IUPAC Name":"2-Methyl-N-{[2'-(pyrrolidine-1-sulfonyl)[1,1'-biphenyl]-4-yl]methyl}propan-1-amine--hydrogen chloride (1/1)","Molecular Formula":"C21H29ClN2O2S","SMILES":"Cl.CC(C)CNCC1=CC=C(C=C1)C1=CC=CC=C1S(=O)(=O)N1CCCC1","InChI":"InChI=1S/C21H28N2O2S.ClH/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23;/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3;1H","InChIKey":"WRNZYMZEVIVCFL-UHFFFAOYSA-N","Average Mass":408.99,"Monoisotopic Mass":408.16383}
{"CAS":"67777-61-1","Substance Name":"5H-Furo[3,2-g][1]benzopyran-5-one","IUPAC Name":"5H-Furo[3,2-g][1]benzopyran-5-one","Molecular Formula":"C11H6O3","SMILES":"O=C1C=COC2=C1C=C1C=COC1=C2","InChI":"InChI=1S/C11H6O3/c12-9-2-4-14-11-6-10-7(1-3-13-10)5-8(9)11/h1-6H","InChIKey":"QBCCGEPNFFWJOU-UHFFFAOYSA-N","Average Mass":186.166,"Monoisotopic Mass":186.03169}
{"CAS":"613-67-2","Substance Name":"WB 4101","IUPAC Name":"N-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]-2-(2,6-dimethoxyphenoxy)ethan-1-amine","Molecular Formula":"C19H23NO5","SMILES":"COC1=CC=CC(OC)=C1OCCNCC1COC2=CC=CC=C2O1","InChI":"InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3","InChIKey":"GYSZUJHYXCZAKI-UHFFFAOYSA-N","Average Mass":345.395,"Monoisotopic Mass":345.15762}
{"CAS":"9002-61-3","Substance Name":"Human chorionic gonadotropin"}
{"CAS":"61-56-3","Substance Name":"Sulthiame","IUPAC Name":"4-(1,1-Dioxo-1lambda~6~,2-thiazinan-2-yl)benzene-1-sulfonamide","Molecular Formula":"C10H14N2O4S2","SMILES":"NS(=O)(=O)C1=CC=C(C=C1)N1CCCCS1(=O)=O","InChI":"InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)","InChIKey":"HMHVCUVYZFYAJI-UHFFFAOYSA-N","Average Mass":290.35,"Monoisotopic Mass":290.0395}
{"CAS":"72509-76-3","Substance Name":"Felodipine","IUPAC Name":"Ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C18H19Cl2NO4","SMILES":"CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC","InChI":"InChI=1/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3","InChIKey":"RZTAMFZIAATZDJ-UHFFFAOYSA-N","Average Mass":384.25,"Monoisotopic Mass":383.06911}
{"CAS":"119386-96-8","Substance Name":"Mofegiline","IUPAC Name":"(2E)-2-(Fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine","Molecular Formula":"C11H13F2N","SMILES":"NC\\C(CCC1=CC=C(F)C=C1)=C\\F","InChI":"InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+","InChIKey":"VXLBSYHAEKDUSU-JXMROGBWSA-N","Average Mass":197.229,"Monoisotopic Mass":197.10161}
{"CAS":"691-37-2","Substance Name":"4-Methyl-1-pentene","IUPAC Name":"4-Methylpent-1-ene","Molecular Formula":"C6H12","SMILES":"CC(C)CC=C","InChI":"InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3","InChIKey":"WSSSPWUEQFSQQG-UHFFFAOYSA-N","Average Mass":84.162,"Monoisotopic Mass":84.0939}
{"CAS":"25287-60-9","Substance Name":"Etofamide","IUPAC Name":"2,2-Dichloro-N-(2-ethoxyethyl)-N-{[4-(4-nitrophenoxy)phenyl]methyl}acetamide","Molecular Formula":"C19H20Cl2N2O5","SMILES":"CCOCCN(CC1=CC=C(OC2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)C(Cl)Cl","InChI":"InChI=1S/C19H20Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3","InChIKey":"QTRALMGDQMIVFF-UHFFFAOYSA-N","Average Mass":427.28,"Monoisotopic Mass":426.07493}
{"CAS":"98319-26-7","Substance Name":"Finasteride","IUPAC Name":"(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-Butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide","Molecular Formula":"C23H36N2O2","SMILES":"CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1","InChIKey":"DBEPLOCGEIEOCV-WSBQPABSSA-N","Average Mass":372.553,"Monoisotopic Mass":372.27768}
{"CAS":"131-53-3","Substance Name":"2,2'-Dihydroxy-4-methoxybenzophenone","IUPAC Name":"(2-Hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)methanone","Molecular Formula":"C14H12O4","SMILES":"COC1=CC=C(C(=O)C2=C(O)C=CC=C2)C(O)=C1","InChI":"InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3","InChIKey":"MEZZCSHVIGVWFI-UHFFFAOYSA-N","Average Mass":244.246,"Monoisotopic Mass":244.07356}
{"CAS":"92-13-7","Substance Name":"Pilocarpine","IUPAC Name":"(3S,4R)-3-Ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one","Molecular Formula":"C11H16N2O2","SMILES":"CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O","InChI":"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1","InChIKey":"QCHFTSOMWOSFHM-WPRPVWTQSA-N","Average Mass":208.261,"Monoisotopic Mass":208.12118}
{"CAS":"756-13-8","Substance Name":"Perfluoro-2-methyl-3-pentanone","IUPAC Name":"1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pentan-3-one","Molecular Formula":"C6F12O","SMILES":"FC(F)(F)C(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18","InChIKey":"RMLFHPWPTXWZNJ-UHFFFAOYSA-N","Average Mass":316.046,"Monoisotopic Mass":315.97575}
{"CAS":"1420-36-6","Substance Name":"S-Acetoacetylcoenzyme A","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} 3-oxobutanethioate (non-preferred name)","Molecular Formula":"C25H40N7O18P3S","SMILES":"CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N","InChI":"InChI=1/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/s2","InChIKey":"OJFDKHTZOUZBOS-PHEGMFKUNA-N","Average Mass":851.61,"Monoisotopic Mass":851.13634}
{"CAS":"38304-91-5","Substance Name":"Minoxidil","IUPAC Name":"3-Oxo-6-(piperidin-1-yl)-3lambda~5~-pyrimidine-2,4-diamine","Molecular Formula":"C9H15N5O","SMILES":"NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1","InChI":"InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)","InChIKey":"ZFMITUMMTDLWHR-UHFFFAOYSA-N","Average Mass":209.253,"Monoisotopic Mass":209.12766}
{"CAS":"50-55-5","Substance Name":"Reserpine","IUPAC Name":"Methyl 11,17alpha-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate","Molecular Formula":"C33H40N2O9","SMILES":"[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2","InChI":"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1","InChIKey":"QEVHRUUCFGRFIF-MDEJGZGSSA-N","Average Mass":608.688,"Monoisotopic Mass":608.27338}
{"CAS":"619294-47-2","Substance Name":"JWH-122","IUPAC Name":"(4-Methylnaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C25H25NO","SMILES":"CCCCCN1C=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3","InChIKey":"HUKJQMKQFWYIHS-UHFFFAOYSA-N","Average Mass":355.481,"Monoisotopic Mass":355.19361}
{"CAS":"537-09-7","Substance Name":"Evernic acid","IUPAC Name":"2-Hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-6-methylbenzoic acid","Molecular Formula":"C17H16O7","SMILES":"COC1=CC(O)=C(C(=O)OC2=CC(O)=C(C(O)=O)C(C)=C2)C(C)=C1","InChI":"InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)","InChIKey":"GODLCSLPZIBRMG-UHFFFAOYSA-N","Average Mass":332.308,"Monoisotopic Mass":332.0896}
{"CAS":"6923-52-0","Substance Name":"Antimony triacetate","IUPAC Name":"Antimony(3+) triacetate","Molecular Formula":"C6H9O6Sb","SMILES":"[Sb+3].CC([O-])=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/3C2H4O2.Sb/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3","InChIKey":"JVLRYPRBKSMEBF-UHFFFAOYSA-K","Average Mass":298.892,"Monoisotopic Mass":297.94372}
{"CAS":"64603-90-3","Substance Name":"Isoguvacine","IUPAC Name":"1,2,3,6-Tetrahydropyridine-4-carboxylic acid","Molecular Formula":"C6H9NO2","SMILES":"OC(=O)C1=CCNCC1","InChI":"InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)","InChIKey":"KRVDMABBKYMBHG-UHFFFAOYSA-N","Average Mass":127.143,"Monoisotopic Mass":127.06333}
{"CAS":"107-11-9","Substance Name":"Allylamine","IUPAC Name":"Prop-2-en-1-amine","Molecular Formula":"C3H7N","SMILES":"NCC=C","InChI":"InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2","InChIKey":"VVJKKWFAADXIJK-UHFFFAOYSA-N","Average Mass":57.096,"Monoisotopic Mass":57.05785}
{"CAS":"75164-74-8","Substance Name":"3-Fumarylpyruvic acid","Molecular Formula":"C7H6O6","SMILES":"OC(=O)\\C=C\\C(=O)CC(=O)C(O)=O","InChI":"InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+","InChIKey":"AZCFLHZUFANAOR-OWOJBTEDSA-N","Average Mass":186.119,"Monoisotopic Mass":186.01644}
{"CAS":"987-24-6","Substance Name":"Betamethasone acetate","IUPAC Name":"9-Fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate","Molecular Formula":"C24H31FO6","SMILES":"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O","InChI":"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1","InChIKey":"AKUJBENLRBOFTD-QZIXMDIESA-N","Average Mass":434.504,"Monoisotopic Mass":434.21047}
{"CAS":"15283-51-9","Substance Name":"Iron(II) tetrafluoroborate","IUPAC Name":"Iron(2+) bis[tetrafluoridoborate(1-)]","Molecular Formula":"B2F8Fe","SMILES":"[Fe++].F[B-](F)(F)F.F[B-](F)(F)F","InChI":"InChI=1S/2BF4.Fe/c2*2-1(3,4)5;/q2*-1;+2","InChIKey":"GXZXLFFLHJJJLX-UHFFFAOYSA-N","Average Mass":229.45,"Monoisotopic Mass":229.94077}
{"CAS":"488-86-8","Substance Name":"Croconic acid","IUPAC Name":"4,5-Dihydroxycyclopent-4-ene-1,2,3-trione","Molecular Formula":"C5H2O5","SMILES":"OC1=C(O)C(=O)C(=O)C1=O","InChI":"InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H","InChIKey":"RBSLJAJQOVYTRQ-UHFFFAOYSA-N","Average Mass":142.066,"Monoisotopic Mass":141.99022}
{"CAS":"100-64-1","Substance Name":"Cyclohexanone oxime","IUPAC Name":"N-Cyclohexylidenehydroxylamine","Molecular Formula":"C6H11NO","SMILES":"ON=C1CCCCC1","InChI":"InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2","InChIKey":"VEZUQRBDRNJBJY-UHFFFAOYSA-N","Average Mass":113.16,"Monoisotopic Mass":113.08406}
{"CAS":"110-91-8","Substance Name":"Morpholine","IUPAC Name":"Morpholine","Molecular Formula":"C4H9NO","SMILES":"C1COCCN1","InChI":"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","InChIKey":"YNAVUWVOSKDBBP-UHFFFAOYSA-N","Average Mass":87.122,"Monoisotopic Mass":87.06841}
{"CAS":"34281-92-0","Substance Name":"(1S,2R)-2-Phenylcyclohexanol","IUPAC Name":"(1S,2R)-2-Phenylcyclohexan-1-ol","Molecular Formula":"C12H16O","SMILES":"O[C@H]1CCCC[C@@H]1C1=CC=CC=C1","InChI":"InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+/m1/s1","InChIKey":"AAIBYZBZXNWTPP-NEPJUHHUSA-N","Average Mass":176.259,"Monoisotopic Mass":176.12011}
{"CAS":"1345-05-7","Substance Name":"Lithopone"}
{"CAS":"7775-27-1","Substance Name":"Sodium persulfate","IUPAC Name":"Disodium [(sulfonatoperoxy)sulfonyl]oxidanide","Molecular Formula":"Na2O8S2","SMILES":"[Na+].[Na+].[O-]S(=O)(=O)OOS([O-])(=O)=O","InChI":"InChI=1S/2Na.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2","InChIKey":"CHQMHPLRPQMAMX-UHFFFAOYSA-L","Average Mass":238.09,"Monoisotopic Mass":237.883}
{"CAS":"172732-68-2","Substance Name":"Varespladib","IUPAC Name":"({3-[Amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid","Molecular Formula":"C21H20N2O5","SMILES":"CCC1=C(C(=O)C(N)=O)C2=C(C=CC=C2OCC(O)=O)N1CC1=CC=CC=C1","InChI":"InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)","InChIKey":"BHLXTPHDSZUFHR-UHFFFAOYSA-N","Average Mass":380.4,"Monoisotopic Mass":380.13722}
{"CAS":"489-98-5","Substance Name":"2,4,6-Trinitroaniline","IUPAC Name":"2,4,6-Trinitroaniline","Molecular Formula":"C6H4N4O6","SMILES":"NC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","InChIKey":"IAHOUQOWMXVMEH-UHFFFAOYSA-N","Average Mass":228.12,"Monoisotopic Mass":228.01308}
{"CAS":"27286-59-5","Substance Name":"Variegatorubin","Molecular Formula":"C18H10O9","SMILES":"OC1=C(C(=O)O\\C1=C1\\C(=O)OC2=CC(O)=C(O)C=C12)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C18H10O9/c19-8-2-1-6(3-9(8)20)13-15(23)16(27-17(13)24)14-7-4-10(21)11(22)5-12(7)26-18(14)25/h1-5,19-23H/b16-14+","InChIKey":"UMIYSJROYJXHSW-JQIJEIRASA-N","Average Mass":370.269,"Monoisotopic Mass":370.03248}
{"CAS":"115-28-6","Substance Name":"Chlorendic acid","IUPAC Name":"1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","Molecular Formula":"C9H4Cl6O4","SMILES":"OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl","InChI":"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)","InChIKey":"DJKGDNKYTKCJKD-UHFFFAOYSA-N","Average Mass":388.83,"Monoisotopic Mass":385.82407}
{"CAS":"49847-97-4","Substance Name":"Prorenoate potassium","IUPAC Name":"Potassiumato 3-[(1aR,5aR,5bS,7aS,8R,10aS,10bR,10cR)-8-hydroxy-5a,7a-dimethyl-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadecahydrocyclopenta[a]cyclopropa[l]phenanthren-8-yl]propanoatato","Molecular Formula":"C23H31KO4","SMILES":"[K+].[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])CC[C@@](O)(CCC([O-])=O)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21","InChI":"InChI=1S/C23H32O4.K/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26;/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26);/q;+1/p-1/t14-,15+,16+,17+,20-,21-,22+,23-;/m1./s1","InChIKey":"NLSAMWIBIQWHTK-CZKUEYQYSA-M","Average Mass":410.595,"Monoisotopic Mass":410.18594}
{"CAS":"15366-29-7","Substance Name":"Creatine ethyl ester","IUPAC Name":"Ethyl N-carbamimidoyl-N-methylglycinate","Molecular Formula":"C6H13N3O2","SMILES":"CCOC(=O)CN(C)C(N)=N","InChI":"InChI=1S/C6H13N3O2/c1-3-11-5(10)4-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8)","InChIKey":"UFUWQSYRGLMLKP-UHFFFAOYSA-N","Average Mass":159.189,"Monoisotopic Mass":159.10078}
{"CAS":"1083-30-3","Substance Name":"1-Propanone, 1,3-diphenyl-","IUPAC Name":"1,3-Diphenylpropan-1-one","Molecular Formula":"C15H14O","SMILES":"O=C(CCC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2","InChIKey":"QGGZBXOADPVUPN-UHFFFAOYSA-N","Average Mass":210.276,"Monoisotopic Mass":210.10447}
{"CAS":"68349-51-9","Substance Name":"Capnellene","Molecular Formula":"C15H24","SMILES":"[H][C@@]12CCC(=C)[C@]1([H])[C@@]1([H])C(C)(C)CC[C@@]1(C)C2","InChI":"InChI=1S/C15H24/c1-10-5-6-11-9-15(4)8-7-14(2,3)13(15)12(10)11/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m0/s1","InChIKey":"YZTNUNFLAAHBMK-ABHRYQDASA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"NOCAS_1046326","Substance Name":"Rugulovasine"}
{"CAS":"541502-14-1","Substance Name":"Siltuximab"}
{"CAS":"557795-19-4","Substance Name":"Sunitinib","IUPAC Name":"N-[2-(Diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide","Molecular Formula":"C22H27FN4O2","SMILES":"CCN(CC)CCNC(=O)C1C(C)=NC(\\C=C2/C(=O)NC3=CC=C(F)C=C23)=C1C","InChI":"InChI=1/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,20H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-","InChIKey":"WZIXOZNAMZUGQS-ATVHPVEESA-N","Average Mass":398.482,"Monoisotopic Mass":398.2118}
{"CAS":"7440-17-7","Substance Name":"Rubidium","IUPAC Name":"Rubidium","Molecular Formula":"Rb","SMILES":"[RbH]","InChI":"InChI=1S/Rb","InChIKey":"IGLNJRXAVVLDKE-UHFFFAOYSA-N","Average Mass":85.4678,"Monoisotopic Mass":84.91179}
{"CAS":"3540-95-2","Substance Name":"Fenpiprane","IUPAC Name":"1-(3,3-Diphenylpropyl)piperidine","Molecular Formula":"C20H25N","SMILES":"C(CN1CCCCC1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2","InChIKey":"JXJPYHDHJZJWRI-UHFFFAOYSA-N","Average Mass":279.427,"Monoisotopic Mass":279.1987}
{"CAS":"34368-04-2","Substance Name":"DL-Dobutamine","IUPAC Name":"4-(2-{[4-(4-Hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol","Molecular Formula":"C18H23NO3","SMILES":"CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1","InChI":"InChI=1/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3","InChIKey":"JRWZLRBJNMZMFE-UHFFFAOYSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"59-58-5","Substance Name":"Prosultiamine","IUPAC Name":"N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]formamide","Molecular Formula":"C15H24N4O2S2","SMILES":"CCCSSC(CCO)=C(C)N(CC1=C(N)N=C(C)N=C1)C=O","InChI":"InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)","InChIKey":"UDCIYVVYDCXLSX-UHFFFAOYSA-N","Average Mass":356.5,"Monoisotopic Mass":356.13407}
{"CAS":"128270-60-0","Substance Name":"Bivalirudin","IUPAC Name":"D-Phenylalanyl-L-prolyl-L-arginyl-L-prolylglycylglycylglycylglycyl-L-asparaginylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-g\nlutamyl-L-tyrosyl-L-leucine","Molecular Formula":"C98H138N24O33","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O","InChI":"InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1","InChIKey":"OIRCOABEOLEUMC-GEJPAHFPSA-N","Average Mass":2180.317,"Monoisotopic Mass":2178.98581}
{"CAS":"637-07-0","Substance Name":"Clofibrate","IUPAC Name":"Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate","Molecular Formula":"C12H15ClO3","SMILES":"CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3","InChIKey":"KNHUKKLJHYUCFP-UHFFFAOYSA-N","Average Mass":242.7,"Monoisotopic Mass":242.07097}
{"CAS":"4702-38-9","Substance Name":"Isocyanamide","IUPAC Name":"(Hydrazin-1-ium-1-ylidyne)methanide","Molecular Formula":"CH2N2","SMILES":"N[N+]#[C-]","InChI":"InChI=1S/CH2N2/c1-3-2/h2H2","InChIKey":"DOIJUTUOUQGQPQ-UHFFFAOYSA-N","Average Mass":42.041,"Monoisotopic Mass":42.0218}
{"CAS":"29745-04-8","Substance Name":"(3aR,4S,7R,7aS)-hexahydro-4,7-epoxy-2-benzofuran-1,3-dione","IUPAC Name":"(3aR,4S,7R,7aS)-Hexahydro-4,7-epoxy-2-benzofuran-1,3-dione","Molecular Formula":"C8H8O4","SMILES":"[H][C@@]12[C@H]3CC[C@H](O3)[C@]1([H])C(=O)OC2=O","InChI":"InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5-,6+","InChIKey":"JAABVEXCGCXWRR-FBXFSONDSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"373-49-9","Substance Name":"(Z)-Hexadec-9-enoic acid","IUPAC Name":"(9Z)-Hexadec-9-enoic acid","Molecular Formula":"C16H30O2","SMILES":"CCCCCC\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-","InChIKey":"SECPZKHBENQXJG-FPLPWBNLSA-N","Average Mass":254.414,"Monoisotopic Mass":254.22458}
{"CAS":"23092-17-3","Substance Name":"Halazepam","IUPAC Name":"7-Chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C17H12ClF3N2O","SMILES":"FC(F)(F)CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2","InChIKey":"WYCLKVQLVUQKNZ-UHFFFAOYSA-N","Average Mass":352.74,"Monoisotopic Mass":352.05903}
{"CAS":"330459-31-9","Substance Name":"3-Phenyl-5-(2-thienyl)-1,2,4-oxadiazole","IUPAC Name":"3-Phenyl-5-(thiophen-2-yl)-1,2,4-oxadiazole","Molecular Formula":"C12H8N2OS","SMILES":"O1N=C(N=C1C1=CC=CS1)C1=CC=CC=C1","InChI":"InChI=1S/C12H8N2OS/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h1-8H","InChIKey":"IHNSIFFSNUQGQN-UHFFFAOYSA-N","Average Mass":228.27,"Monoisotopic Mass":228.03573}
{"CAS":"7718-51-6","Substance Name":"(2E)-2-Butenedioic acid calcium salt (1:x)"}
{"CAS":"537034-22-3","Substance Name":"Burapitant","IUPAC Name":"2-(1-{2-[(2R)-4-{[3,5-Bis(trifluoromethyl)phenyl]acetyl}-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl}piperidin-4-yl)-2-methylpropanamide","Molecular Formula":"C31H35Cl2F6N3O3","SMILES":"CC(C)(C1CCN(CC[C@]2(CN(CCO2)C(=O)CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=CC(Cl)=C(Cl)C=C2)CC1)C(N)=O","InChI":"InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)/t29-/m0/s1","InChIKey":"ZLNYUCXXSDDIFU-LJAQVGFWSA-N","Average Mass":682.53,"Monoisotopic Mass":681.19597}
{"CAS":"13847-65-9","Substance Name":"Nitrogen fluoride oxide","IUPAC Name":"Trifluoro(oxo)-lambda~5~-azane","Molecular Formula":"F3NO","SMILES":"[O-][N+](F)(F)F","InChI":"InChI=1S/F3NO/c1-4(2,3)5","InChIKey":"UDOZVPVDQKQJAP-UHFFFAOYSA-N","Average Mass":87.001,"Monoisotopic Mass":86.9932}
{"CAS":"515-69-5","Substance Name":"Bisabolol","IUPAC Name":"6-Methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol","Molecular Formula":"C15H26O","SMILES":"CC(C)=CCC[C@@](C)(O)[C@@H]1CCC(C)=CC1","InChI":"InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1","InChIKey":"RGZSQWQPBWRIAQ-LSDHHAIUSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"67078-20-0","Substance Name":"Datumetine","IUPAC Name":"4-Methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid","Molecular Formula":"C16H21NO3","SMILES":"COC1=C(C=C(C=C1)C(O)=O)C1CC2CCC(C1)N2C","InChI":"InChI=1/C16H21NO3/c1-17-12-4-5-13(17)8-11(7-12)14-9-10(16(18)19)3-6-15(14)20-2/h3,6,9,11-13H,4-5,7-8H2,1-2H3,(H,18,19)","InChIKey":"CMMJWJKGQZIJPB-UHFFFAOYSA-N","Average Mass":275.348,"Monoisotopic Mass":275.15214}
{"CAS":"9000-29-7","Substance Name":"Guaiac"}
{"CAS":"115-24-2","Substance Name":"Sulfonmethane","IUPAC Name":"2,2-Di(ethanesulfonyl)propane","Molecular Formula":"C7H16O4S2","SMILES":"CCS(=O)(=O)C(C)(C)S(=O)(=O)CC","InChI":"InChI=1S/C7H16O4S2/c1-5-12(8,9)7(3,4)13(10,11)6-2/h5-6H2,1-4H3","InChIKey":"CESKLHVYGRFMFP-UHFFFAOYSA-N","Average Mass":228.32,"Monoisotopic Mass":228.049}
{"CAS":"6142-73-0","Substance Name":"Methylenecyclopropane","IUPAC Name":"Methylidenecyclopropane","Molecular Formula":"C4H6","SMILES":"C=C1CC1","InChI":"InChI=1S/C4H6/c1-4-2-3-4/h1-3H2","InChIKey":"XSGHLZBESSREDT-UHFFFAOYSA-N","Average Mass":54.092,"Monoisotopic Mass":54.04695}
{"CAS":"261789-00-8","Substance Name":"Ethanamine, 2-(2,5-dimethoxy-4-nitrophenyl)-","IUPAC Name":"2-(2,5-Dimethoxy-4-nitrophenyl)ethan-1-amine","Molecular Formula":"C10H14N2O4","SMILES":"COC1=CC(=C(OC)C=C1CCN)[N+]([O-])=O","InChI":"InChI=1S/C10H14N2O4/c1-15-9-6-8(12(13)14)10(16-2)5-7(9)3-4-11/h5-6H,3-4,11H2,1-2H3","InChIKey":"ZMUSDZGRRJGRAO-UHFFFAOYSA-N","Average Mass":226.232,"Monoisotopic Mass":226.09536}
{"CAS":"63269-31-8","Substance Name":"Ciramadol","IUPAC Name":"3-{(R)-(Dimethylamino)[(1R,2R)-2-hydroxycyclohexyl]methyl}phenol","Molecular Formula":"C15H23NO2","SMILES":"[H][C@@]1(CCCC[C@H]1O)[C@@H](N(C)C)C1=CC=CC(O)=C1","InChI":"InChI=1S/C15H23NO2/c1-16(2)15(11-6-5-7-12(17)10-11)13-8-3-4-9-14(13)18/h5-7,10,13-15,17-18H,3-4,8-9H2,1-2H3/t13-,14+,15-/m0/s1","InChIKey":"UVTLONZTPXCUPU-ZNMIVQPWSA-N","Average Mass":249.354,"Monoisotopic Mass":249.17288}
{"CAS":"103883-03-0","Substance Name":"Procyanidin A1","Molecular Formula":"C30H24O13","SMILES":"[H][C@@]1(OC2=C(C[C@H]1O)C(O)=CC1=C2[C@]2([H])[C@@H](O)[C@@](OC3=C2C(O)=CC(O)=C3)(O1)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2/t20-,25-,27-,29-,30+/m1/s1","InChIKey":"WODBGULXKVZGQF-QCPBNORNSA-N","Average Mass":592.509,"Monoisotopic Mass":592.12169}
{"CAS":"9031-96-3","Substance Name":"Peptidase"}
{"CAS":"306-60-5","Substance Name":"Agmatine","IUPAC Name":"N-(4-Aminobutyl)guanidine","Molecular Formula":"C5H14N4","SMILES":"NCCCCNC(N)=N","InChI":"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)","InChIKey":"QYPPJABKJHAVHS-UHFFFAOYSA-N","Average Mass":130.195,"Monoisotopic Mass":130.12185}
{"CAS":"468-76-8","Substance Name":"Cassaine","IUPAC Name":"2-(Dimethylamino)ethyl (2Z)-[(13Z)-3beta-hydroxy-14-methyl-7-oxopodocarpan-13-ylidene]acetate","Molecular Formula":"C24H39NO4","SMILES":"C[C@@H]1[C@H]2[C@H](CC\\C1=C\\C(=O)OCCN(C)C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2=O","InChI":"InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13-/t15-,17-,19-,20-,22-,24+/m0/s1","InChIKey":"GMHWATCMBXIANN-XLFLZLRJSA-N","Average Mass":405.579,"Monoisotopic Mass":405.28791}
{"CAS":"440-58-4","Substance Name":"Iodamide","IUPAC Name":"3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid","Molecular Formula":"C12H11I3N2O4","SMILES":"CC(=O)NCC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I","InChI":"InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)","InChIKey":"VVDGWALACJEJKG-UHFFFAOYSA-N","Average Mass":627.943,"Monoisotopic Mass":627.78529}
{"CAS":"624-48-6","Substance Name":"Dimethyl maleate","IUPAC Name":"Dimethyl (2Z)-but-2-enedioate","Molecular Formula":"C6H8O4","SMILES":"COC(=O)\\C=C/C(=O)OC","InChI":"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-","InChIKey":"LDCRTTXIJACKKU-ARJAWSKDSA-N","Average Mass":144.126,"Monoisotopic Mass":144.04226}
{"CAS":"137551-37-2","Substance Name":"9-Hydroxy-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromen-6-one","Molecular Formula":"C20H14O5","SMILES":"CC1(C)OC2=CC=C3C4=C(C5=CC=C(O)C=C5O4)C(=O)OC3=C2C=C1","InChI":"InChI=1S/C20H14O5/c1-20(2)8-7-12-14(25-20)6-5-13-17(12)24-19(22)16-11-4-3-10(21)9-15(11)23-18(13)16/h3-9,21H,1-2H3","InChIKey":"SPBFWPDNBGDCCJ-UHFFFAOYSA-N","Average Mass":334.327,"Monoisotopic Mass":334.08412}
{"CAS":"536-20-9","Substance Name":"2,4,6-Pyridinetricarboxylic acid","IUPAC Name":"Pyridine-2,4,6-tricarboxylic acid","Molecular Formula":"C8H5NO6","SMILES":"OC(=O)C1=CC(=NC(=C1)C(O)=O)C(O)=O","InChI":"InChI=1S/C8H5NO6/c10-6(11)3-1-4(7(12)13)9-5(2-3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)","InChIKey":"CHGYKYXGIWNSCD-UHFFFAOYSA-N","Average Mass":211.129,"Monoisotopic Mass":211.01169}
{"CAS":"101-40-6","Substance Name":"(+/-) Propylhexedrine","IUPAC Name":"1-Cyclohexyl-N-methylpropan-2-amine","Molecular Formula":"C10H21N","SMILES":"CNC(C)CC1CCCCC1","InChI":"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3","InChIKey":"JCRIVQIOJSSCQD-UHFFFAOYSA-N","Average Mass":155.285,"Monoisotopic Mass":155.1674}
{"CAS":"65472-88-0","Substance Name":"Naftifine","IUPAC Name":"(2E)-N-Methyl-N-[(naphthalen-1-yl)methyl]-3-phenylprop-2-en-1-amine","Molecular Formula":"C21H21N","SMILES":"CN(C\\C=C\\C1=CC=CC=C1)CC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+","InChIKey":"OZGNYLLQHRPOBR-DHZHZOJOSA-N","Average Mass":287.406,"Monoisotopic Mass":287.1674}
{"CAS":"12246-51-4","Substance Name":"Chlorobis(cyclooctene)iridium dimer","Molecular Formula":"C32H56Cl2Ir2","SMILES":"[Cl-].[Cl-].[Ir+].[Ir+].C1CCC\\C=C/CC1.C1CCC\\C=C/CC1.C1CCC\\C=C/CC1.C1CCC\\C=C/CC1","InChI":"InChI=1S/4C8H14.2ClH.2Ir/c4*1-2-4-6-8-7-5-3-1;;;;/h4*1-2H,3-8H2;2*1H;;/q;;;;;;2*+1/p-2/b4*2-1-;;;;","InChIKey":"WBRREXQCZAFSKS-XFCUKONHSA-L","Average Mass":896.13,"Monoisotopic Mass":896.30175}
{"CAS":"132203-70-4","Substance Name":"Cilnidipine","IUPAC Name":"2-Methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C27H28N2O7","SMILES":"COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC\\C=C\\C1=CC=CC=C1","InChI":"InChI=1/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+","InChIKey":"KJEBULYHNRNJTE-DHZHZOJOSA-N","Average Mass":492.528,"Monoisotopic Mass":492.18965}
{"CAS":"489-32-7","Substance Name":"Icariin","IUPAC Name":"3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C33H40O15","SMILES":"COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CC=C(C)C)=C2O1","InChI":"InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1","InChIKey":"TZJALUIVHRYQQB-XLRXWWTNSA-N","Average Mass":676.668,"Monoisotopic Mass":676.23672}
{"CAS":"4880-88-0","Substance Name":"(-)-Eburnamonine","IUPAC Name":"3alpha,16alpha-14,15-Dihydroeburnamenin-14-one","Molecular Formula":"C19H22N2O","SMILES":"CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)C(=O)C2","InChI":"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1","InChIKey":"WYJAPUKIYAZSEM-MOPGFXCFSA-N","Average Mass":294.398,"Monoisotopic Mass":294.17321}
{"CAS":"12198-17-3","Substance Name":"Grahamite"}
{"CAS":"38753-77-4","Substance Name":"10,13-Dimethyl-7-(methylsulfanyl)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxolane]-3,5'(2H)-dione","IUPAC Name":"(1R,3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-Dimethyl-4-(methylsulfanyl)-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7(3bH)-dione","Molecular Formula":"C23H32O3S","SMILES":"[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)SC","InChI":"InChI=1S/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+/m0/s1","InChIKey":"FWRDLPQBEOKIRE-RJKHXGPOSA-N","Average Mass":388.57,"Monoisotopic Mass":388.20722}
{"CAS":"1383982-64-6","Substance Name":"Lanabecestat","Molecular Formula":"C26H28N4O","SMILES":"COC1CCC2(CC3=CC=C(C=C3[C@]22N=C(C)C(N)=N2)C2=CC(=CN=C2)C#CC)CC1","InChI":"InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m1/s1","InChIKey":"WKDNQONLGXOZRG-TXDAUAKNSA-N","Average Mass":412.537,"Monoisotopic Mass":412.22631}
{"CAS":"61638-07-1","Substance Name":"2,5-Dimethoxy-4-methylthioamphetamine","IUPAC Name":"1-[2,5-Dimethoxy-4-(methylsulfanyl)phenyl]propan-2-amine","Molecular Formula":"C12H19NO2S","SMILES":"COC1=CC(SC)=C(OC)C=C1CC(C)N","InChI":"InChI=1/C12H19NO2S/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-8H,5,13H2,1-4H3","InChIKey":"COBYBOVXXDQRAU-UHFFFAOYSA-N","Average Mass":241.35,"Monoisotopic Mass":241.11365}
{"CAS":"1005-51-2","Substance Name":"Bullvalene","IUPAC Name":"Tricyclo[3.3.2.0~2,8~]deca-3,6,9-triene","Molecular Formula":"C10H10","SMILES":"C1=CC2C=CC3C1C3C=C2","InChI":"InChI=1S/C10H10/c1-4-8-9-5-2-7(1)3-6-10(8)9/h1-10H","InChIKey":"UKFBVTJTKMSPMI-UHFFFAOYSA-N","Average Mass":130.19,"Monoisotopic Mass":130.07825}
{"CAS":"NOCAS_1032384","Substance Name":"N-2'-Indolylnaltrexamine","Molecular Formula":"C29H31N3O4","SMILES":"OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](OC1=C24)[C@@H](CC[C@@]35O)NC(=O)C1=CC2=CC=CC=C2N1","InChI":"InChI=1S/C29H31N3O4/c33-22-8-7-18-14-23-29(35)10-9-20(31-27(34)21-13-17-3-1-2-4-19(17)30-21)26-28(29,24(18)25(22)36-26)11-12-32(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,30,33,35H,5-6,9-12,14-15H2,(H,31,34)/t20-,23-,26+,28+,29-/m1/s1","InChIKey":"FANZOSRNSKEJDL-XSGLBDKUSA-N","Average Mass":485.584,"Monoisotopic Mass":485.23146}
{"CAS":"314-35-2","Substance Name":"Etaminophylline","IUPAC Name":"7-[2-(Diethylamino)ethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C13H21N5O2","SMILES":"CCN(CC)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3","InChIKey":"AWKLBIOQCIORSB-UHFFFAOYSA-N","Average Mass":279.344,"Monoisotopic Mass":279.16953}
{"CAS":"530-55-2","Substance Name":"2,6-Dimethoxy-1,4-benzoquinone","IUPAC Name":"2,6-Dimethoxycyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C8H8O4","SMILES":"COC1=CC(=O)C=C(OC)C1=O","InChI":"InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3","InChIKey":"OLBNOBQOQZRLMP-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"138-22-7","Substance Name":"Butyl lactate","IUPAC Name":"Butyl 2-hydroxypropanoate","Molecular Formula":"C7H14O3","SMILES":"CCCCOC(=O)C(C)O","InChI":"InChI=1/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3","InChIKey":"MRABAEUHTLLEML-UHFFFAOYSA-N","Average Mass":146.186,"Monoisotopic Mass":146.09429}
{"CAS":"13464-97-6","Substance Name":"Hydrazine, mononitrate","IUPAC Name":"Nitric acid--hydrazine (1/1)","Molecular Formula":"H5N3O3","SMILES":"NN.O[N+]([O-])=O","InChI":"InChI=1S/H4N2.HNO3/c1-2;2-1(3)4/h1-2H2;(H,2,3,4)","InChIKey":"AFEBXVJYLNMAJB-UHFFFAOYSA-N","Average Mass":95.058,"Monoisotopic Mass":95.03309}
{"CAS":"15060-43-2","Substance Name":"Thiosulfurous acid (H2S2O2)","Molecular Formula":"H2O2S2","SMILES":"OS(S)=O","InChI":"InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)","InChIKey":"QAMMXRHDATVZSO-UHFFFAOYNA-N","Average Mass":98.13,"Monoisotopic Mass":97.94962}
{"CAS":"123-63-7","Substance Name":"Paraldehyde","IUPAC Name":"2,4,6-Trimethyl-1,3,5-trioxane","Molecular Formula":"C6H12O3","SMILES":"CC1OC(C)OC(C)O1","InChI":"InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3","InChIKey":"SQYNKIJPMDEDEG-UHFFFAOYSA-N","Average Mass":132.159,"Monoisotopic Mass":132.07864}
{"CAS":"3071-32-7","Substance Name":"Ethylbenzene hydroperoxide","IUPAC Name":"1-Phenylethane-1-peroxol","Molecular Formula":"C8H10O2","SMILES":"CC(OO)C1=CC=CC=C1","InChI":"InChI=1/C8H10O2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,9H,1H3","InChIKey":"GQNOPVSQPBUJKQ-UHFFFAOYSA-N","Average Mass":138.166,"Monoisotopic Mass":138.06808}
{"CAS":"480-20-6","Substance Name":"4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, (2R,3R)-","IUPAC Name":"(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O6","SMILES":"O[C@@H]1[C@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1","InChIKey":"PADQINQHPQKXNL-LSDHHAIUSA-N","Average Mass":288.255,"Monoisotopic Mass":288.06339}
{"CAS":"105637-38-5","Substance Name":"2-{[(Benzyloxy)(hydroxy)methylidene]amino}-N-(4-fluoro-3-oxobutan-2-yl)-3-phenylpropanimidic acid","IUPAC Name":"2-{[(Benzyloxy)(hydroxy)methylidene]amino}-N-(4-fluoro-3-oxobutan-2-yl)-3-phenylpropanimidic acid","Molecular Formula":"C21H23FN2O4","SMILES":"CC(N=C(O)C(CC1=CC=CC=C1)N=C(O)OCC1=CC=CC=C1)C(=O)CF","InChI":"InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)","InChIKey":"ASXVEBPEZMSPHB-UHFFFAOYSA-N","Average Mass":386.423,"Monoisotopic Mass":386.16418}
{"CAS":"878592-87-1","Substance Name":"Acorafloxacin","IUPAC Name":"7-[(3E)-3-(2-Amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C21H23F2N3O4","SMILES":"COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCC\\C(C1)=C(/F)CN)C1CC1","InChI":"InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)/b16-11+","InChIKey":"VMKVDAAFMQKZJS-LFIBNONCSA-N","Average Mass":419.429,"Monoisotopic Mass":419.16566}
{"CAS":"62732-44-9","Substance Name":"Ipidacrine","IUPAC Name":"2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-amine","Molecular Formula":"C12H16N2","SMILES":"NC1=C2CCCCC2=NC2=C1CCC2","InChI":"InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)","InChIKey":"YLUSMKAJIQOXPV-UHFFFAOYSA-N","Average Mass":188.274,"Monoisotopic Mass":188.13135}
{"CAS":"544-16-1","Substance Name":"N-Butylnitrite","IUPAC Name":"Butyl nitrite","Molecular Formula":"C4H9NO2","SMILES":"CCCCON=O","InChI":"InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3","InChIKey":"JQJPBYFTQAANLE-UHFFFAOYSA-N","Average Mass":103.121,"Monoisotopic Mass":103.06333}
{"CAS":"53648-55-8","Substance Name":"Dezocine","IUPAC Name":"(5R,11S,13S)-13-Amino-5-methyl-5,6,7,8,9,10,11,12-octahydro-5,11-methanobenzo[10]annulen-3-ol","Molecular Formula":"C16H23NO","SMILES":"C[C@@]12CCCCC[C@@H](CC3=C1C=C(O)C=C3)[C@@H]2N","InChI":"InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1","InChIKey":"VTMVHDZWSFQSQP-VBNZEHGJSA-N","Average Mass":245.366,"Monoisotopic Mass":245.17796}
{"CAS":"4300-28-1","Substance Name":"Ribose 5-phosphate","IUPAC Name":"5-O-Phosphono-D-ribose","Molecular Formula":"C5H11O8P","SMILES":"O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1","InChIKey":"PPQRONHOSHZGFQ-LMVFSUKVSA-N","Average Mass":230.109,"Monoisotopic Mass":230.01915}
{"CAS":"1312-74-9","Substance Name":"Potassium selenide (K2Se)","IUPAC Name":"Dipotassium selenide","Molecular Formula":"K2Se","SMILES":"[K+].[K+].[Se--]","InChI":"InChI=1S/2K.Se/q2*+1;-2","InChIKey":"VZZSRKCQPCSMRS-UHFFFAOYSA-N","Average Mass":157.168,"Monoisotopic Mass":157.84393}
{"CAS":"14825-96-8","Substance Name":"1,2-Dichloro-2-nitrosopropane","IUPAC Name":"1,2-Dichloro-2-nitrosopropane","Molecular Formula":"C3H5Cl2NO","SMILES":"CC(Cl)(CCl)N=O","InChI":"InChI=1S/C3H5Cl2NO/c1-3(5,2-4)6-7/h2H2,1H3","InChIKey":"RWLUVRSRFMGCME-UHFFFAOYSA-N","Average Mass":141.98,"Monoisotopic Mass":140.97482}
{"CAS":"1262108-14-4","Substance Name":"Vilaprisan","Molecular Formula":"C27H29F5O4S","SMILES":"C[C@]12C[C@H](C3=CC=C(C=C3)S(C)(=O)=O)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1","InChIKey":"JUFWQQVHQFDUOD-ANRPBIDPSA-N","Average Mass":544.58,"Monoisotopic Mass":544.17067}
{"CAS":"161296-28-2","Substance Name":"1,1′,1′′,1′′′,1′′′′-(1,3-Cyclopentadiene-1,2,3,4,5-pentayl)pentakis[4-butylbenzene]","IUPAC Name":"1,1',1'',1''',1''''-(Cyclopenta-1,3-diene-1,2,3,4,5-pentayl)pentakis(4-butylbenzene)","Molecular Formula":"C55H66","SMILES":"CCCCC1=CC=C(C=C1)C1C(=C(C(=C1C1=CC=C(CCCC)C=C1)C1=CC=C(CCCC)C=C1)C1=CC=C(CCCC)C=C1)C1=CC=C(CCCC)C=C1","InChI":"InChI=1S/C55H66/c1-6-11-16-41-21-31-46(32-22-41)51-52(47-33-23-42(24-34-47)17-12-7-2)54(49-37-27-44(28-38-49)19-14-9-4)55(50-39-29-45(30-40-50)20-15-10-5)53(51)48-35-25-43(26-36-48)18-13-8-3/h21-40,51H,6-20H2,1-5H3","InChIKey":"CZMWDGMAEHAEDB-UHFFFAOYSA-N","Average Mass":727.133,"Monoisotopic Mass":726.51645}
{"CAS":"25812-30-0","Substance Name":"Gemfibrozil","IUPAC Name":"5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid","Molecular Formula":"C15H22O3","SMILES":"CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1","InChI":"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)","InChIKey":"HEMJJKBWTPKOJG-UHFFFAOYSA-N","Average Mass":250.338,"Monoisotopic Mass":250.15689}
{"CAS":"24934-91-6","Substance Name":"Chlormephos","IUPAC Name":"S-(Chloromethyl) O,O-diethyl phosphorodithioate","Molecular Formula":"C5H12ClO2PS2","SMILES":"CCOP(=S)(OCC)SCCl","InChI":"InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3","InChIKey":"QGTYWWGEWOBMAK-UHFFFAOYSA-N","Average Mass":234.69,"Monoisotopic Mass":233.97049}
{"CAS":"36861-47-9","Substance Name":"Enzacamene","IUPAC Name":"1,7,7-Trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one","Molecular Formula":"C18H22O","SMILES":"CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1","InChI":"InChI=1/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3","InChIKey":"HEOCBCNFKCOKBX-UHFFFAOYSA-N","Average Mass":254.373,"Monoisotopic Mass":254.16707}
{"CAS":"95-63-6","Substance Name":"1,2,4-Trimethylbenzene","IUPAC Name":"1,2,4-Trimethylbenzene","Molecular Formula":"C9H12","SMILES":"CC1=CC(C)=C(C)C=C1","InChI":"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3","InChIKey":"GWHJZXXIDMPWGX-UHFFFAOYSA-N","Average Mass":120.195,"Monoisotopic Mass":120.0939}
{"CAS":"635318-11-5","Substance Name":"Pomaglumetad","IUPAC Name":"(1R,4S,5S,6S)-4-Amino-2,2-dioxo-2lambda~6~-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid","Molecular Formula":"C7H9NO6S","SMILES":"[H][C@@]12[C@@H](C(O)=O)[C@]1([H])S(=O)(=O)C[C@@]2(N)C(O)=O","InChI":"InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1","InChIKey":"AVDUGNCTZRCAHH-MDASVERJSA-N","Average Mass":235.21,"Monoisotopic Mass":235.01506}
{"CAS":"107-92-6","Substance Name":"Butanoic acid","IUPAC Name":"Butanoic acid","Molecular Formula":"C4H8O2","SMILES":"CCCC(O)=O","InChI":"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","InChIKey":"FERIUCNNQQJTOY-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"13746-89-9","Substance Name":"Zirconium nitrate","IUPAC Name":"Zirconium(4+) tetranitrate","Molecular Formula":"N4O12Zr","SMILES":"[Zr+4].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/4NO3.Zr/c4*2-1(3)4;/q4*-1;+4","InChIKey":"OERNJTNJEZOPIA-UHFFFAOYSA-N","Average Mass":339.24,"Monoisotopic Mass":337.85597}
{"CAS":"87848-99-5","Substance Name":"Acrivastine","IUPAC Name":"(2E)-3-{6-[(1E)-1-(4-Methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid","Molecular Formula":"C22H24N2O2","SMILES":"CC1=CC=C(C=C1)C(=C/CN1CCCC1)\\C1=CC=CC(\\C=C\\C(O)=O)=N1","InChI":"InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+","InChIKey":"PWACSDKDOHSSQD-IUTFFREVSA-N","Average Mass":348.446,"Monoisotopic Mass":348.18378}
{"CAS":"20656-23-9","Substance Name":"Pentacyclo(3.3.0.02,4.03,7.06,8)octane","IUPAC Name":"Pentacyclo[3.3.0.0~2,4~.0~3,7~.0~6,8~]octane","Molecular Formula":"C8H8","SMILES":"C12C3C4C3C3C1C2C43","InChI":"InChI=1/C8H8/c1-2-5(1)6-3-4(6)8(2)7(1)3/h1-8H","InChIKey":"YIJMEXRVJPVGIY-UHFFFAOYSA-N","Average Mass":104.152,"Monoisotopic Mass":104.0626}
{"CAS":"2869-83-2","Substance Name":"Janus Green B","IUPAC Name":"3-(Diethylamino)-7-{[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium chloride","Molecular Formula":"C30H31ClN6","SMILES":"[Cl-].CCN(CC)C1=CC2=[N+](C3=CC=CC=C3)C3=C(C=CC(=C3)N=NC3=CC=C(C=C3)N(C)C)N=C2C=C1","InChI":"InChI=1S/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1","InChIKey":"XXACTDWGHQXLGW-UHFFFAOYSA-M","Average Mass":511.07,"Monoisotopic Mass":510.22987}
{"CAS":"2295-58-1","Substance Name":"Flopropione","IUPAC Name":"1-(2,4,6-Trihydroxyphenyl)propan-1-one","Molecular Formula":"C9H10O4","SMILES":"CCC(=O)C1=C(O)C=C(O)C=C1O","InChI":"InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3","InChIKey":"PTHLEKANMPKYDB-UHFFFAOYSA-N","Average Mass":182.175,"Monoisotopic Mass":182.05791}
{"CAS":"356547-88-1","Substance Name":"Belimumab"}
{"CAS":"919797-16-3","Substance Name":"2,5-Dimethoxy-N-((2-methoxyphenyl)methyl)benzeneethanamine","IUPAC Name":"2-(2,5-Dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C18H23NO3","SMILES":"COC1=CC(CCNCC2=C(OC)C=CC=C2)=C(OC)C=C1","InChI":"InChI=1S/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3","InChIKey":"RMLXCDMTGWSEOU-UHFFFAOYSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"143508-76-3","Substance Name":"CP 132484","IUPAC Name":"2-(3-Methyl-3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)ethan-1-amine","Molecular Formula":"C14H18N2O","SMILES":"CN1C=C(CCN)C2=C1C=CC1=C2CCCO1","InChI":"InChI=1S/C14H18N2O/c1-16-9-10(6-7-15)14-11-3-2-8-17-13(11)5-4-12(14)16/h4-5,9H,2-3,6-8,15H2,1H3","InChIKey":"CCGPJPFGXFZHAJ-UHFFFAOYSA-N","Average Mass":230.311,"Monoisotopic Mass":230.14191}
{"CAS":"74698-36-5","Substance Name":"3,4-Methylenedioxy-N-propylamphetamine","IUPAC Name":"N-[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]propan-1-amine","Molecular Formula":"C13H19NO2","SMILES":"CCCNC(C)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C13H19NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h4-5,8,10,14H,3,6-7,9H2,1-2H3","InChIKey":"LBXMQBTXOLBCCA-UHFFFAOYSA-N","Average Mass":221.3,"Monoisotopic Mass":221.14158}
{"CAS":"NOCAS_1046162","Substance Name":"Melodinines"}
{"CAS":"555-57-7","Substance Name":"Pargyline","IUPAC Name":"N-Benzyl-N-methylprop-2-yn-1-amine","Molecular Formula":"C11H13N","SMILES":"CN(CC#C)CC1=CC=CC=C1","InChI":"InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3","InChIKey":"DPWPWRLQFGFJFI-UHFFFAOYSA-N","Average Mass":159.232,"Monoisotopic Mass":159.1048}
{"CAS":"330-54-1","Substance Name":"Diuron","IUPAC Name":"N'-(3,4-Dichlorophenyl)-N,N-dimethylurea","Molecular Formula":"C9H10Cl2N2O","SMILES":"CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)","InChIKey":"XMTQQYYKAHVGBJ-UHFFFAOYSA-N","Average Mass":233.09,"Monoisotopic Mass":232.01702}
{"CAS":"50-91-9","Substance Name":"Floxuridine","IUPAC Name":"2'-Deoxy-5-fluorouridine","Molecular Formula":"C9H11FN2O5","SMILES":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O","InChI":"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1","InChIKey":"ODKNJVUHOIMIIZ-RRKCRQDMSA-N","Average Mass":246.194,"Monoisotopic Mass":246.0652}
{"CAS":"107-36-8","Substance Name":"2-Hydroxyethanesulfonic acid","IUPAC Name":"2-Hydroxyethane-1-sulfonic acid","Molecular Formula":"C2H6O4S","SMILES":"OCCS(O)(=O)=O","InChI":"InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)","InChIKey":"SUMDYPCJJOFFON-UHFFFAOYSA-N","Average Mass":126.13,"Monoisotopic Mass":125.99868}
{"CAS":"21351-79-1","Substance Name":"Cesium hydroxide","IUPAC Name":"Caesium hydroxide","Molecular Formula":"CsHO","SMILES":"O[Cs]","InChI":"InChI=1S/Cs.H2O/h;1H2/q+1;/p-1","InChIKey":"HUCVOHYBFXVBRW-UHFFFAOYSA-M","Average Mass":149.912,"Monoisotopic Mass":149.90819}
{"CAS":"273221-59-3","Substance Name":"N-(2-(2-(2-(Bis(carboxymethyl)amino)-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)glycine","Molecular Formula":"C36H30F2N2O13","SMILES":"CC1=CC(OCCOC2=C(C=CC(=C2)C2=C3C=C(F)C(=O)C=C3OC3=CC(O)=C(F)C=C23)N(CC(O)=O)CC(O)=O)=C(C=C1)N(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)","InChIKey":"OUVXYXNWSVIOSJ-UHFFFAOYSA-N","Average Mass":736.634,"Monoisotopic Mass":736.1716}
{"CAS":"28696-31-3","Substance Name":"L-Arginine ethyl ester","IUPAC Name":"Ethyl N~5~-(diaminomethylidene)-L-ornithinate","Molecular Formula":"C8H18N4O2","SMILES":"CCOC(=O)[C@@H](N)CCCN=C(N)N","InChI":"InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1","InChIKey":"AKGWUHIOEVNNPC-LURJTMIESA-N","Average Mass":202.258,"Monoisotopic Mass":202.14298}
{"CAS":"6501-72-0","Substance Name":"2-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic acid","IUPAC Name":"(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic acid","Molecular Formula":"C11H11NO3","SMILES":"OC(=O)CC1CC(=NO1)C1=CC=CC=C1","InChI":"InChI=1S/C11H11NO3/c13-11(14)7-9-6-10(12-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)","InChIKey":"MUFJHYRCIHHATF-UHFFFAOYSA-N","Average Mass":205.213,"Monoisotopic Mass":205.07389}
{"CAS":"1715016-75-3","Substance Name":"N-[[1-(5-Fluoropentyl)-1H-indazol-3-yl]carbonyl]-3-methylvaline methyl ester","IUPAC Name":"Methyl N-[1-(5-fluoropentyl)-1H-indazole-3-carbonyl]-3-methylvalinate","Molecular Formula":"C20H28FN3O3","SMILES":"COC(=O)C(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)(C)C","InChI":"InChI=1/C20H28FN3O3/c1-20(2,3)17(19(26)27-4)22-18(25)16-14-10-6-7-11-15(14)24(23-16)13-9-5-8-12-21/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,22,25)","InChIKey":"PWEKNGSNNAKWBL-UHFFFAOYSA-N","Average Mass":377.46,"Monoisotopic Mass":377.21147}
{"CAS":"3376-83-8","Substance Name":"(3aS,4S,6aR)-4-(4-Carboxybutyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-5-ium-5-olate","IUPAC Name":"5-[(3aS,4S,6aR)-2-Hydroxy-5-oxo-3,3a,4,5,6,6a-hexahydro-5lambda~4~-thieno[3,4-d]imidazol-4-yl]pentanoic acid","Molecular Formula":"C10H16N2O4S","SMILES":"[H][C@]12CS(=O)[C@@]([H])(CCCCC(O)=O)[C@@]1([H])NC(O)=N2","InChI":"InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1","InChIKey":"KCSKCIQYNAOBNQ-YBSFLMRUSA-N","Average Mass":260.31,"Monoisotopic Mass":260.08308}
{"CAS":"23983-43-9","Substance Name":"Dehydroepiandrosterone enanthate","IUPAC Name":"17-Oxoandrost-5-en-3beta-yl heptanoate","Molecular Formula":"C26H40O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CCCCCC","InChI":"InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3/t19-,20-,21-,22-,25-,26-/m0/s1","InChIKey":"HHENOUDBWKNPAB-BNCSLUSBSA-N","Average Mass":400.603,"Monoisotopic Mass":400.29775}
{"CAS":"141-05-9","Substance Name":"Diethyl maleate","IUPAC Name":"Diethyl (2Z)-but-2-enedioate","Molecular Formula":"C8H12O4","SMILES":"CCOC(=O)\\C=C/C(=O)OCC","InChI":"InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-","InChIKey":"IEPRKVQEAMIZSS-WAYWQWQTSA-N","Average Mass":172.18,"Monoisotopic Mass":172.07356}
{"CAS":"289-52-1","Substance Name":"Bismin","IUPAC Name":"Bismine","Molecular Formula":"C5H5Bi","SMILES":"C1=CC=[Bi]C=C1","InChI":"InChI=1S/C5H5.Bi/c1-3-5-4-2;/h1-5H;/b3-1?,5-4-;","InChIKey":"GJRMOTCKEJLSNY-FNHJEZBOSA-N","Average Mass":274.075,"Monoisotopic Mass":274.01953}
{"CAS":"NOCAS_1336999","Substance Name":"19-Norpregnane","Molecular Formula":"C20H34","SMILES":"CC[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H34/c1-3-15-9-11-19-18-10-8-14-6-4-5-7-16(14)17(18)12-13-20(15,19)2/h14-19H,3-13H2,1-2H3/t14?,15-,16-,17+,18+,19-,20+/m0/s1","InChIKey":"ALSXNTIVNJBNQE-ZWONNITHSA-N","Average Mass":274.492,"Monoisotopic Mass":274.26605}
{"CAS":"NOCAS_1045755","Substance Name":"Dehydrocorybulbine","Molecular Formula":"C21H22NO4","SMILES":"COC1=C(O)C=C2CC[N+]3=C(C(C)=C4C=CC(OC)=C(OC)C4=C3)C2=C1","InChI":"InChI=1S/C21H21NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-11H,7-8H2,1-4H3/p+1","InChIKey":"XWCVASCMRTXXRY-UHFFFAOYSA-O","Average Mass":352.409,"Monoisotopic Mass":352.15434}
{"CAS":"4562-27-0","Substance Name":"4-Hydroxypyrimidine","IUPAC Name":"Pyrimidin-4(3H)-one","Molecular Formula":"C4H4N2O","SMILES":"O=C1NC=NC=C1","InChI":"InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","InChIKey":"DNCYBUMDUBHIJZ-UHFFFAOYSA-N","Average Mass":96.089,"Monoisotopic Mass":96.03236}
{"CAS":"12596-80-4","Substance Name":"Ozonide","IUPAC Name":"Trioxidan-1-ide","Molecular Formula":"O2","SMILES":"OO[O-]","InChI":"InChI=1S/HO3/c1-3-2/h1H/p-1","InChIKey":"JSPLKZUTYZBBKA-UHFFFAOYSA-M","Average Mass":31.999,"Monoisotopic Mass":31.99038}
{"CAS":"25167-82-2","Substance Name":"Trichlorophenol","Molecular Formula":"C6H3Cl3O","SMILES":"OC1=CC=CC=C1.Cl*.Cl*.Cl* |c:3,5,t:1,lp:0:2,7:3,9:3,11:3,m:8:2.3.4.5.6,10:2.3.4.5.6,12:2.3.4.5.6|","Average Mass":197.44,"Monoisotopic Mass":195.92495}
{"CAS":"25446-80-4","Substance Name":"Ethanol, 2-[2-[2-(tetradecyloxy)ethoxy]ethoxy]-, hydrogen sulfate, sodium salt","IUPAC Name":"Sodium 2-{2-[2-(tetradecyloxy)ethoxy]ethoxy}ethyl sulfate","Molecular Formula":"C20H41NaO7S","SMILES":"[Na+].CCCCCCCCCCCCCCOCCOCCOCCOS([O-])(=O)=O","InChI":"InChI=1S/C20H42O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-15-16-25-17-18-26-19-20-27-28(21,22)23;/h2-20H2,1H3,(H,21,22,23);/q;+1/p-1","InChIKey":"MDSQKJDNWUMBQQ-UHFFFAOYSA-M","Average Mass":448.59,"Monoisotopic Mass":448.24707}
{"CAS":"947-42-2","Substance Name":"Diphenylsilanediol","IUPAC Name":"Diphenylsilanediol","Molecular Formula":"C12H12O2Si","SMILES":"O[Si](O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H12O2Si/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H","InChIKey":"OLLFKUHHDPMQFR-UHFFFAOYSA-N","Average Mass":216.311,"Monoisotopic Mass":216.06066}
{"CAS":"877202-74-9","Substance Name":"1-(4-Chlorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridin-2-yl)phenyl]urea","Molecular Formula":"C22H21ClN4O","SMILES":"ClC1=CC=C(NC(=O)NC2=CC=CC(=C2)C2=NC(=CC=C2)N2CCCC2)C=C1","InChI":"InChI=1S/C22H21ClN4O/c23-17-9-11-18(12-10-17)24-22(28)25-19-6-3-5-16(15-19)20-7-4-8-21(26-20)27-13-1-2-14-27/h3-12,15H,1-2,13-14H2,(H2,24,25,28)","InChIKey":"HDAYFSFWIPRJSO-UHFFFAOYSA-N","Average Mass":392.89,"Monoisotopic Mass":392.14039}
{"CAS":"NOCAS_1027010","Substance Name":"Methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-Dihydro- 3,5-pyridinedicarboxylate","Molecular Formula":"C53H60ClFN4O10","SMILES":"CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=C(Cl)C=CC=C1)C(=O)OC.CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C33H35FN2O5.C20H25ClN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);5-8,17,23H,4,9-11,22H2,1-3H3/t26-,27-;/m1./s1","InChIKey":"PEAJXAZCGDWDGS-CNZCJKERSA-N","Average Mass":967.53,"Monoisotopic Mass":966.3982}
{"CAS":"104-21-2","Substance Name":"4-Methoxybenzyl acetate","IUPAC Name":"(4-Methoxyphenyl)methyl acetate","Molecular Formula":"C10H12O3","SMILES":"COC1=CC=C(COC(C)=O)C=C1","InChI":"InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3","InChIKey":"HFNGYHHRRMSKEU-UHFFFAOYSA-N","Average Mass":180.203,"Monoisotopic Mass":180.07864}
{"CAS":"11049-15-3","Substance Name":"Tylosin C","Molecular Formula":"C45H75NO17","SMILES":"CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(O)C1OC","InChI":"InChI=1/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3","InChIKey":"UFUYRGNJTFAODM-UHFFFAOYNA-N","Average Mass":902.085,"Monoisotopic Mass":901.5035}
{"CAS":"22537-19-5","Substance Name":"Lawrencium","IUPAC Name":"Lawrencium","Molecular Formula":"Lr","SMILES":"[Lr]","InChI":"InChI=1S/Lr","InChIKey":"CNQCVBJFEGMYDW-UHFFFAOYSA-N","Average Mass":262,"Monoisotopic Mass":262}
{"CAS":"5986-55-0","Substance Name":"(1R,4S,4aS,6R,8aS)-4,8a,9,9-Tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol","IUPAC Name":"(1R,4S,4aS,6R,8aS)-4,8a,9,9-Tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol","Molecular Formula":"C15H26O","SMILES":"C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3","InChI":"InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1","InChIKey":"GGHMUJBZYLPWFD-CUZKYEQNSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"12692-85-2","Substance Name":"Antiamebin"}
{"CAS":"61512-77-4","Substance Name":"gamma-Endorphin"}
{"CAS":"5698-52-2","Substance Name":"(2Z)-4,6-Dioxo-2-octenedioic acid","IUPAC Name":"(2Z)-4,6-Dioxooct-2-enedioic acid","Molecular Formula":"C8H8O6","SMILES":"OC(=O)CC(=O)CC(=O)\\C=C/C(O)=O","InChI":"InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-","InChIKey":"GACSIVHAIFQKTC-UPHRSURJSA-N","Average Mass":200.146,"Monoisotopic Mass":200.03209}
{"CAS":"3155-16-6","Substance Name":"Oxalic acid, diphenyl ester","IUPAC Name":"Diphenyl ethanedioate","Molecular Formula":"C14H10O4","SMILES":"O=C(OC1=CC=CC=C1)C(=O)OC1=CC=CC=C1","InChI":"InChI=1S/C14H10O4/c15-13(17-11-7-3-1-4-8-11)14(16)18-12-9-5-2-6-10-12/h1-10H","InChIKey":"ULOZDEVJRTYKFE-UHFFFAOYSA-N","Average Mass":242.23,"Monoisotopic Mass":242.05791}
{"CAS":"63690-27-7","Substance Name":"Morphinan, 6-alpha-chloro-4,5-alpha-epoxy-3-methoxy-17-methyl-","IUPAC Name":"6alpha-Chloro-3-methoxy-17-methyl-5alpha-4,5-epoxymorphinan","Molecular Formula":"C18H22ClNO2","SMILES":"COC1=C2O[C@H]3[C@@H](Cl)CC[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C","InChI":"InChI=1S/C18H22ClNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3,6,11-13,17H,4-5,7-9H2,1-2H3/t11-,12-,13+,17-,18-/m0/s1","InChIKey":"LBXQDFZPYYNEHR-AFSSITGASA-N","Average Mass":319.83,"Monoisotopic Mass":319.13391}
{"CAS":"27742-14-9","Substance Name":"Pahutoxin","IUPAC Name":"2-{[(3S)-3-(Acetyloxy)hexadecanoyl]oxy}-N,N,N-trimethylethan-1-aminium chloride","Molecular Formula":"C23H46ClNO4","SMILES":"[Cl-].CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O","InChI":"InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1","InChIKey":"NJEOXMPQOCEVAI-FTBISJDPSA-M","Average Mass":436.07,"Monoisotopic Mass":435.31154}
{"CAS":"120685-11-2","Substance Name":"4'-N-Benzoylstaurosporine","IUPAC Name":"N-[(5R,6S,7R,8S)-15-Hydroxy-7-methoxy-7,8-dimethyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-6-yl]-N-methylbenzamide","Molecular Formula":"C35H30N4O4","SMILES":"[H][C@]12O[C@](C)(N3C4=CC=CC=C4C4=C5CN=C(O)C5=C5C6=CC=CC=C6N1C5=C34)[C@](C)(OC)[C@]2([H])N(C)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C35H30N4O4/c1-34(42-4)30(37(3)32(41)19-12-6-5-7-13-19)33-38-23-16-10-8-14-20(23)26-27-22(18-36-31(27)40)25-21-15-9-11-17-24(21)39(29(25)28(26)38)35(34,2)43-33/h5-17,30,33H,18H2,1-4H3,(H,36,40)/t30-,33-,34-,35+/m1/s1","InChIKey":"IIQIEMHSDLLZQA-QZPVEUDVSA-N","Average Mass":570.649,"Monoisotopic Mass":570.22671}
{"CAS":"75629-19-5","Substance Name":"Kuwanon G","IUPAC Name":"8-[(1R,2S,3S)-2-(2,4-Dihydroxybenzoyl)-2',4'-dihydroxy-5-methyl-1,2,3,6-tetrahydro[1,1'-biphenyl]-3-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one","Molecular Formula":"C40H36O11","SMILES":"CC(C)=CCC1=C(OC2=C(C(O)=CC(O)=C2[C@H]2C=C(C)C[C@H]([C@@H]2C(=O)C2=C(O)C=C(O)C=C2)C2=C(O)C=C(O)C=C2)C1=O)C1=C(O)C=C(O)C=C1","InChI":"InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1","InChIKey":"APPXYONGBIXGRO-AIQWNVMPSA-N","Average Mass":692.717,"Monoisotopic Mass":692.22576}
{"CAS":"264622-53-9","Substance Name":"N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide","IUPAC Name":"N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide","Molecular Formula":"C27H29N5O5","SMILES":"CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C(C)=O)C=C2)C(=O)N(CCC)C1=O","InChI":"InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)","InChIKey":"ZKUCFFYOQOJLGT-UHFFFAOYSA-N","Average Mass":503.559,"Monoisotopic Mass":503.21687}
{"CAS":"6610-29-3","Substance Name":"N-Methylhydrazinecarbothioamide","IUPAC Name":"N-Methylhydrazinecarbothioamide","Molecular Formula":"C2H7N3S","SMILES":"CNC(=S)NN","InChI":"InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)","InChIKey":"PTVZQOAHCSKAAS-UHFFFAOYSA-N","Average Mass":105.16,"Monoisotopic Mass":105.03607}
{"CAS":"315-30-0","Substance Name":"Allopurinol","IUPAC Name":"1,7-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one","Molecular Formula":"C5H4N4O","SMILES":"O=C1N=CNC2=C1C=NN2","InChI":"InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)","InChIKey":"OFCNXPDARWKPPY-UHFFFAOYSA-N","Average Mass":136.114,"Monoisotopic Mass":136.03851}
{"CAS":"915133-65-2","Substance Name":"Abediterol","IUPAC Name":"5-[(1R)-2-{[6-(2,2-Difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one","Molecular Formula":"C25H30F2N2O4","SMILES":"O[C@@H](CNCCCCCCOCC(F)(F)C1=CC=CC=C1)C1=C2C=CC(=O)NC2=C(O)C=C1","InChI":"InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1","InChIKey":"SFYAXIFVXBKRPK-QFIPXVFZSA-N","Average Mass":460.522,"Monoisotopic Mass":460.21736}
{"CAS":"56271-99-9","Substance Name":"(+/-)-3-Amino-1,1,3-propanetricarboxylic acid","IUPAC Name":"3-Aminopropane-1,1,3-tricarboxylic acid","Molecular Formula":"C6H9NO6","SMILES":"NC(CC(C(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)","InChIKey":"UHBYWPGGCSDKFX-UHFFFAOYSA-N","Average Mass":191.139,"Monoisotopic Mass":191.04299}
{"CAS":"6358-69-6","Substance Name":"C.I. Solvent green 7","IUPAC Name":"Trisodium 8-hydroxypyrene-1,3,6-trisulfonate","Molecular Formula":"C16H7Na3O10S3","SMILES":"[Na+].[Na+].[Na+].OC1=C2C=CC3=C(C=C(C4=CC=C(C(=C1)S([O-])(=O)=O)C2=C34)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3","InChIKey":"KXXXUIKPSVVSAW-UHFFFAOYSA-K","Average Mass":524.37,"Monoisotopic Mass":523.88944}
{"CAS":"126-73-8","Substance Name":"Tributyl phosphate","IUPAC Name":"Tributyl phosphate","Molecular Formula":"C12H27O4P","SMILES":"CCCCOP(=O)(OCCCC)OCCCC","InChI":"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3","InChIKey":"STCOOQWBFONSKY-UHFFFAOYSA-N","Average Mass":266.318,"Monoisotopic Mass":266.1647}
{"CAS":"66142-81-2","Substance Name":"2-(4-Bromo-2,5-dimethoxyphenyl)ethylamine","IUPAC Name":"2-(4-Bromo-2,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C10H14BrNO2","SMILES":"COC1=CC(Br)=C(OC)C=C1CCN","InChI":"InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3","InChIKey":"YMHOBZXQZVXHBM-UHFFFAOYSA-N","Average Mass":260.131,"Monoisotopic Mass":259.02079}
{"CAS":"131410-48-5","Substance Name":"Gadodiamide","IUPAC Name":"Gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate (non-preferred name)","Molecular Formula":"C16H26GdN5O8","SMILES":"[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O","InChI":"InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3","InChIKey":"HZHFFEYYPYZMNU-UHFFFAOYSA-K","Average Mass":573.66,"Monoisotopic Mass":574.10225}
{"CAS":"13171-18-1","Substance Name":"Hexafluoroisopropyl methyl ether","IUPAC Name":"1,1,1,3,3,3-Hexafluoro-2-methoxypropane","Molecular Formula":"C4H4F6O","SMILES":"COC(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C4H4F6O/c1-11-2(3(5,6)7)4(8,9)10/h2H,1H3","InChIKey":"VNXYDFNVQBICRO-UHFFFAOYSA-N","Average Mass":182.065,"Monoisotopic Mass":182.01663}
{"CAS":"366472-45-9","Substance Name":"7alpha,11beta-Dimethyl-17beta-hydroxyestr-4-en-3-one 17-undecanoate","Molecular Formula":"C31H50O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCCC)[C@@]1(C)C[C@H](C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h19,21-22,25-27,29-30H,5-18,20H2,1-4H3/t21-,22+,25+,26+,27+,29-,30+,31+/m1/s1","InChIKey":"FVICENFBEMJOCE-RTFNQGFNSA-N","Average Mass":470.738,"Monoisotopic Mass":470.37599}
{"CAS":"63333-35-7","Substance Name":"Bromethalin","IUPAC Name":"N-Methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline","Molecular Formula":"C14H7Br3F3N3O4","SMILES":"CN(C1=C(Br)C=C(Br)C=C1Br)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(F)(F)F","InChI":"InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3","InChIKey":"USMZPYXTVKAYST-UHFFFAOYSA-N","Average Mass":577.934,"Monoisotopic Mass":574.79388}
{"CAS":"610-49-1","Substance Name":"1-Aminoanthracene","IUPAC Name":"Anthracen-1-amine","Molecular Formula":"C14H11N","SMILES":"NC1=CC=CC2=CC3=CC=CC=C3C=C12","InChI":"InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2","InChIKey":"YUENFNPLGJCNRB-UHFFFAOYSA-N","Average Mass":193.249,"Monoisotopic Mass":193.08915}
{"CAS":"104-50-7","Substance Name":"4-Hydroxyoctanoic acid lactone","IUPAC Name":"5-Butyloxolan-2-one","Molecular Formula":"C8H14O2","SMILES":"CCCCC1CCC(=O)O1","InChI":"InChI=1/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3","InChIKey":"IPBFYZQJXZJBFQ-UHFFFAOYSA-N","Average Mass":142.198,"Monoisotopic Mass":142.09938}
{"CAS":"19466-47-8","Substance Name":"Stigmastan-3beta-ol","IUPAC Name":"Stigmastan-3beta-ol","Molecular Formula":"C29H52O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C","InChI":"InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24+,25-,26+,27+,28+,29-/m1/s1","InChIKey":"LGJMUZUPVCAVPU-KZXGMYDKSA-N","Average Mass":416.734,"Monoisotopic Mass":416.40182}
{"CAS":"147666-82-8","Substance Name":"(3Z)-3-(3,4-Dihydroxybenzylidene)-7-hydroxy-2-benzofuran-1(3H)-one","Molecular Formula":"C15H10O5","SMILES":"OC1=CC=CC2=C1C(=O)O\\C2=C/C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H/b13-7-","InChIKey":"CFXQRFYFWXTZOJ-QPEQYQDCSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"2616-64-0","Substance Name":"Uridine diphosphate glucuronic acid","IUPAC Name":"(2S,3S,4S,5R,6R)-6-{[{[{[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic \nacid (non-preferred name)","Molecular Formula":"C15H22N2O18P2","SMILES":"O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1","InChIKey":"HDYANYHVCAPMJV-LXQIFKJMSA-N","Average Mass":580.285,"Monoisotopic Mass":580.03429}
{"CAS":"33636-93-0","Substance Name":"Stryker's reagent","IUPAC Name":"Copper--triphenylphosphane (1/1)","Molecular Formula":"C108H90Cu6P6","SMILES":"[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/6C18H15P.6Cu/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;;/h6*1-15H;;;;;;","InChIKey":"KVBHFBAACGHMKE-UHFFFAOYSA-N","Average Mass":1955.027,"Monoisotopic Mass":1950.12441}
{"CAS":"25973-55-1","Substance Name":"2-(2-Hydroxy-3,5-di-tert-pentylphenyl)benzotriazole","IUPAC Name":"2-(2H-Benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol","Molecular Formula":"C22H29N3O","SMILES":"CCC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C(=C1)C(C)(C)CC","InChI":"InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3","InChIKey":"ZMWRRFHBXARRRT-UHFFFAOYSA-N","Average Mass":351.494,"Monoisotopic Mass":351.23106}
{"CAS":"10457-99-5","Substance Name":"3-Dehydrocarnitine","IUPAC Name":"3-Oxo-4-(trimethylazaniumyl)butanoate","Molecular Formula":"C7H13NO3","SMILES":"C[N+](C)(C)CC(=O)CC([O-])=O","InChI":"InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3","InChIKey":"YNOWULSFLVIUDH-UHFFFAOYSA-N","Average Mass":159.185,"Monoisotopic Mass":159.08954}
{"CAS":"65556-19-6","Substance Name":"3-Hydroxyestran-17-one","IUPAC Name":"3-Hydroxyestran-17-one","Molecular Formula":"C18H28O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(O)CC3CC[C@@]21[H]","InChI":"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11?,12?,13-,14+,15+,16-,18-/m0/s1","InChIKey":"UOUIARGWRPHDBX-AWLYHSJUSA-N","Average Mass":276.42,"Monoisotopic Mass":276.20893}
{"CAS":"6061-13-8","Substance Name":"L-threo-3-Methylaspartate","Molecular Formula":"C5H9NO4","SMILES":"C[C@@H]([C@H](N)C(O)=O)C(O)=O","InChI":"InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1","InChIKey":"LXRUAYBIUSUULX-HRFVKAFMSA-N","Average Mass":147.13,"Monoisotopic Mass":147.05316}
{"CAS":"679-90-3","Substance Name":"2-Bromo-1,1,2-trifluoro-1-methoxyethane","IUPAC Name":"2-Bromo-1,1,2-trifluoro-1-methoxyethane","Molecular Formula":"C3H4BrF3O","SMILES":"COC(F)(F)C(F)Br","InChI":"InChI=1/C3H4BrF3O/c1-8-3(6,7)2(4)5/h2H,1H3","InChIKey":"YOQYDUAUSFAUER-UHFFFAOYSA-N","Average Mass":192.963,"Monoisotopic Mass":191.93976}
{"CAS":"17796-82-6","Substance Name":"N-(Cyclohexylthio)phthalimide","IUPAC Name":"2-(Cyclohexylsulfanyl)-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C14H15NO2S","SMILES":"O=C1N(SC2CCCCC2)C(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2","InChIKey":"UEZWYKZHXASYJN-UHFFFAOYSA-N","Average Mass":261.34,"Monoisotopic Mass":261.08235}
{"CAS":"21651-62-7","Substance Name":"Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aS,7S,7aR)-","IUPAC Name":"(4aS,7S,7aR)-4,7-Dimethyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1(4aH)-one","Molecular Formula":"C10H14O2","SMILES":"C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C","InChI":"InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1","InChIKey":"ZDKZHVNKFOXMND-NBEYISGCSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"1746-13-0","Substance Name":"Allyl phenyl ether","IUPAC Name":"[(Prop-2-en-1-yl)oxy]benzene","Molecular Formula":"C9H10O","SMILES":"C=CCOC1=CC=CC=C1","InChI":"InChI=1S/C9H10O/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2","InChIKey":"POSICDHOUBKJKP-UHFFFAOYSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"873697-71-3","Substance Name":"Methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate","Molecular Formula":"C20H24FN5O3","SMILES":"COC(=O)N1CCN(CC2=CC=CC(NC(=O)NC3=CN=C(C)C=C3)=C2F)CC1","InChI":"InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)","InChIKey":"RFUBTTPMWSKEIW-UHFFFAOYSA-N","Average Mass":401.442,"Monoisotopic Mass":401.18632}
{"CAS":"1863-63-4","Substance Name":"Ammonium benzoate","IUPAC Name":"Ammonium benzoate","Molecular Formula":"C7H9NO2","SMILES":"[NH4+].[O-]C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3","InChIKey":"VWSRWGFGAAKTQG-UHFFFAOYSA-N","Average Mass":139.154,"Monoisotopic Mass":139.06333}
{"CAS":"80-92-2","Substance Name":"Pregnandiol","IUPAC Name":"(17xi,20S)-5beta-Pregnane-3beta,20-diol","Molecular Formula":"C21H36O2","SMILES":"[H][C@@]12CCC([C@H](C)O)[C@@]1(C)CC[C@H]1[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15-,16-,17?,18-,19-,20-,21+/m0/s1","InChIKey":"YWYQTGBBEZQBGO-GQPHTUMSSA-N","Average Mass":320.517,"Monoisotopic Mass":320.27153}
{"CAS":"12033-62-4","Substance Name":"Tantalum nitride (TaN)","IUPAC Name":"Nitridotantalum","Molecular Formula":"NTa","SMILES":"N#[Ta]","InChI":"InChI=1S/N.Ta","InChIKey":"MZLGASXMSKOWSE-UHFFFAOYSA-N","Average Mass":194.955,"Monoisotopic Mass":194.95107}
{"CAS":"9004-99-3","Substance Name":"Polyethylene glycol monostearate","Molecular Formula":"(C2H4O)nC18H36O2","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OCCO |lp:18:2,19:2,22:2,Sg:n:19,20,21::ht|","InChI":"InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3"}
{"CAS":"128-09-6","Substance Name":"N-Chlorosuccinimide","IUPAC Name":"1-Chloropyrrolidine-2,5-dione","Molecular Formula":"C4H4ClNO2","SMILES":"ClN1C(=O)CCC1=O","InChI":"InChI=1S/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2","InChIKey":"JRNVZBWKYDBUCA-UHFFFAOYSA-N","Average Mass":133.53,"Monoisotopic Mass":132.99306}
{"CAS":"486-89-5","Substance Name":"3,4,5,6-Tetradehydrospartein-2-one","IUPAC Name":"7alpha-11,12,13,14-Tetradehydrospartein-15-one","Molecular Formula":"C15H20N2O","SMILES":"[H][C@]12CN3CCCC[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2","InChI":"InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1","InChIKey":"FQEQMASDZFXSJI-YNEHKIRRSA-N","Average Mass":244.338,"Monoisotopic Mass":244.15756}
{"CAS":"12125-21-2","Substance Name":"Copper hydroxide","Molecular Formula":"CuHO","SMILES":"[OH-].[Cu+]","InChI":"InChI=1S/Cu.H2O/h;1H2/q+1;/p-1","InChIKey":"ZMHWUUMELDFBCZ-UHFFFAOYSA-M","Average Mass":80.553,"Monoisotopic Mass":79.93234}
{"CAS":"2343-89-7","Substance Name":"methyl 2-fluoroacrylate","IUPAC Name":"Methyl 2-fluoroprop-2-enoate","Molecular Formula":"C4H5FO2","SMILES":"COC(=O)C(F)=C","InChI":"InChI=1S/C4H5FO2/c1-3(5)4(6)7-2/h1H2,2H3","InChIKey":"ZTZJVAOTIOAZGZ-UHFFFAOYSA-N","Average Mass":104.08,"Monoisotopic Mass":104.02736}
{"CAS":"10361-82-7","Substance Name":"Samarium chloride","IUPAC Name":"Samarium(3+) trichloride","Molecular Formula":"Cl3Sm","SMILES":"Cl[Sm](Cl)Cl","InChI":"InChI=1S/3ClH.Sm/h3*1H;/q;;;+3/p-3","InChIKey":"BHXBZLPMVFUQBQ-UHFFFAOYSA-K","Average Mass":256.71,"Monoisotopic Mass":256.8263}
{"CAS":"63590-64-7","Substance Name":"Terazosin","IUPAC Name":"[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](oxolan-2-yl)methanone","Molecular Formula":"C19H25N5O4","SMILES":"COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1","InChI":"InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)","InChIKey":"VCKUSRYTPJJLNI-UHFFFAOYSA-N","Average Mass":387.44,"Monoisotopic Mass":387.19065}
{"CAS":"6443-50-1","Substance Name":"Xylamidine","IUPAC Name":"N-[2-(3-Methoxyphenoxy)propyl](3-methylphenyl)ethanimidamide","Molecular Formula":"C19H24N2O2","SMILES":"COC1=CC=CC(OC(C)CNC(=N)CC2=CC=CC(C)=C2)=C1","InChI":"InChI=1/C19H24N2O2/c1-14-6-4-7-16(10-14)11-19(20)21-13-15(2)23-18-9-5-8-17(12-18)22-3/h4-10,12,15H,11,13H2,1-3H3,(H2,20,21)","InChIKey":"JRYTUFKIORWTNI-UHFFFAOYSA-N","Average Mass":312.413,"Monoisotopic Mass":312.18378}
{"CAS":"99486-49-4","Substance Name":"Myrotoxin B","Molecular Formula":"C29H34O11","SMILES":"[H][C@]12C[C@@]3([H])OC(=O)C=CCC=C4OCC[C@@]5(O[C@@H]5C(=O)OC[C@@]5(C[C@H](OC(C)=O)C(C)=C[C@@]5([H])O1)[C@]3(C)[C@]21CO1)[C@H]4O","InChI":"InChI=1S/C29H34O11/c1-15-10-20-27(12-18(15)37-16(2)30)13-35-25(33)24-28(40-24)8-9-34-17(23(28)32)6-4-5-7-22(31)39-19-11-21(38-20)29(14-36-29)26(19,27)3/h5-7,10,18-21,23-24,32H,4,8-9,11-14H2,1-3H3/t18-,19+,20+,21+,23-,24+,26+,27+,28+,29-/m0/s1","InChIKey":"BDPRKFBFVAVFJK-MOPCMWSBSA-N","Average Mass":558.58,"Monoisotopic Mass":558.21011}
{"CAS":"306-95-6","Substance Name":"Perfluoro-2-methyldecalin","IUPAC Name":"1,1,2,2,3,3,4,4,4a,5,5,6,6,7,8,8,8a-Heptadecafluoro-7-(trifluoromethyl)decahydronaphthalene","Molecular Formula":"C11F20","SMILES":"FC(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F","InChI":"InChI=1S/C11F20/c12-1-2(13,7(21,22)10(27,28)9(25,26)6(1,19)20)5(17,18)8(23,24)3(14,4(1,15)16)11(29,30)31","InChIKey":"DVPQLHWKBCBNDB-UHFFFAOYSA-N","Average Mass":512.089,"Monoisotopic Mass":511.96806}
{"CAS":"1921-70-6","Substance Name":"Norphytane","IUPAC Name":"2,6,10,14-Tetramethylpentadecane","Molecular Formula":"C19H40","SMILES":"CC(C)CCCC(C)CCCC(C)CCCC(C)C","InChI":"InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3","InChIKey":"XOJVVFBFDXDTEG-UHFFFAOYSA-N","Average Mass":268.529,"Monoisotopic Mass":268.313}
{"CAS":"25167-80-0","Substance Name":"Chlorophenol","Molecular Formula":"C6H5ClO","SMILES":"OC1=CC=CC=C1.Cl* |c:3,5,t:1,lp:0:2,7:3,m:8:2.3.4.5.6|","Average Mass":128.56,"Monoisotopic Mass":128.00289}
{"CAS":"25546-65-0","Substance Name":"Ribostamycin","IUPAC Name":"(1R,2R,3S,4R,6S)-4,6-Diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside","Molecular Formula":"C17H34N4O10","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@@]2([H])O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1","InChIKey":"NSKGQURZWSPSBC-VVPCINPTSA-N","Average Mass":454.477,"Monoisotopic Mass":454.22749}
{"CAS":"121-46-0","Substance Name":"2,5-Norbornadiene","IUPAC Name":"Bicyclo[2.2.1]hepta-2,5-diene","Molecular Formula":"C7H8","SMILES":"C1C2C=CC1C=C2","InChI":"InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2","InChIKey":"SJYNFBVQFBRSIB-UHFFFAOYSA-N","Average Mass":92.141,"Monoisotopic Mass":92.0626}
{"CAS":"554-62-1","Substance Name":"Phytosphingosine","IUPAC Name":"(2S,3S,4R)-2-Aminooctadecane-1,3,4-triol","Molecular Formula":"C18H39NO3","SMILES":"CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO","InChI":"InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1","InChIKey":"AERBNCYCJBRYDG-KSZLIROESA-N","Average Mass":317.514,"Monoisotopic Mass":317.29299}
{"CAS":"66-27-3","Substance Name":"Methyl methanesulfonate","IUPAC Name":"Methyl methanesulfonate","Molecular Formula":"C2H6O3S","SMILES":"COS(C)(=O)=O","InChI":"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","InChIKey":"MBABOKRGFJTBAE-UHFFFAOYSA-N","Average Mass":110.13,"Monoisotopic Mass":110.00377}
{"CAS":"2051-90-3","Substance Name":"Benzene, 1,1'-(dichloromethylene)bis-","IUPAC Name":"1,1'-(Dichloromethylene)dibenzene","Molecular Formula":"C13H10Cl2","SMILES":"ClC(Cl)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H10Cl2/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","InChIKey":"OPTDDWCXQQYKGU-UHFFFAOYSA-N","Average Mass":237.12,"Monoisotopic Mass":236.01596}
{"CAS":"37208-05-2","Substance Name":"Capsidiol","IUPAC Name":"(1R,3R,4S,4aR,6R)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol","Molecular Formula":"C15H24O2","SMILES":"C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C","InChI":"InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1","InChIKey":"BXXSHQYDJWZXPB-OKNSCYNVSA-N","Average Mass":236.355,"Monoisotopic Mass":236.17763}
{"CAS":"133099-04-4","Substance Name":"Darifenacin","IUPAC Name":"2-{(3S)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide","Molecular Formula":"C28H30N2O2","SMILES":"NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1","InChIKey":"HXGBXQDTNZMWGS-RUZDIDTESA-N","Average Mass":426.56,"Monoisotopic Mass":426.23073}
{"CAS":"70458-92-3","Substance Name":"Pefloxacin","IUPAC Name":"1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C17H20FN3O3","SMILES":"CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(C)CC1)C(F)=C2","InChI":"InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)","InChIKey":"FHFYDNQZQSQIAI-UHFFFAOYSA-N","Average Mass":333.363,"Monoisotopic Mass":333.14887}
{"CAS":"60640-59-7","Substance Name":"1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one","Molecular Formula":"C23H40O4","SMILES":"CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)CC(O)COC(C)=O","InChI":"InChI=1/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-","InChIKey":"IBDVBNUJEGRVQN-NQLNTKRDNA-N","Average Mass":380.569,"Monoisotopic Mass":380.29266}
{"CAS":"480-39-7","Substance Name":"Pinocembrin","IUPAC Name":"(2S)-5,7-Dihydroxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O4","SMILES":"OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1","InChIKey":"URFCJEUYXNAHFI-ZDUSSCGKSA-N","Average Mass":256.257,"Monoisotopic Mass":256.07356}
{"CAS":"88-14-2","Substance Name":"2-Furancarboxylic acid","IUPAC Name":"Furan-2-carboxylic acid","Molecular Formula":"C5H4O3","SMILES":"OC(=O)C1=CC=CO1","InChI":"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","InChIKey":"SMNDYUVBFMFKNZ-UHFFFAOYSA-N","Average Mass":112.084,"Monoisotopic Mass":112.01604}
{"CAS":"12190-79-3","Substance Name":"Cobalt lithium oxide (CoLiO2)","IUPAC Name":"Cobalt(3+) lithium oxide (1/1/2)","Molecular Formula":"CoLiO2","SMILES":"[Li+].[O--].[O--].[Co+3]","InChI":"InChI=1S/Co.Li.2O/q+3;+1;2*-2","InChIKey":"LSZLYXRYFZOJRA-UHFFFAOYSA-N","Average Mass":97.87,"Monoisotopic Mass":97.93903}
{"CAS":"540-59-0","Substance Name":"1,2-Dichloroethylene","IUPAC Name":"1,2-Dichloroethene","Molecular Formula":"C2H2Cl2","SMILES":"ClC=CCl","InChI":"InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H","InChIKey":"KFUSEUYYWQURPO-UHFFFAOYSA-N","Average Mass":96.94,"Monoisotopic Mass":95.95336}
{"CAS":"690270-29-2","Substance Name":"Balapiravir","IUPAC Name":"(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-2-azido-2-{[(2-methylpropanoyl)oxy]methyl}oxolane-3,4-diyl bis(2-methylpropanoate) (non-preferred name)","Molecular Formula":"C21H30N6O8","SMILES":"CC(C)C(=O)OC[C@]1(O[C@H]([C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)N1C=CC(N)=NC1=O)N=[N+]=[N-]","InChI":"InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1","InChIKey":"VKXWOLCNTHXCLF-DXEZIKHYSA-N","Average Mass":494.505,"Monoisotopic Mass":494.21251}
{"CAS":"18542-37-5","Substance Name":"Vernolepin","IUPAC Name":"(3aR,4S,5aR,9aR,9bR)-5a-Ethenyl-4-hydroxy-3,9-dimethylideneoctahydro-2H-furo[2,3-f][2]benzopyran-2,8(3H)-dione","Molecular Formula":"C15H16O5","SMILES":"O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C","InChI":"InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1","InChIKey":"IFYQXAXVZGMFNW-MVIRXUPPSA-N","Average Mass":276.288,"Monoisotopic Mass":276.09977}
{"CAS":"133454-47-4","Substance Name":"Iloperidone","IUPAC Name":"1-(4-{3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one","Molecular Formula":"C24H27FN2O4","SMILES":"COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O","InChI":"InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3","InChIKey":"XMXHEBAFVSFQEX-UHFFFAOYSA-N","Average Mass":426.488,"Monoisotopic Mass":426.19549}
{"CAS":"630116-49-3","Substance Name":"A-412997","IUPAC Name":"N-(3-Methylphenyl)-2-[4-(pyridin-2-yl)piperidin-1-yl]acetamide","Molecular Formula":"C19H23N3O","SMILES":"CC1=CC(NC(=O)CN2CCC(CC2)C2=CC=CC=N2)=CC=C1","InChI":"InChI=1S/C19H23N3O/c1-15-5-4-6-17(13-15)21-19(23)14-22-11-8-16(9-12-22)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,21,23)","InChIKey":"JFCDMGGMCUKHST-UHFFFAOYSA-N","Average Mass":309.413,"Monoisotopic Mass":309.18411}
{"CAS":"13824-96-9","Substance Name":"Sodium hypobromite","IUPAC Name":"Sodium hypobromite","Molecular Formula":"BrNaO","SMILES":"[Na+].[O-]Br","InChI":"InChI=1S/BrO.Na/c1-2;/q-1;+1","InChIKey":"CRWJEUDFKNYSBX-UHFFFAOYSA-N","Average Mass":118.893,"Monoisotopic Mass":117.90302}
{"CAS":"1345973-49-0","Substance Name":"AB-001","IUPAC Name":"(Adamantan-1-yl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C24H31NO","SMILES":"[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)C1=CN(CCCCC)C2=CC=CC=C12","InChI":"InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3","InChIKey":"SHWDYCMMUPPWQM-UHFFFAOYSA-N","Average Mass":349.518,"Monoisotopic Mass":349.24057}
{"CAS":"867160-71-2","Substance Name":"Linsitinib","IUPAC Name":"(1s,3s)-3-[8-Amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol","Molecular Formula":"C26H23N5O","SMILES":"C[C@@]1(O)C[C@@H](C1)C1=NC(=C2N1C=CN=C2N)C1=CC=C2C=CC(=NC2=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+","InChIKey":"PKCDDUHJAFVJJB-VLZXCDOPSA-N","Average Mass":421.504,"Monoisotopic Mass":421.19026}
{"CAS":"1034-01-1","Substance Name":"Octyl gallate","IUPAC Name":"Octyl 3,4,5-trihydroxybenzoate","Molecular Formula":"C15H22O5","SMILES":"CCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3","InChIKey":"NRPKURNSADTHLJ-UHFFFAOYSA-N","Average Mass":282.336,"Monoisotopic Mass":282.14672}
{"CAS":"12142-77-7","Substance Name":"Dilithium oxide","IUPAC Name":"Dilithium oxide","Molecular Formula":"Li2O","SMILES":"[Li+].[Li+].[O--]","InChI":"InChI=1S/2Li.O/q2*+1;-2","InChIKey":"FUJCRWPEOMXPAD-UHFFFAOYSA-N","Average Mass":29.88,"Monoisotopic Mass":30.02692}
{"CAS":"NOCAS_1045607","Substance Name":"Tazopsine","Molecular Formula":"C18H23NO6","SMILES":"[H][C@@]12NCC[C@]3(C[C@H](O)[C@H](O)C(OC)=C13)C1=C(C=CC(OC)=C1O)[C@H]2O","InChI":"InChI=1S/C18H23NO6/c1-24-10-4-3-8-11(16(10)23)18-5-6-19-13(14(8)21)12(18)17(25-2)15(22)9(20)7-18/h3-4,9,13-15,19-23H,5-7H2,1-2H3/t9-,13+,14+,15-,18-/m0/s1","InChIKey":"CQFMGBHPLGTYRE-ZERSTCQWSA-N","Average Mass":349.383,"Monoisotopic Mass":349.15254}
{"CAS":"15180-02-6","Substance Name":"Amfonelic acid","IUPAC Name":"7-Benzyl-1-ethyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid","Molecular Formula":"C18H16N2O3","SMILES":"CCN1C=C(C(O)=O)C(=O)C2=C1N=C(CC1=CC=CC=C1)C=C2","InChI":"InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)","InChIKey":"WHHHJDGNBVQNAU-UHFFFAOYSA-N","Average Mass":308.337,"Monoisotopic Mass":308.11609}
{"CAS":"6273-99-0","Substance Name":"Phenylmercuric borate","IUPAC Name":"[mu-Borato(2-)-kappaO:kappaO'](diphenyl)dimercury","Molecular Formula":"C12H11BHg2O3","SMILES":"OB(O[Hg]C1=CC=CC=C1)O[Hg]C1=CC=CC=C1","InChI":"InChI=1S/2C6H5.BHO3.2Hg/c2*1-2-4-6-5-3-1;2-1(3)4;;/h2*1-5H;2H;;/q;;-2;2*+1","InChIKey":"HCIUVGKUNYOVBM-UHFFFAOYSA-N","Average Mass":615.21,"Monoisotopic Mass":618.02141}
{"CAS":"13813-76-8","Substance Name":"Yttrium aluminium borate"}
{"CAS":"42471-28-3","Substance Name":"Nimustine","IUPAC Name":"N'-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea","Molecular Formula":"C9H13ClN6O2","SMILES":"CC1=NC=C(CNC(=O)N(CCCl)N=O)C(N)=N1","InChI":"InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)","InChIKey":"VFEDRRNHLBGPNN-UHFFFAOYSA-N","Average Mass":272.69,"Monoisotopic Mass":272.07885}
{"CAS":"109971-63-3","Substance Name":"Combretastatin A-1","Molecular Formula":"C18H20O6","SMILES":"COC1=CC=C(\\C=C/C2=CC(OC)=C(OC)C(OC)=C2)C(O)=C1O","InChI":"InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5-","InChIKey":"YUSYSJSHVJULID-WAYWQWQTSA-N","Average Mass":332.352,"Monoisotopic Mass":332.12599}
{"CAS":"NOCAS_1045500","Substance Name":"Gymnochrome E","Molecular Formula":"C36H26Br2O10","SMILES":"CCC[C@@H](O)CC1=C2C3=C(C[C@H](C)O)C(Br)=C(O)C4=C3C3=C5C6=C(C(O)=CC(O)=C6C6=C3C(=C(O)C=C6O)C4=O)C(=O)C(C(O)=C1Br)=C25","InChI":"InChI=1S/C36H26Br2O10/c1-3-4-10(40)6-12-18-17-11(5-9(2)39)31(37)35(47)29-23(17)27-25-19(13(41)7-15(43)21(25)33(29)45)20-14(42)8-16(44)22-26(20)28(27)24(18)30(34(22)46)36(48)32(12)38/h7-10,39-44,47-48H,3-6H2,1-2H3/t9-,10+/m0/s1","InChIKey":"FQXGDTNOEQJUMM-VHSXEESVSA-N","Average Mass":778.402,"Monoisotopic Mass":775.98927}
{"CAS":"15170-57-7","Substance Name":"Platinum acetylacetonate","IUPAC Name":"Bis(pentane-2,4-dionato-kappa~2~O~2~,O~4~)platinum","Molecular Formula":"C10H14O4Pt","SMILES":"[Pt++].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/2C5H7O2.Pt/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2","InChIKey":"TUOYDQBYTHSWNN-UHFFFAOYSA-N","Average Mass":393.302,"Monoisotopic Mass":393.054}
{"CAS":"105-30-6","Substance Name":"2-Methyl-1-pentanol","IUPAC Name":"2-Methylpentan-1-ol","Molecular Formula":"C6H14O","SMILES":"CCCC(C)CO","InChI":"InChI=1/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3","InChIKey":"PFNHSEQQEPMLNI-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"60-87-7","Substance Name":"Promethazine","IUPAC Name":"N,N-Dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine","Molecular Formula":"C17H20N2S","SMILES":"CC(CN1C2=C(SC3=C1C=CC=C3)C=CC=C2)N(C)C","InChI":"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3","InChIKey":"PWWVAXIEGOYWEE-UHFFFAOYSA-N","Average Mass":284.42,"Monoisotopic Mass":284.13472}
{"CAS":"37751-39-6","Substance Name":"10-(3-Chlorophenyl)-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol","IUPAC Name":"10-(3-Chlorophenyl)-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol","Molecular Formula":"C17H15ClN2O","SMILES":"OC1(C2=NCCCN2C2=CC=CC=C12)C1=CC(Cl)=CC=C1","InChI":"InChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)14-7-1-2-8-15(14)20-10-4-9-19-16(17)20/h1-3,5-8,11,21H,4,9-10H2","InChIKey":"VKQDZNZTPGLGFD-UHFFFAOYSA-N","Average Mass":298.77,"Monoisotopic Mass":298.08729}
{"CAS":"814-95-9","Substance Name":"Ethanedioic acid, strontium salt (1:1)","IUPAC Name":"Strontium ethanedioate","Molecular Formula":"C2O4Sr","SMILES":"[Sr++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Sr/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"KQAGKTURZUKUCH-UHFFFAOYSA-L","Average Mass":175.64,"Monoisotopic Mass":175.88527}
{"CAS":"96604-21-6","Substance Name":"Ocinaplon","IUPAC Name":"(Pyridin-2-yl)[7-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone","Molecular Formula":"C17H11N5O","SMILES":"O=C(C1=C2N=CC=C(N2N=C1)C1=CC=NC=C1)C1=CC=CC=N1","InChI":"InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H","InChIKey":"OQJFBUOFGHPMSR-UHFFFAOYSA-N","Average Mass":301.309,"Monoisotopic Mass":301.09636}
{"CAS":"7782-40-3","Substance Name":"Diamond"}
{"CAS":"872365-14-5","Substance Name":"Fevipiprant","Molecular Formula":"C19H17F3N2O4S","SMILES":"CC1=C(CC(O)=O)C2=CC=CN=C2N1CC1=CC=C(C=C1C(F)(F)F)S(C)(=O)=O","InChI":"InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)","InChIKey":"GFPPXZDRVCSVNR-UHFFFAOYSA-N","Average Mass":426.41,"Monoisotopic Mass":426.08611}
{"CAS":"12071-15-7","Substance Name":"Lanthanum carbide","Molecular Formula":"C2La","SMILES":"[La]C#[C]","InChI":"InChI=1S/C2.La/c1-2;","InChIKey":"LKLDOVIYLRNFMG-UHFFFAOYSA-N","Average Mass":162.927,"Monoisotopic Mass":162.90636}
{"CAS":"21715-46-8","Substance Name":"Etifoxine","IUPAC Name":"6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine","Molecular Formula":"C17H17ClN2O","SMILES":"CCNC1=NC2=CC=C(Cl)C=C2C(C)(O1)C1=CC=CC=C1","InChI":"InChI=1/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)","InChIKey":"IBYCYJFUEJQSMK-UHFFFAOYSA-N","Average Mass":300.79,"Monoisotopic Mass":300.10294}
{"CAS":"59-41-6","Substance Name":"Bretylium","IUPAC Name":"N-[(2-Bromophenyl)methyl]-N,N-dimethylethanaminium","Molecular Formula":"C11H17BrN","SMILES":"CC[N+](C)(C)CC1=C(Br)C=CC=C1","InChI":"InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1","InChIKey":"AAQOQKQBGPPFNS-UHFFFAOYSA-N","Average Mass":243.167,"Monoisotopic Mass":242.05389}
{"CAS":"15053-99-3","Substance Name":"Pipethiaden","IUPAC Name":"1-Methyl-4-(thieno[2,3-c][2]benzothiepin-4(9H)-ylidene)piperidine","Molecular Formula":"C18H19NS2","SMILES":"CN1CCC(CC1)=C1C2=C(SC=C2)SCC2=CC=CC=C12","InChI":"InChI=1S/C18H19NS2/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18/h2-5,8,11H,6-7,9-10,12H2,1H3","InChIKey":"VZWWTHTUQTYAGH-UHFFFAOYSA-N","Average Mass":313.48,"Monoisotopic Mass":313.09589}
{"CAS":"35943-35-2","Substance Name":"Tricirbine","IUPAC Name":"5-Methyl-1-beta-D-ribofuranosyl-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine","Molecular Formula":"C13H16N6O4","SMILES":"CN1N=C(N)C2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C3=C2C1=NC=N3","InChI":"InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1","InChIKey":"HOGVTUZUJGHKPL-HTVVRFAVSA-N","Average Mass":320.309,"Monoisotopic Mass":320.1233}
{"CAS":"75-12-7","Substance Name":"Formamide","IUPAC Name":"Formamide","Molecular Formula":"CH3NO","SMILES":"NC=O","InChI":"InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)","InChIKey":"ZHNUHDYFZUAESO-UHFFFAOYSA-N","Average Mass":45.041,"Monoisotopic Mass":45.02146}
{"CAS":"103827-16-3","Substance Name":"6-[[2-(1H-Imidazol-5-yl)ethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide","IUPAC Name":"6-{[2-(1H-Imidazol-5-yl)ethyl]amino}-N-[4-(trifluoromethyl)phenyl]heptanamide","Molecular Formula":"C19H25F3N4O","SMILES":"CC(CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCCC1=CN=CN1","InChI":"InChI=1/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)","InChIKey":"PMKJGGBYYNEYPA-UHFFFAOYSA-N","Average Mass":382.431,"Monoisotopic Mass":382.19805}
{"CAS":"67-81-2","Substance Name":"Penmesterol [INN:DCF]","IUPAC Name":"3-(Cyclopentyloxy)-17alpha-methylandrosta-3,5-dien-17beta-ol","Molecular Formula":"C25H38O2","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)OC1CCCC1","InChI":"InChI=1S/C25H38O2/c1-23-13-10-19(27-18-6-4-5-7-18)16-17(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h8,16,18,20-22,26H,4-7,9-15H2,1-3H3/t20-,21+,22+,23+,24+,25+/m1/s1","InChIKey":"ZUBDXGHKAAMAAA-RFXJPFPRSA-N","Average Mass":370.577,"Monoisotopic Mass":370.28718}
{"CAS":"63-37-6","Substance Name":"5'-Cytidylic acid","IUPAC Name":"5'-Cytidylic acid","Molecular Formula":"C9H14N3O8P","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","InChIKey":"IERHLVCPSMICTF-XVFCMESISA-N","Average Mass":323.198,"Monoisotopic Mass":323.05185}
{"CAS":"16636-96-7","Substance Name":"Di-tert-butylzinc","IUPAC Name":"Zinc bis(2-methylpropan-2-ide)","Molecular Formula":"C8H18Zn","SMILES":"[Zn++].C[C-](C)C.C[C-](C)C","InChI":"InChI=1S/2C4H9.Zn/c2*1-4(2)3;/h2*1-3H3;/q2*-1;+2","InChIKey":"BYYXHWABFVUKLO-UHFFFAOYSA-N","Average Mass":179.61,"Monoisotopic Mass":178.06999}
{"CAS":"16919-19-0","Substance Name":"Ammonium hexafluorosilicate","IUPAC Name":"Bisammonium hexafluoridosilicate(2-)","Molecular Formula":"F6H8N2Si","SMILES":"[NH4+].[NH4+].F[Si--](F)(F)(F)(F)F","InChI":"InChI=1S/F6Si.2H3N/c1-7(2,3,4,5)6;;/h;2*1H3/q-2;;/p+2","InChIKey":"ITHIMUMYFVCXSL-UHFFFAOYSA-P","Average Mass":178.153,"Monoisotopic Mass":178.03609}
{"CAS":"1609067-35-7","Substance Name":"[8-(Dimethylcarbamoyloxy)-4-oxo-2-phenylchromen-7-yl] N,N-dimethylcarbamate","Molecular Formula":"C21H20N2O6","SMILES":"CN(C)C(=O)OC1=CC=C2C(=O)C=C(OC2=C1OC(=O)N(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C21H20N2O6/c1-22(2)20(25)28-16-11-10-14-15(24)12-17(13-8-6-5-7-9-13)27-18(14)19(16)29-21(26)23(3)4/h5-12H,1-4H3","InChIKey":"KHUMQRAGNPGBIE-UHFFFAOYSA-N","Average Mass":396.399,"Monoisotopic Mass":396.13214}
{"CAS":"86393-37-5","Substance Name":"Amifloxacin","IUPAC Name":"6-Fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C16H19FN4O3","SMILES":"CNN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1","InChI":"InChI=1S/C16H19FN4O3/c1-18-21-9-11(16(23)24)15(22)10-7-12(17)14(8-13(10)21)20-5-3-19(2)4-6-20/h7-9,18H,3-6H2,1-2H3,(H,23,24)","InChIKey":"RUXPNBWPIRDVTH-UHFFFAOYSA-N","Average Mass":334.351,"Monoisotopic Mass":334.14412}
{"CAS":"579-75-9","Substance Name":"Benzoic acid, 2-methoxy-","IUPAC Name":"2-Methoxybenzoic acid","Molecular Formula":"C8H8O3","SMILES":"COC1=CC=CC=C1C(O)=O","InChI":"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)","InChIKey":"ILUJQPXNXACGAN-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"13813-40-6","Substance Name":"Terbium iodide (TbI3)","IUPAC Name":"Terbium(3+) triiodide","Molecular Formula":"I3Tb","SMILES":"I[Tb](I)I","InChI":"InChI=1S/3HI.Tb/h3*1H;/q;;;+3/p-3","InChIKey":"OJXRJPFRTRETRN-UHFFFAOYSA-K","Average Mass":539.63876,"Monoisotopic Mass":539.63876}
{"CAS":"977-96-8","Substance Name":"1,1'-Diethyl-2,2'-cyanine iodide","IUPAC Name":"1-Ethyl-2-[(1-ethylquinolin-2(1H)-ylidene)methyl]quinolin-1-ium iodide","Molecular Formula":"C23H23IN2","SMILES":"[I-].CCN1C(=CC2=[N+](CC)C3=C(C=CC=C3)C=C2)C=CC2=CC=CC=C12","InChI":"InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1","InChIKey":"GMYRVMSXMHEDTL-UHFFFAOYSA-M","Average Mass":454.355,"Monoisotopic Mass":454.09059}
{"CAS":"7138-40-1","Substance Name":"Heptacosanoic acid","IUPAC Name":"Heptacosanoic acid","Molecular Formula":"C27H54O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)","InChIKey":"VXZBFBRLRNDJCS-UHFFFAOYSA-N","Average Mass":410.727,"Monoisotopic Mass":410.41238}
{"CAS":"4098-98-0","Substance Name":"Tetrakis(trimethylsilyl)silane","IUPAC Name":"1,1,1,3,3,3-Hexamethyl-2,2-bis(trimethylsilyl)trisilane","Molecular Formula":"C12H36Si5","SMILES":"C[Si](C)(C)[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C","InChI":"InChI=1S/C12H36Si5/c1-13(2,3)17(14(4,5)6,15(7,8)9)16(10,11)12/h1-12H3","InChIKey":"BOJSDHZZKKYWAS-UHFFFAOYSA-N","Average Mass":320.845,"Monoisotopic Mass":320.16633}
{"CAS":"12056-07-4","Substance Name":"Indium(III) selenide","IUPAC Name":"Indium selenide (2/3)","Molecular Formula":"In2Se3","SMILES":"[Se--].[Se--].[Se--].[In+3].[In+3]","InChI":"InChI=1S/2In.3Se/q2*+3;3*-2","InChIKey":"AKUCEXGLFUSJCD-UHFFFAOYSA-N","Average Mass":466.549,"Monoisotopic Mass":469.55732}
{"CAS":"108-67-8","Substance Name":"1,3,5-Trimethylbenzene","IUPAC Name":"1,3,5-Trimethylbenzene","Molecular Formula":"C9H12","SMILES":"CC1=CC(C)=CC(C)=C1","InChI":"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3","InChIKey":"AUHZEENZYGFFBQ-UHFFFAOYSA-N","Average Mass":120.195,"Monoisotopic Mass":120.0939}
{"CAS":"21178-57-4","Substance Name":"10,11-Dehydrocurvularin","IUPAC Name":"(4S,8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione","Molecular Formula":"C16H18O5","SMILES":"C[C@H]1CCC\\C=C\\C(=O)C2=C(CC(=O)O1)C=C(O)C=C2O","InChI":"InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+/t10-/m0/s1","InChIKey":"AVIRMQMUBGNCKS-RWCYGVJQSA-N","Average Mass":290.315,"Monoisotopic Mass":290.11542}
{"CAS":"75946-94-0","Substance Name":"Chloroethylnorapomorphine","IUPAC Name":"(6aR)-6-(2-Chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol","Molecular Formula":"C18H18ClNO2","SMILES":"OC1=C(O)C2=C(C[C@H]3N(CCCl)CCC4=CC=CC2=C34)C=C1","InChI":"InChI=1S/C18H18ClNO2/c19-7-9-20-8-6-11-2-1-3-13-16(11)14(20)10-12-4-5-15(21)18(22)17(12)13/h1-5,14,21-22H,6-10H2/t14-/m1/s1","InChIKey":"RMKWDBUEXHJPRZ-CQSZACIVSA-N","Average Mass":315.8,"Monoisotopic Mass":315.10261}
{"CAS":"18583-60-3","Substance Name":"(T-4)-Potassium Hydrotris(1H-pyrazolato-kappaN1)-borate(1-) potassium (1:1)","IUPAC Name":"Potassium hydridotri(1H-pyrazol-1-yl)borate(1-)","Molecular Formula":"C9H10BKN6","SMILES":"[K+].C1=CN(N=C1)[BH-](N1C=CC=N1)N1C=CC=N1","InChI":"InChI=1S/C9H10BN6.K/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-10H;/q-1;+1","InChIKey":"IBNGZWIUPDMZMG-UHFFFAOYSA-N","Average Mass":252.13,"Monoisotopic Mass":252.06971}
{"CAS":"91-40-7","Substance Name":"N-Phenylanthranilic acid","IUPAC Name":"2-Anilinobenzoic acid","Molecular Formula":"C13H11NO2","SMILES":"OC(=O)C1=C(NC2=CC=CC=C2)C=CC=C1","InChI":"InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)","InChIKey":"ZWJINEZUASEZBH-UHFFFAOYSA-N","Average Mass":213.236,"Monoisotopic Mass":213.07898}
{"CAS":"13863-41-7","Substance Name":"Bromine chloride","Molecular Formula":"BrCl","SMILES":"ClBr","InChI":"InChI=1S/BrCl/c1-2","InChIKey":"CODNYICXDISAEA-UHFFFAOYSA-N","Average Mass":115.35,"Monoisotopic Mass":113.88719}
{"CAS":"463-58-1","Substance Name":"Carbonyl sulfide","IUPAC Name":"Sulfanylidenemethanone","Molecular Formula":"COS","SMILES":"O=C=S","InChI":"InChI=1S/COS/c2-1-3","InChIKey":"JJWKPURADFRFRB-UHFFFAOYSA-N","Average Mass":60.07,"Monoisotopic Mass":59.96699}
{"CAS":"NOCAS_1045175","Substance Name":"Potassium octachlorodimolybdate"}
{"CAS":"1121-92-2","Substance Name":"Heptamethyleneimine","IUPAC Name":"Azocane","Molecular Formula":"C7H15N","SMILES":"C1CCCNCCC1","InChI":"InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2","InChIKey":"QXNDZONIWRINJR-UHFFFAOYSA-N","Average Mass":113.204,"Monoisotopic Mass":113.12045}
{"CAS":"556-67-2","Substance Name":"Octamethylcyclotetrasiloxane","IUPAC Name":"2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane","Molecular Formula":"C8H24O4Si4","SMILES":"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1","InChI":"InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3","InChIKey":"HMMGMWAXVFQUOA-UHFFFAOYSA-N","Average Mass":296.616,"Monoisotopic Mass":296.07517}
{"CAS":"2062-84-2","Substance Name":"Benperidol","IUPAC Name":"1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one","Molecular Formula":"C22H24FN3O2","SMILES":"FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(=O)NC2=C1C=CC=C2","InChI":"InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)","InChIKey":"FEBOTPHFXYHVPL-UHFFFAOYSA-N","Average Mass":381.451,"Monoisotopic Mass":381.18525}
{"CAS":"58572-43-3","Substance Name":"Dibromine pentoxide","Molecular Formula":"Br2O5","SMILES":"O=[Br](=O)O[Br](=O)=O","InChI":"InChI=1S/Br2O5/c3-1(4)7-2(5)6","InChIKey":"NWWZVGMDNVSHDB-UHFFFAOYSA-N","Average Mass":239.803,"Monoisotopic Mass":237.81125}
{"CAS":"13453-69-5","Substance Name":"Lithium metaborate","Molecular Formula":"BLiO2","SMILES":"[Li]OB=O","InChI":"InChI=1S/BO2.Li/c2-1-3;/q-1;+1","InChIKey":"HZRMTWQRDMYLNW-UHFFFAOYSA-N","Average Mass":49.75,"Monoisotopic Mass":50.01514}
{"CAS":"22560-16-3","Substance Name":"Lithium triethylhydroborate","IUPAC Name":"Lithium triethyl(hydrido)borate(1-)","Molecular Formula":"C6H16BLi","SMILES":"[Li+].CC[BH-](CC)CC","InChI":"InChI=1S/C6H16B.Li/c1-4-7(5-2)6-3;/h7H,4-6H2,1-3H3;/q-1;+1","InChIKey":"WCJAYABJWDIZAJ-UHFFFAOYSA-N","Average Mass":105.94,"Monoisotopic Mass":106.15051}
{"CAS":"556-64-9","Substance Name":"Methyl thiocyanate","IUPAC Name":"Methyl thiocyanate","Molecular Formula":"C2H3NS","SMILES":"CSC#N","InChI":"InChI=1S/C2H3NS/c1-4-2-3/h1H3","InChIKey":"VYHVQEYOFIYNJP-UHFFFAOYSA-N","Average Mass":73.11,"Monoisotopic Mass":72.99862}
{"CAS":"105-76-0","Substance Name":"Dibutyl maleate","IUPAC Name":"Dibutyl (2Z)-but-2-enedioate","Molecular Formula":"C12H20O4","SMILES":"CCCCOC(=O)\\C=C/C(=O)OCCCC","InChI":"InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-","InChIKey":"JBSLOWBPDRZSMB-FPLPWBNLSA-N","Average Mass":228.288,"Monoisotopic Mass":228.13616}
{"CAS":"4348-76-9","Substance Name":"Rhamnolipid RL2","IUPAC Name":"3-[(3-{[6-Deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy}decanoyl)oxy]decanoic acid","Molecular Formula":"C32H58O13","SMILES":"[H][C@@]1(O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2OC(CCCCCCC)CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1","InChIKey":"FCBUKWWQSZQDDI-SESCQDRSSA-N","Average Mass":650.803,"Monoisotopic Mass":650.38774}
{"CAS":"65646-68-6","Substance Name":"4-Hydroxyphenyl retinamide","IUPAC Name":"15-(4-Hydroxyanilino)retinal","Molecular Formula":"C26H33NO2","SMILES":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)NC1=CC=C(O)C=C1","InChI":"InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+","InChIKey":"AKJHMTWEGVYYSE-FXILSDISSA-N","Average Mass":391.555,"Monoisotopic Mass":391.25113}
{"CAS":"128-37-0","Substance Name":"Butylated hydroxytoluene","IUPAC Name":"2,6-Di-tert-butyl-4-methylphenol","Molecular Formula":"C15H24O","SMILES":"CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3","InChIKey":"NLZUEZXRPGMBCV-UHFFFAOYSA-N","Average Mass":220.356,"Monoisotopic Mass":220.18272}
{"CAS":"26328-53-0","Substance Name":"Amoscanate","IUPAC Name":"4-Isothiocyanato-N-(4-nitrophenyl)aniline","Molecular Formula":"C13H9N3O2S","SMILES":"[O-][N+](=O)C1=CC=C(NC2=CC=C(C=C2)N=C=S)C=C1","InChI":"InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H","InChIKey":"DKVNAGXPRSYHLB-UHFFFAOYSA-N","Average Mass":271.29,"Monoisotopic Mass":271.04155}
{"CAS":"23031-36-9","Substance Name":"Prallethrin","IUPAC Name":"2-Methyl-4-oxo-3-(prop-2-yn-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C19H24O3","SMILES":"CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C","InChI":"InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3","InChIKey":"SMKRKQBMYOFFMU-UHFFFAOYSA-N","Average Mass":300.398,"Monoisotopic Mass":300.17255}
{"CAS":"71125-38-7","Substance Name":"Meloxicam","IUPAC Name":"4-Hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazine-3-carboxamide","Molecular Formula":"C14H13N3O4S2","SMILES":"CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O","InChI":"InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)","InChIKey":"ZRVUJXDFFKFLMG-UHFFFAOYSA-N","Average Mass":351.4,"Monoisotopic Mass":351.03475}
{"CAS":"540-88-5","Substance Name":"tert-Butyl acetate","IUPAC Name":"tert-Butyl acetate","Molecular Formula":"C6H12O2","SMILES":"CC(=O)OC(C)(C)C","InChI":"InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3","InChIKey":"WMOVHXAZOJBABW-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"107-75-5","Substance Name":"Hydroxycitronellal","IUPAC Name":"7-Hydroxy-3,7-dimethyloctanal","Molecular Formula":"C10H20O2","SMILES":"CC(CCCC(C)(C)O)CC=O","InChI":"InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3","InChIKey":"WPFVBOQKRVRMJB-UHFFFAOYSA-N","Average Mass":172.268,"Monoisotopic Mass":172.14633}
{"CAS":"11079-53-1","Substance Name":"Hyperforin","IUPAC Name":"(1R,5S,6R,7S)-4-Hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione","Molecular Formula":"C35H52O4","SMILES":"CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O","InChI":"InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1","InChIKey":"IWBJJCOKGLUQIZ-HQKKAZOISA-N","Average Mass":536.797,"Monoisotopic Mass":536.38656}
{"CAS":"55945-32-9","Substance Name":"PUBCHEM_57505362","Molecular Formula":"AgIRb","SMILES":"[Rb].[Ag]I |^1:0|","InChI":"InChI=1S/Ag.HI.Rb/h;1H;/q+1;;/p-1","InChIKey":"IRDHJHLKOGRHJJ-UHFFFAOYSA-M","Average Mass":320.2405,"Monoisotopic Mass":318.72135}
{"CAS":"13766-26-2","Substance Name":"Borane(1)","IUPAC Name":"Boranylidene","Molecular Formula":"BH","InChI":"InChI=1S/BH/h1H","InChIKey":"UWBOAQKPEXKXSU-UHFFFAOYSA-N","Average Mass":11.82,"Monoisotopic Mass":12.01713}
{"CAS":"16727-30-3","Substance Name":"3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride","IUPAC Name":"3-(beta-D-Glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-1-ium-5-yl beta-D-glucopyranoside chloride","Molecular Formula":"C29H35ClO17","SMILES":"[Cl-].COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1","InChIKey":"RHKJIVJBQJXLBY-FTIBDFQESA-N","Average Mass":691.03,"Monoisotopic Mass":690.15628}
{"CAS":"676-99-3","Substance Name":"Methylphosphonyl difluoride","IUPAC Name":"Methylphosphonic difluoride","Molecular Formula":"CH3F2OP","SMILES":"CP(F)(F)=O","InChI":"InChI=1S/CH3F2OP/c1-5(2,3)4/h1H3","InChIKey":"PQIOSYKVBBWRRI-UHFFFAOYSA-N","Average Mass":100.005,"Monoisotopic Mass":99.98896}
{"CAS":"77872-43-6","Substance Name":"4-HO-MiPT","IUPAC Name":"3-{2-[Methyl(propan-2-yl)amino]ethyl}-1H-indol-4-ol","Molecular Formula":"C14H20N2O","SMILES":"CC(C)N(C)CCC1=CNC2=C1C(O)=CC=C2","InChI":"InChI=1S/C14H20N2O/c1-10(2)16(3)8-7-11-9-15-12-5-4-6-13(17)14(11)12/h4-6,9-10,15,17H,7-8H2,1-3H3","InChIKey":"RXKGHZCQFXXWFQ-UHFFFAOYSA-N","Average Mass":232.327,"Monoisotopic Mass":232.15756}
{"CAS":"69-65-8","Substance Name":"D-Mannitol","IUPAC Name":"D-Mannitol","Molecular Formula":"C6H14O6","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1","InChIKey":"FBPFZTCFMRRESA-KVTDHHQDSA-N","Average Mass":182.172,"Monoisotopic Mass":182.07904}
{"CAS":"87532-69-2","Substance Name":"1,2-Bis(diisopropylphosphino)ethane","IUPAC Name":"(Ethane-1,2-diyl)bis[di(propan-2-yl)phosphane]","Molecular Formula":"C14H32P2","SMILES":"CC(C)P(CCP(C(C)C)C(C)C)C(C)C","InChI":"InChI=1S/C14H32P2/c1-11(2)15(12(3)4)9-10-16(13(5)6)14(7)8/h11-14H,9-10H2,1-8H3","InChIKey":"RMFRFTSSEHRKKW-UHFFFAOYSA-N","Average Mass":262.358,"Monoisotopic Mass":262.19792}
{"CAS":"34919-98-7","Substance Name":"Cetamolol","IUPAC Name":"2-{2-[3-(tert-Butylamino)-2-hydroxypropoxy]phenoxy}-N-methylacetamide","Molecular Formula":"C16H26N2O4","SMILES":"CNC(=O)COC1=CC=CC=C1OCC(O)CNC(C)(C)C","InChI":"InChI=1/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)","InChIKey":"UWCBNAVPISMFJZ-UHFFFAOYSA-N","Average Mass":310.394,"Monoisotopic Mass":310.18926}
{"CAS":"24701-51-7","Substance Name":"Demexiptiline","IUPAC Name":"2-{[(5H-Dibenzo[a,d][7]annulen-5-ylidene)amino]oxy}-N-methylethan-1-amine","Molecular Formula":"C18H18N2O","SMILES":"CNCCON=C1C2=CC=CC=C2C=CC2=CC=CC=C12","InChI":"InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3","InChIKey":"SEDQWOMFMIJKCU-UHFFFAOYSA-N","Average Mass":278.355,"Monoisotopic Mass":278.14191}
{"CAS":"14456-51-0","Substance Name":"Thulium bromide (TmBr3)","IUPAC Name":"Thulium tribromide","Molecular Formula":"Br3Tm","SMILES":"Br[Tm](Br)Br","InChI":"InChI=1S/3BrH.Tm/h3*1H;/q;;;+3/p-3","InChIKey":"HQSWGSFQSCMHFQ-UHFFFAOYSA-K","Average Mass":408.646,"Monoisotopic Mass":405.68923}
{"CAS":"539-79-7","Substance Name":"7-Methylidenecyclohepta-1,3,5-triene","IUPAC Name":"7-Methylidenecyclohepta-1,3,5-triene","Molecular Formula":"C8H8","SMILES":"C=C1C=CC=CC=C1","InChI":"InChI=1S/C8H8/c1-8-6-4-2-3-5-7-8/h2-7H,1H2","InChIKey":"GGKMDDDYCSVHMU-UHFFFAOYSA-N","Average Mass":104.152,"Monoisotopic Mass":104.0626}
{"CAS":"7632-00-0","Substance Name":"Sodium nitrite","IUPAC Name":"Sodium nitrite","Molecular Formula":"NNaO2","SMILES":"[Na+].[O-]N=O","InChI":"InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1","InChIKey":"LPXPTNMVRIOKMN-UHFFFAOYSA-M","Average Mass":68.995,"Monoisotopic Mass":68.98267}
{"CAS":"67469-69-6","Substance Name":"GBR 12909","IUPAC Name":"1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine","Molecular Formula":"C28H32F2N2O","SMILES":"FC1=CC=C(C=C1)C(OCCN1CCN(CCCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2","InChIKey":"NAUWTFJOPJWYOT-UHFFFAOYSA-N","Average Mass":450.574,"Monoisotopic Mass":450.24827}
{"CAS":"14233-92-2","Substance Name":"Ciclotic acid","Molecular Formula":"C10H14O2","SMILES":"CC12CCC(CC1)(C=C2)C(O)=O","InChI":"InChI=1S/C10H14O2/c1-9-2-5-10(6-3-9,7-4-9)8(11)12/h2,5H,3-4,6-7H2,1H3,(H,11,12)","InChIKey":"AMMPLVWPWSYRDR-UHFFFAOYSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"293-57-2","Substance Name":"Azonine","IUPAC Name":"(2Z,4Z,6Z,8Z)-1H-Azonine","Molecular Formula":"C8H9N","SMILES":"N1\\C=C/C=C\\C=C/C=C\\1","InChI":"InChI=1S/C8H9N/c1-2-4-6-8-9-7-5-3-1/h1-9H/b3-1-,4-2-,7-5-,8-6-","InChIKey":"HWGJWYNMDPTGTD-KZPCVFJPSA-N","Average Mass":119.167,"Monoisotopic Mass":119.0735}
{"CAS":"1314-97-2","Substance Name":"Thallium(1+) sulfidothallium","Molecular Formula":"H4STl2","SMILES":"[Tl]S[Tl]","InChI":"InChI=1S/S.2Tl.4H","InChIKey":"OEKZGMHVPWAFCU-UHFFFAOYSA-N","Average Mass":444.85,"Monoisotopic Mass":445.95223}
{"CAS":"51142-76-8","Substance Name":"Magnesium polonide"}
{"CAS":"7733-02-0","Substance Name":"Zinc sulfate","IUPAC Name":"Zinc sulfate","Molecular Formula":"O4SZn","SMILES":"[Zn++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2","InChIKey":"NWONKYPBYAMBJT-UHFFFAOYSA-L","Average Mass":161.44,"Monoisotopic Mass":159.88087}
{"CAS":"2454-11-7","Substance Name":"Formebolone","IUPAC Name":"11alpha,17beta-Dihydroxy-17alpha-methyl-3-oxoandrosta-1,4-diene-2-carbaldehyde","Molecular Formula":"C21H28O4","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C=O)=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C","InChI":"InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1","InChIKey":"AMVODTGMYSRMNP-GNIMZFFESA-N","Average Mass":344.451,"Monoisotopic Mass":344.19876}
{"CAS":"10045-86-0","Substance Name":"Phosphoric acid, Iron(3+) salt (1:1)","IUPAC Name":"Iron(3+) phosphate","Molecular Formula":"FeO4P","SMILES":"[Fe+3].[O-]P([O-])([O-])=O","InChI":"InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3","InChIKey":"WBJZTOZJJYAKHQ-UHFFFAOYSA-K","Average Mass":150.815,"Monoisotopic Mass":150.88836}
{"CAS":"12751-22-3","Substance Name":"Iron phosphide"}
{"CAS":"77-48-5","Substance Name":"1,3-Dibromo-5,5-dimethylhydantoin","IUPAC Name":"1,3-Dibromo-5,5-dimethylimidazolidine-2,4-dione","Molecular Formula":"C5H6Br2N2O2","SMILES":"CC1(C)N(Br)C(=O)N(Br)C1=O","InChI":"InChI=1S/C5H6Br2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3","InChIKey":"VRLDVERQJMEPIF-UHFFFAOYSA-N","Average Mass":285.923,"Monoisotopic Mass":283.8796}
{"CAS":"26027-38-3","Substance Name":"Glycols, polyethylene, mono(p-nonylphenyl) ether","Molecular Formula":"(C2H4O)nC15H24O","SMILES":"CCCCCCCCCC1=CC=C(OCCO)C=C1 |c:17,t:9,11,lp:13:2,16:2,Sg:n:15,14,13::ht|","InChI":"InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3"}
{"CAS":"161605-73-8","Substance Name":"Fanapanel","IUPAC Name":"{[7-(Morpholin-4-yl)-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid","Molecular Formula":"C14H15F3N3O6P","SMILES":"OP(O)(=O)CN1C(=O)C(=O)NC2=CC(=C(C=C12)N1CCOCC1)C(F)(F)F","InChI":"InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)","InChIKey":"WZMQMKNCWDCCMT-UHFFFAOYSA-N","Average Mass":409.258,"Monoisotopic Mass":409.06506}
{"CAS":"7783-62-2","Substance Name":"Tetrafluorostannane","Molecular Formula":"F4Sn","SMILES":"[F-].[F-].[F-].[F-].[Sn+4]","InChI":"InChI=1S/4FH.Sn/h4*1H;/q;;;;+4/p-4","InChIKey":"YUOWTJMRMWQJDA-UHFFFAOYSA-J","Average Mass":194.704,"Monoisotopic Mass":195.89581}
{"CAS":"28910-91-0","Substance Name":"8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","IUPAC Name":"8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","Molecular Formula":"C17H12ClFN4","SMILES":"CC1=NN=C2CN=C(C3=CC=CC=C3F)C3=CC(Cl)=CC=C3N12","InChI":"InChI=1S/C17H12ClFN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3","InChIKey":"MPZVLJCMGPYWQQ-UHFFFAOYSA-N","Average Mass":326.76,"Monoisotopic Mass":326.07345}
{"CAS":"18810-58-7","Substance Name":"Barium azide (Ba(N3)2)","IUPAC Name":"Barium diazide","Molecular Formula":"BaN6","SMILES":"[N-]=[N+]=N[Ba]N=[N+]=[N-]","InChI":"InChI=1S/Ba.2N3/c;2*1-3-2/q+2;2*-1","InChIKey":"UUXFWHMUNNXFHD-UHFFFAOYSA-N","Average Mass":221.369,"Monoisotopic Mass":221.92369}
{"CAS":"225789-38-8","Substance Name":"Tris(diethylphosphinato)aluminium","IUPAC Name":"Aluminium tris(diethylphosphinate)","Molecular Formula":"C12H30AlO6P3","SMILES":"[Al+3].CCP([O-])(=O)CC.CCP([O-])(=O)CC.CCP([O-])(=O)CC","InChI":"InChI=1S/3C4H11O2P.Al/c3*1-3-7(5,6)4-2;/h3*3-4H2,1-2H3,(H,5,6);/q;;;+3/p-3","InChIKey":"XSAOTYCWGCRGCP-UHFFFAOYSA-K","Average Mass":390.269,"Monoisotopic Mass":390.10706}
{"CAS":"34661-75-1","Substance Name":"Urapidil","IUPAC Name":"6-({3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C20H29N5O3","SMILES":"COC1=C(C=CC=C1)N1CCN(CCCNC2=CC(=O)N(C)C(=O)N2C)CC1","InChI":"InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3","InChIKey":"ICMGLRUYEQNHPF-UHFFFAOYSA-N","Average Mass":387.484,"Monoisotopic Mass":387.22704}
{"CAS":"1499-10-1","Substance Name":"Anthracene, 9,10-diphenyl-","IUPAC Name":"9,10-Diphenylanthracene","Molecular Formula":"C26H18","SMILES":"C1=CC=C(C=C1)C1=C2C=CC=CC2=C(C2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C26H18/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25/h1-18H","InChIKey":"FCNCGHJSNVOIKE-UHFFFAOYSA-N","Average Mass":330.43,"Monoisotopic Mass":330.14085}
{"CAS":"7774-29-0","Substance Name":"Mercuric iodide","IUPAC Name":"Mercury diiodide","Molecular Formula":"HgI2","SMILES":"[I-].[I-].[Hg++]","InChI":"InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2","InChIKey":"YFDLHELOZYVNJE-UHFFFAOYSA-L","Average Mass":454.4,"Monoisotopic Mass":455.77958}
{"CAS":"12256-39-2","Substance Name":"Kostovite (CuAuTe4)"}
{"CAS":"288-04-0","Substance Name":"1H-Stibole","Molecular Formula":"C4H5Sb","SMILES":"[SbH]1C=CC=C1","InChI":"InChI=1S/C4H4.Sb.H/c1-3-4-2;;/h1-4H;;","InChIKey":"BTXJFXLZTKRZGF-UHFFFAOYSA-N","Average Mass":174.844,"Monoisotopic Mass":173.94294}
{"CAS":"1180-71-8","Substance Name":"Limonin","IUPAC Name":"(4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-1H,3H-oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,8,10(6H,9aH)-trione","Molecular Formula":"C26H30O8","SMILES":"[H][C@]12CC(=O)OC[C@@]11[C@@]([H])(CC(=O)[C@]3(C)[C@]1([H])CC[C@@]1(C)[C@@H](OC(=O)[C@H]4O[C@@]314)C1=COC=C1)C(C)(C)O2","InChI":"InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1","InChIKey":"KBDSLGBFQAGHBE-MSGMIQHVSA-N","Average Mass":470.518,"Monoisotopic Mass":470.19407}
{"CAS":"12107-56-1","Substance Name":"Dichloro[(1,2,5,6-nu)-1,5-cyclooctadiene]palladium","Molecular Formula":"C8H12Cl2Pd","SMILES":"[Cl-].[Cl-].[Pd++].C1C\\C=C/CC\\C=C/1","Average Mass":285.5,"Monoisotopic Mass":283.93509}
{"CAS":"259666-71-2","Substance Name":"SM-130686 free base","Molecular Formula":"C22H23ClF3N3O3","SMILES":"CCN(CC)CCN1C(=O)[C@](O)(C2=C1C=C(C=C2C(F)(F)F)C(N)=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-15(22(24,25)26)18(17)21(32,20(29)31)14-7-5-6-8-16(14)23/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30)/t21-/m1/s1","InChIKey":"YSSPGXCFFITNCE-OAQYLSRUSA-N","Average Mass":469.89,"Monoisotopic Mass":469.138}
{"CAS":"163222-33-1","Substance Name":"Ezetimibe","IUPAC Name":"(3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one","Molecular Formula":"C24H21F2NO3","SMILES":"O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1","InChIKey":"OLNTVTPDXPETLC-XPWALMASSA-N","Average Mass":409.433,"Monoisotopic Mass":409.14895}
{"CAS":"21286-60-2","Substance Name":"(-)-Metazocine","IUPAC Name":"(2R,6R,11R)-3,6,11-Trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C15H21NO","SMILES":"[H][C@]12CC3=C(C=C(O)C=C3)[C@](C)(CCN1C)[C@@]2([H])C","InChI":"InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10-,14+,15+/m0/s1","InChIKey":"YGSVZRIZCHZUHB-COLVAYQJSA-N","Average Mass":231.339,"Monoisotopic Mass":231.16231}
{"CAS":"645-93-2","Substance Name":"Ammelide","IUPAC Name":"6-Amino-1,3,5-triazine-2,4(1H,3H)-dione","Molecular Formula":"C3H4N4O2","SMILES":"NC1=NC(=O)NC(=O)N1","InChI":"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)","InChIKey":"YSKUZVBSHIWEFK-UHFFFAOYSA-N","Average Mass":128.091,"Monoisotopic Mass":128.03342}
{"CAS":"15736-99-9","Substance Name":"Potassium fulminate","IUPAC Name":"Potassium (oxo-lambda~5~-azanylidyne)methanide","Molecular Formula":"CKNO","SMILES":"[K+].[O-][N+]#[C-]","InChI":"InChI=1S/CNO.K/c1-2-3;/q-1;+1","InChIKey":"LOMWRVTZROPEGG-UHFFFAOYSA-N","Average Mass":81.115,"Monoisotopic Mass":80.9617}
{"CAS":"2558-30-7","Substance Name":"Norflunitrazepam","IUPAC Name":"5-(2-Fluorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H10FN3O3","SMILES":"[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2F)C=C1","InChI":"InChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)","InChIKey":"KNGIGRDYBQPXKQ-UHFFFAOYSA-N","Average Mass":299.261,"Monoisotopic Mass":299.07062}
{"CAS":"7783-96-2","Substance Name":"Silver iodide (AgI)","IUPAC Name":"Silver(1+) iodide","Molecular Formula":"AgI","SMILES":"[Ag]I","InChI":"InChI=1S/Ag.HI/h;1H/q+1;/p-1","InChIKey":"MSFPLIAKTHOCQP-UHFFFAOYSA-M","Average Mass":234.7727,"Monoisotopic Mass":233.80956}
{"CAS":"303-49-1","Substance Name":"Clomipramine","IUPAC Name":"3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine","Molecular Formula":"C19H23ClN2","SMILES":"CN(C)CCCN1C2=CC=CC=C2CCC2=CC=C(Cl)C=C12","InChI":"InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3","InChIKey":"GDLIGKIOYRNHDA-UHFFFAOYSA-N","Average Mass":314.86,"Monoisotopic Mass":314.15498}
{"CAS":"861151-12-4","Substance Name":"5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydro-1H-pyrazole-3-carboxamide","IUPAC Name":"(5R)-5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydro-1H-pyrazole-3-carboxamide","Molecular Formula":"C21H21Cl3N4O","SMILES":"[H][C@@]1(CC(=NN1C1=C(Cl)C=C(Cl)C=C1)C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H21Cl3N4O/c22-15-6-4-14(5-7-15)20-13-18(21(29)26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24/h4-9,12,20H,1-3,10-11,13H2,(H,26,29)/t20-/m1/s1","InChIKey":"WMMMJGKFKKBRQR-HXUWFJFHSA-N","Average Mass":451.78,"Monoisotopic Mass":450.07809}
{"CAS":"22568-64-5","Substance Name":"(+/-)-Diacetolol","IUPAC Name":"N-(3-Acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide","Molecular Formula":"C16H24N2O4","SMILES":"CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1C(C)=O","InChI":"InChI=1/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)","InChIKey":"AWOGXJOBNAWQSF-UHFFFAOYSA-N","Average Mass":308.378,"Monoisotopic Mass":308.17361}
{"CAS":"35834-26-5","Substance Name":"Rosaramicin","IUPAC Name":"(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyr\nanoside","Molecular Formula":"C31H51NO9","SMILES":"[H][C@@]12O[C@@]1(C)\\C=C\\C(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@H]2C","InChI":"InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+/m1/s1","InChIKey":"IUPCWCLVECYZRV-JZMZINANSA-N","Average Mass":581.747,"Monoisotopic Mass":581.35638}
{"CAS":"693-23-2","Substance Name":"Dodecanedioic acid","IUPAC Name":"Dodecanedioic acid","Molecular Formula":"C12H22O4","SMILES":"OC(=O)CCCCCCCCCCC(O)=O","InChI":"InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)","InChIKey":"TVIDDXQYHWJXFK-UHFFFAOYSA-N","Average Mass":230.304,"Monoisotopic Mass":230.15181}
{"CAS":"714965-56-7","Substance Name":"N-Methyl-1-(4-methylphenyl)-2-propanamine","Molecular Formula":"C11H17N","SMILES":"CNC(C)CC1=CC=C(C)C=C1","InChI":"InChI=1/C11H17N/c1-9-4-6-11(7-5-9)8-10(2)12-3/h4-7,10,12H,8H2,1-3H3","InChIKey":"GAIWFPOJOHUEBL-UHFFFAOYNA-N","Average Mass":163.264,"Monoisotopic Mass":163.1361}
{"CAS":"371980-98-2","Substance Name":"(5S,7S)-7-[[4-(2,6-Dichlorophenyl)-1-piperidinyl]methyl]-6,7,8,9-tetrahydro-1-methyl-5H-benzocyclohepten-5-ol","Molecular Formula":"C24H29Cl2NO","SMILES":"CC1=C2CC[C@H](CN3CCC(CC3)C3=C(Cl)C=CC=C3Cl)C[C@H](O)C2=CC=C1","InChI":"InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1","InChIKey":"OHRDCQFCAWLDBP-SBUREZEXSA-N","Average Mass":418.4,"Monoisotopic Mass":417.16262}
{"CAS":"6624-76-6","Substance Name":"1-Nonacosanol","IUPAC Name":"Nonacosan-1-ol","Molecular Formula":"C29H60O","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C29H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h30H,2-29H2,1H3","InChIKey":"PKBSGDQYUYBUDY-UHFFFAOYSA-N","Average Mass":424.798,"Monoisotopic Mass":424.46442}
{"CAS":"2591-98-2","Substance Name":"Indoleacetaldehyde","IUPAC Name":"(1H-Indol-3-yl)acetaldehyde","Molecular Formula":"C10H9NO","SMILES":"O=CCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2","InChIKey":"WHOOUMGHGSPMGR-UHFFFAOYSA-N","Average Mass":159.188,"Monoisotopic Mass":159.06841}
{"CAS":"513-86-0","Substance Name":"Acetoin","IUPAC Name":"3-Hydroxybutan-2-one","Molecular Formula":"C4H8O2","SMILES":"CC(O)C(C)=O","InChI":"InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3","InChIKey":"ROWKJAVDOGWPAT-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"100-33-4","Substance Name":"Pentamidine","IUPAC Name":"4,4'-[Pentane-1,5-diylbis(oxy)]di(benzene-1-carboximidamide)","Molecular Formula":"C19H24N4O2","SMILES":"NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1","InChI":"InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)","InChIKey":"XDRYMKDFEDOLFX-UHFFFAOYSA-N","Average Mass":340.427,"Monoisotopic Mass":340.18993}
{"CAS":"1309-56-4","Substance Name":"Molybdenite","IUPAC Name":"Bis(sulfido)molybdenum","Molecular Formula":"MoS2","SMILES":"S=[Mo]=S","InChI":"InChI=1S/Mo.2S","InChIKey":"CWQXQMHSOZUFJS-UHFFFAOYSA-N","Average Mass":160.07,"Monoisotopic Mass":161.84955}
{"CAS":"98-73-7","Substance Name":"4-tert-Butylbenzoic acid","IUPAC Name":"4-tert-Butylbenzoic acid","Molecular Formula":"C11H14O2","SMILES":"CC(C)(C)C1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","InChIKey":"KDVYCTOWXSLNNI-UHFFFAOYSA-N","Average Mass":178.231,"Monoisotopic Mass":178.09938}
{"CAS":"59-50-7","Substance Name":"4-Chloro-3-methylphenol","IUPAC Name":"4-Chloro-3-methylphenol","Molecular Formula":"C7H7ClO","SMILES":"CC1=C(Cl)C=CC(O)=C1","InChI":"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","InChIKey":"CFKMVGJGLGKFKI-UHFFFAOYSA-N","Average Mass":142.58,"Monoisotopic Mass":142.01854}
{"CAS":"1186-49-8","Substance Name":"Monosodium oxalate","IUPAC Name":"Sodium hydrogen ethanedioate","Molecular Formula":"C2HNaO4","SMILES":"[Na+].OC(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Na/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1","InChIKey":"UJRAXLUXHBUNDO-UHFFFAOYSA-M","Average Mass":112.016,"Monoisotopic Mass":111.97725}
{"CAS":"335-36-4","Substance Name":"Perfluoro-2-butyltetrahydrofuran","IUPAC Name":"2,2,3,3,4,4,5-Heptafluoro-5-(nonafluorobutyl)oxolane","Molecular Formula":"C8F16O","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F","InChI":"InChI=1/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6","InChIKey":"FYJQJMIEZVMYSD-UHFFFAOYSA-N","Average Mass":416.061,"Monoisotopic Mass":415.96936}
{"CAS":"80288-49-9","Substance Name":"3-Furfuryl-1,8-dimethylxanthine","IUPAC Name":"3-[(Furan-2-yl)methyl]-1,8-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C12H12N4O3","SMILES":"CN1C(=O)N(CC2=CC=CO2)C2=C(NC(C)=N2)C1=O","InChI":"InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)","InChIKey":"KGQZGCIVHYLPBH-UHFFFAOYSA-N","Average Mass":260.253,"Monoisotopic Mass":260.09094}
{"CAS":"12002-28-7","Substance Name":"Iron(2+) hydride - carbon monooxide (1:2:4)","Molecular Formula":"C4H2FeO4","SMILES":"[H-].[H-].[Fe++].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]","InChI":"InChI=1S/4CO.Fe.2H/c4*1-2;;;/q;;;;+2;2*-1","InChIKey":"ACBNDNDUHMROEN-UHFFFAOYSA-N","Average Mass":169.901,"Monoisotopic Mass":169.93025}
{"CAS":"3254-63-5","Substance Name":"Dimethyl p-(methylthio)phenyl phosphate","IUPAC Name":"Dimethyl 4-(methylsulfanyl)phenyl phosphate","Molecular Formula":"C9H13O4PS","SMILES":"COP(=O)(OC)OC1=CC=C(SC)C=C1","InChI":"InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3","InChIKey":"BUDNNLHZOCBLAU-UHFFFAOYSA-N","Average Mass":248.23,"Monoisotopic Mass":248.02722}
{"CAS":"13455-15-7","Substance Name":"Platinum tetrafluoride","IUPAC Name":"Platinum(4+) tetrafluoride","Molecular Formula":"F4Pt","SMILES":"F[Pt](F)(F)F","InChI":"InChI=1S/4FH.Pt/h4*1H;/q;;;;+4/p-4","InChIKey":"VFKKSKGQZDULMV-UHFFFAOYSA-J","Average Mass":271.078,"Monoisotopic Mass":270.95841}
{"CAS":"12091-65-5","Substance Name":"Bis(cyclopentadienyl)hexacarbonylditungsten","Molecular Formula":"C16H10O6W2","SMILES":"[H][c-]1cccc1.[H][c-]1cccc1.[O+]#C[W](C#[O+])(C#[O+])[W](C#[O+])(C#[O+])C#[O+]","Average Mass":665.93,"Monoisotopic Mass":665.94741}
{"CAS":"90-84-6","Substance Name":"Diethylpropion","IUPAC Name":"2-(Diethylamino)-1-phenylpropan-1-one","Molecular Formula":"C13H19NO","SMILES":"CCN(CC)C(C)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3","InChIKey":"XXEPPPIWZFICOJ-UHFFFAOYSA-N","Average Mass":205.301,"Monoisotopic Mass":205.14666}
{"CAS":"2156-71-0","Substance Name":"N-Chloropiperidine","IUPAC Name":"1-Chloropiperidine","Molecular Formula":"C5H10ClN","SMILES":"ClN1CCCCC1","InChI":"InChI=1S/C5H10ClN/c6-7-4-2-1-3-5-7/h1-5H2","InChIKey":"CIQJWKNJDQKPPO-UHFFFAOYSA-N","Average Mass":119.59,"Monoisotopic Mass":119.05018}
{"CAS":"320-67-2","Substance Name":"5-Azacytidine","IUPAC Name":"4-Amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one","Molecular Formula":"C8H12N4O5","SMILES":"NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1","InChIKey":"NMUSYJAQQFHJEW-KVTDHHQDSA-N","Average Mass":244.207,"Monoisotopic Mass":244.08077}
{"CAS":"109971-64-4","Substance Name":"Combretastatin B1","IUPAC Name":"3-Methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol","Molecular Formula":"C18H22O6","SMILES":"COC1=CC(CCC2=C(O)C(O)=C(OC)C=C2)=CC(OC)=C1OC","InChI":"InChI=1S/C18H22O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h7-10,19-20H,5-6H2,1-4H3","InChIKey":"ZSNYQENLWQYSRK-UHFFFAOYSA-N","Average Mass":334.368,"Monoisotopic Mass":334.14164}
{"CAS":"110-80-5","Substance Name":"2-Ethoxyethanol","IUPAC Name":"2-Ethoxyethan-1-ol","Molecular Formula":"C4H10O2","SMILES":"CCOCCO","InChI":"InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3","InChIKey":"ZNQVEEAIQZEUHB-UHFFFAOYSA-N","Average Mass":90.122,"Monoisotopic Mass":90.06808}
{"CAS":"406483-39-4","Substance Name":"3,17beta-Dihydroxy-19-nor-17alpha-pregna-1,3,5(10)-triene-21,16alpha-lactone","Molecular Formula":"C20H24O4","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=C(C=CC(O)=C5)[C@@]4([H])CC[C@]3(C)[C@]1(O)CC(=O)O2","InChI":"InChI=1S/C20H24O4/c1-19-7-6-14-13-5-3-12(21)8-11(13)2-4-15(14)16(19)9-17-20(19,23)10-18(22)24-17/h3,5,8,14-17,21,23H,2,4,6-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20+/m1/s1","InChIKey":"NLUGVTJBNRSIKH-UQZPWQSVSA-N","Average Mass":328.408,"Monoisotopic Mass":328.16746}
{"CAS":"18559-94-9","Substance Name":"Albuterol","IUPAC Name":"4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol","Molecular Formula":"C13H21NO3","SMILES":"CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1","InChI":"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3","InChIKey":"NDAUXUAQIAJITI-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"NOCAS_1032903","Substance Name":"Mexedrone","Molecular Formula":"C12H17NO2","SMILES":"CNC(COC)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C12H17NO2/c1-9-4-6-10(7-5-9)12(14)11(13-2)8-15-3/h4-7,11,13H,8H2,1-3H3","InChIKey":"JHGDCSPZKQLBOP-UHFFFAOYNA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"16469-22-0","Substance Name":"Yttrium hydroxide (Y(OH)3)","IUPAC Name":"Yttrium trihydroxide","Molecular Formula":"H3O3Y","SMILES":"O[Y](O)O","InChI":"InChI=1S/3H2O.Y/h3*1H2;/q;;;+3/p-3","InChIKey":"DEXZEPDUSNRVTN-UHFFFAOYSA-K","Average Mass":139.927,"Monoisotopic Mass":139.91406}
{"CAS":"12136-45-7","Substance Name":"Potassium oxide","IUPAC Name":"Dipotassium oxide","Molecular Formula":"K2O","SMILES":"[O--].[K+].[K+]","InChI":"InChI=1S/2K.O/q2*+1;-2","InChIKey":"CHWRSCGUEQEHOH-UHFFFAOYSA-N","Average Mass":94.196,"Monoisotopic Mass":93.92233}
{"CAS":"81120-73-2","Substance Name":"Patellamide A","IUPAC Name":"(4S,7R,8S,11R,18S,22S,25R)-4,18-Di[(2S)-butan-2-yl]-7-methyl-11,25-di(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),5(\n32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone","Molecular Formula":"C35H50N8O6S2","SMILES":"[H][C@](C)(CC)[C@]1([H])NC(=O)C2=CSC(=N2)[C@]([H])(NC(=O)[C@@]2([H])N=C(O[C@]2([H])C)[C@@]([H])(NC(=O)C2=CSC(=N2)[C@]([H])(NC(=O)[C@]2([H])COC1=N2)C(C)C)[C@@]([H])(C)CC)C(C)C","InChI":"InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1","InChIKey":"ZGJIVWQOEHQWLW-SWTUTNCKSA-N","Average Mass":742.96,"Monoisotopic Mass":742.32947}
{"CAS":"14456-53-2","Substance Name":"Lutetium bromide (LuBr3)","IUPAC Name":"Lutetium tribromide","Molecular Formula":"Br3Lu","SMILES":"Br[Lu](Br)Br","InChI":"InChI=1S/3BrH.Lu/h3*1H;/q;;;+3/p-3","InChIKey":"DWHGOINJUKABSY-UHFFFAOYSA-K","Average Mass":414.679,"Monoisotopic Mass":411.69579}
{"CAS":"254750-02-2","Substance Name":"Emricasan","IUPAC Name":"(3S)-3-({N-[(2-tert-Butylanilino)(oxo)acetyl]-L-alanyl}amino)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid","Molecular Formula":"C26H27F4N3O7","SMILES":"C[C@H](NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F","InChI":"InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1","InChIKey":"SCVHJVCATBPIHN-SJCJKPOMSA-N","Average Mass":569.51,"Monoisotopic Mass":569.17851}
{"CAS":"55335-06-3","Substance Name":"Triclopyr","IUPAC Name":"[(3,5,6-Trichloropyridin-2-yl)oxy]acetic acid","Molecular Formula":"C7H4Cl3NO3","SMILES":"OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1","InChI":"InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)","InChIKey":"REEQLXCGVXDJSQ-UHFFFAOYSA-N","Average Mass":256.46,"Monoisotopic Mass":254.92568}
{"CAS":"3868-31-3","Substance Name":"2-Imino-9-pentofuranosyl-3,9-dihydro-2H-purine-6,8-diol","IUPAC Name":"2-Imino-9-pentofuranosyl-3,9-dihydro-2H-purine-6,8-diol","Molecular Formula":"C10H13N5O6","SMILES":"OCC1OC(C(O)C1O)N1C(O)=NC2=C1NC(=N)N=C2O","InChI":"InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)","InChIKey":"FPGSEBKFEJEOSA-UHFFFAOYSA-N","Average Mass":299.243,"Monoisotopic Mass":299.08658}
{"CAS":"91-21-4","Substance Name":"1,2,3,4-Tetrahydroisoquinoline","IUPAC Name":"1,2,3,4-Tetrahydroisoquinoline","Molecular Formula":"C9H11N","SMILES":"C1CC2=C(CN1)C=CC=C2","InChI":"InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2","InChIKey":"UWYZHKAOTLEWKK-UHFFFAOYSA-N","Average Mass":133.194,"Monoisotopic Mass":133.08915}
{"CAS":"53-43-0","Substance Name":"Dehydroepiandrosterone","IUPAC Name":"3beta-Hydroxyandrost-5-en-17-one","Molecular Formula":"C19H28O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1","InChIKey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"554403-49-5","Substance Name":"WAY-181187","IUPAC Name":"2-[1-(6-Chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl)-1H-indol-3-yl]ethan-1-amine","Molecular Formula":"C15H13ClN4O2S2","SMILES":"NCCC1=CN(C2=CC=CC=C12)S(=O)(=O)C1=C(Cl)N=C2SC=CN12","InChI":"InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2","InChIKey":"RYBOXBBYCVOYNO-UHFFFAOYSA-N","Average Mass":380.87,"Monoisotopic Mass":380.01685}
{"CAS":"56341-08-3","Substance Name":"Mabuterol","IUPAC Name":"1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethan-1-ol","Molecular Formula":"C13H18ClF3N2O","SMILES":"CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F","InChI":"InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3","InChIKey":"JSJCTEKTBOKRST-UHFFFAOYSA-N","Average Mass":310.75,"Monoisotopic Mass":310.10598}
{"CAS":"172895-15-7","Substance Name":"1-(3,4-Dimethoxybenzyl)-6-methyl-2,3,4,9-tetrahydro-1H-β-carboline hydrochloride (1:1)","IUPAC Name":"1-[(3,4-Dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole--hydrogen chloride (1/1)","Molecular Formula":"C21H25ClN2O2","SMILES":"Cl.COC1=C(OC)C=C(CC2NCCC3=C2NC2=CC=C(C)C=C32)C=C1","InChI":"InChI=1/C21H24N2O2.ClH/c1-13-4-6-17-16(10-13)15-8-9-22-18(21(15)23-17)11-14-5-7-19(24-2)20(12-14)25-3;/h4-7,10,12,18,22-23H,8-9,11H2,1-3H3;1H","InChIKey":"BKAZOTIBKRWLQA-UHFFFAOYNA-N","Average Mass":372.89,"Monoisotopic Mass":372.16046}
{"CAS":"81-81-2","Substance Name":"Warfarin","IUPAC Name":"4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one","Molecular Formula":"C19H16O4","SMILES":"CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O","InChI":"InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3","InChIKey":"PJVWKTKQMONHTI-UHFFFAOYSA-N","Average Mass":308.333,"Monoisotopic Mass":308.10486}
{"CAS":"541-25-3","Substance Name":"Lewisite","IUPAC Name":"(2-Chloroethenyl)arsonous dichloride","Molecular Formula":"C2H2AsCl3","SMILES":"ClC=C[As](Cl)Cl","InChI":"InChI=1S/C2H2AsCl3/c4-2-1-3(5)6/h1-2H","InChIKey":"GIKLTQKNOXNBNY-UHFFFAOYSA-N","Average Mass":207.31,"Monoisotopic Mass":205.8438}
{"CAS":"124-04-9","Substance Name":"Hexanedioic acid","IUPAC Name":"Hexanedioic acid","Molecular Formula":"C6H10O4","SMILES":"OC(=O)CCCCC(O)=O","InChI":"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","InChIKey":"WNLRTRBMVRJNCN-UHFFFAOYSA-N","Average Mass":146.142,"Monoisotopic Mass":146.05791}
{"CAS":"7720-78-7","Substance Name":"Iron(II) sulfate","IUPAC Name":"Iron(2+) sulfate","Molecular Formula":"FeO4S","SMILES":"[Fe++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"BAUYGSIQEAFULO-UHFFFAOYSA-L","Average Mass":151.9,"Monoisotopic Mass":151.88667}
{"CAS":"2321-07-5","Substance Name":"Fluorescein","IUPAC Name":"3',6'-Dihydroxy-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one","Molecular Formula":"C20H12O5","SMILES":"OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C(O)C=C1","InChI":"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H","InChIKey":"GNBHRKFJIUUOQI-UHFFFAOYSA-N","Average Mass":332.311,"Monoisotopic Mass":332.06847}
{"CAS":"5818-17-7","Substance Name":"Methantheline","IUPAC Name":"N,N-Diethyl-N-methyl-2-[(9H-xanthene-9-carbonyl)oxy]ethan-1-aminium","Molecular Formula":"C21H26NO3","SMILES":"CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=C1C=CC=C2","InChI":"InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1","InChIKey":"GZHFODJQISUKAY-UHFFFAOYSA-N","Average Mass":340.442,"Monoisotopic Mass":340.19072}
{"CAS":"1406-18-4","Substance Name":"Vitamin E"}
{"CAS":"111-14-8","Substance Name":"Heptanoic acid","IUPAC Name":"Heptanoic acid","Molecular Formula":"C7H14O2","SMILES":"CCCCCCC(O)=O","InChI":"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)","InChIKey":"MNWFXJYAOYHMED-UHFFFAOYSA-N","Average Mass":130.187,"Monoisotopic Mass":130.09938}
{"CAS":"1169-68-2","Substance Name":"Cyclopropylfentanyl","Molecular Formula":"C23H28N2O","SMILES":"O=C(C1CC1)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C23H28N2O/c26-23(20-11-12-20)25(21-9-5-2-6-10-21)22-14-17-24(18-15-22)16-13-19-7-3-1-4-8-19/h1-10,20,22H,11-18H2","InChIKey":"OIQSKDSKROTEMN-UHFFFAOYSA-N","Average Mass":348.49,"Monoisotopic Mass":348.22016}
{"CAS":"61968-76-1","Substance Name":"Alcian yellow","Molecular Formula":"C40H46Cl2N8S4","SMILES":"[Cl-].[Cl-].CN(C)C(SCC1=CC2=C(SC(=N2)C2=CC=C(C=C2)N=NC2=CC=C(C=C2)C2=NC3=C(S2)C=C(C)C(CSC(N(C)C)=[N+](C)C)=C3)C=C1C)=[N+](C)C","InChI":"InChI=1S/C40H46N8S4.2ClH/c1-25-19-35-33(21-29(25)23-49-39(45(3)4)46(5)6)41-37(51-35)27-11-15-31(16-12-27)43-44-32-17-13-28(14-18-32)38-42-34-22-30(26(2)20-36(34)52-38)24-50-40(47(7)8)48(9)10;;/h11-22H,23-24H2,1-10H3;2*1H/q+2;;/p-2","InChIKey":"PBTFWNIEMRWXLI-UHFFFAOYSA-L","Average Mass":838,"Monoisotopic Mass":836.21053}
{"CAS":"NOCAS_1017182","Substance Name":"JWH 018 benzimidazole analog","IUPAC Name":"(Naphthalen-1-yl)(1-pentyl-1H-benzimidazol-2-yl)methanone","Molecular Formula":"C23H22N2O","SMILES":"CCCCCN1C2=C(C=CC=C2)N=C1C(=O)C1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C23H22N2O/c1-2-3-8-16-25-21-15-7-6-14-20(21)24-23(25)22(26)19-13-9-11-17-10-4-5-12-18(17)19/h4-7,9-15H,2-3,8,16H2,1H3","InChIKey":"ZJWSSWFQIOEVCU-UHFFFAOYSA-N","Average Mass":342.442,"Monoisotopic Mass":342.17321}
{"CAS":"73957-86-5","Substance Name":"Avoparcin-alpha","IUPAC Name":"(1S,18R,19R,22S,25R,28R,40R)-4-{[(2S,4R,5R,6S)-4-Amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)\noxan-2-yl]oxy}-49-chloro-32,35,37-trihydroxy-22-(4-hydroxyphenyl)-19-{[(2S)-2-(methylamino)-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)acetyl]amino}-20,23,26,42,44-pentaoxo-\n18-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,\n14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)","Molecular Formula":"C89H102ClN9O36","SMILES":"CN[C@H](C(=O)N[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@@H](N)[C@@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@@H](NC1=O)C1=CC=C(O)C=C1)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@@H](NC(=O)[C@H](CC3=C(O[C@H]5C[C@@H](N)[C@@H](O)[C@H](C)O5)C=C(O4)C(Cl)=C3)NC1=O)C(O)=O)C=C2)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1","InChI":"InChI=1S/C89H102ClN9O36/c1-31-67(106)47(91)26-58(124-31)130-52-28-53-46(90)20-38(52)21-49-80(116)98-65(86(122)123)45-24-41(103)25-51(105)60(45)44-19-37(11-18-50(44)104)63(82(118)94-49)96-84(120)64-39-22-54(78(55(23-39)129-53)135-89-79(74(113)71(110)57(30-101)132-89)133-59-27-48(92)68(107)32(2)125-59)127-42-16-9-36(10-17-42)77(134-88-76(115)73(112)70(109)56(29-100)131-88)66(85(121)95-62(83(119)97-64)35-5-12-40(102)13-6-35)99-81(117)61(93-4)34-7-14-43(15-8-34)128-87-75(114)72(111)69(108)33(3)126-87/h5-20,22-25,28,31-33,47-49,56-59,61-77,79,87-89,93,100-115H,21,26-27,29-30,91-92H2,1-4H3,(H,94,118)(H,95,121)(H,96,120)(H,97,119)(H,98,116)(H,99,117)(H,122,123)/t31-,32-,33-,47+,48+,49-,56-,57+,58-,59-,61-,62-,63+,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74-,75+,76+,77+,79+,87-,88-,89-/m0/s1","InChIKey":"JWFVWARSGMYXRN-HTQQBIQNSA-N","Average Mass":1909.27,"Monoisotopic Mass":1907.6116}
{"CAS":"1776086-02-2","Substance Name":"5F-SDB-006","Molecular Formula":"C21H23FN2O","SMILES":"FCCCCCN1C=C(C(=O)NCC2=CC=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C21H23FN2O/c22-13-7-2-8-14-24-16-19(18-11-5-6-12-20(18)24)21(25)23-15-17-9-3-1-4-10-17/h1,3-6,9-12,16H,2,7-8,13-15H2,(H,23,25)","InChIKey":"VFLXAWVAWXHMFB-UHFFFAOYSA-N","Average Mass":338.426,"Monoisotopic Mass":338.17944}
{"CAS":"41294-56-8","Substance Name":"Alfacalcidol","IUPAC Name":"(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3-diol","Molecular Formula":"C27H44O2","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1","InChIKey":"OFHCOWSQAMBJIW-AVJTYSNKSA-N","Average Mass":400.647,"Monoisotopic Mass":400.33413}
{"CAS":"129954-34-3","Substance Name":"Selank","Molecular Formula":"C33H57N11O9","SMILES":"C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(O)=O","InChI":"InChI=1S/C33H57N11O9/c1-19(45)26(35)29(49)41-20(8-2-3-13-34)30(50)44-17-6-11-23(44)28(48)40-21(9-4-14-38-33(36)37)31(51)43-16-5-10-22(43)27(47)39-18-25(46)42-15-7-12-24(42)32(52)53/h19-24,26,45H,2-18,34-35H2,1H3,(H,39,47)(H,40,48)(H,41,49)(H,52,53)(H4,36,37,38)/t19-,20+,21+,22+,23+,24+,26+/m1/s1","InChIKey":"JTDTXGMXNXBGBZ-YVHUGQOKSA-N","Average Mass":751.887,"Monoisotopic Mass":751.43407}
{"CAS":"49763-96-4","Substance Name":"Stiripentol","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol","Molecular Formula":"C14H18O3","SMILES":"CC(C)(C)C(O)C=CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3","InChIKey":"IBLNKMRFIPWSOY-UHFFFAOYSA-N","Average Mass":234.295,"Monoisotopic Mass":234.12559}
{"CAS":"2310-17-0","Substance Name":"Phosalone","IUPAC Name":"S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate","Molecular Formula":"C12H15ClNO4PS2","SMILES":"CCOP(=S)(OCC)SCN1C(=O)OC2=CC(Cl)=CC=C12","InChI":"InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3","InChIKey":"IOUNQDKNJZEDEP-UHFFFAOYSA-N","Average Mass":367.8,"Monoisotopic Mass":366.98687}
{"CAS":"599-54-2","Substance Name":"(±)-Pantothenic acid","IUPAC Name":"N-(2,4-Dihydroxy-3,3-dimethylbutanoyl)-beta-alanine","Molecular Formula":"C9H17NO5","SMILES":"CC(C)(CO)C(O)C(=O)NCCC(O)=O","InChI":"InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)","InChIKey":"GHOKWGTUZJEAQD-UHFFFAOYSA-N","Average Mass":219.237,"Monoisotopic Mass":219.11067}
{"CAS":"506-12-7","Substance Name":"Heptadecanoic acid","IUPAC Name":"Heptadecanoic acid","Molecular Formula":"C17H34O2","SMILES":"CCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)","InChIKey":"KEMQGTRYUADPNZ-UHFFFAOYSA-N","Average Mass":270.457,"Monoisotopic Mass":270.25588}
{"CAS":"42822-86-6","Substance Name":"p-Menthane-3,8-diol","IUPAC Name":"2-(2-Hydroxypropan-2-yl)-5-methylcyclohexan-1-ol","Molecular Formula":"C10H20O2","SMILES":"CC1CCC(C(O)C1)C(C)(C)O","InChI":"InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3","InChIKey":"LMXFTMYMHGYJEI-UHFFFAOYSA-N","Average Mass":172.268,"Monoisotopic Mass":172.14633}
{"CAS":"516-78-9","Substance Name":"5-alpha-Ergost-7-en-3-beta-ol","Molecular Formula":"C28H48O","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C","InChI":"InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1","InChIKey":"PUGBZUWUTZUUCP-ZRKHGVCBSA-N","Average Mass":400.691,"Monoisotopic Mass":400.37052}
{"CAS":"8028-66-8","Substance Name":"Honey"}
{"CAS":"206-44-0","Substance Name":"Fluoranthene","IUPAC Name":"Fluoranthene","Molecular Formula":"C16H10","SMILES":"C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1","InChI":"InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H","InChIKey":"GVEPBJHOBDJJJI-UHFFFAOYSA-N","Average Mass":202.256,"Monoisotopic Mass":202.07825}
{"CAS":"13597-97-2","Substance Name":"Beryllium monohydride","Molecular Formula":"BeH","SMILES":"[BeH]","InChI":"InChI=1S/Be.H","InChIKey":"AYBCUKQQDUJLQN-UHFFFAOYSA-N","Average Mass":10.02,"Monoisotopic Mass":10.02001}
{"CAS":"5785-44-4","Substance Name":"Calcium citrate tetrahydrate","IUPAC Name":"Calcium 2-hydroxypropane-1,2,3-tricarboxylate--water (3/2/4)","Molecular Formula":"C12H18Ca3O18","SMILES":"O.O.O.O.[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/2C6H8O7.3Ca.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;;3*+2;;;;/p-6","InChIKey":"LNIZKKFWMDARJV-UHFFFAOYSA-H","Average Mass":570.492,"Monoisotopic Mass":569.93709}
{"CAS":"24286-21-3","Substance Name":"Water O 15","Molecular Formula":"H2[15O]","SMILES":"[15OH2]","InChI":"InChI=1S/H2O/h1H2/i1-1","InChIKey":"XLYOFNOQVPJJNP-BJUDXGSMSA-N","Average Mass":17.019,"Monoisotopic Mass":17.01872}
{"CAS":"160848-22-6","Substance Name":"3'H-Cyclopropa(1,9)(5,6)fullerene-C60-Ih-3'-butanoic acid, 3'-phenyl-, methyl ester"}
{"CAS":"20661-21-6","Substance Name":"Indium hydroxide (In(OH)3)","IUPAC Name":"Indium trihydroxide","Molecular Formula":"H3InO3","SMILES":"[OH-].[OH-].[OH-].[In+3]","InChI":"InChI=1S/In.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"IGUXCTSQIGAGSV-UHFFFAOYSA-K","Average Mass":165.839,"Monoisotopic Mass":165.9121}
{"CAS":"123431-31-2","Substance Name":"2,5-Dimethoxy-4-chloroamphetamine","IUPAC Name":"1-(4-Chloro-2,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C11H16ClNO2","SMILES":"COC1=CC(CC(C)N)=C(OC)C=C1Cl","InChI":"InChI=1S/C11H16ClNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3","InChIKey":"ACRITBNCBMTINK-UHFFFAOYSA-N","Average Mass":229.7,"Monoisotopic Mass":229.08696}
{"CAS":"38396-39-3","Substance Name":"Bupivacaine","IUPAC Name":"1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide","Molecular Formula":"C18H28N2O","SMILES":"CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C","InChI":"InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)","InChIKey":"LEBVLXFERQHONN-UHFFFAOYSA-N","Average Mass":288.435,"Monoisotopic Mass":288.22016}
{"CAS":"3017-95-6","Substance Name":"Propane, 2-bromo-1-chloro-","IUPAC Name":"2-Bromo-1-chloropropane","Molecular Formula":"C3H6BrCl","SMILES":"CC(Br)CCl","InChI":"InChI=1S/C3H6BrCl/c1-3(4)2-5/h3H,2H2,1H3","InChIKey":"PUJJZGFFAQHYEX-UHFFFAOYSA-N","Average Mass":157.44,"Monoisotopic Mass":155.93414}
{"CAS":"52-76-6","Substance Name":"Lynestrenol","IUPAC Name":"17alpha-19-Norpregn-4-en-20-yn-17-ol","Molecular Formula":"C20H28O","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]","InChI":"InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"YNVGQYHLRCDXFQ-XGXHKTLJSA-N","Average Mass":284.443,"Monoisotopic Mass":284.21402}
{"CAS":"111902-57-9","Substance Name":"Temocapril","IUPAC Name":"[(2S,6R)-6-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl]acetic acid","Molecular Formula":"C23H28N2O5S2","SMILES":"CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CS[C@@H](CN(CC(O)=O)C1=O)C1=CC=CS1","InChI":"InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1","InChIKey":"FIQOFIRCTOWDOW-BJLQDIEVSA-N","Average Mass":476.61,"Monoisotopic Mass":476.14396}
{"CAS":"146362-70-1","Substance Name":"Meclinertant","IUPAC Name":"2-{[1-(7-Chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazole-3-carbonyl]amino}adamantane-2-carboxylic acid","Molecular Formula":"C32H31ClN4O5","SMILES":"[H]C12CC3([H])CC([H])(C1)C(NC(=O)C1=NN(C(=C1)C1=C(OC)C=CC=C1OC)C1=C4C=CC(Cl)=CC4=NC=C1)(C(O)=O)C([H])(C2)C3","InChI":"InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)","InChIKey":"DYLJVOXRWLXDIG-UHFFFAOYSA-N","Average Mass":587.07,"Monoisotopic Mass":586.1983}
{"CAS":"516-21-2","Substance Name":"Cycloguanil","IUPAC Name":"1-(4-Chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine","Molecular Formula":"C11H14ClN5","SMILES":"CC1(C)N=C(N)N=C(N)N1C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)","InChIKey":"QMNFFXRFOJIOKZ-UHFFFAOYSA-N","Average Mass":251.72,"Monoisotopic Mass":251.09377}
{"CAS":"763-20-2","Substance Name":"2-Heptanethiol, 2-methyl-","IUPAC Name":"2-Methylheptane-2-thiol","Molecular Formula":"C8H18S","SMILES":"CCCCCC(C)(C)S","InChI":"InChI=1S/C8H18S/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3","InChIKey":"KSTAKRCVPORMCA-UHFFFAOYSA-N","Average Mass":146.29,"Monoisotopic Mass":146.11292}
{"CAS":"12029-98-0","Substance Name":"Iodine pentoxide (I2O5)","IUPAC Name":"Oxybis(dioxo-lambda~5~-iodane)","Molecular Formula":"I2O5","SMILES":"O=[I](=O)O[I](=O)=O","InChI":"InChI=1S/I2O5/c3-1(4)7-2(5)6","InChIKey":"BIZCJSDBWZTASZ-UHFFFAOYSA-N","Average Mass":333.804,"Monoisotopic Mass":333.78351}
{"CAS":"491-92-9","Substance Name":"Pamaquine","IUPAC Name":"N~1~,N~1~-Diethyl-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine","Molecular Formula":"C19H29N3O","SMILES":"CCN(CC)CCCC(C)NC1=CC(OC)=CC2=CC=CN=C12","InChI":"InChI=1/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3","InChIKey":"QTQWMSOQOSJFBV-UHFFFAOYSA-N","Average Mass":315.461,"Monoisotopic Mass":315.23106}
{"CAS":"72-20-8","Substance Name":"Endrin","IUPAC Name":"rel-(1aR,2R,2aR,6S,6aS,7S,7aS)-3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene","Molecular Formula":"C12H8Cl6O","SMILES":"ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H]4C[C@H]([C@@H]5O[C@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl","InChI":"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10-,11+","InChIKey":"DFBKLUNHFCTMDC-GKRDHZSOSA-N","Average Mass":380.9,"Monoisotopic Mass":377.87063}
{"CAS":"103-36-6","Substance Name":"Ethyl cinnamate","IUPAC Name":"Ethyl 3-phenylprop-2-enoate","Molecular Formula":"C11H12O2","SMILES":"CCOC(=O)C=CC1=CC=CC=C1","InChI":"InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3","InChIKey":"KBEBGUQPQBELIU-UHFFFAOYSA-N","Average Mass":176.215,"Monoisotopic Mass":176.08373}
{"CAS":"102-98-7","Substance Name":"Phenylmercury borate","IUPAC Name":"Phenylmercury(1+) dihydrogen borate","Molecular Formula":"C6H7BHgO3","SMILES":"OB(O)[O-].[Hg+]C1=CC=CC=C1","InChI":"InChI=1S/C6H5.BH2O3.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;2-3H;/q;-1;+1","InChIKey":"VUXSPDNLYQTOSY-UHFFFAOYSA-N","Average Mass":338.52,"Monoisotopic Mass":340.01947}
{"CAS":"14797-73-0","Substance Name":"Perchlorate","IUPAC Name":"Perchlorate","Molecular Formula":"ClO4","SMILES":"[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1","InChIKey":"VLTRZXGMWDSKGL-UHFFFAOYSA-M","Average Mass":99.45,"Monoisotopic Mass":98.94906}
{"CAS":"4498-32-2","Substance Name":"Dibenzepin","IUPAC Name":"10-[2-(Dimethylamino)ethyl]-5-methyl-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one","Molecular Formula":"C18H21N3O","SMILES":"CN(C)CCN1C2=C(C=CC=C2)N(C)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3","InChIKey":"QPGGEKPRGVJKQB-UHFFFAOYSA-N","Average Mass":295.386,"Monoisotopic Mass":295.16846}
{"CAS":"7518-35-6","Substance Name":"D-Mannitol 1,2,5,6-tetramethanesulfonate","Molecular Formula":"C10H22O14S4","SMILES":"CS(=O)(=O)OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H](O)[C@@H](COS(C)(=O)=O)OS(C)(=O)=O","InChI":"InChI=1S/C10H22O14S4/c1-25(13,14)21-5-7(23-27(3,17)18)9(11)10(12)8(24-28(4,19)20)6-22-26(2,15)16/h7-12H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1","InChIKey":"UUVIQYKKKBJYJT-ZYUZMQFOSA-N","Average Mass":494.51,"Monoisotopic Mass":493.98924}
{"CAS":"25035-04-5","Substance Name":"11-Aminoundecanoic acid homopolymer, SRU","Molecular Formula":"(C11H21NO)n","SMILES":"*-CCCCCCCCCCC(=O)N-* |$star_e;;;;;;;;;;;;;;star_e$,lp:12:2,13:1,Sg:n:0,1,12,2,3,4,5,6,7,8,9,10,11,13,14::ht|"}
{"CAS":"617-65-2","Substance Name":"DL-Glutamic acid","IUPAC Name":"Glutamic acid","Molecular Formula":"C5H9NO4","SMILES":"NC(CCC(O)=O)C(O)=O","InChI":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","InChIKey":"WHUUTDBJXJRKMK-UHFFFAOYSA-N","Average Mass":147.13,"Monoisotopic Mass":147.05316}
{"CAS":"1266755-08-1","Substance Name":"Nitrosoprodenafil","Molecular Formula":"C27H35N9O5S2","SMILES":"CCCC1=NN(C)C2=C(OC3=NC=C(S3)N(C)N=O)N=C(N=C12)C1=CC(=CC=C1OCC)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1","InChI":"InChI=1S/C27H35N9O5S2/c1-7-9-20-23-24(35(6)32-20)26(41-27-28-13-22(42-27)34(5)33-37)31-25(30-23)19-12-18(10-11-21(19)40-8-2)43(38,39)36-14-16(3)29-17(4)15-36/h10-13,16-17,29H,7-9,14-15H2,1-6H3/t16-,17+","InChIKey":"DTAKXJYYAUWRND-CALCHBBNSA-N","Average Mass":629.76,"Monoisotopic Mass":629.22026}
{"CAS":"72669-21-7","Substance Name":"Vermistatin","Molecular Formula":"C18H16O6","SMILES":"COC1=CC2=C([C@@H](OC2=O)C2=COC(\\C=C\\C)=CC2=O)C(OC)=C1","InChI":"InChI=1S/C18H16O6/c1-4-5-10-7-14(19)13(9-23-10)17-16-12(18(20)24-17)6-11(21-2)8-15(16)22-3/h4-9,17H,1-3H3/b5-4+/t17-/m0/s1","InChIKey":"YORFGPDHNOBVBM-BDUNBXCCSA-N","Average Mass":328.32,"Monoisotopic Mass":328.09469}
{"CAS":"7722-86-3","Substance Name":"Peroxymonosulfuric acid","Molecular Formula":"H2O5S","SMILES":"OOS(O)(=O)=O","InChI":"InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)","InChIKey":"FHHJDRFHHWUPDG-UHFFFAOYSA-N","Average Mass":114.07,"Monoisotopic Mass":113.96229}
{"CAS":"3425-46-5","Substance Name":"Potassium selenocyanate","IUPAC Name":"Potassium selenocyanate","Molecular Formula":"CKNSe","SMILES":"[K+].[Se-]C#N","InChI":"InChI=1S/CHNSe.K/c2-1-3;/h3H;/q;+1/p-1","InChIKey":"KYEKHFSRAXRJBR-UHFFFAOYSA-M","Average Mass":144.087,"Monoisotopic Mass":144.8833}
{"CAS":"NOCAS_1017252","Substance Name":"2-({[2-(4-Chloro-2,5-dimethoxyphenyl)ethyl]amino}methyl)phenol","IUPAC Name":"2-({[2-(4-Chloro-2,5-dimethoxyphenyl)ethyl]amino}methyl)phenol","Molecular Formula":"C17H20ClNO3","SMILES":"COC1=CC(CCNCC2=C(O)C=CC=C2)=C(OC)C=C1Cl","InChI":"InChI=1S/C17H20ClNO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3","InChIKey":"VHWXICYYQMMZCW-UHFFFAOYSA-N","Average Mass":321.8,"Monoisotopic Mass":321.11317}
{"CAS":"81613-59-4","Substance Name":"Flupropadine","IUPAC Name":"1-{3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-yl}-4-tert-butylpiperidine","Molecular Formula":"C20H23F6N","SMILES":"CC(C)(C)C1CCN(CC#CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CC1","InChI":"InChI=1S/C20H23F6N/c1-18(2,3)15-6-9-27(10-7-15)8-4-5-14-11-16(19(21,22)23)13-17(12-14)20(24,25)26/h11-13,15H,6-10H2,1-3H3","InChIKey":"KCVJZJNNTBOLKH-UHFFFAOYSA-N","Average Mass":391.401,"Monoisotopic Mass":391.17347}
{"CAS":"41498-79-7","Substance Name":"Daturadiol","IUPAC Name":"Olean-12-ene-3beta,6beta-diol","Molecular Formula":"C30H50O2","SMILES":"[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](O)C[C@@]12C","InChI":"InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1","InChIKey":"JYNBNJRQZZSLPN-NYVWVNPOSA-N","Average Mass":442.728,"Monoisotopic Mass":442.38108}
{"CAS":"4140-20-9","Substance Name":"Estrapronicate","IUPAC Name":"3-(Propanoyloxy)estra-1(10),2,4-trien-17beta-yl pyridine-3-carboxylate","Molecular Formula":"C27H31NO4","SMILES":"[H][C@@]12CC[C@H](OC(=O)C3=CN=CC=C3)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)CC)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C27H31NO4/c1-3-25(29)31-19-7-9-20-17(15-19)6-8-22-21(20)12-13-27(2)23(22)10-11-24(27)32-26(30)18-5-4-14-28-16-18/h4-5,7,9,14-16,21-24H,3,6,8,10-13H2,1-2H3/t21-,22-,23+,24+,27+/m1/s1","InChIKey":"FXMSQUVSUXBBAB-TXDQRGGKSA-N","Average Mass":433.548,"Monoisotopic Mass":433.22531}
{"CAS":"NOCAS_1046166","Substance Name":"Potassium hexafluorocuprate(III)","Molecular Formula":"CuF6K3","SMILES":"[K+].[K+].[K+].F[Cu-3](F)(F)(F)(F)F","InChI":"InChI=1S/Cu.6FH.3K/h;6*1H;;;/q+3;;;;;;;3*+1/p-6","InChIKey":"DPZZQEWISZZQFQ-UHFFFAOYSA-H","Average Mass":294.831,"Monoisotopic Mass":293.81114}
{"CAS":"76547-98-3","Substance Name":"Lisinopril","IUPAC Name":"N~2~-[(1S)-1-Carboxy-3-phenylpropyl]-L-lysyl-L-proline","Molecular Formula":"C21H31N3O5","SMILES":"NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O","InChI":"InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1","InChIKey":"RLAWWYSOJDYHDC-BZSNNMDCSA-N","Average Mass":405.495,"Monoisotopic Mass":405.22637}
{"CAS":"1107-26-2","Substance Name":"Apocarotenal","IUPAC Name":"(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-Tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal","Molecular Formula":"C30H40O","SMILES":"[H]C(=O)C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+","InChIKey":"DFMMVLFMMAQXHZ-DOKBYWHISA-N","Average Mass":416.649,"Monoisotopic Mass":416.30792}
{"CAS":"586-96-9","Substance Name":"Nitrosobenzene","IUPAC Name":"Nitrosobenzene","Molecular Formula":"C6H5NO","SMILES":"O=NC1=CC=CC=C1","InChI":"InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H","InChIKey":"NLRKCXQQSUWLCH-UHFFFAOYSA-N","Average Mass":107.112,"Monoisotopic Mass":107.03711}
{"CAS":"11003-38-6","Substance Name":"Capreomycin"}
{"CAS":"2446-23-3","Substance Name":"4-Chlorodehydromethyltestosterone","IUPAC Name":"4-Chloro-17beta-hydroxy-17alpha-methylandrosta-1,4-dien-3-one","Molecular Formula":"C20H27ClO2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Cl)C(=O)C=C[C@]12C","InChI":"InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1","InChIKey":"AGUNEISBPXQOPA-XMUHMHRVSA-N","Average Mass":334.88,"Monoisotopic Mass":334.16996}
{"CAS":"7790-93-4","Substance Name":"Chloric acid","IUPAC Name":"Chloric acid","Molecular Formula":"ClHO3","SMILES":"O[Cl](=O)=O","InChI":"InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)","InChIKey":"XTEGARKTQYYJKE-UHFFFAOYSA-N","Average Mass":84.46,"Monoisotopic Mass":83.96142}
{"CAS":"7519-36-0","Substance Name":"N-Nitrosoproline","IUPAC Name":"1-Nitroso-L-proline","Molecular Formula":"C5H8N2O3","SMILES":"OC(=O)[C@@H]1CCCN1N=O","InChI":"InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)/t4-/m0/s1","InChIKey":"WLKPHJWEIIAIFW-BYPYZUCNSA-N","Average Mass":144.13,"Monoisotopic Mass":144.05349}
{"CAS":"942593-11-5","Substance Name":"1,2,4-Triazinane","Molecular Formula":"C3H9N3","SMILES":"C1CNNCN1","InChI":"InChI=1S/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2","InChIKey":"VWKKSBDTNICZRS-UHFFFAOYSA-N","Average Mass":87.126,"Monoisotopic Mass":87.07965}
{"CAS":"77-83-8","Substance Name":"Ethyl methylphenylglycidate","IUPAC Name":"Ethyl 3-methyl-3-phenyloxirane-2-carboxylate","Molecular Formula":"C12H14O3","SMILES":"CCOC(=O)C1OC1(C)C1=CC=CC=C1","InChI":"InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3","InChIKey":"LQKRYVGRPXFFAV-UHFFFAOYSA-N","Average Mass":206.241,"Monoisotopic Mass":206.09429}
{"CAS":"65527-63-1","Substance Name":"PRO-LAD","IUPAC Name":"N,N-Diethyl-6-propyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C22H29N3O","SMILES":"CCCN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N(CC)CC","InChI":"InChI=1S/C22H29N3O/c1-4-10-25-14-16(22(26)24(5-2)6-3)11-18-17-8-7-9-19-21(17)15(13-23-19)12-20(18)25/h7-9,11,13,16,20,23H,4-6,10,12,14H2,1-3H3/t16-,20-/m1/s1","InChIKey":"HZKYLVLOBYNKKM-OXQOHEQNSA-N","Average Mass":351.494,"Monoisotopic Mass":351.23106}
{"CAS":"110-54-3","Substance Name":"n-Hexane","IUPAC Name":"Hexane","Molecular Formula":"C6H14","SMILES":"CCCCCC","InChI":"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChIKey":"VLKZOEOYAKHREP-UHFFFAOYSA-N","Average Mass":86.178,"Monoisotopic Mass":86.10955}
{"CAS":"329205-68-7","Substance Name":"3-[(2-Methyl-1,3-thiazol-4-yl)ethynyl]pyridine","IUPAC Name":"3-[(2-Methyl-1,3-thiazol-4-yl)ethynyl]pyridine","Molecular Formula":"C11H8N2S","SMILES":"CC1=NC(=CS1)C#CC1=CN=CC=C1","InChI":"InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3","InChIKey":"NRBNGHCYDWUVLC-UHFFFAOYSA-N","Average Mass":200.26,"Monoisotopic Mass":200.04082}
{"CAS":"523-74-0","Substance Name":"6-Deoxy-3-O-methyl-D-galactose","IUPAC Name":"6-Deoxy-3-O-methyl-D-galactose","Molecular Formula":"C7H14O5","SMILES":"CO[C@H]([C@@H](O)C=O)[C@@H](O)[C@@H](C)O","InChI":"InChI=1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1","InChIKey":"MPQBLCRFUYGBHE-JRTVQGFMSA-N","Average Mass":178.184,"Monoisotopic Mass":178.08412}
{"CAS":"105037-88-5","Substance Name":"Pallidol","IUPAC Name":"(4bR,5R,9bR,10R)-5,10-Bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol","Molecular Formula":"C28H22O6","SMILES":"[H][C@]1(C2=C(C=C(O)C=C2O)[C@@]2([H])[C@@]([H])(C3=C(O)C=C(O)C=C3[C@@]12[H])C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1","InChIKey":"YNVJOQCPHWKWSO-ZBVBGGFBSA-N","Average Mass":454.478,"Monoisotopic Mass":454.14164}
{"CAS":"NOCAS_1337176","Substance Name":"15alpha-Hydroxydehydroepiandrosterone sulfate","Molecular Formula":"C20H30O5S","SMILES":"[H][C@@]12[C@@H](O)CC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(C)(=O)=O","InChI":"InChI=1S/C20H30O5S/c1-19-8-6-13(25-26(3,23)24)10-12(19)4-5-14-15(19)7-9-20(2)17(22)11-16(21)18(14)20/h4,13-16,18,21H,5-11H2,1-3H3/t13-,14+,15-,16-,18+,19-,20+/m0/s1","InChIKey":"PWFYECIRQCQLBM-AAITYVNBSA-N","Average Mass":382.52,"Monoisotopic Mass":382.1814}
{"CAS":"61318-90-9","Substance Name":"Sulconazole","IUPAC Name":"1-[2-{[(4-Chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole","Molecular Formula":"C18H15Cl3N2S","SMILES":"ClC1=CC=C(CSC(CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1","InChI":"InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2","InChIKey":"AFNXATANNDIXLG-UHFFFAOYSA-N","Average Mass":397.74,"Monoisotopic Mass":396.00215}
{"CAS":"NOCAS_861252","Substance Name":"17-(tert-Butylcarbamoyl)androsta-3,5-diene-3-carboxylic acid","IUPAC Name":"17-(tert-Butylcarbamoyl)androsta-3,5-diene-3-carboxylic acid","Molecular Formula":"C25H37NO3","SMILES":"CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)C(O)=O","InChI":"InChI=1/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)","InChIKey":"VAPSMQAHNAZRKC-UHFFFAOYSA-N","Average Mass":399.575,"Monoisotopic Mass":399.27734}
{"CAS":"5156-40-1","Substance Name":"Cyclohexyl nitrite","IUPAC Name":"Cyclohexyl nitrite","Molecular Formula":"C6H11NO2","SMILES":"O=NOC1CCCCC1","InChI":"InChI=1S/C6H11NO2/c8-7-9-6-4-2-1-3-5-6/h6H,1-5H2","InChIKey":"NRCNZCLHYWKEDX-UHFFFAOYSA-N","Average Mass":129.159,"Monoisotopic Mass":129.07898}
{"CAS":"154974-81-9","Substance Name":"Neptunocene","IUPAC Name":"Bis(eta~5~-cyclopentadienylato)neptunium","Molecular Formula":"C10H10Np","SMILES":"[Np++]123456789[C-]%10([H])[C]1([H])=[C]2([H])[C]3([H])=[C]4%10[H].[H][C-]51[C]6([H])=[C]7([H])[C]8([H])=[C]91[H]","InChI":"InChI=1S/2C5H5.Np/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2","InChIKey":"FXDJOXAJBKYPFW-UHFFFAOYSA-N","Average Mass":367.19,"Monoisotopic Mass":367.078}
{"CAS":"24938-68-9","Substance Name":"Poly(2,6-diphenylphenylene oxide)","Molecular Formula":"(C18H12O)n","SMILES":"*-OC1=CC(=C(-*)C(=C1)C1=CC=CC=C1)C1=CC=CC=C1 |$star_e;;;;;;star_e;;;;;;;;;;;;;;$,c:7,12,14,19,21,t:2,4,10,17,lp:1:2,Sg:n:0,20,15,16,17,18,19,14,9,10,11,12,13,4,3,2,8,7,5,6,1::ht|"}
{"CAS":"4730-54-5","Substance Name":"1,4,7-Triazacyclononane","IUPAC Name":"1,4,7-Triazonane","Molecular Formula":"C6H15N3","SMILES":"C1CNCCNCCN1","InChI":"InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2","InChIKey":"ITWBWJFEJCHKSN-UHFFFAOYSA-N","Average Mass":129.207,"Monoisotopic Mass":129.1266}
{"CAS":"1020748-57-5","Substance Name":"Moxetumomab pasudotox"}
{"CAS":"420-37-1","Substance Name":"Trimethyloxonium tetrafluoroborate","IUPAC Name":"Trimethyloxidanium tetrafluoridoborate(1-)","Molecular Formula":"C3H9BF4O","SMILES":"C[O+](C)C.F[B-](F)(F)F","InChI":"InChI=1S/C3H9O.BF4/c1-4(2)3;2-1(3,4)5/h1-3H3;/q+1;-1","InChIKey":"CZVZBKHWOFJNCR-UHFFFAOYSA-N","Average Mass":147.91,"Monoisotopic Mass":148.06826}
{"CAS":"90-24-4","Substance Name":"Xanthoxyline","IUPAC Name":"1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one","Molecular Formula":"C10H12O4","SMILES":"COC1=CC(O)=C(C(C)=O)C(OC)=C1","InChI":"InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3","InChIKey":"FBUBVLUPUDBFME-UHFFFAOYSA-N","Average Mass":196.202,"Monoisotopic Mass":196.07356}
{"CAS":"16110-51-3","Substance Name":"Cromolyn","IUPAC Name":"5,5'-[(2-Hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-1-benzopyran-2-carboxylic acid)","Molecular Formula":"C23H16O11","SMILES":"OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O","InChI":"InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)","InChIKey":"IMZMKUWMOSJXDT-UHFFFAOYSA-N","Average Mass":468.37,"Monoisotopic Mass":468.06926}
{"CAS":"57559-68-9","Substance Name":"(±)-N-Propylnorapomorphine","IUPAC Name":"6-Propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol","Molecular Formula":"C19H21NO2","SMILES":"CCCN1CCC2=CC=CC3=C2C1CC1=C3C(O)=C(O)C=C1","InChI":"InChI=1/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h3-7,15,21-22H,2,8-11H2,1H3","InChIKey":"BTGAJCKRXPNBFI-UHFFFAOYSA-N","Average Mass":295.382,"Monoisotopic Mass":295.15723}
{"CAS":"14073-97-3","Substance Name":"(2S,5R)-2-Isopropyl-5-methylcyclohexan-1-one","IUPAC Name":"(2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexan-1-one","Molecular Formula":"C10H18O","SMILES":"CC(C)[C@@H]1CC[C@@H](C)CC1=O","InChI":"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1","InChIKey":"NFLGAXVYCFJBMK-BDAKNGLRSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"121-21-1","Substance Name":"Pyrethrin I","IUPAC Name":"(1S)-2-Methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C21H28O3","SMILES":"CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C","InChI":"InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1","InChIKey":"ROVGZAWFACYCSP-VUMXUWRFSA-N","Average Mass":328.452,"Monoisotopic Mass":328.20385}
{"CAS":"362665-56-3","Substance Name":"Pitolisant","IUPAC Name":"1-{3-[3-(4-Chlorophenyl)propoxy]propyl}piperidine","Molecular Formula":"C17H26ClNO","SMILES":"ClC1=CC=C(CCCOCCCN2CCCCC2)C=C1","InChI":"InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2","InChIKey":"NNACHAUCXXVJSP-UHFFFAOYSA-N","Average Mass":295.85,"Monoisotopic Mass":295.17029}
{"CAS":"12442-63-6","Substance Name":"Dichlorine hexoxide"}
{"CAS":"582-46-7","Substance Name":"Terrein","IUPAC Name":"(4S,5R)-4,5-Dihydroxy-3-[(1E)-prop-1-en-1-yl]cyclopent-2-en-1-one","Molecular Formula":"C8H10O3","SMILES":"C\\C=C\\C1=CC(=O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C8H10O3/c1-2-3-5-4-6(9)8(11)7(5)10/h2-4,7-8,10-11H,1H3/b3-2+/t7-,8-/m0/s1","InChIKey":"MHOOPNKRBMHHEC-HZIBQTDNSA-N","Average Mass":154.165,"Monoisotopic Mass":154.06299}
{"CAS":"537-26-8","Substance Name":"Tropacocaine","IUPAC Name":"(1R,3s,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate","Molecular Formula":"C15H19NO2","SMILES":"CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)C1=CC=CC=C1","InChI":"InChI=1/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-","InChIKey":"XQJMXPAEFMWDOZ-BTTYYORXNA-N","Average Mass":245.322,"Monoisotopic Mass":245.14158}
{"CAS":"11116-32-8","Substance Name":"Pingyangmycin A5","IUPAC Name":"(2S,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-Amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidine-4-carbonyl}amino)-3-{[(2R,3S,4S)-5-{[(2S,3R)-1-({2-\n[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)[2,4'-bi-1,3-thiazol]-2'-yl]ethyl}amino)-3-hydroxy-1-oxobutan-2-yl]amino}-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino}-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5\n-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate (non-preferred name)","Molecular Formula":"C57H89N19O21S2","SMILES":"C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCCNCCCCN","InChI":"InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)/t23-,24+,25+,26-,27-,31-,32+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,55-,56-/m0/s1","InChIKey":"QYOAUOAXCQAEMW-DDZPZTJXSA-N","Average Mass":1440.57,"Monoisotopic Mass":1439.59218}
{"CAS":"514-78-3","Substance Name":"Canthaxanthin","IUPAC Name":"beta,beta-Carotene-4,4'-dione","Molecular Formula":"C40H52O2","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)CCC1(C)C","InChI":"InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+","InChIKey":"FDSDTBUPSURDBL-DKLMTRRASA-N","Average Mass":564.854,"Monoisotopic Mass":564.39673}
{"CAS":"51-18-3","Substance Name":"Triethylenemelamine","IUPAC Name":"2,4-Bis(aziridin-1-yl)-6-(aziridin-1-yl)-1,3,5-triazine","Molecular Formula":"C9H12N6","SMILES":"C1CN1C1=NC(=NC(=N1)N1CC1)N1CC1","InChI":"InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2","InChIKey":"IUCJMVBFZDHPDX-UHFFFAOYSA-N","Average Mass":204.237,"Monoisotopic Mass":204.11234}
{"CAS":"591-27-5","Substance Name":"3-Aminophenol","IUPAC Name":"3-Aminophenol","Molecular Formula":"C6H7NO","SMILES":"NC1=CC(O)=CC=C1","InChI":"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","InChIKey":"CWLKGDAVCFYWJK-UHFFFAOYSA-N","Average Mass":109.128,"Monoisotopic Mass":109.05276}
{"CAS":"12192-57-3","Substance Name":"Aurothioglucose","IUPAC Name":"(1-Thio-D-glucopyranosato-kappa~2~O~2~,S~1~)gold","Molecular Formula":"C6H11AuO5S","SMILES":"[Au+].[H]O[C@@]1([H])C([S-])O[C@H](CO)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1","InChIKey":"RZFZJRIQKXLYCP-BMZZJELJSA-N","Average Mass":392.18,"Monoisotopic Mass":391.99929}
{"CAS":"109-83-1","Substance Name":"N-Methyl-N-hydroxyethylamine","IUPAC Name":"2-(Methylamino)ethan-1-ol","Molecular Formula":"C3H9NO","SMILES":"CNCCO","InChI":"InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3","InChIKey":"OPKOKAMJFNKNAS-UHFFFAOYSA-N","Average Mass":75.111,"Monoisotopic Mass":75.06841}
{"CAS":"373-02-4","Substance Name":"Nickel(II) acetate","IUPAC Name":"Nickel(2+) diacetate","Molecular Formula":"C4H6NiO4","SMILES":"[Ni++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Ni/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"AIYYMMQIMJOTBM-UHFFFAOYSA-L","Average Mass":176.781,"Monoisotopic Mass":175.96195}
{"CAS":"143-07-7","Substance Name":"Dodecanoic acid","IUPAC Name":"Dodecanoic acid","Molecular Formula":"C12H24O2","SMILES":"CCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)","InChIKey":"POULHZVOKOAJMA-UHFFFAOYSA-N","Average Mass":200.322,"Monoisotopic Mass":200.17763}
{"CAS":"131084-35-0","Substance Name":"5-Propoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrolo[3,2-b]pyridine","IUPAC Name":"5-Propoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine","Molecular Formula":"C15H19N3O","SMILES":"CCCOC1=NC2=C(NC=C2C2=CCNCC2)C=C1","InChI":"InChI=1S/C15H19N3O/c1-2-9-19-14-4-3-13-15(18-14)12(10-17-13)11-5-7-16-8-6-11/h3-5,10,16-17H,2,6-9H2,1H3","InChIKey":"KWQWBZIGHIOKIO-UHFFFAOYSA-N","Average Mass":257.337,"Monoisotopic Mass":257.15281}
{"CAS":"485-49-4","Substance Name":"Bicuculline","IUPAC Name":"(6R)-6-[(5S)-6-Methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2H-furo[3,4-e][1,3]benzodioxol-8(6H)-one","Molecular Formula":"C20H17NO6","SMILES":"[H][C@]1(OC(=O)C2=C1C=CC1=C2OCO1)[C@@]1([H])N(C)CCC2=C1C=C1OCOC1=C2","InChI":"InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1","InChIKey":"IYGYMKDQCDOMRE-ZWKOTPCHSA-N","Average Mass":367.357,"Monoisotopic Mass":367.10559}
{"CAS":"931-17-9","Substance Name":"1,​2-​Cyclohexanediol","IUPAC Name":"Cyclohexane-1,2-diol","Molecular Formula":"C6H12O2","SMILES":"OC1CCCCC1O","InChI":"InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2","InChIKey":"PFURGBBHAOXLIO-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"114-86-3","Substance Name":"Phenformin","IUPAC Name":"N-(2-Phenylethyl)triimidodicarbonic diamide","Molecular Formula":"C10H15N5","SMILES":"NC(=N)NC(=N)NCCC1=CC=CC=C1","InChI":"InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)","InChIKey":"ICFJFFQQTFMIBG-UHFFFAOYSA-N","Average Mass":205.265,"Monoisotopic Mass":205.13275}
{"CAS":"15702-33-7","Substance Name":"Sodium manganate","IUPAC Name":"Disodium tetraoxidomanganate(2-)","Molecular Formula":"MnNa2O4","SMILES":"[Na+].[Na+].[O-][Mn]([O-])(=O)=O","InChI":"InChI=1S/Mn.2Na.4O/q;2*+1;;;2*-1","InChIKey":"BNBLBRISEAQIHU-UHFFFAOYSA-N","Average Mass":164.914,"Monoisotopic Mass":164.89724}
{"CAS":"NOCAS_1336372","Substance Name":"Lucibufagin C","Molecular Formula":"C28H36O10","SMILES":"[H][C@@]12CC[C@]3(O)C[C@@H](OC(C)=O)[C@H](C[C@]3(C)[C@@]1([H])[C@H](O)C(=O)[C@]1(C)[C@H](CC[C@]21O)C1=COC(=O)C=C1)OC(C)=O","InChI":"InChI=1S/C28H36O10/c1-14(29)37-19-11-25(3)22-18(7-9-27(25,34)12-20(19)38-15(2)30)28(35)10-8-17(16-5-6-21(31)36-13-16)26(28,4)24(33)23(22)32/h5-6,13,17-20,22-23,32,34-35H,7-12H2,1-4H3/t17-,18-,19+,20-,22-,23+,25-,26+,27+,28+/m1/s1","InChIKey":"DVEVNJSTCHVUOO-AXGBFFCYSA-N","Average Mass":532.586,"Monoisotopic Mass":532.23085}
{"CAS":"2055940-97-9","Substance Name":"1-(2,3-Dihydro-1H-inden-5-yl)-2-phenyl-2-(pyrrolidin-1-yl)ethan-1-one","IUPAC Name":"1-(2,3-Dihydro-1H-inden-5-yl)-2-phenyl-2-(pyrrolidin-1-yl)ethan-1-one","Molecular Formula":"C21H23NO","SMILES":"O=C(C(N1CCCC1)C1=CC=CC=C1)C1=CC2=C(CCC2)C=C1","InChI":"InChI=1/C21H23NO/c23-21(19-12-11-16-9-6-10-18(16)15-19)20(22-13-4-5-14-22)17-7-2-1-3-8-17/h1-3,7-8,11-12,15,20H,4-6,9-10,13-14H2","InChIKey":"JFDZZTSFBTYYDF-UHFFFAOYSA-N","Average Mass":305.421,"Monoisotopic Mass":305.17796}
{"CAS":"78613-35-1","Substance Name":"Amorolfine","IUPAC Name":"(2R,6S)-2,6-Dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine","Molecular Formula":"C21H35NO","SMILES":"CCC(C)(C)C1=CC=C(CC(C)CN2C[C@H](C)O[C@H](C)C2)C=C1","InChI":"InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+","InChIKey":"MQHLMHIZUIDKOO-AYHJJNSGSA-N","Average Mass":317.517,"Monoisotopic Mass":317.27186}
{"CAS":"112809-51-5","Substance Name":"4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile","IUPAC Name":"4,4'-[(1H-1,2,4-Triazol-1-yl)methylene]dibenzonitrile","Molecular Formula":"C17H11N5","SMILES":"N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N","InChI":"InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H","InChIKey":"HPJKCIUCZWXJDR-UHFFFAOYSA-N","Average Mass":285.31,"Monoisotopic Mass":285.10145}
{"CAS":"2098-66-0","Substance Name":"Cyproterone","IUPAC Name":"(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-Acetyl-5-chloro-1-hydroxy-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one","Molecular Formula":"C22H27ClO3","SMILES":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1","InChIKey":"DUSHUSLJJMDGTE-ZJPMUUANSA-N","Average Mass":374.91,"Monoisotopic Mass":374.16487}
{"CAS":"13111-57-4","Substance Name":"Psi-tectorigenin","IUPAC Name":"5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O6","SMILES":"COC1=C(O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3","InChIKey":"UYLQOGTYNFVQQX-UHFFFAOYSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"247207-64-3","Substance Name":"Leconotide","IUPAC Name":"L-Cysteinyl-L-lysyl-L-seryl-L-lysylglycyl-L-alanyl-L-lysyl-L-cysteinyl-L-seryl-L-lysyl-L-leucyl-L-methionyl-L-tyrosyl-L-alpha-aspartyl-L-cysteinyl-3-sulfanylidene-L-alanyl-L-serylglycyl-L-seryl-3-sulf\nanylidene-L-alanyl-L-serylglycyl-L-threonyl-L-valylglycyl-L-arginyl-3-sulfanylidene-L-alaninamide","Molecular Formula":"C107H179N35O36S7","SMILES":"CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C=S)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C=S)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C=S)C(N)=O","InChI":"InChI=1S/C107H179N35O36S7/c1-51(2)33-64(129-91(163)62(20-11-15-30-111)127-100(172)71(44-147)135-103(175)73(47-181)137-93(165)60(18-9-13-28-109)124-85(157)53(5)121-77(150)36-117-87(159)58(17-8-12-27-108)126-99(171)70(43-146)134-92(164)61(19-10-14-29-110)125-86(158)57(112)45-179)95(167)128-63(26-32-185-7)94(166)130-65(34-55-22-24-56(149)25-23-55)96(168)131-66(35-81(154)155)97(169)138-76(50-184)104(176)140-75(49-183)102(174)133-67(40-143)88(160)118-37-79(152)123-69(42-145)98(170)139-74(48-182)101(173)132-68(41-144)89(161)119-39-80(153)141-83(54(6)148)106(178)142-82(52(3)4)105(177)120-38-78(151)122-59(21-16-31-116-107(114)115)90(162)136-72(46-180)84(113)156/h22-25,46,48-49,51-54,57-76,82-83,143-149,179,181,184H,8-21,26-45,47,50,108-112H2,1-7H3,(H2,113,156)(H,117,159)(H,118,160)(H,119,161)(H,120,177)(H,121,150)(H,122,151)(H,123,152)(H,124,157)(H,125,158)(H,126,171)(H,127,172)(H,128,167)(H,129,163)(H,130,166)(H,131,168)(H,132,173)(H,133,174)(H,134,164)(H,135,175)(H,136,162)(H,137,165)(H,138,169)(H,139,170)(H,140,176)(H,141,153)(H,142,178)(H,154,155)(H4,114,115,116)/t53-,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-/m0/s1","InChIKey":"HBMCYCKNGADUQP-CFIKXUEXSA-N","Average Mass":2756.24,"Monoisotopic Mass":2754.1297}
{"CAS":"32383-76-9","Substance Name":"Medicarpin","Molecular Formula":"C16H14O4","SMILES":"[H][C@@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC1=CC(OC)=CC=C21","InChI":"InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1","InChIKey":"NSRJSISNDPOJOP-BBRMVZONSA-N","Average Mass":270.284,"Monoisotopic Mass":270.08921}
{"CAS":"481-88-9","Substance Name":"(-)-Noribogaine","IUPAC Name":"5beta-Ibogamin-12-ol","Molecular Formula":"C19H24N2O","SMILES":"[H][C@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=CC=C(O)C=C14)[C@]3([H])C2","InChI":"InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t11-,12+,16+,19+/m1/s1","InChIKey":"RAUCDOKTMDOIPF-RYRUWHOVSA-N","Average Mass":296.414,"Monoisotopic Mass":296.18886}
{"CAS":"26172-55-4","Substance Name":"5-Chloro-2-methyl-3(2H)-isothiazolone","IUPAC Name":"5-Chloro-2-methyl-1,2-thiazol-3(2H)-one","Molecular Formula":"C4H4ClNOS","SMILES":"CN1SC(Cl)=CC1=O","InChI":"InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3","InChIKey":"DHNRXBZYEKSXIM-UHFFFAOYSA-N","Average Mass":149.59,"Monoisotopic Mass":148.97021}
{"CAS":"1314-35-8","Substance Name":"Tungsten trioxide","IUPAC Name":"Tris(oxido)tungsten","Molecular Formula":"O3W","SMILES":"O=[W](=O)=O","InChI":"InChI=1S/3O.W","InChIKey":"ZNOKGRXACCSDPY-UHFFFAOYSA-N","Average Mass":231.84,"Monoisotopic Mass":231.93568}
{"CAS":"917389-32-3","Substance Name":"Letermovir","IUPAC Name":"{(4S)-8-Fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-yl}acetic acid","Molecular Formula":"C29H28F4N4O4","SMILES":"COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=C(OC)C=CC(=C1)C(F)(F)F","InChI":"InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1","InChIKey":"FWYSMLBETOMXAG-QHCPKHFHSA-N","Average Mass":572.561,"Monoisotopic Mass":572.20467}
{"CAS":"71048-87-8","Substance Name":"Levonantradol","IUPAC Name":"(6S,6aR,9R,10aR)-9-Hydroxy-6-methyl-3-{[(2R)-5-phenylpentan-2-yl]oxy}-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl acetate","Molecular Formula":"C27H35NO4","SMILES":"C[C@H](CCCC1=CC=CC=C1)OC1=CC(OC(C)=O)=C2[C@@H]3C[C@H](O)CC[C@H]3[C@H](C)NC2=C1","InChI":"InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3/t17-,18+,21-,23+,24-/m1/s1","InChIKey":"FFVXQGMUHIJQAO-BFKQJKLPSA-N","Average Mass":437.58,"Monoisotopic Mass":437.25661}
{"CAS":"12150-46-8","Substance Name":"1,1'-Bis(diphenylphosphino)ferrocene","IUPAC Name":"Iron(2+) bis[1-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide]","Molecular Formula":"C34H28FeP2","SMILES":"[Fe].c1ccc(c1)P(C1=CC=CC=C1)C1=CC=CC=C1.c1ccc(c1)P(C1=CC=CC=C1)C1=CC=CC=C1","Average Mass":554.391,"Monoisotopic Mass":554.10156}
{"CAS":"152952-99-3","Substance Name":"2,2'-Bis(2-indenyl) biphenyl","IUPAC Name":"2,2'-Di(1H-inden-2-yl)-1,1'-biphenyl","Molecular Formula":"C30H22","SMILES":"C1C2=CC=CC=C2C=C1C1=CC=CC=C1C1=CC=CC=C1C1=CC2=CC=CC=C2C1","InChI":"InChI=1S/C30H22/c1-2-10-22-18-25(17-21(22)9-1)27-13-5-7-15-29(27)30-16-8-6-14-28(30)26-19-23-11-3-4-12-24(23)20-26/h1-17,19H,18,20H2","InChIKey":"DGTWDUGCMACYFO-UHFFFAOYSA-N","Average Mass":382.506,"Monoisotopic Mass":382.17215}
{"CAS":"136623-01-3","Substance Name":"6,7,8,9-Tetrahydro-5-nitro-1H-benz[g]indole-2,3-dione 3-oxime","IUPAC Name":"(3Z)-3-(Hydroxyimino)-5-nitro-1,3,6,7,8,9-hexahydro-2H-benzo[g]indol-2-one","Molecular Formula":"C12H11N3O4","SMILES":"O\\N=C1/C(=O)NC2=C1C=C(C1=C2CCCC1)[N+]([O-])=O","InChI":"InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)","InChIKey":"SCDBMLHUXJBJSS-UHFFFAOYSA-N","Average Mass":261.237,"Monoisotopic Mass":261.07496}
{"CAS":"127507-01-1","Substance Name":"3-[2-[Bis(1-methylpropyl)amino]ethyl]-1H-indol-4-ol","Molecular Formula":"C18H28N2O","SMILES":"CCC(C)N(CCC1=CNC2=CC=CC(O)=C12)C(C)CC","InChI":"InChI=1/C18H28N2O/c1-5-13(3)20(14(4)6-2)11-10-15-12-19-16-8-7-9-17(21)18(15)16/h7-9,12-14,19,21H,5-6,10-11H2,1-4H3","InChIKey":"SMKFHUHBZWMALV-UHFFFAOYNA-N","Average Mass":288.435,"Monoisotopic Mass":288.22016}
{"CAS":"83-72-7","Substance Name":"2-Hydroxy-1,4-naphthoquinone","IUPAC Name":"2-Hydroxynaphthalene-1,4-dione","Molecular Formula":"C10H6O3","SMILES":"OC1=CC(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H","InChIKey":"CSFWPUWCSPOLJW-UHFFFAOYSA-N","Average Mass":174.155,"Monoisotopic Mass":174.03169}
{"CAS":"539-86-6","Substance Name":"Allicin","IUPAC Name":"S-Prop-2-en-1-yl prop-2-ene-1-sulfinothioate","Molecular Formula":"C6H10OS2","SMILES":"C=CCSS(=O)CC=C","InChI":"InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2","InChIKey":"JDLKFOPOAOFWQN-UHFFFAOYSA-N","Average Mass":162.27,"Monoisotopic Mass":162.01731}
{"CAS":"12024-21-4","Substance Name":"Gallium oxide","IUPAC Name":"Digalloxane-1,3-dione","Molecular Formula":"Ga2O3","SMILES":"O=[Ga]O[Ga]=O","InChI":"InChI=1S/2Ga.3O","InChIKey":"QZQVBEXLDFYHSR-UHFFFAOYSA-N","Average Mass":187.443,"Monoisotopic Mass":185.83589}
{"CAS":"944842-54-0","Substance Name":"Decernotinib","IUPAC Name":"N~2~-[2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide","Molecular Formula":"C18H19F3N6O","SMILES":"CCC(C)(NC1=NC(=NC=C1)C1=CNC2=C1C=CC=N2)C(=O)NCC(F)(F)F","InChI":"InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1","InChIKey":"ASUGUQWIHMTFJL-QGZVFWFLSA-N","Average Mass":392.386,"Monoisotopic Mass":392.15724}
{"CAS":"1474034-05-3","Substance Name":"N-(2-Cyano-3,12-dioxo-28-noroleana-1,9(11)-dien-17-yl)-2,2-difluoropropanamide","IUPAC Name":"N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydropicen-4a(2H)-yl]-2,2-difluoropropanamide","Molecular Formula":"C33H44F2N2O3","SMILES":"CC(F)(F)C(=O)N[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2","InChI":"InChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1","InChIKey":"RJCWBNBKOKFWNY-IDPLTSGASA-N","Average Mass":554.723,"Monoisotopic Mass":554.332}
{"CAS":"7439-94-3","Substance Name":"Lutetium","IUPAC Name":"Lutetium","Molecular Formula":"Lu","SMILES":"[Lu]","InChI":"InChI=1S/Lu","InChIKey":"OHSVLFRHMCKCQY-UHFFFAOYSA-N","Average Mass":174.9668,"Monoisotopic Mass":174.94078}
{"CAS":"107447-03-0","Substance Name":"1-(2H-1,3-Benzodioxol-5-yl)butan-2-amine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)butan-2-amine","Molecular Formula":"C11H15NO2","SMILES":"CCC(N)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3","InChIKey":"VHMRXGAIDDCGDU-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"251293-28-4","Substance Name":"Urotensin II","Molecular Formula":"C64H85N13O18S2","SMILES":"CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N1)C(O)=O","InChI":"InChI=1S/C64H85N13O18S2/c1-33(2)52(64(94)95)75-61(91)48-32-97-96-31-47(73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81)60(90)70-43(26-35-12-5-4-6-13-35)56(86)71-45(28-37-30-67-41-15-8-7-14-39(37)41)58(88)68-42(16-9-10-24-65)55(85)69-44(57(87)74-48)27-36-18-20-38(79)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)(H,94,95)/t34-,40+,42+,43+,44+,45+,46+,47+,48+,49+,52+,53+/m1/s1","InChIKey":"HFNHAPQMXICKCF-USJMABIRSA-N","Average Mass":1388.58,"Monoisotopic Mass":1387.55769}
{"CAS":"2380-78-1","Substance Name":"3-Methoxy-4-hydroxyphenylethanol","IUPAC Name":"4-(2-Hydroxyethyl)-2-methoxyphenol","Molecular Formula":"C9H12O3","SMILES":"COC1=C(O)C=CC(CCO)=C1","InChI":"InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3","InChIKey":"XHUBSJRBOQIZNI-UHFFFAOYSA-N","Average Mass":168.192,"Monoisotopic Mass":168.07864}
{"CAS":"637334-45-3","Substance Name":"Ocrelizumab"}
{"CAS":"NOCAS_1029675","Substance Name":"2-Hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}succinic acid","Molecular Formula":"C14H14O9","SMILES":"COC1=C(O)C=CC(\\C=C\\C(=O)OC(C(O)C(O)=O)C(O)=O)=C1","InChI":"InChI=1/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+","InChIKey":"XIWXUSFCUBAMFH-HWKANZRONA-N","Average Mass":326.257,"Monoisotopic Mass":326.06378}
{"CAS":"97605-09-9","Substance Name":"3-Methylbutyrfentanyl","IUPAC Name":"N-[3-Methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylbutanamide","Molecular Formula":"C24H32N2O","SMILES":"CCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1","InChI":"InChI=1/C24H32N2O/c1-3-10-24(27)26(22-13-8-5-9-14-22)23-16-18-25(19-20(23)2)17-15-21-11-6-4-7-12-21/h4-9,11-14,20,23H,3,10,15-19H2,1-2H3","InChIKey":"ZPAOSKLOFZWBLS-UHFFFAOYSA-N","Average Mass":364.533,"Monoisotopic Mass":364.25146}
{"CAS":"1105671-01-9","Substance Name":"Scillavone B","Molecular Formula":"C18H18O7","SMILES":"COC1=C(OC)C(O)=C2C(=O)[C@@H](CC3=CC(O)=C(O)C=C3)COC2=C1","InChI":"InChI=1S/C18H18O7/c1-23-14-7-13-15(17(22)18(14)24-2)16(21)10(8-25-13)5-9-3-4-11(19)12(20)6-9/h3-4,6-7,10,19-20,22H,5,8H2,1-2H3/t10-/m0/s1","InChIKey":"IWDPSYVRXCJSRF-JTQLQIEISA-N","Average Mass":346.335,"Monoisotopic Mass":346.10525}
{"CAS":"NOCAS_1045842","Substance Name":"Chafing fuel"}
{"CAS":"28014-46-2","Substance Name":"Estradiol phosphate polymer"}
{"CAS":"1918-13-4","Substance Name":"Chlorthiamid","IUPAC Name":"2,6-Dichlorobenzene-1-carbothioamide","Molecular Formula":"C7H5Cl2NS","SMILES":"NC(=S)C1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)","InChIKey":"KGKGSIUWJCAFPX-UHFFFAOYSA-N","Average Mass":206.08,"Monoisotopic Mass":204.95198}
{"CAS":"82664-20-8","Substance Name":"Flurithromycin","IUPAC Name":"(3R,4S,5S,6R,7R,9S,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-9-fluoro-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-y\nl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)","Molecular Formula":"C37H66FNO13","SMILES":"[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C","InChI":"InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1","InChIKey":"XOEUHCONYHZURQ-HNUBZJOYSA-N","Average Mass":751.927,"Monoisotopic Mass":751.45182}
{"CAS":"NOCAS_1336088","Substance Name":"Viridicatumtoxin B","Molecular Formula":"C30H29NO10","SMILES":"COC1=C2C3=C(C[C@]22C(C)=CCCC2(C)C)C2=C(C(O)=C3C(O)=C1)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C[C@]1(O)C2=O","InChI":"InChI=1S/C30H29NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,32-34,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t28-,29-,30+/m0/s1","InChIKey":"SSOXEPGCLBSNOP-OIFRRMEBSA-N","Average Mass":563.559,"Monoisotopic Mass":563.17915}
{"CAS":"133398-72-8","Substance Name":"(6S)-6-Fluoroshikimic acid","Molecular Formula":"C7H9FO5","SMILES":"O[C@@H]1C=C([C@H](F)[C@@H](O)[C@@H]1O)C(O)=O","InChI":"InChI=1S/C7H9FO5/c8-4-2(7(12)13)1-3(9)5(10)6(4)11/h1,3-6,9-11H,(H,12,13)/t3-,4+,5-,6-/m1/s1","InChIKey":"XFSMSJCDVCOESF-JGWLITMVSA-N","Average Mass":192.142,"Monoisotopic Mass":192.0434}
{"CAS":"18046-21-4","Substance Name":"Fentiazac","IUPAC Name":"[4-(4-Chlorophenyl)-2-phenyl-1,3-thiazol-5-yl]acetic acid","Molecular Formula":"C17H12ClNO2S","SMILES":"OC(=O)CC1=C(N=C(S1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)","InChIKey":"JIEKMACRVQTPRC-UHFFFAOYSA-N","Average Mass":329.8,"Monoisotopic Mass":329.02773}
{"CAS":"542-62-1","Substance Name":"Barium cyanide","IUPAC Name":"Barium dicyanide","Molecular Formula":"C2BaN2","SMILES":"[Ba++].[C-]#N.[C-]#N","InChI":"InChI=1S/2CN.Ba/c2*1-2;/q2*-1;+2","InChIKey":"UNLSXXHOHZUADN-UHFFFAOYSA-N","Average Mass":189.363,"Monoisotopic Mass":189.91139}
{"CAS":"19504-77-9","Substance Name":"Variotin","IUPAC Name":"1-[(2E,4E,6E)-8-Hydroxy-6-methyldodeca-2,4,6-trienoyl]pyrrolidin-2-one","Molecular Formula":"C17H25NO3","SMILES":"CCCCC(O)\\C=C(/C)\\C=C\\C=C\\C(=O)N1CCCC1=O","InChI":"InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+","InChIKey":"ZYPGADGCNXOUJP-YLVBRBDGSA-N","Average Mass":291.391,"Monoisotopic Mass":291.18344}
{"CAS":"15181-43-8","Substance Name":"Fluorophosphate","IUPAC Name":"Phosphorofluoridate","Molecular Formula":"FO3P","SMILES":"[O-]P([O-])(F)=O","InChI":"InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2","InChIKey":"DWYMPOCYEZONEA-UHFFFAOYSA-L","Average Mass":97.97,"Monoisotopic Mass":97.95801}
{"CAS":"3563-58-4","Substance Name":"Chlorhexadol","IUPAC Name":"2-Methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol","Molecular Formula":"C8H15Cl3O3","SMILES":"CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl","InChI":"InChI=1/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3","InChIKey":"QVFWZNCVPCJQOP-UHFFFAOYSA-N","Average Mass":265.56,"Monoisotopic Mass":264.00868}
{"CAS":"21041-93-0","Substance Name":"Cobalt hydroxide (Co(OH)​2)","IUPAC Name":"Cobalt(2+) dihydroxide","Molecular Formula":"CoH2O2","SMILES":"O[Co]O","InChI":"InChI=1S/Co.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"ASKVAEGIVYSGNY-UHFFFAOYSA-L","Average Mass":92.947,"Monoisotopic Mass":92.93867}
{"CAS":"75-52-5","Substance Name":"Nitromethane","IUPAC Name":"Nitromethane","Molecular Formula":"CH3NO2","SMILES":"C[N+]([O-])=O","InChI":"InChI=1S/CH3NO2/c1-2(3)4/h1H3","InChIKey":"LYGJENNIWJXYER-UHFFFAOYSA-N","Average Mass":61.04,"Monoisotopic Mass":61.01638}
{"CAS":"60-51-5","Substance Name":"Dimethoate","IUPAC Name":"O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate","Molecular Formula":"C5H12NO3PS2","SMILES":"CNC(=O)CSP(=S)(OC)OC","InChI":"InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)","InChIKey":"MCWXGJITAZMZEV-UHFFFAOYSA-N","Average Mass":229.25,"Monoisotopic Mass":228.99962}
{"CAS":"478296-72-9","Substance Name":"Gabapentin enacarbil","IUPAC Name":"(1-{[({1-[(2-Methylpropanoyl)oxy]ethoxy}carbonyl)amino]methyl}cyclohexyl)acetic acid","Molecular Formula":"C16H27NO6","SMILES":"CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1","InChI":"InChI=1/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)","InChIKey":"TZDUHAJSIBHXDL-UHFFFAOYSA-N","Average Mass":329.393,"Monoisotopic Mass":329.18384}
{"CAS":"63428-83-1","Substance Name":"Nylon"}
{"CAS":"87081-35-4","Substance Name":"Leptomycin B","IUPAC Name":"(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-Ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,3R)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid","Molecular Formula":"C33H48O6","SMILES":"CC\\C(\\C=C\\[C@H]1OC(=O)C=C[C@H]1C)=C\\[C@H](C)C\\C=C\\C(\\C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O","InChI":"InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24-,25-,26+,27-,29-,33-/m1/s1","InChIKey":"YACHGFWEQXFSBS-BVPMNVLFSA-N","Average Mass":540.741,"Monoisotopic Mass":540.34509}
{"CAS":"339-44-6","Substance Name":"Glycodiazine","IUPAC Name":"N-[5-(2-Methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide","Molecular Formula":"C13H15N3O4S","SMILES":"COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1","InChI":"InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)","InChIKey":"QFWPJPIVLCBXFJ-UHFFFAOYSA-N","Average Mass":309.34,"Monoisotopic Mass":309.07833}
{"CAS":"38216-54-5","Substance Name":"Aureusidin","Molecular Formula":"C15H10O6","SMILES":"OC1=CC(O)=C2C(=O)\\C(OC2=C1)=C\\C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-","InChIKey":"WBEFUVAYFSOUEA-PQMHYQBVSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"22816-60-0","Substance Name":"MreB Perturbing Compound A22","IUPAC Name":"(3,4-Dichlorophenyl)methyl carbamimidothioate--hydrogen chloride (1/1)","Molecular Formula":"C8H9Cl3N2S","SMILES":"Cl.NC(=N)SCC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C8H8Cl2N2S.ClH/c9-6-2-1-5(3-7(6)10)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H","InChIKey":"VBJNMXMOMSWRDV-UHFFFAOYSA-N","Average Mass":271.58,"Monoisotopic Mass":269.9552}
{"CAS":"1845-11-0","Substance Name":"Nafoxidine","IUPAC Name":"1-{2-[4-(6-Methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl}pyrrolidine","Molecular Formula":"C29H31NO2","SMILES":"COC1=CC2=C(C=C1)C(C1=CC=C(OCCN3CCCC3)C=C1)=C(CC2)C1=CC=CC=C1","InChI":"InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3","InChIKey":"JEYWNNAZDLFBFF-UHFFFAOYSA-N","Average Mass":425.572,"Monoisotopic Mass":425.23548}
{"CAS":"275-51-4","Substance Name":"Azulene","IUPAC Name":"Azulene","Molecular Formula":"C10H8","SMILES":"C1=CC2=CC=CC=CC2=C1","InChI":"InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H","InChIKey":"CUFNKYGDVFVPHO-UHFFFAOYSA-N","Average Mass":128.174,"Monoisotopic Mass":128.0626}
{"CAS":"501-53-1","Substance Name":"Benzyl chloroformate","IUPAC Name":"Benzyl carbonochloridate","Molecular Formula":"C8H7ClO2","SMILES":"ClC(=O)OCC1=CC=CC=C1","InChI":"InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2","InChIKey":"HSDAJNMJOMSNEV-UHFFFAOYSA-N","Average Mass":170.59,"Monoisotopic Mass":170.01346}
{"CAS":"330-13-2","Substance Name":"4-Nitrophenylphosphate","IUPAC Name":"4-Nitrophenyl dihydrogen phosphate","Molecular Formula":"C6H6NO6P","SMILES":"OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)","InChIKey":"XZKIHKMTEMTJQX-UHFFFAOYSA-N","Average Mass":219.089,"Monoisotopic Mass":218.99327}
{"CAS":"35212-22-7","Substance Name":"Ipriflavone","IUPAC Name":"3-Phenyl-7-[(propan-2-yl)oxy]-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O3","SMILES":"CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=CC=C1","InChI":"InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3","InChIKey":"SFBODOKJTYAUCM-UHFFFAOYSA-N","Average Mass":280.323,"Monoisotopic Mass":280.10994}
{"CAS":"75-83-2","Substance Name":"2,2-Dimethylbutane","IUPAC Name":"2,2-Dimethylbutane","Molecular Formula":"C6H14","SMILES":"CCC(C)(C)C","InChI":"InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3","InChIKey":"HNRMPXKDFBEGFZ-UHFFFAOYSA-N","Average Mass":86.178,"Monoisotopic Mass":86.10955}
{"CAS":"15686-27-8","Substance Name":"N-Methyl-1-(4-pentylphenyl)propan-2-amine","IUPAC Name":"N-Methyl-1-(4-pentylphenyl)propan-2-amine","Molecular Formula":"C15H25N","SMILES":"CCCCCC1=CC=C(CC(C)NC)C=C1","InChI":"InChI=1S/C15H25N/c1-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16-3/h8-11,13,16H,4-7,12H2,1-3H3","InChIKey":"XWNBHORZFYYYIJ-UHFFFAOYSA-N","Average Mass":219.372,"Monoisotopic Mass":219.1987}
{"CAS":"78-34-2","Substance Name":"Dioxathion","IUPAC Name":"S,S'-1,4-Dioxane-2,3-diyl O,O,O',O'-tetraethyl bis(phosphorodithioate)","Molecular Formula":"C12H26O6P2S4","SMILES":"CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC","InChI":"InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3","InChIKey":"VBKKVDGJXVOLNE-UHFFFAOYSA-N","Average Mass":456.52,"Monoisotopic Mass":456.00875}
{"CAS":"318292-43-2","Substance Name":"Bis(7-methyloctyl) tetrahydrophthalate","IUPAC Name":"Bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate","Molecular Formula":"C26H48O4","SMILES":"CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C","InChI":"InChI=1/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3","InChIKey":"HORIEOQXBKUKGQ-UHFFFAOYSA-N","Average Mass":424.666,"Monoisotopic Mass":424.35526}
{"CAS":"493-92-5","Substance Name":"1-(1-Phenyl-2-pentanyl)pyrrolidine","IUPAC Name":"1-(1-Phenylpentan-2-yl)pyrrolidine","Molecular Formula":"C15H23N","SMILES":"CCCC(CC1=CC=CC=C1)N1CCCC1","InChI":"InChI=1/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3","InChIKey":"OJCPSBCUMRIPFL-UHFFFAOYSA-N","Average Mass":217.356,"Monoisotopic Mass":217.18305}
{"CAS":"460-12-8","Substance Name":"1,3-Butadiyne","IUPAC Name":"Buta-1,3-diyne","Molecular Formula":"C4H2","SMILES":"C#CC#C","InChI":"InChI=1S/C4H2/c1-3-4-2/h1-2H","InChIKey":"LLCSWKVOHICRDD-UHFFFAOYSA-N","Average Mass":50.06,"Monoisotopic Mass":50.01565}
{"CAS":"NOCAS_1027463","Substance Name":"5-(4-Chlorophenyl)-3-[(E)-2-cyclohexylvinyl]-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole","Molecular Formula":"C24H23Cl3N2","SMILES":"CC1=C(N(N=C1\\C=C\\C1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C24H23Cl3N2/c1-16-22(13-7-17-5-3-2-4-6-17)28-29(23-14-12-20(26)15-21(23)27)24(16)18-8-10-19(25)11-9-18/h7-15,17H,2-6H2,1H3/b13-7+","InChIKey":"UMOLSRBHNLXWGD-NTUHNPAUSA-N","Average Mass":445.81,"Monoisotopic Mass":444.09268}
{"CAS":"79-37-8","Substance Name":"Ethanedioyl dichloride","IUPAC Name":"Ethanedioyl dichloride","Molecular Formula":"C2Cl2O2","SMILES":"ClC(=O)C(Cl)=O","InChI":"InChI=1S/C2Cl2O2/c3-1(5)2(4)6","InChIKey":"CTSLXHKWHWQRSH-UHFFFAOYSA-N","Average Mass":126.92,"Monoisotopic Mass":125.92754}
{"CAS":"644-69-9","Substance Name":"(S)-5-((beta-D-Glucopyranosyloxy)methyl)furan-2(5H)-one","IUPAC Name":"[(2S)-5-Oxo-2,5-dihydrofuran-2-yl]methyl beta-D-glucopyranoside","Molecular Formula":"C11H16O8","SMILES":"OC[C@H]1O[C@@H](OC[C@H]2OC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1","InChIKey":"TYWXNGXVSZRXNA-NVZSGMJQSA-N","Average Mass":276.241,"Monoisotopic Mass":276.08452}
{"CAS":"10476-81-0","Substance Name":"Strontium bromide","IUPAC Name":"Strontium dibromide","Molecular Formula":"Br2Sr","SMILES":"Br[Sr]Br","InChI":"InChI=1S/2BrH.Sr/h2*1H;/q;;+2/p-2","InChIKey":"YJPVTCSBVRMESK-UHFFFAOYSA-L","Average Mass":247.43,"Monoisotopic Mass":245.74229}
{"CAS":"864084-88-8","Substance Name":"Opiorphin","Molecular Formula":"C29H48N12O8","SMILES":"[H]C(CO)(NC(=O)C([H])(CC1=CC=CC=C1)NC(=O)C([H])(CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)NC([H])(CCCN=C(N)N)C(O)=O","InChI":"InChI=1S/C29H48N12O8/c30-17(10-11-22(31)43)23(44)38-18(8-4-12-36-28(32)33)24(45)40-20(14-16-6-2-1-3-7-16)25(46)41-21(15-42)26(47)39-19(27(48)49)9-5-13-37-29(34)35/h1-3,6-7,17-21,42H,4-5,8-15,30H2,(H2,31,43)(H,38,44)(H,39,47)(H,40,45)(H,41,46)(H,48,49)(H4,32,33,36)(H4,34,35,37)/t17-,18-,19-,20-,21-/m0/s1","InChIKey":"TWWFCOBVAKAKIT-SXYSDOLCSA-N","Average Mass":692.779,"Monoisotopic Mass":692.37181}
{"CAS":"12067-22-0","Substance Name":"Disamarium trisulphide","IUPAC Name":"Samarium(3+) sulfide (2/3)","Molecular Formula":"S3Sm2","SMILES":"[S--].[S--].[S--].[Sm+3].[Sm+3]","InChI":"InChI=1S/3S.2Sm/q3*-2;2*+3","InChIKey":"KKZKWPQFAZAUSB-UHFFFAOYSA-N","Average Mass":396.9,"Monoisotopic Mass":399.75569}
{"CAS":"473-14-3","Substance Name":"(±)-delta-Selinene","IUPAC Name":"4,8a-Dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene","Molecular Formula":"C15H24","SMILES":"CC(C)C1=CC2=C(C)CCCC2(C)CC1","InChI":"InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3","InChIKey":"VEGYMPQCXPVQJY-UHFFFAOYSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"2309383-15-9","Substance Name":"Benzoylfentanyl","Molecular Formula":"C26H28N2O","SMILES":"O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H28N2O/c29-26(23-12-6-2-7-13-23)28(24-14-8-3-9-15-24)25-17-20-27(21-18-25)19-16-22-10-4-1-5-11-22/h1-15,25H,16-21H2","InChIKey":"BJPDWVPQDSVQKD-UHFFFAOYSA-N","Average Mass":384.523,"Monoisotopic Mass":384.22016}
{"CAS":"56488-60-9","Substance Name":"Glutaurine","IUPAC Name":"N-(2-Sulfoethyl)-L-glutamine","Molecular Formula":"C7H14N2O6S","SMILES":"N[C@@H](CCC(=O)NCCS(O)(=O)=O)C(O)=O","InChI":"InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1","InChIKey":"WGXUDTHMEITUBO-YFKPBYRVSA-N","Average Mass":254.26,"Monoisotopic Mass":254.05726}
{"CAS":"6912-67-0","Substance Name":"4-Hydroxyproline","IUPAC Name":"4-Hydroxyproline","Molecular Formula":"C5H9NO3","SMILES":"OC1CNC(C1)C(O)=O","InChI":"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)","InChIKey":"PMMYEEVYMWASQN-UHFFFAOYSA-N","Average Mass":131.131,"Monoisotopic Mass":131.05824}
{"CAS":"136247-72-8","Substance Name":"Horsfiline","IUPAC Name":"(3R)-5-Methoxy-1'-methylspiro[indole-3,3'-pyrrolidin]-2(1H)-one","Molecular Formula":"C13H16N2O2","SMILES":"COC1=CC2=C(NC(=O)[C@]22CCN(C)C2)C=C1","InChI":"InChI=1S/C13H16N2O2/c1-15-6-5-13(8-15)10-7-9(17-2)3-4-11(10)14-12(13)16/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)/t13-/m0/s1","InChIKey":"RVOLLKGLJIUGLG-ZDUSSCGKSA-N","Average Mass":232.283,"Monoisotopic Mass":232.12118}
{"CAS":"40594-09-0","Substance Name":"6,8-Difluoro-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine","IUPAC Name":"6,8-Difluoro-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine","Molecular Formula":"C14H16F2N2","SMILES":"CN(C)C1CCC2=C(C1)C1=CC(F)=CC(F)=C1N2","InChI":"InChI=1/C14H16F2N2/c1-18(2)9-3-4-13-10(7-9)11-5-8(15)6-12(16)14(11)17-13/h5-6,9,17H,3-4,7H2,1-2H3","InChIKey":"FXNCRITWFOVSEP-UHFFFAOYSA-N","Average Mass":250.293,"Monoisotopic Mass":250.12815}
{"CAS":"54431-77-5","Substance Name":"5'-Methoxyhydnocarpin","Molecular Formula":"C26H22O10","SMILES":"COC1=CC(=CC=C1O)[C@H]1OC2=C(O[C@@H]1CO)C(OC)=CC(=C2)C1=CC(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C26H22O10/c1-32-19-5-12(3-4-15(19)29)25-23(11-27)36-26-21(33-2)6-13(7-22(26)35-25)18-10-17(31)24-16(30)8-14(28)9-20(24)34-18/h3-10,23,25,27-30H,11H2,1-2H3/t23-,25-/m1/s1","InChIKey":"NIOAGUZTTGFPGK-ILBGXUMGSA-N","Average Mass":494.452,"Monoisotopic Mass":494.1213}
{"CAS":"76-99-3","Substance Name":"Methadone","IUPAC Name":"6-(Dimethylamino)-4,4-diphenylheptan-3-one","Molecular Formula":"C21H27NO","SMILES":"CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3","InChIKey":"USSIQXCVUWKGNF-UHFFFAOYSA-N","Average Mass":309.453,"Monoisotopic Mass":309.20926}
{"CAS":"67577-23-5","Substance Name":"3-[1-Hydroxy-2-(methylamino)ethyl]phenyl 2,2-dimethylpropanoate","IUPAC Name":"3-[1-Hydroxy-2-(methylamino)ethyl]phenyl 2,2-dimethylpropanoate","Molecular Formula":"C14H21NO3","SMILES":"CNCC(O)C1=CC(OC(=O)C(C)(C)C)=CC=C1","InChI":"InChI=1/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3","InChIKey":"DQCAWJLMFJKICG-UHFFFAOYSA-N","Average Mass":251.326,"Monoisotopic Mass":251.15214}
{"CAS":"745-65-3","Substance Name":"Alprostadil","IUPAC Name":"(13E,15S)-11alpha,15-Dihydroxy-9-oxoprost-13-en-1-oic acid","Molecular Formula":"C20H34O5","SMILES":"CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O","InChI":"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1","InChIKey":"GMVPRGQOIOIIMI-DWKJAMRDSA-N","Average Mass":354.487,"Monoisotopic Mass":354.24062}
{"CAS":"290-87-9","Substance Name":"1,3,5-Triazine","IUPAC Name":"1,3,5-Triazine","Molecular Formula":"C3H3N3","SMILES":"C1=NC=NC=N1","InChI":"InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H","InChIKey":"JIHQDMXYYFUGFV-UHFFFAOYSA-N","Average Mass":81.078,"Monoisotopic Mass":81.0327}
{"CAS":"147403-03-0","Substance Name":"Azilsartan","IUPAC Name":"2-Ethoxy-1-{[2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid","Molecular Formula":"C25H20N4O5","SMILES":"CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NC(=O)ON1","InChI":"InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)","InChIKey":"KGSXMPPBFPAXLY-UHFFFAOYSA-N","Average Mass":456.458,"Monoisotopic Mass":456.14337}
{"CAS":"1675-66-7","Substance Name":"Adelmidrol","IUPAC Name":"N~1~,N~9~-Bis(2-hydroxyethyl)nonanediamide","Molecular Formula":"C13H26N2O4","SMILES":"OCCNC(=O)CCCCCCCC(=O)NCCO","InChI":"InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)","InChIKey":"PAHZPHDAJQIETD-UHFFFAOYSA-N","Average Mass":274.361,"Monoisotopic Mass":274.18926}
{"CAS":"229016-73-3","Substance Name":"Ceftaroline fosamil","IUPAC Name":"(6R,7R)-7-({(2Z)-2-(Ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-car\nboxylate","Molecular Formula":"C22H21N8O8PS4","SMILES":"CCO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C([O-])=O)C1=NSC(NP(O)(O)=O)=N1","InChI":"InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1","InChIKey":"ZCCUWMICIWSJIX-NQJJCJBVSA-N","Average Mass":684.67,"Monoisotopic Mass":684.01028}
{"CAS":"25053-81-0","Substance Name":"Licryfilcon A","IUPAC Name":"2-Hydroxyethyl 2-methylprop-2-enoate--ethane-1,2-diyl bis(2-methylprop-2-enoate) (1/1)","Molecular Formula":"C16H24O7","SMILES":"CC(=C)C(=O)OCCO.CC(=C)C(=O)OCCOC(=O)C(C)=C","InChI":"InChI=1S/C10H14O4.C6H10O3/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-5(2)6(8)9-4-3-7/h1,3,5-6H2,2,4H3;7H,1,3-4H2,2H3","InChIKey":"PVISMVGVPWOQMG-UHFFFAOYSA-N","Average Mass":328.361,"Monoisotopic Mass":328.1522}
{"CAS":"611-40-5","Substance Name":"Shekanin","IUPAC Name":"5-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C22H22O11","SMILES":"COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1","InChIKey":"CNOURESJATUGPN-UDEBZQQRSA-N","Average Mass":462.407,"Monoisotopic Mass":462.11621}
{"CAS":"2470-73-7","Substance Name":"Dixyrazine","IUPAC Name":"2-(2-{4-[2-Methyl-3-(10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethoxy)ethan-1-ol","Molecular Formula":"C24H33N3O2S","SMILES":"CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3","InChIKey":"MSYUMPGNGDNTIQ-UHFFFAOYSA-N","Average Mass":427.61,"Monoisotopic Mass":427.22935}
{"CAS":"14548-85-7","Substance Name":"Diammonium fumarate","IUPAC Name":"Diammonium (2E)-but-2-enedioate","Molecular Formula":"C4H10N2O4","SMILES":"[NH4+].[NH4+].[O-]C(=O)\\C=C\\C([O-])=O","InChI":"InChI=1S/C4H4O4.2H3N/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);2*1H3/b2-1+;;","InChIKey":"CKKXWJDFFQPBQL-SEPHDYHBSA-N","Average Mass":150.134,"Monoisotopic Mass":150.06406}
{"CAS":"1971007-95-0","Substance Name":"MDMB-CHMICA","IUPAC Name":"Methyl N-[1-(cyclohexylmethyl)-1H-indole-3-carbonyl]-3-methyl-L-valinate","Molecular Formula":"C23H32N2O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=CN(CC2CCCCC2)C2=CC=CC=C12)C(C)(C)C","InChI":"InChI=1S/C23H32N2O3/c1-23(2,3)20(22(27)28-4)24-21(26)18-15-25(14-16-10-6-5-7-11-16)19-13-9-8-12-17(18)19/h8-9,12-13,15-16,20H,5-7,10-11,14H2,1-4H3,(H,24,26)/t20-/m1/s1","InChIKey":"SRJKCVHWIDFUBO-HXUWFJFHSA-N","Average Mass":384.52,"Monoisotopic Mass":384.24129}
{"CAS":"626-89-1","Substance Name":"4-Methylpentan-1-ol","IUPAC Name":"4-Methylpentan-1-ol","Molecular Formula":"C6H14O","SMILES":"CC(C)CCCO","InChI":"InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3","InChIKey":"PCWGTDULNUVNBN-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"858971-43-4","Substance Name":"1,2-Bis(phenylsulfinyl)ethane-palladium diacetate","IUPAC Name":"Bis(acetato-kappaO){1,1'-[ethane-1,2-diyldi(sulfinyl-kappaS)]dibenzene}palladium","Molecular Formula":"C18H20O6PdS2","SMILES":"[Pd++].CC([O-])=O.CC([O-])=O.O=S(CCS(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H14O2S2.2C2H4O2.Pd/c15-17(13-7-3-1-4-8-13)11-12-18(16)14-9-5-2-6-10-14;2*1-2(3)4;/h1-10H,11-12H2;2*1H3,(H,3,4);/q;;;+2/p-2","InChIKey":"SNNYSJNYZJXIFE-UHFFFAOYSA-L","Average Mass":502.89,"Monoisotopic Mass":501.97361}
{"CAS":"1775-97-9","Substance Name":"(E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one","Molecular Formula":"C17H16O4","SMILES":"COC1=CC(O)=C(C(=O)\\C=C\\C2=CC=CC=C2)C(OC)=C1","InChI":"InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+","InChIKey":"QKQLSQLKXBHUSO-CMDGGOBGSA-N","Average Mass":284.311,"Monoisotopic Mass":284.10486}
{"CAS":"75887-54-6","Substance Name":"Artemotil","IUPAC Name":"(5aS,6R,8aS,9R,10S,12R,12aR)-10-Ethoxy-3,6,9-trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine","Molecular Formula":"C17H28O5","SMILES":"CCO[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3","InChI":"InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16?,17-/m1/s1","InChIKey":"NLYNIRQVMRLPIQ-BVCZABNKSA-N","Average Mass":312.406,"Monoisotopic Mass":312.19367}
{"CAS":"53213-82-4","Substance Name":"Benzoxazolium, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, iodide (1:1)","IUPAC Name":"3-Hexyl-2-[3-(3-hexyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide","Molecular Formula":"C29H37IN2O2","SMILES":"[I-].CCCCCCN1C(OC2=C1C=CC=C2)=CC=CC1=[N+](CCCCCC)C2=C(O1)C=CC=C2","InChI":"InChI=1S/C29H37N2O2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1","InChIKey":"XVLXYDXJEKLXHN-UHFFFAOYSA-M","Average Mass":572.531,"Monoisotopic Mass":572.18997}
{"CAS":"306-52-5","Substance Name":"Triclofos","IUPAC Name":"2,2,2-Trichloroethyl dihydrogen phosphate","Molecular Formula":"C2H4Cl3O4P","SMILES":"OP(O)(=O)OCC(Cl)(Cl)Cl","InChI":"InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)","InChIKey":"YYQRGCZGSFRBAM-UHFFFAOYSA-N","Average Mass":229.37,"Monoisotopic Mass":227.89128}
{"CAS":"150748-24-6","Substance Name":"Pentolame","IUPAC Name":"17beta-[(5-Hydroxypentyl)amino]estra-1(10),2,4-trien-3-ol","Molecular Formula":"C23H35NO2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2NCCCCCO","InChI":"InChI=1S/C23H35NO2/c1-23-12-11-19-18-8-6-17(26)15-16(18)5-7-20(19)21(23)9-10-22(23)24-13-3-2-4-14-25/h6,8,15,19-22,24-26H,2-5,7,9-14H2,1H3/t19-,20-,21+,22+,23+/m1/s1","InChIKey":"CYIRNKIFROUCMA-VROINQGHSA-N","Average Mass":357.538,"Monoisotopic Mass":357.26678}
{"CAS":"199875-69-9","Substance Name":"N-Arachidonoyldopamine","IUPAC Name":"(5Z,8Z,11Z,14Z)-N-[2-(3,4-Dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide","Molecular Formula":"C28H41NO3","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-","InChIKey":"MVVPIAAVGAWJNQ-DOFZRALJSA-N","Average Mass":439.64,"Monoisotopic Mass":439.30864}
{"CAS":"10294-56-1","Substance Name":"Phosphorous acid","IUPAC Name":"Phosphorous acid","Molecular Formula":"H3O3P","SMILES":"OP(O)O","InChI":"InChI=1S/H3O3P/c1-4(2)3/h1-3H","InChIKey":"OJMIONKXNSYLSR-UHFFFAOYSA-N","Average Mass":81.995,"Monoisotopic Mass":81.98198}
{"CAS":"8065-29-0","Substance Name":"Liotrix","IUPAC Name":"Sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate (2/1/1)","Molecular Formula":"C30H21I7N2Na2O8","SMILES":"[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O","InChI":"InChI=1S/C15H11I4NO4.C15H12I3NO4.2Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);1-4,6,12,20H,5,19H2,(H,21,22);;/q;;2*+1/p-2/t2*12-;;/m00../s1","InChIKey":"LKYWLLWWYBVUPP-XOCLESOZSA-L","Average Mass":1471.815,"Monoisotopic Mass":1471.44062}
{"CAS":"500-24-3","Substance Name":"Barrelene","IUPAC Name":"Bicyclo[2.2.2]octa-2,5,7-triene","Molecular Formula":"C8H8","SMILES":"[H]C12C=CC([H])(C=C1)C=C2","InChI":"InChI=1S/C8H8/c1-2-8-5-3-7(1)4-6-8/h1-8H","InChIKey":"RHCCUQVVABYRDN-UHFFFAOYSA-N","Average Mass":104.152,"Monoisotopic Mass":104.0626}
{"CAS":"5779-39-5","Substance Name":"Desosamine","IUPAC Name":"3,4,6-Trideoxy-3-(dimethylamino)-D-xylo-hexose","Molecular Formula":"C8H17NO3","SMILES":"C[C@@H](O)C[C@@H]([C@@H](O)C=O)N(C)C","InChI":"InChI=1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1","InChIKey":"VTJCSBJRQLZNHE-CSMHCCOUSA-N","Average Mass":175.228,"Monoisotopic Mass":175.12084}
{"CAS":"864814-88-0","Substance Name":"Resminostat","IUPAC Name":"(2E)-3-(1-{4-[(Dimethylamino)methyl]benzene-1-sulfonyl}-1H-pyrrol-3-yl)-N-hydroxyprop-2-enamide","Molecular Formula":"C16H19N3O4S","SMILES":"CN(C)CC1=CC=C(C=C1)S(=O)(=O)N1C=CC(\\C=C\\C(=O)NO)=C1","InChI":"InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+","InChIKey":"FECGNJPYVFEKOD-VMPITWQZSA-N","Average Mass":349.41,"Monoisotopic Mass":349.10963}
{"CAS":"203737-93-3","Substance Name":"3-((2-Aminoethoxy)imino)-5alpha-androstan-6,17-dione","Molecular Formula":"C21H32N2O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=O)[C@@]2([H])CC(CC[C@]12C)=NOCCN","InChI":"InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/t14-,15-,16-,17+,20+,21-/m0/s1","InChIKey":"MPYLDWFDPHRTEG-IFVNMTGRSA-N","Average Mass":360.498,"Monoisotopic Mass":360.24129}
{"CAS":"95-15-8","Substance Name":"Benzothiophene","IUPAC Name":"1-Benzothiophene","Molecular Formula":"C8H6S","SMILES":"S1C=CC2=C1C=CC=C2","InChI":"InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H","InChIKey":"FCEHBMOGCRZNNI-UHFFFAOYSA-N","Average Mass":134.2,"Monoisotopic Mass":134.01902}
{"CAS":"16919-18-9","Substance Name":"Hexafluorophosphate ion","Molecular Formula":"F6P","SMILES":"[F-].[F-].[F-].[F-].[F-].[F-].[P+5]","InChI":"InChI=1S/6FH.P/h6*1H;/q;;;;;;+5/p-6","InChIKey":"HACJTJUWGFVLPM-UHFFFAOYSA-H","Average Mass":144.96473,"Monoisotopic Mass":144.96473}
{"CAS":"8001-54-5","Substance Name":"Benzalkonium chloride"}
{"CAS":"155471-08-2","Substance Name":"JWH 015","IUPAC Name":"(2-Methyl-1-propyl-1H-indol-3-yl)(naphthalen-1-yl)methanone","Molecular Formula":"C23H21NO","SMILES":"CCCN1C(C)=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C23H21NO/c1-3-15-24-16(2)22(20-12-6-7-14-21(20)24)23(25)19-13-8-10-17-9-4-5-11-18(17)19/h4-14H,3,15H2,1-2H3","InChIKey":"LJSBBBWQTLXQEN-UHFFFAOYSA-N","Average Mass":327.427,"Monoisotopic Mass":327.16231}
{"CAS":"3161-99-7","Substance Name":"Hexa-1,3,5-triyne","IUPAC Name":"Hexa-1,3,5-triyne","Molecular Formula":"C6H2","SMILES":"C#CC#CC#C","InChI":"InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H","InChIKey":"MZHROOGPARRVHS-UHFFFAOYSA-N","Average Mass":74.082,"Monoisotopic Mass":74.01565}
{"CAS":"3984-73-4","Substance Name":"Methyllinderone","Molecular Formula":"C17H16O5","SMILES":"COC(\\C=C\\C1=CC=CC=C1)=C1C(=O)C(OC)=C(OC)C1=O","InChI":"InChI=1S/C17H16O5/c1-20-12(10-9-11-7-5-4-6-8-11)13-14(18)16(21-2)17(22-3)15(13)19/h4-10H,1-3H3/b10-9+","InChIKey":"KXRUALBXWXRUTD-MDZDMXLPSA-N","Average Mass":300.31,"Monoisotopic Mass":300.09977}
{"CAS":"50782-69-9","Substance Name":"VX","IUPAC Name":"S-{2-[Di(propan-2-yl)amino]ethyl} O-ethyl methylphosphonothioate","Molecular Formula":"C11H26NO2PS","SMILES":"CCOP(C)(=O)SCCN(C(C)C)C(C)C","InChI":"InChI=1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3","InChIKey":"JJIUCEJQJXNMHV-UHFFFAOYSA-N","Average Mass":267.37,"Monoisotopic Mass":267.14219}
{"CAS":"71159-90-5","Substance Name":"2-(4-Methylcyclohex-3-en-1-yl)propane-2-thiol","IUPAC Name":"2-(4-Methylcyclohex-3-en-1-yl)propane-2-thiol","Molecular Formula":"C10H18S","SMILES":"CC1=CCC(CC1)C(C)(C)S","InChI":"InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3","InChIKey":"ZQPCOAKGRYBBMR-UHFFFAOYSA-N","Average Mass":170.31,"Monoisotopic Mass":170.11292}
{"CAS":"293-42-5","Substance Name":"Heptathiazocane","IUPAC Name":"Heptathiazocane","Molecular Formula":"HNS7","SMILES":"N1SSSSSSS1","InChI":"InChI=1S/HNS7/c1-2-4-6-8-7-5-3-1/h1H","InChIKey":"NLDXLSSPVWXKBF-UHFFFAOYSA-N","Average Mass":239.44,"Monoisotopic Mass":238.8154}
{"CAS":"98-29-3","Substance Name":"4-tert-Butylcatechol","IUPAC Name":"4-tert-Butylbenzene-1,2-diol","Molecular Formula":"C10H14O2","SMILES":"CC(C)(C)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3","InChIKey":"XESZUVZBAMCAEJ-UHFFFAOYSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"606-17-7","Substance Name":"Adipic acid di(3-carboxy-2,4,6-triiodoanilide)","IUPAC Name":"3,3'-[(1,6-Dioxohexane-1,6-diyl)bis(azanediyl)]bis(2,4,6-triiodobenzoic acid)","Molecular Formula":"C20H14I6N2O6","SMILES":"OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C(I)C=C1I","InChI":"InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)","InChIKey":"FFINMCNLQNTKLU-UHFFFAOYSA-N","Average Mass":1139.767,"Monoisotopic Mass":1139.51201}
{"CAS":"67656-42-2","Substance Name":"Onchidal","IUPAC Name":"(1E,3E)-5-(2,2-Dimethyl-6-methylidenecyclohexyl)-3-formylpenta-1,3-dien-1-yl acetate","Molecular Formula":"C17H24O3","SMILES":"CC(=O)O\\C=C\\C(\\C=O)=C/CC1C(=C)CCCC1(C)C","InChI":"InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7+","InChIKey":"BEKQPDFPPJFVJP-AHSQCEKMSA-N","Average Mass":276.376,"Monoisotopic Mass":276.17255}
{"CAS":"364344-56-9","Substance Name":"2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,7-a]indole","Molecular Formula":"C12H14N2","SMILES":"C1CN2C(CCN1)=CC1=CC=CC=C21","InChI":"InChI=1S/C12H14N2/c1-2-4-12-10(3-1)9-11-5-6-13-7-8-14(11)12/h1-4,9,13H,5-8H2","InChIKey":"XORPZYQOYUSNCQ-UHFFFAOYSA-N","Average Mass":186.258,"Monoisotopic Mass":186.1157}
{"CAS":"5823-09-6","Substance Name":"3-[(Diethoxyphosphinyl)oxy]-1-methyl-quinolinium methyl sulfate","IUPAC Name":"3-[(Diethoxyphosphoryl)oxy]-1-methylquinolin-1-ium methyl sulfate","Molecular Formula":"C15H22NO8PS","SMILES":"COS([O-])(=O)=O.CCOP(=O)(OCC)OC1=CC2=CC=CC=C2[N+](C)=C1","InChI":"InChI=1S/C14H19NO4P.CH4O4S/c1-4-17-20(16,18-5-2)19-13-10-12-8-6-7-9-14(12)15(3)11-13;1-5-6(2,3)4/h6-11H,4-5H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1","InChIKey":"YIGJQDOVGHXIJZ-UHFFFAOYSA-M","Average Mass":407.37,"Monoisotopic Mass":407.08038}
{"CAS":"148180-61-4","Substance Name":"Benz[b]indeno[1,2-e]pyran-6,11-dione","IUPAC Name":"Benzo[b]indeno[1,2-e]pyran-6,11-dione","Molecular Formula":"C16H8O3","SMILES":"O=C1C2=C(C3=CC=CC=C13)C(=O)C1=CC=CC=C1O2","InChI":"InChI=1S/C16H8O3/c17-14-11-7-3-4-8-12(11)19-16-13(14)9-5-1-2-6-10(9)15(16)18/h1-8H","InChIKey":"CXXCRLLJRGEAJV-UHFFFAOYSA-N","Average Mass":248.237,"Monoisotopic Mass":248.04734}
{"CAS":"4998-57-6","Substance Name":"DL-Histidine","IUPAC Name":"Histidine","Molecular Formula":"C6H9N3O2","SMILES":"NC(CC1=CN=CN1)C(O)=O","InChI":"InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","InChIKey":"HNDVDQJCIGZPNO-UHFFFAOYSA-N","Average Mass":155.157,"Monoisotopic Mass":155.06948}
{"CAS":"100999-26-6","Substance Name":"Indolophenanthridine","IUPAC Name":"(6aR,12bR)-7-Methyl-4,6,6a,7,8,12b-hexahydroindolo[4,3-ab]phenanthridine","Molecular Formula":"C19H18N2","SMILES":"CN1CC2=C(C=CC=C2)[C@H]2[C@H]1CC1=CNC3=C1C2=CC=C3","InChI":"InChI=1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/t17-,19-/m1/s1","InChIKey":"WRNKIDLXXXIELU-IEBWSBKVSA-N","Average Mass":274.367,"Monoisotopic Mass":274.147}
{"CAS":"17754-44-8","Substance Name":"Atractyloside","Molecular Formula":"C30H44K2O16S2","SMILES":"[K+].[K+].[H][C@]12C[C@@]3(CC[C@]4([H])[C@@H](C[C@H](C[C@@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@H](CO)[C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]1OC(=O)CC(C)C)C(O)=O)[C@@H](O)C2=C","InChI":"InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1","InChIKey":"IUCNQFHEWLYECJ-FNAJZLPOSA-L","Average Mass":802.98,"Monoisotopic Mass":802.13449}
{"CAS":"18909-18-7","Substance Name":"1-(Diphenylmethylene)-4-trityl-2,5-cyclohexadiene","IUPAC Name":"1,1',1''-{[4-(Diphenylmethylidene)cyclohexa-2,5-dien-1-yl]methanetriyl}tribenzene","Molecular Formula":"C38H30","SMILES":"C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C38H30/c1-6-16-30(17-7-1)37(31-18-8-2-9-19-31)32-26-28-36(29-27-32)38(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35/h1-29,36H","InChIKey":"FWSYACUVHKGULL-UHFFFAOYSA-N","Average Mass":486.658,"Monoisotopic Mass":486.23475}
{"CAS":"54125-02-9","Substance Name":"[[(2E)-3-Methoxy-1-methylene-2-propen-1-yl]oxy]trimethylsilane","IUPAC Name":"{[(3E)-4-Methoxybuta-1,3-dien-2-yl]oxy}(trimethyl)silane","Molecular Formula":"C8H16O2Si","SMILES":"CO\\C=C\\C(=C)O[Si](C)(C)C","InChI":"InChI=1S/C8H16O2Si/c1-8(6-7-9-2)10-11(3,4)5/h6-7H,1H2,2-5H3/b7-6+","InChIKey":"SHALBPKEGDBVKK-VOTSOKGWSA-N","Average Mass":172.299,"Monoisotopic Mass":172.09196}
{"CAS":"78-39-7","Substance Name":"Ethane, 1,1,1-triethoxy-","IUPAC Name":"1,1,1-Triethoxyethane","Molecular Formula":"C8H18O3","SMILES":"CCOC(C)(OCC)OCC","InChI":"InChI=1S/C8H18O3/c1-5-9-8(4,10-6-2)11-7-3/h5-7H2,1-4H3","InChIKey":"NDQXKKFRNOPRDW-UHFFFAOYSA-N","Average Mass":162.229,"Monoisotopic Mass":162.12559}
{"CAS":"479-45-8","Substance Name":"Trinitrophenylmethylnitramine","IUPAC Name":"N-Methyl-N-(2,4,6-trinitrophenyl)nitramide","Molecular Formula":"C7H5N5O8","SMILES":"CN(C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3","InChIKey":"AGUIVNYEYSCPNI-UHFFFAOYSA-N","Average Mass":287.144,"Monoisotopic Mass":287.01381}
{"CAS":"511-26-2","Substance Name":"(3beta)-3-Methoxypregn-5-en-20-one","IUPAC Name":"3beta-Methoxypregn-5-en-20-one","Molecular Formula":"C22H34O2","SMILES":"CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(C)=O)[C@@H]3CC=C2C1","InChI":"InChI=1S/C22H34O2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1","InChIKey":"ZVGQOQHAMHMMNE-BIBIXIOVSA-N","Average Mass":330.512,"Monoisotopic Mass":330.25588}
{"CAS":"147362-57-0","Substance Name":"Loviride","IUPAC Name":"2-(2-Acetyl-5-methylanilino)-2-(2,6-dichlorophenyl)acetamide","Molecular Formula":"C17H16Cl2N2O2","SMILES":"CC(=O)C1=CC=C(C)C=C1NC(C(N)=O)C1=C(Cl)C=CC=C1Cl","InChI":"InChI=1/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)","InChIKey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","Average Mass":351.23,"Monoisotopic Mass":350.05888}
{"CAS":"20408-92-8","Substance Name":"2-(4-Hdroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol","IUPAC Name":"2-(4-Hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-1-benzopyran-3,4,5,7-tetrol","Molecular Formula":"C16H18O7","SMILES":"COC1=C(O)C=CC(=C1)C1OC2C=C(O)C=C(O)C2C(O)C1O","InChI":"InChI=1/C16H18O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,12-21H,1H3","InChIKey":"ZZNPEGJLMUWYNN-UHFFFAOYSA-N","Average Mass":322.313,"Monoisotopic Mass":322.10525}
{"CAS":"7339-87-9","Substance Name":"4-Hydroxyphenylacetaldehyde","IUPAC Name":"(4-Hydroxyphenyl)acetaldehyde","Molecular Formula":"C8H8O2","SMILES":"OC1=CC=C(CC=O)C=C1","InChI":"InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2","InChIKey":"IPRPPFIAVHPVJH-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"3562-84-3","Substance Name":"Benzbromarone","IUPAC Name":"(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone","Molecular Formula":"C17H12Br2O3","SMILES":"CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=CC=CC=C2O1","InChI":"InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3","InChIKey":"WHQCHUCQKNIQEC-UHFFFAOYSA-N","Average Mass":424.088,"Monoisotopic Mass":421.91532}
{"CAS":"58911-04-9","Substance Name":"Decarbamoylsaxitoxin","IUPAC Name":"(3aS,4R,10aS)-2,6-Diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H,10H-pyrrolo[1,2-c]purine-10,10-diol","Molecular Formula":"C9H16N6O3","SMILES":"NC1=N[C@@]23[C@@H](N1)[C@H](CO)N=C(N)N2CCC3(O)O","InChI":"InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1","InChIKey":"VRRIYZJUSNMZMP-PJPYAQQDSA-N","Average Mass":256.266,"Monoisotopic Mass":256.12839}
{"CAS":"123-30-8","Substance Name":"4-Aminophenol","IUPAC Name":"4-Aminophenol","Molecular Formula":"C6H7NO","SMILES":"NC1=CC=C(O)C=C1","InChI":"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","InChIKey":"PLIKAWJENQZMHA-UHFFFAOYSA-N","Average Mass":109.128,"Monoisotopic Mass":109.05276}
{"CAS":"29410-13-7","Substance Name":"5-HYDROXYHYDANTOIN","IUPAC Name":"5-Hydroxyimidazolidine-2,4-dione","Molecular Formula":"C3H4N2O3","SMILES":"OC1NC(=O)NC1=O","InChI":"InChI=1S/C3H4N2O3/c6-1-2(7)5-3(8)4-1/h1,6H,(H2,4,5,7,8)","InChIKey":"WYLUZALOENCNQU-UHFFFAOYSA-N","Average Mass":116.076,"Monoisotopic Mass":116.02219}
{"CAS":"57130-04-8","Substance Name":"Cannabichromevarin","Molecular Formula":"C19H26O2","SMILES":"CCCC1=CC(O)=C2C=C[C@@](C)(CCC=C(C)C)OC2=C1","InChI":"InChI=1S/C19H26O2/c1-5-7-15-12-17(20)16-9-11-19(4,21-18(16)13-15)10-6-8-14(2)3/h8-9,11-13,20H,5-7,10H2,1-4H3/t19-/m1/s1","InChIKey":"AAXZFUQLLRMVOG-LJQANCHMSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"65617-86-9","Substance Name":"Avizafone","IUPAC Name":"L-Lysyl-N-(2-benzoyl-4-chlorophenyl)-N-methylglycinamide","Molecular Formula":"C22H27ClN4O3","SMILES":"CN(C(=O)CNC(=O)[C@@H](N)CCCCN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1","InChIKey":"LTKOVYBBGBGKTA-SFHVURJKSA-N","Average Mass":430.93,"Monoisotopic Mass":430.17717}
{"CAS":"2917-26-2","Substance Name":"1-Hexadecanethiol","IUPAC Name":"Hexadecane-1-thiol","Molecular Formula":"C16H34S","SMILES":"CCCCCCCCCCCCCCCCS","InChI":"InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3","InChIKey":"ORTRWBYBJVGVQC-UHFFFAOYSA-N","Average Mass":258.51,"Monoisotopic Mass":258.23812}
{"CAS":"84-19-5","Substance Name":"Dienestrol diacetate","IUPAC Name":"(Hexa-2,4-diene-3,4-diyl)di(4,1-phenylene) diacetate","Molecular Formula":"C22H22O4","SMILES":"CC=C(C(=CC)C1=CC=C(OC(C)=O)C=C1)C1=CC=C(OC(C)=O)C=C1","InChI":"InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3","InChIKey":"YWLLGDVBTLPARJ-UHFFFAOYSA-N","Average Mass":350.414,"Monoisotopic Mass":350.15181}
{"CAS":"140924-01-2","Substance Name":"Fumiquinazoline C","IUPAC Name":"(1S,2'S,3S,5R,9'aS)-1,2'-Dimethyl-1',4,5,9'a-tetrahydrospiro[1,5-(epiminomethano)[1,4]oxazepino[3,4-b]quinazoline-3,9'-imidazo[1,2-a]indole]-3',7,13(1H,2'H)-trione","Molecular Formula":"C24H21N5O4","SMILES":"[H][C@]12N[C@@H](C)C(=O)N1C1=C(C=CC=C1)[C@@]21C[C@H]2N3C(=O)C4=C(C=CC=C4)N=C3[C@@](C)(NC2=O)O1","InChI":"InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23-,24-/m0/s1","InChIKey":"POEYRUBMWIOMTB-LTQSKDJASA-N","Average Mass":443.463,"Monoisotopic Mass":443.15935}
{"CAS":"60144-50-5","Substance Name":"Superphane","IUPAC Name":"Heptacyclo[16.6.0.0~2,9~.0~5,22~.0~6,13~.0~10,17~.0~14,21~]tetracosa-1,5,9,13,17,21-hexaene (non-preferred name)","Molecular Formula":"C24H24","SMILES":"C1CC2=C3CCC4=C1C1=C5CCC(=C2CC1)C1=C3CCC4=C5CC1","InChI":"InChI=1S/C24H24/c1-2-14-17-5-3-15-13(1)16-4-6-18(14)22-10-8-20(16)23-11-12-24(22)21(17)9-7-19(15)23/h1-12H2","InChIKey":"BVTYOCKAKQQPEE-UHFFFAOYSA-N","Average Mass":312.456,"Monoisotopic Mass":312.1878}
{"CAS":"115-11-7","Substance Name":"Isobutene","IUPAC Name":"2-Methylprop-1-ene","Molecular Formula":"C4H8","SMILES":"CC(C)=C","InChI":"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3","InChIKey":"VQTUBCCKSQIDNK-UHFFFAOYSA-N","Average Mass":56.108,"Monoisotopic Mass":56.0626}
{"CAS":"226954-04-7","Substance Name":"Emapunil","IUPAC Name":"N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide","Molecular Formula":"C23H23N5O2","SMILES":"CCN(CC1=CC=CC=C1)C(=O)CN1C(=O)N(C)C2=CN=C(N=C12)C1=CC=CC=C1","InChI":"InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3","InChIKey":"NBMBIEOUVBHEBM-UHFFFAOYSA-N","Average Mass":401.47,"Monoisotopic Mass":401.18518}
{"CAS":"306-83-2","Substance Name":"2,2-Dichloro-1,1,1-trifluoroethane","IUPAC Name":"2,2-Dichloro-1,1,1-trifluoroethane","Molecular Formula":"C2HCl2F3","SMILES":"FC(F)(F)C(Cl)Cl","InChI":"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H","InChIKey":"OHMHBGPWCHTMQE-UHFFFAOYSA-N","Average Mass":152.93,"Monoisotopic Mass":151.94074}
{"CAS":"184220-36-8","Substance Name":"(E)-1-(1-(3-(Pyridin-3-yl)phenyl)-1H-benzo(d)imidazol-5-yl)ethanone O-ethyl oxime","Molecular Formula":"C22H20N4O","SMILES":"CCO\\N=C(/C)C1=CC=C2N(C=NC2=C1)C1=CC=CC(=C1)C1=CC=CN=C1","InChI":"InChI=1S/C22H20N4O/c1-3-27-25-16(2)17-9-10-22-21(13-17)24-15-26(22)20-8-4-6-18(12-20)19-7-5-11-23-14-19/h4-15H,3H2,1-2H3/b25-16+","InChIKey":"NHJFEXZXSCFYRX-PCLIKHOPSA-N","Average Mass":356.429,"Monoisotopic Mass":356.16371}
{"CAS":"7783-18-8","Substance Name":"Ammonium thiosulfate","IUPAC Name":"Diammonium sulfurothioate","Molecular Formula":"H8N2O3S2","SMILES":"[NH4+].[NH4+].[O-]S([S-])(=O)=O","InChI":"InChI=1S/2H3N.H2O3S2/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)","InChIKey":"XYXNTHIYBIDHGM-UHFFFAOYSA-N","Average Mass":148.2,"Monoisotopic Mass":147.99763}
{"CAS":"151-01-9","Substance Name":"O-Ethyl hydrogen carbonodithioate","IUPAC Name":"O-Ethyl hydrogen carbonodithioate","Molecular Formula":"C3H6OS2","SMILES":"CCOC(S)=S","InChI":"InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)","InChIKey":"ZOOODBUHSVUZEM-UHFFFAOYSA-N","Average Mass":122.2,"Monoisotopic Mass":121.98601}
{"CAS":"54704-34-6","Substance Name":"alpha-Methylcyclohexaneethanamine","IUPAC Name":"1-Cyclohexylpropan-2-amine","Molecular Formula":"C9H19N","SMILES":"CC(N)CC1CCCCC1","InChI":"InChI=1/C9H19N/c1-8(10)7-9-5-3-2-4-6-9/h8-9H,2-7,10H2,1H3","InChIKey":"GIXSTBOIKJPUKD-UHFFFAOYSA-N","Average Mass":141.258,"Monoisotopic Mass":141.15175}
{"CAS":"588-05-6","Substance Name":"3-Tyramine","IUPAC Name":"3-(2-Aminoethyl)phenol","Molecular Formula":"C8H11NO","SMILES":"NCCC1=CC(O)=CC=C1","InChI":"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","InChIKey":"GHFGJTVYMNRGBY-UHFFFAOYSA-N","Average Mass":137.182,"Monoisotopic Mass":137.08406}
{"CAS":"427-00-9","Substance Name":"Desomorphine","IUPAC Name":"17-Methyl-5alpha-4,5-epoxymorphinan-3-ol","Molecular Formula":"C17H21NO2","SMILES":"CN1CC[C@]23[C@@H]4CCC[C@H]2[C@H]1CC1=C3C(O4)=C(O)C=C1","InChI":"InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1","InChIKey":"LNNWVNGFPYWNQE-GMIGKAJZSA-N","Average Mass":271.36,"Monoisotopic Mass":271.15723}
{"CAS":"100507-74-2","Substance Name":"4-Acetyl-3-methoxy-5-methylbenzoic acid","Molecular Formula":"C11H12O4","SMILES":"COC1=C(C(C)=O)C(C)=CC(=C1)C(O)=O","InChI":"InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)","InChIKey":"GWSISRLRTQOQNE-UHFFFAOYSA-N","Average Mass":208.213,"Monoisotopic Mass":208.07356}
{"CAS":"13472-33-8","Substance Name":"Sodium perrhenate (NaReO4)","IUPAC Name":"Sodium tetrakis(oxido)rhenate(1-)","Molecular Formula":"NaO4Re","SMILES":"[Na+].O=[Re-](=O)(=O)=O","InChI":"InChI=1S/Na.4O.Re/q+1;;;;;-1","InChIKey":"WMSZIRPHSYIIAB-UHFFFAOYSA-N","Average Mass":273.193,"Monoisotopic Mass":273.92518}
{"CAS":"388630-36-2","Substance Name":"(alphaR)-1-[[(5-Ethyl-1,3,4-thiadiazol-2-yl)amino]carbonyl]-a-propylcyclopentanepropanoic acid","Molecular Formula":"C16H25N3O3S","SMILES":"CCC[C@H](CC1(CCCC1)C(=O)NC1=NN=C(CC)S1)C(O)=O","InChI":"InChI=1/C16H25N3O3S/c1-3-7-11(13(20)21)10-16(8-5-6-9-16)14(22)17-15-19-18-12(4-2)23-15/h11H,3-10H2,1-2H3,(H,20,21)(H,17,19,22)/t11-/s2","InChIKey":"FWXXCSISWQQOGS-LDGXTIHJNA-N","Average Mass":339.45,"Monoisotopic Mass":339.16166}
{"CAS":"1585984-95-7","Substance Name":"Pegvaliase","Molecular Formula":"C15H30N2O5","SMILES":"COCCOCCCCCC(=O)NCCCC[C@H](N)C(O)=O","InChI":"InChI=1S/C15H30N2O5/c1-21-11-12-22-10-6-2-3-8-14(18)17-9-5-4-7-13(16)15(19)20/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1","InChIKey":"NPOCDVAOUKODSQ-ZDUSSCGKSA-N","Average Mass":318.414,"Monoisotopic Mass":318.21547}
{"CAS":"2464-23-5","Substance Name":"3-Mercaptopyruvic acid","IUPAC Name":"2-Oxo-3-sulfanylpropanoic acid","Molecular Formula":"C3H4O3S","SMILES":"OC(=O)C(=O)CS","InChI":"InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)","InChIKey":"OJOLFAIGOXZBCI-UHFFFAOYSA-N","Average Mass":120.12,"Monoisotopic Mass":119.98811}
{"CAS":"360-65-6","Substance Name":"Glycodeoxycholic acid","Molecular Formula":"C26H45NO4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCNCC(O)=O","InChI":"InChI=1S/C26H45NO4/c1-16(5-4-12-27-15-24(30)31)20-8-9-21-19-7-6-17-13-18(28)10-11-25(17,2)22(19)14-23(29)26(20,21)3/h16-23,27-29H,4-15H2,1-3H3,(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1","InChIKey":"SJBHFAAZLAILHS-VAYUFCLWSA-N","Average Mass":435.649,"Monoisotopic Mass":435.33486}
{"CAS":"156497-23-3","Substance Name":"Hydroxytropacocaine","IUPAC Name":"(1R,3R,5R)-1-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate","Molecular Formula":"C15H19NO3","SMILES":"CN1[C@@H]2CC[C@@]1(O)C[C@@H](C2)OC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C15H19NO3/c1-16-12-7-8-15(16,18)10-13(9-12)19-14(17)11-5-3-2-4-6-11/h2-6,12-13,18H,7-10H2,1H3/t12-,13-,15-/m1/s1","InChIKey":"XJPJWHPAEMZDER-UMVBOHGHSA-N","Average Mass":261.321,"Monoisotopic Mass":261.13649}
{"CAS":"13446-75-8","Substance Name":"rubidium hydride","IUPAC Name":"Rubidium hydride","Molecular Formula":"HRb","SMILES":"[H-].[Rb+]","InChI":"InChI=1S/Rb.H/q+1;-1","InChIKey":"FABXTBQKJHJDMC-UHFFFAOYSA-N","Average Mass":86.476,"Monoisotopic Mass":85.91961}
{"CAS":"602-85-7","Substance Name":"(6-Methyl-9,10-didehydroergolin-8-yl)methanol","IUPAC Name":"(6-Methyl-9,10-didehydroergolin-8-yl)methanol","Molecular Formula":"C16H18N2O","SMILES":"CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13","InChI":"InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3","InChIKey":"BIXJFIJYBLJTMK-UHFFFAOYSA-N","Average Mass":254.333,"Monoisotopic Mass":254.14191}
{"CAS":"70213-45-5","Substance Name":"Macromomycin I protein","IUPAC Name":"Methyl 7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate","Molecular Formula":"C12H11NO5","SMILES":"COC(=O)C1=C2NC(=O)C(=C)OC2=CC(OC)=C1","InChI":"InChI=1S/C12H11NO5/c1-6-11(14)13-10-8(12(15)17-3)4-7(16-2)5-9(10)18-6/h4-5H,1H2,2-3H3,(H,13,14)","InChIKey":"HXKWEZFTHHFQMB-UHFFFAOYSA-N","Average Mass":249.222,"Monoisotopic Mass":249.06372}
{"CAS":"76719-54-5","Substance Name":"Cyclobutanetetrone","Molecular Formula":"C4O4","SMILES":"[O]C1=C([O])C(=O)C1=O","InChI":"InChI=1S/C4O4/c5-1-2(6)4(8)3(1)7","InChIKey":"KDAVZOLBYGNLGF-UHFFFAOYSA-N","Average Mass":112.04,"Monoisotopic Mass":111.97966}
{"CAS":"108319-06-8","Substance Name":"Temafloxacin","IUPAC Name":"1-(2,4-Difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C21H18F3N3O3","SMILES":"CC1CN(CCN1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O","InChI":"InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)","InChIKey":"QKDHBVNJCZBTMR-UHFFFAOYSA-N","Average Mass":417.388,"Monoisotopic Mass":417.13003}
{"CAS":"22293-47-6","Substance Name":"3-(1-Methyl-2-phenylethyl)sydnone imine, monohydrochloride","Molecular Formula":"C11H13N3O","SMILES":"CC(CC1=CC=CC=C1)[N+]1=NOC([NH-])=C1","InChI":"InChI=1/C11H13N3O/c1-9(14-8-11(12)15-13-14)7-10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3","InChIKey":"HFLCEELTJROKMJ-UHFFFAOYNA-N","Average Mass":203.245,"Monoisotopic Mass":203.10586}
{"CAS":"78-53-5","Substance Name":"Amiton","IUPAC Name":"S-[2-(Diethylamino)ethyl] O,O-diethyl phosphorothioate","Molecular Formula":"C10H24NO3PS","SMILES":"CCOP(=O)(OCC)SCCN(CC)CC","InChI":"InChI=1S/C10H24NO3PS/c1-5-11(6-2)9-10-16-15(12,13-7-3)14-8-4/h5-10H2,1-4H3","InChIKey":"PJISLFCKHOHLLP-UHFFFAOYSA-N","Average Mass":269.34,"Monoisotopic Mass":269.12145}
{"CAS":"79605-60-0","Substance Name":"1,2-Dihydro-2-naphthalenamine","IUPAC Name":"1,2-Dihydronaphthalen-2-amine","Molecular Formula":"C10H11N","SMILES":"NC1CC2=CC=CC=C2C=C1","InChI":"InChI=1/C10H11N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-6,10H,7,11H2","InChIKey":"SHLZSYAMFQNEOF-UHFFFAOYSA-N","Average Mass":145.205,"Monoisotopic Mass":145.08915}
{"CAS":"24365-47-7","Substance Name":"Leupeptin","IUPAC Name":"N-Acetyl-L-leucyl-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-L-leucinamide","Molecular Formula":"C20H38N6O4","SMILES":"CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C=O","InChI":"InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1","InChIKey":"GDBQQVLCIARPGH-ULQDDVLXSA-N","Average Mass":426.562,"Monoisotopic Mass":426.29545}
{"CAS":"5188-07-8","Substance Name":"Sodium thiomethoxide","IUPAC Name":"Sodium methanethiolate","Molecular Formula":"CH3NaS","SMILES":"[Na+].C[S-]","InChI":"InChI=1S/CH4S.Na/c1-2;/h2H,1H3;/q;+1/p-1","InChIKey":"RMBAVIFYHOYIFM-UHFFFAOYSA-M","Average Mass":70.08,"Monoisotopic Mass":69.98532}
{"CAS":"2390036-46-9","Substance Name":"Methyl (2S)-2-({[1-(4-fluorobutyl)-1H-indazol-3-yl]carbonyl}amino)-3,3-dimethylbutanoate","IUPAC Name":"Methyl N-[1-(4-fluorobutyl)-1H-indazole-3-carbonyl]-3-methyl-L-valinate","Molecular Formula":"C19H26FN3O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=NN(CCCCF)C2=C1C=CC=C2)C(C)(C)C","InChI":"InChI=1S/C19H26FN3O3/c1-19(2,3)16(18(25)26-4)21-17(24)15-13-9-5-6-10-14(13)23(22-15)12-8-7-11-20/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,21,24)/t16-/m1/s1","InChIKey":"GZGKSDAMWRWYOZ-MRXNPFEDSA-N","Average Mass":363.433,"Monoisotopic Mass":363.19582}
{"CAS":"4619-20-9","Substance Name":"3-(4-Methylbenzoyl)propionic acid","IUPAC Name":"4-(4-Methylphenyl)-4-oxobutanoic acid","Molecular Formula":"C11H12O3","SMILES":"CC1=CC=C(C=C1)C(=O)CCC(O)=O","InChI":"InChI=1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)","InChIKey":"OEEUWZITKKSXAZ-UHFFFAOYSA-N","Average Mass":192.214,"Monoisotopic Mass":192.07864}
{"CAS":"61-74-5","Substance Name":"Domoxin","IUPAC Name":"1-Benzyl-1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]hydrazine","Molecular Formula":"C16H18N2O2","SMILES":"NN(CC1COC2=CC=CC=C2O1)CC1=CC=CC=C1","InChI":"InChI=1/C16H18N2O2/c17-18(10-13-6-2-1-3-7-13)11-14-12-19-15-8-4-5-9-16(15)20-14/h1-9,14H,10-12,17H2","InChIKey":"IXTXYSAWZICAPV-UHFFFAOYSA-N","Average Mass":270.332,"Monoisotopic Mass":270.13683}
{"CAS":"441-61-2","Substance Name":"N-Ethyl-N-methyl-4,4-di(thiophen-2-yl)but-3-en-2-amine","IUPAC Name":"N-Ethyl-N-methyl-4,4-di(thiophen-2-yl)but-3-en-2-amine","Molecular Formula":"C15H19NS2","SMILES":"CCN(C)C(C)C=C(C1=CC=CS1)C1=CC=CS1","InChI":"InChI=1/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3","InChIKey":"MORSAEFGQPDBKM-UHFFFAOYSA-N","Average Mass":277.44,"Monoisotopic Mass":277.09589}
{"CAS":"611-73-4","Substance Name":"Phenylglyoxylic acid","IUPAC Name":"Oxo(phenyl)acetic acid","Molecular Formula":"C8H6O3","SMILES":"OC(=O)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)","InChIKey":"FAQJJMHZNSSFSM-UHFFFAOYSA-N","Average Mass":150.133,"Monoisotopic Mass":150.03169}
{"CAS":"12508-91-7","Substance Name":"Lithium Ruthenate","Molecular Formula":"Li2O3Ru","SMILES":"[Li+].[Li+].[O-][Ru]([O-])=O","InChI":"InChI=1S/2Li.3O.Ru/q2*+1;;2*-1;","InChIKey":"YDDSSMAAWNLGBJ-UHFFFAOYSA-N","Average Mass":162.95,"Monoisotopic Mass":163.9211}
{"CAS":"91-16-7","Substance Name":"1,2-Dimethoxybenzene","IUPAC Name":"1,2-Dimethoxybenzene","Molecular Formula":"C8H10O2","SMILES":"COC1=CC=CC=C1OC","InChI":"InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3","InChIKey":"ABDKAPXRBAPSQN-UHFFFAOYSA-N","Average Mass":138.166,"Monoisotopic Mass":138.06808}
{"CAS":"31610-86-3","Substance Name":"(+/-)-Methylhomatropine","IUPAC Name":"(1R,3r,5S)-3-{[Hydroxy(phenyl)acetyl]oxy}-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium","Molecular Formula":"C17H24NO3","SMILES":"C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1","InChI":"InChI=1/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15+,16?","InChIKey":"WKWOJBUWWZTUQV-SPUOUPEWSA-N","Average Mass":290.382,"Monoisotopic Mass":290.17507}
{"CAS":"12089-15-5","Substance Name":"Tricarbonyl[(1,2,3,4,5,6-nu)-1,3,5-trimethylbenzene]molybdenum","Molecular Formula":"C12H12MoO3","SMILES":"[Mo].[C-]#[O+].[C-]#[O+].[C-]#[O+].Cc1cc(C)cc(C)c1","Average Mass":300.18,"Monoisotopic Mass":301.98405}
{"CAS":"223673-61-8","Substance Name":"Mirabegron","Molecular Formula":"C21H24N4O2S","SMILES":"[H]OC([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])N([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(N([H])C(=O)C([H])([H])C2=C([H])SC(=N2)N([H])[H])C([H])=C1[H]","InChI":"InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1","InChIKey":"PBAPPPCECJKMCM-IBGZPJMESA-N","Average Mass":396.51,"Monoisotopic Mass":396.162}
{"CAS":"527-53-7","Substance Name":"1,2,3,5-Tetramethylbenzene","IUPAC Name":"1,2,3,5-Tetramethylbenzene","Molecular Formula":"C10H14","SMILES":"CC1=CC(C)=C(C)C(C)=C1","InChI":"InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3","InChIKey":"BFIMMTCNYPIMRN-UHFFFAOYSA-N","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"152459-95-5","Substance Name":"Imatinib","IUPAC Name":"4-[(4-Methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide","Molecular Formula":"C29H31N7O","SMILES":"CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CC=CN=C3)=C(C)C=C2)CC1","InChI":"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)","InChIKey":"KTUFNOKKBVMGRW-UHFFFAOYSA-N","Average Mass":493.615,"Monoisotopic Mass":493.25901}
{"CAS":"76-47-1","Substance Name":"Hydrocortamate","Molecular Formula":"C27H41NO6","SMILES":"[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1","InChIKey":"FWFVLWGEFDIZMJ-FOMYWIRZSA-N","Average Mass":475.626,"Monoisotopic Mass":475.29339}
{"CAS":"94535-51-0","Substance Name":"(+)-Cromakalim","IUPAC Name":"(3R,4S)-3-Hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-6-carbonitrile","Molecular Formula":"C16H18N2O3","SMILES":"CC1(C)OC2=CC=C(C=C2[C@@H]([C@H]1O)N1CCCC1=O)C#N","InChI":"InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m0/s1","InChIKey":"TVZCRIROJQEVOT-LSDHHAIUSA-N","Average Mass":286.331,"Monoisotopic Mass":286.13174}
{"CAS":"58665-96-6","Substance Name":"Cefazaflur","IUPAC Name":"(6R,7R)-3-{[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-7-{2-[(trifluoromethyl)sulfanyl]acetamido}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C13H13F3N6O4S3","SMILES":"CN1N=NN=C1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSC(F)(F)F)C2=O)C(O)=O","InChI":"InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)/t7-,10-/m1/s1","InChIKey":"HGXLJRWXCXSEJO-GMSGAONNSA-N","Average Mass":470.46,"Monoisotopic Mass":470.01125}
{"CAS":"123663-49-0","Substance Name":"Iguratimod","IUPAC Name":"N-{7-[(Methanesulfonyl)amino]-4-oxo-6-phenoxy-4H-1-benzopyran-3-yl}formamide","Molecular Formula":"C17H14N2O6S","SMILES":"CS(=O)(=O)NC1=CC2=C(C=C1OC1=CC=CC=C1)C(=O)C(NC=O)=CO2","InChI":"InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)","InChIKey":"ANMATWQYLIFGOK-UHFFFAOYSA-N","Average Mass":374.37,"Monoisotopic Mass":374.05726}
{"CAS":"104-04-1","Substance Name":"Acetamide, N-(4-nitrophenyl)-","IUPAC Name":"N-(4-Nitrophenyl)acetamide","Molecular Formula":"C8H8N2O3","SMILES":"CC(=O)NC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)","InChIKey":"NQRLPDFELNCFHW-UHFFFAOYSA-N","Average Mass":180.163,"Monoisotopic Mass":180.05349}
{"CAS":"154-42-7","Substance Name":"6-Thioguanine","IUPAC Name":"2-Amino-1,7-dihydro-6H-purine-6-thione","Molecular Formula":"C5H5N5S","SMILES":"NC1=NC2=C(NC=N2)C(=S)N1","InChI":"InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","InChIKey":"WYWHKKSPHMUBEB-UHFFFAOYSA-N","Average Mass":167.19,"Monoisotopic Mass":167.02657}
{"CAS":"31234-26-1","Substance Name":"(OC-6-11)-Rhenium chloride (ReCl6)","IUPAC Name":"Rhenium(6+) hexachloride","Molecular Formula":"Cl6Re","SMILES":"Cl[Re](Cl)(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/6ClH.Re/h6*1H;/q;;;;;;+6/p-6","InChIKey":"GSGIQJBJGSKCDZ-UHFFFAOYSA-H","Average Mass":398.91,"Monoisotopic Mass":396.76887}
{"CAS":"5334-23-6","Substance Name":"Tisopurine","IUPAC Name":"1,2-Dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione","Molecular Formula":"C5H4N4S","SMILES":"S=C1N=CN=C2NNC=C12","InChI":"InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)","InChIKey":"PYAOPMWCFSVFOT-UHFFFAOYSA-N","Average Mass":152.18,"Monoisotopic Mass":152.01567}
{"CAS":"149709-44-4","Substance Name":"LBQ-657","IUPAC Name":"(2R,4S)-5-([1,1'-Biphenyl]-4-yl)-4-(3-carboxypropanamido)-2-methylpentanoic acid","Molecular Formula":"C22H25NO5","SMILES":"C[C@H](C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O)C(O)=O","InChI":"InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1","InChIKey":"DOBNVUFHFMVMDB-BEFAXECRSA-N","Average Mass":383.444,"Monoisotopic Mass":383.17327}
{"CAS":"379-68-0","Substance Name":"18-Hydroxy-11-deoxycorticosterone","IUPAC Name":"18,21-Dihydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12CO)C(=O)CO","InChI":"InChI=1S/C21H30O4/c1-20-8-6-14(24)10-13(20)2-3-15-16(20)7-9-21(12-23)17(15)4-5-18(21)19(25)11-22/h10,15-18,22-23H,2-9,11-12H2,1H3/t15-,16+,17+,18-,20+,21-/m1/s1","InChIKey":"VPJHREHKRNIYDB-TZGXILGRSA-N","Average Mass":346.467,"Monoisotopic Mass":346.21441}
{"CAS":"62251-96-1","Substance Name":"Coronatine","IUPAC Name":"(1S,2S)-2-Ethyl-1-{[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbonyl]amino}cyclopropane-1-carboxylic acid","Molecular Formula":"C18H25NO4","SMILES":"[H][C@]12CCC(=O)[C@@]1([H])C[C@@H](CC)C=C2C(=O)N[C@]1(C[C@@H]1CC)C(O)=O","InChI":"InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1","InChIKey":"FMGBNISRFNDECK-CZSBRECXSA-N","Average Mass":319.401,"Monoisotopic Mass":319.17836}
{"CAS":"77-67-8","Substance Name":"Ethosuximide","IUPAC Name":"3-Ethyl-3-methylpyrrolidine-2,5-dione","Molecular Formula":"C7H11NO2","SMILES":"CCC1(C)CC(=O)NC1=O","InChI":"InChI=1/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)","InChIKey":"HAPOVYFOVVWLRS-UHFFFAOYSA-N","Average Mass":141.17,"Monoisotopic Mass":141.07898}
{"CAS":"17949-65-4","Substance Name":"Zinc picolinate","IUPAC Name":"Zinc dipyridine-2-carboxylate","Molecular Formula":"C12H8N2O4Zn","SMILES":"[Zn++].[O-]C(=O)C1=CC=CC=N1.[O-]C(=O)C1=CC=CC=N1","InChI":"InChI=1S/2C6H5NO2.Zn/c2*8-6(9)5-3-1-2-4-7-5;/h2*1-4H,(H,8,9);/q;;+2/p-2","InChIKey":"NHVUUBRKFZWXRN-UHFFFAOYSA-L","Average Mass":309.59,"Monoisotopic Mass":307.97755}
{"CAS":"530-48-3","Substance Name":"Benzene, 1,1'-ethenylidenebis-","IUPAC Name":"1,1'-(Ethene-1,1-diyl)dibenzene","Molecular Formula":"C14H12","SMILES":"C=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H12/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H2","InChIKey":"ZMYIIHDQURVDRB-UHFFFAOYSA-N","Average Mass":180.25,"Monoisotopic Mass":180.0939}
{"CAS":"112924-45-5","Substance Name":"Dexanabinol","IUPAC Name":"(6aS,10aS)-9-(Hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C25H38O3","SMILES":"CCCCCCC(C)(C)C1=CC(O)=C2[C@H]3CC(CO)=CC[C@@H]3C(C)(C)OC2=C1","InChI":"InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1","InChIKey":"SSQJFGMEZBFMNV-PMACEKPBSA-N","Average Mass":386.576,"Monoisotopic Mass":386.2821}
{"CAS":"1392312-45-6","Substance Name":"BMS-955176","Molecular Formula":"C42H62N2O4S","SMILES":"CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC=C(C=C6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1","InChI":"InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1","InChIKey":"XDMUFNNPLXHNKA-ZTESCHFWSA-N","Average Mass":691.03,"Monoisotopic Mass":690.44303}
{"CAS":"1302-78-9","Substance Name":"Bentonite"}
{"CAS":"678-26-2","Substance Name":"Perflenapent","IUPAC Name":"Dodecafluoropentane","Molecular Formula":"C5F12","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17","InChIKey":"NJCBUSHGCBERSK-UHFFFAOYSA-N","Average Mass":288.036,"Monoisotopic Mass":287.98084}
{"CAS":"4661-65-8","Substance Name":"Estriol 3-sulfate 16alpha-glucuronide","IUPAC Name":"17beta-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16alpha-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C24H32O12S","SMILES":"[H][C@@]1(O[C@@H]2C[C@H]3[C@@H]4CCC5=C(C=CC(OS(O)(=O)=O)=C5)[C@H]4CC[C@]3(C)[C@H]2O)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1","InChIKey":"ATNWFRGUDKUYOG-JRSYHJKYSA-N","Average Mass":544.57,"Monoisotopic Mass":544.16145}
{"CAS":"NOCAS_1045924","Substance Name":"(2Z,4Z,6Z,8Z)-Thionine","Molecular Formula":"C8H8S","SMILES":"S1\\C=C/C=C\\C=C/C=C\\1","InChI":"InChI=1S/C8H8S/c1-2-4-6-8-9-7-5-3-1/h1-8H/b3-1-,4-2-,7-5-,8-6-","InChIKey":"KUUVQVSHGLHAKZ-KZPCVFJPSA-N","Average Mass":136.21,"Monoisotopic Mass":136.03467}
{"CAS":"19022-77-6","Substance Name":"Aluminium acetoacetate","Molecular Formula":"C12H15AlO9","SMILES":"[Al+3].CC(=O)CC([O-])=O.CC(=O)CC([O-])=O.CC(=O)CC([O-])=O","InChI":"InChI=1S/3C4H6O3.Al/c3*1-3(5)2-4(6)7;/h3*2H2,1H3,(H,6,7);/q;;;+3/p-3","InChIKey":"DEVXQDKRGJCZMV-UHFFFAOYSA-K","Average Mass":330.225,"Monoisotopic Mass":330.05315}
{"CAS":"572-32-7","Substance Name":"Ayanin","IUPAC Name":"5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O7","SMILES":"COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC(O)=C(OC)C=C1","InChI":"InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","InChIKey":"KPCRYSMUMBNTCK-UHFFFAOYSA-N","Average Mass":344.319,"Monoisotopic Mass":344.0896}
{"CAS":"12280-01-2","Substance Name":"Dizinc 6,6'-oxydi(2,4-boroxindiolate)","IUPAC Name":"Dizinc 6,6'-oxydi[1,3,5,2,4,6-trioxatriborinane-2,4-bis(olate)]","Molecular Formula":"B6O11Zn2","SMILES":"[Zn++].[Zn++].[O-]B1OB([O-])OB(OB2OB([O-])OB([O-])O2)O1","InChI":"InChI=1S/B6O11.2Zn/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6;;/q-4;2*+2","InChIKey":"OSCNPXVSIROURX-UHFFFAOYSA-N","Average Mass":371.61,"Monoisotopic Mass":369.85818}
{"CAS":"13946-02-6","Substance Name":"Iproheptine","IUPAC Name":"6-Methyl-N-(propan-2-yl)heptan-2-amine","Molecular Formula":"C11H25N","SMILES":"CC(C)CCCC(C)NC(C)C","InChI":"InChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3","InChIKey":"NKGYBXHAQAKSSG-UHFFFAOYSA-N","Average Mass":171.328,"Monoisotopic Mass":171.1987}
{"CAS":"4986-89-4","Substance Name":"Pentaerythritol tetraacrylate","IUPAC Name":"2,2-Bis{[(prop-2-enoyl)oxy]methyl}propane-1,3-diyl diprop-2-enoate","Molecular Formula":"C17H20O8","SMILES":"C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C","InChI":"InChI=1S/C17H20O8/c1-5-13(18)22-9-17(10-23-14(19)6-2,11-24-15(20)7-3)12-25-16(21)8-4/h5-8H,1-4,9-12H2","InChIKey":"KNSXNCFKSZZHEA-UHFFFAOYSA-N","Average Mass":352.339,"Monoisotopic Mass":352.11582}
{"CAS":"7783-09-7","Substance Name":"Hydrogen telluride","Molecular Formula":"H2Te","SMILES":"[TeH2]","InChI":"InChI=1S/H2Te/h1H2","InChIKey":"VTLHPSMQDDEFRU-UHFFFAOYSA-N","Average Mass":129.62,"Monoisotopic Mass":131.92187}
{"CAS":"71771-90-9","Substance Name":"Denopamine","IUPAC Name":"4-[(1R)-2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-hydroxyethyl]phenol","Molecular Formula":"C18H23NO4","SMILES":"COC1=CC=C(CCNC[C@H](O)C2=CC=C(O)C=C2)C=C1OC","InChI":"InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1","InChIKey":"VHSBBVZJABQOSG-INIZCTEOSA-N","Average Mass":317.385,"Monoisotopic Mass":317.16271}
{"CAS":"52304-36-6","Substance Name":"Ethyl 3-(N-butylacetamido)propionate","IUPAC Name":"Ethyl N-acetyl-N-butyl-beta-alaninate","Molecular Formula":"C11H21NO3","SMILES":"CCCCN(CCC(=O)OCC)C(C)=O","InChI":"InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3","InChIKey":"VZRKEAFHFMSHCD-UHFFFAOYSA-N","Average Mass":215.293,"Monoisotopic Mass":215.15214}
{"CAS":"516-90-5","Substance Name":"3-Hydroxy-N-(2-sulfoethyl)cholan-24-imidic acid","IUPAC Name":"(17R)-3alpha-Hydroxy-N-(2-sulfoethyl)-5beta-cholan-24-imidic acid","Molecular Formula":"C26H45NO5S","SMILES":"[H][C@@](C)(CCC(O)=NCCS(O)(=O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C","InChI":"InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1","InChIKey":"QBYUNVOYXHFVKC-GBURMNQMSA-N","Average Mass":483.71,"Monoisotopic Mass":483.30185}
{"CAS":"81334-34-1","Substance Name":"Imazapyr","IUPAC Name":"2-[4-Methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid","Molecular Formula":"C13H15N3O3","SMILES":"CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O","InChI":"InChI=1/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)","InChIKey":"CLQMBPJKHLGMQK-UHFFFAOYSA-N","Average Mass":261.281,"Monoisotopic Mass":261.11134}
{"CAS":"29306-57-8","Substance Name":"1,3,5-Triazido-2,4,6-trinitrobenzene","IUPAC Name":"1,3,5-Triazido-2,4,6-trinitrobenzene","Molecular Formula":"C6N12O6","SMILES":"[O-][N+](=O)C1=C(N=[N+]=[N-])C(=C(N=[N+]=[N-])C(=C1N=[N+]=[N-])[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6N12O6/c7-13-10-1-4(16(19)20)2(11-14-8)6(18(23)24)3(12-15-9)5(1)17(21)22","InChIKey":"LIPDUIOSIFXENT-UHFFFAOYSA-N","Average Mass":336.144,"Monoisotopic Mass":336.00638}
{"CAS":"77-93-0","Substance Name":"Triethyl citrate","IUPAC Name":"Triethyl 2-hydroxypropane-1,2,3-tricarboxylate","Molecular Formula":"C12H20O7","SMILES":"CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC","InChI":"InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3","InChIKey":"DOOTYTYQINUNNV-UHFFFAOYSA-N","Average Mass":276.285,"Monoisotopic Mass":276.1209}
{"CAS":"7440-68-8","Substance Name":"Astatine","IUPAC Name":"Astatine","Molecular Formula":"At","SMILES":"[At]","InChI":"InChI=1S/At","InChIKey":"RYXHOMYVWAEKHL-UHFFFAOYSA-N","Average Mass":210,"Monoisotopic Mass":210}
{"CAS":"99-09-2","Substance Name":"3-Nitroaniline","IUPAC Name":"3-Nitroaniline","Molecular Formula":"C6H6N2O2","SMILES":"NC1=CC(=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","InChIKey":"XJCVRTZCHMZPBD-UHFFFAOYSA-N","Average Mass":138.126,"Monoisotopic Mass":138.04293}
{"CAS":"873054-44-5","Substance Name":"Ivacaftor","IUPAC Name":"N-(2,4-Di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide","Molecular Formula":"C24H28N2O3","SMILES":"CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C","InChI":"InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)","InChIKey":"PURKAOJPTOLRMP-UHFFFAOYSA-N","Average Mass":392.499,"Monoisotopic Mass":392.20999}
{"CAS":"NOCAS_861283","Substance Name":"2-(1-Benzofuran-4-yl)-N-methyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide","IUPAC Name":"2-(1-Benzofuran-4-yl)-N-methyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide","Molecular Formula":"C24H32N2O3","SMILES":"CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=C2C=COC2=CC=C1","InChI":"InChI=1/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3","InChIKey":"JMBYBVLCYODBJQ-UHFFFAOYSA-N","Average Mass":396.531,"Monoisotopic Mass":396.24129}
{"CAS":"17495-81-7","Substance Name":"Nitronium perchlorate","Molecular Formula":"ClNO6","SMILES":"[O-][N+](=O)O[Cl](=O)(=O)=O","InChI":"InChI=1S/ClNO6/c3-1(4,5)8-2(6)7","InChIKey":"MVGPWPTVDMTFHN-UHFFFAOYSA-N","Average Mass":145.45,"Monoisotopic Mass":144.94141}
{"CAS":"108-48-5","Substance Name":"2,6-Dimethylpyridine","IUPAC Name":"2,6-Dimethylpyridine","Molecular Formula":"C7H9N","SMILES":"CC1=CC=CC(C)=N1","InChI":"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","InChIKey":"OISVCGZHLKNMSJ-UHFFFAOYSA-N","Average Mass":107.156,"Monoisotopic Mass":107.0735}
{"CAS":"533-74-4","Substance Name":"Dazomet","IUPAC Name":"3,5-Dimethyl-1,3,5-thiadiazinane-2-thione","Molecular Formula":"C5H10N2S2","SMILES":"CN1CSC(=S)N(C)C1","InChI":"InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3","InChIKey":"QAYICIQNSGETAS-UHFFFAOYSA-N","Average Mass":162.27,"Monoisotopic Mass":162.02854}
{"CAS":"64544-07-6","Substance Name":"Cefuroxime axetil","IUPAC Name":"1-(Acetyloxy)ethyl (6R,7R)-3-[(carbamoyloxy)methyl]-7-[2-(furan-2-yl)(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C20H22N4O10S","SMILES":"CON=C(C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(C)=O)C1=CC=CO1","InChI":"InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/t10?,14-,18-/m1/s1","InChIKey":"KEJCWVGMRLCZQQ-OBEQYXGQSA-N","Average Mass":510.47,"Monoisotopic Mass":510.10566}
{"CAS":"6712-05-6","Substance Name":"Glutaconyl coenzyme A","IUPAC Name":"1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricos-20-en-23-\noic acid (non-preferred name)","Molecular Formula":"C26H40N7O19P3S","SMILES":"CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCC(O)=O","InChI":"InChI=1/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)","InChIKey":"URTLOTISFJPPOU-UHFFFAOYSA-N","Average Mass":879.62,"Monoisotopic Mass":879.13125}
{"CAS":"10214-40-1","Substance Name":"Copper selenite (Cu(SeO3))","IUPAC Name":"Copper(2+) selenite","Molecular Formula":"CuO3Se","SMILES":"[Cu++].[O-][Se]([O-])=O","InChI":"InChI=1S/Cu.H2O3Se/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2","InChIKey":"JNRBLFVQPTZFAG-UHFFFAOYSA-L","Average Mass":190.514,"Monoisotopic Mass":190.83086}
{"CAS":"552-85-2","Substance Name":"p-Hydroxynorephedrine","IUPAC Name":"4-(2-Amino-1-hydroxypropyl)phenol","Molecular Formula":"C9H13NO2","SMILES":"CC(N)C(O)C1=CC=C(O)C=C1","InChI":"InChI=1/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3","InChIKey":"JAYBQRKXEFDRER-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"70-47-3","Substance Name":"L-Asparagine","IUPAC Name":"L-Asparagine","Molecular Formula":"C4H8N2O3","SMILES":"N[C@@H](CC(N)=O)C(O)=O","InChI":"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","InChIKey":"DCXYFEDJOCDNAF-REOHCLBHSA-N","Average Mass":132.119,"Monoisotopic Mass":132.05349}
{"CAS":"103744-86-1","Substance Name":"Terflavin B","IUPAC Name":"6-O-(3,4,5-Trihydroxybenzoyl)-4-O-[3,4,5-trihydroxy-2-(2,3,7,8-tetrahydroxy-5,10-dioxo-5,10-dihydro[1]benzopyrano[5,4,3-cde][1]benzopyran-1-yl)benzoyl]hexose","Molecular Formula":"C34H24O22","SMILES":"OC(COC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC(C(O)=C1O)=C24)C(O)C(O)C=O","InChI":"InChI=1S/C34H24O22/c35-5-14(40)24(45)28(15(41)6-53-31(49)7-1-10(36)21(42)11(37)2-7)54-32(50)8-3-12(38)22(43)25(46)16(8)18-20-19-17-9(33(51)55-30(19)27(48)26(18)47)4-13(39)23(44)29(17)56-34(20)52/h1-5,14-15,24,28,36-48H,6H2","InChIKey":"YGKOLDGLIDJBHH-UHFFFAOYSA-N","Average Mass":784.544,"Monoisotopic Mass":784.07592}
{"CAS":"9004-62-0","Substance Name":"Hydroxyethylcellulose"}
{"CAS":"19466-41-2","Substance Name":"Rubrosterone","Molecular Formula":"C19H26O5","SMILES":"[H][C@]12CC[C@]3(C)C(=O)CCC3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C","InChI":"InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19?/m0/s1","InChIKey":"OMQCWEJQYPUGJG-HGOAFWEXSA-N","Average Mass":334.412,"Monoisotopic Mass":334.17802}
{"CAS":"479-66-3","Substance Name":"Fulvic acid","IUPAC Name":"3,7,8-Trihydroxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b][1]benzopyran-9-carboxylic acid","Molecular Formula":"C14H12O8","SMILES":"CC1(O)CC2=C(CO1)C(=O)C1=C(C(O)=O)C(O)=C(O)C=C1O2","InChI":"InChI=1/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)","InChIKey":"FCYKAQOGGFGCMD-UHFFFAOYSA-N","Average Mass":308.242,"Monoisotopic Mass":308.05322}
{"CAS":"70832-04-1","Substance Name":"Lythranidine","IUPAC Name":"Lythranidine","Molecular Formula":"C26H35NO4","SMILES":"COC1=C2C=C(CCC(O)CC3CCCC(CC(O)CCC4=CC2=C(O)C=C4)N3)C=C1","InChI":"InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3","InChIKey":"IMHNVGKPQLKSHM-UHFFFAOYSA-N","Average Mass":425.569,"Monoisotopic Mass":425.25661}
{"CAS":"7433-10-5","Substance Name":"Butidrine","IUPAC Name":"2-[(Butan-2-yl)amino]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-ol","Molecular Formula":"C16H25NO","SMILES":"CCC(C)NCC(O)C1=CC2=C(CCCC2)C=C1","InChI":"InChI=1/C16H25NO/c1-3-12(2)17-11-16(18)15-9-8-13-6-4-5-7-14(13)10-15/h8-10,12,16-18H,3-7,11H2,1-2H3","InChIKey":"GVNYSERWAKVROD-UHFFFAOYSA-N","Average Mass":247.382,"Monoisotopic Mass":247.19361}
{"CAS":"3393-18-8","Substance Name":"Deoxyinosine monophosphate","IUPAC Name":"9-(2-Deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol","Molecular Formula":"C10H13N4O7P","SMILES":"O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1N=CN=C2O","InChI":"InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1","InChIKey":"PHNGFPPXDJJADG-RRKCRQDMSA-N","Average Mass":332.209,"Monoisotopic Mass":332.05219}
{"CAS":"1129-42-6","Substance Name":"Crotonylidene diurea","IUPAC Name":"N-(6-Methyl-2-oxo-1,3-diazinan-4-yl)urea","Molecular Formula":"C6H12N4O2","SMILES":"CC1CC(NC(N)=O)NC(=O)N1","InChI":"InChI=1/C6H12N4O2/c1-3-2-4(9-5(7)11)10-6(12)8-3/h3-4H,2H2,1H3,(H3,7,9,11)(H2,8,10,12)","InChIKey":"CZAUMIGWDFREBR-UHFFFAOYSA-N","Average Mass":172.188,"Monoisotopic Mass":172.09603}
{"CAS":"640-67-5","Substance Name":"Manganese(II) oxalate","IUPAC Name":"[Ethanedioato(2-)-kappa~2~O~1~,O~2~]manganese","Molecular Formula":"C2MnO4","SMILES":"O=C1O[Mn]OC1=O","InChI":"InChI=1S/C2H2O4.Mn/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"RGVLTEMOWXGQOS-UHFFFAOYSA-L","Average Mass":142.956,"Monoisotopic Mass":142.9177}
{"CAS":"137-05-3","Substance Name":"Methyl 2-cyanoacrylate","IUPAC Name":"Methyl 2-cyanoprop-2-enoate","Molecular Formula":"C5H5NO2","SMILES":"COC(=O)C(=C)C#N","InChI":"InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3","InChIKey":"MWCLLHOVUTZFKS-UHFFFAOYSA-N","Average Mass":111.1,"Monoisotopic Mass":111.03203}
{"CAS":"56553-60-7","Substance Name":"Sodium triacetoxyborohydride","IUPAC Name":"Sodium tris(acetato-kappaO)(hydrido)borate(1-)","Molecular Formula":"C6H10BNaO6","SMILES":"[Na+].[H][B-](OC(C)=O)(OC(C)=O)OC(C)=O","InChI":"InChI=1S/C6H10BO6.Na/c1-4(8)11-7(12-5(2)9)13-6(3)10;/h7H,1-3H3;/q-1;+1","InChIKey":"HHYFEYBWNZJVFQ-UHFFFAOYSA-N","Average Mass":211.94,"Monoisotopic Mass":212.04681}
{"CAS":"7784-23-8","Substance Name":"Aluminum iodide (AlI3)","IUPAC Name":"Aluminium triiodide","Molecular Formula":"AlI3","SMILES":"I[Al](I)I","InChI":"InChI=1S/Al.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"CECABOMBVQNBEC-UHFFFAOYSA-K","Average Mass":407.69495,"Monoisotopic Mass":407.69495}
{"CAS":"7782-79-8","Substance Name":"Hydrazoic acid","IUPAC Name":"Triaza-1,2-dien-2-ium-1-ide","Molecular Formula":"HN3","SMILES":"N=[N+]=[N-]","InChI":"InChI=1S/HN3/c1-3-2/h1H","InChIKey":"JUINSXZKUKVTMD-UHFFFAOYSA-N","Average Mass":43.029,"Monoisotopic Mass":43.01705}
{"CAS":"10026-12-7","Substance Name":"Niobium chloride","IUPAC Name":"Niobium(5+) pentachloride","Molecular Formula":"Cl5Nb","SMILES":"Cl[Nb](Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/5ClH.Nb/h5*1H;/q;;;;;+5/p-5","InChIKey":"YHBDIEWMOMLKOO-UHFFFAOYSA-I","Average Mass":270.16,"Monoisotopic Mass":267.75063}
{"CAS":"NOCAS_861410","Substance Name":"4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid","IUPAC Name":"4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid","Molecular Formula":"C20H25NO4","SMILES":"COC1=CC=C(C=C1OC1CCCC1)C1(CCC(CC1)C(O)=O)C#N","InChI":"InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)","InChIKey":"CFBUZOUXXHZCFB-UHFFFAOYSA-N","Average Mass":343.423,"Monoisotopic Mass":343.17836}
{"CAS":"300-37-8","Substance Name":"Iodopyracet","IUPAC Name":"(3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid--2,2'-azanediyldi(ethan-1-ol) (1/1)","Molecular Formula":"C11H16I2N2O5","SMILES":"OCCNCCO.OC(=O)CN1C=C(I)C(=O)C(I)=C1","InChI":"InChI=1S/C7H5I2NO3.C4H11NO2/c8-4-1-10(3-6(11)12)2-5(9)7(4)13;6-3-1-5-2-4-7/h1-2H,3H2,(H,11,12);5-7H,1-4H2","InChIKey":"RERHJVNYJKZHLJ-UHFFFAOYSA-N","Average Mass":510.067,"Monoisotopic Mass":509.91486}
{"CAS":"111-44-4","Substance Name":"Bis(chloroethyl) ether","IUPAC Name":"1-Chloro-2-(2-chloroethoxy)ethane","Molecular Formula":"C4H8Cl2O","SMILES":"ClCCOCCCl","InChI":"InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2","InChIKey":"ZNSMNVMLTJELDZ-UHFFFAOYSA-N","Average Mass":143.01,"Monoisotopic Mass":141.99522}
{"CAS":"3194-70-5","Substance Name":"2-Vinyl-4,6-diamino-1,3,5-triazine","IUPAC Name":"6-Ethenyl-1,3,5-triazine-2,4-diamine","Molecular Formula":"C5H7N5","SMILES":"NC1=NC(C=C)=NC(N)=N1","InChI":"InChI=1S/C5H7N5/c1-2-3-8-4(6)10-5(7)9-3/h2H,1H2,(H4,6,7,8,9,10)","InChIKey":"ZXLYUNPVVODNRE-UHFFFAOYSA-N","Average Mass":137.146,"Monoisotopic Mass":137.07014}
{"CAS":"111514-63-7","Substance Name":"6,10-Bis(acetyloxy)-7,9-dihydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-4,5-diyl dibenzoate","IUPAC Name":"(3R,4R,5S,5aR,6S,9R,10R)-6,10-Bis(acetyloxy)-7,9-dihydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-4,5-diyl dibenzoate","Molecular Formula":"C33H38O11","SMILES":"[H][C@@]1(OC(C)=O)[C@@]2([H])[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@@]3(C)[C@]([H])(OC(C)=O)[C@]([H])(O)C[C@@](C)(O)C13OC2(C)C","InChI":"InChI=1S/C33H38O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(41-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23-,24-,25-,26-,27-,31-,32-,33?/m1/s1","InChIKey":"FOIOSVGAFMLLDU-QGCFOTDLSA-N","Average Mass":610.656,"Monoisotopic Mass":610.24141}
{"CAS":"15421-84-8","Substance Name":"Trapidil","IUPAC Name":"N,N-Diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine","Molecular Formula":"C10H15N5","SMILES":"CCN(CC)C1=CC(C)=NC2=NC=NN12","InChI":"InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3","InChIKey":"GSNOZLZNQMLSKJ-UHFFFAOYSA-N","Average Mass":205.265,"Monoisotopic Mass":205.13275}
{"CAS":"851960-91-3","Substance Name":"L-Photo-Leucine","Molecular Formula":"C5H9N3O2","SMILES":"CC1(C[C@H](N)C(O)=O)N=N1","InChI":"InChI=1/C5H9N3O2/c1-5(7-8-5)2-3(6)4(9)10/h3H,2,6H2,1H3,(H,9,10)/t3-/s2","InChIKey":"MJRDGTVDJKACQZ-YEQUQEJONA-N","Average Mass":143.146,"Monoisotopic Mass":143.06948}
{"CAS":"521-67-5","Substance Name":"Cinnamoylcocaine","IUPAC Name":"Methyl (1R,2R,3S,5S)-8-methyl-3-[(3-phenylprop-2-enoyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C19H23NO4","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C=CC1=CC=CC=C1)N2C","InChI":"InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/t14-,15+,16-,18+/m0/s1","InChIKey":"MQIXMJWNEKUAOZ-UIBIWLFHSA-N","Average Mass":329.396,"Monoisotopic Mass":329.16271}
{"CAS":"372523-75-6","Substance Name":"(2S)-1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3,3-dimethyl-2-[(4-pyridinylmethyl)amino]-1-butanone","Molecular Formula":"C23H31N3O3","SMILES":"[H]C(NCC1=CC=NC=C1)(C(=O)N1CCC2=CC(OC)=C(OC)C=C2C1)C(C)(C)C","InChI":"InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3/t21-/m1/s1","InChIKey":"COFVZFLCAOUMJT-OAQYLSRUSA-N","Average Mass":397.519,"Monoisotopic Mass":397.23654}
{"CAS":"492-80-8","Substance Name":"Auramine","IUPAC Name":"4,4'-Carbonimidoylbis(N,N-dimethylaniline)","Molecular Formula":"C17H21N3","SMILES":"CN(C)C1=CC=C(C=C1)C(=N)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3","InChIKey":"JPIYZTWMUGTEHX-UHFFFAOYSA-N","Average Mass":267.376,"Monoisotopic Mass":267.17355}
{"CAS":"10072-48-7","Substance Name":"Acefurtiamine","IUPAC Name":"4-{[(4-Amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-[(furan-2-carbonyl)sulfanyl]pent-3-en-1-yl (acetyloxy)acetate","Molecular Formula":"C21H24N4O7S","SMILES":"CC(=O)OCC(=O)OCCC(SC(=O)C1=CC=CO1)=C(C)N(CC1=CN=C(C)N=C1N)C=O","InChI":"InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)","InChIKey":"MYBUGVXNAHWTOL-UHFFFAOYSA-N","Average Mass":476.5,"Monoisotopic Mass":476.13657}
{"CAS":"120116-88-3","Substance Name":"4-Chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide","IUPAC Name":"4-Chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide","Molecular Formula":"C13H13ClN4O2S","SMILES":"CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N","InChI":"InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3","InChIKey":"YXKMMRDKEKCERS-UHFFFAOYSA-N","Average Mass":324.78,"Monoisotopic Mass":324.04478}
{"CAS":"51781-06-7","Substance Name":"Carteolol","IUPAC Name":"5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one","Molecular Formula":"C16H24N2O3","SMILES":"CC(C)(C)NCC(O)COC1=C2CCC(=O)NC2=CC=C1","InChI":"InChI=1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)","InChIKey":"LWAFSWPYPHEXKX-UHFFFAOYSA-N","Average Mass":292.379,"Monoisotopic Mass":292.17869}
{"CAS":"319-89-1","Substance Name":"Tetroquinone","IUPAC Name":"2,3,5,6-Tetrahydroxycyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C6H4O6","SMILES":"OC1=C(O)C(=O)C(O)=C(O)C1=O","InChI":"InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H","InChIKey":"DGQOCLATAPFASR-UHFFFAOYSA-N","Average Mass":172.092,"Monoisotopic Mass":172.00079}
{"CAS":"1608-08-8","Substance Name":"Triafulvalene","Molecular Formula":"C6H4","SMILES":"C1=CC1=C1C=C1","InChI":"InChI=1S/C6H4/c1-2-5(1)6-3-4-6/h1-4H","InChIKey":"MRCIUZQRSIHAMG-UHFFFAOYSA-N","Average Mass":76.098,"Monoisotopic Mass":76.0313}
{"CAS":"26108-40-7","Substance Name":"6a,7,8,10a-Tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-6H-dibenzo(b,d)pyran-9-methanol","IUPAC Name":"9-(Hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C21H30O3","SMILES":"CCCCCC1=CC(O)=C2C3C=C(CO)CCC3C(C)(C)OC2=C1","InChI":"InChI=1/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3","InChIKey":"YCBKSSAWEUDACY-UHFFFAOYSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"6202-26-2","Substance Name":"4-[(1E)-1-Ethyl-2-[4-(phenylmethoxy)phenyl]-1-buten-1-yl]phenol","Molecular Formula":"C25H26O2","SMILES":"CC\\C(=C(\\CC)C1=CC=C(OCC2=CC=CC=C2)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C25H26O2/c1-3-24(20-10-14-22(26)15-11-20)25(4-2)21-12-16-23(17-13-21)27-18-19-8-6-5-7-9-19/h5-17,26H,3-4,18H2,1-2H3/b25-24+","InChIKey":"FVLDPSZNPFWQQP-OCOZRVBESA-N","Average Mass":358.481,"Monoisotopic Mass":358.19328}
{"CAS":"107667-60-7","Substance Name":"Polaprezinc","IUPAC Name":"[beta-Alanyl-L-histidinato(2-)-kappa~2~N,O]zinc","Molecular Formula":"C9H12N4O3Zn","SMILES":"NCCC(=O)N1[Zn]OC(=O)[C@@H]1CC1=CN=CN1","InChI":"InChI=1S/C9H14N4O3.Zn/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;/h4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);/q;+2/p-2/t7-;/m0./s1","InChIKey":"IGXZLYMCFZHNKW-FJXQXJEOSA-L","Average Mass":289.6,"Monoisotopic Mass":288.02008}
{"CAS":"7775-14-6","Substance Name":"Dithionous acid, disodium salt","IUPAC Name":"Disodium dithionite","Molecular Formula":"Na2O4S2","SMILES":"[Na+].[Na+].[O-]S(=O)S([O-])=O","InChI":"InChI=1S/2Na.H2O4S2/c;;1-5(2)6(3)4/h;;(H,1,2)(H,3,4)/q2*+1;/p-2","InChIKey":"JVBXVOWTABLYPX-UHFFFAOYSA-L","Average Mass":174.1,"Monoisotopic Mass":173.90334}
{"CAS":"1018-71-9","Substance Name":"Pyrrolnitrin","IUPAC Name":"3-Chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole","Molecular Formula":"C10H6Cl2N2O2","SMILES":"[O-][N+](=O)C1=C(C=CC=C1Cl)C1=CNC=C1Cl","InChI":"InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H","InChIKey":"QJBZDBLBQWFTPZ-UHFFFAOYSA-N","Average Mass":257.07,"Monoisotopic Mass":255.98063}
{"CAS":"67655-94-1","Substance Name":"N-[2-({2-[(3-Amino-1,2-dihydroxy-5-methylhexylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-methylbutylidene]aspartic acid","IUPAC Name":"N-[(2S)-2-{[(2S)-2-{[(2S,3R)-3-Amino-1,2-dihydroxy-5-methylhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]-L-aspartic acid","Molecular Formula":"C21H38N4O8","SMILES":"[H][C@@](N)(CC(C)C)[C@]([H])(O)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CC(O)=O)C(O)=O","InChI":"InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1","InChIKey":"QFAADIRHLBXJJS-ZAZJUGBXSA-N","Average Mass":474.555,"Monoisotopic Mass":474.26896}
{"CAS":"63610-08-2","Substance Name":"Indobufen","IUPAC Name":"2-[4-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]butanoic acid","Molecular Formula":"C18H17NO3","SMILES":"CCC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O","InChI":"InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)","InChIKey":"AYDXAULLCROVIT-UHFFFAOYSA-N","Average Mass":295.338,"Monoisotopic Mass":295.12084}
{"CAS":"92788-10-8","Substance Name":"Rogletimide","IUPAC Name":"3-Ethyl-3-(pyridin-4-yl)piperidine-2,6-dione","Molecular Formula":"C12H14N2O2","SMILES":"CCC1(CCC(=O)NC1=O)C1=CC=NC=C1","InChI":"InChI=1/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)","InChIKey":"QXKJWHWUDVQATH-UHFFFAOYSA-N","Average Mass":218.256,"Monoisotopic Mass":218.10553}
{"CAS":"25497-30-7","Substance Name":"Dibromotetrafluoroethane"}
{"CAS":"637-44-5","Substance Name":"2-Propynoic acid, 3-phenyl-","IUPAC Name":"3-Phenylprop-2-ynoic acid","Molecular Formula":"C9H6O2","SMILES":"OC(=O)C#CC1=CC=CC=C1","InChI":"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","InChIKey":"XNERWVPQCYSMLC-UHFFFAOYSA-N","Average Mass":146.145,"Monoisotopic Mass":146.03678}
{"CAS":"76631-46-4","Substance Name":"Detomidine","IUPAC Name":"5-[(2,3-Dimethylphenyl)methyl]-1H-imidazole","Molecular Formula":"C12H14N2","SMILES":"CC1=C(C)C(CC2=CN=CN2)=CC=C1","InChI":"InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)","InChIKey":"RHDJRPPFURBGLQ-UHFFFAOYSA-N","Average Mass":186.258,"Monoisotopic Mass":186.1157}
{"CAS":"7646-79-9","Substance Name":"Cobalt chloride","IUPAC Name":"Cobalt(2+) dichloride","Molecular Formula":"Cl2Co","SMILES":"[Cl-].[Cl-].[Co++]","InChI":"InChI=1S/2ClH.Co/h2*1H;/q;;+2/p-2","InChIKey":"GVPFVAHMJGGAJG-UHFFFAOYSA-L","Average Mass":129.83,"Monoisotopic Mass":128.8709}
{"CAS":"5415-80-5","Substance Name":"2,3-Diphenylpropylamine","IUPAC Name":"2,3-Diphenylpropan-1-amine","Molecular Formula":"C15H17N","SMILES":"NCC(CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C15H17N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2","InChIKey":"RHRYWWVGUVEZRJ-UHFFFAOYSA-N","Average Mass":211.308,"Monoisotopic Mass":211.1361}
{"CAS":"61788-77-0","Substance Name":"Rayon, purified"}
{"CAS":"339177-26-3","Substance Name":"Panitumumab"}
{"CAS":"575-19-9","Substance Name":"(±)-Benzomorphan","IUPAC Name":"1,2,3,4,5,6-Hexahydro-2,6-methano-3-benzazocine","Molecular Formula":"C12H15N","SMILES":"C1CC2CC(CC3=CC=CC=C23)N1","InChI":"InChI=1/C12H15N/c1-2-4-12-9(3-1)7-11-8-10(12)5-6-13-11/h1-4,10-11,13H,5-8H2","InChIKey":"NSLKFRGZLUIUKO-UHFFFAOYSA-N","Average Mass":173.259,"Monoisotopic Mass":173.12045}
{"CAS":"9004-67-5","Substance Name":"Methyl cellulose"}
{"CAS":"74258-86-9","Substance Name":"Alacepril","IUPAC Name":"1-[(2S)-3-(Acetylsulfanyl)-2-methylpropanoyl]-L-prolyl-L-phenylalanine","Molecular Formula":"C20H26N2O5S","SMILES":"C[C@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1","InChIKey":"FHHHOYXPRDYHEZ-COXVUDFISA-N","Average Mass":406.5,"Monoisotopic Mass":406.15624}
{"CAS":"547-91-1","Substance Name":"Loretin","IUPAC Name":"8-Hydroxy-7-iodoquinoline-5-sulfonic acid","Molecular Formula":"C9H6INO4S","SMILES":"OC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O","InChI":"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","InChIKey":"ZBJWWKFMHOAPNS-UHFFFAOYSA-N","Average Mass":351.11,"Monoisotopic Mass":350.90622}
{"CAS":"54101-14-3","Substance Name":"Tennessine"}
{"CAS":"2387-59-9","Substance Name":"Carbocysteine","IUPAC Name":"S-(Carboxymethyl)cysteine","Molecular Formula":"C5H9NO4S","SMILES":"NC(CSCC(O)=O)C(O)=O","InChI":"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","InChIKey":"GBFLZEXEOZUWRN-UHFFFAOYSA-N","Average Mass":179.19,"Monoisotopic Mass":179.02523}
{"CAS":"37245-77-5","Substance Name":"Iron nitride"}
{"CAS":"25068-26-2","Substance Name":"4-Methyl-1-pentene homopolymer","IUPAC Name":"Poly(4-methylpent-1-ene)","Molecular Formula":"(C6H12)n","SMILES":"CC(C)CC=C |Sg:n:2,5,4,3,1,0::ht|","InChI":"InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3"}
{"CAS":"26430-30-8","Substance Name":"Carpanone","IUPAC Name":"7,8-Dimethyl-7,8,8a,14b-tetrahydro-2H,5H,11H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-one","Molecular Formula":"C20H18O6","SMILES":"CC1C=C2C3C(C1C)C1=CC4=C(OCO4)C=C1OC31OCOC1=CC2=O","InChI":"InChI=1S/C20H18O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h3-6,9-10,18-19H,7-8H2,1-2H3","InChIKey":"WTXORUUTAZJKSN-UHFFFAOYSA-N","Average Mass":354.358,"Monoisotopic Mass":354.11034}
{"CAS":"25152-52-7","Substance Name":"Aluminum, compd. with antimony (1:1)","IUPAC Name":"Alumanylidynestibane","Molecular Formula":"AlSb","SMILES":"[Al]#[Sb]","InChI":"InChI=1S/Al.Sb","InChIKey":"LVQULNGDVIKLPK-UHFFFAOYSA-N","Average Mass":148.742,"Monoisotopic Mass":147.88535}
{"CAS":"629-96-9","Substance Name":"1-Eicosanol","IUPAC Name":"Icosan-1-ol","Molecular Formula":"C20H42O","SMILES":"CCCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3","InChIKey":"BTFJIXJJCSYFAL-UHFFFAOYSA-N","Average Mass":298.555,"Monoisotopic Mass":298.32357}
{"CAS":"83015-26-3","Substance Name":"Atomoxetine","IUPAC Name":"(3R)-N-Methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine","Molecular Formula":"C17H21NO","SMILES":"CNCC[C@@H](OC1=C(C)C=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1","InChIKey":"VHGCDTVCOLNTBX-QGZVFWFLSA-N","Average Mass":255.361,"Monoisotopic Mass":255.16231}
{"CAS":"10026-13-8","Substance Name":"Phosphorus pentachloride","IUPAC Name":"Pentachloro-lambda~5~-phosphane","Molecular Formula":"Cl5P","SMILES":"ClP(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/Cl5P/c1-6(2,3,4)5","InChIKey":"UHZYTMXLRWXGPK-UHFFFAOYSA-N","Average Mass":208.22,"Monoisotopic Mass":205.81803}
{"CAS":"143-33-9","Substance Name":"Sodium cyanide (Na(CN))","IUPAC Name":"Sodium cyanide","Molecular Formula":"CNNa","SMILES":"[Na+].[C-]#N","InChI":"InChI=1S/CN.Na/c1-2;/q-1;+1","InChIKey":"MNWBNISUBARLIT-UHFFFAOYSA-N","Average Mass":49.008,"Monoisotopic Mass":48.99284}
{"CAS":"143-28-2","Substance Name":"cis-Oleyl alcohol","IUPAC Name":"(9Z)-Octadec-9-en-1-ol","Molecular Formula":"C18H36O","SMILES":"CCCCCCCC\\C=C/CCCCCCCCO","InChI":"InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-","InChIKey":"ALSTYHKOOCGGFT-KTKRTIGZSA-N","Average Mass":268.485,"Monoisotopic Mass":268.27662}
{"CAS":"15082-28-7","Substance Name":"2-(4-Biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole","IUPAC Name":"2-([1,1'-Biphenyl]-4-yl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole","Molecular Formula":"C24H22N2O","SMILES":"CC(C)(C)C1=CC=C(C=C1)C1=NN=C(O1)C1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H22N2O/c1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16H,1-3H3","InChIKey":"XZCJVWCMJYNSQO-UHFFFAOYSA-N","Average Mass":354.453,"Monoisotopic Mass":354.17321}
{"CAS":"78538-74-6","Substance Name":"N-Methyl-beta-carboline-3-carboxamide","IUPAC Name":"N-Methyl-9H-pyrido[3,4-b]indole-3-carboxamide","Molecular Formula":"C13H11N3O","SMILES":"CNC(=O)C1=NC=C2NC3=CC=CC=C3C2=C1","InChI":"InChI=1S/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,16H,1H3,(H,14,17)","InChIKey":"QMCOPDWHWYSJSA-UHFFFAOYSA-N","Average Mass":225.251,"Monoisotopic Mass":225.09021}
{"CAS":"16066-38-9","Substance Name":"Dipropyl peroxydicarbonate","IUPAC Name":"1,1'-[Peroxybis(carbonyloxy)]dipropane","Molecular Formula":"C8H14O6","SMILES":"CCCOC(=O)OOC(=O)OCCC","InChI":"InChI=1S/C8H14O6/c1-3-5-11-7(9)13-14-8(10)12-6-4-2/h3-6H2,1-2H3","InChIKey":"YPVDWEHVCUBACK-UHFFFAOYSA-N","Average Mass":206.194,"Monoisotopic Mass":206.07904}
{"CAS":"11130-21-5","Substance Name":"Vanadium carbide"}
{"CAS":"12006-79-0","Substance Name":"Chromium boride (CrB)","Molecular Formula":"BCr","SMILES":"[B-5].[Cr+6]","InChI":"InChI=1S/B.Cr/q-5;+6","InChIKey":"SQANAOZQYJEOCT-UHFFFAOYSA-N","Average Mass":62.81,"Monoisotopic Mass":62.94926}
{"CAS":"20084-93-9","Substance Name":"(1S,6S,8aS)-1-Acetoxy-6-aminooctahydroindolizine","IUPAC Name":"(1S,6S,8aS)-6-Aminooctahydroindolizin-1-yl acetate","Molecular Formula":"C10H18N2O2","SMILES":"[H][C@@]12CC[C@H](N)CN1CC[C@@H]2OC(C)=O","InChI":"InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9-,10-/m0/s1","InChIKey":"YYIUHLPAZILPSG-GUBZILKMSA-N","Average Mass":198.266,"Monoisotopic Mass":198.13683}
{"CAS":"106-53-6","Substance Name":"Benzenethiol, 4-bromo-","IUPAC Name":"4-Bromobenzene-1-thiol","Molecular Formula":"C6H5BrS","SMILES":"SC1=CC=C(Br)C=C1","InChI":"InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H","InChIKey":"FTBCOQFMQSTCQQ-UHFFFAOYSA-N","Average Mass":189.07,"Monoisotopic Mass":187.92953}
{"CAS":"12651-23-9","Substance Name":"Titanium hydroxide"}
{"CAS":"20380-11-4","Substance Name":"(25R)-26-Hydroxycholesterol","IUPAC Name":"(25R)-Cholest-5-ene-3beta,26-diol","Molecular Formula":"C27H46O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)CO","InChI":"InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","InChIKey":"FYHRJWMENCALJY-YSQMORBQSA-N","Average Mass":402.663,"Monoisotopic Mass":402.34978}
{"CAS":"24808-04-6","Substance Name":"(-)-Epiafzelechin","IUPAC Name":"(2R,3R)-2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol","Molecular Formula":"C15H14O5","SMILES":"O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1","InChI":"InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1","InChIKey":"RSYUFYQTACJFML-UKRRQHHQSA-N","Average Mass":274.272,"Monoisotopic Mass":274.08412}
{"CAS":"1185887-13-1","Substance Name":"ADB-CHMINACA","IUPAC Name":"N-[(2S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide","Molecular Formula":"C21H30N4O2","SMILES":"CC(C)(C)[C@H](NC(=O)C1=NN(CC2CCCCC2)C2=CC=CC=C12)C(N)=O","InChI":"InChI=1S/C21H30N4O2/c1-21(2,3)18(19(22)26)23-20(27)17-15-11-7-8-12-16(15)25(24-17)13-14-9-5-4-6-10-14/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3,(H2,22,26)(H,23,27)/t18-/m1/s1","InChIKey":"ZWCCSIUBHCZKOY-GOSISDBHSA-N","Average Mass":370.497,"Monoisotopic Mass":370.23688}
{"CAS":"10193-36-9","Substance Name":"Silicic acid (H4SiO4)","IUPAC Name":"Silicic acid","Molecular Formula":"H4O4Si","SMILES":"O[Si](O)(O)O","InChI":"InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H","InChIKey":"RMAQACBXLXPBSY-UHFFFAOYSA-N","Average Mass":96.113,"Monoisotopic Mass":95.98789}
{"CAS":"111-65-9","Substance Name":"Octane","IUPAC Name":"Octane","Molecular Formula":"C8H18","SMILES":"CCCCCCCC","InChI":"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChIKey":"TVMXDCGIABBOFY-UHFFFAOYSA-N","Average Mass":114.232,"Monoisotopic Mass":114.14085}
{"CAS":"481-05-0","Substance Name":"Artemisin","IUPAC Name":"(3S,3aR,4S,5aS,9bS)-4-Hydroxy-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione","Molecular Formula":"C15H18O4","SMILES":"C[C@H]1[C@H]2[C@H](OC1=O)C1=C(C)C(=O)C=C[C@]1(C)C[C@@H]2O","InChI":"InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1","InChIKey":"LUHMMHZLDLBAKX-DBIGVJDZSA-N","Average Mass":262.305,"Monoisotopic Mass":262.12051}
{"CAS":"76778-23-9","Substance Name":"Gbr 13119","IUPAC Name":"1-[2-(Diphenylmethoxy)ethyl]-4-[3-(4-fluorophenyl)propyl]piperazine","Molecular Formula":"C28H33FN2O","SMILES":"FC1=CC=C(CCCN2CCN(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1","InChI":"InChI=1S/C28H33FN2O/c29-27-15-13-24(14-16-27)8-7-17-30-18-20-31(21-19-30)22-23-32-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-16,28H,7-8,17-23H2","InChIKey":"IYWFOWPCJVOCMB-UHFFFAOYSA-N","Average Mass":432.583,"Monoisotopic Mass":432.25769}
{"CAS":"1977-10-2","Substance Name":"Loxapine","IUPAC Name":"2-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine","Molecular Formula":"C18H18ClN3O","SMILES":"CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3","InChIKey":"XJGVXQDUIWGIRW-UHFFFAOYSA-N","Average Mass":327.81,"Monoisotopic Mass":327.11384}
{"CAS":"NOCAS_1031716","Substance Name":"5'-Deoxy-5'-fluoroadenosine","Molecular Formula":"C10H12FN5O3","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1","InChIKey":"QPVLKMICBYRPSX-KQYNXXCUSA-N","Average Mass":269.236,"Monoisotopic Mass":269.09242}
{"CAS":"53590-28-6","Substance Name":"2-Propyn-1-ylidyne","Molecular Formula":"C3H","InChI":"InChI=1S/C3H/c1-3-2/h1H","InChIKey":"WWDRUPNDOSDMRD-UHFFFAOYSA-N","Average Mass":37.041,"Monoisotopic Mass":37.00782}
{"CAS":"70-54-2","Substance Name":"DL-Lysine","IUPAC Name":"Lysine","Molecular Formula":"C6H14N2O2","SMILES":"NCCCCC(N)C(O)=O","InChI":"InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","InChIKey":"KDXKERNSBIXSRK-UHFFFAOYSA-N","Average Mass":146.19,"Monoisotopic Mass":146.10553}
{"CAS":"69372-19-6","Substance Name":"Pemirolast","IUPAC Name":"9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one","Molecular Formula":"C10H8N6O","SMILES":"CC1=CC=CN2C(=O)C(=CN=C12)C1=NN=NN1","InChI":"InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)","InChIKey":"HIANJWSAHKJQTH-UHFFFAOYSA-N","Average Mass":228.215,"Monoisotopic Mass":228.07596}
{"CAS":"3642-89-5","Substance Name":"Cetadiol","IUPAC Name":"Androst-5-ene-3beta,16alpha-diol","Molecular Formula":"C19H30O2","SMILES":"[H][C@@]12C[C@@H](O)C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m0/s1","InChIKey":"CVCDJRPXEWJAAY-UVSUZTNJSA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"10387-40-3","Substance Name":"Potassium thioacetate","IUPAC Name":"Potassium ethanethioate","Molecular Formula":"C2H3KOS","SMILES":"[K+].CC([S-])=O","InChI":"InChI=1S/C2H4OS.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1","InChIKey":"AFNBMGLGYSGFEZ-UHFFFAOYSA-M","Average Mass":114.2,"Monoisotopic Mass":113.95417}
{"CAS":"52279-58-0","Substance Name":"Metogest","IUPAC Name":"17beta-Hydroxy-16,16-dimethylestr-4-en-3-one","Molecular Formula":"C20H30O2","SMILES":"CC1(C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O","InChI":"InChI=1S/C20H30O2/c1-19(2)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-20(17,3)18(19)22/h10,14-18,22H,4-9,11H2,1-3H3/t14-,15+,16+,17-,18-,20-/m0/s1","InChIKey":"JYCITEUSLNKPHC-URNBORRASA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"92-54-6","Substance Name":"Phenylpiperazine","IUPAC Name":"1-Phenylpiperazine","Molecular Formula":"C10H14N2","SMILES":"C1CN(CCN1)C1=CC=CC=C1","InChI":"InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2","InChIKey":"YZTJYBJCZXZGCT-UHFFFAOYSA-N","Average Mass":162.236,"Monoisotopic Mass":162.1157}
{"CAS":"314776-92-6","Substance Name":"N-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-2-naphthalenecarboxamide monohydrochloride","IUPAC Name":"N-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl}naphthalene-2-carboxamide--hydrogen chloride (1/1)","Molecular Formula":"C26H32ClN3O2","SMILES":"Cl.COC1=CC=CC=C1N1CCN(CCCCNC(=O)C2=CC=C3C=CC=CC3=C2)CC1","InChI":"InChI=1S/C26H31N3O2.ClH/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23;/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30);1H","InChIKey":"KFWJGUZIZAPFMX-UHFFFAOYSA-N","Average Mass":454.01,"Monoisotopic Mass":453.2183}
{"CAS":"15120-50-0","Substance Name":"Pentamethylantimony","IUPAC Name":"Pentamethyl-lambda~5~-stibane","Molecular Formula":"C5H15Sb","SMILES":"C[Sb](C)(C)(C)C","InChI":"InChI=1S/5CH3.Sb/h5*1H3;","InChIKey":"BBEVMUOEYNOTTE-UHFFFAOYSA-N","Average Mass":196.935,"Monoisotopic Mass":196.02119}
{"CAS":"316189-65-8","Substance Name":"(1-Butyl-2-methyl-1H-indol-3-yl)(7-methyl-1-naphthyl)methanone","Molecular Formula":"C25H25NO","SMILES":"CCCCN1C(C)=C(C(=O)C2=CC=CC3=CC=C(C)C=C23)C2=CC=CC=C12","InChI":"InChI=1S/C25H25NO/c1-4-5-15-26-18(3)24(21-10-6-7-12-23(21)26)25(27)20-11-8-9-19-14-13-17(2)16-22(19)20/h6-14,16H,4-5,15H2,1-3H3","InChIKey":"RQWLYQGWFKBOIY-UHFFFAOYSA-N","Average Mass":355.481,"Monoisotopic Mass":355.19361}
{"CAS":"1109-28-0","Substance Name":"Maltotriose","IUPAC Name":"alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose","Molecular Formula":"C18H32O16","SMILES":"OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1","InChIKey":"RXVWSYJTUUKTEA-CGQAXDJHSA-N","Average Mass":504.438,"Monoisotopic Mass":504.16904}
{"CAS":"1313206-42-6","Substance Name":"Polatuzumab vedotin"}
{"CAS":"68425-17-2","Substance Name":"Syrups, hydrolyzed starch, hydrogenated"}
{"CAS":"6577-41-9","Substance Name":"Oxapium iodide","IUPAC Name":"1-[(2-Cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium iodide","Molecular Formula":"C22H34INO2","SMILES":"[I-].C[N+]1(CC2COC(O2)(C2CCCCC2)C2=CC=CC=C2)CCCCC1","InChI":"InChI=1S/C22H34NO2.HI/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2,5-6,11-12,20-21H,3-4,7-10,13-18H2,1H3;1H/q+1;/p-1","InChIKey":"YHEWVHONOOWLMW-UHFFFAOYSA-M","Average Mass":471.423,"Monoisotopic Mass":471.16342}
{"CAS":"7647-10-1","Substance Name":"Palladium(II) chloride","IUPAC Name":"Palladium(2+) dichloride","Molecular Formula":"Cl2Pd","SMILES":"[Cl-].[Cl-].[Pd++]","InChI":"InChI=1S/2ClH.Pd/h2*1H;/q;;+2/p-2","InChIKey":"PIBWKRNGBLPSSY-UHFFFAOYSA-L","Average Mass":177.32,"Monoisotopic Mass":175.84118}
{"CAS":"355151-12-1","Substance Name":"Rotigaptide","IUPAC Name":"N-Acetyl-D-tyrosyl-(4S)-4-hydroxy-D-prolyl-D-prolylglycyl-D-alanylglycinamide","Molecular Formula":"C28H39N7O9","SMILES":"C[C@@H](NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)NCC(N)=O","InChI":"InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)21-4-3-9-34(21)28(44)22-11-19(38)14-35(22)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1","InChIKey":"ZVBPOGKTIRQJFU-TWTQBQJDSA-N","Average Mass":617.66,"Monoisotopic Mass":617.28093}
{"CAS":"97645-24-4","Substance Name":"1,3,3-Trinitroazetidine","IUPAC Name":"1,3,3-Trinitroazetidine","Molecular Formula":"C3H4N4O6","SMILES":"O=N(=O)N1CC(C1)(N(=O)=O)N(=O)=O","InChI":"InChI=1S/C3H4N4O6/c8-5(9)3(6(10)11)1-4(2-3)7(12)13/h1-2H2","InChIKey":"ZCRYIJDAHIGPDQ-UHFFFAOYSA-N","Average Mass":192.087,"Monoisotopic Mass":192.01308}
{"CAS":"12207-95-3","Substance Name":"Gadolinium oxide silicate (Gd2O(SiO4))","IUPAC Name":"Gadolinium orthosilicate oxide (2/1/1)","Molecular Formula":"Gd2O5Si","SMILES":"[O--].[Gd+3].[Gd+3].[O-][Si]([O-])([O-])[O-]","InChI":"InChI=1S/2Gd.O4Si.O/c;;1-5(2,3)4;/q2*+3;-4;-2","InChIKey":"SGWVTZLAEYNYJJ-UHFFFAOYSA-N","Average Mass":422.58,"Monoisotopic Mass":423.79972}
{"CAS":"114-42-1","Substance Name":"Flavaspidic Acid","IUPAC Name":"2-Butanoyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one","Molecular Formula":"C24H30O8","SMILES":"CCCC(=O)C1=C(O)C(C)=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C1O","InChI":"InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-29,31-32H,6-10H2,1-5H3","InChIKey":"HNAIAJNEQWTLNE-UHFFFAOYSA-N","Average Mass":446.496,"Monoisotopic Mass":446.19407}
{"CAS":"508233-95-2","Substance Name":"4-{2-((4-Methylphenyl)sulfanyl)phenyl)piperidine","Molecular Formula":"C18H21NS","SMILES":"CC1=CC=C(SC2=C(C=CC=C2)C2CCNCC2)C=C1","InChI":"InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3","InChIKey":"CVASBKDYSQKLSO-UHFFFAOYSA-N","Average Mass":283.43,"Monoisotopic Mass":283.13947}
{"CAS":"50-23-7","Substance Name":"Hydrocortisone","IUPAC Name":"11,17,21-Trihydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O5","SMILES":"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1","InChIKey":"JYGXADMDTFJGBT-VWUMJDOOSA-N","Average Mass":362.466,"Monoisotopic Mass":362.20932}
{"CAS":"5868-05-3","Substance Name":"Niceritrol","IUPAC Name":"2,2-Bis{[(pyridine-3-carbonyl)oxy]methyl}propane-1,3-diyl dipyridine-3-carboxylate","Molecular Formula":"C29H24N4O8","SMILES":"O=C(OCC(COC(=O)C1=CC=CN=C1)(COC(=O)C1=CC=CN=C1)COC(=O)C1=CC=CN=C1)C1=CC=CN=C1","InChI":"InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2","InChIKey":"KUEUWHJGRZKESU-UHFFFAOYSA-N","Average Mass":556.531,"Monoisotopic Mass":556.15941}
{"CAS":"34803-66-2","Substance Name":"1-(2-Pyridinyl)piperazine","IUPAC Name":"1-(Pyridin-2-yl)piperazine","Molecular Formula":"C9H13N3","SMILES":"C1CN(CCN1)C1=CC=CC=N1","InChI":"InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2","InChIKey":"GZRKXKUVVPSREJ-UHFFFAOYSA-N","Average Mass":163.224,"Monoisotopic Mass":163.11095}
{"CAS":"56689-41-9","Substance Name":"1-Chloro-1,2,2,3-tetrafluoro-3-methoxycyclopropane","IUPAC Name":"1-Chloro-1,2,2,3-tetrafluoro-3-methoxycyclopropane","Molecular Formula":"C4H3ClF4O","SMILES":"COC1(F)C(F)(F)C1(F)Cl","InChI":"InChI=1/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3","InChIKey":"LZKANMYVPJZLEW-UHFFFAOYSA-N","Average Mass":178.51,"Monoisotopic Mass":177.98085}
{"CAS":"40277-05-2","Substance Name":"2-[Bis(2-chloroethyl)amino]-4-hydroxy-1,3,2lambda~5~-oxazaphosphinan-2-one","IUPAC Name":"2-[Bis(2-chloroethyl)amino]-4-hydroxy-1,3,2lambda~5~-oxazaphosphinan-2-one","Molecular Formula":"C7H15Cl2N2O3P","SMILES":"OC1CCOP(=O)(N1)N(CCCl)CCCl","InChI":"InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)","InChIKey":"RANONBLIHMVXAJ-UHFFFAOYSA-N","Average Mass":277.08,"Monoisotopic Mass":276.01974}
{"CAS":"163936-78-5","Substance Name":"7-Chloro-3-methyl-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione","IUPAC Name":"7-Chloro-3-methyl-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione","Molecular Formula":"C8H9ClN2O2S","SMILES":"CC1NC2=C(C=C(Cl)C=C2)S(=O)(=O)N1","InChI":"InChI=1/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3","InChIKey":"VZRNTCHTJRLTMU-UHFFFAOYSA-N","Average Mass":232.68,"Monoisotopic Mass":232.00733}
{"CAS":"14940-41-1","Substance Name":"Ferrous phosphate","IUPAC Name":"Iron(2+) phosphate (3/2)","Molecular Formula":"Fe3O8P2","SMILES":"[Fe++].[Fe++].[Fe++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/3Fe.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6","InChIKey":"SDEKDNPYZOERBP-UHFFFAOYSA-H","Average Mass":357.475,"Monoisotopic Mass":357.71165}
{"CAS":"1354631-24-5","Substance Name":"MAM-2201","IUPAC Name":"[1-(5-Fluoropentyl)-1H-indol-3-yl](4-methylnaphthalen-1-yl)methanone","Molecular Formula":"C25H24FNO","SMILES":"CC1=CC=C(C(=O)C2=CN(CCCCCF)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3","InChIKey":"IGBHZHCGWLHBAE-UHFFFAOYSA-N","Average Mass":373.471,"Monoisotopic Mass":373.18419}
{"CAS":"146145-21-3","Substance Name":"3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester","IUPAC Name":"Propan-2-yl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C18H24INO2","SMILES":"CC(C)OC(=O)[C@@H]1[C@H]2CCC(C[C@@H]1C1=CC=C(I)C=C1)N2C","InChI":"InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3/t14?,15-,16-,17+/m1/s1","InChIKey":"ZAQLTGAFVMGUMB-IFFAKLHKSA-N","Average Mass":413.299,"Monoisotopic Mass":413.08517}
{"CAS":"159094-94-7","Substance Name":"NO-711","IUPAC Name":"1-(2-{[(Diphenylmethylidene)amino]oxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid","Molecular Formula":"C21H22N2O3","SMILES":"OC(=O)C1=CCCN(CCON=C(C2=CC=CC=C2)C2=CC=CC=C2)C1","InChI":"InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)","InChIKey":"NGNALWDRPKNJGR-UHFFFAOYSA-N","Average Mass":350.418,"Monoisotopic Mass":350.16304}
{"CAS":"659-85-8","Substance Name":"Tricyclo(3.1.0,02,6)hex-3-ene","IUPAC Name":"Tricyclo[3.1.0.0~2,6~]hex-3-ene","Molecular Formula":"C6H6","SMILES":"C1=CC2C3C1C23","InChI":"InChI=1S/C6H6/c1-2-4-5-3(1)6(4)5/h1-6H","InChIKey":"VMQPMGHYRISRHO-UHFFFAOYSA-N","Average Mass":78.114,"Monoisotopic Mass":78.04695}
{"CAS":"7787-58-8","Substance Name":"Bismuthine, tribromo-","IUPAC Name":"Tribromobismuthane","Molecular Formula":"BiBr3","SMILES":"Br[Bi](Br)Br","InChI":"InChI=1S/Bi.3BrH/h;3*1H/q+3;;;/p-3","InChIKey":"TXKAQZRUJUNDHI-UHFFFAOYSA-K","Average Mass":448.692,"Monoisotopic Mass":445.73541}
{"CAS":"137-40-6","Substance Name":"Sodium propionate","IUPAC Name":"Sodium propanoate","Molecular Formula":"C3H5NaO2","SMILES":"[Na+].CCC([O-])=O","InChI":"InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1","InChIKey":"JXKPEJDQGNYQSM-UHFFFAOYSA-M","Average Mass":96.061,"Monoisotopic Mass":96.01872}
{"CAS":"59865-13-3","Substance Name":"Cyclosporin A","IUPAC Name":"(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,1\n6,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone","Molecular Formula":"C62H111N11O12","SMILES":"[H][C@@]1([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C","InChI":"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1","InChIKey":"PMATZTZNYRCHOR-CGLBZJNRSA-N","Average Mass":1202.635,"Monoisotopic Mass":1201.84137}
{"CAS":"13798-23-7","Substance Name":"Hexasulfur","IUPAC Name":"Hexathiane","Molecular Formula":"S6","SMILES":"S1SSSSS1","InChI":"InChI=1S/S6/c1-2-4-6-5-3-1","InChIKey":"FEXCMMPRRBSCRG-UHFFFAOYSA-N","Average Mass":192.36,"Monoisotopic Mass":191.83243}
{"CAS":"7783-20-2","Substance Name":"Ammonium sulfate","IUPAC Name":"Diammonium sulfate","Molecular Formula":"H8N2O4S","SMILES":"[NH4+].[NH4+].[O-]S([O-])(=O)=O","InChI":"InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)","InChIKey":"BFNBIHQBYMNNAN-UHFFFAOYSA-N","Average Mass":132.13,"Monoisotopic Mass":132.02048}
{"CAS":"532-03-6","Substance Name":"Methocarbamol","IUPAC Name":"2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamate","Molecular Formula":"C11H15NO5","SMILES":"COC1=CC=CC=C1OCC(O)COC(N)=O","InChI":"InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)","InChIKey":"GNXFOGHNGIVQEH-UHFFFAOYSA-N","Average Mass":241.243,"Monoisotopic Mass":241.09502}
{"CAS":"1332-37-2","Substance Name":"Iron oxide"}
{"CAS":"544-13-8","Substance Name":"Pentanedinitrile","IUPAC Name":"Pentanedinitrile","Molecular Formula":"C5H6N2","SMILES":"N#CCCCC#N","InChI":"InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2","InChIKey":"ZTOMUSMDRMJOTH-UHFFFAOYSA-N","Average Mass":94.117,"Monoisotopic Mass":94.0531}
{"CAS":"159910-86-8","Substance Name":"Droxinavir","IUPAC Name":"N-Methylglycyl-N-{(2R,3S)-4-[(tert-butylcarbamoyl)(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-methyl-D-valinamide","Molecular Formula":"C29H51N5O4","SMILES":"CNCC(=O)N[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)[C@@H](O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)/t22-,23+,25+/m1/s1","InChIKey":"ICOKEKQSBZSLIB-CUYJMHBOSA-N","Average Mass":533.758,"Monoisotopic Mass":533.3941}
{"CAS":"506-87-6","Substance Name":"Ammonium carbonate","IUPAC Name":"Diammonium carbonate","Molecular Formula":"CH8N2O3","SMILES":"[NH4+].[NH4+].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.2H3N/c2-1(3)4;;/h(H2,2,3,4);2*1H3","InChIKey":"PRKQVKDSMLBJBJ-UHFFFAOYSA-N","Average Mass":96.086,"Monoisotopic Mass":96.05349}
{"CAS":"87980-11-8","Substance Name":"5-Aminocyclohexa-1,3-diene-1-carboxylic acid","IUPAC Name":"5-Aminocyclohexa-1,3-diene-1-carboxylic acid","Molecular Formula":"C7H9NO2","SMILES":"NC1CC(=CC=C1)C(O)=O","InChI":"InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)","InChIKey":"KFNRJXCQEJIBER-UHFFFAOYSA-N","Average Mass":139.154,"Monoisotopic Mass":139.06333}
{"CAS":"543-90-8","Substance Name":"Cadmium acetate","IUPAC Name":"Cadmium diacetate","Molecular Formula":"C4H6CdO4","SMILES":"[Cd++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Cd/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"LHQLJMJLROMYRN-UHFFFAOYSA-L","Average Mass":230.502,"Monoisotopic Mass":231.92997}
{"CAS":"259134-85-5","Substance Name":"(1S,2R,3R,5R,6S)-2-Amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid","Molecular Formula":"C8H11NO5","SMILES":"[H][C@@]12C[C@@H](O)[C@@](N)(C(O)=O)[C@]1([H])[C@@]2([H])C(O)=O","InChI":"InChI=1S/C8H11NO5/c9-8(7(13)14)3(10)1-2-4(5(2)8)6(11)12/h2-5,10H,1,9H2,(H,11,12)(H,13,14)/t2-,3+,4-,5-,8-/m0/s1","InChIKey":"NTPXNEQCDPWJQA-AZDHXYLBSA-N","Average Mass":201.178,"Monoisotopic Mass":201.06372}
{"CAS":"24887-75-0","Substance Name":"Androstane","IUPAC Name":"Androstane","Molecular Formula":"C19H32","SMILES":"[H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CCCC[C@]12C","InChI":"InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1","InChIKey":"QZLYKIGBANMMBK-FZFXZXLVSA-N","Average Mass":260.465,"Monoisotopic Mass":260.2504}
{"CAS":"96314-96-4","Substance Name":"Indo-1","IUPAC Name":"2-{4-[Bis(carboxymethyl)amino]-3-(2-{2-[bis(carboxymethyl)amino]-5-methylphenoxy}ethoxy)phenyl}-1H-indole-6-carboxylic acid","Molecular Formula":"C32H31N3O12","SMILES":"CC1=CC(OCCOC2=C(C=CC(=C2)C2=CC3=C(N2)C=C(C=C3)C(O)=O)N(CC(O)=O)CC(O)=O)=C(C=C1)N(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)","InChIKey":"AMHAQOBUZCQMHN-UHFFFAOYSA-N","Average Mass":649.609,"Monoisotopic Mass":649.19077}
{"CAS":"598-31-2","Substance Name":"Bromoacetone","IUPAC Name":"1-Bromopropan-2-one","Molecular Formula":"C3H5BrO","SMILES":"CC(=O)CBr","InChI":"InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3","InChIKey":"VQFAIAKCILWQPZ-UHFFFAOYSA-N","Average Mass":136.976,"Monoisotopic Mass":135.95238}
{"CAS":"4642-95-9","Substance Name":"Estra-4,9,11-triene-3,17-dione","IUPAC Name":"Estra-4,9,11-triene-3,17-dione","Molecular Formula":"C18H20O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1","InChIKey":"KBSXJBBFQODDTQ-RYRKJORJSA-N","Average Mass":268.356,"Monoisotopic Mass":268.14633}
{"CAS":"108-78-1","Substance Name":"Melamine","IUPAC Name":"1,3,5-Triazine-2,4,6-triamine","Molecular Formula":"C3H6N6","SMILES":"NC1=NC(N)=NC(N)=N1","InChI":"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)","InChIKey":"JDSHMPZPIAZGSV-UHFFFAOYSA-N","Average Mass":126.123,"Monoisotopic Mass":126.06539}
{"CAS":"712-48-1","Substance Name":"Diphenylchlorarsine","IUPAC Name":"Diphenylarsinous chloride","Molecular Formula":"C12H10AsCl","SMILES":"Cl[As](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10AsCl/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","InChIKey":"YHHKGKCOLGRKKB-UHFFFAOYSA-N","Average Mass":264.58,"Monoisotopic Mass":263.9687}
{"CAS":"65271-80-9","Substance Name":"Mitoxantrone","IUPAC Name":"1,4-Dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione","Molecular Formula":"C22H28N4O6","SMILES":"OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(C(O)=CC=C1O)C2=O","InChI":"InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2","InChIKey":"KKZJGLLVHKMTCM-UHFFFAOYSA-N","Average Mass":444.488,"Monoisotopic Mass":444.20089}
{"CAS":"42045-97-6","Substance Name":"Phenaridine","IUPAC Name":"N-[2,5-Dimethyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide","Molecular Formula":"C24H32N2O","SMILES":"CCC(=O)N(C1CC(C)N(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1","InChI":"InChI=1/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3","InChIKey":"ODPKHHGQKIYCTJ-UHFFFAOYSA-N","Average Mass":364.533,"Monoisotopic Mass":364.25146}
{"CAS":"7778-53-2","Substance Name":"Tripotassium phosphate","IUPAC Name":"Tripotassium phosphate","Molecular Formula":"K3O4P","SMILES":"[K+].[K+].[K+].[O-]P([O-])([O-])=O","InChI":"InChI=1S/3K.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3","InChIKey":"LWIHDJKSTIGBAC-UHFFFAOYSA-K","Average Mass":212.265,"Monoisotopic Mass":211.84454}
{"CAS":"107-07-3","Substance Name":"2-Chloroethanol","IUPAC Name":"2-Chloroethan-1-ol","Molecular Formula":"C2H5ClO","SMILES":"OCCCl","InChI":"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2","InChIKey":"SZIFAVKTNFCBPC-UHFFFAOYSA-N","Average Mass":80.51,"Monoisotopic Mass":80.00289}
{"CAS":"90132-39-1","Substance Name":"2-[3-Ethoxy-4-methoxy-5-(methylsulfanyl)phenyl]ethanamine","IUPAC Name":"2-[3-Ethoxy-4-methoxy-5-(methylsulfanyl)phenyl]ethan-1-amine","Molecular Formula":"C12H19NO2S","SMILES":"CCOC1=C(OC)C(SC)=CC(CCN)=C1","InChI":"InChI=1S/C12H19NO2S/c1-4-15-10-7-9(5-6-13)8-11(16-3)12(10)14-2/h7-8H,4-6,13H2,1-3H3","InChIKey":"BRABKKMYSDDDCR-UHFFFAOYSA-N","Average Mass":241.35,"Monoisotopic Mass":241.11365}
{"CAS":"53943-88-7","Substance Name":"Letosteine","IUPAC Name":"2-{2-[(2-Ethoxy-2-oxoethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid","Molecular Formula":"C10H17NO4S2","SMILES":"CCOC(=O)CSCCC1NC(CS1)C(O)=O","InChI":"InChI=1/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)","InChIKey":"IKOCLISPVJZJEA-UHFFFAOYSA-N","Average Mass":279.37,"Monoisotopic Mass":279.0599}
{"CAS":"107-15-3","Substance Name":"Ethylenediamine","IUPAC Name":"Ethane-1,2-diamine","Molecular Formula":"C2H8N2","SMILES":"NCCN","InChI":"InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","InChIKey":"PIICEJLVQHRZGT-UHFFFAOYSA-N","Average Mass":60.1,"Monoisotopic Mass":60.06875}
{"CAS":"11031-45-1","Substance Name":"Santalol"}
{"CAS":"961-07-9","Substance Name":"Guanosine, 2'-deoxy-","IUPAC Name":"2'-Deoxyguanosine","Molecular Formula":"C10H13N5O4","SMILES":"NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1","InChI":"InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1","InChIKey":"YKBGVTZYEHREMT-KVQBGUIXSA-N","Average Mass":267.245,"Monoisotopic Mass":267.09675}
{"CAS":"25190-06-1","Substance Name":"Polytetramethylene glycol","Molecular Formula":"(C4H8O)nH2O","SMILES":"[H]OCCCCO |lp:1:2,6:2,Sg:n:1,2,3,4,5::ht|","InChI":"InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2"}
{"CAS":"456-22-4","Substance Name":"Benzoic acid, 4-fluoro-","IUPAC Name":"4-Fluorobenzoic acid","Molecular Formula":"C7H5FO2","SMILES":"OC(=O)C1=CC=C(F)C=C1","InChI":"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","InChIKey":"BBYDXOIZLAWGSL-UHFFFAOYSA-N","Average Mass":140.113,"Monoisotopic Mass":140.02736}
{"CAS":"1162664-58-5","Substance Name":"Melitidin","Molecular Formula":"C33H40O17","SMILES":"[H][C@]1(COC(=O)CC(C)(O)CC(O)=O)O[C@@]([H])(C2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C33H40O17/c1-13-25(40)27(42)29(44)32(47-13)50-31-28(43)26(41)21(12-46-23(39)11-33(2,45)10-22(37)38)49-30(31)15-7-17(35)24-18(36)9-19(48-20(24)8-15)14-3-5-16(34)6-4-14/h3-8,13,19,21,25-32,34-35,40-45H,9-12H2,1-2H3,(H,37,38)/t13-,19?,21+,25-,26+,27+,28-,29+,30-,31+,32-,33?/m0/s1","InChIKey":"WDHYIBBEKBKMBK-SLGUWNAVSA-N","Average Mass":708.666,"Monoisotopic Mass":708.22655}
{"CAS":"486-16-8","Substance Name":"Carbinoxamine","IUPAC Name":"2-[(4-Chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethan-1-amine","Molecular Formula":"C16H19ClN2O","SMILES":"CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1","InChI":"InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3","InChIKey":"OJFSXZCBGQGRNV-UHFFFAOYSA-N","Average Mass":290.79,"Monoisotopic Mass":290.11859}
{"CAS":"13765-19-0","Substance Name":"Calcium monochromate","IUPAC Name":"Calcium tetraoxidochromate(2-)","Molecular Formula":"CaCrO4","SMILES":"[Ca++].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Ca.Cr.4O/q+2;;;;2*-1","InChIKey":"RFAFBXGYHBOUMV-UHFFFAOYSA-N","Average Mass":156.07,"Monoisotopic Mass":155.88276}
{"CAS":"60976-49-0","Substance Name":"Geraniin","Molecular Formula":"C41H28O27","SMILES":"OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC3C2OC(=O)C2=CC(=O)C4(O)OC5=C(O)C(O)=CC(=C5C2C4(O)O)C(=O)OC13","InChI":"InChI=1/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2","InChIKey":"JQQBXPCJFAKSPG-UHFFFAOYNA-N","Average Mass":952.648,"Monoisotopic Mass":952.0818}
{"CAS":"1047-16-1","Substance Name":"5,12-Dihydroquino[2,3-b]acridine-7,14-dione","IUPAC Name":"5,12-Dihydroquinolino[2,3-b]acridine-7,14-dione","Molecular Formula":"C20H12N2O2","SMILES":"O=C1C2=CC3=C(C=C2NC2=C1C=CC=C2)C(=O)C1=C(N3)C=CC=C1","InChI":"InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)","InChIKey":"NRCMAYZCPIVABH-UHFFFAOYSA-N","Average Mass":312.328,"Monoisotopic Mass":312.08988}
{"CAS":"114811-56-2","Substance Name":"1,3,6-Cyclooctatriene","Molecular Formula":"C8H10","SMILES":"C1\\C=C/C\\C=C/C=C\\1","InChI":"InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-","InChIKey":"LHNSMWDERKGLJK-DKPWQKSPSA-N","Average Mass":106.168,"Monoisotopic Mass":106.07825}
{"CAS":"83395-21-5","Substance Name":"4-Chloro-5-((2-((3-(o-chlorophenoxy)-2-hydroxypropyl)amino)ethyl)amino)-3(2H)-pyridazinone","Molecular Formula":"C15H18Cl2N4O3","SMILES":"OC(CNCCNC1=C(Cl)C(=O)NN=C1)COC1=C(Cl)C=CC=C1","InChI":"InChI=1/C15H18Cl2N4O3/c16-11-3-1-2-4-13(11)24-9-10(22)7-18-5-6-19-12-8-20-21-15(23)14(12)17/h1-4,8,10,18,22H,5-7,9H2,(H2,19,21,23)","InChIKey":"UUWABVCZFXKHSU-UHFFFAOYNA-N","Average Mass":373.23,"Monoisotopic Mass":372.0756}
{"CAS":"615250-02-7","Substance Name":"Propan-2-yl dodecylphosphonofluoridate","IUPAC Name":"Propan-2-yl dodecylphosphonofluoridate","Molecular Formula":"C15H32FO2P","SMILES":"CCCCCCCCCCCCP(F)(=O)OC(C)C","InChI":"InChI=1S/C15H32FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h15H,4-14H2,1-3H3","InChIKey":"SFRALHFBKRAJPW-UHFFFAOYSA-N","Average Mass":294.391,"Monoisotopic Mass":294.2124}
{"CAS":"2854-38-8","Substance Name":"Ergostine","IUPAC Name":"5'beta-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5alpha,8alpha-ergotaman","Molecular Formula":"C34H37N5O5","SMILES":"[H][C@@]12CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)N1C(=O)[C@](CC)(NC(=O)[C@@]3([H])CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O","InChI":"InChI=1S/C34H37N5O5/c1-3-33(36-30(40)22-16-24-23-11-7-12-25-29(23)21(18-35-25)17-26(24)37(2)19-22)32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33/h4-7,9-12,16,18,22,26-28,35,43H,3,8,13-15,17,19H2,1-2H3,(H,36,40)/t22-,26-,27-,28+,33-,34+/m1/s1","InChIKey":"BOLCFGMGGWCOOE-UQNXEMKDSA-N","Average Mass":595.7,"Monoisotopic Mass":595.27947}
{"CAS":"530-59-6","Substance Name":"3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid","IUPAC Name":"(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid","Molecular Formula":"C11H12O5","SMILES":"COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O","InChI":"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+","InChIKey":"PCMORTLOPMLEFB-ONEGZZNKSA-N","Average Mass":224.212,"Monoisotopic Mass":224.06847}
{"CAS":"18496-25-8","Substance Name":"Sulfide","IUPAC Name":"Sulfide","Molecular Formula":"S","SMILES":"[S--]","InChI":"InChI=1S/S/q-2","InChIKey":"UCKMPCXJQFINFW-UHFFFAOYSA-N","Average Mass":32.06,"Monoisotopic Mass":31.97317}
{"CAS":"781613-23-8","Substance Name":"Tesevatinib","Molecular Formula":"C24H25Cl2FN4O2","SMILES":"COC1=CC2=C(NC3=CC=C(Cl)C(Cl)=C3F)N=CN=C2C=C1OC[C@H]1C[C@H]2CN(C)C[C@H]2C1","InChI":"InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13-,14-,15+","InChIKey":"HVXKQKFEHMGHSL-QKDCVEJESA-N","Average Mass":491.39,"Monoisotopic Mass":490.13386}
{"CAS":"289-67-8","Substance Name":"pyrylium","IUPAC Name":"Pyran-1-ium","Molecular Formula":"C5H5O","SMILES":"C1=CC=[O+]C=C1","InChI":"InChI=1S/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1","InChIKey":"WVIICGIFSIBFOG-UHFFFAOYSA-N","Average Mass":81.093,"Monoisotopic Mass":81.03349}
{"CAS":"16375-56-7","Substance Name":"Naphthylvinylpyridine","Molecular Formula":"C17H13N","SMILES":"C(=CC1=CC=CC2=CC=CC=C12)C1=CC=NC=C1","InChI":"InChI=1S/C17H13N/c1-2-7-17-15(4-1)5-3-6-16(17)9-8-14-10-12-18-13-11-14/h1-13H","InChIKey":"FLKDRTOVVLNOLV-UHFFFAOYSA-N","Average Mass":231.298,"Monoisotopic Mass":231.1048}
{"CAS":"6247-62-7","Substance Name":"Tiglyl-coenzyme A","Molecular Formula":"C26H42N7O17P3S","SMILES":"C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N","InChI":"InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1","InChIKey":"PMWATMXOQQZNBX-DKBZLLMOSA-N","Average Mass":849.64,"Monoisotopic Mass":849.15707}
{"CAS":"13812-43-6","Substance Name":"Nitrogen fluoride (N2F2), (Z)-","IUPAC Name":"(Z)-Difluorodiazene","Molecular Formula":"F2N2","SMILES":"F\\N=N/F","InChI":"InChI=1S/F2N2/c1-3-4-2/b4-3-","InChIKey":"DUQAODNTUBJRGF-ARJAWSKDSA-N","Average Mass":66.011,"Monoisotopic Mass":66.00295}
{"CAS":"90-69-7","Substance Name":"Lobeline","IUPAC Name":"2-{(2R,6S)-6-[(2S)-2-Hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethan-1-one","Molecular Formula":"C22H27NO2","SMILES":"CN1[C@H](C[C@H](O)C2=CC=CC=C2)CCC[C@@H]1CC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1","InChIKey":"MXYUKLILVYORSK-HBMCJLEFSA-N","Average Mass":337.463,"Monoisotopic Mass":337.20418}
{"CAS":"26386-88-9","Substance Name":"Diphenyl phosphorazidate","IUPAC Name":"Diphenyl phosphorazidate","Molecular Formula":"C12H10N3O3P","SMILES":"[N-]=[N+]=NP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1","InChI":"InChI=1S/C12H10N3O3P/c13-14-15-19(16,17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-10H","InChIKey":"SORGEQQSQGNZFI-UHFFFAOYSA-N","Average Mass":275.204,"Monoisotopic Mass":275.04598}
{"CAS":"303-42-4","Substance Name":"Methenolone enanthate","IUPAC Name":"1-Methyl-3-oxo-5alpha-androst-1-en-17beta-yl heptanoate","Molecular Formula":"C27H42O3","SMILES":"CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1","InChIKey":"TXUICONDJPYNPY-FRXWOFFRSA-N","Average Mass":414.63,"Monoisotopic Mass":414.3134}
{"CAS":"167394-39-0","Substance Name":"1,3-Benzodioxolyl-N-ethylbutanamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-ethylbutan-2-amine","Molecular Formula":"C13H19NO2","SMILES":"CCNC(CC)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3","InChIKey":"IYZPKSQJPVUWRO-UHFFFAOYSA-N","Average Mass":221.3,"Monoisotopic Mass":221.14158}
{"CAS":"180384-57-0","Substance Name":"Tezosentan","IUPAC Name":"N-{6-(2-Hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl}-5-(propan-2-yl)pyridine-2-sulfonamide","Molecular Formula":"C27H27N9O6S","SMILES":"COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=NC=C(C=C2)C(C)C)N=C(N=C1OCCO)C1=CC(=NC=C1)C1=NNN=N1","InChI":"InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)","InChIKey":"TUYWTLTWNJOZNY-UHFFFAOYSA-N","Average Mass":605.63,"Monoisotopic Mass":605.1805}
{"CAS":"40796-97-2","Substance Name":"Bemesetron","IUPAC Name":"(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate","Molecular Formula":"C15H17Cl2NO2","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C1=CC(Cl)=CC(Cl)=C1","InChI":"InChI=1/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+","InChIKey":"MNJNPLVXBISNSX-WDNDVIMCSA-N","Average Mass":314.21,"Monoisotopic Mass":313.06363}
{"CAS":"35100-44-8","Substance Name":"Endrysone","Molecular Formula":"C22H30O3","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1","InChIKey":"VDNZZIYSCXESNI-ILSZZQPISA-N","Average Mass":342.479,"Monoisotopic Mass":342.21949}
{"CAS":"2088918-01-6","Substance Name":"Cyclopentyl fentanyl","Molecular Formula":"C25H32N2O","SMILES":"O=C(C1CCCC1)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C25H32N2O/c28-25(22-11-7-8-12-22)27(23-13-5-2-6-14-23)24-16-19-26(20-17-24)18-15-21-9-3-1-4-10-21/h1-6,9-10,13-14,22,24H,7-8,11-12,15-20H2","InChIKey":"PEASFKSPITUZGT-UHFFFAOYSA-N","Average Mass":376.544,"Monoisotopic Mass":376.25146}
{"CAS":"2409072-20-2","Substance Name":"Darobactin A","Molecular Formula":"C47H55N11O12","SMILES":"[H][C@]12NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC3=CNC4=C3C=CC=C4O[C@]1([H])C1=CNC3=CC(=CC=C13)[C@H](CCCN)[C@H](NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C47H55N11O12/c48-13-5-9-25-23-11-12-27-28(19-51-30(27)16-23)40-39(58-42(63)31(17-36(50)61)53-41(62)29(49)15-24-18-52-37-26(24)8-4-10-35(37)70-40)46(67)56-34(21-60)44(65)57-38(25)45(66)55-33(20-59)43(64)54-32(47(68)69)14-22-6-2-1-3-7-22/h1-4,6-8,10-12,16,18-19,25,29,31-34,38-40,51-52,59-60H,5,9,13-15,17,20-21,48-49H2,(H2,50,61)(H,53,62)(H,54,64)(H,55,66)(H,56,67)(H,57,65)(H,58,63)(H,68,69)/t25-,29-,31-,32-,33-,34-,38-,39-,40+/m0/s1","InChIKey":"HRMCRRLPTVSYHJ-KUDSBEMESA-N","Average Mass":966.022,"Monoisotopic Mass":965.40317}
{"CAS":"81409-90-7","Substance Name":"Cabergoline","IUPAC Name":"N-[3-(Dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8beta-carboxamide","Molecular Formula":"C26H37N5O2","SMILES":"CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(CC=C)C1","InChI":"InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1","InChIKey":"KORNTPPJEAJQIU-KJXAQDMKSA-N","Average Mass":451.615,"Monoisotopic Mass":451.29473}
{"CAS":"3020-09-5","Substance Name":"Robinetinidin","IUPAC Name":"3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-1-ium chloride","Molecular Formula":"C15H11ClO6","SMILES":"[Cl-].OC1=CC=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C15H10O6.ClH/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8;/h1-6H,(H4-,16,17,18,19,20);1H","InChIKey":"SSFSVCKWRJIXDS-UHFFFAOYSA-N","Average Mass":322.7,"Monoisotopic Mass":322.02442}
{"CAS":"9000-91-3","Substance Name":".beta.-Amylase"}
{"CAS":"142139-60-4","Substance Name":"N-(1-(4-Methoxyphenyl)-1-methylethyl)-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide","Molecular Formula":"C29H40N2O3","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC(C)(C)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C29H40N2O3/c1-27(2,18-6-8-19(34-5)9-7-18)31-26(33)23-12-11-21-20-10-13-24-29(4,17-15-25(32)30-24)22(20)14-16-28(21,23)3/h6-9,15,17,20-24H,10-14,16H2,1-5H3,(H,30,32)(H,31,33)/t20-,21-,22-,23+,24+,28-,29+/m0/s1","InChIKey":"NAGKTIAFDQEFJI-DPMIIFTQSA-N","Average Mass":464.65,"Monoisotopic Mass":464.30389}
{"CAS":"7654-03-7","Substance Name":"Benmoxin","IUPAC Name":"N'-(1-Phenylethyl)benzohydrazide","Molecular Formula":"C15H16N2O","SMILES":"CC(NNC(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)","InChIKey":"BEWNZPMDJIGBED-UHFFFAOYSA-N","Average Mass":240.306,"Monoisotopic Mass":240.12626}
{"CAS":"75899-68-2","Substance Name":"(2E)-4-Hydroxy-2-nonenal","IUPAC Name":"(2E)-4-Hydroxynon-2-enal","Molecular Formula":"C9H16O2","SMILES":"CCCCCC(O)\\C=C\\C=O","InChI":"InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+","InChIKey":"JVJFIQYAHPMBBX-FNORWQNLSA-N","Average Mass":156.225,"Monoisotopic Mass":156.11503}
{"CAS":"463-78-5","Substance Name":"Orthoformic acid","IUPAC Name":"Methanetriol","Molecular Formula":"CH4O3","SMILES":"OC(O)O","InChI":"InChI=1S/CH4O3/c2-1(3)4/h1-4H","InChIKey":"RLAHWVDQYNDAGG-UHFFFAOYSA-N","Average Mass":64.04,"Monoisotopic Mass":64.01604}
{"CAS":"486-79-3","Substance Name":"Dipyrocetyl","IUPAC Name":"2,3-Bis(acetyloxy)benzoic acid","Molecular Formula":"C11H10O6","SMILES":"CC(=O)OC1=C(OC(C)=O)C(=CC=C1)C(O)=O","InChI":"InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)","InChIKey":"NYIZXMGNIUSNKL-UHFFFAOYSA-N","Average Mass":238.195,"Monoisotopic Mass":238.04774}
{"CAS":"185913-78-4","Substance Name":"N-tert-Butyl-4-{5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxospiro[cyclohexane-1,3'-indole]-1'(2'H)-sulfonyl}-3-methoxybenzamide","IUPAC Name":"N-tert-Butyl-4-{5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxospiro[cyclohexane-1,3'-indole]-1'(2'H)-sulfonyl}-3-methoxybenzamide","Molecular Formula":"C33H45N3O8S","SMILES":"CCOC1=CC=C2N(C(=O)C3(CCC(CC3)OCCN3CCOCC3)C2=C1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C","InChI":"InChI=1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)","InChIKey":"QKXJWFOKVQWEDZ-UHFFFAOYSA-N","Average Mass":643.8,"Monoisotopic Mass":643.29274}
{"CAS":"15545-48-9","Substance Name":"Chlorotoluron","IUPAC Name":"N'-(3-Chloro-4-methylphenyl)-N,N-dimethylurea","Molecular Formula":"C10H13ClN2O","SMILES":"CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1","InChI":"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)","InChIKey":"JXCGFZXSOMJFOA-UHFFFAOYSA-N","Average Mass":212.68,"Monoisotopic Mass":212.07164}
{"CAS":"39492-01-8","Substance Name":"Gabexate","IUPAC Name":"Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate","Molecular Formula":"C16H23N3O4","SMILES":"CCOC(=O)C1=CC=C(OC(=O)CCCCCNC(N)=N)C=C1","InChI":"InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)","InChIKey":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","Average Mass":321.377,"Monoisotopic Mass":321.16886}
{"CAS":"140-90-9","Substance Name":"SEX","IUPAC Name":"Sodium O-ethyl carbonodithioate","Molecular Formula":"C3H5NaOS2","SMILES":"[Na+].CCOC([S-])=S","InChI":"InChI=1S/C3H6OS2.Na/c1-2-4-3(5)6;/h2H2,1H3,(H,5,6);/q;+1/p-1","InChIKey":"RZFBEFUNINJXRQ-UHFFFAOYSA-M","Average Mass":144.18,"Monoisotopic Mass":143.96795}
{"CAS":"20074-52-6","Substance Name":"Fe+3 ion","IUPAC Name":"Iron(3+)","Molecular Formula":"Fe","SMILES":"[Fe+3]","InChI":"InChI=1S/Fe/q+3","InChIKey":"VTLYFUHAOXGGBS-UHFFFAOYSA-N","Average Mass":55.843,"Monoisotopic Mass":55.93329}
{"CAS":"2459-09-8","Substance Name":"Methyl isonicotinate","IUPAC Name":"Methyl pyridine-4-carboxylate","Molecular Formula":"C7H7NO2","SMILES":"COC(=O)C1=CC=NC=C1","InChI":"InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3","InChIKey":"OLXYLDUSSBULGU-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"79640-85-0","Substance Name":"2,10,11-triol hydrobromide","IUPAC Name":"(6aR)-6-Propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol--hydrogen bromide (1/1)","Molecular Formula":"C19H22BrNO3","SMILES":"Br.[H][C@]12CC3=CC=C(O)C(O)=C3C3=CC(O)=CC(CCN1CCC)=C23","InChI":"InChI=1S/C19H21NO3.BrH/c1-2-6-20-7-5-12-8-13(21)10-14-17(12)15(20)9-11-3-4-16(22)19(23)18(11)14;/h3-4,8,10,15,21-23H,2,5-7,9H2,1H3;1H/t15-;/m1./s1","InChIKey":"KIAIFHTWTMKEDI-XFULWGLBSA-N","Average Mass":392.293,"Monoisotopic Mass":391.07831}
{"CAS":"14977-61-8","Substance Name":"Chromyl chloride","IUPAC Name":"Dichlorido[bis(oxido)]chromium","Molecular Formula":"Cl2CrO2","SMILES":"Cl[Cr](Cl)(=O)=O","InChI":"InChI=1S/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2","InChIKey":"AHXGRMIPHCAXFP-UHFFFAOYSA-L","Average Mass":154.89,"Monoisotopic Mass":153.86804}
{"CAS":"89786-04-9","Substance Name":"Tazobactam","IUPAC Name":"(2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda~6~-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C10H12N4O5S","SMILES":"C[C@]1(CN2C=CN=N2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O","InChI":"InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1","InChIKey":"LPQZKKCYTLCDGQ-WEDXCCLWSA-N","Average Mass":300.29,"Monoisotopic Mass":300.05284}
{"CAS":"16562-13-3","Substance Name":"3,9-Dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,10-diol","IUPAC Name":"3,9-Dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,10-diol","Molecular Formula":"C19H21NO4","SMILES":"COC1=C(O)C=C2C3CC4=C(CN3CCC2=C1)C(OC)=C(O)C=C4","InChI":"InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3","InChIKey":"JKPISQIIWUONPB-UHFFFAOYSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"820231-95-6","Substance Name":"Sazetidine A","IUPAC Name":"6-(5-{[(2S)-Azetidin-2-yl]methoxy}pyridin-3-yl)hex-5-yn-1-ol","Molecular Formula":"C15H20N2O2","SMILES":"OCCCCC#CC1=CC(OC[C@@H]2CCN2)=CN=C1","InChI":"InChI=1S/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/m0/s1","InChIKey":"WONBUILDJNKYCB-AWEZNQCLSA-N","Average Mass":260.337,"Monoisotopic Mass":260.15248}
{"CAS":"288-26-6","Substance Name":"1,2-Dithiole","Molecular Formula":"C3H4S2","SMILES":"C1SSC=C1","InChI":"InChI=1S/C3H4S2/c1-2-4-5-3-1/h1-2H,3H2","InChIKey":"PCGDBWLKAYKBTN-UHFFFAOYSA-N","Average Mass":104.19,"Monoisotopic Mass":103.97544}
{"CAS":"25658-42-8","Substance Name":"Zirconium nitride (ZrN)","IUPAC Name":"Nitridozirconium","Molecular Formula":"NZr","SMILES":"N#[Zr]","InChI":"InChI=1S/N.Zr","InChIKey":"ZVWKZXLXHLZXLS-UHFFFAOYSA-N","Average Mass":105.231,"Monoisotopic Mass":103.90777}
{"CAS":"106-69-4","Substance Name":"1,2,6-Hexanetriol","IUPAC Name":"Hexane-1,2,6-triol","Molecular Formula":"C6H14O3","SMILES":"OCCCCC(O)CO","InChI":"InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2","InChIKey":"ZWVMLYRJXORSEP-UHFFFAOYSA-N","Average Mass":134.175,"Monoisotopic Mass":134.09429}
{"CAS":"1314-85-8","Substance Name":"3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.02,6]heptane","IUPAC Name":"3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.0~2,6~]heptane","Molecular Formula":"P4S3","SMILES":"S1P2P3SP1SP23","InChI":"InChI=1S/P4S3/c5-1-2-3(1)7-4(5)6-2","InChIKey":"RWQFRHVDPXXRQN-UHFFFAOYSA-N","Average Mass":220.08,"Monoisotopic Mass":219.81126}
{"CAS":"12030-51-2","Substance Name":"Iridium sulfide (IrS2)","IUPAC Name":"Bis(sulfido)iridium","Molecular Formula":"IrS2","SMILES":"S=[Ir]=S","InChI":"InChI=1S/Ir.2S","InChIKey":"DUFDGYWNCWKJSM-UHFFFAOYSA-N","Average Mass":256.34,"Monoisotopic Mass":256.90706}
{"CAS":"503612-47-3","Substance Name":"Apixaban","IUPAC Name":"1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide","Molecular Formula":"C25H25N5O4","SMILES":"COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O","InChI":"InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)","InChIKey":"QNZCBYKSOIHPEH-UHFFFAOYSA-N","Average Mass":459.506,"Monoisotopic Mass":459.19065}
{"CAS":"1072874-90-8","Substance Name":"Miravirsen"}
{"CAS":"10248-58-5","Substance Name":"Tricyclo[3.3.1.1~3,7~]tetraphosphoxane","IUPAC Name":"Tricyclo[3.3.1.1~3,7~]tetraphosphoxane","Molecular Formula":"O6P4","SMILES":"O1P2OP3OP1OP(O2)O3","InChI":"InChI=1S/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9","InChIKey":"VSAISIQCTGDGPU-UHFFFAOYSA-N","Average Mass":219.889,"Monoisotopic Mass":219.86454}
{"CAS":"213007-95-5","Substance Name":"(3S)-3-[(5-Methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine","Molecular Formula":"C14H19NO2","SMILES":"[H][C@@]1(CCNC1)OC1=C2CCCC2=CC=C1OC","InChI":"InChI=1S/C14H19NO2/c1-16-13-6-5-10-3-2-4-12(10)14(13)17-11-7-8-15-9-11/h5-6,11,15H,2-4,7-9H2,1H3/t11-/m0/s1","InChIKey":"QDJAYXYEXHVXJV-NSHDSACASA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"626-64-2","Substance Name":"4-Pyridinol","IUPAC Name":"Pyridin-4-ol","Molecular Formula":"C5H5NO","SMILES":"OC1=CC=NC=C1","InChI":"InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)","InChIKey":"GCNTZFIIOFTKIY-UHFFFAOYSA-N","Average Mass":95.101,"Monoisotopic Mass":95.03711}
{"CAS":"12023-99-3","Substance Name":"Gallium(III) hydroxide","IUPAC Name":"Gallium trihydroxide","Molecular Formula":"GaH3O3","SMILES":"[OH-].[OH-].[OH-].[Ga+3]","InChI":"InChI=1S/Ga.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"DNUARHPNFXVKEI-UHFFFAOYSA-K","Average Mass":120.744,"Monoisotopic Mass":119.93379}
{"CAS":"25135-20-0","Substance Name":"Polycyclohexylenedimethylene terephthalate"}
{"CAS":"128298-28-2","Substance Name":"Remacemide","IUPAC Name":"N-(1,2-Diphenylpropan-2-yl)glycinamide","Molecular Formula":"C17H20N2O","SMILES":"CC(CC1=CC=CC=C1)(NC(=O)CN)C1=CC=CC=C1","InChI":"InChI=1/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)","InChIKey":"YSGASDXSLKIKOD-UHFFFAOYSA-N","Average Mass":268.36,"Monoisotopic Mass":268.15756}
{"CAS":"914458-42-7","Substance Name":"(naphthalen-1-yl)[5-(naphthalen-1-yl)-1-pentyl-1H-pyrrol-3-yl]methanone","IUPAC Name":"(Naphthalen-1-yl)[5-(naphthalen-1-yl)-1-pentyl-1H-pyrrol-3-yl]methanone","Molecular Formula":"C30H27NO","SMILES":"CCCCCN1C=C(C=C1C1=CC=CC2=CC=CC=C12)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C30H27NO/c1-2-3-8-19-31-21-24(30(32)28-18-10-14-23-12-5-7-16-26(23)28)20-29(31)27-17-9-13-22-11-4-6-15-25(22)27/h4-7,9-18,20-21H,2-3,8,19H2,1H3","InChIKey":"WVISOUYKTUUDFW-UHFFFAOYSA-N","Average Mass":417.552,"Monoisotopic Mass":417.20926}
{"CAS":"69907-17-1","Substance Name":"Indopanolol","Molecular Formula":"C20H23ClN2O3","SMILES":"CC1=C(Cl)C2=C(OCC(O)CNCCOC3=CC=CC=C3)C=CC=C2N1","InChI":"InChI=1/C20H23ClN2O3/c1-14-20(21)19-17(23-14)8-5-9-18(19)26-13-15(24)12-22-10-11-25-16-6-3-2-4-7-16/h2-9,15,22-24H,10-13H2,1H3","InChIKey":"KTODVGFADXOWDU-UHFFFAOYNA-N","Average Mass":374.87,"Monoisotopic Mass":374.13972}
{"CAS":"66346-05-2","Substance Name":"1H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-, (S-(R*,R*))-","IUPAC Name":"(2S,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol","Molecular Formula":"C15H20ClN3O","SMILES":"CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1","InChI":"InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1","InChIKey":"RMOGWMIKYWRTKW-UONOGXRCSA-N","Average Mass":293.8,"Monoisotopic Mass":293.12949}
{"CAS":"99393-62-1","Substance Name":"HEPTANITROCUBANE","IUPAC Name":"1,2,3,4,5,6,7-Heptanitrocubane","Molecular Formula":"C8HN7O14","SMILES":"[O-][N+](=O)C12C3C4([N+]([O-])=O)C1([N+]([O-])=O)C1([N+]([O-])=O)C2([N+]([O-])=O)C3([N+]([O-])=O)C41[N+]([O-])=O","InChI":"InChI=1S/C8HN7O14/c16-9(17)2-1-3(10(18)19)5(2,12(22)23)8(15(28)29)6(2,13(24)25)4(1,11(20)21)7(3,8)14(26)27/h1H","InChIKey":"GUPWSTKEIMSQHI-UHFFFAOYSA-N","Average Mass":419.131,"Monoisotopic Mass":418.95815}
{"CAS":"1781829-56-8","Substance Name":"Methoxmetamine","Molecular Formula":"C14H19NO2","SMILES":"CNC1(CCCCC1=O)C1=CC(OC)=CC=C1","InChI":"InChI=1/C14H19NO2/c1-15-14(9-4-3-8-13(14)16)11-6-5-7-12(10-11)17-2/h5-7,10,15H,3-4,8-9H2,1-2H3","InChIKey":"ZGQWDAOLJNAADS-UHFFFAOYNA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"14878-31-0","Substance Name":"Disodium tetracarbonylferrate","Molecular Formula":"C4FeNa2O4","SMILES":"[Na+].[Na+].[Fe++].[C-]#[O].[C-]#[O].[C-]#[O].[C-]#[O]","InChI":"InChI=1S/4CO.Fe.2Na/c4*1-2;;;/q4*-1;+2;2*+1","InChIKey":"IZZJLYQODDWTRR-UHFFFAOYSA-N","Average Mass":213.865,"Monoisotopic Mass":213.89413}
{"CAS":"70-11-1","Substance Name":"2-Bromoacetophenone","IUPAC Name":"2-Bromo-1-phenylethan-1-one","Molecular Formula":"C8H7BrO","SMILES":"BrCC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2","InChIKey":"LIGACIXOYTUXAW-UHFFFAOYSA-N","Average Mass":199.047,"Monoisotopic Mass":197.96803}
{"CAS":"6621-47-2","Substance Name":"Perhexiline","IUPAC Name":"2-(2,2-Dicyclohexylethyl)piperidine","Molecular Formula":"C19H35N","SMILES":"C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1","InChI":"InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2","InChIKey":"CYXKNKQEMFBLER-UHFFFAOYSA-N","Average Mass":277.496,"Monoisotopic Mass":277.27695}
{"CAS":"33377-72-9","Substance Name":"Theaflavin digallate","IUPAC Name":"(2R,3R)-2-{3,6-Dihydroxy-5-oxo-4-[(3,4,5-trihydroxybenzoyl)oxy]-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl 3,4,5\n-trihydroxybenzoate","Molecular Formula":"C43H32O20","SMILES":"O[C@@H]1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[C@@H]1C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=C1C=C(C=C(O)C2=O)C1OC2=C(C[C@H]1O)C(O)=CC(O)=C2","InChI":"InChI=1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11,30-31,39-40,44-50,52-56H,12-13H2,(H,51,57)/t30-,31-,39?,40-/m1/s1","InChIKey":"TUJOKWPTOVJHLY-JBJHRQGLSA-N","Average Mass":868.709,"Monoisotopic Mass":868.14869}
{"CAS":"1233855-46-3","Substance Name":"N-Cyclohexyl-N-methyl-4-(1-oxido-3-pyridinyl)-1H-imidazole-1-carboxamide","IUPAC Name":"N-Cyclohexyl-N-methyl-4-(1-oxo-1lambda~5~-pyridin-3-yl)-1H-imidazole-1-carboxamide","Molecular Formula":"C16H20N4O2","SMILES":"CN(C1CCCCC1)C(=O)N1C=NC(=C1)C1=C[N+]([O-])=CC=C1","InChI":"InChI=1S/C16H20N4O2/c1-18(14-7-3-2-4-8-14)16(21)19-11-15(17-12-19)13-6-5-9-20(22)10-13/h5-6,9-12,14H,2-4,7-8H2,1H3","InChIKey":"DOWVMJFBDGWVML-UHFFFAOYSA-N","Average Mass":300.362,"Monoisotopic Mass":300.15863}
{"CAS":"63918-89-8","Substance Name":"O-Mustard (T)","IUPAC Name":"1-Chloro-2-[(2-{2-[(2-chloroethyl)sulfanyl]ethoxy}ethyl)sulfanyl]ethane","Molecular Formula":"C8H16Cl2OS2","SMILES":"ClCCSCCOCCSCCCl","InChI":"InChI=1S/C8H16Cl2OS2/c9-1-5-12-7-3-11-4-8-13-6-2-10/h1-8H2","InChIKey":"FWVCSXWHVOOTFJ-UHFFFAOYSA-N","Average Mass":263.24,"Monoisotopic Mass":262.00196}
{"CAS":"560085-11-2","Substance Name":"77-LH-28-1","IUPAC Name":"1-[3-(4-Butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2(1H)-one","Molecular Formula":"C21H32N2O","SMILES":"CCCCC1CCN(CCCN2C(=O)CCC3=CC=CC=C23)CC1","InChI":"InChI=1S/C21H32N2O/c1-2-3-7-18-12-16-22(17-13-18)14-6-15-23-20-9-5-4-8-19(20)10-11-21(23)24/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3","InChIKey":"PHMGZAICAOYEAF-UHFFFAOYSA-N","Average Mass":328.5,"Monoisotopic Mass":328.25146}
{"CAS":"NOCAS_1336315","Substance Name":"Benzyl (2S)-2-[[(2S)-2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]propanoate","Molecular Formula":"C25H34N2O3S3","SMILES":"CSCC[C@H](N)CSSC[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)OCC1=CC=CC=C1","InChI":"InChI=1/C25H34N2O3S3/c1-19(25(29)30-16-21-11-7-4-8-12-21)27-24(28)22(15-20-9-5-3-6-10-20)17-32-33-18-23(26)13-14-31-2/h3-12,19,22-23H,13-18,26H2,1-2H3,(H,27,28)/t19-,22+,23-/s2","InChIKey":"XHWYFTNNIZGHRW-ZNKJUUQINA-N","Average Mass":506.74,"Monoisotopic Mass":506.17316}
{"CAS":"3397-23-7","Substance Name":"Ornipressin","Molecular Formula":"C45H63N13O12S2","SMILES":"[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SSC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]","InChI":"InChI=1S/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1","InChIKey":"MUNMIGOEDGHVLE-LGYYRGKSSA-N","Average Mass":1042.2,"Monoisotopic Mass":1041.41606}
{"CAS":"142-82-5","Substance Name":"Heptane","IUPAC Name":"Heptane","Molecular Formula":"C7H16","SMILES":"CCCCCCC","InChI":"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChIKey":"IMNFDUFMRHMDMM-UHFFFAOYSA-N","Average Mass":100.205,"Monoisotopic Mass":100.1252}
{"CAS":"868169-64-6","Substance Name":"Imetelstat [USAN:INN]","Molecular Formula":"C148H211N68O53P13S13","SMILES":"CCCCCCCCCCCCCCCC(=O)NCC(O)COP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1NP(S)(=O)OC[C@H]1O[C@H](C[C@@H]1N)N1C=NC2=C(N)N=CN=C12)N1C=NC2=C(N)N=CN=C12)N1C=CC(N)=NC1=O)N1C=NC2=C(N)N=CN=C12)N1C=NC2=C1N=C(N)NC2=O)N1C=NC2=C(N)N=CN=C12)N1C=C(C)C(=O)NC1=O)N1C=C(C)C(=O)NC1=O)N1C=NC2=C1N=C(N)NC2=O)N1C=NC2=C1N=C(N)NC2=O)N1C=NC2=C1N=C(N)NC2=O)N1C=NC2=C(N)N=CN=C12)N1C=C(C)C(=O)NC1=O","InChI":"InChI=1S/C148H211N68O53P13S13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-97(218)160-34-69(217)38-255-282(242,295)256-51-95-74(25-102(261-95)207-37-68(4)136(221)191-148(207)229)195-274(234,287)249-45-89-78(29-106(264-89)212-61-175-115-124(155)165-56-170-129(115)212)199-277(237,290)252-48-92-81(32-109(267-92)215-64-178-118-132(215)183-143(158)187-139(118)224)202-280(240,293)254-50-94-82(33-110(269-94)216-65-179-119-133(216)184-144(159)188-140(119)225)203-281(241,294)253-49-93-79(30-107(268-93)213-62-176-116-130(213)181-141(156)185-137(116)222)200-278(238,291)246-42-86-72(23-100(260-86)205-35-66(2)134(219)189-146(205)227)193-272(232,285)245-41-85-73(24-101(259-85)206-36-67(3)135(220)190-147(206)228)194-273(233,286)248-44-88-77(28-105(263-88)211-60-174-114-123(154)164-55-169-128(114)211)198-276(236,289)251-47-91-80(31-108(266-91)214-63-177-117-131(214)182-142(157)186-138(117)223)201-279(239,292)250-46-90-76(27-104(265-90)210-59-173-113-122(153)163-54-168-127(113)210)197-275(235,288)244-40-84-71(22-99(258-84)204-20-19-96(150)180-145(204)226)192-271(231,284)247-43-87-75(26-103(262-87)209-58-172-112-121(152)162-53-167-126(112)209)196-270(230,283)243-39-83-70(149)21-98(257-83)208-57-171-111-120(151)161-52-166-125(111)208/h19-20,35-37,52-65,69-95,98-110,217H,5-18,21-34,38-51,149H2,1-4H3,(H,160,218)(H,242,295)(H2,150,180,226)(H2,151,161,166)(H2,152,162,167)(H2,153,163,168)(H2,154,164,169)(H2,155,165,170)(H,189,219,227)(H,190,220,228)(H,191,221,229)(H2,192,231,284)(H2,193,232,285)(H2,194,233,286)(H2,195,234,287)(H2,196,230,283)(H2,197,235,288)(H2,198,236,289)(H2,199,237,290)(H2,200,238,291)(H2,201,239,292)(H2,202,240,293)(H2,203,241,294)(H3,156,181,185,222)(H3,157,182,186,223)(H3,158,183,187,224)(H3,159,184,188,225)/t69?,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,270?,271?,272?,273?,274?,275?,276?,277?,278?,279?,280?,281?,282?/m0/s1","InChIKey":"LVZYXEALRXBLJZ-ISQYCPACSA-N","Average Mass":4610.18,"Monoisotopic Mass":4606.88642}
{"CAS":"75917-92-9","Substance Name":"Iofetamine (123I)","IUPAC Name":"1-[4-(~123~I)Iodophenyl]-N-(propan-2-yl)propan-2-amine","Molecular Formula":"C12H18[123I]N","SMILES":"CC(C)NC(C)CC1=CC=C([123I])C=C1","InChI":"InChI=1/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/i13-4","InChIKey":"ISEHJSHTIVKELA-DCWJVSPSSA-N","Average Mass":299.189,"Monoisotopic Mass":299.04952}
{"CAS":"18173-90-5","Substance Name":"3-(Trimethylsilyl)propane-1-sulfonic acid","IUPAC Name":"3-(Trimethylsilyl)propane-1-sulfonic acid","Molecular Formula":"C6H16O3SSi","SMILES":"C[Si](C)(C)CCCS(O)(=O)=O","InChI":"InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)","InChIKey":"TVZRAEYQIKYCPH-UHFFFAOYSA-N","Average Mass":196.34,"Monoisotopic Mass":196.05894}
{"CAS":"102-76-1","Substance Name":"Triacetin","IUPAC Name":"Propane-1,2,3-triyl triacetate","Molecular Formula":"C9H14O6","SMILES":"CC(=O)OCC(COC(C)=O)OC(C)=O","InChI":"InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3","InChIKey":"URAYPUMNDPQOKB-UHFFFAOYSA-N","Average Mass":218.205,"Monoisotopic Mass":218.07904}
{"CAS":"398473-34-2","Substance Name":"1-[3-[4-(1-Piperidinylmethyl)phenoxy]propyl]piperidine","IUPAC Name":"1-(3-{4-[(Piperidin-1-yl)methyl]phenoxy}propyl)piperidine","Molecular Formula":"C20H32N2O","SMILES":"C(COC1=CC=C(CN2CCCCC2)C=C1)CN1CCCCC1","InChI":"InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2","InChIKey":"PTKHFRNHJULJKT-UHFFFAOYSA-N","Average Mass":316.489,"Monoisotopic Mass":316.25146}
{"CAS":"354-56-3","Substance Name":"CFC-111","IUPAC Name":"1,1,1,2,2-Pentachloro-2-fluoroethane","Molecular Formula":"C2Cl5F","SMILES":"FC(Cl)(Cl)C(Cl)(Cl)Cl","InChI":"InChI=1S/C2Cl5F/c3-1(4,5)2(6,7)8","InChIKey":"KQKBWZDTYSQPMD-UHFFFAOYSA-N","Average Mass":220.27,"Monoisotopic Mass":217.84267}
{"CAS":"30496-78-7","Substance Name":"Octahydrodimethyl-4,7-methano-1H-indene","Molecular Formula":"C12H20","SMILES":"C*.C*.C1CC2C3CCC(C3)C2C1 |m:1:10.9.11,3:5.4.13.12.6|","Average Mass":164.292,"Monoisotopic Mass":164.1565}
{"CAS":"172518-52-4","Substance Name":"7-Methoxy-N,alpha-dimethyl-1,3-benzodioxole-5-ethanamine","Molecular Formula":"C12H17NO3","SMILES":"CNC(C)CC1=CC(OC)=C2OCOC2=C1","InChI":"InChI=1/C12H17NO3/c1-8(13-2)4-9-5-10(14-3)12-11(6-9)15-7-16-12/h5-6,8,13H,4,7H2,1-3H3","InChIKey":"XEULPLUJSUSGMX-UHFFFAOYNA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"7439-93-2","Substance Name":"Lithium","IUPAC Name":"Lithium","Molecular Formula":"Li","SMILES":"[Li]","InChI":"InChI=1S/Li.H","InChIKey":"SIAPCJWMELPYOE-UHFFFAOYSA-N","Average Mass":6.94,"Monoisotopic Mass":7.016}
{"CAS":"7646-78-8","Substance Name":"Tetrachlorostannane","IUPAC Name":"Tetrachlorostannane","Molecular Formula":"Cl4Sn","SMILES":"Cl[Sn](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Sn/h4*1H;/q;;;;+4/p-4","InChIKey":"HPGGPRDJHPYFRM-UHFFFAOYSA-J","Average Mass":260.51,"Monoisotopic Mass":259.77761}
{"CAS":"83729-01-5","Substance Name":"Salvinorin A","IUPAC Name":"Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate","Molecular Formula":"C23H28O8","SMILES":"[H][C@@]1(C[C@@]([H])(C(=O)OC)[C@]2(C)CC[C@@]3([H])C(=O)O[C@@]([H])(C[C@]3(C)[C@@]2([H])C1=O)C1=COC=C1)OC(C)=O","InChI":"InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1","InChIKey":"OBSYBRPAKCASQB-AGQYDFLVSA-N","Average Mass":432.469,"Monoisotopic Mass":432.17842}
{"CAS":"842131-33-3","Substance Name":"Ulimorelin","IUPAC Name":"(2R,5S,8R,11R)-5-Cyclopropyl-11-[(4-fluorophenyl)methyl]-2,7,8-trimethyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione","Molecular Formula":"C30H39FN4O4","SMILES":"C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC2=CC=C(F)C=C2)C(=O)NCCCC2=CC=CC=C2O1","InChI":"InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1","InChIKey":"WGYPAJVJMXQXTR-ABNZCKJZSA-N","Average Mass":538.664,"Monoisotopic Mass":538.29553}
{"CAS":"131831-03-3","Substance Name":"Sunepitron","Molecular Formula":"C17H23N5O2","SMILES":"[H][C@@]12CC[C@H](CN3C(=O)CCC3=O)CN1CCN(C2)C1=NC=CC=N1","InChI":"InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2/t13-,14-/m0/s1","InChIKey":"UXWBIYCPUVWKHP-KBPBESRZSA-N","Average Mass":329.404,"Monoisotopic Mass":329.18518}
{"CAS":"64228-81-5","Substance Name":"Atracurium besylate","IUPAC Name":"2,2'-{Pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium} bisbenzenesulfonate","Molecular Formula":"C65H82N2O18S2","SMILES":"[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC=C(OC)C(OC)=C2)C=C1OC","InChI":"InChI=1/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2","InChIKey":"XXZSQOVSEBAPGS-UHFFFAOYSA-L","Average Mass":1243.49,"Monoisotopic Mass":1242.50041}
{"CAS":"51481-10-8","Substance Name":"Vomitoxin","IUPAC Name":"3alpha,7alpha,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one","Molecular Formula":"C15H20O6","SMILES":"[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1","InChI":"InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1","InChIKey":"LINOMUASTDIRTM-QGRHZQQGSA-N","Average Mass":296.319,"Monoisotopic Mass":296.12599}
{"CAS":"578-94-9","Substance Name":"Diphenylaminechloroarsine","IUPAC Name":"10-Chloro-5,10-dihydrophenazarsinine","Molecular Formula":"C12H9AsClN","SMILES":"Cl[As]1C2=C(NC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C12H9AsClN/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,15H","InChIKey":"PBNSPNYJYOYWTA-UHFFFAOYSA-N","Average Mass":277.58,"Monoisotopic Mass":276.96395}
{"CAS":"7440-30-4","Substance Name":"Thulium","IUPAC Name":"Thulium","Molecular Formula":"Tm","SMILES":"[Tm]","InChI":"InChI=1S/Tm","InChIKey":"FRNOGLGSGLTDKL-UHFFFAOYSA-N","Average Mass":168.93422,"Monoisotopic Mass":168.93422}
{"CAS":"13435-20-6","Substance Name":"Tetraethylammonium cyanide","IUPAC Name":"N,N,N-Triethylethanaminium cyanide","Molecular Formula":"C9H20N2","SMILES":"[C-]#N.CC[N+](CC)(CC)CC","InChI":"InChI=1S/C8H20N.CN/c1-5-9(6-2,7-3)8-4;1-2/h5-8H2,1-4H3;/q+1;-1","InChIKey":"PCZOZSATUTWXIC-UHFFFAOYSA-N","Average Mass":156.273,"Monoisotopic Mass":156.16265}
{"CAS":"31793-07-4","Substance Name":"Pirprofen","IUPAC Name":"2-[3-Chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]propanoic acid","Molecular Formula":"C13H14ClNO2","SMILES":"CC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC1","InChI":"InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)","InChIKey":"PIDSZXPFGCURGN-UHFFFAOYSA-N","Average Mass":251.71,"Monoisotopic Mass":251.07131}
{"CAS":"120-97-8","Substance Name":"Dichlorphenamide","IUPAC Name":"4,5-Dichlorobenzene-1,3-disulfonamide","Molecular Formula":"C6H6Cl2N2O4S2","SMILES":"NS(=O)(=O)C1=CC(Cl)=C(Cl)C(=C1)S(N)(=O)=O","InChI":"InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)","InChIKey":"GJQPMPFPNINLKP-UHFFFAOYSA-N","Average Mass":305.14,"Monoisotopic Mass":303.9146}
{"CAS":"299-26-3","Substance Name":"1-(1H-Indol-3-yl)propan-2-amine","IUPAC Name":"1-(1H-Indol-3-yl)propan-2-amine","Molecular Formula":"C11H14N2","SMILES":"CC(N)CC1=CNC2=CC=CC=C12","InChI":"InChI=1/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3","InChIKey":"QSQQQURBVYWZKJ-UHFFFAOYSA-N","Average Mass":174.247,"Monoisotopic Mass":174.1157}
{"CAS":"14929-11-4","Substance Name":"Cholesolvin","IUPAC Name":"Propane-1,3-diyl bis[2-(4-chlorophenoxy)-2-methylpropanoate]","Molecular Formula":"C23H26Cl2O6","SMILES":"CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3","InChIKey":"JLRNKCZRCMIVKA-UHFFFAOYSA-N","Average Mass":469.36,"Monoisotopic Mass":468.11064}
{"CAS":"116-37-0","Substance Name":"Bisphenol A bis(2-hydroxypropyl) ether","IUPAC Name":"1,1'-{Propane-2,2-diylbis[(4,1-phenylene)oxy]}di(propan-2-ol)","Molecular Formula":"C21H28O4","SMILES":"CC(O)COC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC(C)O)C=C1","InChI":"InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3","InChIKey":"MIUUNYUUEFHIHM-UHFFFAOYSA-N","Average Mass":344.451,"Monoisotopic Mass":344.19876}
{"CAS":"19216-56-9","Substance Name":"Prazosin","IUPAC Name":"[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](furan-2-yl)methanone","Molecular Formula":"C19H21N5O4","SMILES":"COC1=CC2=NC(=NC(N)=C2C=C1OC)N1CCN(CC1)C(=O)C1=CC=CO1","InChI":"InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)","InChIKey":"IENZQIKPVFGBNW-UHFFFAOYSA-N","Average Mass":383.408,"Monoisotopic Mass":383.15935}
{"CAS":"63527-52-6","Substance Name":"Cefotaxime","IUPAC Name":"(6R,7R)-3-[(Acetyloxy)methyl]-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H17N5O7S2","SMILES":"[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\C1=CSC(N)=N1)C(O)=O","InChI":"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1","InChIKey":"GPRBEKHLDVQUJE-QSWIMTSFSA-N","Average Mass":455.46,"Monoisotopic Mass":455.05694}
{"CAS":"77-78-1","Substance Name":"Dimethyl sulfate","IUPAC Name":"Dimethyl sulfate","Molecular Formula":"C2H6O4S","SMILES":"COS(=O)(=O)OC","InChI":"InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3","InChIKey":"VAYGXNSJCAHWJZ-UHFFFAOYSA-N","Average Mass":126.13,"Monoisotopic Mass":125.99868}
{"CAS":"1400742-32-6","Substance Name":"CUMYL-PICA","IUPAC Name":"1-Pentyl-N-(2-phenylpropan-2-yl)-1H-indole-3-carboxamide","Molecular Formula":"C23H28N2O","SMILES":"CCCCCN1C=C(C(=O)NC(C)(C)C2=CC=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C23H28N2O/c1-4-5-11-16-25-17-20(19-14-9-10-15-21(19)25)22(26)24-23(2,3)18-12-7-6-8-13-18/h6-10,12-15,17H,4-5,11,16H2,1-3H3,(H,24,26)","InChIKey":"RCXFMWJQOYCIQU-UHFFFAOYSA-N","Average Mass":348.49,"Monoisotopic Mass":348.22016}
{"CAS":"56290-94-9","Substance Name":"Medroxalol","IUPAC Name":"5-(2-{[4-(2H-1,3-Benzodioxol-5-yl)butan-2-yl]amino}-1-hydroxyethyl)-2-hydroxybenzamide","Molecular Formula":"C20H24N2O5","SMILES":"CC(CCC1=CC2=C(OCO2)C=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1","InChI":"InChI=1S/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25)","InChIKey":"MPQWSYJGFLADEW-UHFFFAOYSA-N","Average Mass":372.421,"Monoisotopic Mass":372.16852}
{"CAS":"13967-25-4","Substance Name":"Mercury fluoride (Hg2F2)","IUPAC Name":"Difluoridodimercury(Hg-Hg)","Molecular Formula":"F2Hg2","SMILES":"F[Hg][Hg]F","InChI":"InChI=1S/2FH.2Hg/h2*1H;;/q;;2*+1/p-2","InChIKey":"FQZUXVBMUHSNRN-UHFFFAOYSA-L","Average Mass":439.18,"Monoisotopic Mass":441.93809}
{"CAS":"4697-36-3","Substance Name":"Carbenicillin","IUPAC Name":"(2S,5R,6R)-6-[2-Carboxy(phenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C17H18N2O6S","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1","InChIKey":"FPPNZSSZRUTDAP-UWFZAAFLSA-N","Average Mass":378.4,"Monoisotopic Mass":378.08856}
{"CAS":"122-03-2","Substance Name":"4-Isopropylbenzaldehyde","IUPAC Name":"4-(Propan-2-yl)benzaldehyde","Molecular Formula":"C10H12O","SMILES":"CC(C)C1=CC=C(C=O)C=C1","InChI":"InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3","InChIKey":"WTWBUQJHJGUZCY-UHFFFAOYSA-N","Average Mass":148.205,"Monoisotopic Mass":148.08882}
{"CAS":"78-76-2","Substance Name":"2-Bromobutane","IUPAC Name":"2-Bromobutane","Molecular Formula":"C4H9Br","SMILES":"CCC(C)Br","InChI":"InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3","InChIKey":"UPSXAPQYNGXVBF-UHFFFAOYSA-N","Average Mass":137.02,"Monoisotopic Mass":135.98876}
{"CAS":"NOCAS_1045895","Substance Name":"Calcium 3‐hydroxy‐4‐[(1E)‐2‐(4‐methyl‐2‐ sulfonatophenyl)diazen‐1‐yl]naphthalene‐2‐ carboxylate","Molecular Formula":"C18H12CaN2O6S","SMILES":"[Ca++].CC1=CC(=C(C=C1)\\N=N\\C1=C(O)C(=CC2=C1C=CC=C2)C([O-])=O)S([O-])(=O)=O","InChI":"InChI=1S/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-19+;","InChIKey":"HQAXQLUVPWIKNO-LPBINRMYSA-N","Average Mass":424.44,"Monoisotopic Mass":424.0042}
{"CAS":"101-54-2","Substance Name":"N-Phenyl-1,4-benzenediamine","IUPAC Name":"N~1~-Phenylbenzene-1,4-diamine","Molecular Formula":"C12H12N2","SMILES":"NC1=CC=C(NC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2","InChIKey":"ATGUVEKSASEFFO-UHFFFAOYSA-N","Average Mass":184.242,"Monoisotopic Mass":184.10005}
{"CAS":"93-16-3","Substance Name":"4-Prop-1-enylveratrole","IUPAC Name":"1,2-Dimethoxy-4-(prop-1-en-1-yl)benzene","Molecular Formula":"C11H14O2","SMILES":"COC1=C(OC)C=C(C=CC)C=C1","InChI":"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3","InChIKey":"NNWHUJCUHAELCL-UHFFFAOYSA-N","Average Mass":178.231,"Monoisotopic Mass":178.09938}
{"CAS":"170729-80-3","Substance Name":"Aprepitant","IUPAC Name":"5-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one","Molecular Formula":"C23H21F7N4O3","SMILES":"[H][C@](C)(O[C@@]1([H])OCCN(CC2=NC(=O)NN2)[C@@]1([H])C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1","InChIKey":"ATALOFNDEOCMKK-OITMNORJSA-N","Average Mass":534.435,"Monoisotopic Mass":534.15019}
{"CAS":"928-49-4","Substance Name":"Hex-3-yne","IUPAC Name":"Hex-3-yne","Molecular Formula":"C6H10","SMILES":"CCC#CCC","InChI":"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3","InChIKey":"DQQNMIPXXNPGCV-UHFFFAOYSA-N","Average Mass":82.146,"Monoisotopic Mass":82.07825}
{"CAS":"106-25-2","Substance Name":"(Z)-Nerol","IUPAC Name":"(2Z)-3,7-Dimethylocta-2,6-dien-1-ol","Molecular Formula":"C10H18O","SMILES":"CC(C)=CCC\\C(C)=C/CO","InChI":"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-","InChIKey":"GLZPCOQZEFWAFX-YFHOEESVSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"12008-32-1","Substance Name":"Yttrium hexaboride","Molecular Formula":"B6Y","SMILES":"B#[Y](#B)(#B)(#B)(#B)#B","InChI":"InChI=1S/6B.Y","InChIKey":"LBQSRCUUAYSSDR-UHFFFAOYSA-N","Average Mass":153.77,"Monoisotopic Mass":154.96167}
{"CAS":"12016-86-3","Substance Name":"Cobalt lanthanum oxide (CoLaO3)"}
{"CAS":"29342-05-0","Substance Name":"Ciclopirox","IUPAC Name":"6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one","Molecular Formula":"C12H17NO2","SMILES":"CC1=CC(=O)N(O)C(=C1)C1CCCCC1","InChI":"InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3","InChIKey":"SCKYRAXSEDYPSA-UHFFFAOYSA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"14797-65-0","Substance Name":"Nitrite ion","IUPAC Name":"Nitrite","Molecular Formula":"NO2","SMILES":"[O-]N=O","InChI":"InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1","InChIKey":"IOVCWXUNBOPUCH-UHFFFAOYSA-M","Average Mass":46.006,"Monoisotopic Mass":45.99345}
{"CAS":"377727-87-2","Substance Name":"Preladenant","IUPAC Name":"2-(Furan-2-yl)-7-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine","Molecular Formula":"C25H29N9O3","SMILES":"COCCOC1=CC=C(C=C1)N1CCN(CCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)CC1","InChI":"InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)","InChIKey":"DTYWJKSSUANMHD-UHFFFAOYSA-N","Average Mass":503.567,"Monoisotopic Mass":503.23934}
{"CAS":"138026-71-8","Substance Name":"4,4-Difluoro-4-bora-3a,4a-diaza-s-indacene","Molecular Formula":"C9H7BF2N2","SMILES":"F[B]1(F)N2C=CC=C2C=C2C=CC=[N+]12","InChI":"InChI=1S/C9H7BF2N2/c11-10(12)13-5-1-3-8(13)7-9-4-2-6-14(9)10/h1-7H/q+1","InChIKey":"FZKAVSFAZYDJFV-UHFFFAOYSA-N","Average Mass":191.98,"Monoisotopic Mass":192.06649}
{"CAS":"143343-92-4","Substance Name":"N-[(3R,4S)-1-[(2S)-2-Hydroxy-2-phenylethyl]-3-methyl-4-piperidinyl]-N-phenylpropanamide","IUPAC Name":"N-{(3R,4S)-1-[(2S)-2-Hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl}-N-phenylpropanamide","Molecular Formula":"C23H30N2O2","SMILES":"CCC(=O)N([C@H]1CCN(C[C@@H](O)C2=CC=CC=C2)C[C@H]1C)C1=CC=CC=C1","InChI":"InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22-/m1/s1","InChIKey":"FRPRNNRJTCONEC-BVYCBKJFSA-N","Average Mass":366.505,"Monoisotopic Mass":366.23073}
{"CAS":"148702-58-3","Substance Name":"SB 204070","IUPAC Name":"(1-Butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate","Molecular Formula":"C19H27ClN2O4","SMILES":"CCCCN1CCC(COC(=O)C2=CC(Cl)=C(N)C3=C2OCCO3)CC1","InChI":"InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3","InChIKey":"AOOSJYIINXVNHV-UHFFFAOYSA-N","Average Mass":382.89,"Monoisotopic Mass":382.16593}
{"CAS":"886-38-4","Substance Name":"Diphenylcyclopropenone","IUPAC Name":"2,3-Diphenylcycloprop-2-en-1-one","Molecular Formula":"C15H10O","SMILES":"O=C1C(=C1C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H","InChIKey":"HCIBTBXNLVOFER-UHFFFAOYSA-N","Average Mass":206.244,"Monoisotopic Mass":206.07316}
{"CAS":"80370-57-6","Substance Name":"Ceftiofur","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(furan-2-carbonyl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C19H17N5O7S3","SMILES":"CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC(=O)C3=CC=CO3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1","InChI":"InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1","InChIKey":"ZBHXIWJRIFEVQY-IHMPYVIRSA-N","Average Mass":523.55,"Monoisotopic Mass":523.02901}
{"CAS":"39277-41-3","Substance Name":"Viridicatumtoxin","IUPAC Name":"(1S,7'aS,11'aS,12'S)-5',6',7'a,10',11'a,12'-Hexahydroxy-3'-methoxy-2,6,6-trimethyl-7',8'-dioxo-7',7'a,8',11',11'a,12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-carboxamide","Molecular Formula":"C30H31NO10","SMILES":"COC1=C2C3=C(C(O)=C1)C(O)=C1C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(O)C[C@]4(O)[C@@H](O)C1=C3C[C@]21C(C)=CCCC1(C)C","InChI":"InChI=1/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/s2","InChIKey":"SUWQGLGDFGHZNH-KLSZRRHTNA-N","Average Mass":565.575,"Monoisotopic Mass":565.1948}
{"CAS":"109430-50-4","Substance Name":"1,2-Dipalmitoyl-3-O-alpha-6′′′-sulfoquinovosylglycerol","IUPAC Name":"2,3-Bis(hexadecanoyloxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside","Molecular Formula":"C41H78O12S","SMILES":"CCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC","InChI":"InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34?,35-,38-,39+,40-,41+/m1/s1","InChIKey":"RVUUQPKXGDTQPG-PINKXYAGSA-N","Average Mass":795.12,"Monoisotopic Mass":794.5214}
{"CAS":"94-36-0","Substance Name":"Benzoyl peroxide","Molecular Formula":"C14H10O4","SMILES":"O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H","InChIKey":"OMPJBNCRMGITSC-UHFFFAOYSA-N","Average Mass":242.23,"Monoisotopic Mass":242.05791}
{"CAS":"314245-65-3","Substance Name":"Migrastatin","IUPAC Name":"4-{(5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-Hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl}piperidine-2,6-dione","Molecular Formula":"C27H39NO7","SMILES":"[H][C@@]1(OC(=O)\\C=C\\CC\\C=C\\[C@H](OC)[C@@H](O)[C@H](C)\\C=C1\\C)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1","InChI":"InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14-/t17-,19-,22+,26+,27+/m1/s1","InChIKey":"OGYMUMAKGYYNHV-IJMHZYIBSA-N","Average Mass":489.609,"Monoisotopic Mass":489.27265}
{"CAS":"86-21-5","Substance Name":"Pheniramine","IUPAC Name":"N,N-Dimethyl-3-phenyl-3-(pyridin-2-yl)propan-1-amine","Molecular Formula":"C16H20N2","SMILES":"CN(C)CCC(C1=CC=CC=C1)C1=NC=CC=C1","InChI":"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3","InChIKey":"IJHNSHDBIRRJRN-UHFFFAOYSA-N","Average Mass":240.35,"Monoisotopic Mass":240.16265}
{"CAS":"352557-10-9","Substance Name":"27-Norcholestane","Molecular Formula":"C26H46","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)CCCCC","InChI":"InChI=1S/C26H46/c1-5-6-7-10-19(2)22-14-15-23-21-13-12-20-11-8-9-17-25(20,3)24(21)16-18-26(22,23)4/h19-24H,5-18H2,1-4H3/t19-,20?,21-,22+,23-,24-,25-,26+/m0/s1","InChIKey":"JGTJUUFDASCIKN-MQOZEFTRSA-N","Average Mass":358.654,"Monoisotopic Mass":358.35995}
{"CAS":"13775-53-6","Substance Name":"Aluminum trisodium hexafluoride","Molecular Formula":"AlF6Na3","SMILES":"[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F","InChI":"InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6","InChIKey":"REHXRBDMVPYGJX-UHFFFAOYSA-H","Average Mass":209.94127,"Monoisotopic Mass":209.94126}
{"CAS":"79-22-1","Substance Name":"Methyl chlorocarbonate","IUPAC Name":"Methyl carbonochloridate","Molecular Formula":"C2H3ClO2","SMILES":"COC(Cl)=O","InChI":"InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3","InChIKey":"XMJHPCRAQCTCFT-UHFFFAOYSA-N","Average Mass":94.49,"Monoisotopic Mass":93.98216}
{"CAS":"104-61-0","Substance Name":"gamma-Nonanolactone","IUPAC Name":"5-Pentyloxolan-2-one","Molecular Formula":"C9H16O2","SMILES":"CCCCCC1CCC(=O)O1","InChI":"InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3","InChIKey":"OALYTRUKMRCXNH-UHFFFAOYSA-N","Average Mass":156.225,"Monoisotopic Mass":156.11503}
{"CAS":"78466-98-5","Substance Name":"4,8-Dihydro-3,8-dimethyl-4-phenylpyrazolo(3,4-b)(1,4)diazepine-5,7(1H,6H)-dione","IUPAC Name":"3,8-Dimethyl-4-phenyl-4,8-dihydropyrazolo[3,4-b][1,4]diazepine-5,7(1H,6H)-dione","Molecular Formula":"C14H14N4O2","SMILES":"CN1C2=C(N(C3=CC=CC=C3)C(=O)CC1=O)C(C)=NN2","InChI":"InChI=1S/C14H14N4O2/c1-9-13-14(16-15-9)17(2)11(19)8-12(20)18(13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,16)","InChIKey":"RHZDHINXKVZTEF-UHFFFAOYSA-N","Average Mass":270.292,"Monoisotopic Mass":270.11168}
{"CAS":"79-05-0","Substance Name":"Propanamide","IUPAC Name":"Propanamide","Molecular Formula":"C3H7NO","SMILES":"CCC(N)=O","InChI":"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","InChIKey":"QLNJFJADRCOGBJ-UHFFFAOYSA-N","Average Mass":73.095,"Monoisotopic Mass":73.05276}
{"CAS":"1226056-71-8","Substance Name":"Thiazovivin","IUPAC Name":"N-Benzyl-2-[(pyrimidin-4-yl)amino]-1,3-thiazole-4-carboxamide","Molecular Formula":"C15H13N5OS","SMILES":"O=C(NCC1=CC=CC=C1)C1=CSC(NC2=NC=NC=C2)=N1","InChI":"InChI=1S/C15H13N5OS/c21-14(17-8-11-4-2-1-3-5-11)12-9-22-15(19-12)20-13-6-7-16-10-18-13/h1-7,9-10H,8H2,(H,17,21)(H,16,18,19,20)","InChIKey":"DOBKQCZBPPCLEG-UHFFFAOYSA-N","Average Mass":311.36,"Monoisotopic Mass":311.08408}
{"CAS":"314046-50-9","Substance Name":"alpha-Hydroxy-gamma-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)-alpha-(trifluoromethyl)benzenebutanamide","Molecular Formula":"C19H16F6N2O4","SMILES":"CC(CC(O)(C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1","InChI":"InChI=1/C19H16F6N2O4/c1-11(12-5-3-2-4-6-12)10-17(29,19(23,24)25)16(28)26-13-7-8-15(27(30)31)14(9-13)18(20,21)22/h2-9,11,29H,10H2,1H3,(H,26,28)","InChIKey":"RETGATTXHQWSOT-UHFFFAOYNA-N","Average Mass":450.337,"Monoisotopic Mass":450.10143}
{"CAS":"114753-51-4","Substance Name":"(-)CP-47,497","IUPAC Name":"2-[(1S,3R)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol","Molecular Formula":"C21H34O2","SMILES":"[H][C@@]1(CCC[C@@H](O)C1)C1=C(O)C=C(C=C1)C(C)(C)CCCCCC","InChI":"InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m0/s1","InChIKey":"ZWWRREXSUJTKNN-FUHWJXTLSA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"NOCAS_1045536","Substance Name":"Mayamycin","Molecular Formula":"C26H25NO7","SMILES":"[H][C@@]1(C[C@@H](NC)[C@H](O)[C@@H](C)O1)C1=C(O)C2=C(C(=O)C3=CC=CC(O)=C3C2=O)C2=C1C=C(C)C=C2O","InChI":"InChI=1S/C26H25NO7/c1-10-7-13-18(16(29)8-10)21-22(25(32)19-12(24(21)31)5-4-6-15(19)28)26(33)20(13)17-9-14(27-3)23(30)11(2)34-17/h4-8,11,14,17,23,27-30,33H,9H2,1-3H3/t11-,14-,17-,23-/m1/s1","InChIKey":"ZVIQDPQQFMVLGU-XTCBYOQUSA-N","Average Mass":463.486,"Monoisotopic Mass":463.1631}
{"CAS":"301692-76-2","Substance Name":"Polmacoxib","Molecular Formula":"C18H16FNO4S","SMILES":"CC1(C)OC(=C(C1=O)C1=CC=CC(F)=C1)C1=CC=C(C=C1)S(N)(=O)=O","InChI":"InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)","InChIKey":"IJWPAFMIFNSIGD-UHFFFAOYSA-N","Average Mass":361.39,"Monoisotopic Mass":361.07841}
{"CAS":"1185136-22-4","Substance Name":"LP 12 hydrochloride","IUPAC Name":"6-[4-([1,1'-Biphenyl]-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide--hydrogen chloride (1/1)","Molecular Formula":"C32H40ClN3O","SMILES":"Cl.O=C(CCCCCN1CCN(CC1)C1=C(C=CC=C1)C1=CC=CC=C1)NC1CCCC2=CC=CC=C12","InChI":"InChI=1S/C32H39N3O.ClH/c36-32(33-30-18-11-15-26-14-6-7-16-28(26)30)20-5-2-10-21-34-22-24-35(25-23-34)31-19-9-8-17-29(31)27-12-3-1-4-13-27;/h1,3-4,6-9,12-14,16-17,19,30H,2,5,10-11,15,18,20-25H2,(H,33,36);1H","InChIKey":"XNDUOTNYUWDFKR-UHFFFAOYSA-N","Average Mass":518.14,"Monoisotopic Mass":517.28599}
{"CAS":"115-39-9","Substance Name":"Bromophenol blue","IUPAC Name":"3,3-Bis(3,5-dibromo-4-hydroxyphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione","Molecular Formula":"C19H10Br4O5S","SMILES":"OC1=C(Br)C=C(C=C1Br)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC(Br)=C(O)C(Br)=C1","InChI":"InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H","InChIKey":"UDSAIICHUKSCKT-UHFFFAOYSA-N","Average Mass":669.96,"Monoisotopic Mass":665.69825}
{"CAS":"3615-21-2","Substance Name":"Chlorflurazole","IUPAC Name":"4,5-Dichloro-2-(trifluoromethyl)-1H-benzimidazole","Molecular Formula":"C8H3Cl2F3N2","SMILES":"FC(F)(F)C1=NC2=C(N1)C=CC(Cl)=C2Cl","InChI":"InChI=1S/C8H3Cl2F3N2/c9-3-1-2-4-6(5(3)10)15-7(14-4)8(11,12)13/h1-2H,(H,14,15)","InChIKey":"KSROTSBULDYPKA-UHFFFAOYSA-N","Average Mass":255.02,"Monoisotopic Mass":253.96254}
{"CAS":"1066-30-4","Substance Name":"Chromium triacetate","IUPAC Name":"Chromium(3+) triacetate","Molecular Formula":"C6H9CrO6","SMILES":"[Cr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/3C2H4O2.Cr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3","InChIKey":"WYYQVWLEPYFFLP-UHFFFAOYSA-K","Average Mass":229.128,"Monoisotopic Mass":228.98042}
{"CAS":"NOCAS_1029690","Substance Name":"Raspberry ellagitannin"}
{"CAS":"12034-59-2","Substance Name":"Niobium oxide (NbO2)","IUPAC Name":"Bis(oxido)niobium","Molecular Formula":"NbO2","SMILES":"O=[Nb]=O","InChI":"InChI=1S/Nb.2O","InChIKey":"HFLAMWCKUFHSAZ-UHFFFAOYSA-N","Average Mass":124.904,"Monoisotopic Mass":124.8962}
{"CAS":"40507-23-1","Substance Name":"Fluproquazone","IUPAC Name":"4-(4-Fluorophenyl)-7-methyl-1-(propan-2-yl)quinazolin-2(1H)-one","Molecular Formula":"C18H17FN2O","SMILES":"CC(C)N1C(=O)N=C(C2=CC=C(F)C=C2)C2=C1C=C(C)C=C2","InChI":"InChI=1S/C18H17FN2O/c1-11(2)21-16-10-12(3)4-9-15(16)17(20-18(21)22)13-5-7-14(19)8-6-13/h4-11H,1-3H3","InChIKey":"ZWOUXWWGKJBAHQ-UHFFFAOYSA-N","Average Mass":296.345,"Monoisotopic Mass":296.13249}
{"CAS":"605664-52-6","Substance Name":"Lepidolide","IUPAC Name":"(2E,4E,6R)-6-[(3aR,5aS,6S,10aR,10bS)-6-(2-Carboxyethyl)-3a,5a,7,10b-tetramethyl-8-oxo-2,3,3a,4,5,5a,6,8,10a,10b-decahydro-1H-cyclopenta[7,8]naphtho[2,3-b]furan-3-yl]-2-methylhepta-2,4-dienoic acid","Molecular Formula":"C30H40O6","SMILES":"[H][C@@]12C=C3OC(=O)C(C)=C3[C@@H](CCC(O)=O)[C@]1(C)CC[C@]1(C)C(CC[C@@]21C)[C@H](C)\\C=C\\C=C(/C)C(O)=O","InChI":"InChI=1S/C30H40O6/c1-17(8-7-9-18(2)26(33)34)20-12-13-30(6)23-16-22-25(19(3)27(35)36-22)21(10-11-24(31)32)28(23,4)14-15-29(20,30)5/h7-9,16-17,20-21,23H,10-15H2,1-6H3,(H,31,32)(H,33,34)/b8-7+,18-9+/t17-,20?,21-,23-,28+,29-,30+/m1/s1","InChIKey":"XQPMQYSWONIJSL-LTHGAELWSA-N","Average Mass":496.644,"Monoisotopic Mass":496.28249}
{"CAS":"67460-68-8","Substance Name":"2,5-DIMEO-4-NO2-AMPHETAMINE","IUPAC Name":"1-(2,5-Dimethoxy-4-nitrophenyl)propan-2-amine","Molecular Formula":"C11H16N2O4","SMILES":"COC1=CC(=C(OC)C=C1CC(C)N)N(=O)=O","InChI":"InChI=1S/C11H16N2O4/c1-7(12)4-8-5-11(17-3)9(13(14)15)6-10(8)16-2/h5-7H,4,12H2,1-3H3","InChIKey":"JQJRESSXOVAECC-UHFFFAOYSA-N","Average Mass":240.259,"Monoisotopic Mass":240.11101}
{"CAS":"NOCAS_1028151","Substance Name":"Copper usnate","Molecular Formula":"C18H14CuO7","SMILES":"[Cu++].CC(=O)C1C(=O)C=C2OC3=C(C(C)=O)C([O-])=C(C)C([O-])=C3C2(C)C1=O","InChI":"InChI=1/C18H16O7.Cu/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;/h5,11,22-23H,1-4H3;/q;+2/p-2","InChIKey":"BJKWDVRCNOATJS-UHFFFAOYNA-L","Average Mass":405.849,"Monoisotopic Mass":405.00355}
{"CAS":"6872-57-7","Substance Name":"Nitidine","IUPAC Name":"2,3-Dimethoxy-12-methyl-9H-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium","Molecular Formula":"C21H18NO4","SMILES":"COC1=C(OC)C=C2C(=C1)C=[N+](C)C1=C2C=CC2=CC3=C(OCO3)C=C12","InChI":"InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1","InChIKey":"KKMPSGJPCCJYRV-UHFFFAOYSA-N","Average Mass":348.377,"Monoisotopic Mass":348.12303}
{"CAS":"183506-66-3","Substance Name":"Apicidin","IUPAC Name":"(3S,6S,9S,15aR)-9-[(2S)-Butan-2-yl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone","Molecular Formula":"C34H49N5O6","SMILES":"[H]N1[C@@H](CCCCCC(=O)CC)C(=O)N[C@@H](CC2=CN(OC)C3=CC=CC=C23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCCC[C@]2([H])C1=O","InChI":"InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1","InChIKey":"JWOGUUIOCYMBPV-GMFLJSBRSA-N","Average Mass":623.795,"Monoisotopic Mass":623.36828}
{"CAS":"35042-98-9","Substance Name":"1-(Difluoromethoxy)-1,2,2,3,3-pentafluoropropane","IUPAC Name":"1-(Difluoromethoxy)-1,2,2,3,3-pentafluoropropane","Molecular Formula":"C4H3F7O","SMILES":"FC(F)OC(F)C(F)(F)C(F)F","InChI":"InChI=1S/C4H3F7O/c5-1(6)4(10,11)2(7)12-3(8)9/h1-3H","InChIKey":"VGZTVHRJEVWFIA-UHFFFAOYSA-N","Average Mass":200.056,"Monoisotopic Mass":200.00721}
{"CAS":"15421-15-5","Substance Name":"Potassium ascorbate","IUPAC Name":"Potassium (2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate (incorrect configuration definition!, non-preferred name)","Molecular Formula":"C6H7KO6","SMILES":"[K+].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-]","InChI":"InChI=1S/C6H8O6.K/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1","InChIKey":"CONVKSGEGAVTMB-RXSVEWSESA-M","Average Mass":214.214,"Monoisotopic Mass":213.98797}
{"CAS":"79279-02-0","Substance Name":"3-Phenylpropanoylfentanyl","IUPAC Name":"N,3-Diphenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide","Molecular Formula":"C28H32N2O","SMILES":"O=C(CCC1=CC=CC=C1)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C28H32N2O/c31-28(17-16-24-10-4-1-5-11-24)30(26-14-8-3-9-15-26)27-19-22-29(23-20-27)21-18-25-12-6-2-7-13-25/h1-15,27H,16-23H2","InChIKey":"DIRAGWDYMRIDIO-UHFFFAOYSA-N","Average Mass":412.577,"Monoisotopic Mass":412.25146}
{"CAS":"NOCAS_1045514","Substance Name":"1-{[2-(Diethylamino)ethyl]amino}-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile","Molecular Formula":"C21H27N5","SMILES":"[H]N(CCN(CC)CC)C1=C(CC)C(C)=C(C#N)C2=NC3=CC=CC=C3N12","InChI":"InChI=1S/C21H27N5/c1-5-16-15(4)17(14-22)21-24-18-10-8-9-11-19(18)26(21)20(16)23-12-13-25(6-2)7-3/h8-11,23H,5-7,12-13H2,1-4H3","InChIKey":"DMKNXKIUSPUYQP-UHFFFAOYSA-N","Average Mass":349.482,"Monoisotopic Mass":349.22665}
{"CAS":"98205-89-1","Substance Name":"Flesinoxan hydrochloride","IUPAC Name":"4-Fluoro-N-(2-{4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl}ethyl)benzamide--hydrogen chloride (1/1)","Molecular Formula":"C22H27ClFN3O4","SMILES":"Cl.OC[C@H]1COC2=C(C=CC=C2O1)N1CCN(CCNC(=O)C2=CC=C(F)C=C2)CC1","InChI":"InChI=1S/C22H26FN3O4.ClH/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20;/h1-7,18,27H,8-15H2,(H,24,28);1H/t18-;/m0./s1","InChIKey":"LZBWQEXVQZCBDJ-FERBBOLQSA-N","Average Mass":451.92,"Monoisotopic Mass":451.16741}
{"CAS":"86487-64-1","Substance Name":"Setoperone","IUPAC Name":"6-{2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl}-7-methyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one","Molecular Formula":"C21H24FN3O2S","SMILES":"CC1=C(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C(=O)N2CCSC2=N1","InChI":"InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3","InChIKey":"RBGAHDDQSRBDOG-UHFFFAOYSA-N","Average Mass":401.5,"Monoisotopic Mass":401.15733}
{"CAS":"34946-82-2","Substance Name":"Copper(II) trifluoromethanesulphonate","Molecular Formula":"C2CuF6O4S2","SMILES":"FC(F)(F)S(=O)(=O)[Cu]S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/2CF3O2S.Cu/c2*2-1(3,4)7(5)6;","InChIKey":"HRQFBGFAQQDQJD-UHFFFAOYSA-N","Average Mass":329.67,"Monoisotopic Mass":328.84382}
{"CAS":"868359-05-1","Substance Name":"N-[4-(2-Bromo-4,5-difluorophenoxy)phenyl]-L-asparagine","IUPAC Name":"N-[4-(2-Bromo-4,5-difluorophenoxy)phenyl]-L-asparagine","Molecular Formula":"C16H13BrF2N2O4","SMILES":"N[C@@H](CC(=O)NC1=CC=C(OC2=CC(F)=C(F)C=C2Br)C=C1)C(O)=O","InChI":"InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1","InChIKey":"BNYDDAAZMBUFRG-ZDUSSCGKSA-N","Average Mass":415.191,"Monoisotopic Mass":414.00268}
{"CAS":"108418-13-9","Substance Name":"3-Methyl-5-sulfanylhistidine","IUPAC Name":"3-Methyl-5-sulfanyl-L-histidine","Molecular Formula":"C7H11N3O2S","SMILES":"[H][C@](N)(CC1=C(S)N=CN1C)C(O)=O","InChI":"InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1","InChIKey":"XWKKYVJREGXHFO-BYPYZUCNSA-N","Average Mass":201.24,"Monoisotopic Mass":201.0572}
{"CAS":"5817-08-3","Substance Name":"N-Acetylglutamic acid","IUPAC Name":"N-Acetylglutamic acid","Molecular Formula":"C7H11NO5","SMILES":"CC(=O)NC(CCC(O)=O)C(O)=O","InChI":"InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)","InChIKey":"RFMMMVDNIPUKGG-UHFFFAOYSA-N","Average Mass":189.167,"Monoisotopic Mass":189.06372}
{"CAS":"76448-31-2","Substance Name":"Propenidazole","IUPAC Name":"Ethyl (2E)-2-[(1-methyl-5-nitro-1H-imidazol-2-yl)methylidene]-3-oxobutanoate","Molecular Formula":"C11H13N3O5","SMILES":"CCOC(=O)C(=C\\C1=NC=C(N1C)[N+]([O-])=O)\\C(C)=O","InChI":"InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+","InChIKey":"GCHKUUOPYMFGEY-VMPITWQZSA-N","Average Mass":267.241,"Monoisotopic Mass":267.08552}
{"CAS":"17097-73-3","Substance Name":"1-(3,4,5-Trimethoxyphenyl)butan-2-amine","IUPAC Name":"1-(3,4,5-Trimethoxyphenyl)butan-2-amine","Molecular Formula":"C13H21NO3","SMILES":"CCC(N)CC1=CC(OC)=C(OC)C(OC)=C1","InChI":"InChI=1/C13H21NO3/c1-5-10(14)6-9-7-11(15-2)13(17-4)12(8-9)16-3/h7-8,10H,5-6,14H2,1-4H3","InChIKey":"DCYONQVUAUEKAJ-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"18962-61-3","Substance Name":"Magnesate(2-), bis[L-aspartato(2-)-κappaN,κappaO1]-, dihydrogen (T-4)-","IUPAC Name":"Dihydrogen bis[L-aspartato(2-)-kappa~2~N,O~1~]magnesate(2-)","Molecular Formula":"C8H12MgN2O8","SMILES":"[H+].[H+].[O-]C(=O)C[C@@H]1[NH2+][Mg--]2([NH2+][C@@H](CC([O-])=O)C(=O)O2)OC1=O","InChI":"InChI=1/2C4H7NO4.Mg/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/s2","InChIKey":"RXMQCXCANMAVIO-CEOVSRFSSA-L","Average Mass":288.495,"Monoisotopic Mass":288.04441}
{"CAS":"6027-43-6","Substance Name":"(1S)-1,5-Anhydro-1-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-D-glucitol","IUPAC Name":"(1S)-1,5-Anhydro-1-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-D-glucitol","Molecular Formula":"C21H24O11","SMILES":"[H][C@]1(CO)O[C@]([H])([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC(O)=C(O)C=C2)=C(O)C=C1O","InChI":"InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1","InChIKey":"VCPUQYKWJRESOC-VJXVFPJBSA-N","Average Mass":452.412,"Monoisotopic Mass":452.13186}
{"CAS":"1246911-86-3","Substance Name":"3-Methylmethcathinone","Molecular Formula":"C11H15NO","SMILES":"CNC(C)C(=O)C1=CC(C)=CC=C1","InChI":"InChI=1/C11H15NO/c1-8-5-4-6-10(7-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3","InChIKey":"QDNXSIYWHYGMCD-UHFFFAOYSA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"1420-55-9","Substance Name":"Thiethylperazine","IUPAC Name":"2-(Ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine","Molecular Formula":"C22H29N3S2","SMILES":"CCSC1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(C)CC2)C=C1","InChI":"InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3","InChIKey":"XCTYLCDETUVOIP-UHFFFAOYSA-N","Average Mass":399.62,"Monoisotopic Mass":399.18029}
{"CAS":"91-57-6","Substance Name":"2-Methylnaphthalene","IUPAC Name":"2-Methylnaphthalene","Molecular Formula":"C11H10","SMILES":"CC1=CC2=CC=CC=C2C=C1","InChI":"InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3","InChIKey":"QIMMUPPBPVKWKM-UHFFFAOYSA-N","Average Mass":142.201,"Monoisotopic Mass":142.07825}
{"CAS":"498-23-7","Substance Name":"Citraconic acid","IUPAC Name":"(2Z)-2-Methylbut-2-enedioic acid","Molecular Formula":"C5H6O4","SMILES":"C\\C(=C\\C(O)=O)C(O)=O","InChI":"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-","InChIKey":"HNEGQIOMVPPMNR-IHWYPQMZSA-N","Average Mass":130.099,"Monoisotopic Mass":130.02661}
{"CAS":"460738-38-9","Substance Name":"Ecallantide"}
{"CAS":"NOCAS_1027550","Substance Name":"(5R)-5-{(1R)-2-[(4-Methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}dihydro-2(3H)-furanone","Molecular Formula":"C20H21NO4S","SMILES":"[H][C@@]1(CCC(=O)O1)[C@]1([H])N(CCC2=CC=CC=C12)S(=O)(=O)C1=CC=C(C)C=C1","InChI":"InChI=1S/C20H21NO4S/c1-14-6-8-16(9-7-14)26(23,24)21-13-12-15-4-2-3-5-17(15)20(21)18-10-11-19(22)25-18/h2-9,18,20H,10-13H2,1H3/t18-,20-/m1/s1","InChIKey":"GUIJLPKNGJMXKV-UYAOXDASSA-N","Average Mass":371.45,"Monoisotopic Mass":371.11913}
{"CAS":"69408-81-7","Substance Name":"Amonafide","IUPAC Name":"5-Amino-2-[2-(dimethylamino)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione","Molecular Formula":"C16H17N3O2","SMILES":"CN(C)CCN1C(=O)C2=CC=CC3=CC(N)=CC(C1=O)=C23","InChI":"InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3","InChIKey":"UPALIKSFLSVKIS-UHFFFAOYSA-N","Average Mass":283.331,"Monoisotopic Mass":283.13208}
{"CAS":"69718-72-5","Substance Name":"(1R,8S)-10-Azoniatricyclo[6.3.1.0~2,7~]dodeca-2,4,6-triene 4-methylbenzenesulfonate","IUPAC Name":"(1S)-2,3,4,5-Tetrahydro-1H-1,5-methano-3-benzazepin-3-ium 4-methylbenzene-1-sulfonate","Molecular Formula":"C18H21NO3S","SMILES":"CC1=CC=C(C=C1)S([O-])(=O)=O.[H][C@]12C[C@]([H])(C[NH2+]C1)C1=C2C=CC=C1","InChI":"InChI=1S/C11H13N.C7H8O3S/c1-2-4-11-9-5-8(6-12-7-9)10(11)3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,8-9,12H,5-7H2;2-5H,1H3,(H,8,9,10)/t8-,9-;/m1./s1","InChIKey":"UJODSSUMBIFQRE-VTLYIQCISA-N","Average Mass":331.43,"Monoisotopic Mass":331.12421}
{"CAS":"27593-23-3","Substance Name":"6-Amyl-alpha-pyrone","IUPAC Name":"6-Pentyl-2H-pyran-2-one","Molecular Formula":"C10H14O2","SMILES":"CCCCCC1=CC=CC(=O)O1","InChI":"InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3","InChIKey":"MAUFTTLGOUBZNA-UHFFFAOYSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"NOCAS_1030331","Substance Name":"LASSBio-881","Molecular Formula":"C23H27N3O6","SMILES":"CC(C)(C)C1=CC(\\C=N\\NC(=O)C2=CC3=C(OCO3)C=C2[N+]([O-])=O)=CC(=C1O)C(C)(C)C","InChI":"InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)/b24-11+","InChIKey":"XEYZVZBNMMRXSN-BHGWPJFGSA-N","Average Mass":441.484,"Monoisotopic Mass":441.18999}
{"CAS":"7789-25-5","Substance Name":"Nitrosyl fluoride","IUPAC Name":"N-Oxohypofluorous amide","Molecular Formula":"FNO","SMILES":"FN=O","InChI":"InChI=1S/FNO/c1-2-3","InChIKey":"ZEIYBPGWHWECHV-UHFFFAOYSA-N","Average Mass":49.004,"Monoisotopic Mass":48.99639}
{"CAS":"74-84-0","Substance Name":"Ethane","IUPAC Name":"Ethane","Molecular Formula":"C2H6","SMILES":"CC","InChI":"InChI=1S/C2H6/c1-2/h1-2H3","InChIKey":"OTMSDBZUPAUEDD-UHFFFAOYSA-N","Average Mass":30.07,"Monoisotopic Mass":30.04695}
{"CAS":"109946-35-2","Substance Name":"Tautomycin","IUPAC Name":"(3R,4S,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl\n-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate","Molecular Formula":"C41H66O13","SMILES":"[H][C@]1(O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](OC)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C","InChI":"InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38-,41+/m0/s1","InChIKey":"RFCWHQNNCOJYTR-QKIDKDKQSA-N","Average Mass":766.966,"Monoisotopic Mass":766.45034}
{"CAS":"7568-93-6","Substance Name":"Benzenemethanol, .alpha.-(aminomethyl)-","IUPAC Name":"2-Amino-1-phenylethan-1-ol","Molecular Formula":"C8H11NO","SMILES":"NCC(O)C1=CC=CC=C1","InChI":"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","InChIKey":"ULSIYEODSMZIPX-UHFFFAOYSA-N","Average Mass":137.182,"Monoisotopic Mass":137.08406}
{"CAS":"242138-07-4","Substance Name":"Omalizumab"}
{"CAS":"116539-59-4","Substance Name":"Duloxetine","IUPAC Name":"(3S)-N-Methyl-3-[(naphthalen-1-yl)oxy]-3-(thiophen-2-yl)propan-1-amine","Molecular Formula":"C18H19NOS","SMILES":"CNCC[C@H](OC1=C2C=CC=CC2=CC=C1)C1=CC=CS1","InChI":"InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1","InChIKey":"ZEUITGRIYCTCEM-KRWDZBQOSA-N","Average Mass":297.42,"Monoisotopic Mass":297.11874}
{"CAS":"13466-20-1","Substance Name":"Barium bis(dihydrogenorthophosphate)","IUPAC Name":"Barium bis(dihydrogen phosphate)","Molecular Formula":"BaH4O8P2","SMILES":"[Ba++].OP(O)([O-])=O.OP(O)([O-])=O","InChI":"InChI=1S/Ba.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2","InChIKey":"IOPOLWHQYJSKCT-UHFFFAOYSA-L","Average Mass":331.299,"Monoisotopic Mass":331.84339}
{"CAS":"17199-58-5","Substance Name":"Alphacetylmethadol","IUPAC Name":"(3R,6R)-6-(Dimethylamino)-4,4-diphenylheptan-3-yl acetate","Molecular Formula":"C23H31NO2","SMILES":"CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1","InChIKey":"XBMIVRRWGCYBTQ-XMSQKQJNSA-N","Average Mass":353.506,"Monoisotopic Mass":353.23548}
{"CAS":"519-62-0","Substance Name":"Chlorophyll b","IUPAC Name":"[Methyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylatato(2-)-kappa~2~N,N']magnesium","Molecular Formula":"C55H70MgN4O6","SMILES":"CCC1=C(C=O)C2=N\\C\\1=C/C1=C(C)C3=C4N1[Mg]N1\\C(=C/C5=N/C(/[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)=C4/[C@@H](C(=O)OC)C3=O)C(C)=C(C=C)\\C\\1=C\\2","InChI":"InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1","InChIKey":"NSMUHPMZFPKNMZ-VBYMZDBQSA-M","Average Mass":907.492,"Monoisotopic Mass":906.51458}
{"CAS":"NOCAS_863327","Substance Name":"3-(Propanoyloxy)estra-1,3,5(10)-trien-17-yl pyridine-3-carboxylate","IUPAC Name":"3-(Propanoyloxy)estra-1,3,5(10)-trien-17-yl pyridine-3-carboxylate","Molecular Formula":"C27H31NO4","SMILES":"CCC(=O)OC1=CC2=C(C=C1)C1CCC3(C)C(CCC3C1CC2)OC(=O)C1=CN=CC=C1","InChI":"InChI=1/C27H31NO4/c1-3-25(29)31-19-7-9-20-17(15-19)6-8-22-21(20)12-13-27(2)23(22)10-11-24(27)32-26(30)18-5-4-14-28-16-18/h4-5,7,9,14-16,21-24H,3,6,8,10-13H2,1-2H3","InChIKey":"FXMSQUVSUXBBAB-UHFFFAOYSA-N","Average Mass":433.548,"Monoisotopic Mass":433.22531}
{"CAS":"51753-57-2","Substance Name":"Phenazepam","IUPAC Name":"7-Bromo-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H10BrClN2O","SMILES":"ClC1=CC=CC=C1C1=NCC(=O)NC2=C1C=C(Br)C=C2","InChI":"InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)","InChIKey":"CGMJQQJSWIRRRL-UHFFFAOYSA-N","Average Mass":349.61,"Monoisotopic Mass":347.9665}
{"CAS":"107-30-2","Substance Name":"Chloromethyl methyl ether","IUPAC Name":"Chloro(methoxy)methane","Molecular Formula":"C2H5ClO","SMILES":"COCCl","InChI":"InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3","InChIKey":"XJUZRXYOEPSWMB-UHFFFAOYSA-N","Average Mass":80.51,"Monoisotopic Mass":80.00289}
{"CAS":"11070-19-2","Substance Name":"Dichlorotetrakis(dimethyl sulfoxide)ruthenium II","IUPAC Name":"Dichloridoruthenium--(methanesulfinyl)methane (1/4)","Molecular Formula":"C8H24Cl2O4RuS4","SMILES":"Cl[Ru]Cl.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O","InChI":"InChI=1S/4C2H6OS.2ClH.Ru/c4*1-4(2)3;;;/h4*1-2H3;2*1H;/q;;;;;;+2/p-2","InChIKey":"UMJDEUKQHKMAOI-UHFFFAOYSA-L","Average Mass":484.49,"Monoisotopic Mass":483.89779}
{"CAS":"14875-96-8","Substance Name":"Iron protoporphyrin IX","IUPAC Name":"Iron(2+) 2,18-bis(2-carboxyethyl)-8,13-diethenyl-3,7,12,17-tetramethylporphine-21,23-diide","Molecular Formula":"C34H32FeN4O4","SMILES":"[Fe++].CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\\C4=C(C=C)C(C)=C([N-]4)/C=C4\\N=C(\\C=C\\1/[N-]\\2)C(C)=C4C=C)/C(C)=C3CCC(O)=O","InChI":"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;","InChIKey":"KABFMIBPWCXCRK-RGGAHWMASA-L","Average Mass":616.499,"Monoisotopic Mass":616.17729}
{"CAS":"86401-95-8","Substance Name":"Methylprednisolone aceponate","IUPAC Name":"21-(Acetyloxy)-11-hydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate","Molecular Formula":"C27H36O7","SMILES":"CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(C)=O","InChI":"InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1","InChIKey":"DALKLAYLIPSCQL-YPYQNWSCSA-N","Average Mass":472.578,"Monoisotopic Mass":472.2461}
{"CAS":"495-70-5","Substance Name":"Meprylcaine","IUPAC Name":"2-Methyl-2-(propylamino)propyl benzoate","Molecular Formula":"C14H21NO2","SMILES":"CCCNC(C)(C)COC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C14H21NO2/c1-4-10-15-14(2,3)11-17-13(16)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3","InChIKey":"VXJABHHJLXLNMP-UHFFFAOYSA-N","Average Mass":235.327,"Monoisotopic Mass":235.15723}
{"CAS":"791828-58-5","Substance Name":"Aderbasib","IUPAC Name":"Methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate","Molecular Formula":"C21H28N4O5","SMILES":"[H][C@@]1(CC2(CC2)CN(C(=O)OC)[C@]1([H])C(=O)N1CCN(CC1)C1=CC=CC=C1)C(=O)NO","InChI":"InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)/t16-,17-/m0/s1","InChIKey":"DJXMSZSZEIKLQZ-IRXDYDNUSA-N","Average Mass":416.478,"Monoisotopic Mass":416.20597}
{"CAS":"205-82-3","Substance Name":"Benzo(j)fluoranthene","IUPAC Name":"Benzo[j]fluoranthene","Molecular Formula":"C20H12","SMILES":"C1=CC2=C(C=C1)C1=C(C=C2)C2=CC=CC3=CC=CC1=C23","InChI":"InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H","InChIKey":"KHNYNFUTFKJLDD-UHFFFAOYSA-N","Average Mass":252.316,"Monoisotopic Mass":252.0939}
{"CAS":"14813-19-5","Substance Name":"Zapotin","IUPAC Name":"2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C19H18O6","SMILES":"COC1=CC=CC(OC)=C1C1=CC(=O)C2=C(O1)C=CC(OC)=C2OC","InChI":"InChI=1S/C19H18O6/c1-21-12-6-5-7-13(22-2)18(12)16-10-11(20)17-14(25-16)8-9-15(23-3)19(17)24-4/h5-10H,1-4H3","InChIKey":"PBQMALAAFQMDSP-UHFFFAOYSA-N","Average Mass":342.347,"Monoisotopic Mass":342.11034}
{"CAS":"92-94-4","Substance Name":"1,1':4',1''-Terphenyl","IUPAC Name":"1~1~,2~1~:2~4~,3~1~-Terphenyl","Molecular Formula":"C18H14","SMILES":"C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H","InChIKey":"XJKSTNDFUHDPQJ-UHFFFAOYSA-N","Average Mass":230.31,"Monoisotopic Mass":230.10955}
{"CAS":"20310-61-6","Substance Name":"Calcium pangamate","Molecular Formula":"C40H72CaN4O32","SMILES":"[Ca++].CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/4C10H19NO8.Ca/c4*1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18;/h4*5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18);/q;;;;+2/p-4/t4*5-,7-,8+,9-;/m1111./s1","InChIKey":"ADGLTJIAPPIFCW-LGMIJSBOSA-J","Average Mass":1161.091,"Monoisotopic Mass":1160.37665}
{"CAS":"17019-01-1","Substance Name":"(+/-)-Tetrahydroharmine","IUPAC Name":"7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole","Molecular Formula":"C13H16N2O","SMILES":"COC1=CC2=C(C=C1)C1=C(N2)C(C)NCC1","InChI":"InChI=1/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","InChIKey":"ZXLDQJLIBNPEFJ-UHFFFAOYSA-N","Average Mass":216.284,"Monoisotopic Mass":216.12626}
{"CAS":"24375-17-5","Substance Name":"[4]-Rotane","IUPAC Name":"Tetraspiro[2.0.2~4~.0.2~7~.0.2~10~.0~3~]dodecane","Molecular Formula":"C12H16","SMILES":"C1CC11C2(CC2)C2(CC2)C11CC1","InChI":"InChI=1S/C12H16/c1-2-9(1)10(3-4-10)12(7-8-12)11(9)5-6-11/h1-8H2","InChIKey":"WDWKDXQBNGMXEI-UHFFFAOYSA-N","Average Mass":160.26,"Monoisotopic Mass":160.1252}
{"CAS":"135889-00-8","Substance Name":"Cefcapene","Molecular Formula":"C17H19N5O6S2","SMILES":"[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=C/CC)\\C1=CSC(N)=N1)C(O)=O","InChI":"InChI=1/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/s2","InChIKey":"HJJRIJDTIPFROI-HWAIRPFQNA-N","Average Mass":453.49,"Monoisotopic Mass":453.07768}
{"CAS":"71629-00-0","Substance Name":"(1R,3aS,5aS)-1,3a,4,5a-Tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene","IUPAC Name":"(1R,3aS,5aS)-1,3a,4,5a-Tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene","Molecular Formula":"C15H24","SMILES":"[H][C@@]1(C)CC[C@@]2(C)C(C)=C[C@]3(C)CCCC123","InChI":"InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15?/m1/s1","InChIKey":"SAOJPWFHRMUCFN-LKWLHFCZSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"12137-20-1","Substance Name":"Titanium oxide (TiO)","IUPAC Name":"(Oxido)titanium","Molecular Formula":"OTi","SMILES":"O=[Ti]","InChI":"InChI=1S/O.Ti","InChIKey":"OGIDPMRJRNCKJF-UHFFFAOYSA-N","Average Mass":63.866,"Monoisotopic Mass":63.94286}
{"CAS":"25633-33-4","Substance Name":"Cerberin","IUPAC Name":"(17R)-3beta-[(2-O-Acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide","Molecular Formula":"C32H48O9","SMILES":"[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O)C1=CC(=O)OC1","InChI":"InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1","InChIKey":"UYQMTWMXBKEHJQ-IVHDSYOHSA-N","Average Mass":576.727,"Monoisotopic Mass":576.32983}
{"CAS":"828-26-2","Substance Name":"Trithioacetone","IUPAC Name":"2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane","Molecular Formula":"C9H18S3","SMILES":"CC1(C)SC(C)(C)SC(C)(C)S1","InChI":"InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3","InChIKey":"NBNWHQAWKFYFKI-UHFFFAOYSA-N","Average Mass":222.42,"Monoisotopic Mass":222.05706}
{"CAS":"92118-27-9","Substance Name":"Fotemustine","IUPAC Name":"Diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate","Molecular Formula":"C9H19ClN3O5P","SMILES":"CCOP(=O)(OCC)C(C)NC(=O)N(CCCl)N=O","InChI":"InChI=1/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)","InChIKey":"YAKWPXVTIGTRJH-UHFFFAOYSA-N","Average Mass":315.69,"Monoisotopic Mass":315.07509}
{"CAS":"123-92-2","Substance Name":"3-Methylbutyl acetate","IUPAC Name":"3-Methylbutyl acetate","Molecular Formula":"C7H14O2","SMILES":"CC(C)CCOC(C)=O","InChI":"InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3","InChIKey":"MLFHJEHSLIIPHL-UHFFFAOYSA-N","Average Mass":130.187,"Monoisotopic Mass":130.09938}
{"CAS":"78263-90-8","Substance Name":"2-Methyl-5-HT","IUPAC Name":"3-(2-Aminoethyl)-2-methyl-1H-indol-5-ol","Molecular Formula":"C11H14N2O","SMILES":"CC1=C(CCN)C2=C(N1)C=CC(O)=C2","InChI":"InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3","InChIKey":"WYWNEDARFVJQSG-UHFFFAOYSA-N","Average Mass":190.246,"Monoisotopic Mass":190.11061}
{"CAS":"195875-84-4","Substance Name":"(1R,2R,3S,5S)-3-(3,4-Dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo(3.2.1)octane","IUPAC Name":"(1R,2R,3S,5S)-3-(3,4-Dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane","Molecular Formula":"C17H23Cl2NO","SMILES":"[H][C@@]12CC[C@@]([H])(N1C)[C@]([H])(COCC)[C@]([H])(C2)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12-,13+,14+,17+/m0/s1","InChIKey":"VCVWXKKWDOJNIT-ZOMKSWQUSA-N","Average Mass":328.28,"Monoisotopic Mass":327.11567}
{"CAS":"6359-98-4","Substance Name":"C.I. Acid Yellow 17, disodium salt","IUPAC Name":"Disodium 2,5-dichloro-4-{3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonate","Molecular Formula":"C16H10Cl2N4Na2O7S2","SMILES":"[Na+].[Na+].CC1=NN(C(=O)C1N=NC1=CC=C(C=C1)S([O-])(=O)=O)C1=CC(Cl)=C(C=C1Cl)S([O-])(=O)=O","InChI":"InChI=1/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2","InChIKey":"FTZLWXQKVFFWLY-UHFFFAOYSA-L","Average Mass":551.28,"Monoisotopic Mass":549.91634}
{"CAS":"32536-52-0","Substance Name":"Octabromodiphenyl ether","SMILES":"[*]C1=C([*])C([*])=C(OC2=C([*])C([*])=C([*])C([*])=C2[*])C([*])=C1[*] |$_R1;;;_R1;;_R1;;;;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,8,16,21,t:5,12,lp:7:2,RG:_R1={Br* |$;_AP1$,lp:0:2|},LOG={_R1:;H;8}|"}
{"CAS":"2378-02-1","Substance Name":"Nonafluoro-tert-butanol","IUPAC Name":"1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-ol","Molecular Formula":"C4HF9O","SMILES":"OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H","InChIKey":"XZNOAVNRSFURIR-UHFFFAOYSA-N","Average Mass":236.037,"Monoisotopic Mass":235.98837}
{"CAS":"7664-93-9","Substance Name":"Sulfuric acid","IUPAC Name":"Sulfuric acid","Molecular Formula":"H2O4S","SMILES":"OS(O)(=O)=O","InChI":"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)","InChIKey":"QAOWNCQODCNURD-UHFFFAOYSA-N","Average Mass":98.07,"Monoisotopic Mass":97.96738}
{"CAS":"518-83-2","Substance Name":"9,10-Anthracenedione, 1,3-dihydroxy-","IUPAC Name":"1,3-Dihydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O4","SMILES":"OC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1C2=O","InChI":"InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H","InChIKey":"WPWWKBNOXTZDQJ-UHFFFAOYSA-N","Average Mass":240.214,"Monoisotopic Mass":240.04226}
{"CAS":"12063-98-8","Substance Name":"Gallium phosphide","IUPAC Name":"Gallanylidynephosphane","Molecular Formula":"GaP","SMILES":"P#[Ga]","InChI":"InChI=1S/Ga.P","InChIKey":"HZXMRANICFIONG-UHFFFAOYSA-N","Average Mass":100.697,"Monoisotopic Mass":99.89934}
{"CAS":"15930-12-8","Substance Name":"Aluminum acetotartrate","Molecular Formula":"C6H7AlO8","SMILES":"[Al+3].CC([O-])=O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O6.C2H4O2.Al/c5-1(3(7)8)2(6)4(9)10;1-2(3)4;/h1-2,5-6H,(H,7,8)(H,9,10);1H3,(H,3,4);/q;;+3/p-3/t1-,2-;;/m1../s1","InChIKey":"KQVRYPWCDUCYPZ-OLXYHTOASA-K","Average Mass":234.096,"Monoisotopic Mass":233.99563}
{"CAS":"1207727-04-5","Substance Name":"Broflanilide","IUPAC Name":"3-[Benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide","Molecular Formula":"C25H14BrF11N2O2","SMILES":"CN(C(=O)C1=CC=CC=C1)C1=CC=CC(C(=O)NC2=C(C=C(C=C2Br)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)=C1F","InChI":"InChI=1S/C25H14BrF11N2O2/c1-39(21(41)12-6-3-2-4-7-12)17-9-5-8-14(18(17)27)20(40)38-19-15(23(29,30)31)10-13(11-16(19)26)22(28,24(32,33)34)25(35,36)37/h2-11H,1H3,(H,38,40)","InChIKey":"QSLZKWPYTWEWHC-UHFFFAOYSA-N","Average Mass":663.285,"Monoisotopic Mass":662.0063}
{"CAS":"1314-64-3","Substance Name":"Uranyl sulfate","IUPAC Name":"Bis(oxido)uranium(2+) sulfate","Molecular Formula":"O6SU","SMILES":"O=[U++]=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S.2O.U/c1-5(2,3)4;;;/h(H2,1,2,3,4);;;/q;;;+2/p-2","InChIKey":"XEZIPWHQHLVFHG-UHFFFAOYSA-L","Average Mass":366.08,"Monoisotopic Mass":365.99235}
{"CAS":"112-25-4","Substance Name":"2-Hexyloxyethanol","IUPAC Name":"2-(Hexyloxy)ethan-1-ol","Molecular Formula":"C8H18O2","SMILES":"CCCCCCOCCO","InChI":"InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3","InChIKey":"UPGSWASWQBLSKZ-UHFFFAOYSA-N","Average Mass":146.23,"Monoisotopic Mass":146.13068}
{"CAS":"42306-96-7","Substance Name":"2,5-Dimethoxy-4-isopropylamphetamine","Molecular Formula":"C14H23NO2","SMILES":"COC1=CC(CC(C)N)=C(OC)C=C1C(C)C","InChI":"InChI=1/C14H23NO2/c1-9(2)12-8-13(16-4)11(6-10(3)15)7-14(12)17-5/h7-10H,6,15H2,1-5H3","InChIKey":"SPKSLAUXKHSASF-UHFFFAOYNA-N","Average Mass":237.343,"Monoisotopic Mass":237.17288}
{"CAS":"481-34-5","Substance Name":"(-)-alpha-Cadinol","IUPAC Name":"(1R,4S,4aR,8aR)-1,6-Dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol","Molecular Formula":"C15H26O","SMILES":"[H][C@@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@H]2C(C)C","InChI":"InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1","InChIKey":"LHYHMMRYTDARSZ-BYNSBNAKSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"50370-56-4","Substance Name":"Win 35428","IUPAC Name":"Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C16H20FNO2","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1)N2C","InChI":"InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1","InChIKey":"QUSLQENMLDRCTO-YJNKXOJESA-N","Average Mass":277.339,"Monoisotopic Mass":277.14781}
{"CAS":"10035-10-6","Substance Name":"Hydrobromic acid","IUPAC Name":"Hydrogen bromide","Molecular Formula":"BrH","SMILES":"Br","InChI":"InChI=1S/BrH/h1H","InChIKey":"CPELXLSAUQHCOX-UHFFFAOYSA-N","Average Mass":80.912,"Monoisotopic Mass":79.92616}
{"CAS":"13674-05-0","Substance Name":"(+/-)-MMDA","IUPAC Name":"1-(7-Methoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C11H15NO3","SMILES":"COC1=C2OCOC2=CC(CC(C)N)=C1","InChI":"InChI=1/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3","InChIKey":"YQYUWUKDEVZFDB-UHFFFAOYSA-N","Average Mass":209.245,"Monoisotopic Mass":209.10519}
{"CAS":"2524-03-0","Substance Name":"Dimethyl chlorothiophosphate","IUPAC Name":"O,O-Dimethyl phosphorochloridothioate","Molecular Formula":"C2H6ClO2PS","SMILES":"COP(Cl)(=S)OC","InChI":"InChI=1S/C2H6ClO2PS/c1-4-6(3,7)5-2/h1-2H3","InChIKey":"XFBJRFNXPUCPKU-UHFFFAOYSA-N","Average Mass":160.55,"Monoisotopic Mass":159.95147}
{"CAS":"556-61-6","Substance Name":"Methyl isothiocyanate","IUPAC Name":"Isothiocyanatomethane","Molecular Formula":"C2H3NS","SMILES":"CN=C=S","InChI":"InChI=1S/C2H3NS/c1-3-2-4/h1H3","InChIKey":"LGDSHSYDSCRFAB-UHFFFAOYSA-N","Average Mass":73.11,"Monoisotopic Mass":72.99862}
{"CAS":"2154-02-1","Substance Name":"Metofoline","IUPAC Name":"1-[2-(4-Chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline","Molecular Formula":"C20H24ClNO2","SMILES":"COC1=C(OC)C=C2C(CCC3=CC=C(Cl)C=C3)N(C)CCC2=C1","InChI":"InChI=1/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-17(15)18(22)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3","InChIKey":"YBCPYHQFUMNOJG-UHFFFAOYSA-N","Average Mass":345.87,"Monoisotopic Mass":345.14956}
{"CAS":"210179-46-7","Substance Name":"JWH-081","IUPAC Name":"(4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C25H25NO2","SMILES":"CCCCCN1C=C(C(=O)C2=CC=C(OC)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3","InChIKey":"UBMPKJKGUQDHRM-UHFFFAOYSA-N","Average Mass":371.48,"Monoisotopic Mass":371.18853}
{"CAS":"84-65-1","Substance Name":"Anthraquinone","IUPAC Name":"Anthracene-9,10-dione","Molecular Formula":"C14H8O2","SMILES":"O=C1C2=C(C=CC=C2)C(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H","InChIKey":"RZVHIXYEVGDQDX-UHFFFAOYSA-N","Average Mass":208.216,"Monoisotopic Mass":208.05243}
{"CAS":"109459-70-3","Substance Name":"Monocalcium citrate","IUPAC Name":"Calcium bis(3,4-dicarboxy-3-hydroxybutanoate)","Molecular Formula":"C12H14CaO14","SMILES":"[Ca++].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O","InChI":"InChI=1S/2C6H8O7.Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+2/p-2","InChIKey":"OWFJMGQSOHDIPP-UHFFFAOYSA-L","Average Mass":422.308,"Monoisotopic Mass":422.00095}
{"CAS":"125279-79-0","Substance Name":"Ersentilide","IUPAC Name":"N-{4-[(2S)-2-Hydroxy-3-({2-[4-(1H-imidazol-1-yl)phenoxy]ethyl}amino)propoxy]phenyl}methanesulfonamide","Molecular Formula":"C21H26N4O5S","SMILES":"CS(=O)(=O)NC1=CC=C(OC[C@@H](O)CNCCOC2=CC=C(C=C2)N2C=CN=C2)C=C1","InChI":"InChI=1S/C21H26N4O5S/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3/t19-/m0/s1","InChIKey":"QZWUQVSQIFFFKY-IBGZPJMESA-N","Average Mass":446.52,"Monoisotopic Mass":446.16239}
{"CAS":"18855-94-2","Substance Name":"Hafnium sulfide (HfS2)","IUPAC Name":"Bis(sulfido)hafnium","Molecular Formula":"HfS2","SMILES":"S=[Hf]=S","InChI":"InChI=1S/Hf.2S","InChIKey":"IBPNRGHKXLNFKF-UHFFFAOYSA-N","Average Mass":242.61,"Monoisotopic Mass":243.8907}
{"CAS":"9000-07-1","Substance Name":"Carrageenan, native"}
{"CAS":"13470-11-6","Substance Name":"Tungsten pentabromide","IUPAC Name":"Tungsten(5+) pentabromide","Molecular Formula":"Br5W","SMILES":"Br[W](Br)(Br)(Br)Br","InChI":"InChI=1S/5BrH.W/h5*1H;/q;;;;;+5/p-5","InChIKey":"UXVOMHPBSSIGNQ-UHFFFAOYSA-I","Average Mass":583.36,"Monoisotopic Mass":578.54262}
{"CAS":"64443-05-6","Substance Name":"Tetrakis(acetonitrile)copper(I) hexafluorophosphate","IUPAC Name":"Copper(1+) hexafluoridophosphate(1-)--acetonitrile (1/1/4)","Molecular Formula":"C8H12CuF6N4P","SMILES":"[Cu+].CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F","InChI":"InChI=1S/4C2H3N.Cu.F6P/c4*1-2-3;;1-7(2,3,4,5)6/h4*1H3;;/q;;;;+1;-1","InChIKey":"GNQXUMGHBSAQBV-UHFFFAOYSA-N","Average Mass":372.722,"Monoisotopic Mass":371.99998}
{"CAS":"447399-55-5","Substance Name":"Pyroxasulfone","IUPAC Name":"3-{[5-(Difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanesulfonyl}-5,5-dimethyl-4,5-dihydro-1,2-oxazole","Molecular Formula":"C12H14F5N3O4S","SMILES":"CN1N=C(C(CS(=O)(=O)C2=NOC(C)(C)C2)=C1OC(F)F)C(F)(F)F","InChI":"InChI=1S/C12H14F5N3O4S/c1-11(2)4-7(19-24-11)25(21,22)5-6-8(12(15,16)17)18-20(3)9(6)23-10(13)14/h10H,4-5H2,1-3H3","InChIKey":"CASLETQIYIQFTQ-UHFFFAOYSA-N","Average Mass":391.31,"Monoisotopic Mass":391.06252}
{"CAS":"NOCAS_1337068","Substance Name":"Testosterone acetate butyrate","Molecular Formula":"C25H38O4","SMILES":"CCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O","InChI":"InChI=1S/C25H38O4/c1-5-6-23(27)29-22-10-9-20-19-8-7-17-15-18(28-16(2)26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15,18-22H,5-14H2,1-4H3/t18-,19-,20-,21-,22-,24-,25-/m0/s1","InChIKey":"ORLSJEJHBHEYAC-MDLMHBAVSA-N","Average Mass":402.575,"Monoisotopic Mass":402.27701}
{"CAS":"2610-05-1","Substance Name":"C.I. Direct Blue 1","IUPAC Name":"Tetrasodium 6,6'-{(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis[(E)-diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)","Molecular Formula":"C34H24N6Na4O16S4","SMILES":"[Na+].[Na+].[Na+].[Na+].COC1=CC(=CC=C1\\N=N\\C1=C(O)C2=C(C=C1)C(=CC(=C2N)S([O-])(=O)=O)S([O-])(=O)=O)C1=CC(OC)=C(C=C1)\\N=N\\C1=C(O)C2=C(N)C(=CC(=C2C=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C34H28N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;","InChIKey":"BPHHNXJPFPEJOF-GPTZEZBUSA-J","Average Mass":992.79,"Monoisotopic Mass":991.97224}
{"CAS":"2074-87-5","Substance Name":"Cyanogen radical","Molecular Formula":"CN","SMILES":"[C+]#N","InChI":"InChI=1S/CN/c1-2/q+1","InChIKey":"NKCCODPFBDGPRJ-UHFFFAOYSA-N","Average Mass":26.017,"Monoisotopic Mass":26.00252}
{"CAS":"153233-91-1","Substance Name":"Etoxazole","IUPAC Name":"4-(4-tert-Butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole","Molecular Formula":"C21H23F2NO2","SMILES":"CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F","InChI":"InChI=1/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3","InChIKey":"IXSZQYVWNJNRAL-UHFFFAOYSA-N","Average Mass":359.417,"Monoisotopic Mass":359.16969}
{"CAS":"481-30-1","Substance Name":"Epitestosterone","IUPAC Name":"17alpha-Hydroxyandrost-4-en-3-one","Molecular Formula":"C19H28O2","SMILES":"[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1","InChIKey":"MUMGGOZAMZWBJJ-KZYORJDKSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"64285-06-9","Substance Name":"Anatoxin a","IUPAC Name":"1-[(1R,6R)-9-Azabicyclo[4.2.1]non-2-en-2-yl]ethan-1-one","Molecular Formula":"C10H15NO","SMILES":"[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(C)=O","InChI":"InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1","InChIKey":"SGNXVBOIDPPRJJ-PSASIEDQSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"1235-98-9","Substance Name":"17alpha-Vinyltestosterone","IUPAC Name":"17-Hydroxy-17alpha-pregna-4,20-dien-3-one","Molecular Formula":"C21H30O2","SMILES":"[H][C@@]12CC[C@@](O)(C=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,13,16-18,23H,1,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1","InChIKey":"ILGPJZIKYMIGMU-CEGNMAFCSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"503-11-7","Substance Name":"Oxirane-2-carboxylic acid","IUPAC Name":"Oxirane-2-carboxylic acid","Molecular Formula":"C3H4O3","SMILES":"OC(=O)C1CO1","InChI":"InChI=1S/C3H4O3/c4-3(5)2-1-6-2/h2H,1H2,(H,4,5)","InChIKey":"OTGHWLKHGCENJV-UHFFFAOYSA-N","Average Mass":88.062,"Monoisotopic Mass":88.01604}
{"CAS":"29623-28-7","Substance Name":"(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid","IUPAC Name":"(9Z,11E,13S)-13-Hydroxyoctadeca-9,11-dienoic acid","Molecular Formula":"C18H32O3","SMILES":"CCCCC[C@H](O)\\C=C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1","InChIKey":"HNICUWMFWZBIFP-IRQZEAMPSA-N","Average Mass":296.451,"Monoisotopic Mass":296.23514}
{"CAS":"13352-75-5","Substance Name":"2,4,6,8,10-Pentaoxaundecane","IUPAC Name":"2,4,6,8,10-Pentaoxaundecane","Molecular Formula":"C6H14O5","SMILES":"COCOCOCOCOC","InChI":"InChI=1S/C6H14O5/c1-7-3-9-5-11-6-10-4-8-2/h3-6H2,1-2H3","InChIKey":"ZWVWZUHELWJLMG-UHFFFAOYSA-N","Average Mass":166.173,"Monoisotopic Mass":166.08412}
{"CAS":"NOCAS_1336737","Substance Name":"Chlorophenols (Toxics Release Category Class N084)","Molecular Formula":"C6HO","SMILES":"OC1=C([*])C([*])=C([*])C([*])=C1[*] |$;;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,9,t:5,lp:0:2,RG:_R1={Cl* |$;_AP1$,lp:0:3|},LOG={_R1:;H;>0}|","Average Mass":89.073,"Monoisotopic Mass":89.00274}
{"CAS":"555-30-6","Substance Name":"(-)-Methyldopa","IUPAC Name":"3-Hydroxy-alpha-methyl-L-tyrosine","Molecular Formula":"C10H13NO4","SMILES":"C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O","InChI":"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1","InChIKey":"CJCSPKMFHVPWAR-JTQLQIEISA-N","Average Mass":211.217,"Monoisotopic Mass":211.08446}
{"CAS":"21363-18-8","Substance Name":"1-{1-[(2-Chlorophenyl)methyl]-1H-pyrrol-2-yl}-2-[di(butan-2-yl)amino]ethan-1-ol","IUPAC Name":"1-{1-[(2-Chlorophenyl)methyl]-1H-pyrrol-2-yl}-2-[di(butan-2-yl)amino]ethan-1-ol","Molecular Formula":"C21H31ClN2O","SMILES":"CCC(C)N(CC(O)C1=CC=CN1CC1=CC=CC=C1Cl)C(C)CC","InChI":"InChI=1/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3","InChIKey":"ZILPIBYANAFGMS-UHFFFAOYSA-N","Average Mass":362.94,"Monoisotopic Mass":362.21249}
{"CAS":"82517-12-2","Substance Name":"5-Methyl-7-methoxyisoflavone","IUPAC Name":"7-Methoxy-5-methyl-3-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O3","SMILES":"COC1=CC2=C(C(C)=C1)C(=O)C(=CO2)C1=CC=CC=C1","InChI":"InChI=1S/C17H14O3/c1-11-8-13(19-2)9-15-16(11)17(18)14(10-20-15)12-6-4-3-5-7-12/h3-10H,1-2H3","InChIKey":"WGOUYULOZZRTFS-UHFFFAOYSA-N","Average Mass":266.296,"Monoisotopic Mass":266.09429}
{"CAS":"608-80-0","Substance Name":"Benzenehexol","IUPAC Name":"Benzene-1,2,3,4,5,6-hexol","Molecular Formula":"C6H6O6","SMILES":"OC1=C(O)C(O)=C(O)C(O)=C1O","InChI":"InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H","InChIKey":"VWPUAXALDFFXJW-UHFFFAOYSA-N","Average Mass":174.108,"Monoisotopic Mass":174.01644}
{"CAS":"78919-13-8","Substance Name":"Iloprost","IUPAC Name":"(5E)-5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid","Molecular Formula":"C22H32O4","SMILES":"[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\\C(C2)=C\\CCCC(O)=O","InChI":"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1","InChIKey":"HIFJCPQKFCZDDL-ACWOEMLNSA-N","Average Mass":360.494,"Monoisotopic Mass":360.23006}
{"CAS":"1799329-72-8","Substance Name":"N-(4-Fluoro-3-(6-pyridin-2-yl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)phenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide","Molecular Formula":"C22H16FN7O2","SMILES":"CC1=NC(C)=C(O1)C(=O)NC1=CC=C(F)C(=C1)C1=NN2C=C(C=NC2=N1)C1=CC=CC=N1","InChI":"InChI=1S/C22H16FN7O2/c1-12-19(32-13(2)26-12)21(31)27-15-6-7-17(23)16(9-15)20-28-22-25-10-14(11-30(22)29-20)18-5-3-4-8-24-18/h3-11H,1-2H3,(H,27,31)","InChIKey":"WXZFCGRYVWYYTG-UHFFFAOYSA-N","Average Mass":429.415,"Monoisotopic Mass":429.13495}
{"CAS":"21245-01-2","Substance Name":"Padimate","IUPAC Name":"3-Methylbutyl 4-(dimethylamino)benzoate","Molecular Formula":"C14H21NO2","SMILES":"CC(C)CCOC(=O)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3","InChIKey":"OFSAUHSCHWRZKM-UHFFFAOYSA-N","Average Mass":235.327,"Monoisotopic Mass":235.15723}
{"CAS":"16679-58-6","Substance Name":"Desmopressin","IUPAC Name":"1-{(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl}-L-prolyl-D-\narginylglycinamide","Molecular Formula":"C46H64N14O12S2","SMILES":"NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O","InChI":"InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1","InChIKey":"NFLWUMRGJYTJIN-PNIOQBSNSA-N","Average Mass":1069.22,"Monoisotopic Mass":1068.42696}
{"CAS":"66941-94-4","Substance Name":"Benzylbutylbarbiturate","IUPAC Name":"5-Benzyl-5-butyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C15H18N2O3","SMILES":"CCCCC1(CC2=CC=CC=C2)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C15H18N2O3/c1-2-3-9-15(10-11-7-5-4-6-8-11)12(18)16-14(20)17-13(15)19/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19,20)","InChIKey":"XDNQMQVXDKJOET-UHFFFAOYSA-N","Average Mass":274.32,"Monoisotopic Mass":274.13174}
{"CAS":"4429-63-4","Substance Name":"Tabersonine","IUPAC Name":"Methyl 5alpha,12beta,19alpha-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate","Molecular Formula":"C21H24N2O2","SMILES":"CC[C@@]12CC(C(=O)OC)=C3NC4=CC=CC=C4[C@@]33CCN(CC=C1)[C@@H]23","InChI":"InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1","InChIKey":"FNGGIPWAZSFKCN-ACRUOGEOSA-N","Average Mass":336.435,"Monoisotopic Mass":336.18378}
{"CAS":"90035-08-8","Substance Name":"Flocoumafen","IUPAC Name":"4-Hydroxy-3-[3-(4-{[4-(trifluoromethyl)phenyl]methoxy}phenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2H-1-benzopyran-2-one","Molecular Formula":"C33H25F3O4","SMILES":"OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(OCC3=CC=C(C=C3)C(F)(F)F)C=C2)C(=O)OC2=CC=CC=C12","InChI":"InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2","InChIKey":"KKBGNYHHEIAGOH-UHFFFAOYSA-N","Average Mass":542.554,"Monoisotopic Mass":542.17049}
{"CAS":"557-99-3","Substance Name":"Acetyl fluoride","IUPAC Name":"Acetyl fluoride","Molecular Formula":"C2H3FO","SMILES":"CC(F)=O","InChI":"InChI=1S/C2H3FO/c1-2(3)4/h1H3","InChIKey":"JUCMRTZQCZRJDC-UHFFFAOYSA-N","Average Mass":62.043,"Monoisotopic Mass":62.01679}
{"CAS":"106-70-7","Substance Name":"Methyl hexanoate","IUPAC Name":"Methyl hexanoate","Molecular Formula":"C7H14O2","SMILES":"CCCCCC(=O)OC","InChI":"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3","InChIKey":"NUKZAGXMHTUAFE-UHFFFAOYSA-N","Average Mass":130.187,"Monoisotopic Mass":130.09938}
{"CAS":"45316-02-7","Substance Name":"Lycopane","IUPAC Name":"1,1',2,2',5,5',6,6',7,7',8,8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-Hexacosahydro-psi,psi-carotene","Molecular Formula":"C40H82","SMILES":"CC(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)C","InChI":"InChI=1/C40H82/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h33-40H,11-32H2,1-10H3","InChIKey":"VZVGMMPGAFGVOS-UHFFFAOYSA-N","Average Mass":563.096,"Monoisotopic Mass":562.64165}
{"CAS":"11130-49-7","Substance Name":"Chromium carbide"}
{"CAS":"4431-00-9","Substance Name":"3,3'-[(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxybenzoic acid]","IUPAC Name":"3,3'-[(3-Carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)","Molecular Formula":"C22H14O9","SMILES":"OC(=O)C1=CC(C=CC1=O)=C(C1=CC(C(O)=O)=C(O)C=C1)C1=CC(C(O)=O)=C(O)C=C1","InChI":"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)","InChIKey":"GIXWDMTZECRIJT-UHFFFAOYSA-N","Average Mass":422.345,"Monoisotopic Mass":422.06378}
{"CAS":"5807-14-7","Substance Name":"1,3,4,6,7,8-Hexahydro-2H-pyrimido(1,2-a)pyrimidine","IUPAC Name":"1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine","Molecular Formula":"C7H13N3","SMILES":"C1CNC2=NCCCN2C1","InChI":"InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)","InChIKey":"FVKFHMNJTHKMRX-UHFFFAOYSA-N","Average Mass":139.202,"Monoisotopic Mass":139.11095}
{"CAS":"6368-72-5","Substance Name":"C.I. Solvent Red 19","IUPAC Name":"N-Ethyl-1-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalen-2-amine","Molecular Formula":"C24H21N5","SMILES":"CCNC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)N=NC1=CC=CC=C1","InChI":"InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3","InChIKey":"VKWNTWQXVLKCSG-UHFFFAOYSA-N","Average Mass":379.467,"Monoisotopic Mass":379.1797}
{"CAS":"69955-03-9","Substance Name":"alpha-Difluoromethyl-dopa","IUPAC Name":"alpha-(Difluoromethyl)-3-hydroxy-L-tyrosine","Molecular Formula":"C10H11F2NO4","SMILES":"N[C@](CC1=CC(O)=C(O)C=C1)(C(F)F)C(O)=O","InChI":"InChI=1S/C10H11F2NO4/c11-8(12)10(13,9(16)17)4-5-1-2-6(14)7(15)3-5/h1-3,8,14-15H,4,13H2,(H,16,17)/t10-/m1/s1","InChIKey":"XZVHHLNLLVICFA-SNVBAGLBSA-N","Average Mass":247.198,"Monoisotopic Mass":247.06561}
{"CAS":"1316755-16-4","Substance Name":"EMA401","Molecular Formula":"C32H29NO5","SMILES":"COC1=CC=C2CN([C@@H](CC2=C1OCC1=CC=CC=C1)C(O)=O)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1","InChIKey":"GHBCIXGRCZIPNQ-MHZLTWQESA-N","Average Mass":507.586,"Monoisotopic Mass":507.20457}
{"CAS":"497-59-6","Substance Name":"Meconic acid","IUPAC Name":"3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid","Molecular Formula":"C7H4O7","SMILES":"OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O","InChI":"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)","InChIKey":"ZEGRKMXCOCRTCS-UHFFFAOYSA-N","Average Mass":200.102,"Monoisotopic Mass":199.9957}
{"CAS":"947687-13-0","Substance Name":"Ramucirumab"}
{"CAS":"37342-39-5","Substance Name":"Calcium aluminosilicate","Molecular Formula":"Al2CaH8O8Si2","SMILES":"[AlH3].[AlH3].[CaH2].O[Si](O)(O)O.O[Si](O)(O)O","InChI":"InChI=1S/2Al.Ca.2H4O4Si/c;;;2*1-5(2,3)4/h;;;2*1-4H","InChIKey":"KUXAAMHGGZTICC-UHFFFAOYSA-N","Average Mass":286.267,"Monoisotopic Mass":285.90144}
{"CAS":"1175521-35-3","Substance Name":"3-[2,5-Dioxo-3-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid","IUPAC Name":"3-[2,5-Dioxo-3-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid","Molecular Formula":"C10H13NO4","SMILES":"CC(C)C1=CC(=O)N(CCC(O)=O)C1=O","InChI":"InChI=1S/C10H13NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)","InChIKey":"UWAZSQUZHSRNTR-UHFFFAOYSA-N","Average Mass":211.217,"Monoisotopic Mass":211.08446}
{"CAS":"692-29-5","Substance Name":"Succinic semialdehyde","IUPAC Name":"4-Oxobutanoic acid","Molecular Formula":"C4H6O3","SMILES":"OC(=O)CCC=O","InChI":"InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)","InChIKey":"UIUJIQZEACWQSV-UHFFFAOYSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"2683-82-1","Substance Name":"Octaethylporphyrin","IUPAC Name":"2,3,7,8,12,13,17,18-Octaethylporphyrin","Molecular Formula":"C36H46N4","SMILES":"CCC1=C(CC)/C2=C/C3=N/C(=C\\C4=C(CC)C(CC)=C(N4)/C=C4\\N=C(\\C=C\\1/N\\2)C(CC)=C4CC)/C(CC)=C3CC","InChI":"InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-","InChIKey":"HCIIFBHDBOCSAF-MUZKIALCSA-N","Average Mass":534.792,"Monoisotopic Mass":534.37225}
{"CAS":"483367-10-8","Substance Name":"Purmorphamine","IUPAC Name":"9-Cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-2-[(naphthalen-1-yl)oxy]-9H-purin-6-amine","Molecular Formula":"C31H32N6O2","SMILES":"C1CCC(CC1)N1C=NC2=C(NC3=CC=C(C=C3)N3CCOCC3)N=C(OC3=CC=CC4=CC=CC=C34)N=C12","InChI":"InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)","InChIKey":"FYBHCRQFSFYWPY-UHFFFAOYSA-N","Average Mass":520.637,"Monoisotopic Mass":520.25867}
{"CAS":"14930-96-2","Substance Name":"Cytochalasin B","IUPAC Name":"(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione","Molecular Formula":"C29H37NO5","SMILES":"[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)\\C=C\\[C@H](O)CCC[C@@H](C)C\\C=C\\[C@@]1([H])[C@H](O)C(=C)[C@H]2C","InChI":"InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1","InChIKey":"GBOGMAARMMDZGR-TYHYBEHESA-N","Average Mass":479.617,"Monoisotopic Mass":479.26717}
{"CAS":"83435-66-9","Substance Name":"Delapril","IUPAC Name":"N-[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)glycine","Molecular Formula":"C26H32N2O5","SMILES":"CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(O)=O)C1CC2=C(C1)C=CC=C2","InChI":"InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1","InChIKey":"WOUOLAUOZXOLJQ-MBSDFSHPSA-N","Average Mass":452.551,"Monoisotopic Mass":452.23112}
{"CAS":"76-19-7","Substance Name":"Perflutren","IUPAC Name":"Octafluoropropane","Molecular Formula":"C3F8","SMILES":"FC(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11","InChIKey":"QYSGYZVSCZSLHT-UHFFFAOYSA-N","Average Mass":188.02,"Monoisotopic Mass":187.98722}
{"CAS":"14307-33-6","Substance Name":"Calcium dichromate","IUPAC Name":"Calcium mu-oxido(hexaoxido)dichromate(4-)","Molecular Formula":"CaCr2O7","SMILES":"[Ca++].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O","InChI":"InChI=1S/Ca.2Cr.7O/q+2;;;;;;;;2*-1","InChIKey":"RMISVBXFFXBNAD-UHFFFAOYSA-N","Average Mass":256.063,"Monoisotopic Mass":255.80801}
{"CAS":"700-06-1","Substance Name":"Indole-3-carbinol","IUPAC Name":"(1H-Indol-3-yl)methanol","Molecular Formula":"C9H9NO","SMILES":"OCC1=CNC2=C1C=CC=C2","InChI":"InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2","InChIKey":"IVYPNXXAYMYVSP-UHFFFAOYSA-N","Average Mass":147.177,"Monoisotopic Mass":147.06841}
{"CAS":"70-22-4","Substance Name":"Oxotremorine","IUPAC Name":"1-[4-(Pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one","Molecular Formula":"C12H18N2O","SMILES":"O=C1CCCN1CC#CCN1CCCC1","InChI":"InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2","InChIKey":"RSDOPYMFZBJHRL-UHFFFAOYSA-N","Average Mass":206.289,"Monoisotopic Mass":206.14191}
{"CAS":"875320-29-9","Substance Name":"Quisinostat","IUPAC Name":"N-Hydroxy-2-[4-({[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)piperidin-1-yl]pyrimidine-5-carboxamide","Molecular Formula":"C21H26N6O2","SMILES":"CN1C=C(CNCC2CCN(CC2)C2=NC=C(C=N2)C(=O)NO)C2=CC=CC=C12","InChI":"InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)","InChIKey":"PAWIYAYFNXQGAP-UHFFFAOYSA-N","Average Mass":394.479,"Monoisotopic Mass":394.21172}
{"CAS":"593-54-4","Substance Name":"Phosphine, methyl-","IUPAC Name":"Methylphosphane","Molecular Formula":"CH5P","SMILES":"CP","InChI":"InChI=1S/CH5P/c1-2/h2H2,1H3","InChIKey":"SAWKFRBJGLMMES-UHFFFAOYSA-N","Average Mass":48.025,"Monoisotopic Mass":48.01289}
{"CAS":"7758-19-2","Substance Name":"Sodium chlorite","IUPAC Name":"Sodium chlorite","Molecular Formula":"ClNaO2","SMILES":"[Na+].[O-][Cl]=O","InChI":"InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1","InChIKey":"UKLNMMHNWFDKNT-UHFFFAOYSA-M","Average Mass":90.44,"Monoisotopic Mass":89.94845}
{"CAS":"26198-65-2","Substance Name":"Aerobactin","IUPAC Name":"(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid (non-preferred name)","Molecular Formula":"C22H36N4O13","SMILES":"CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1","InChIKey":"KDHHWXGBNUCREU-HOTGVXAUSA-N","Average Mass":564.545,"Monoisotopic Mass":564.22789}
{"CAS":"10049-10-2","Substance Name":"Chromium(II) fluoride","IUPAC Name":"Chromium(2+) difluoride","Molecular Formula":"CrF2","SMILES":"F[Cr]F","InChI":"InChI=1S/Cr.2FH/h;2*1H/q+2;;/p-2","InChIKey":"RNFYGEKNFJULJY-UHFFFAOYSA-L","Average Mass":89.9929,"Monoisotopic Mass":89.93731}
{"CAS":"112-14-1","Substance Name":"Octyl acetate","IUPAC Name":"Octyl acetate","Molecular Formula":"C10H20O2","SMILES":"CCCCCCCCOC(C)=O","InChI":"InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3","InChIKey":"YLYBTZIQSIBWLI-UHFFFAOYSA-N","Average Mass":172.268,"Monoisotopic Mass":172.14633}
{"CAS":"192-97-2","Substance Name":"Benzo[e]pyrene","IUPAC Name":"Benzo[e]pyrene","Molecular Formula":"C20H12","SMILES":"C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34","InChI":"InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H","InChIKey":"TXVHTIQJNYSSKO-UHFFFAOYSA-N","Average Mass":252.316,"Monoisotopic Mass":252.0939}
{"CAS":"1029692-15-6","Substance Name":"LY-2452473","IUPAC Name":"Propan-2-yl {(2S)-7-cyano-4-[(pyridin-2-yl)methyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl}carbamate","Molecular Formula":"C22H22N4O2","SMILES":"CC(C)OC(=O)N[C@@H]1CC2=C(C1)C1=C(C=CC(=C1)C#N)N2CC1=CC=CC=N1","InChI":"InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1","InChIKey":"IHIWYQYVBNODSV-KRWDZBQOSA-N","Average Mass":374.444,"Monoisotopic Mass":374.17428}
{"CAS":"1129-30-2","Substance Name":"Pyridine-2,6-diacetyl","IUPAC Name":"1,1'-(Pyridine-2,6-diyl)di(ethan-1-one)","Molecular Formula":"C9H9NO2","SMILES":"CC(=O)C1=CC=CC(=N1)C(C)=O","InChI":"InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3","InChIKey":"BEZVGIHGZPLGBL-UHFFFAOYSA-N","Average Mass":163.176,"Monoisotopic Mass":163.06333}
{"CAS":"208921-02-2","Substance Name":"Tositumomab"}
{"CAS":"7784-09-0","Substance Name":"Trisilver phosphate","IUPAC Name":"Trisilver(1+) phosphate","Molecular Formula":"Ag3O4P","SMILES":"[Ag+].[Ag+].[Ag+].[O-]P([O-])([O-])=O","InChI":"InChI=1S/3Ag.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3","InChIKey":"FJOLTQXXWSRAIX-UHFFFAOYSA-K","Average Mass":418.574,"Monoisotopic Mass":415.66869}
{"CAS":"22972-55-0","Substance Name":"Abnormal Cannabidiol","IUPAC Name":"(1'R,2'R)-5'-Methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol","Molecular Formula":"C21H30O2","SMILES":"CCCCCC1=CC(O)=CC(O)=C1[C@@H]1C=C(C)CC[C@H]1C(C)=C","InChI":"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1","InChIKey":"YWEZXUNAYVCODW-RBUKOAKNSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"508-02-1","Substance Name":"Oleanolic acid","IUPAC Name":"3beta-Hydroxyolean-12-en-28-oic acid","Molecular Formula":"C30H48O3","SMILES":"CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O","InChI":"InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1","InChIKey":"MIJYXULNPSFWEK-GTOFXWBISA-N","Average Mass":456.711,"Monoisotopic Mass":456.36034}
{"CAS":"1303-36-2","Substance Name":"Arsenic selenide (As2Se3)","IUPAC Name":"Diarsaselenane-1,3-diselone","Molecular Formula":"As2Se3","SMILES":"[Se]=[As][Se][As]=[Se]","InChI":"InChI=1S/As2Se3/c3-1-5-2-4","InChIKey":"WBFMCDAQUDITAS-UHFFFAOYSA-N","Average Mass":386.756,"Monoisotopic Mass":389.59276}
{"CAS":"1188-38-1","Substance Name":"N-Carbamyl-L-glutamic acid","IUPAC Name":"N-Carbamoyl-L-glutamic acid","Molecular Formula":"C6H10N2O5","SMILES":"NC(=O)N[C@@H](CCC(O)=O)C(O)=O","InChI":"InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1","InChIKey":"LCQLHJZYVOQKHU-VKHMYHEASA-N","Average Mass":190.155,"Monoisotopic Mass":190.05897}
{"CAS":"1335-94-0","Substance Name":"Irone"}
{"CAS":"72408-58-3","Substance Name":"Isovaline hydrochloride (1:1)","IUPAC Name":"Isovaline--hydrogen chloride (1/1)","Molecular Formula":"C5H12ClNO2","SMILES":"Cl.CCC(C)(N)C(O)=O","InChI":"InChI=1/C5H11NO2.ClH/c1-3-5(2,6)4(7)8;/h3,6H2,1-2H3,(H,7,8);1H","InChIKey":"CYBOBNODYVJFNM-UHFFFAOYSA-N","Average Mass":153.61,"Monoisotopic Mass":153.05566}
{"CAS":"1149-23-1","Substance Name":"Etidin","IUPAC Name":"Diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C13H19NO4","SMILES":"CCOC(=O)C1=C(C)NC(C)=C(C1)C(=O)OCC","InChI":"InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3","InChIKey":"LJXTYJXBORAIHX-UHFFFAOYSA-N","Average Mass":253.298,"Monoisotopic Mass":253.13141}
{"CAS":"65052-63-3","Substance Name":"Cefetamet","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C14H15N5O5S2","SMILES":"[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\C1=CSC(N)=N1)C(O)=O","InChI":"InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1","InChIKey":"MQLRYUCJDNBWMV-GHXIOONMSA-N","Average Mass":397.42,"Monoisotopic Mass":397.05146}
{"CAS":"40876-98-0","Substance Name":"Sodium diethyl oxaloacetate","IUPAC Name":"Sodium 1,2-bis(ethoxycarbonyl)-2-oxoethan-1-ide","Molecular Formula":"C8H11NaO5","SMILES":"[Na+].CCOC(=O)[CH-]C(=O)C(=O)OCC","InChI":"InChI=1S/C8H11O5.Na/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h5H,3-4H2,1-2H3;/q-1;+1","InChIKey":"JPTKZRPOIUYFTM-UHFFFAOYSA-N","Average Mass":210.161,"Monoisotopic Mass":210.05042}
{"CAS":"122039-27-4","Substance Name":"Woollins' Reagent","IUPAC Name":"2,4-Diphenyl-1,3,2lambda~5~,4lambda~5~-diselenadiphosphetane-2,4-diselone","Molecular Formula":"C12H10P2Se4","SMILES":"[Se]=P1([Se]P(=[Se])([Se]1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10P2Se4/c15-13(11-7-3-1-4-8-11)17-14(16,18-13)12-9-5-2-6-10-12/h1-10H","InChIKey":"GKYFQRQKPYPLGJ-UHFFFAOYSA-N","Average Mass":532.044,"Monoisotopic Mass":535.69186}
{"CAS":"593-80-6","Substance Name":"Dimethyltelluride","IUPAC Name":"(Methyltellanyl)methane","Molecular Formula":"C2H6Te","SMILES":"C[Te]C","InChI":"InChI=1S/C2H6Te/c1-3-2/h1-2H3","InChIKey":"YMUZFVVKDBZHGP-UHFFFAOYSA-N","Average Mass":157.67,"Monoisotopic Mass":159.95317}
{"CAS":"714954-37-7","Substance Name":"(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2S,3R)-3-[(3R)-3,4-Dihydro-6,8-dihydroxy-5-methyl-1-oxo-1H-2-benzopyran-3-yl]-2-hydroxybutyl]tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]-2-hydroxy-3-methoxy-5-methyl-5-hexenamide","Molecular Formula":"C31H47NO11","SMILES":"CO[C@@H](CC(C)=C)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1","InChI":"InChI=1S/C31H47NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-25,27,29,33-37H,1,9-10,12-13H2,2-8H3,(H,32,38)/t16-,19+,21-,22+,23+,24-,25-,27+,29+/m1/s1","InChIKey":"BNNIEBYABSNREN-CYRUSRGFSA-N","Average Mass":609.713,"Monoisotopic Mass":609.31491}
{"CAS":"14283-05-7","Substance Name":"Copper(2+), tetraammine-, sulfate (1:1)","IUPAC Name":"Copper(2+) sulfate--ammonia (1/1/4)","Molecular Formula":"CuH12N4O4S","SMILES":"N.N.N.N.[Cu++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Cu.4H3N.H2O4S/c;;;;;1-5(2,3)4/h;4*1H3;(H2,1,2,3,4)/q+2;;;;;/p-2","InChIKey":"MJIHMGIXWVSFTF-UHFFFAOYSA-L","Average Mass":227.73,"Monoisotopic Mass":226.98752}
{"CAS":"123-68-2","Substance Name":"Allyl hexanoate","IUPAC Name":"Prop-2-en-1-yl hexanoate","Molecular Formula":"C9H16O2","SMILES":"CCCCCC(=O)OCC=C","InChI":"InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3","InChIKey":"RCSBILYQLVXLJG-UHFFFAOYSA-N","Average Mass":156.225,"Monoisotopic Mass":156.11503}
{"CAS":"1239-29-8","Substance Name":"Furazabol","IUPAC Name":"(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2,5]oxadiazol-1-ol","Molecular Formula":"C20H30N2O2","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5=NON=C5C[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14-,15-,18-,19-,20-/m0/s1","InChIKey":"RGLLOUBXMOGLDQ-IVEVATEUSA-N","Average Mass":330.472,"Monoisotopic Mass":330.23073}
{"CAS":"9034-39-3","Substance Name":"Growth hormone-releasing factor"}
{"CAS":"107-93-7","Substance Name":"(E)-Crotonic acid","IUPAC Name":"(2E)-But-2-enoic acid","Molecular Formula":"C4H6O2","SMILES":"C\\C=C\\C(O)=O","InChI":"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+","InChIKey":"LDHQCZJRKDOVOX-NSCUHMNNSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"1400742-45-1","Substance Name":"PTI-2","Molecular Formula":"C23H33N3OS","SMILES":"CCCCCN1C=C(C2=NC(CN(CCOC)C(C)C)=CS2)C2=CC=CC=C12","InChI":"InChI=1S/C23H33N3OS/c1-5-6-9-12-26-16-21(20-10-7-8-11-22(20)26)23-24-19(17-28-23)15-25(18(2)3)13-14-27-4/h7-8,10-11,16-18H,5-6,9,12-15H2,1-4H3","InChIKey":"PSAKYYVEVVAWJL-UHFFFAOYSA-N","Average Mass":399.6,"Monoisotopic Mass":399.23443}
{"CAS":"499-30-9","Substance Name":"beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)benzenepropanimidate)","IUPAC Name":"1-S-[3-Phenyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose","Molecular Formula":"C15H21NO9S2","SMILES":"OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1","InChIKey":"CKIJIGYDFNXSET-LFHLZQBKSA-N","Average Mass":423.45,"Monoisotopic Mass":423.06577}
{"CAS":"824958-12-5","Substance Name":"6-{4-[2-(Methylsulfanyl)phenyl]-1-piperazinyl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)hexanamide","IUPAC Name":"6-{4-[2-(Methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide","Molecular Formula":"C27H37N3OS","SMILES":"CSC1=CC=CC=C1N1CCN(CCCCCC(=O)NC2CCCC3=CC=CC=C23)CC1","InChI":"InChI=1/C27H37N3OS/c1-32-26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31)","InChIKey":"JNBBJUHCODFLEG-UHFFFAOYSA-N","Average Mass":451.67,"Monoisotopic Mass":451.26573}
{"CAS":"87-85-4","Substance Name":"Hexamethylbenzene","IUPAC Name":"Hexamethylbenzene","Molecular Formula":"C12H18","SMILES":"CC1=C(C)C(C)=C(C)C(C)=C1C","InChI":"InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3","InChIKey":"YUWFEBAXEOLKSG-UHFFFAOYSA-N","Average Mass":162.276,"Monoisotopic Mass":162.14085}
{"CAS":"117332-69-1","Substance Name":"Clocinnamox","Molecular Formula":"C30H33ClN2O7S","SMILES":"CS(O)(=O)=O.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@H](C4)[C@@]1(CCC2=O)NC(=O)C=CC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C29H29ClN2O4.CH4O3S/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28;1-5(2,3)4/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35);1H3,(H,2,3,4)/t23-,27+,28+,29-;/m1./s1","InChIKey":"XAXNKAGAUFXFDO-VERRCQTKSA-N","Average Mass":601.11,"Monoisotopic Mass":600.1697}
{"CAS":"55038-30-7","Substance Name":"Guineesine","Molecular Formula":"C24H33NO3","SMILES":"CC(C)CNC(=O)\\C=C\\C=C\\CCCCCC\\C=C\\C1=CC=C2OCOC2=C1","InChI":"InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+","InChIKey":"FPMPOFBEYSSYDQ-AUVZEZIHSA-N","Average Mass":383.532,"Monoisotopic Mass":383.24604}
{"CAS":"17199-59-6","Substance Name":"Betacetylmethadol","IUPAC Name":"(3S,6R)-6-(Dimethylamino)-4,4-diphenylheptan-3-yl acetate","Molecular Formula":"C23H31NO2","SMILES":"CC[C@H](OC(C)=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22+/m1/s1","InChIKey":"XBMIVRRWGCYBTQ-GCJKJVERSA-N","Average Mass":353.506,"Monoisotopic Mass":353.23548}
{"CAS":"130-79-0","Substance Name":"1,1′-[(1E)-1,2-Diethyl-1,2-ethenediyl]bis[4-methoxybenzene]","IUPAC Name":"1,1'-[(3E)-Hex-3-ene-3,4-diyl]bis(4-methoxybenzene)","Molecular Formula":"C20H24O2","SMILES":"CC\\C(=C(\\CC)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+","InChIKey":"VQOAQMIKPYNCMV-FMQUCBEESA-N","Average Mass":296.41,"Monoisotopic Mass":296.17763}
{"CAS":"85392-79-6","Substance Name":"Indanidine","IUPAC Name":"N-(4,5-Dihydro-1H-imidazol-2-yl)-2-methyl-2H-indazol-4-amine","Molecular Formula":"C11H13N5","SMILES":"CN1C=C2C(C=CC=C2NC2=NCCN2)=N1","InChI":"InChI=1S/C11H13N5/c1-16-7-8-9(3-2-4-10(8)15-16)14-11-12-5-6-13-11/h2-4,7H,5-6H2,1H3,(H2,12,13,14)","InChIKey":"PNHJTLDBYZVCGW-UHFFFAOYSA-N","Average Mass":215.26,"Monoisotopic Mass":215.1171}
{"CAS":"19597-69-4","Substance Name":"Lithium azide (Li(N3))","IUPAC Name":"Lithium azide","Molecular Formula":"LiN3","SMILES":"[Li+].[N-]=[N+]=[N-]","InChI":"InChI=1S/Li.N3/c;1-3-2/q+1;-1","InChIKey":"GUWHRJQTTVADPB-UHFFFAOYSA-N","Average Mass":48.96,"Monoisotopic Mass":49.02522}
{"CAS":"1218942-37-0","Substance Name":"Setanaxib","IUPAC Name":"2-(2-Chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione","Molecular Formula":"C21H19ClN4O2","SMILES":"CN(C)C1=CC=CC(=C1)C1=C2C(NN(C2=O)C2=CC=CC=C2Cl)=CC(=O)N1C","InChI":"InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3","InChIKey":"RGYQPQARIQKJKH-UHFFFAOYSA-N","Average Mass":394.86,"Monoisotopic Mass":394.11965}
{"CAS":"69-23-8","Substance Name":"Fluphenazine","IUPAC Name":"2-(4-{3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol","Molecular Formula":"C22H26F3N3OS","SMILES":"OCCN1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(C=C23)C(F)(F)F)CC1","InChI":"InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2","InChIKey":"PLDUPXSUYLZYBN-UHFFFAOYSA-N","Average Mass":437.53,"Monoisotopic Mass":437.17487}
{"CAS":"7647-19-0","Substance Name":"Pentafluorophosphorane","IUPAC Name":"Pentafluoro-lambda~5~-phosphane","Molecular Formula":"F5P","SMILES":"FP(F)(F)(F)F","InChI":"InChI=1S/F5P/c1-6(2,3,4)5","InChIKey":"OBCUTHMOOONNBS-UHFFFAOYSA-N","Average Mass":125.96578,"Monoisotopic Mass":125.96578}
{"CAS":"1798-60-3","Substance Name":"(R)-Phenylacetylcarbinol","IUPAC Name":"(1R)-1-Hydroxy-1-phenylpropan-2-one","Molecular Formula":"C9H10O2","SMILES":"CC(=O)[C@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m0/s1","InChIKey":"ZBFFNPODXBJBPW-VIFPVBQESA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"778546-51-3","Substance Name":"A 77636","IUPAC Name":"(1R,3S)-3-(Adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-2-benzopyran-5,6-diol","Molecular Formula":"C20H27NO3","SMILES":"NC[C@@H]1O[C@@H](CC2=C1C=CC(O)=C2O)C12CC3CC(CC(C3)C1)C2","InChI":"InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1","InChIKey":"QLJOSZATCBCBDR-DFKUFRTHSA-N","Average Mass":329.44,"Monoisotopic Mass":329.19909}
{"CAS":"497-25-6","Substance Name":"2-Oxazolidinone","IUPAC Name":"1,3-Oxazolidin-2-one","Molecular Formula":"C3H5NO2","SMILES":"O=C1NCCO1","InChI":"InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)","InChIKey":"IZXIZTKNFFYFOF-UHFFFAOYSA-N","Average Mass":87.078,"Monoisotopic Mass":87.03203}
{"CAS":"56265-06-6","Substance Name":"Arginine PCA","IUPAC Name":"5-Oxo-L-proline--L-arginine (1/1)","Molecular Formula":"C11H21N5O5","SMILES":"OC(=O)[C@@H]1CCC(=O)N1.N[C@@H](CCCNC(N)=N)C(O)=O","InChI":"InChI=1S/C6H14N4O2.C5H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3(6-4)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2H2,(H,6,7)(H,8,9)/t4-;3-/m00/s1","InChIKey":"UYCAGRPOUWSBIQ-WOYAITHZSA-N","Average Mass":303.319,"Monoisotopic Mass":303.15427}
{"CAS":"169590-41-4","Substance Name":"Deracoxib","IUPAC Name":"4-[3-(Difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide","Molecular Formula":"C17H14F3N3O3S","SMILES":"COC1=C(F)C=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)F","InChI":"InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)","InChIKey":"WAZQAZKAZLXFMK-UHFFFAOYSA-N","Average Mass":397.37,"Monoisotopic Mass":397.0708}
{"CAS":"NOCAS_862571","Substance Name":"3-(Cyclopentyloxy)estra-1(10),2,4-triene-16,17-diol","IUPAC Name":"3-(Cyclopentyloxy)estra-1(10),2,4-triene-16,17-diol","Molecular Formula":"C23H32O3","SMILES":"CC12CCC3C(CCC4=CC(OC5CCCC5)=CC=C34)C1CC(O)C2O","InChI":"InChI=1/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3","InChIKey":"ODYKCPYPRCJXLY-UHFFFAOYSA-N","Average Mass":356.506,"Monoisotopic Mass":356.23514}
{"CAS":"2497-07-6","Substance Name":"Oxydisulfoton","IUPAC Name":"S-[2-(Ethanesulfinyl)ethyl] O,O-diethyl phosphorodithioate","Molecular Formula":"C8H19O3PS3","SMILES":"CCOP(=S)(OCC)SCCS(=O)CC","InChI":"InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3","InChIKey":"UPUGLJYNCXXUQV-UHFFFAOYSA-N","Average Mass":290.39,"Monoisotopic Mass":290.02339}
{"CAS":"NOCAS_869727","Substance Name":"4-{4-[(4-Chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid","IUPAC Name":"4-{4-[(4-Chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid","Molecular Formula":"C21H25ClN2O3","SMILES":"OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1","InChI":"InChI=1/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)","InChIKey":"YWGDOWXRIALTES-UHFFFAOYSA-N","Average Mass":388.89,"Monoisotopic Mass":388.15537}
{"CAS":"62350-94-1","Substance Name":"Hypholomine B","Molecular Formula":"C26H18O10","SMILES":"OC1=CC(=O)OC(=C1)[C@@H]1[C@H](OC2=C1C(=O)OC(\\C=C\\C1=CC=C(O)C(O)=C1)=C2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C26H18O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,23,25,27-31H/b4-1+/t23-,25+/m0/s1","InChIKey":"CGMQDMKDINCGOB-NJYVMNEESA-N","Average Mass":490.42,"Monoisotopic Mass":490.09}
{"CAS":"650-51-1","Substance Name":"Sodium trichloroacetate","IUPAC Name":"Sodium trichloroacetate","Molecular Formula":"C2Cl3NaO2","SMILES":"[Na+].[O-]C(=O)C(Cl)(Cl)Cl","InChI":"InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1","InChIKey":"SAQSTQBVENFSKT-UHFFFAOYSA-M","Average Mass":185.36,"Monoisotopic Mass":183.88616}
{"CAS":"594-36-5","Substance Name":"Butane, 2-chloro-2-methyl-","IUPAC Name":"2-Chloro-2-methylbutane","Molecular Formula":"C5H11Cl","SMILES":"CCC(C)(C)Cl","InChI":"InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3","InChIKey":"CRNIHJHMEQZAAS-UHFFFAOYSA-N","Average Mass":106.59,"Monoisotopic Mass":106.05493}
{"CAS":"481-53-8","Substance Name":"Tangeretin","IUPAC Name":"5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C20H20O7","SMILES":"COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC","InChI":"InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3","InChIKey":"ULSUXBXHSYSGDT-UHFFFAOYSA-N","Average Mass":372.373,"Monoisotopic Mass":372.1209}
{"CAS":"29462-18-8","Substance Name":"Bentazepam","IUPAC Name":"5-Phenyl-1,3,6,7,8,9-hexahydro-2H-[1]benzothieno[2,3-e][1,4]diazepin-2-one","Molecular Formula":"C17H16N2OS","SMILES":"O=C1CN=C(C2=C(N1)SC1=C2CCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)","InChIKey":"AIZFEOPQVZBNGH-UHFFFAOYSA-N","Average Mass":296.39,"Monoisotopic Mass":296.09833}
{"CAS":"526-99-8","Substance Name":"Mucic acid","IUPAC Name":"D-Galactaric acid","Molecular Formula":"C6H10O8","SMILES":"O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O","InChI":"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-","InChIKey":"DSLZVSRJTYRBFB-DUHBMQHGSA-N","Average Mass":210.138,"Monoisotopic Mass":210.03757}
{"CAS":"7360-53-4","Substance Name":"Aluminum triformate","IUPAC Name":"Aluminium triformate","Molecular Formula":"C3H3AlO6","SMILES":"[Al+3].[O-]C=O.[O-]C=O.[O-]C=O","InChI":"InChI=1S/3CH2O2.Al/c3*2-1-3;/h3*1H,(H,2,3);/q;;;+3/p-3","InChIKey":"MJWPFSQVORELDX-UHFFFAOYSA-K","Average Mass":162.033,"Monoisotopic Mass":161.9745}
{"CAS":"12067-46-8","Substance Name":"Tungsten selenide (WSe2)","IUPAC Name":"Bis(selenido)tungsten","Molecular Formula":"Se2W","SMILES":"[Se]=[W]=[Se]","InChI":"InChI=1S/2Se.W","InChIKey":"ROUIDRHELGULJS-UHFFFAOYSA-N","Average Mass":341.78,"Monoisotopic Mass":343.78397}
{"CAS":"13408-63-4","Substance Name":"Ferrocyanide","Molecular Formula":"C6FeN6","SMILES":"[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N","InChI":"InChI=1S/6CN.Fe/c6*1-2;/q6*-1;+2","InChIKey":"UETZVSHORCDDTH-UHFFFAOYSA-N","Average Mass":211.955,"Monoisotopic Mass":211.95557}
{"CAS":"301-02-0","Substance Name":"(9Z)-Octadec-9-enamide","IUPAC Name":"(9Z)-Octadec-9-enamide","Molecular Formula":"C18H35NO","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(N)=O","InChI":"InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-","InChIKey":"FATBGEAMYMYZAF-KTKRTIGZSA-N","Average Mass":281.484,"Monoisotopic Mass":281.27186}
{"CAS":"127-48-0","Substance Name":"Trimethadione","IUPAC Name":"3,5,5-Trimethyl-1,3-oxazolidine-2,4-dione","Molecular Formula":"C6H9NO3","SMILES":"CN1C(=O)OC(C)(C)C1=O","InChI":"InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3","InChIKey":"IRYJRGCIQBGHIV-UHFFFAOYSA-N","Average Mass":143.142,"Monoisotopic Mass":143.05824}
{"CAS":"540-10-3","Substance Name":"Palmityl palmitate","IUPAC Name":"Hexadecyl hexadecanoate","Molecular Formula":"C32H64O2","SMILES":"CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC","InChI":"InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3","InChIKey":"PXDJXZJSCPSGGI-UHFFFAOYSA-N","Average Mass":480.862,"Monoisotopic Mass":480.49063}
{"CAS":"53003-10-4","Substance Name":"Salinomycin","IUPAC Name":"(2R)-2-{(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5~7~.3~5~]pentadec-13-en-9-yl}-\n3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl}butanoic acid","Molecular Formula":"C42H70O11","SMILES":"CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)[C@H]3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C(O)=O","InChI":"InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1","InChIKey":"KQXDHUJYNAXLNZ-XQSDOZFQSA-N","Average Mass":751.011,"Monoisotopic Mass":750.49181}
{"CAS":"102-28-3","Substance Name":"3-Aminoacetanilide","IUPAC Name":"N-(3-Aminophenyl)acetamide","Molecular Formula":"C8H10N2O","SMILES":"CC(=O)NC1=CC=CC(N)=C1","InChI":"InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,9H2,1H3,(H,10,11)","InChIKey":"PEMGGJDINLGTON-UHFFFAOYSA-N","Average Mass":150.181,"Monoisotopic Mass":150.07931}
{"CAS":"54160-31-5","Substance Name":"1-[4,4-di(thiophen-2-yl)but-3-en-2-yl]piperidine","IUPAC Name":"1-[4,4-Di(thiophen-2-yl)but-3-en-2-yl]piperidine","Molecular Formula":"C17H21NS2","SMILES":"CC(C=C(C1=CC=CS1)C1=CC=CS1)N1CCCCC1","InChI":"InChI=1/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3","InChIKey":"FQRWJLVMJCKSME-UHFFFAOYSA-N","Average Mass":303.48,"Monoisotopic Mass":303.11154}
{"CAS":"850032-67-6","Substance Name":"N-Ethyl-5-methoxy-N-propyl-1H-indole-3-ethanamine","Molecular Formula":"C16H24N2O","SMILES":"CCCN(CC)CCC1=CNC2=CC=C(OC)C=C12","InChI":"InChI=1S/C16H24N2O/c1-4-9-18(5-2)10-8-13-12-17-16-7-6-14(19-3)11-15(13)16/h6-7,11-12,17H,4-5,8-10H2,1-3H3","InChIKey":"OQHFIOKNGNJPPF-UHFFFAOYSA-N","Average Mass":260.381,"Monoisotopic Mass":260.18886}
{"CAS":"9002-72-6","Substance Name":"Growth hormone"}
{"CAS":"185428-18-6","Substance Name":"Rivoglitazone","IUPAC Name":"5-({4-[(6-Methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione","Molecular Formula":"C20H19N3O4S","SMILES":"COC1=CC=C2N=C(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)N(C)C2=C1","InChI":"InChI=1/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)","InChIKey":"XMSXOLDPMGMWTH-UHFFFAOYSA-N","Average Mass":397.45,"Monoisotopic Mass":397.10963}
{"CAS":"1314-34-7","Substance Name":"Vanadium trioxide","IUPAC Name":"mu-Oxido[bis(oxido)]divanadium","Molecular Formula":"O3V2","SMILES":"O=[V]O[V]=O","InChI":"InChI=1S/3O.2V","InChIKey":"KFAFTZQGYMGWLU-UHFFFAOYSA-N","Average Mass":149.88,"Monoisotopic Mass":149.87266}
{"CAS":"1082-88-8","Substance Name":"3,4,5-Trimethoxyamphetamine","IUPAC Name":"1-(3,4,5-Trimethoxyphenyl)propan-2-amine","Molecular Formula":"C12H19NO3","SMILES":"COC1=CC(CC(C)N)=CC(OC)=C1OC","InChI":"InChI=1/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3","InChIKey":"WGTASENVNYJZBK-UHFFFAOYSA-N","Average Mass":225.288,"Monoisotopic Mass":225.13649}
{"CAS":"52589-11-4","Substance Name":"Phellamurin","IUPAC Name":"(2R,3R)-3,5-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C26H30O11","SMILES":"CC(C)=CCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(O)C2=C1O[C@@H]([C@@H](O)C2=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1","InChIKey":"GRDZTDZJQRPNCN-YIANMRPHSA-N","Average Mass":518.515,"Monoisotopic Mass":518.17881}
{"CAS":"543-81-7","Substance Name":"Beryllium acetate","IUPAC Name":"Beryllium diacetate","Molecular Formula":"C4H6BeO4","SMILES":"[Be++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Be/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"YUOUKRIPFJKDJY-UHFFFAOYSA-L","Average Mass":127.1,"Monoisotopic Mass":127.03879}
{"CAS":"60917-67-1","Substance Name":"5-Bromo-2,4-dimethoxy-alpha-methyl-benzeneethanamine","IUPAC Name":"1-(5-Bromo-2,4-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C11H16BrNO2","SMILES":"COC1=CC(OC)=C(Br)C=C1CC(C)N","InChI":"InChI=1/C11H16BrNO2/c1-7(13)4-8-5-9(12)11(15-3)6-10(8)14-2/h5-7H,4,13H2,1-3H3","InChIKey":"YFSLPSITQIUFQK-UHFFFAOYSA-N","Average Mass":274.158,"Monoisotopic Mass":273.03644}
{"CAS":"90101-16-9","Substance Name":"Droxicam","IUPAC Name":"5-Methyl-3-(pyridin-2-yl)-2H-6lambda~6~-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4,6,6(3H,5H)-tetrone","Molecular Formula":"C16H11N3O5S","SMILES":"CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O","InChI":"InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3","InChIKey":"OEHFRZLKGRKFAS-UHFFFAOYSA-N","Average Mass":357.34,"Monoisotopic Mass":357.04194}
{"CAS":"7440-08-6","Substance Name":"Polonium","IUPAC Name":"Polonium","Molecular Formula":"Po","SMILES":"[Po]","InChI":"InChI=1S/Po","InChIKey":"HZEBHPIOVYHPMT-UHFFFAOYSA-N","Average Mass":209,"Monoisotopic Mass":209}
{"CAS":"83200-10-6","Substance Name":"2-(3-((m-Methoxyphenethyl)methylamino)propyl)-2-(m-methoxyphenyl)tetradecanenitrile","IUPAC Name":"2-(3-Methoxyphenyl)-2-(3-{[2-(3-methoxyphenyl)ethyl](methyl)amino}propyl)tetradecanenitrile","Molecular Formula":"C34H52N2O2","SMILES":"CCCCCCCCCCCCC(CCCN(C)CCC1=CC=CC(OC)=C1)(C#N)C1=CC=CC(OC)=C1","InChI":"InChI=1/C34H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3","InChIKey":"PHFDAOXXIZOUIX-UHFFFAOYSA-N","Average Mass":520.802,"Monoisotopic Mass":520.40288}
{"CAS":"1124-33-0","Substance Name":"4-Nitropyridine-1-oxide","IUPAC Name":"4-Nitro-1-oxo-1lambda~5~-pyridine","Molecular Formula":"C5H4N2O3","SMILES":"[O-][N+](=O)C1=CC=[N+]([O-])C=C1","InChI":"InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H","InChIKey":"RXKNNAKAVAHBNK-UHFFFAOYSA-N","Average Mass":140.098,"Monoisotopic Mass":140.02219}
{"CAS":"64855-91-0","Substance Name":"Arginine pyroglutamate","IUPAC Name":"N~5~-(Diaminomethylidene)-L-ornithine--5-oxoproline (1/1)","Molecular Formula":"C11H21N5O5","SMILES":"OC(=O)C1CCC(=O)N1.N[C@@H](CCCN=C(N)N)C(O)=O","InChI":"InChI=1S/C6H14N4O2.C5H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3(6-4)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2H2,(H,6,7)(H,8,9)/t4-;/m0./s1","InChIKey":"UYCAGRPOUWSBIQ-WCCKRBBISA-N","Average Mass":303.319,"Monoisotopic Mass":303.15427}
{"CAS":"1345-25-1","Substance Name":"Ferrous oxide","IUPAC Name":"Iron(2+) oxide","Molecular Formula":"FeO","SMILES":"[O--].[Fe++]","InChI":"InChI=1S/Fe.O/q+2;-2","InChIKey":"VBMVTYDPPZVILR-UHFFFAOYSA-N","Average Mass":71.844,"Monoisotopic Mass":71.92985}
{"CAS":"12279-09-3","Substance Name":"Di-mu-chlorotetrakis[(1,2-nu)-cyclooctene]dirhodium","Molecular Formula":"C32H56Cl2Rh2","SMILES":"Cl[Rh].Cl[Rh].C1CCC\\C=C/CC1.C1CCC\\C=C/CC1.C1CCC\\C=C/CC1.C1CCC\\C=C/CC1","Average Mass":717.51,"Monoisotopic Mass":716.18691}
{"CAS":"1146963-51-0","Substance Name":"N-(2,4-Dimethylphenyl)-2,2,2-trifluoro-N'-[(3-methoxyphenyl)methylene]acetohydrazide","Molecular Formula":"C18H17F3N2O2","SMILES":"COC1=CC(C=NN(C(=O)C(F)(F)F)C2=C(C)C=C(C)C=C2)=CC=C1","InChI":"InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3","InChIKey":"HYMZAYGFKNNHDN-UHFFFAOYSA-N","Average Mass":350.341,"Monoisotopic Mass":350.12421}
{"CAS":"1233389-51-9","Substance Name":"Surotomycin","IUPAC Name":"N-[(2E)-3-(4-Pentylphenyl)but-2-enoyl]-L-tryptophyl-D-asparaginyl-N-[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-y\nl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-L-alpha-asparagine","Molecular Formula":"C77H101N17O26","SMILES":"CCCCCC1=CC=C(C=C1)C(\\C)=C\\C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O","InChI":"InChI=1S/C77H101N17O26/c1-6-7-8-14-41-20-22-42(23-21-41)37(2)25-58(98)86-49(27-43-33-81-47-18-12-10-15-44(43)47)71(113)89-50(29-57(80)97)72(114)91-53(32-64(107)108)73(115)94-66-40(5)120-77(119)54(28-56(96)45-16-9-11-17-46(45)79)92-76(118)65(38(3)26-61(101)102)93-74(116)55(36-95)87-60(100)34-82-68(110)51(30-62(103)104)88-67(109)39(4)84-70(112)52(31-63(105)106)90-69(111)48(19-13-24-78)85-59(99)35-83-75(66)117/h9-12,15-18,20-23,25,33,38-40,48-55,65-66,81,95H,6-8,13-14,19,24,26-32,34-36,78-79H2,1-5H3,(H2,80,97)(H,82,110)(H,83,117)(H,84,112)(H,85,99)(H,86,98)(H,87,100)(H,88,109)(H,89,113)(H,90,111)(H,91,114)(H,92,118)(H,93,116)(H,94,115)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/b37-25+/t38-,39-,40-,48+,49+,50-,51+,52+,53+,54+,55-,65+,66+/m1/s1","InChIKey":"DYNMYYRPPFVAKR-CWXHRMTKSA-N","Average Mass":1680.748,"Monoisotopic Mass":1679.71037}
{"CAS":"3033-23-6","Substance Name":"(2S,4R)-4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran","IUPAC Name":"(2S,4R)-4-Methyl-2-(2-methylprop-1-en-1-yl)oxane","Molecular Formula":"C10H18O","SMILES":"C[C@@H]1CCO[C@@H](C1)C=C(C)C","InChI":"InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m1/s1","InChIKey":"CZCBTSFUTPZVKJ-NXEZZACHSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"110657-98-2","Substance Name":"Lipoxin A5","IUPAC Name":"(5S,6S,15S)-5,6,15-Trihydroxyicosa-7,9,11,13,17-pentaenoic acid","Molecular Formula":"C20H30O5","SMILES":"CCC=CC[C@H](O)C=CC=CC=CC=C[C@H](O)[C@@H](O)CCCC(O)=O","InChI":"InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/t17-,18-,19-/m0/s1","InChIKey":"ZZMKOZNTEJVKRY-FHWLQOOXSA-N","Average Mass":350.455,"Monoisotopic Mass":350.20932}
{"CAS":"91618-36-9","Substance Name":"Ibafloxacine","IUPAC Name":"9-Fluoro-5,8-dimethyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid","Molecular Formula":"C15H14FNO3","SMILES":"CC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O","InChI":"InChI=1S/C15H14FNO3/c1-7-3-4-9-8(2)12(16)5-10-13(9)17(7)6-11(14(10)18)15(19)20/h5-7H,3-4H2,1-2H3,(H,19,20)","InChIKey":"DXKRGNXUIRKXNR-UHFFFAOYSA-N","Average Mass":275.279,"Monoisotopic Mass":275.09577}
{"CAS":"7440-64-4","Substance Name":"Ytterbium","IUPAC Name":"Ytterbium","Molecular Formula":"Yb","SMILES":"[Yb]","InChI":"InChI=1S/Yb","InChIKey":"NAWDYIZEMPQZHO-UHFFFAOYSA-N","Average Mass":173.054,"Monoisotopic Mass":173.93887}
{"CAS":"487-54-7","Substance Name":"Salicylurate","IUPAC Name":"N-(2-Hydroxybenzoyl)glycine","Molecular Formula":"C9H9NO4","SMILES":"OC(=O)CNC(=O)C1=CC=CC=C1O","InChI":"InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)","InChIKey":"ONJSZLXSECQROL-UHFFFAOYSA-N","Average Mass":195.174,"Monoisotopic Mass":195.05316}
{"CAS":"1134155-01-3","Substance Name":"(-)-Versicolamide B","Molecular Formula":"C26H29N3O4","SMILES":"[H][C@@]12C[C@@]34CCCN3C(=O)C1(C[C@@]1(C(=O)NC3=C5C=CC(C)(C)OC5=CC=C13)C2(C)C)NC4=O","InChI":"InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)28-26)9-5-11-29(24)21(26)32/h6-8,10,17H,5,9,11-13H2,1-4H3,(H,27,31)(H,28,30)/t17-,24+,25+,26?/m0/s1","InChIKey":"RNWRZMCJFWSZOX-VHMRFRAHSA-N","Average Mass":447.535,"Monoisotopic Mass":447.21581}
{"CAS":"362-66-3","Substance Name":"Stearoyl-coenzyme A","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} octadecanethioate (non-preferred name)","Molecular Formula":"C39H70N7O17P3S","SMILES":"CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N","InChI":"InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1","InChIKey":"SIARJEKBADXQJG-LFZQUHGESA-N","Average Mass":1034,"Monoisotopic Mass":1033.37618}
{"CAS":"14901-63-4","Substance Name":"Phosphite","IUPAC Name":"Phosphite","Molecular Formula":"O3P","SMILES":"[O-]P([O-])[O-]","InChI":"InChI=1S/O3P/c1-4(2)3/q-3","InChIKey":"AQSJGOWTSHOLKH-UHFFFAOYSA-N","Average Mass":78.972,"Monoisotopic Mass":78.96015}
{"CAS":"16773-42-5","Substance Name":"Ornidazole","IUPAC Name":"1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol","Molecular Formula":"C7H10ClN3O3","SMILES":"CC1=NC=C(N1CC(O)CCl)[N+]([O-])=O","InChI":"InChI=1/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3","InChIKey":"IPWKIXLWTCNBKN-UHFFFAOYSA-N","Average Mass":219.63,"Monoisotopic Mass":219.04107}
{"CAS":"38184-76-8","Substance Name":"Viscumamide","Molecular Formula":"C30H55N5O5","SMILES":"[H]N1[C@H](CC(C)C)C(=O)N([H])[C@]([H])([C@@H](C)CC)C(=O)N([H])[C@H](CC(C)C)C(=O)N([H])[C@]([H])([C@@H](C)CC)C(=O)N([H])[C@H](CC(C)C)C1=O","InChI":"InChI=1S/C30H55N5O5/c1-11-19(9)24-29(39)32-21(13-16(3)4)26(36)31-22(14-17(5)6)27(37)34-25(20(10)12-2)30(40)33-23(15-18(7)8)28(38)35-24/h16-25H,11-15H2,1-10H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19-,20-,21+,22+,23+,24+,25+/m0/s1","InChIKey":"KACXIDDXMHJUSH-WMGPRAJVSA-N","Average Mass":565.8,"Monoisotopic Mass":565.42032}
{"CAS":"1317-35-7","Substance Name":"Manganese oxide (Mn3O4)"}
{"CAS":"3735-65-7","Substance Name":"N-tert-Butyl-N,2-dimethylbut-3-yn-2-amine","IUPAC Name":"N-tert-Butyl-N,2-dimethylbut-3-yn-2-amine","Molecular Formula":"C10H19N","SMILES":"CN(C(C)(C)C)C(C)(C)C#C","InChI":"InChI=1S/C10H19N/c1-8-10(5,6)11(7)9(2,3)4/h1H,2-7H3","InChIKey":"PAVORIOUUILGMQ-UHFFFAOYSA-N","Average Mass":153.269,"Monoisotopic Mass":153.15175}
{"CAS":"10389-73-8","Substance Name":"Clortermine","IUPAC Name":"1-(2-Chlorophenyl)-2-methylpropan-2-amine","Molecular Formula":"C10H14ClN","SMILES":"CC(C)(N)CC1=CC=CC=C1Cl","InChI":"InChI=1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3","InChIKey":"HXCXASJHZQXCKK-UHFFFAOYSA-N","Average Mass":183.68,"Monoisotopic Mass":183.08148}
{"CAS":"645-03-4","Substance Name":"Allolactose","IUPAC Name":"6-O-beta-D-Galactopyranosyl-D-glucopyranose","Molecular Formula":"C12H22O11","SMILES":"OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1","InChIKey":"DLRVVLDZNNYCBX-VDGMBKLFSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"115960-14-0","Substance Name":"Hidrosmin","IUPAC Name":"5-(2-Hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C30H36O16","SMILES":"COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2OCCO","InChI":"InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1","InChIKey":"XYFLWVOTXWXNAM-WTNNCJBMSA-N","Average Mass":652.602,"Monoisotopic Mass":652.20033}
{"CAS":"60805-12-1","Substance Name":"Tris(trifluoromethanesulfonyl)methane","IUPAC Name":"[Bis(trifluoromethanesulfonyl)methanesulfonyl](trifluoro)methane","Molecular Formula":"C4HF9O6S3","SMILES":"FC(F)(F)S(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C4HF9O6S3/c5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h1H","InChIKey":"MYIAPBDBTMDUDP-UHFFFAOYSA-N","Average Mass":412.21,"Monoisotopic Mass":411.87916}
{"CAS":"96-11-7","Substance Name":"Propane, 1,2,3-tribromo-","IUPAC Name":"1,2,3-Tribromopropane","Molecular Formula":"C3H5Br3","SMILES":"BrCC(Br)CBr","InChI":"InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2","InChIKey":"FHCLGDLYRUPKAM-UHFFFAOYSA-N","Average Mass":280.785,"Monoisotopic Mass":277.79414}
{"CAS":"267243-28-7","Substance Name":"Canertinib","IUPAC Name":"N-{4-(3-Chloro-4-fluoroanilino)-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide","Molecular Formula":"C24H25ClFN5O3","SMILES":"FC1=CC=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1Cl","InChI":"InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)","InChIKey":"OMZCMEYTWSXEPZ-UHFFFAOYSA-N","Average Mass":485.94,"Monoisotopic Mass":485.163}
{"CAS":"572-03-2","Substance Name":"Pomiferin","IUPAC Name":"3-(3,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one","Molecular Formula":"C25H24O6","SMILES":"CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC=C(C(=O)C2=C1O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3","InChIKey":"GHCZYXUOYFOXIP-UHFFFAOYSA-N","Average Mass":420.461,"Monoisotopic Mass":420.15729}
{"CAS":"154235-83-3","Substance Name":"Ampalex","IUPAC Name":"(Piperidin-1-yl)(quinoxalin-6-yl)methanone","Molecular Formula":"C14H15N3O","SMILES":"O=C(N1CCCCC1)C1=CC2=NC=CN=C2C=C1","InChI":"InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2","InChIKey":"ANDGGVOPIJEHOF-UHFFFAOYSA-N","Average Mass":241.294,"Monoisotopic Mass":241.12151}
{"CAS":"58-61-7","Substance Name":"Adenosine","IUPAC Name":"Adenosine","Molecular Formula":"C10H13N5O4","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","InChIKey":"OIRDTQYFTABQOQ-KQYNXXCUSA-N","Average Mass":267.245,"Monoisotopic Mass":267.09675}
{"CAS":"62-54-4","Substance Name":"Calcium acetate","IUPAC Name":"Calcium diacetate","Molecular Formula":"C4H6CaO4","SMILES":"[Ca++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"VSGNNIFQASZAOI-UHFFFAOYSA-L","Average Mass":158.166,"Monoisotopic Mass":157.9892}
{"CAS":"563-79-1","Substance Name":"2-Butene, 2,3-dimethyl-","IUPAC Name":"2,3-Dimethylbut-2-ene","Molecular Formula":"C6H12","SMILES":"CC(C)=C(C)C","InChI":"InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3","InChIKey":"WGLLSSPDPJPLOR-UHFFFAOYSA-N","Average Mass":84.162,"Monoisotopic Mass":84.0939}
{"CAS":"102-82-9","Substance Name":"Tributylamine","IUPAC Name":"N,N-Dibutylbutan-1-amine","Molecular Formula":"C12H27N","SMILES":"CCCCN(CCCC)CCCC","InChI":"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","InChIKey":"IMFACGCPASFAPR-UHFFFAOYSA-N","Average Mass":185.355,"Monoisotopic Mass":185.21435}
{"CAS":"174545-76-7","Substance Name":"Eleutherobin","IUPAC Name":"(1R,4aR,6S,7S,10R,11Z,12aS)-11-{[(2-O-Acetyl-beta-D-arabinopyranosyl)oxy]methyl}-10-methoxy-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,7,10,12a-octahydro-7,10-epoxybenzo[10]annulen-6-yl (2E)-3-(1-methyl-\n1H-imidazol-4-yl)prop-2-enoate","Molecular Formula":"C35H48N2O10","SMILES":"[H][C@@]12C[C@H](OC(=O)\\C=C\\C3=CN(C)C=N3)[C@@]3(C)O[C@](OC)(C=C3)\\C(CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3OC(C)=O)=C/[C@]1([H])[C@H](CC=C2C)C(C)C","InChI":"InChI=1S/C35H48N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h8-9,11-14,16,19-20,25-29,31-33,39,41H,10,15,17-18H2,1-7H3/b11-9+,23-14-/t25-,26+,27-,28-,29+,31-,32+,33-,34+,35-/m1/s1","InChIKey":"XOPYFXBZMVTEJF-PDACKIITSA-N","Average Mass":656.773,"Monoisotopic Mass":656.3309}
{"CAS":"41944-86-9","Substance Name":"Abscisic aldehyde","Molecular Formula":"C15H20O3","SMILES":"C\\C(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C=O","InChI":"InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1","InChIKey":"RIKWDZWVHUIUAM-KICRZJJPSA-N","Average Mass":248.322,"Monoisotopic Mass":248.14124}
{"CAS":"33342-05-1","Substance Name":"Gliquidone","IUPAC Name":"N-(Cyclohexylcarbamoyl)-4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]benzene-1-sulfonamide","Molecular Formula":"C27H33N3O6S","SMILES":"COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C(=O)C2(C)C","InChI":"InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)","InChIKey":"LLJFMFZYVVLQKT-UHFFFAOYSA-N","Average Mass":527.64,"Monoisotopic Mass":527.20901}
{"CAS":"12298-32-7","Substance Name":"azanium;triiodide","Molecular Formula":"H4I3N","SMILES":"[NH4+].I[I-]I","InChI":"InChI=1S/I3.H3N/c1-3-2;/h;1H3/q-1;/p+1","InChIKey":"ZAAKNRTWGPSIKF-UHFFFAOYSA-O","Average Mass":398.752,"Monoisotopic Mass":398.74778}
{"CAS":"20492-50-6","Substance Name":"Trioxobis(pyridine)chromium","IUPAC Name":"Tris(oxido)chromium--pyridine (1/2)","Molecular Formula":"C10H10CrN2O3","SMILES":"O=[Cr](=O)=O.C1=CC=NC=C1.C1=CC=NC=C1","InChI":"InChI=1S/2C5H5N.Cr.3O/c2*1-2-4-6-5-3-1;;;;/h2*1-5H;;;;","InChIKey":"NPRDHMWYZHSAHR-UHFFFAOYSA-N","Average Mass":258.197,"Monoisotopic Mass":258.00965}
{"CAS":"472-93-5","Substance Name":"gamma-Carotene","IUPAC Name":"beta,psi-Carotene","Molecular Formula":"C40H56","SMILES":"CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+","InChIKey":"HRQKOYFGHJYEFS-BXOLYSJBSA-N","Average Mass":536.888,"Monoisotopic Mass":536.4382}
{"CAS":"5466-77-3","Substance Name":"Octinoxate","IUPAC Name":"2-Ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate","Molecular Formula":"C18H26O3","SMILES":"CCCCC(CC)COC(=O)C=CC1=CC=C(OC)C=C1","InChI":"InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3","InChIKey":"YBGZDTIWKVFICR-UHFFFAOYSA-N","Average Mass":290.403,"Monoisotopic Mass":290.1882}
{"CAS":"554-52-9","Substance Name":"4-(2-Aminoethyl)-2-methoxyphenol","IUPAC Name":"4-(2-Aminoethyl)-2-methoxyphenol","Molecular Formula":"C9H13NO2","SMILES":"COC1=CC(CCN)=CC=C1O","InChI":"InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3","InChIKey":"DIVQKHQLANKJQO-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"1111-39-3","Substance Name":"Acetyldigitoxin","IUPAC Name":"3beta-{[3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-5beta,8alpha,9beta-card-20(22)-enolid\ne","Molecular Formula":"C43H66O14","SMILES":"[H][C@@]1(C[C@H](O)[C@H](O[C@@]2([H])C[C@H](O)[C@H](O[C@@]3([H])C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@@]3([H])[C@@]2([H])CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1","InChI":"InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1","InChIKey":"HPMZBILYSWLILX-FLMDJEMHSA-N","Average Mass":806.987,"Monoisotopic Mass":806.44526}
{"CAS":"2446159-54-0","Substance Name":"Ebymect","Molecular Formula":"C28H47Cl2N5O9","SMILES":"O.Cl.C[C@H](O)CO.CN(C)C(=N)NC(N)=N.CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1","InChI":"InChI=1S/C21H25ClO6.C4H11N5.C3H8O2.ClH.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-9(2)4(7)8-3(5)6;1-3(5)2-4;;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;1-2H3,(H5,5,6,7,8);3-5H,2H2,1H3;1H;1H2/t17-,18-,19+,20-,21+;;3-;;/m1.0../s1","InChIKey":"FRSHUOVOWUSWFQ-SOZVNENWSA-N","Average Mass":668.61,"Monoisotopic Mass":667.27508}
{"CAS":"8067-24-1","Substance Name":"Dihydroergotoxine mesylate"}
{"CAS":"14753-08-3","Substance Name":"2,5-Dimethoxy-p-cymene","IUPAC Name":"1,4-Dimethoxy-2-methyl-5-(propan-2-yl)benzene","Molecular Formula":"C12H18O2","SMILES":"COC1=CC(C(C)C)=C(OC)C=C1C","InChI":"InChI=1S/C12H18O2/c1-8(2)10-7-11(13-4)9(3)6-12(10)14-5/h6-8H,1-5H3","InChIKey":"VTRMVHBUTNPBTP-UHFFFAOYSA-N","Average Mass":194.274,"Monoisotopic Mass":194.13068}
{"CAS":"149882-10-0","Substance Name":"Lurtotecan","IUPAC Name":"(8S)-8-Ethyl-8-hydroxy-15-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-11H-[1,4]dioxino[2,3-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-9,12(8H,14H)-dione","Molecular Formula":"C28H30N4O6","SMILES":"CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C(CN4CCN(C)CC4)C4=CC5=C(OCCO5)C=C4N=C13)C2=O","InChI":"InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/t28-/m0/s1","InChIKey":"RVFGKBWWUQOIOU-NDEPHWFRSA-N","Average Mass":518.57,"Monoisotopic Mass":518.21654}
{"CAS":"496-00-4","Substance Name":"Dibrompropamidine","IUPAC Name":"4,4'-[Propane-1,3-diylbis(oxy)]bis(3-bromobenzene-1-carboximidamide)","Molecular Formula":"C17H18Br2N4O2","SMILES":"NC(=N)C1=CC(Br)=C(OCCCOC2=C(Br)C=C(C=C2)C(N)=N)C=C1","InChI":"InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)","InChIKey":"GMJFVGRUYJHMCO-UHFFFAOYSA-N","Average Mass":470.165,"Monoisotopic Mass":467.97965}
{"CAS":"605-34-5","Substance Name":"Scoulerine","IUPAC Name":"3,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,9-diol","Molecular Formula":"C19H21NO4","SMILES":"COC1=CC=C2CC3N(CCC4=CC(OC)=C(O)C=C34)CC2=C1O","InChI":"InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3","InChIKey":"KNWVMRVOBAFFMH-UHFFFAOYSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"61413-54-5","Substance Name":"4-(3-Cyclopentyloxy-4-methoxyphenyl)-2-pyrrolidone","IUPAC Name":"4-[3-(Cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one","Molecular Formula":"C16H21NO3","SMILES":"COC1=CC=C(C=C1OC1CCCC1)C1CNC(=O)C1","InChI":"InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)","InChIKey":"HJORMJIFDVBMOB-UHFFFAOYSA-N","Average Mass":275.348,"Monoisotopic Mass":275.15214}
{"CAS":"1062161-90-3","Substance Name":"WYE-687","IUPAC Name":"Methyl {4-[4-(morpholin-4-yl)-1-{1-[(pyridin-3-yl)methyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}carbamate","Molecular Formula":"C28H32N8O3","SMILES":"COC(=O)NC1=CC=C(C=C1)C1=NC2=C(C=NN2C2CCN(CC3=CN=CC=C3)CC2)C(=N1)N1CCOCC1","InChI":"InChI=1S/C28H32N8O3/c1-38-28(37)31-22-6-4-21(5-7-22)25-32-26(35-13-15-39-16-14-35)24-18-30-36(27(24)33-25)23-8-11-34(12-9-23)19-20-3-2-10-29-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H,31,37)","InChIKey":"VDOCQQKGPJENHJ-UHFFFAOYSA-N","Average Mass":528.617,"Monoisotopic Mass":528.25974}
{"CAS":"92175-57-0","Substance Name":"Kelatorphan","IUPAC Name":"N-[(2R)-2-Benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine","Molecular Formula":"C14H18N2O5","SMILES":"C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1","InChIKey":"OJCFZTVYDSKXNM-GXSJLCMTSA-N","Average Mass":294.307,"Monoisotopic Mass":294.12157}
{"CAS":"492-27-3","Substance Name":"4-Hydroxy-2-quinolinecarboxylic acid","IUPAC Name":"4-Hydroxyquinoline-2-carboxylic acid","Molecular Formula":"C10H7NO3","SMILES":"OC(=O)C1=NC2=C(C=CC=C2)C(O)=C1","InChI":"InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)","InChIKey":"HCZHHEIFKROPDY-UHFFFAOYSA-N","Average Mass":189.17,"Monoisotopic Mass":189.04259}
{"CAS":"172407-17-9","Substance Name":"3-{5-[(Dipropylamino)methyl]-1,2,4-oxadiazol-3-yl}-8-fluoro-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one","IUPAC Name":"3-{5-[(Dipropylamino)methyl]-1,2,4-oxadiazol-3-yl}-8-fluoro-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one","Molecular Formula":"C21H25FN6O2","SMILES":"CCCN(CCC)CC1=NC(=NO1)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1","InChI":"InChI=1S/C21H25FN6O2/c1-4-8-27(9-5-2)12-18-24-20(25-30-18)19-17-11-26(3)21(29)15-10-14(22)6-7-16(15)28(17)13-23-19/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3","InChIKey":"NOQIYRGMEFBZTI-UHFFFAOYSA-N","Average Mass":412.469,"Monoisotopic Mass":412.2023}
{"CAS":"3244-88-0","Substance Name":"C.I. Acid Violet 19","IUPAC Name":"Disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate","Molecular Formula":"C20H17N3Na2O9S3","SMILES":"[Na+].[Na+].CC1=C(N)C(=CC(=C1)C(C1=CC=C(N)C(=C1)S([O-])(=O)=O)=C1C=CC(=N)C(=C1)S(O)(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;;/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2","InChIKey":"RZUBARUFLYGOGC-UHFFFAOYSA-L","Average Mass":585.53,"Monoisotopic Mass":584.99223}
{"CAS":"1231-93-2","Substance Name":"Ethynodiol","IUPAC Name":"17alpha-19-Norpregn-4-en-20-yne-3beta,17-diol","Molecular Formula":"C20H28O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"JYILPERKVHXLNF-QMNUTNMBSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"13775-06-9","Substance Name":"Uranium fluoride (UF3)","IUPAC Name":"Uranium(3+) trifluoride","Molecular Formula":"F3U","SMILES":"F[U](F)F","InChI":"InChI=1S/3FH.U/h3*1H;/q;;;+3/p-3","InChIKey":"QKQVZMHSFHTREC-UHFFFAOYSA-K","Average Mass":295.02412,"Monoisotopic Mass":295.046}
{"CAS":"1443750-54-6","Substance Name":"Mercury zinc telluride"}
{"CAS":"3734-67-6","Substance Name":"C.I. Acid Red 1","IUPAC Name":"Disodium 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate","Molecular Formula":"C18H13N3Na2O8S2","SMILES":"[Na+].[Na+].CC(=O)NC1=CC(=CC2=C1C(O)=C(N=NC1=CC=CC=C1)C(=C2)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2","InChIKey":"WXLFIFHRGFOVCD-UHFFFAOYSA-L","Average Mass":509.41,"Monoisotopic Mass":508.99394}
{"CAS":"85-61-0","Substance Name":"Coenzyme A","IUPAC Name":"[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-pr\neferred name)","Molecular Formula":"C21H36N7O16P3S","SMILES":"CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS","InChI":"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1","InChIKey":"RGJOEKWQDUBAIZ-DRCCLKDXSA-N","Average Mass":767.53,"Monoisotopic Mass":767.11521}
{"CAS":"553-21-9","Substance Name":"Costunolide","Molecular Formula":"C15H20O2","SMILES":"[H][C@]12OC(=O)C(=C)[C@]1([H])CCC(C)=CCC\\C(C)=C\\2","InChI":"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1","InChIKey":"HRYLQFBHBWLLLL-AHNJNIBGSA-N","Average Mass":232.323,"Monoisotopic Mass":232.14633}
{"CAS":"79-93-6","Substance Name":"Phenaglycodol","IUPAC Name":"2-(4-Chlorophenyl)-3-methylbutane-2,3-diol","Molecular Formula":"C11H15ClO2","SMILES":"CC(C)(O)C(C)(O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3","InChIKey":"HTYIXCKSEQQCJO-UHFFFAOYSA-N","Average Mass":214.69,"Monoisotopic Mass":214.07606}
{"CAS":"79786-00-8","Substance Name":"Casuarictin","IUPAC Name":"(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,17,18,19,20,21,22-Dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-\nb][1,5]dioxacycloundecin-11-yl 3,4,5-trihydroxybenzoate","Molecular Formula":"C41H28O26","SMILES":"[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2","InChI":"InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1","InChIKey":"SWRFKGRMQVLMKA-JIZJWZDPSA-N","Average Mass":936.649,"Monoisotopic Mass":936.08688}
{"CAS":"37561-27-6","Substance Name":"Fenoverine","IUPAC Name":"2-{4-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(10H-phenothiazin-10-yl)ethan-1-one","Molecular Formula":"C26H25N3O3S","SMILES":"O=C(CN1CCN(CC2=CC=C3OCOC3=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2","InChIKey":"UBAJTZKNDCEGKL-UHFFFAOYSA-N","Average Mass":459.56,"Monoisotopic Mass":459.16166}
{"CAS":"30462-34-1","Substance Name":"Theaflavin monogallate A","IUPAC Name":"(2R,3R)-5,7-Dihydroxy-2-{3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate","Molecular Formula":"C36H28O16","SMILES":"O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1","InChIKey":"KMJPKUVSXFVQGZ-WQLSNUALSA-N","Average Mass":716.604,"Monoisotopic Mass":716.13774}
{"CAS":"95-93-2","Substance Name":"1,2,4,5-Tetramethylbenzene","IUPAC Name":"1,2,4,5-Tetramethylbenzene","Molecular Formula":"C10H14","SMILES":"CC1=CC(C)=C(C)C=C1C","InChI":"InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3","InChIKey":"SQNZJJAZBFDUTD-UHFFFAOYSA-N","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"67165-56-4","Substance Name":"4-(3,4-Dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline","IUPAC Name":"4-(3,4-Dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline","Molecular Formula":"C17H17Cl2NO","SMILES":"COC1=CC2=C(C=C1)C(CN(C)C2)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3","InChIKey":"ZJDCGVDEEHWEIG-UHFFFAOYSA-N","Average Mass":322.23,"Monoisotopic Mass":321.06872}
{"CAS":"NOCAS_1027106","Substance Name":"Sodium Chloride Symporter Inhibitors"}
{"CAS":"109260-82-4","Substance Name":"Lapyrium","IUPAC Name":"1-(2-{[2-(Dodecanoyloxy)ethyl]amino}-2-oxoethyl)pyridin-1-ium","Molecular Formula":"C21H35N2O3","SMILES":"CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1","InChI":"InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1","InChIKey":"UGJWZYARKOFRDB-UHFFFAOYSA-O","Average Mass":363.521,"Monoisotopic Mass":363.26422}
{"CAS":"28913-23-7","Substance Name":"Turisteron","IUPAC Name":"17-Hydroxy-17alpha-19-norpregna-1,3,5(10)-trien-20-yn-3-yl propane-2-sulfonate","Molecular Formula":"C23H30O4S","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(=O)(=O)C(C)C)C=C3","InChI":"InChI=1S/C23H30O4S/c1-5-23(24)13-11-21-20-8-6-16-14-17(27-28(25,26)15(2)3)7-9-18(16)19(20)10-12-22(21,23)4/h1,7,9,14-15,19-21,24H,6,8,10-13H2,2-4H3/t19-,20-,21+,22+,23+/m1/s1","InChIKey":"KPEUDULLQDHKAZ-VROINQGHSA-N","Average Mass":402.55,"Monoisotopic Mass":402.18648}
{"CAS":"10048-13-2","Substance Name":"Sterigmatocystin","IUPAC Name":"8-Hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one","Molecular Formula":"C18H12O6","SMILES":"COC1=C2C(=O)C3=C(O)C=CC=C3OC2=C2C3C=COC3OC2=C1","InChI":"InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3","InChIKey":"UTSVPXMQSFGQTM-UHFFFAOYSA-N","Average Mass":324.288,"Monoisotopic Mass":324.06339}
{"CAS":"57-63-6","Substance Name":"17alpha-Ethinylestradiol","IUPAC Name":"17alpha-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol","Molecular Formula":"C20H24O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1","InChIKey":"BFPYWIDHMRZLRN-SLHNCBLASA-N","Average Mass":296.41,"Monoisotopic Mass":296.17763}
{"CAS":"NOCAS_860035","Substance Name":"2-Hydroxyethyl 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate","IUPAC Name":"2-Hydroxyethyl 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate","Molecular Formula":"C35H58O6","SMILES":"CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1","InChI":"InChI=1/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3","InChIKey":"AOBORMOPSGHCAX-UHFFFAOYSA-N","Average Mass":574.843,"Monoisotopic Mass":574.42334}
{"CAS":"53716-49-7","Substance Name":"Carprofen","IUPAC Name":"2-(6-Chloro-9H-carbazol-2-yl)propanoic acid","Molecular Formula":"C15H12ClNO2","SMILES":"CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1","InChI":"InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)","InChIKey":"PUXBGTOOZJQSKH-UHFFFAOYSA-N","Average Mass":273.72,"Monoisotopic Mass":273.05566}
{"CAS":"1312-45-4","Substance Name":"Indium telluride (In2Te3)","IUPAC Name":"Indium telluride (2/3)","Molecular Formula":"In2Te3","SMILES":"[In+3].[In+3].[Te--].[Te--].[Te--]","InChI":"InChI=1S/2In.3Te/q2*+3;3*-2","InChIKey":"FQMXKOUOODNYGK-UHFFFAOYSA-N","Average Mass":612.44,"Monoisotopic Mass":619.52643}
{"CAS":"34161-24-5","Substance Name":"Fipexide","IUPAC Name":"1-{4-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-2-(4-chlorophenoxy)ethan-1-one","Molecular Formula":"C20H21ClN2O4","SMILES":"ClC1=CC=C(OCC(=O)N2CCN(CC3=CC4=C(OCO4)C=C3)CC2)C=C1","InChI":"InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2","InChIKey":"BFUJHVVEMMWLHC-UHFFFAOYSA-N","Average Mass":388.85,"Monoisotopic Mass":388.11899}
{"CAS":"22839-47-0","Substance Name":"Aspartame","IUPAC Name":"Methyl L-alpha-aspartyl-L-phenylalaninate","Molecular Formula":"C14H18N2O5","SMILES":"COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O","InChI":"InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1","InChIKey":"IAOZJIPTCAWIRG-QWRGUYRKSA-N","Average Mass":294.307,"Monoisotopic Mass":294.12157}
{"CAS":"59110-35-9","Substance Name":"(2-(4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)phenyl) ethyl)carbamic acid methyl ester","IUPAC Name":"Methyl [2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethyl]carbamate","Molecular Formula":"C16H26N2O4","SMILES":"COC(=O)NCCC1=CC=C(OCC(O)CNC(C)C)C=C1","InChI":"InChI=1/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)","InChIKey":"UGENBJKPPGFFAT-UHFFFAOYSA-N","Average Mass":310.394,"Monoisotopic Mass":310.18926}
{"CAS":"57193-14-3","Substance Name":"Desacetylmetipranolol","IUPAC Name":"4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenol","Molecular Formula":"C15H25NO3","SMILES":"CC(C)NCC(O)COC1=CC(C)=C(O)C(C)=C1C","InChI":"InChI=1/C15H25NO3/c1-9(2)16-7-13(17)8-19-14-6-10(3)15(18)12(5)11(14)4/h6,9,13,16-18H,7-8H2,1-5H3","InChIKey":"HHMMIZFWFLNZEU-UHFFFAOYSA-N","Average Mass":267.369,"Monoisotopic Mass":267.18344}
{"CAS":"1401028-24-7","Substance Name":"Oliceridine","Molecular Formula":"C22H30N2O2S","SMILES":"COC1=C(CNCC[C@]2(CCOC3(CCCC3)C2)C2=NC=CC=C2)SC=C1","InChI":"InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1","InChIKey":"DMNOVGJWPASQDL-OAQYLSRUSA-N","Average Mass":386.55,"Monoisotopic Mass":386.2028}
{"CAS":"97-99-4","Substance Name":"Tetrahydrofurfuryl alcohol","IUPAC Name":"(Oxolan-2-yl)methanol","Molecular Formula":"C5H10O2","SMILES":"OCC1CCCO1","InChI":"InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2","InChIKey":"BSYVTEYKTMYBMK-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"5550-12-9","Substance Name":"Disodium guanylate","IUPAC Name":"Disodium 5'-O-phosphonatoguanosine","Molecular Formula":"C10H12N5Na2O8P","SMILES":"[Na+].[Na+].NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N1","InChI":"InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1","InChIKey":"PVBRXXAAPNGWGE-LGVAUZIVSA-L","Average Mass":407.186,"Monoisotopic Mass":407.02189}
{"CAS":"78541-97-6","Substance Name":"Piquindone","IUPAC Name":"(4aS,8aS)-3-Ethyl-2,6-dimethyl-1,4a,5,6,7,8,8a,9-octahydro-4H-pyrrolo[2,3-g]isoquinolin-4-one","Molecular Formula":"C15H22N2O","SMILES":"[H][C@@]12CCN(C)C[C@@]1([H])C(=O)C1=C(C2)NC(C)=C1CC","InChI":"InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1","InChIKey":"PVZMYDPRVUCJKV-CMPLNLGQSA-N","Average Mass":246.354,"Monoisotopic Mass":246.17321}
{"CAS":"67-42-5","Substance Name":"Egtazic Acid","IUPAC Name":"3,12-Bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecane-1,14-dioic acid","Molecular Formula":"C14H24N2O10","SMILES":"OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O","InChI":"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","InChIKey":"DEFVIWRASFVYLL-UHFFFAOYSA-N","Average Mass":380.35,"Monoisotopic Mass":380.1431}
{"CAS":"55837-27-9","Substance Name":"Piretanide","IUPAC Name":"4-Phenoxy-3-(pyrrolidin-1-yl)-5-sulfamoylbenzoic acid","Molecular Formula":"C17H18N2O5S","SMILES":"NS(=O)(=O)C1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)N1CCCC1","InChI":"InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)","InChIKey":"UJEWTUDSLQGTOA-UHFFFAOYSA-N","Average Mass":362.4,"Monoisotopic Mass":362.09364}
{"CAS":"410074-75-8","Substance Name":"DOV-102677","IUPAC Name":"(1S,5R)-1-(3,4-Dichlorophenyl)-3-azabicyclo[3.1.0]hexane","Molecular Formula":"C11H11Cl2N","SMILES":"ClC1=C(Cl)C=C(C=C1)[C@]12C[C@H]1CNC2","InChI":"InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m0/s1","InChIKey":"BSMNRYCSBFHEMQ-GZMMTYOYSA-N","Average Mass":228.12,"Monoisotopic Mass":227.02686}
{"CAS":"55963-33-2","Substance Name":"Starch, hydrogen phosphate"}
{"CAS":"NOCAS_1336352","Substance Name":"(8R,9S,13S,14S,17R)-4-Fluoro-17-hydroxy-13-methyl-17-[(1-oxidopyridin-1-ium-4-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile","Molecular Formula":"C25H27FN2O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(C#N)=C4F)[C@@H]1CC[C@@]2(O)CC1=CC=[N+]([O-])C=C1","InChI":"InChI=1S/C25H27FN2O2/c1-24-10-6-19-18-3-2-17(15-27)23(26)21(18)5-4-20(19)22(24)7-11-25(24,29)14-16-8-12-28(30)13-9-16/h2-3,8-9,12-13,19-20,22,29H,4-7,10-11,14H2,1H3/t19-,20-,22+,24+,25-/m1/s1","InChIKey":"YKLVHERADAJQQV-NGQKKBAQSA-N","Average Mass":406.501,"Monoisotopic Mass":406.20566}
{"CAS":"1303-94-2","Substance Name":"Trilithium borate","IUPAC Name":"Trilithium borate","Molecular Formula":"BLi3O3","SMILES":"[Li+].[Li+].[Li+].[O-]B([O-])[O-]","InChI":"InChI=1S/BO3.3Li/c2-1(3)4;;;/q-3;3*+1","InChIKey":"RIUWBIIVUYSTCN-UHFFFAOYSA-N","Average Mass":79.63,"Monoisotopic Mass":80.04206}
{"CAS":"126-96-5","Substance Name":"Sodium diacetate","IUPAC Name":"Sodium acetate--acetic acid (1/1/1)","Molecular Formula":"C4H7NaO4","SMILES":"[Na+].CC(O)=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1","InChIKey":"BHZOKUMUHVTPBX-UHFFFAOYSA-M","Average Mass":142.086,"Monoisotopic Mass":142.0242}
{"CAS":"18282-77-4","Substance Name":"Thioketene","IUPAC Name":"Ethenethione","Molecular Formula":"C2H2S","SMILES":"C=C=S","InChI":"InChI=1S/C2H2S/c1-2-3/h1H2","InChIKey":"CWMKZYCJCZVSHO-UHFFFAOYSA-N","Average Mass":58.1,"Monoisotopic Mass":57.98772}
{"CAS":"496-14-0","Substance Name":"1,3-Dihydroisobenzofuran","IUPAC Name":"1,3-Dihydro-2-benzofuran","Molecular Formula":"C8H8O","SMILES":"C1OCC2=CC=CC=C12","InChI":"InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2","InChIKey":"SFLGSKRGOWRGBR-UHFFFAOYSA-N","Average Mass":120.151,"Monoisotopic Mass":120.05751}
{"CAS":"7327-60-8","Substance Name":"2,2',2''-Nitrilotrisacetonitrile","IUPAC Name":"2,2',2''-Nitrilotriacetonitrile","Molecular Formula":"C6H6N4","SMILES":"N#CCN(CC#N)CC#N","InChI":"InChI=1S/C6H6N4/c7-1-4-10(5-2-8)6-3-9/h4-6H2","InChIKey":"LJAIDEYQVIJERM-UHFFFAOYSA-N","Average Mass":134.142,"Monoisotopic Mass":134.05925}
{"CAS":"637-64-9","Substance Name":"2-Furanmethanol, tetrahydro-, 2-acetate","IUPAC Name":"(Oxolan-2-yl)methyl acetate","Molecular Formula":"C7H12O3","SMILES":"CC(=O)OCC1CCCO1","InChI":"InChI=1/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3","InChIKey":"AAQDYYFAFXGBFZ-UHFFFAOYSA-N","Average Mass":144.17,"Monoisotopic Mass":144.07864}
{"CAS":"187-68-8","Substance Name":"Cyclopenta[cd]pentalene","IUPAC Name":"Cyclopenta[cd]pentalene","Molecular Formula":"C10H6","SMILES":"C1=CC2=C3C1=CC=C3C=C2","InChI":"InChI=1S/C10H6/c1-2-8-5-6-9-4-3-7(1)10(8)9/h1-6H","InChIKey":"CUIAUPQXSDOJAG-UHFFFAOYSA-N","Average Mass":126.158,"Monoisotopic Mass":126.04695}
{"CAS":"7008-26-6","Substance Name":"Dichlorisone","IUPAC Name":"9,11beta-Dichloro-17,21-dihydroxypregna-1,4-diene-3,20-dione","Molecular Formula":"C21H26Cl2O4","SMILES":"C[C@]12C[C@H](Cl)[C@@]3(Cl)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1","InChIKey":"CZJXBZPJABCCRQ-BULBTXNYSA-N","Average Mass":413.34,"Monoisotopic Mass":412.12081}
{"CAS":"7790-79-6","Substance Name":"Cadmium fluoride (CdF2)","IUPAC Name":"Cadmium difluoride","Molecular Formula":"CdF2","SMILES":"F[Cd]F","InChI":"InChI=1S/Cd.2FH/h;2*1H/q+2;;/p-2","InChIKey":"LVEULQCPJDDSLD-UHFFFAOYSA-L","Average Mass":150.411,"Monoisotopic Mass":151.90017}
{"CAS":"164462-16-2","Substance Name":"N,N-Bis(carboxymethyl)alanine trisodium salt","IUPAC Name":"Trisodium 2-[bis(carboxylatomethyl)amino]propanoate","Molecular Formula":"C7H8NNa3O6","SMILES":"[Na+].[Na+].[Na+].CC(N(CC([O-])=O)CC([O-])=O)C([O-])=O","InChI":"InChI=1/C7H11NO6.3Na/c1-4(7(13)14)8(2-5(9)10)3-6(11)12;;;/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14);;;/q;3*+1/p-3","InChIKey":"OHOTVSOGTVKXEL-UHFFFAOYSA-K","Average Mass":271.111,"Monoisotopic Mass":271.00447}
{"CAS":"175385-62-3","Substance Name":"Lasinavir","Molecular Formula":"C35H53N3O9","SMILES":"[H]N(CCOC)C(=O)[C@@H](N([H])C(=O)[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N([H])C(=O)OC(C)(C)C)CC1=C(OC)C(OC)=C(OC)C=C1)C(C)C","InChI":"InChI=1S/C35H53N3O9/c1-22(2)29(33(41)36-17-18-43-6)38-32(40)25(20-24-15-16-28(44-7)31(46-9)30(24)45-8)21-27(39)26(19-23-13-11-10-12-14-23)37-34(42)47-35(3,4)5/h10-16,22,25-27,29,39H,17-21H2,1-9H3,(H,36,41)(H,37,42)(H,38,40)/t25-,26+,27+,29+/m1/s1","InChIKey":"BEUUJDAEPJZWHM-COROXYKFSA-N","Average Mass":659.821,"Monoisotopic Mass":659.37818}
{"CAS":"78-89-7","Substance Name":"2-Chloro-1-propanol","IUPAC Name":"2-Chloropropan-1-ol","Molecular Formula":"C3H7ClO","SMILES":"CC(Cl)CO","InChI":"InChI=1/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3","InChIKey":"VZIQXGLTRZLBEX-UHFFFAOYSA-N","Average Mass":94.54,"Monoisotopic Mass":94.01854}
{"CAS":"428868-32-0","Substance Name":"WAY-163909","IUPAC Name":"(7bR,10aR)-1,2,3,4,8,9,10,10a-Octahydro-7bH-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole","Molecular Formula":"C14H18N2","SMILES":"C1C[C@@H]2[C@H](C1)C1=CC=CC3=C1N2CCNC3","InChI":"InChI=1S/C14H18N2/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16/h1,3,5,11,13,15H,2,4,6-9H2/t11-,13-/m1/s1","InChIKey":"XOSKJKGKWRIMGV-DGCLKSJQSA-N","Average Mass":214.312,"Monoisotopic Mass":214.147}
{"CAS":"143491-57-0","Substance Name":"Emtricitabine","IUPAC Name":"4-Amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one","Molecular Formula":"C8H10FN3O3S","SMILES":"NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1","InChI":"InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1","InChIKey":"XQSPYNMVSIKCOC-NTSWFWBYSA-N","Average Mass":247.24,"Monoisotopic Mass":247.04269}
{"CAS":"107534-96-3","Substance Name":"Tebuconazole","IUPAC Name":"1-(4-Chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol","Molecular Formula":"C16H22ClN3O","SMILES":"CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1","InChI":"InChI=1/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3","InChIKey":"PXMNMQRDXWABCY-UHFFFAOYSA-N","Average Mass":307.82,"Monoisotopic Mass":307.14514}
{"CAS":"119975-64-3","Substance Name":"Deltorphin","IUPAC Name":"L-Tyrosyl-D-methionyl-L-phenylalanyl-L-histidyl-L-leucyl-L-methionyl-L-alpha-asparagine","Molecular Formula":"C44H62N10O10S2","SMILES":"CSCC[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(N)=O","InChI":"InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1","InChIKey":"BHSURCCZOBVHJJ-NWOHMYAQSA-N","Average Mass":955.16,"Monoisotopic Mass":954.40918}
{"CAS":"1853279-29-4","Substance Name":"Fulvestrant-3-boronic Acid","Molecular Formula":"C32H48BF5O4S","SMILES":"[H][C@]12[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]1C1=CC=C(C=C1C[C@H]2CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)B(O)O","InChI":"InChI=1S/C32H48BF5O4S/c1-30-17-15-26-25-12-11-24(33(40)41)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-43(42)19-9-16-31(34,35)32(36,37)38/h11-12,21-22,26-29,39-41H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,43?/m1/s1","InChIKey":"FIAYIYKWRBIBQG-GDWZZRAASA-N","Average Mass":634.59,"Monoisotopic Mass":634.32865}
{"CAS":"1196-92-5","Substance Name":"Vanillylamine","IUPAC Name":"4-(Aminomethyl)-2-methoxyphenol","Molecular Formula":"C8H11NO2","SMILES":"COC1=C(O)C=CC(CN)=C1","InChI":"InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3","InChIKey":"WRPWWVNUCXQDQV-UHFFFAOYSA-N","Average Mass":153.181,"Monoisotopic Mass":153.07898}
{"CAS":"76123-46-1","Substance Name":"Calcium magnesium acetate","IUPAC Name":"Calcium magnesium acetate (1/1/4)","Molecular Formula":"C8H12CaMgO8","SMILES":"[Mg++].[Ca++].CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/4C2H4O2.Ca.Mg/c4*1-2(3)4;;/h4*1H3,(H,3,4);;/q;;;;2*+2/p-4","InChIKey":"ZORPJCONVDWMSP-UHFFFAOYSA-J","Average Mass":300.559,"Monoisotopic Mass":300.00085}
{"CAS":"68592-15-4","Substance Name":"4-Methoxyhonokiol","IUPAC Name":"4'-Methoxy-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2-ol","Molecular Formula":"C19H20O2","SMILES":"COC1=C(CC=C)C=C(C=C1)C1=C(O)C=CC(CC=C)=C1","InChI":"InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","InChIKey":"OQFHJKZVOALSPV-UHFFFAOYSA-N","Average Mass":280.367,"Monoisotopic Mass":280.14633}
{"CAS":"141184-34-1","Substance Name":"Filaminast","IUPAC Name":"Amino{[(E)-{1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethylidene}amino]oxy}methanone","Molecular Formula":"C15H20N2O4","SMILES":"COC1=C(OC2CCCC2)C=C(C=C1)C(\\C)=N\\OC(N)=O","InChI":"InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+","InChIKey":"STTRYQAGHGJXJJ-LICLKQGHSA-N","Average Mass":292.335,"Monoisotopic Mass":292.14231}
{"CAS":"149709-62-6","Substance Name":"Sacubitril","IUPAC Name":"4-{[(2S,4R)-1-([1,1'-Biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino}-4-oxobutanoic acid","Molecular Formula":"C24H29NO5","SMILES":"CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O","InChI":"InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1","InChIKey":"PYNXFZCZUAOOQC-UTKZUKDTSA-N","Average Mass":411.498,"Monoisotopic Mass":411.20457}
{"CAS":"103-86-6","Substance Name":"Hydroxyamphetamide","IUPAC Name":"4-(2-Aminopropyl)phenol","Molecular Formula":"C9H13NO","SMILES":"CC(N)CC1=CC=C(O)C=C1","InChI":"InChI=1/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3","InChIKey":"GIKNHHRFLCDOEU-UHFFFAOYSA-N","Average Mass":151.209,"Monoisotopic Mass":151.09971}
{"CAS":"5964-71-6","Substance Name":"Tetraethylammonium tetrachloronickelate","IUPAC Name":"Bis(N,N,N-triethylethanaminium) tetrachloridonickelate(2-)","Molecular Formula":"C16H40Cl4N2Ni","SMILES":"Cl[Ni--](Cl)(Cl)Cl.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC","InChI":"InChI=1S/2C8H20N.4ClH.Ni/c2*1-5-9(6-2,7-3)8-4;;;;;/h2*5-8H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4","InChIKey":"LBROWQNNUGFYKG-UHFFFAOYSA-J","Average Mass":461,"Monoisotopic Mass":458.1299}
{"CAS":"10026-10-5","Substance Name":"Uranium chloride (UCl4)","IUPAC Name":"Uranium(4+) tetrachloride","Molecular Formula":"Cl4U","SMILES":"Cl[U](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.U/h4*1H;/q;;;;+4/p-4","InChIKey":"HPICRATUQFHULE-UHFFFAOYSA-J","Average Mass":379.83,"Monoisotopic Mass":377.9262}
{"CAS":"20273-64-7","Substance Name":"Californium oxychloride","Molecular Formula":"CfClO","SMILES":"[O--].[Cl-].[Cf+3]","InChI":"InChI=1S/Cf.ClH.O/h;1H;/q+3;;-2/p-1","InChIKey":"XKTKIHYWYXTIDP-UHFFFAOYSA-M","Average Mass":302.45,"Monoisotopic Mass":301.964}
{"CAS":"1241677-25-7","Substance Name":"1-(1,3-Benzodioxol-5-yl)-1-propanamine","Molecular Formula":"C10H13NO2","SMILES":"CCC(N)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C10H13NO2/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5,8H,2,6,11H2,1H3","InChIKey":"VEOUOCLRLNJOLJ-UHFFFAOYSA-N","Average Mass":179.219,"Monoisotopic Mass":179.09463}
{"CAS":"76330-71-7","Substance Name":"Altanserin","IUPAC Name":"3-{2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl}-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one","Molecular Formula":"C22H22FN3O2S","SMILES":"FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=S)NC3=CC=CC=C3C2=O)CC1","InChI":"InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)","InChIKey":"SMYALUSCZJXWHG-UHFFFAOYSA-N","Average Mass":411.5,"Monoisotopic Mass":411.14168}
{"CAS":"5635-50-7","Substance Name":"4,4'-(3,4-Hexanediyl)diphenol","IUPAC Name":"4,4'-(Hexane-3,4-diyl)diphenol","Molecular Formula":"C18H22O2","SMILES":"CCC(C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3","InChIKey":"PBBGSZCBWVPOOL-UHFFFAOYSA-N","Average Mass":270.372,"Monoisotopic Mass":270.16198}
{"CAS":"132368-08-2","Substance Name":"11-Chloro-9,10-dihydroxy-1b-methyl-10-(propan-2-yl)-1b,3,6,6b,7,7a,9,10,11,11a-decahydrobisoxireno[8a,9:4b,5]phenanthro[1,2-c]furan-4(2H)-one","IUPAC Name":"(1aS,1bS,6bS,7aS,8aS,9R,10R,11R,11aR)-11-Chloro-9,10-dihydroxy-1b-methyl-10-(propan-2-yl)-1b,3,6,6b,7,7a,9,10,11,11a-decahydrobisoxireno[8a,9:4b,5]phenanthro[1,2-c]furan-4(2H)-one","Molecular Formula":"C20H25ClO6","SMILES":"[H][C@]12C[C@@]3([H])C4=C(CC[C@]3(C)[C@]35O[C@@]3([H])[C@@]([H])(Cl)[C@@](O)(C(C)C)[C@@]([H])(O)[C@]15O2)C(=O)OC4","InChI":"InChI=1S/C20H25ClO6/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1","InChIKey":"OIMACDABKWJVSQ-LZVGCMTRSA-N","Average Mass":396.86,"Monoisotopic Mass":396.13397}
{"CAS":"482-05-3","Substance Name":"[1,1'-Biphenyl]-2,2'-dicarboxylic acid","IUPAC Name":"[1,1'-Biphenyl]-2,2'-dicarboxylic acid","Molecular Formula":"C14H10O4","SMILES":"OC(=O)C1=CC=CC=C1C1=CC=CC=C1C(O)=O","InChI":"InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)","InChIKey":"GWZCCUDJHOGOSO-UHFFFAOYSA-N","Average Mass":242.23,"Monoisotopic Mass":242.05791}
{"CAS":"25848-69-5","Substance Name":"3beta,7beta-Dihydroxy-5alpha-androstan-17-one","IUPAC Name":"3beta,7beta-Dihydroxy-5alpha-androstan-17-one","Molecular Formula":"C19H30O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1","InChIKey":"VFPMCLQMAUVEHD-UCPSWNCLSA-N","Average Mass":306.446,"Monoisotopic Mass":306.21949}
{"CAS":"75-09-2","Substance Name":"Dichloromethane","IUPAC Name":"Dichloromethane","Molecular Formula":"CH2Cl2","SMILES":"ClCCl","InChI":"InChI=1S/CH2Cl2/c2-1-3/h1H2","InChIKey":"YMWUJEATGCHHMB-UHFFFAOYSA-N","Average Mass":84.93,"Monoisotopic Mass":83.95336}
{"CAS":"NOCAS_860535","Substance Name":"3-tert-Butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol","IUPAC Name":"3-tert-Butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol","Molecular Formula":"C25H31NO","SMILES":"CC(C)(C)C1(O)CCN2CC3C4=CC=CC=C4CCC4=C3C(=CC=C4)C2C1","InChI":"InChI=1/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3","InChIKey":"ZZJYIKPMDIWRSN-UHFFFAOYSA-N","Average Mass":361.529,"Monoisotopic Mass":361.24057}
{"CAS":"19387-91-8","Substance Name":"Tinidazole","IUPAC Name":"1-[2-(Ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole","Molecular Formula":"C8H13N3O4S","SMILES":"CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O","InChI":"InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3","InChIKey":"HJLSLZFTEKNLFI-UHFFFAOYSA-N","Average Mass":247.27,"Monoisotopic Mass":247.06268}
{"CAS":"38363-40-5","Substance Name":"Penbutolol","IUPAC Name":"(2S)-1-(tert-Butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol","Molecular Formula":"C18H29NO2","SMILES":"CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1","InChI":"InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1","InChIKey":"KQXKVJAGOJTNJS-HNNXBMFYSA-N","Average Mass":291.435,"Monoisotopic Mass":291.21983}
{"CAS":"814-67-5","Substance Name":"1,2-Dimercaptopropane","IUPAC Name":"Propane-1,2-dithiol","Molecular Formula":"C3H8S2","SMILES":"CC(S)CS","InChI":"InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3","InChIKey":"YGKHJWTVMIMEPQ-UHFFFAOYSA-N","Average Mass":108.22,"Monoisotopic Mass":108.00674}
{"CAS":"108-09-8","Substance Name":"1,3-Dimethylbutylamine","IUPAC Name":"4-Methylpentan-2-amine","Molecular Formula":"C6H15N","SMILES":"CC(C)CC(C)N","InChI":"InChI=1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3","InChIKey":"UNBMPKNTYKDYCG-UHFFFAOYSA-N","Average Mass":101.193,"Monoisotopic Mass":101.12045}
{"CAS":"NOCAS_1031416","Substance Name":"Antrocamphin B","Molecular Formula":"C14H16O4","SMILES":"COC1=CC(OC)=C(OC)C(C)=C1C#CC(C)=O","InChI":"InChI=1S/C14H16O4/c1-9(15)6-7-11-10(2)14(18-5)13(17-4)8-12(11)16-3/h8H,1-5H3","InChIKey":"IKGSJDIGQRJKDN-UHFFFAOYSA-N","Average Mass":248.278,"Monoisotopic Mass":248.10486}
{"CAS":"95602-94-1","Substance Name":"Hernandulcin","IUPAC Name":"(6S)-6-[(2S)-2-Hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one","Molecular Formula":"C15H24O2","SMILES":"[H][C@]1(CCC(C)=CC1=O)[C@@](C)(O)CCC=C(C)C","InChI":"InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1","InChIKey":"HYQNKKAJVPMBDR-HIFRSBDPSA-N","Average Mass":236.355,"Monoisotopic Mass":236.17763}
{"CAS":"478-94-4","Substance Name":"(+)-Lysergamide","IUPAC Name":"6-Methyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C16H17N3O","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(N)=O","InChI":"InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1","InChIKey":"GENAHGKEFJLNJB-QMTHXVAHSA-N","Average Mass":267.332,"Monoisotopic Mass":267.13716}
{"CAS":"80-11-5","Substance Name":"N-Methyl-N-nitrosotoluene-4-sulphonamide","IUPAC Name":"N,4-Dimethyl-N-nitrosobenzene-1-sulfonamide","Molecular Formula":"C8H10N2O3S","SMILES":"CN(N=O)S(=O)(=O)C1=CC=C(C)C=C1","InChI":"InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3","InChIKey":"FFKZOUIEAHOBHW-UHFFFAOYSA-N","Average Mass":214.24,"Monoisotopic Mass":214.04121}
{"CAS":"68-90-6","Substance Name":"Benziodarone","IUPAC Name":"(2-Ethyl-1-benzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)methanone","Molecular Formula":"C17H12I2O3","SMILES":"CCC1=C(C(=O)C2=CC(I)=C(O)C(I)=C2)C2=C(O1)C=CC=C2","InChI":"InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3","InChIKey":"CZCHIEJNWPNBDE-UHFFFAOYSA-N","Average Mass":518.089,"Monoisotopic Mass":517.88758}
{"CAS":"56470-64-5","Substance Name":"Anordrin","IUPAC Name":"(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl dipropanoate","Molecular Formula":"C28H38O4","SMILES":"[H][C@]12C[C@](C[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@@]3(OC(=O)CC)C#C)[C@]1([H])CC2)(OC(=O)CC)C#C","InChI":"InChI=1S/C28H38O4/c1-7-23(29)31-27(9-3)17-19-11-12-20-21(25(19,5)18-27)13-15-26(6)22(20)14-16-28(26,10-4)32-24(30)8-2/h3-4,19-22H,7-8,11-18H2,1-2,5-6H3/t19-,20+,21-,22-,25-,26-,27+,28-/m0/s1","InChIKey":"NOECSYBNZHIVHW-LKADTRSGSA-N","Average Mass":438.608,"Monoisotopic Mass":438.27701}
{"CAS":"2402-78-0","Substance Name":"2,6-Dichloropyridine","IUPAC Name":"2,6-Dichloropyridine","Molecular Formula":"C5H3Cl2N","SMILES":"ClC1=CC=CC(Cl)=N1","InChI":"InChI=1S/C5H3Cl2N/c6-4-2-1-3-5(7)8-4/h1-3H","InChIKey":"FILKGCRCWDMBKA-UHFFFAOYSA-N","Average Mass":147.99,"Monoisotopic Mass":146.96426}
{"CAS":"461-78-9","Substance Name":"Chlorphentermine","IUPAC Name":"1-(4-Chlorophenyl)-2-methylpropan-2-amine","Molecular Formula":"C10H14ClN","SMILES":"CC(C)(N)CC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3","InChIKey":"ZCKAMNXUHHNZLN-UHFFFAOYSA-N","Average Mass":183.68,"Monoisotopic Mass":183.08148}
{"CAS":"7758-95-4","Substance Name":"Lead chloride","Molecular Formula":"Cl2Pb","SMILES":"[Cl-].[Cl-].[Pb++]","InChI":"InChI=1S/2ClH.Pb/h2*1H;/q;;+2/p-2","InChIKey":"HWSZZLVAJGOAAY-UHFFFAOYSA-L","Average Mass":278.1,"Monoisotopic Mass":277.91436}
{"CAS":"54063-54-6","Substance Name":"Reproterol","IUPAC Name":"7-(3-{[2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C18H23N5O5","SMILES":"CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3","InChIKey":"WVLAAKXASPCBGT-UHFFFAOYSA-N","Average Mass":389.412,"Monoisotopic Mass":389.16992}
{"CAS":"259869-55-1","Substance Name":"JWH-133","IUPAC Name":"(6aR,10aR)-6,6,9-Trimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran","Molecular Formula":"C22H32O","SMILES":"CCCC(C)(C)C1=CC2=C(C=C1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2","InChI":"InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1","InChIKey":"YSBFLLZNALVODA-RBUKOAKNSA-N","Average Mass":312.497,"Monoisotopic Mass":312.24532}
{"CAS":"95-74-9","Substance Name":"3-Chloro-4-methylaniline","IUPAC Name":"3-Chloro-4-methylaniline","Molecular Formula":"C7H8ClN","SMILES":"CC1=C(Cl)C=C(N)C=C1","InChI":"InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3","InChIKey":"RQKFYFNZSHWXAW-UHFFFAOYSA-N","Average Mass":141.6,"Monoisotopic Mass":141.03453}
{"CAS":"7440-61-1","Substance Name":"Uranium","IUPAC Name":"Uranium","Molecular Formula":"U","SMILES":"[U]","InChI":"InChI=1S/U","InChIKey":"JFALSRSLKYAFGM-UHFFFAOYSA-N","Average Mass":238.02891,"Monoisotopic Mass":238.05079}
{"CAS":"308242-62-8","Substance Name":"Methyl 3-[8-bromo-1-methyl-6-(pyridin-2-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate","IUPAC Name":"Methyl 3-[(4S)-8-bromo-1-methyl-6-(pyridin-2-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate","Molecular Formula":"C21H19BrN4O2","SMILES":"COC(=O)CC[C@@H]1N=C(C2=CC=CC=N2)C2=C(C=CC(Br)=C2)N2C(C)=CN=C12","InChI":"InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1","InChIKey":"CYHWMBVXXDIZNZ-KRWDZBQOSA-N","Average Mass":439.313,"Monoisotopic Mass":438.06914}
{"CAS":"1863065-82-0","Substance Name":"N-[1-(Aminocarbonyl)-2,2-dimethylpropyl]-1-(5-fluoropentyl)-1H-indole-3-carboxamide","IUPAC Name":"N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoropentyl)-1H-indole-3-carboxamide","Molecular Formula":"C20H28FN3O2","SMILES":"CC(C)(C)C(NC(=O)C1=CN(CCCCCF)C2=CC=CC=C12)C(N)=O","InChI":"InChI=1/C20H28FN3O2/c1-20(2,3)17(18(22)25)23-19(26)15-13-24(12-8-4-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,4,7-8,11-12H2,1-3H3,(H2,22,25)(H,23,26)","InChIKey":"ITZSOCZDFSHNCL-UHFFFAOYNA-N","Average Mass":361.461,"Monoisotopic Mass":361.21656}
{"CAS":"1310-73-2","Substance Name":"Sodium hydroxide","IUPAC Name":"Sodium hydroxide","Molecular Formula":"HNaO","SMILES":"[OH-].[Na+]","InChI":"InChI=1S/Na.H2O/h;1H2/q+1;/p-1","InChIKey":"HEMHJVSKTPXQMS-UHFFFAOYSA-M","Average Mass":39.997,"Monoisotopic Mass":39.99251}
{"CAS":"613-31-0","Substance Name":"Anthracene, 9,10-dihydro-","IUPAC Name":"9,10-Dihydroanthracene","Molecular Formula":"C14H12","SMILES":"C1C2=CC=CC=C2CC2=C1C=CC=C2","InChI":"InChI=1S/C14H12/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,9-10H2","InChIKey":"WPDAVTSOEQEGMS-UHFFFAOYSA-N","Average Mass":180.25,"Monoisotopic Mass":180.0939}
{"CAS":"7704-98-5","Substance Name":"Titanium dihydride (TiH2)","IUPAC Name":"Titanium(2+) dihydride","Molecular Formula":"H2Ti","SMILES":"[H][Ti][H]","InChI":"InChI=1S/Ti.2H","InChIKey":"COEYXIBLSAIEKV-UHFFFAOYSA-N","Average Mass":49.883,"Monoisotopic Mass":49.96359}
{"CAS":"54278-85-2","Substance Name":"Candocuronium iodide","IUPAC Name":"(4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-Tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydronaphtho[2,1-f]quinolin-1-ium diiodide","Molecular Formula":"C26H46I2N2","SMILES":"[I-].[I-].[H][C@@]1(CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CCC[N+]2(C)C)[N+]1(C)CCCC1","InChI":"InChI=1S/C26H46N2.2HI/c1-25-14-12-21(28(5)17-6-7-18-28)19-20(25)10-11-22-23(25)13-15-26(2)24(22)9-8-16-27(26,3)4;;/h10,21-24H,6-9,11-19H2,1-5H3;2*1H/q+2;;/p-2/t21-,22+,23-,24-,25-,26-;;/m0../s1","InChIKey":"GGAGIPMNQXAXNH-XDMKMBKMSA-L","Average Mass":640.477,"Monoisotopic Mass":640.17504}
{"CAS":"1314-05-2","Substance Name":"Nickel selenide (NiSe)","Molecular Formula":"NiSe","SMILES":"[Ni]=[Se]","InChI":"InChI=1S/Ni.Se","InChIKey":"QHASIAZYSXZCGO-UHFFFAOYSA-N","Average Mass":137.664,"Monoisotopic Mass":137.85186}
{"CAS":"1066-40-6","Substance Name":"Trimethylsilanol","IUPAC Name":"Trimethylsilanol","Molecular Formula":"C3H10OSi","SMILES":"C[Si](C)(C)O","InChI":"InChI=1S/C3H10OSi/c1-5(2,3)4/h4H,1-3H3","InChIKey":"AAPLIUHOKVUFCC-UHFFFAOYSA-N","Average Mass":90.197,"Monoisotopic Mass":90.05009}
{"CAS":"1320-06-5","Substance Name":"C.I. Solvent Red 27"}
{"CAS":"17659-99-3","Substance Name":"(-)-(Z)-Bisdehydrodoisynolic acid","Molecular Formula":"C18H20O3","SMILES":"CC[C@@H]1C2=C(CC[C@]1(C)C(O)=O)C1=CC=C(O)C=C1C=C2","InChI":"InChI=1S/C18H20O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h4-7,10,16,19H,3,8-9H2,1-2H3,(H,20,21)/t16-,18+/m1/s1","InChIKey":"HMYBVYBHZVQZNH-AEFFLSMTSA-N","Average Mass":284.355,"Monoisotopic Mass":284.14125}
{"CAS":"17442-18-1","Substance Name":"Trichlorooxobis(triphenylphosphine)rhenium","IUPAC Name":"Trichlorido(oxido)bis(triphenylphosphane)rhenium","Molecular Formula":"C36H30Cl3OP2Re","SMILES":"[Cl-].[Cl-].[Cl-].O=[Re+3].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C18H15P.3ClH.O.Re/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;/h2*1-15H;3*1H;;/q;;;;;;+3/p-3","InChIKey":"VJYQERSQTMFWJE-UHFFFAOYSA-K","Average Mass":833.14,"Monoisotopic Mass":832.0395}
{"CAS":"14220-21-4","Substance Name":"Bromopentacarbonylrhenium","IUPAC Name":"Bromidopentakis[(methylidyne-kappaC)oxidanium]rhenium(5+)","Molecular Formula":"C5H5BrO5Re","SMILES":"[Br-].[Re+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+]","InChI":"InChI=1S/5CHO.BrH.Re/c5*1-2;;/h5*1H;1H;/q5*+1;;+1/p-1","InChIKey":"PUFRYOVJAPCJTJ-UHFFFAOYSA-M","Average Mass":411.198,"Monoisotopic Mass":410.88504}
{"CAS":"306-08-1","Substance Name":"Homovanillic acid","IUPAC Name":"(4-Hydroxy-3-methoxyphenyl)acetic acid","Molecular Formula":"C9H10O4","SMILES":"COC1=CC(CC(O)=O)=CC=C1O","InChI":"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)","InChIKey":"QRMZSPFSDQBLIX-UHFFFAOYSA-N","Average Mass":182.175,"Monoisotopic Mass":182.05791}
{"CAS":"91899-63-7","Substance Name":"Silver(III) fluoride","Molecular Formula":"AgF3","SMILES":"[F-].[F-].[F-].[Ag+3]","InChI":"InChI=1S/Ag.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"PGGQSYHSNJQLOQ-UHFFFAOYSA-K","Average Mass":164.8634,"Monoisotopic Mass":163.9003}
{"CAS":"2386-87-0","Substance Name":"ECC","IUPAC Name":"(7-Oxabicyclo[4.1.0]heptan-3-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate","Molecular Formula":"C14H20O4","SMILES":"O=C(OCC1CCC2OC2C1)C1CCC2OC2C1","InChI":"InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2","InChIKey":"YXALYBMHAYZKAP-UHFFFAOYSA-N","Average Mass":252.31,"Monoisotopic Mass":252.13616}
{"CAS":"591-81-1","Substance Name":"4-Hydroxybutyric acid","IUPAC Name":"4-Hydroxybutanoic acid","Molecular Formula":"C4H8O3","SMILES":"OCCCC(O)=O","InChI":"InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)","InChIKey":"SJZRECIVHVDYJC-UHFFFAOYSA-N","Average Mass":104.105,"Monoisotopic Mass":104.04734}
{"CAS":"7784-34-1","Substance Name":"Arsenic chloride","IUPAC Name":"Arsorous trichloride","Molecular Formula":"AsCl3","SMILES":"Cl[As](Cl)Cl","InChI":"InChI=1S/AsCl3/c2-1(3)4","InChIKey":"OEYOHULQRFXULB-UHFFFAOYSA-N","Average Mass":181.27,"Monoisotopic Mass":179.82815}
{"CAS":"11006-87-4","Substance Name":"Essential fatty acids"}
{"CAS":"1011492-21-9","Substance Name":"4-Hydroxy-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}oxolan-2-one","IUPAC Name":"4-Hydroxy-3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}oxolan-2-one","Molecular Formula":"C20H30O5","SMILES":"CC1(CO)C(O)CCC2(C)C(CC=C3C(O)COC3=O)C(=C)CCC12","InChI":"InChI=1/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3","InChIKey":"BOJKULTULYSRAS-UHFFFAOYSA-N","Average Mass":350.455,"Monoisotopic Mass":350.20932}
{"CAS":"25905-77-5","Substance Name":"Minaprine","IUPAC Name":"4-Methyl-N-[2-(morpholin-4-yl)ethyl]-6-phenylpyridazin-3-amine","Molecular Formula":"C17H22N4O","SMILES":"CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)","InChIKey":"LDMWSLGGVTVJPG-UHFFFAOYSA-N","Average Mass":298.39,"Monoisotopic Mass":298.17936}
{"CAS":"1323-33-7","Substance Name":"(17beta)-Estra-1,3,5(10)-triene-3,17-diol monopropanoate"}
{"CAS":"21159-32-0","Substance Name":"Cesium cyanide (Cs(CN))","IUPAC Name":"(Cyanido-kappaC)caesium","Molecular Formula":"CCsN","SMILES":"[Cs]C#N","InChI":"InChI=1S/CN.Cs/c1-2;","InChIKey":"URDDSQFRWKZOQO-UHFFFAOYSA-N","Average Mass":158.923,"Monoisotopic Mass":158.90853}
{"CAS":"27218-16-2","Substance Name":"Chlorine perchlorate(Cl(ClO4))","IUPAC Name":"(Chlorooxy)(trioxo)-lambda~7~-chlorane","Molecular Formula":"Cl2O4","SMILES":"ClO[Cl](=O)(=O)=O","InChI":"InChI=1S/Cl2O4/c1-6-2(3,4)5","InChIKey":"JRONPIZRZBBOBR-UHFFFAOYSA-N","Average Mass":134.9,"Monoisotopic Mass":133.91736}
{"CAS":"1803038-62-1","Substance Name":"Disodium 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonate","IUPAC Name":"Disodium 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonate","Molecular Formula":"C18H9NNa2O8S2","SMILES":"[Na+].[Na+].[O-]S(=O)(=O)C1=CC(=C2N=C(C=CC2=C1)C1C(=O)C2=C(C=CC=C2)C1=O)S([O-])(=O)=O","InChI":"InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2","InChIKey":"FZUOVNMHEAPVBW-UHFFFAOYSA-L","Average Mass":477.37,"Monoisotopic Mass":476.9565}
{"CAS":"1163-19-5","Substance Name":"2,2',3,3',4,4',5,5',6,6'-Decabromodiphenyl ether","IUPAC Name":"1,1'-Oxybis(pentabromobenzene)","Molecular Formula":"C12Br10O","SMILES":"BrC1=C(Br)C(Br)=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C1Br","InChI":"InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22","InChIKey":"WHHGLZMJPXIBIX-UHFFFAOYSA-N","Average Mass":959.171,"Monoisotopic Mass":949.1783}
{"CAS":"13465-09-3","Substance Name":"Indium bromide (InBr3)","IUPAC Name":"Indium tribromide","Molecular Formula":"Br3In","SMILES":"Br[In](Br)Br","InChI":"InChI=1S/3BrH.In/h3*1H;/q;;;+3/p-3","InChIKey":"JKNHZOAONLKYQL-UHFFFAOYSA-K","Average Mass":354.53,"Monoisotopic Mass":351.65889}
{"CAS":"410074-73-6","Substance Name":"Amitifadine","Molecular Formula":"C11H11Cl2N","SMILES":"[H][C@]12C[C@]1(CNC2)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1","InChIKey":"BSMNRYCSBFHEMQ-KCJUWKMLSA-N","Average Mass":228.12,"Monoisotopic Mass":227.02686}
{"CAS":"9005-37-2","Substance Name":"Propylene glycol alginate"}
{"CAS":"13760-81-1","Substance Name":"Lutetium fluoride (LuF3)","IUPAC Name":"Lutetium trifluoride","Molecular Formula":"F3Lu","SMILES":"F[Lu](F)F","InChI":"InChI=1S/3FH.Lu/h3*1H;/q;;;+3/p-3","InChIKey":"VIHLFTMKXFWYAS-UHFFFAOYSA-K","Average Mass":231.962,"Monoisotopic Mass":231.93599}
{"CAS":"107-87-9","Substance Name":"2-Pentanone","IUPAC Name":"Pentan-2-one","Molecular Formula":"C5H10O","SMILES":"CCCC(C)=O","InChI":"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChIKey":"XNLICIUVMPYHGG-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"189279-58-1","Substance Name":"Delafloxacin","IUPAC Name":"1-(6-Amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C18H12ClF3N4O4","SMILES":"NC1=NC(N2C=C(C(O)=O)C(=O)C3=CC(F)=C(N4CC(O)C4)C(Cl)=C23)=C(F)C=C1F","InChI":"InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)","InChIKey":"DYDCPNMLZGFQTM-UHFFFAOYSA-N","Average Mass":440.76,"Monoisotopic Mass":440.04992}
{"CAS":"NOCAS_1027160","Substance Name":"1-(2,3,4,5-tetramethoxyphenyl)propan-2-amine","Molecular Formula":"C13H21NO4","SMILES":"COC1=C(OC)C(OC)=C(OC)C(CC(C)N)=C1","InChI":"InChI=1/C13H21NO4/c1-8(14)6-9-7-10(15-2)12(17-4)13(18-5)11(9)16-3/h7-8H,6,14H2,1-5H3","InChIKey":"WVNJEHORYAZBRZ-UHFFFAOYNA-N","Average Mass":255.314,"Monoisotopic Mass":255.14706}
{"CAS":"79-17-4","Substance Name":"Aminoguanidine","IUPAC Name":"Hydrazinecarboximidamide","Molecular Formula":"CH6N4","SMILES":"NNC(N)=N","InChI":"InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)","InChIKey":"HAMNKKUPIHEESI-UHFFFAOYSA-N","Average Mass":74.087,"Monoisotopic Mass":74.05925}
{"CAS":"110-83-8","Substance Name":"Cyclohexene","IUPAC Name":"Cyclohexene","Molecular Formula":"C6H10","SMILES":"C1CCC=CC1","InChI":"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2","InChIKey":"HGCIXCUEYOPUTN-UHFFFAOYSA-N","Average Mass":82.146,"Monoisotopic Mass":82.07825}
{"CAS":"16872-11-0","Substance Name":"Fluoboric acid","IUPAC Name":"Hydrogen tetrafluoridoborate(1-)","Molecular Formula":"BF4H","SMILES":"[H+].F[B-](F)(F)F","InChI":"InChI=1S/BF4/c2-1(3,4)5/q-1/p+1","InChIKey":"ODGCEQLVLXJUCC-UHFFFAOYSA-O","Average Mass":87.81,"Monoisotopic Mass":88.01074}
{"CAS":"8065-62-1","Substance Name":"Demephion"}
{"CAS":"13782-02-0","Substance Name":"Nitropentaamminecobalt(III) chloride","Molecular Formula":"Cl2CoH15N6O2","SMILES":"N.N.N.N.N.[Cl-].[Cl-].[Co+3].[O-]N=O","InChI":"InChI=1S/2ClH.Co.HNO2.5H3N/c;;;2-1-3;;;;;/h2*1H;;(H,2,3);5*1H3/q;;+3;;;;;;/p-3","InChIKey":"ZHXVRVLYFAOZQO-UHFFFAOYSA-K","Average Mass":260.99,"Monoisotopic Mass":259.99655}
{"CAS":"66009-41-4","Substance Name":"Octadecyl heptanoate","IUPAC Name":"Octadecyl heptanoate","Molecular Formula":"C25H50O2","SMILES":"CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC","InChI":"InChI=1S/C25H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27-25(26)23-21-8-6-4-2/h3-24H2,1-2H3","InChIKey":"ABTZKZVAJTXGNN-UHFFFAOYSA-N","Average Mass":382.673,"Monoisotopic Mass":382.38108}
{"CAS":"126-30-7","Substance Name":"2,2-Dimethylpropane-1,3-diol","IUPAC Name":"2,2-Dimethylpropane-1,3-diol","Molecular Formula":"C5H12O2","SMILES":"CC(C)(CO)CO","InChI":"InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3","InChIKey":"SLCVBVWXLSEKPL-UHFFFAOYSA-N","Average Mass":104.149,"Monoisotopic Mass":104.08373}
{"CAS":"75-47-8","Substance Name":"Iodoform","IUPAC Name":"Triiodomethane","Molecular Formula":"CHI3","SMILES":"IC(I)I","InChI":"InChI=1S/CHI3/c2-1(3)4/h1H","InChIKey":"OKJPEAGHQZHRQV-UHFFFAOYSA-N","Average Mass":393.732,"Monoisotopic Mass":393.72124}
{"CAS":"1182367-47-0","Substance Name":"RAD140","Molecular Formula":"C20H16ClN5O2","SMILES":"C[C@H](O)[C@@H](NC1=C(C)C(Cl)=C(C=C1)C#N)C1=NN=C(O1)C1=CC=C(C=C1)C#N","InChI":"InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1","InChIKey":"XMBUPPIEVAFYHO-KPZWWZAWSA-N","Average Mass":393.83,"Monoisotopic Mass":393.09925}
{"CAS":"624-83-9","Substance Name":"Methyl isocyanate","IUPAC Name":"Isocyanatomethane","Molecular Formula":"C2H3NO","SMILES":"CN=C=O","InChI":"InChI=1S/C2H3NO/c1-3-2-4/h1H3","InChIKey":"HAMGRBXTJNITHG-UHFFFAOYSA-N","Average Mass":57.052,"Monoisotopic Mass":57.02146}
{"CAS":"329738-53-6","Substance Name":"5-Methoxy-3-{[(2R)-1-methyl-2-pyrrolidinyl]methyl}-1H-indole","Molecular Formula":"C15H20N2O","SMILES":"[H][C@]1(CC2=CNC3=C2C=C(OC)C=C3)CCCN1C","InChI":"InChI=1S/C15H20N2O/c1-17-7-3-4-12(17)8-11-10-16-15-6-5-13(18-2)9-14(11)15/h5-6,9-10,12,16H,3-4,7-8H2,1-2H3/t12-/m1/s1","InChIKey":"MKEGUJPBCIXABO-GFCCVEGCSA-N","Average Mass":244.338,"Monoisotopic Mass":244.15756}
{"CAS":"41902-42-5","Substance Name":"3-(1,1-Dimethylethyl)-2,2,4,4-tetramethyl-3-pentanol","IUPAC Name":"3-tert-Butyl-2,2,4,4-tetramethylpentan-3-ol","Molecular Formula":"C13H28O","SMILES":"CC(C)(C)C(O)(C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1-9H3","InChIKey":"LIUBOLYWYDGCSJ-UHFFFAOYSA-N","Average Mass":200.366,"Monoisotopic Mass":200.21402}
{"CAS":"2363-58-8","Substance Name":"Epitiostanol","IUPAC Name":"2alpha,3alpha,5alpha-2,3-Epithioandrostan-17beta-ol","Molecular Formula":"C19H30OS","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]5S[C@@H]5C[C@]34C)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1","InChIKey":"OBMLHUPNRURLOK-XGRAFVIBSA-N","Average Mass":306.51,"Monoisotopic Mass":306.20174}
{"CAS":"23509-16-2","Substance Name":"Batrachotoxin","IUPAC Name":"(1S)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl 2,4-dimethyl\n-1H-pyrrole-3-carboxylate","Molecular Formula":"C31H42N2O6","SMILES":"[H][C@]12CC=C3[C@@]45CC=C([C@H](C)OC(=O)C6=C(C)NC=C6C)[C@]4(C[C@@H](O)[C@@]33O[C@](O)(CC[C@@]13C)C2)CN(C)CCO5","InChI":"InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29+,30-,31-/m0/s1","InChIKey":"ISNYUQWBWALXEY-OMIQOYQYSA-N","Average Mass":538.685,"Monoisotopic Mass":538.30429}
{"CAS":"14055-89-1","Substance Name":"Isobucaine","IUPAC Name":"2-Methyl-2-[(2-methylpropyl)amino]propyl benzoate","Molecular Formula":"C15H23NO2","SMILES":"CC(C)CNC(C)(C)COC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C15H23NO2/c1-12(2)10-16-15(3,4)11-18-14(17)13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3","InChIKey":"YGSFZBYOMFZJPV-UHFFFAOYSA-N","Average Mass":249.354,"Monoisotopic Mass":249.17288}
{"CAS":"642-18-2","Substance Name":"Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyl-, inner salt, (19alpha,20alpha)-","IUPAC Name":"16-(Methoxycarbonyl)-19alpha-methyl-20alpha-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide","Molecular Formula":"C21H20N2O3","SMILES":"COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3=C(C[C@H]12)C1=C(C=C3)C2=C([N-]1)C=CC=C2","InChI":"InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1","InChIKey":"WYTGDNHDOZPMIW-RCBQFDQVSA-N","Average Mass":348.402,"Monoisotopic Mass":348.14739}
{"CAS":"139481-59-7","Substance Name":"Candesartan","IUPAC Name":"2-Ethoxy-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid","Molecular Formula":"C24H20N6O3","SMILES":"CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1","InChI":"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)","InChIKey":"HTQMVQVXFRQIKW-UHFFFAOYSA-N","Average Mass":440.463,"Monoisotopic Mass":440.15969}
{"CAS":"137225-59-3","Substance Name":"Dihydrokaempferide","IUPAC Name":"(2R,3R)-3,5,7-Trihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C16H14O6","SMILES":"COC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O","InChI":"InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3/t15-,16+/m0/s1","InChIKey":"CKDYDMSDCNQHEB-JKSUJKDBSA-N","Average Mass":302.282,"Monoisotopic Mass":302.07904}
{"CAS":"100-54-9","Substance Name":"3-Pyridinecarbonitrile","IUPAC Name":"Pyridine-3-carbonitrile","Molecular Formula":"C6H4N2","SMILES":"N#CC1=CN=CC=C1","InChI":"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H","InChIKey":"GZPHSAQLYPIAIN-UHFFFAOYSA-N","Average Mass":104.112,"Monoisotopic Mass":104.03745}
{"CAS":"37739-05-2","Substance Name":"2-Chloro-N-cyclopentyladenosine","IUPAC Name":"2-Chloro-N-cyclopentyladenosine","Molecular Formula":"C15H20ClN5O4","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(Cl)N=C2NC1CCCC1","InChI":"InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1","InChIKey":"XSMYYYQVWPZWIZ-IDTAVKCVSA-N","Average Mass":369.81,"Monoisotopic Mass":369.12038}
{"CAS":"373-80-8","Substance Name":"Trifluoromethyl sulfur pentafluoride","IUPAC Name":"Trifluoro(pentafluoro-lambda~6~-sulfanyl)methane","Molecular Formula":"CF8S","SMILES":"FC(F)(F)S(F)(F)(F)(F)F","InChI":"InChI=1S/CF8S/c2-1(3,4)10(5,6,7,8)9","InChIKey":"QIYZKVMAFMDRTP-UHFFFAOYSA-N","Average Mass":196.06,"Monoisotopic Mass":195.9593}
{"CAS":"783355-60-2","Substance Name":"Abexinostat","IUPAC Name":"3-[(Dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-1-benzofuran-2-carboxamide","Molecular Formula":"C21H23N3O5","SMILES":"CN(C)CC1=C(OC2=CC=CC=C12)C(=O)NCCOC1=CC=C(C=C1)C(=O)NO","InChI":"InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)","InChIKey":"MAUCONCHVWBMHK-UHFFFAOYSA-N","Average Mass":397.431,"Monoisotopic Mass":397.16377}
{"CAS":"5104-49-4","Substance Name":"Flurbiprofen","IUPAC Name":"2-(2-Fluoro[1,1'-biphenyl]-4-yl)propanoic acid","Molecular Formula":"C15H13FO2","SMILES":"CC(C(O)=O)C1=CC=C(C(F)=C1)C1=CC=CC=C1","InChI":"InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)","InChIKey":"SYTBZMRGLBWNTM-UHFFFAOYSA-N","Average Mass":244.265,"Monoisotopic Mass":244.08996}
{"CAS":"23133-56-4","Substance Name":"Physalin B","IUPAC Name":"(1R,2S,5R,8S,9R,17R,18R,21S,24R,26S,27S)-5-Hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1~18,27~.0~1,5~.0~2,24~.0~8,17~.0~9,14~.0~21,26~]nonacosa-11,14-diene-4,10,22,29-tetrone (non-pr\neferred name)","Molecular Formula":"C28H30O9","SMILES":"[H][C@@]12C(=O)[C@]34O[C@@]11[C@](O)(CC[C@@]5([H])[C@@]3([H])CC=C3CC=CC(=O)[C@]53C)C(=O)O[C@@]1(C)[C@@]1([H])C[C@]2(C)[C@@]([H])(CO4)C(=O)O1","InChI":"InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1","InChIKey":"HVTFEHJSUSPQBK-DNJDGUCCSA-N","Average Mass":510.539,"Monoisotopic Mass":510.18898}
{"CAS":"13823-29-5","Substance Name":"Thorium nitrate","IUPAC Name":"Thorium(4+) tetranitrate","Molecular Formula":"N4O12Th","SMILES":"[Th+4].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/4NO3.Th/c4*2-1(3)4;/q4*-1;+4","InChIKey":"VGBPIHVLVSGJGR-UHFFFAOYSA-N","Average Mass":480.054,"Monoisotopic Mass":479.98933}
{"CAS":"77-32-7","Substance Name":"Thiobarbital","IUPAC Name":"5,5-Diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione","Molecular Formula":"C8H12N2O2S","SMILES":"CCC1(CC)C(=O)NC(=S)NC1=O","InChI":"InChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","InChIKey":"QGVNJRROSLYGKF-UHFFFAOYSA-N","Average Mass":200.26,"Monoisotopic Mass":200.06195}
{"CAS":"114-07-8","Substance Name":"Erythromycin","IUPAC Name":"(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,\n5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)","Molecular Formula":"C37H67NO13","SMILES":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O","InChI":"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1","InChIKey":"ULGZDMOVFRHVEP-RWJQBGPGSA-N","Average Mass":733.937,"Monoisotopic Mass":733.46124}
{"CAS":"20268-71-7","Substance Name":"Hydroxymatairesinol","IUPAC Name":"(3R,4R)-4-[(S)-Hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one","Molecular Formula":"C20H22O7","SMILES":"[H][C@@]1(COC(=O)[C@@H]1CC1=CC(OC)=C(O)C=C1)[C@H](O)C1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1","InChIKey":"UKHWOLNMBQSCLJ-BIENJYKASA-N","Average Mass":374.389,"Monoisotopic Mass":374.13655}
{"CAS":"17969-20-9","Substance Name":"Fenclozic acid","IUPAC Name":"[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]acetic acid","Molecular Formula":"C11H8ClNO2S","SMILES":"OC(=O)CC1=CSC(=N1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)","InChIKey":"APBSKHYXXKHJFK-UHFFFAOYSA-N","Average Mass":253.7,"Monoisotopic Mass":252.99643}
{"CAS":"12007-23-7","Substance Name":"Hafnium diboride","IUPAC Name":"Borane--hafnium (2/1)","Molecular Formula":"B2H6Hf","SMILES":"B.B.[Hf]","InChI":"InChI=1S/2BH3.Hf/h2*1H3;","InChIKey":"RYDJHVMWRZUZBZ-UHFFFAOYSA-N","Average Mass":206.16,"Monoisotopic Mass":208.01212}
{"CAS":"125926-17-2","Substance Name":"Sarpogrelate","IUPAC Name":"4-{[1-(Dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid","Molecular Formula":"C24H31NO6","SMILES":"COC1=CC(CCC2=CC=CC=C2OCC(CN(C)C)OC(=O)CCC(O)=O)=CC=C1","InChI":"InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)","InChIKey":"FFYNAVGJSYHHFO-UHFFFAOYSA-N","Average Mass":429.513,"Monoisotopic Mass":429.21514}
{"CAS":"5102-11-4","Substance Name":"N,N-Dimethyl-5-(methylthio)-1H-indole-3-ethanamine","IUPAC Name":"N,N-Dimethyl-2-[5-(methylsulfanyl)-1H-indol-3-yl]ethan-1-amine","Molecular Formula":"C13H18N2S","SMILES":"CSC1=CC2=C(NC=C2CCN(C)C)C=C1","InChI":"InChI=1S/C13H18N2S/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3","InChIKey":"YOGJZQGRTVMCPY-UHFFFAOYSA-N","Average Mass":234.36,"Monoisotopic Mass":234.11907}
{"CAS":"147947-26-0","Substance Name":"1-[4-(Benzyloxy)-3,5-dimethoxyphenyl]-2-propanamine","IUPAC Name":"1-[4-(Benzyloxy)-3,5-dimethoxyphenyl]propan-2-amine","Molecular Formula":"C18H23NO3","SMILES":"COC1=CC(CC(C)N)=CC(OC)=C1OCC1=CC=CC=C1","InChI":"InChI=1S/C18H23NO3/c1-13(19)9-15-10-16(20-2)18(17(11-15)21-3)22-12-14-7-5-4-6-8-14/h4-8,10-11,13H,9,12,19H2,1-3H3","InChIKey":"IQKPLBJGFPDASR-UHFFFAOYSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"33335-58-9","Substance Name":"N,O,O′-Trimethyltubocurarine chloride","IUPAC Name":"6,6',7',12'-Tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium dichloride","Molecular Formula":"C40H48Cl2N2O6","SMILES":"[Cl-].[Cl-].[H][C@@]12CC3=CC=C(OC4=C(OC)C(OC)=CC5=C4[C@@]([H])(CC4=CC=C(OC)C(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C4)[N+](C)(C)CC5)C=C3","InChI":"InChI=1S/C40H48N2O6.2ClH/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1","InChIKey":"IRPSJVWFSWAZSZ-OIUSMDOTSA-L","Average Mass":723.73,"Monoisotopic Mass":722.28894}
{"CAS":"1665-00-5","Substance Name":"Dichlorodideuteriomethane","IUPAC Name":"Dichloro(~2~H_2_)methane","Molecular Formula":"CD2Cl2","SMILES":"[2H]C([2H])(Cl)Cl","InChI":"InChI=1S/CH2Cl2/c2-1-3/h1H2/i1D2","InChIKey":"YMWUJEATGCHHMB-DICFDUPASA-N","Average Mass":86.94,"Monoisotopic Mass":85.96591}
{"CAS":"9009-86-3","Substance Name":"Ricin"}
{"CAS":"1304-85-4","Substance Name":"Bismuth hydroxide nitrate oxide (Bi5(OH)​9(NO3)​4O)","IUPAC Name":"Bismuth(3+) hydroxide nitrate oxide (5/9/4/1)","Molecular Formula":"Bi5H9N4O22","SMILES":"[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O--].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O","InChI":"InChI=1S/5Bi.4NO3.9H2O.O/c;;;;;4*2-1(3)4;;;;;;;;;;/h;;;;;;;;;9*1H2;/q5*+3;4*-1;;;;;;;;;;-2/p-9","InChIKey":"QGWDKKHSDXWPET-UHFFFAOYSA-E","Average Mass":1461.98,"Monoisotopic Mass":1461.87284}
{"CAS":"1224844-38-5","Substance Name":"Sapanisertib","Molecular Formula":"C15H15N7O","SMILES":"CC(C)N1N=C(C2=C1N=CN=C2N)C1=CC2=C(OC(N)=N2)C=C1","InChI":"InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)","InChIKey":"GYLDXIAOMVERTK-UHFFFAOYSA-N","Average Mass":309.333,"Monoisotopic Mass":309.13381}
{"CAS":"1821-33-6","Substance Name":"1-Benzoyl-3-phenylurea","IUPAC Name":"N-(Phenylcarbamoyl)benzamide","Molecular Formula":"C14H12N2O2","SMILES":"O=C(NC(=O)C1=CC=CC=C1)NC1=CC=CC=C1","InChI":"InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h1-10H,(H2,15,16,17,18)","InChIKey":"ZWYSLPOHOBPSLC-UHFFFAOYSA-N","Average Mass":240.262,"Monoisotopic Mass":240.08988}
{"CAS":"2285-16-7","Substance Name":"1,3-Dihydro-5-phenyl-7-(trifluoromethyl)-2H-1,4-benzodiazepin-2-one","IUPAC Name":"5-Phenyl-7-(trifluoromethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H11F3N2O","SMILES":"FC(F)(F)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C16H11F3N2O/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)","InChIKey":"UUBMOUNXQFMBQF-UHFFFAOYSA-N","Average Mass":304.272,"Monoisotopic Mass":304.08235}
{"CAS":"79055-68-8","Substance Name":"5-Phosphononorvaline","IUPAC Name":"5-Phosphono-D-norvaline","Molecular Formula":"C5H12NO5P","SMILES":"N[C@H](CCCP(O)(O)=O)C(O)=O","InChI":"InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/t4-/m1/s1","InChIKey":"VOROEQBFPPIACJ-SCSAIBSYSA-N","Average Mass":197.127,"Monoisotopic Mass":197.04531}
{"CAS":"59973-80-7","Substance Name":"Sulindac sulfone","IUPAC Name":"[(1Z)-5-Fluoro-1-{[4-(methanesulfonyl)phenyl]methylidene}-2-methyl-1H-inden-3-yl]acetic acid","Molecular Formula":"C20H17FO4S","SMILES":"CC1=C(CC(O)=O)C2=CC(F)=CC=C2\\C1=C/C1=CC=C(C=C1)S(C)(=O)=O","InChI":"InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-","InChIKey":"MVGSNCBCUWPVDA-MFOYZWKCSA-N","Average Mass":372.41,"Monoisotopic Mass":372.08316}
{"CAS":"642-83-1","Substance Name":"Aceglatone","IUPAC Name":"(3R,3aR,6S,6aR)-2,5-Dioxohexahydrofuro[3,2-b]furan-3,6-diyl diacetate (non-preferred name)","Molecular Formula":"C10H10O8","SMILES":"CC(=O)O[C@H]1[C@@H]2OC(=O)[C@H](OC(C)=O)[C@@H]2OC1=O","InChI":"InChI=1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3/t5-,6-,7-,8+/m1/s1","InChIKey":"ZOZKYEHVNDEUCO-XUTVFYLZSA-N","Average Mass":258.182,"Monoisotopic Mass":258.03757}
{"CAS":"6746-94-7","Substance Name":"Cyclopropylacetylene","IUPAC Name":"Ethynylcyclopropane","Molecular Formula":"C5H6","SMILES":"C#CC1CC1","InChI":"InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2","InChIKey":"NPTDXPDGUHAFKC-UHFFFAOYSA-N","Average Mass":66.103,"Monoisotopic Mass":66.04695}
{"CAS":"63968-82-1","Substance Name":"Kassinin","IUPAC Name":"alpha-Aspartylvalylprolyllysylseryl-alpha-aspartylglutaminylphenylalanylvalylglycylleucylmethioninamide","Molecular Formula":"C59H95N15O18S","SMILES":"CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CC(O)=O)C(C)C)C(C)C)C(N)=O","InChI":"InChI=1S/C59H95N15O18S/c1-30(2)24-38(53(86)66-35(49(63)82)20-23-93-7)65-44(77)28-64-58(91)47(31(3)4)72-55(88)39(25-33-14-9-8-10-15-33)69-52(85)37(18-19-43(62)76)67-54(87)40(27-46(80)81)70-56(89)41(29-75)71-51(84)36(16-11-12-21-60)68-57(90)42-17-13-22-74(42)59(92)48(32(5)6)73-50(83)34(61)26-45(78)79/h8-10,14-15,30-32,34-42,47-48,75H,11-13,16-29,60-61H2,1-7H3,(H2,62,76)(H2,63,82)(H,64,91)(H,65,77)(H,66,86)(H,67,87)(H,68,90)(H,69,85)(H,70,89)(H,71,84)(H,72,88)(H,73,83)(H,78,79)(H,80,81)","InChIKey":"NXTPETCPVNEEOP-UHFFFAOYSA-N","Average Mass":1334.56,"Monoisotopic Mass":1333.67002}
{"CAS":"119-75-5","Substance Name":"2-Nitrodiphenylamine","IUPAC Name":"2-Nitro-N-phenylaniline","Molecular Formula":"C12H10N2O2","SMILES":"[O-][N+](=O)C1=CC=CC=C1NC1=CC=CC=C1","InChI":"InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H","InChIKey":"RUKISNQKOIKZGT-UHFFFAOYSA-N","Average Mass":214.224,"Monoisotopic Mass":214.07423}
{"CAS":"3031-48-9","Substance Name":"Acetergamine","Molecular Formula":"C18H23N3O","SMILES":"CN1C[C@H](CNC(C)=O)C[C@H]2[C@H]1CC1=CNC3=CC=CC2=C13","InChIKey":"SGZVEWGAZGOWGP-XGWLTEMNSA-N","Average Mass":297.402,"Monoisotopic Mass":297.18411}
{"CAS":"147084-10-4","Substance Name":"11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carbaldehyde","IUPAC Name":"11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carbaldehyde","Molecular Formula":"C19H21N3O","SMILES":"CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12","InChI":"InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3","InChIKey":"MWTBKTRZPHJQLH-UHFFFAOYSA-N","Average Mass":307.397,"Monoisotopic Mass":307.16846}
{"CAS":"10361-79-2","Substance Name":"Praseodymium trichloride","IUPAC Name":"Praseodymium trichloride","Molecular Formula":"Cl3Pr","SMILES":"[Cl-].[Cl-].[Cl-].[Pr+3]","InChI":"InChI=1S/3ClH.Pr/h3*1H;/q;;;+3/p-3","InChIKey":"LHBNLZDGIPPZLL-UHFFFAOYSA-K","Average Mass":247.26,"Monoisotopic Mass":245.81422}
{"CAS":"104004-96-8","Substance Name":"Metapristone","IUPAC Name":"(1S,3aS,3bS,10R,11aS)-1-Hydroxy-11a-methyl-10-[4-(methylamino)phenyl]-1-(prop-1-yn-1-yl)-1,2,3,3a,3b,4,5,8,9,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C28H33NO2","SMILES":"CNC1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCC3=CC(=O)CCC3=C12","InChI":"InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1","InChIKey":"IBLXOBHABOVXDY-WKWWZUSTSA-N","Average Mass":415.577,"Monoisotopic Mass":415.25113}
{"CAS":"289-75-8","Substance Name":"Antimonin","IUPAC Name":"Stibinine","Molecular Formula":"C5H5Sb","SMILES":"C1=CC=[Sb]C=C1","InChI":"InChI=1S/C5H5.Sb/c1-3-5-4-2;/h1-5H;/b3-1?,5-4-;","InChIKey":"JRKNFVZITCJKDC-FNHJEZBOSA-N","Average Mass":186.855,"Monoisotopic Mass":185.94294}
{"CAS":"NOCAS_1045391","Substance Name":"Decarboxylated 8,5'-diferulic acid","Molecular Formula":"C19H18O6","SMILES":"COC1=CC(\\C=C\\C(O)=O)=CC(\\C=C\\C2=CC(OC)=C(O)C=C2)=C1O","InChI":"InChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+","InChIKey":"SLIMCXCSQXYCGL-JENUQAQBSA-N","Average Mass":342.347,"Monoisotopic Mass":342.11034}
{"CAS":"34086-50-5","Substance Name":"Alpinumisoflavone","IUPAC Name":"5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one","Molecular Formula":"C20H16O5","SMILES":"CC1(C)OC2=C(C=C1)C(O)=C1C(=O)C(=COC1=C2)C1=CC=C(O)C=C1","InChI":"InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3","InChIKey":"RQAMSFTXEFSBPK-UHFFFAOYSA-N","Average Mass":336.343,"Monoisotopic Mass":336.09977}
{"CAS":"561-76-2","Substance Name":"Properidine [INN:BAN:DCF]","IUPAC Name":"Propan-2-yl 1-methyl-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C16H23NO2","SMILES":"CC(C)OC(=O)C1(CCN(C)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C16H23NO2/c1-13(2)19-15(18)16(9-11-17(3)12-10-16)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3","InChIKey":"XJKQCILVUHXVIQ-UHFFFAOYSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"57-12-5","Substance Name":"Cyanide","IUPAC Name":"Cyanide","Molecular Formula":"CN","SMILES":"[C-]#N","InChI":"InChI=1S/CN/c1-2/q-1","InChIKey":"XFXPMWWXUTWYJX-UHFFFAOYSA-N","Average Mass":26.019,"Monoisotopic Mass":26.00362}
{"CAS":"75-73-0","Substance Name":"Carbon tetrafluoride","IUPAC Name":"Tetrafluoromethane","Molecular Formula":"CF4","SMILES":"FC(F)(F)F","InChI":"InChI=1S/CF4/c2-1(3,4)5","InChIKey":"TXEYQDLBPFQVAA-UHFFFAOYSA-N","Average Mass":88.005,"Monoisotopic Mass":87.99361}
{"CAS":"1321-74-0","Substance Name":"Divinylbenzene","SMILES":"*C=C.C=CC1=CC=CC=C1 |c:6,8,t:4,m:0:6.8|"}
{"CAS":"2216-49-1","Substance Name":"Triphenylmethyl","IUPAC Name":"Triphenylmethyl","Molecular Formula":"C19H15","SMILES":"C1=CC=C(C=C1)[C](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H15/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"OHSJPLSEQNCRLW-UHFFFAOYSA-N","Average Mass":243.329,"Monoisotopic Mass":243.11738}
{"CAS":"8047-15-2","Substance Name":"Saponins"}
{"CAS":"486-60-2","Substance Name":"Bergaptol","IUPAC Name":"4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one","Molecular Formula":"C11H6O4","SMILES":"OC1=C2C=CC(=O)OC2=CC2=C1C=CO2","InChI":"InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H","InChIKey":"GIJHDGJRTUSBJR-UHFFFAOYSA-N","Average Mass":202.165,"Monoisotopic Mass":202.02661}
{"CAS":"598-35-6","Substance Name":"2-Hydroxypropanal","IUPAC Name":"2-Hydroxypropanal","Molecular Formula":"C3H6O2","SMILES":"CC(O)C=O","InChI":"InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3","InChIKey":"BSABBBMNWQWLLU-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"65429-87-0","Substance Name":"4'-[3-(tert-Butylamino)-2-hydroxypropoxy]spiro[cyclohexane-1,2'-inden]-1'(3'H)-one","IUPAC Name":"4'-[3-(tert-Butylamino)-2-hydroxypropoxy]spiro[cyclohexane-1,2'-inden]-1'(3'H)-one","Molecular Formula":"C21H31NO3","SMILES":"CC(C)(C)NCC(O)COC1=CC=CC2=C1CC1(CCCCC1)C2=O","InChI":"InChI=1/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-17(18)12-21(19(16)24)10-5-4-6-11-21/h7-9,15,22-23H,4-6,10-14H2,1-3H3","InChIKey":"YLBMSIZZTJEEIO-UHFFFAOYSA-N","Average Mass":345.483,"Monoisotopic Mass":345.23039}
{"CAS":"705-86-2","Substance Name":"6-Pentyltetrahydro-2H-pyran-2-one","IUPAC Name":"6-Pentyloxan-2-one","Molecular Formula":"C10H18O2","SMILES":"CCCCCC1CCCC(=O)O1","InChI":"InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3","InChIKey":"GHBSPIPJMLAMEP-UHFFFAOYSA-N","Average Mass":170.252,"Monoisotopic Mass":170.13068}
{"CAS":"294-93-9","Substance Name":"1,4,7,10-Tetraoxacyclododecane","IUPAC Name":"1,4,7,10-Tetraoxacyclododecane","Molecular Formula":"C8H16O4","SMILES":"C1COCCOCCOCCO1","InChI":"InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2","InChIKey":"XQQZRZQVBFHBHL-UHFFFAOYSA-N","Average Mass":176.212,"Monoisotopic Mass":176.10486}
{"CAS":"21593-77-1","Substance Name":"S-Allylcysteine","IUPAC Name":"S-Prop-2-en-1-yl-L-cysteine","Molecular Formula":"C6H11NO2S","SMILES":"N[C@@H](CSCC=C)C(O)=O","InChI":"InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1","InChIKey":"ZFAHNWWNDFHPOH-YFKPBYRVSA-N","Average Mass":161.22,"Monoisotopic Mass":161.05105}
{"CAS":"5979-28-2","Substance Name":"C.I. Pigment Yellow 16","IUPAC Name":"N,N'-(3,3'-Dimethyl[1,1'-biphenyl]-4,4'-diyl)bis{2-[(2,4-dichlorophenyl)diazenyl]-3-oxobutanamide}","Molecular Formula":"C34H28Cl4N6O4","SMILES":"CC(=O)C(N=NC1=C(Cl)C=C(Cl)C=C1)C(=O)NC1=C(C)C=C(C=C1)C1=CC(C)=C(NC(=O)C(N=NC2=C(Cl)C=C(Cl)C=C2)C(C)=O)C=C1","InChI":"InChI=1/C34H28Cl4N6O4/c1-17-13-21(5-9-27(17)39-33(47)31(19(3)45)43-41-29-11-7-23(35)15-25(29)37)22-6-10-28(18(2)14-22)40-34(48)32(20(4)46)44-42-30-12-8-24(36)16-26(30)38/h5-16,31-32H,1-4H3,(H,39,47)(H,40,48)","InChIKey":"JFMYRCRXYIIGBB-UHFFFAOYSA-N","Average Mass":726.44,"Monoisotopic Mass":724.09261}
{"CAS":"90280-13-0","Substance Name":"2-[Bis(4-fluorophenyl)methanesulfinyl]acetamide","IUPAC Name":"2-[Bis(4-fluorophenyl)methanesulfinyl]acetamide","Molecular Formula":"C15H13F2NO2S","SMILES":"NC(=O)CS(=O)C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C15H13F2NO2S/c16-12-5-1-10(2-6-12)15(21(20)9-14(18)19)11-3-7-13(17)8-4-11/h1-8,15H,9H2,(H2,18,19)","InChIKey":"YEAQNUMCWMRYMU-UHFFFAOYSA-N","Average Mass":309.33,"Monoisotopic Mass":309.06351}
{"CAS":"71939-50-9","Substance Name":"Dihydroartemisinin","Molecular Formula":"C15H24O5","SMILES":"[H]O[C@H]1O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@H]1C)[C@@]24OO3","InChI":"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1","InChIKey":"BJDCWCLMFKKGEE-ISOSDAIHSA-N","Average Mass":284.352,"Monoisotopic Mass":284.16237}
{"CAS":"82009-34-5","Substance Name":"Cilastatin","IUPAC Name":"(2Z)-7-{[(2R)-2-Amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropane-1-carbonyl]amino}hept-2-enoic acid","Molecular Formula":"C16H26N2O5S","SMILES":"CC1(C)C[C@@H]1C(=O)N\\C(=C/CCCCSC[C@H](N)C(O)=O)C(O)=O","InChI":"InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1","InChIKey":"DHSUYTOATWAVLW-WFVMDLQDSA-N","Average Mass":358.45,"Monoisotopic Mass":358.15624}
{"CAS":"39624-81-2","Substance Name":"Cannabinodiol","Molecular Formula":"C21H26O2","SMILES":"CCCCCC1=CC(O)=C(C(O)=C1)C1=C(C=CC(C)=C1)C(C)=C","InChI":"InChI=1S/C21H26O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-13,22-23H,2,5-8H2,1,3-4H3","InChIKey":"TWKHUZXSTKISQC-UHFFFAOYSA-N","Average Mass":310.437,"Monoisotopic Mass":310.19328}
{"CAS":"4596-16-1","Substance Name":"17-Hydroxyprogesterone heptanoate","IUPAC Name":"3,20-Dioxopregn-4-en-17-yl heptanoate","Molecular Formula":"C28H42O4","SMILES":"CCCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C28H42O4/c1-5-6-7-8-9-25(31)32-28(19(2)29)17-14-24-22-11-10-20-18-21(30)12-15-26(20,3)23(22)13-16-27(24,28)4/h18,22-24H,5-17H2,1-4H3/t22-,23+,24+,26+,27+,28+/m1/s1","InChIKey":"NKJYZYWCGKSMSV-BDPSOKNUSA-N","Average Mass":442.64,"Monoisotopic Mass":442.30831}
{"CAS":"12124-97-9","Substance Name":"Ammonium bromide","IUPAC Name":"Ammonium bromide","Molecular Formula":"BrH4N","SMILES":"[NH4+].[Br-]","InChI":"InChI=1S/BrH.H3N/h1H;1H3","InChIKey":"SWLVFNYSXGMGBS-UHFFFAOYSA-N","Average Mass":97.943,"Monoisotopic Mass":96.95271}
{"CAS":"23693-35-8","Substance Name":"1-(4,5-Diethoxy-2-methoxyphenyl)-2-propanamine","IUPAC Name":"1-(4,5-Diethoxy-2-methoxyphenyl)propan-2-amine","Molecular Formula":"C14H23NO3","SMILES":"CCOC1=C(OCC)C=C(OC)C(CC(C)N)=C1","InChI":"InChI=1/C14H23NO3/c1-5-17-13-8-11(7-10(3)15)12(16-4)9-14(13)18-6-2/h8-10H,5-7,15H2,1-4H3","InChIKey":"LKJRFMXILZHUHU-UHFFFAOYSA-N","Average Mass":253.342,"Monoisotopic Mass":253.16779}
{"CAS":"28664-35-9","Substance Name":"4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one","IUPAC Name":"3-Hydroxy-4,5-dimethylfuran-2(5H)-one","Molecular Formula":"C6H8O3","SMILES":"CC1OC(=O)C(O)=C1C","InChI":"InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3","InChIKey":"UNYNVICDCJHOPO-UHFFFAOYSA-N","Average Mass":128.127,"Monoisotopic Mass":128.04734}
{"CAS":"12083-48-6","Substance Name":"Vanadocene dichloride","IUPAC Name":"Di(cyclopenta-2,4-dien-2-id-1-yl)vanadium(4+) dichloride","Molecular Formula":"C10H8Cl2V","SMILES":"[Cl-].[Cl-].[V+4](C1C=CC=[C-]1)C1C=CC=[C-]1","InChI":"InChI=1/2C5H4.2ClH.V/c2*1-2-4-5-3-1;;;/h2*1-4H;2*1H;/q2*-1;;;+4/p-2","InChIKey":"AEHNLZQIRLLVJE-UHFFFAOYSA-L","Average Mass":250.02,"Monoisotopic Mass":248.94426}
{"CAS":"945966-46-1","Substance Name":"Apararenone","Molecular Formula":"C17H17FN2O4S","SMILES":"CC1(C)OC2=CC(NS(C)(=O)=O)=CC=C2N(C2=CC=C(F)C=C2)C1=O","InChI":"InChI=1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3","InChIKey":"AZNHWXAFPBYFGH-UHFFFAOYSA-N","Average Mass":364.39,"Monoisotopic Mass":364.08931}
{"CAS":"3568-94-3","Substance Name":"4-Methylaminorex","IUPAC Name":"4-Methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine","Molecular Formula":"C10H12N2O","SMILES":"CC1N=C(N)OC1C1=CC=CC=C1","InChI":"InChI=1/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)","InChIKey":"LJQBMYDFWFGESC-UHFFFAOYSA-N","Average Mass":176.219,"Monoisotopic Mass":176.09496}
{"CAS":"407-84-1","Substance Name":"Selenopyrylium","IUPAC Name":"Selenopyran-1-ium","Molecular Formula":"C5H5Se","SMILES":"C1=CC=[Se+]C=C1","InChI":"InChI=1S/C5H5Se/c1-2-4-6-5-3-1/h1-5H/q+1","InChIKey":"GSMVXZUBBCEROW-UHFFFAOYSA-N","Average Mass":144.065,"Monoisotopic Mass":144.9551}
{"CAS":"14000-31-8","Substance Name":"Diphosphate","IUPAC Name":"Diphosphate","Molecular Formula":"O7P2","SMILES":"[O-]P([O-])(=O)OP([O-])([O-])=O","InChI":"InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4","InChIKey":"XPPKVPWEQAFLFU-UHFFFAOYSA-J","Average Mass":173.943,"Monoisotopic Mass":173.91412}
{"CAS":"516-29-0","Substance Name":"Euphane","Molecular Formula":"C30H54","SMILES":"[H][C@]1(CC[C@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23+,24+,25-,26+,28-,29+,30-/m1/s1","InChIKey":"ZQIOPEXWVBIZAV-RRKMEGOCSA-N","Average Mass":414.762,"Monoisotopic Mass":414.42255}
{"CAS":"7446-16-4","Substance Name":"Radium sulfate","Molecular Formula":"O4RaS","SMILES":"[Ra++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S.Ra/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2","InChIKey":"MXQFUMUIEZBICJ-UHFFFAOYSA-L","Average Mass":322.06,"Monoisotopic Mass":321.952}
{"CAS":"12018-22-3","Substance Name":"Chromium sulfide (Cr2S3)","IUPAC Name":"Chromium(3+) sulfide (2/3)","Molecular Formula":"Cr2S3","SMILES":"[S--].[S--].[S--].[Cr+3].[Cr+3]","InChI":"InChI=1S/2Cr.3S/q2*+3;3*-2","InChIKey":"DBULDCSVZCUQIR-UHFFFAOYSA-N","Average Mass":200.17,"Monoisotopic Mass":199.79723}
{"CAS":"12136-91-3","Substance Name":"Phosphorus nitride (P3N5)"}
{"CAS":"1972-08-3","Substance Name":"Tetrahydrocannabinol","IUPAC Name":"(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C21H30O2","SMILES":"[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21","InChI":"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1","InChIKey":"CYQFCXCEBYINGO-IAGOWNOFSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"77164-20-6","Substance Name":"Levomoprolol","IUPAC Name":"(2S)-1-(2-Methoxyphenoxy)-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C13H21NO3","SMILES":"COC1=CC=CC=C1OC[C@@H](O)CNC(C)C","InChI":"InChI=1S/C13H21NO3/c1-10(2)14-8-11(15)9-17-13-7-5-4-6-12(13)16-3/h4-7,10-11,14-15H,8-9H2,1-3H3/t11-/m0/s1","InChIKey":"LFTFGCDECFPSQD-NSHDSACASA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"506-78-5","Substance Name":"Cyanogen iodide","IUPAC Name":"Carbononitridic iodide","Molecular Formula":"CIN","SMILES":"IC#N","InChI":"InChI=1S/CIN/c2-1-3","InChIKey":"WPBXOELOQKLBDF-UHFFFAOYSA-N","Average Mass":152.922,"Monoisotopic Mass":152.90754}
{"CAS":"81-16-3","Substance Name":"2-Amino-1-naphthalenesulfonic acid","IUPAC Name":"2-Aminonaphthalene-1-sulfonic acid","Molecular Formula":"C10H9NO3S","SMILES":"NC1=CC=C2C=CC=CC2=C1S(O)(=O)=O","InChI":"InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)","InChIKey":"GWIAAIUASRVOIA-UHFFFAOYSA-N","Average Mass":223.25,"Monoisotopic Mass":223.03031}
{"CAS":"94-81-5","Substance Name":"Thitrol","IUPAC Name":"4-(4-Chloro-2-methylphenoxy)butanoic acid","Molecular Formula":"C11H13ClO3","SMILES":"CC1=C(OCCCC(O)=O)C=CC(Cl)=C1","InChI":"InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)","InChIKey":"LLWADFLAOKUBDR-UHFFFAOYSA-N","Average Mass":228.67,"Monoisotopic Mass":228.05532}
{"CAS":"34184-58-2","Substance Name":"6-Fluoro-16-methylidene-3,20-dioxopregna-4,6-dien-17-yl acetate","IUPAC Name":"6-Fluoro-16-methylidene-3,20-dioxo-9beta,10alpha-pregna-4,6-dien-17-yl acetate","Molecular Formula":"C24H29FO4","SMILES":"[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=C(F)C2=CC(=O)CC[C@@]12C","InChI":"InChI=1S/C24H29FO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-12,17-19H,1,6-10H2,2-5H3/t17-,18-,19+,22+,23+,24+/m1/s1","InChIKey":"XSSIGSNQDKHHLD-JBARXXBASA-N","Average Mass":400.49,"Monoisotopic Mass":400.20499}
{"CAS":"23757-42-8","Substance Name":"Midaflur","IUPAC Name":"2,2,5,5-Tetrakis(trifluoromethyl)-2,5-dihydro-1H-imidazol-4-amine","Molecular Formula":"C7H3F12N3","SMILES":"NC1=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)","InChIKey":"KYWMWUUMCDZISK-UHFFFAOYSA-N","Average Mass":357.103,"Monoisotopic Mass":357.01353}
{"CAS":"19465-88-4","Substance Name":"Calcium azide (Ca(N3)2)","IUPAC Name":"Calcium diazide","Molecular Formula":"CaN6","SMILES":"[Ca++].[N-]=[N+]=[N-].[N-]=[N+]=[N-]","InChI":"InChI=1S/Ca.2N3/c;2*1-3-2/q+2;2*-1","InChIKey":"UETLMBWMVIQIGU-UHFFFAOYSA-N","Average Mass":124.12,"Monoisotopic Mass":123.98104}
{"CAS":"685-63-2","Substance Name":"Hexafluorobutadiene","IUPAC Name":"1,1,2,3,4,4-Hexafluorobuta-1,3-diene","Molecular Formula":"C4F6","SMILES":"FC(F)=C(F)C(F)=C(F)F","InChI":"InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10","InChIKey":"LGPPATCNSOSOQH-UHFFFAOYSA-N","Average Mass":162.034,"Monoisotopic Mass":161.99042}
{"CAS":"3567-66-6","Substance Name":"D&C Red No. 33","IUPAC Name":"Disodium 5-amino-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate","Molecular Formula":"C16H11N3Na2O7S2","SMILES":"[Na+].[Na+].NC1=CC(=CC2=C1C(O)=C(N=NC1=CC=CC=C1)C(=C2)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C16H13N3O7S2.2Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;;/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2","InChIKey":"LQJVOKWHGUAUHK-UHFFFAOYSA-L","Average Mass":467.38,"Monoisotopic Mass":466.98338}
{"CAS":"132539-06-1","Substance Name":"Olanzapine","IUPAC Name":"2-Methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine","Molecular Formula":"C17H20N4S","SMILES":"CN1CCN(CC1)C1=NC2=C(NC3=C1C=C(C)S3)C=CC=C2","InChI":"InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3","InChIKey":"KVWDHTXUZHCGIO-UHFFFAOYSA-N","Average Mass":312.44,"Monoisotopic Mass":312.14087}
{"CAS":"135531-86-1","Substance Name":"Camalexin","Molecular Formula":"C11H8N2S","SMILES":"N1C=C(C2=NC=CS2)C2=CC=CC=C12","InChI":"InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H","InChIKey":"IYODIJVWGPRBGQ-UHFFFAOYSA-N","Average Mass":200.26,"Monoisotopic Mass":200.04082}
{"CAS":"525-79-1","Substance Name":"Kinetin","IUPAC Name":"N-[(Furan-2-yl)methyl]-1H-purin-6-amine","Molecular Formula":"C10H9N5O","SMILES":"C(NC1=C2N=CN=C2N=CN1)C1=CC=CO1","InChI":"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)","InChIKey":"QANMHLXAZMSUEX-UHFFFAOYSA-N","Average Mass":215.216,"Monoisotopic Mass":215.08071}
{"CAS":"78-09-1","Substance Name":"Ethane, 1,1',1'',1'''-[methanetetrayltetrakis(oxy)]tetrakis-","IUPAC Name":"(Triethoxymethoxy)ethane","Molecular Formula":"C9H20O4","SMILES":"CCOC(OCC)(OCC)OCC","InChI":"InChI=1S/C9H20O4/c1-5-10-9(11-6-2,12-7-3)13-8-4/h5-8H2,1-4H3","InChIKey":"CWLNAJYDRSIKJS-UHFFFAOYSA-N","Average Mass":192.255,"Monoisotopic Mass":192.13616}
{"CAS":"6407-75-6","Substance Name":"Pigment Yellow 10","IUPAC Name":"4-[(2,5-Dichlorophenyl)diazenyl]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one","Molecular Formula":"C16H12Cl2N4O","SMILES":"CC1=NN(C(=O)C1N=NC1=CC(Cl)=CC=C1Cl)C1=CC=CC=C1","InChI":"InChI=1/C16H12Cl2N4O/c1-10-15(20-19-14-9-11(17)7-8-13(14)18)16(23)22(21-10)12-5-3-2-4-6-12/h2-9,15H,1H3","InChIKey":"SYIDJAUAPDQFRN-UHFFFAOYSA-N","Average Mass":347.2,"Monoisotopic Mass":346.03882}
{"CAS":"24333-19-5","Substance Name":"2,5-Dimethoxy-4-methylphenethylamine","IUPAC Name":"2-(2,5-Dimethoxy-4-methylphenyl)ethan-1-amine","Molecular Formula":"C11H17NO2","SMILES":"COC1=CC(CCN)=C(OC)C=C1C","InChI":"InChI=1S/C11H17NO2/c1-8-6-11(14-3)9(4-5-12)7-10(8)13-2/h6-7H,4-5,12H2,1-3H3","InChIKey":"UNQQFDCVEMVQHM-UHFFFAOYSA-N","Average Mass":195.262,"Monoisotopic Mass":195.12593}
{"CAS":"125-40-6","Substance Name":"Butabarbital","IUPAC Name":"5-(Butan-2-yl)-5-ethyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C10H16N2O3","SMILES":"CCC(C)C1(CC)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)","InChIKey":"ZRIHAIZYIMGOAB-UHFFFAOYSA-N","Average Mass":212.249,"Monoisotopic Mass":212.11609}
{"CAS":"60-80-0","Substance Name":"Phenazone","IUPAC Name":"1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one","Molecular Formula":"C11H12N2O","SMILES":"CN1N(C(=O)C=C1C)C1=CC=CC=C1","InChI":"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","InChIKey":"VEQOALNAAJBPNY-UHFFFAOYSA-N","Average Mass":188.23,"Monoisotopic Mass":188.09496}
{"CAS":"159351-69-6","Substance Name":"Everolimus","IUPAC Name":"(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-Dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,\n13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone","Molecular Formula":"C53H83NO14","SMILES":"[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCCO)[C@@H](C1)OC","InChI":"InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1","InChIKey":"HKVAMNSJSFKALM-GKUWKFKPSA-N","Average Mass":958.24,"Monoisotopic Mass":957.58136}
{"CAS":"NOCAS_1045773","Substance Name":"Quercinol","Molecular Formula":"C11H14O3","SMILES":"CO[C@]1(C)CCC2=C(O1)C=CC(O)=C2","InChI":"InChI=1S/C11H14O3/c1-11(13-2)6-5-8-7-9(12)3-4-10(8)14-11/h3-4,7,12H,5-6H2,1-2H3/t11-/m0/s1","InChIKey":"REBBXRXJAYDFHV-NSHDSACASA-N","Average Mass":194.23,"Monoisotopic Mass":194.09429}
{"CAS":"15245-44-0","Substance Name":"Lead trinitroresorcinate","Molecular Formula":"C6HN3O8Pb","SMILES":"[Pb++].[O-]C1=C(C([O-])=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H3N3O8.Pb/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2/p-2","InChIKey":"WETZJIOEDGMBMA-UHFFFAOYSA-L","Average Mass":450.3,"Monoisotopic Mass":450.95302}
{"CAS":"624-91-9","Substance Name":"Methyl nitrite","IUPAC Name":"Methyl nitrite","Molecular Formula":"CH3NO2","SMILES":"CON=O","InChI":"InChI=1S/CH3NO2/c1-4-2-3/h1H3","InChIKey":"BLLFVUPNHCTMSV-UHFFFAOYSA-N","Average Mass":61.04,"Monoisotopic Mass":61.01638}
{"CAS":"14014-88-1","Substance Name":"Ruthenium(III) bromide","IUPAC Name":"Ruthenium(3+) tribromide","Molecular Formula":"Br3Ru","SMILES":"[Br-].[Br-].[Br-].[Ru+3]","InChI":"InChI=1S/3BrH.Ru/h3*1H;/q;;;+3/p-3","InChIKey":"WYRXRHOISWEUST-UHFFFAOYSA-K","Average Mass":340.78,"Monoisotopic Mass":338.65936}
{"CAS":"14921-00-7","Substance Name":"2,4,6-Tribromo-1,3,5-triazine","IUPAC Name":"2,4,6-Tribromo-1,3,5-triazine","Molecular Formula":"C3Br3N3","SMILES":"BrC1=NC(Br)=NC(Br)=N1","InChI":"InChI=1S/C3Br3N3/c4-1-7-2(5)9-3(6)8-1","InChIKey":"VHYBUUMUUNCHCK-UHFFFAOYSA-N","Average Mass":317.766,"Monoisotopic Mass":314.76424}
{"CAS":"463-88-7","Substance Name":"Neurine","IUPAC Name":"N,N,N-Trimethylethenaminium hydroxide","Molecular Formula":"C5H13NO","SMILES":"[OH-].C[N+](C)(C)C=C","InChI":"InChI=1S/C5H12N.H2O/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H2/q+1;/p-1","InChIKey":"NIPLIJLVGZCKMP-UHFFFAOYSA-M","Average Mass":103.165,"Monoisotopic Mass":103.09971}
{"CAS":"53-18-9","Substance Name":"Bietaserpine","IUPAC Name":"Methyl 1-[2-(diethylamino)ethyl]-11,17alpha-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate","Molecular Formula":"C39H53N3O9","SMILES":"CCN(CC)CCN1C2=C(C=CC(OC)=C2)C2=C1[C@H]1C[C@H]3[C@H](C[C@@H](OC(=O)C4=CC(OC)=C(OC)C(OC)=C4)[C@H](OC)[C@H]3C(=O)OC)CN1CC2","InChI":"InChI=1S/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3/t24-,28+,30-,33-,34+,37+/m1/s1","InChIKey":"WFTSRDISOMSAQC-ZNFOTRSXSA-N","Average Mass":707.865,"Monoisotopic Mass":707.37818}
{"CAS":"89873-36-9","Substance Name":"Methanofuran","Molecular Formula":"C34H44N4O15","SMILES":"NCC1=CC(COC2=CC=C(CCNC(=O)CCC(NC(=O)CCC(NC(=O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C=C2)=CO1","InChI":"InChI=1/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)","InChIKey":"CKRUWFDORAQSRC-UHFFFAOYNA-N","Average Mass":748.739,"Monoisotopic Mass":748.28032}
{"CAS":"127-91-3","Substance Name":"beta-Pinene","IUPAC Name":"6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptane","Molecular Formula":"C10H16","SMILES":"CC1(C)C2CC1C(=C)CC2","InChI":"InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","InChIKey":"WTARULDDTDQWMU-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"95-16-9","Substance Name":"Benzothiazole","IUPAC Name":"1,3-Benzothiazole","Molecular Formula":"C7H5NS","SMILES":"S1C=NC2=CC=CC=C12","InChI":"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","InChIKey":"IOJUPLGTWVMSFF-UHFFFAOYSA-N","Average Mass":135.18,"Monoisotopic Mass":135.01427}
{"CAS":"68379-02-2","Substance Name":"Clofilium","IUPAC Name":"N-[4-(4-Chlorophenyl)butyl]-N,N-diethylheptan-1-aminium","Molecular Formula":"C21H37ClN","SMILES":"CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1","InChIKey":"WPSYTTKBGAZSCX-UHFFFAOYSA-N","Average Mass":338.98,"Monoisotopic Mass":338.2609}
{"CAS":"1151-98-0","Substance Name":"Apigeninidin","IUPAC Name":"7-Hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-5-olate--hydrogen chloride (1/1)","Molecular Formula":"C15H11ClO4","SMILES":"Cl.OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC([O-])=C2C=C1","InChI":"InChI=1S/C15H10O4.ClH/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14;/h1-8H,(H2-,16,17,18);1H","InChIKey":"GYQDOAKHUGURPD-UHFFFAOYSA-N","Average Mass":290.7,"Monoisotopic Mass":290.03459}
{"CAS":"5108-94-1","Substance Name":"(16beta,17beta)-3-Methoxy-16-methylestra-1(10),2,4-triene-16,17-diol","IUPAC Name":"3-Methoxy-16alpha-methylestra-1(10),2,4-triene-16beta,17beta-diol","Molecular Formula":"C20H28O3","SMILES":"[H][C@@]12C[C@](C)(O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1","InChIKey":"OOVXZFCPCSVSEM-NADOGSGZSA-N","Average Mass":316.441,"Monoisotopic Mass":316.20385}
{"CAS":"134564-82-2","Substance Name":"Befloxatone","IUPAC Name":"(5R)-5-(Methoxymethyl)-3-{4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl}-1,3-oxazolidin-2-one","Molecular Formula":"C15H18F3NO5","SMILES":"COC[C@H]1CN(C(=O)O1)C1=CC=C(OCC[C@@H](O)C(F)(F)F)C=C1","InChI":"InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1","InChIKey":"IALVDLPLCLFBCF-CHWSQXEVSA-N","Average Mass":349.306,"Monoisotopic Mass":349.11371}
{"CAS":"2137-18-0","Substance Name":"Gestonorone","IUPAC Name":"17-Hydroxy-19-norpregn-4-ene-3,20-dione","Molecular Formula":"C20H28O3","SMILES":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"GTFUITFQDGVJSK-XGXHKTLJSA-N","Average Mass":316.441,"Monoisotopic Mass":316.20385}
{"CAS":"27581-02-8","Substance Name":"Idropranolol","IUPAC Name":"1-[(5,6-Dihydronaphthalen-1-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol","Molecular Formula":"C16H23NO2","SMILES":"CC(C)NCC(O)COC1=CC=CC2=C1C=CCC2","InChI":"InChI=1/C16H23NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h4-5,7-9,12,14,17-18H,3,6,10-11H2,1-2H3","InChIKey":"JKLYFQUDQSQWRB-UHFFFAOYSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"33996-33-7","Substance Name":"Oxaceprol","IUPAC Name":"(4R)-1-Acetyl-4-hydroxy-L-proline","Molecular Formula":"C7H11NO4","SMILES":"CC(=O)N1C[C@H](O)C[C@H]1C(O)=O","InChI":"InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1","InChIKey":"BAPRUDZDYCKSOQ-RITPCOANSA-N","Average Mass":173.168,"Monoisotopic Mass":173.06881}
{"CAS":"57-62-5","Substance Name":"Chlortetracycline","IUPAC Name":"(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C22H23ClN2O8","SMILES":"[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(C(Cl)=CC=C1O)[C@@]3(C)O","InChI":"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1","InChIKey":"CYDMQBQPVICBEU-XRNKAMNCSA-N","Average Mass":478.88,"Monoisotopic Mass":478.11429}
{"CAS":"4260-20-2","Substance Name":"3-(2-Bromophenyl)-2-methyl-4(3H)-quinazolinone","IUPAC Name":"3-(2-Bromophenyl)-2-methylquinazolin-4(3H)-one","Molecular Formula":"C15H11BrN2O","SMILES":"CC1=NC2=CC=CC=C2C(=O)N1C1=CC=CC=C1Br","InChI":"InChI=1S/C15H11BrN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3","InChIKey":"NBUSAPJNASSKBP-UHFFFAOYSA-N","Average Mass":315.17,"Monoisotopic Mass":314.00548}
{"CAS":"629-59-4","Substance Name":"Tetradecane","IUPAC Name":"Tetradecane","Molecular Formula":"C14H30","SMILES":"CCCCCCCCCCCCCC","InChI":"InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChIKey":"BGHCVCJVXZWKCC-UHFFFAOYSA-N","Average Mass":198.394,"Monoisotopic Mass":198.23475}
{"CAS":"6466-67-7","Substance Name":"Psilostachyin C","IUPAC Name":"(3aS,6S,6aS,10aR,10bR)-6,10a-Dimethyl-3-methylidenedecahydrofuro[3',2':6,7]cyclohepta[1,2-b]pyran-2,9-dione","Molecular Formula":"C15H20O4","SMILES":"[H][C@@]12CC[C@H](C)[C@]3([H])CCC(=O)O[C@@]3(C)[C@]1([H])OC(=O)C2=C","InChI":"InChI=1S/C15H20O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15+/m0/s1","InChIKey":"FZYIWDQVFMUXPW-OEAYZANCSA-N","Average Mass":264.321,"Monoisotopic Mass":264.13616}
{"CAS":"16752-77-5","Substance Name":"Methomyl","IUPAC Name":"Methyl N-[(methylcarbamoyl)oxy]ethanimidothioate","Molecular Formula":"C5H10N2O2S","SMILES":"CNC(=O)ON=C(C)SC","InChI":"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)","InChIKey":"UHXUZOCRWCRNSJ-UHFFFAOYSA-N","Average Mass":162.21,"Monoisotopic Mass":162.0463}
{"CAS":"2531-04-6","Substance Name":"Piperylone","IUPAC Name":"4-Ethyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1,2-dihydro-3H-pyrazol-3-one","Molecular Formula":"C17H23N3O","SMILES":"CCC1=C(NN(C2CCN(C)CC2)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C17H23N3O/c1-3-15-16(13-7-5-4-6-8-13)18-20(17(15)21)14-9-11-19(2)12-10-14/h4-8,14,18H,3,9-12H2,1-2H3","InChIKey":"LBFGQUCAQWAFNN-UHFFFAOYSA-N","Average Mass":285.391,"Monoisotopic Mass":285.18411}
{"CAS":"14032-66-7","Substance Name":"5-Hydroxyfuran-2(5H)-one","IUPAC Name":"5-Hydroxyfuran-2(5H)-one","Molecular Formula":"C4H4O3","SMILES":"OC1OC(=O)C=C1","InChI":"InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-3,5H","InChIKey":"DUAZKLYNTLDKQK-UHFFFAOYSA-N","Average Mass":100.073,"Monoisotopic Mass":100.01604}
{"CAS":"599-52-0","Substance Name":"Hexachloro-2,5-cyclohexadienone","IUPAC Name":"2,3,4,4,5,6-Hexachlorocyclohexa-2,5-dien-1-one","Molecular Formula":"C6Cl6O","SMILES":"ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C(Cl)C1=O","InChI":"InChI=1S/C6Cl6O/c7-1-3(13)2(8)5(10)6(11,12)4(1)9","InChIKey":"SLKWROUNLHVIIQ-UHFFFAOYSA-N","Average Mass":300.77,"Monoisotopic Mass":297.80803}
{"CAS":"106-92-3","Substance Name":"Allyl glycidyl ether","IUPAC Name":"2-{[(Prop-2-en-1-yl)oxy]methyl}oxirane","Molecular Formula":"C6H10O2","SMILES":"C=CCOCC1CO1","InChI":"InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2","InChIKey":"LSWYGACWGAICNM-UHFFFAOYSA-N","Average Mass":114.144,"Monoisotopic Mass":114.06808}
{"CAS":"72432-03-2","Substance Name":"Miglitol","IUPAC Name":"(2R,3R,4R,5S)-1-(2-Hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol","Molecular Formula":"C8H17NO5","SMILES":"OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO","InChI":"InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1","InChIKey":"IBAQFPQHRJAVAV-ULAWRXDQSA-N","Average Mass":207.226,"Monoisotopic Mass":207.11067}
{"CAS":"1486-67-5","Substance Name":"Annulatin","IUPAC Name":"5,7-Dihydroxy-3-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O8","SMILES":"COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3","InChIKey":"XWTLYULBWZQAAZ-UHFFFAOYSA-N","Average Mass":332.264,"Monoisotopic Mass":332.05322}
{"CAS":"118-75-2","Substance Name":"Chloranil","IUPAC Name":"2,3,5,6-Tetrachlorocyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C6Cl4O2","SMILES":"ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O","InChI":"InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11","InChIKey":"UGNWTBMOAKPKBL-UHFFFAOYSA-N","Average Mass":245.86,"Monoisotopic Mass":243.86524}
{"CAS":"78-59-1","Substance Name":"Isophorone","IUPAC Name":"3,5,5-Trimethylcyclohex-2-en-1-one","Molecular Formula":"C9H14O","SMILES":"CC1=CC(=O)CC(C)(C)C1","InChI":"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3","InChIKey":"HJOVHMDZYOCNQW-UHFFFAOYSA-N","Average Mass":138.21,"Monoisotopic Mass":138.10447}
{"CAS":"4360-12-7","Substance Name":"Ajmaline","IUPAC Name":"(17R)-Ajmalan-17,21alpha-diol","Molecular Formula":"C20H26N2O2","SMILES":"[H][C@]12C[C@]34[C@H](O)[C@@]1([H])[C@@]1([H])C[C@]([H])(N2[C@H](O)[C@H]1CC)[C@]3([H])N(C)C1=CC=CC=C41","InChI":"InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16+,17-,18+,19+,20+/m0/s1","InChIKey":"CJDRUOGAGYHKKD-OVXZWHIBSA-N","Average Mass":326.44,"Monoisotopic Mass":326.19943}
{"CAS":"73677-19-7","Substance Name":"Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, mixt. with 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide","IUPAC Name":"2-(4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide--2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzene-1-sulfonamide (1/1)","Molecular Formula":"C28H33ClN4O7S","SMILES":"CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1.NS(=O)(=O)C1=CC(=CC=C1Cl)C1(O)NC(=O)C2=C1C=CC=C2","InChI":"InChI=1/C14H11ClN2O4S.C14H22N2O3/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14;1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h1-7,19H,(H,17,18)(H2,16,20,21);3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)","InChIKey":"GEGCOFDJWXJACT-UHFFFAOYSA-N","Average Mass":605.1,"Monoisotopic Mass":604.17585}
{"CAS":"57801-95-3","Substance Name":"Flubrotizolam","IUPAC Name":"2-Bromo-4-(2-fluorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine","Molecular Formula":"C15H10BrFN4S","SMILES":"CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1F","InChI":"InChI=1S/C15H10BrFN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3","InChIKey":"VOZDBDBHBXLWCG-UHFFFAOYSA-N","Average Mass":377.24,"Monoisotopic Mass":375.97936}
{"CAS":"868540-17-4","Substance Name":"Carfilzomib","IUPAC Name":"N-{(2S)-2-[2-(Morpholin-4-yl)acetamido]-4-phenylbutanoyl}-L-leucyl-N-{(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}-L-phenylalaninamide","Molecular Formula":"C40H57N5O7","SMILES":"CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1","InChI":"InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1","InChIKey":"BLMPQMFVWMYDKT-NZTKNTHTSA-N","Average Mass":719.924,"Monoisotopic Mass":719.4258}
{"CAS":"10544-72-6","Substance Name":"Nitrogen tetroxide","Molecular Formula":"N2O4","SMILES":"[O-][N+](=O)[N+]([O-])=O","InChI":"InChI=1S/N2O4/c3-1(4)2(5)6","InChIKey":"WFPZPJSADLPSON-UHFFFAOYSA-N","Average Mass":92.01,"Monoisotopic Mass":91.98581}
{"CAS":"54025-36-4","Substance Name":"19-Nortestosterone nitrosocarbamate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl (2-chloroethyl)nitrosocarbamate","Molecular Formula":"C21H29ClN2O4","SMILES":"CC12CCC3C(CCC4=CC(=O)CCC34)C1CC[C@@H]2OC(=O)N(CCCl)N=O","InChI":"InChI=1S/C21H29ClN2O4/c1-21-9-8-16-15-5-3-14(25)12-13(15)2-4-17(16)18(21)6-7-19(21)28-20(26)24(23-27)11-10-22/h12,15-19H,2-11H2,1H3/t15?,16?,17?,18?,19-,21?/m0/s1","InChIKey":"KTQUNVRSLAGBSY-WLGSGIEKSA-N","Average Mass":408.92,"Monoisotopic Mass":408.18158}
{"CAS":"137-43-9","Substance Name":"Cyclopentane, bromo-","IUPAC Name":"Bromocyclopentane","Molecular Formula":"C5H9Br","SMILES":"BrC1CCCC1","InChI":"InChI=1S/C5H9Br/c6-5-3-1-2-4-5/h5H,1-4H2","InChIKey":"BRTFVKHPEHKBQF-UHFFFAOYSA-N","Average Mass":149.031,"Monoisotopic Mass":147.98876}
{"CAS":"103255-66-9","Substance Name":"Pazinaclone","IUPAC Name":"2-(7-Chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindol-1-one","Molecular Formula":"C25H23ClN4O4","SMILES":"ClC1=NC2=NC(=CC=C2C=C1)N1C(CC(=O)N2CCC3(CC2)OCCO3)C2=CC=CC=C2C1=O","InChI":"InChI=1/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2","InChIKey":"DPGKFACWOCLTCA-UHFFFAOYSA-N","Average Mass":478.93,"Monoisotopic Mass":478.14078}
{"CAS":"476-66-4","Substance Name":"Ellagic acid","IUPAC Name":"2,3,7,8-Tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione","Molecular Formula":"C14H6O8","SMILES":"OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O","InChI":"InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H","InChIKey":"AFSDNFLWKVMVRB-UHFFFAOYSA-N","Average Mass":302.194,"Monoisotopic Mass":302.00627}
{"CAS":"273404-37-8","Substance Name":"N-(4-Amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl]-L-prolinamide","IUPAC Name":"N-(4-Amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-L-prolinamide","Molecular Formula":"C24H33ClN4O6","SMILES":"CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC(Cl)=C(N)C=C1)C(C)(C)C","InChI":"InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1","InChIKey":"SJDDOCKBXFJEJB-MOKWFATOSA-N","Average Mass":509,"Monoisotopic Mass":508.20886}
{"CAS":"1968-05-4","Substance Name":"3,3,-Diindolylmethane","IUPAC Name":"3,3'-Methylenedi(1H-indole)","Molecular Formula":"C17H14N2","SMILES":"C(C1=CNC2=C1C=CC=C2)C1=CNC2=C1C=CC=C2","InChI":"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2","InChIKey":"VFTRKSBEFQDZKX-UHFFFAOYSA-N","Average Mass":246.313,"Monoisotopic Mass":246.1157}
{"CAS":"982-24-1","Substance Name":"Clopenthixol","IUPAC Name":"2-{4-[3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethan-1-ol","Molecular Formula":"C22H25ClN2OS","SMILES":"OCCN1CCN(CCC=C2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1","InChI":"InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2","InChIKey":"WFPIAZLQTJBIFN-UHFFFAOYSA-N","Average Mass":400.97,"Monoisotopic Mass":400.13761}
{"CAS":"126885-21-0","Substance Name":"Disulfur dioxide","Molecular Formula":"O2S2","SMILES":"O=[S][S]=O","InChI":"InChI=1S/O2S2/c1-3-4-2","InChIKey":"AXYLJRYHRATPSG-UHFFFAOYSA-N","Average Mass":96.12,"Monoisotopic Mass":95.93397}
{"CAS":"905579-51-3","Substance Name":"Pevonedistat","Molecular Formula":"C21H25N5O4S","SMILES":"[H][C@@]1(COS(N)(=O)=O)C[C@H](C[C@@H]1O)N1C=CC2=C(N[C@H]3CCC4=C3C=CC=C4)N=CN=C12","InChI":"InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1","InChIKey":"MPUQHZXIXSTTDU-QXGSTGNESA-N","Average Mass":443.52,"Monoisotopic Mass":443.16273}
{"CAS":"624-73-7","Substance Name":"Ethane, 1,2-diiodo-","IUPAC Name":"1,2-Diiodoethane","Molecular Formula":"C2H4I2","SMILES":"ICCI","InChI":"InChI=1S/C2H4I2/c3-1-2-4/h1-2H2","InChIKey":"GBBZLMLLFVFKJM-UHFFFAOYSA-N","Average Mass":281.863,"Monoisotopic Mass":281.84024}
{"CAS":"51-45-6","Substance Name":"Histamine","IUPAC Name":"2-(1H-Imidazol-5-yl)ethan-1-amine","Molecular Formula":"C5H9N3","SMILES":"NCCC1=CN=CN1","InChI":"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","InChIKey":"NTYJJOPFIAHURM-UHFFFAOYSA-N","Average Mass":111.148,"Monoisotopic Mass":111.07965}
{"CAS":"5699-54-7","Substance Name":"beta-Leucine","IUPAC Name":"3-Amino-4-methylpentanoic acid","Molecular Formula":"C6H13NO2","SMILES":"CC(C)C(N)CC(O)=O","InChI":"InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","InChIKey":"GLUJNGJDHCTUJY-UHFFFAOYSA-N","Average Mass":131.175,"Monoisotopic Mass":131.09463}
{"CAS":"NOCAS_869820","Substance Name":"1-O-{Bis[(2-chloroethyl)amino]phosphoryl}hexopyranose","IUPAC Name":"1-O-{Bis[(2-chloroethyl)amino]phosphoryl}hexopyranose","Molecular Formula":"C10H21Cl2N2O7P","SMILES":"OCC1OC(OP(=O)(NCCCl)NCCCl)C(O)C(O)C1O","InChI":"InChI=1/C10H21Cl2N2O7P/c11-1-3-13-22(19,14-4-2-12)21-10-9(18)8(17)7(16)6(5-15)20-10/h6-10,15-18H,1-5H2,(H2,13,14,19)","InChIKey":"PSVUJBVBCOISSP-UHFFFAOYSA-N","Average Mass":383.16,"Monoisotopic Mass":382.04634}
{"CAS":"17496-59-2","Substance Name":"Dichlorine trioxide","IUPAC Name":"1lambda~5~,2lambda~3~-Dichlorane-1,1,2-trione","Molecular Formula":"Cl2O3","SMILES":"O=[Cl][Cl](=O)=O","InChI":"InChI=1S/Cl2O3/c3-1-2(4)5","InChIKey":"XGNLKXPXDGCHRZ-UHFFFAOYSA-N","Average Mass":118.9,"Monoisotopic Mass":117.92245}
{"CAS":"30635-27-9","Substance Name":"2-Phe-argipressin","Molecular Formula":"C46H65N15O11S2","SMILES":"N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O","InChI":"InChI=1S/C46H65N15O11S2/c47-27-23-73-74-24-33(45(72)61-18-8-14-34(61)44(71)56-28(13-7-17-53-46(51)52)39(66)54-22-37(50)64)60-43(70)32(21-36(49)63)59-40(67)29(15-16-35(48)62)55-41(68)31(20-26-11-5-2-6-12-26)58-42(69)30(57-38(27)65)19-25-9-3-1-4-10-25/h1-6,9-12,27-34H,7-8,13-24,47H2,(H2,48,62)(H2,49,63)(H2,50,64)(H,54,66)(H,55,68)(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,70)(H4,51,52,53)/t27-,28-,29-,30?,31-,32?,33-,34?/m0/s1","InChIKey":"ANZXJGXSHMINOI-PESRVJDGSA-N","Average Mass":1068.24,"Monoisotopic Mass":1067.44294}
{"CAS":"332104-93-5","Substance Name":"1,1',1'',1'''-Methanetetrayltetracyclopropane","IUPAC Name":"1,1',1'',1'''-Methanetetrayltetracyclopropane","Molecular Formula":"C13H20","SMILES":"C1CC1C(C1CC1)(C1CC1)C1CC1","InChI":"InChI=1S/C13H20/c1-2-9(1)13(10-3-4-10,11-5-6-11)12-7-8-12/h9-12H,1-8H2","InChIKey":"KXAOPBGXMXVCRN-UHFFFAOYSA-N","Average Mass":176.303,"Monoisotopic Mass":176.1565}
{"CAS":"311768-81-7","Substance Name":"Nalbuphine sebacate","Molecular Formula":"C52H68N2O10","SMILES":"O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(OC(=O)CCCCCCCCC(=O)OC5=CC=C6C[C@H]7N(CC8CCC8)CC[C@@]89[C@@H](OC5=C68)[C@@H](O)CC[C@@]79O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5","InChI":"InChI=1S/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2/t35-,36-,39+,40+,47-,48-,49-,50-,51+,52+/m0/s1","InChIKey":"ALOIOAGKUOQNID-ITCIXCFHSA-N","Average Mass":881.12,"Monoisotopic Mass":880.4874}
{"CAS":"4553-62-2","Substance Name":"2-Methylpentanedinitrile","IUPAC Name":"2-Methylpentanedinitrile","Molecular Formula":"C6H8N2","SMILES":"CC(CCC#N)C#N","InChI":"InChI=1/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3","InChIKey":"FPPLREPCQJZDAQ-UHFFFAOYSA-N","Average Mass":108.144,"Monoisotopic Mass":108.06875}
{"CAS":"100-20-9","Substance Name":"1,4-Benzenedicarbonyl dichloride","IUPAC Name":"Benzene-1,4-dicarbonyl dichloride","Molecular Formula":"C8H4Cl2O2","SMILES":"ClC(=O)C1=CC=C(C=C1)C(Cl)=O","InChI":"InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H","InChIKey":"LXEJRKJRKIFVNY-UHFFFAOYSA-N","Average Mass":203.02,"Monoisotopic Mass":201.95883}
{"CAS":"12040-13-0","Substance Name":"Thallium telluride (Tl2Te)","IUPAC Name":"Thallium(1+) lambda~1~-thallanetellurolate","Molecular Formula":"TeTl2","SMILES":"[Tl][Te][Tl]","InChI":"InChI=1S/Te.2Tl","InChIKey":"HWLBIGWNGQFXNG-UHFFFAOYSA-N","Average Mass":536.36,"Monoisotopic Mass":539.85508}
{"CAS":"32534-81-9","Substance Name":"Pentabromodiphenyl ether","Molecular Formula":"C12O","SMILES":"[*]C1=C([*])C([*])=C(OC2=C([*])C([*])=C([*])C([*])=C2[*])C([*])=C1[*] |$_R1;;;_R1;;_R1;;;;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,8,16,21,t:5,12,lp:7:2,RG:_R1={Br* |$;_AP1$,lp:0:3|},LOG={_R1:;H;5}|","Average Mass":160.131,"Monoisotopic Mass":159.99491}
{"CAS":"1092977-61-1","Substance Name":"Evenamide","Molecular Formula":"C16H26N2O2","SMILES":"CCCCOC1=CC=CC(CCNCC(=O)N(C)C)=C1","InChI":"InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3","InChIKey":"GRHBODILPPXVKN-UHFFFAOYSA-N","Average Mass":278.396,"Monoisotopic Mass":278.19943}
{"CAS":"11078-30-1","Substance Name":"Galactomannan"}
{"CAS":"81103-11-9","Substance Name":"Clarithromycin","IUPAC Name":"(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-7-met\nhoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)","Molecular Formula":"C38H69NO13","SMILES":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC","InChI":"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1","InChIKey":"AGOYDEPGAOXOCK-KCBOHYOISA-N","Average Mass":747.964,"Monoisotopic Mass":747.47689}
{"CAS":"249889-64-3","Substance Name":"N-(2-Methyl-6-benzoxazolyl)-N′-1,5-naphthyridin-4-yl-urea hydrochloride (1:1)","IUPAC Name":"N-(2-Methyl-1,3-benzoxazol-6-yl)-N'-1,5-naphthyridin-4-ylurea--hydrogen chloride (1/1)","Molecular Formula":"C17H14ClN5O2","SMILES":"Cl.CC1=NC2=CC=C(NC(=O)NC3=CC=NC4=C3N=CC=C4)C=C2O1","InChI":"InChI=1S/C17H13N5O2.ClH/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14;/h2-9H,1H3,(H2,18,21,22,23);1H","InChIKey":"BKZHSJNLPPAJKB-UHFFFAOYSA-N","Average Mass":355.78,"Monoisotopic Mass":355.0836}
{"CAS":"12018-09-6","Substance Name":"Chromium silicide (CrSi2)","Molecular Formula":"CrSi2","SMILES":"[Si-4].[Si-4].[Cr+6]","InChI":"InChI=1S/Cr.2Si/q+6;2*-4","InChIKey":"KNKUGIFPRWCVPC-UHFFFAOYSA-N","Average Mass":108.167,"Monoisotopic Mass":107.89546}
{"CAS":"53755-02-5","Substance Name":"trans-Clovamide","Molecular Formula":"C18H17NO7","SMILES":"OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)NC(=O)\\C=C\\C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m1/s1","InChIKey":"GPZFXSWMDFBRGS-MJRJWQSSSA-N","Average Mass":359.334,"Monoisotopic Mass":359.1005}
{"CAS":"87653-67-6","Substance Name":"Aspirin mixture with Dipyridamole","IUPAC Name":"2-(Acetyloxy)benzoic acid--2,2',2'',2'''-{[4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo}tetra(ethan-1-ol) (1/1)","Molecular Formula":"C33H48N8O8","SMILES":"CC(=O)OC1=CC=CC=C1C(O)=O.OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1","InChI":"InChI=1S/C24H40N8O4.C9H8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h33-36H,1-18H2;2-5H,1H3,(H,11,12)","InChIKey":"NOHUXXDTQJPXSB-UHFFFAOYSA-N","Average Mass":684.795,"Monoisotopic Mass":684.35951}
{"CAS":"5102-83-0","Substance Name":"C.I. Pigment Yellow 13","IUPAC Name":"2,2'-[(3,3'-Dichloro[1,1'-biphenyl]-4,4'-diyl)di(hydrazin-2-yl-1-ylidene)]bis[N-(2,4-dimethylphenyl)-3-oxobutanamide]","Molecular Formula":"C36H34Cl2N6O4","SMILES":"CC(=O)C(=NNC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(NN=C(C(C)=O)C(=O)NC2=C(C)C=C(C)C=C2)C=C1)C(=O)NC1=C(C)C=C(C)C=C1","InChI":"InChI=1S/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,41-42H,1-6H3,(H,39,47)(H,40,48)","InChIKey":"QWYLRRUZRFYUOL-UHFFFAOYSA-N","Average Mass":685.61,"Monoisotopic Mass":684.20186}
{"CAS":"1308-87-8","Substance Name":"Dysprosium oxide (Dy2O3)","IUPAC Name":"Dysprosium oxide (2/3)","Molecular Formula":"Dy2O3","SMILES":"[O--].[O--].[O--].[Dy+3].[Dy+3]","InChI":"InChI=1S/2Dy.3O/q2*+3;3*-2","InChIKey":"GEZAXHSNIQTPMM-UHFFFAOYSA-N","Average Mass":372.997,"Monoisotopic Mass":375.8431}
{"CAS":"97466-90-5","Substance Name":"Quinelorane","IUPAC Name":"(5aR,9aR)-6-Propyl-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-amine","Molecular Formula":"C14H22N4","SMILES":"CCCN1CCC[C@@H]2CC3=C(C[C@@H]12)C=NC(N)=N3","InChI":"InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1","InChIKey":"TUFADSGTJUOBEH-ZWNOBZJWSA-N","Average Mass":246.358,"Monoisotopic Mass":246.18445}
{"CAS":"198414-30-1","Substance Name":"Telapristone","IUPAC Name":"11beta-[4-(Dimethylamino)phenyl]-17-hydroxy-21-methoxy-19-norpregna-4,9-diene-3,20-dione","Molecular Formula":"C29H37NO4","SMILES":"COCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C29H37NO4/c1-28-16-24(18-5-8-20(9-6-18)30(2)3)27-22-12-10-21(31)15-19(22)7-11-23(27)25(28)13-14-29(28,33)26(32)17-34-4/h5-6,8-9,15,23-25,33H,7,10-14,16-17H2,1-4H3/t23-,24+,25-,28-,29-/m0/s1","InChIKey":"BHERMCLNVOVDPU-DQFOBABISA-N","Average Mass":463.618,"Monoisotopic Mass":463.27226}
{"CAS":"5690-24-4","Substance Name":"Naphthalene-1,8:4,5-tetracarboxydiimide","IUPAC Name":"Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone","Molecular Formula":"C14H6N2O4","SMILES":"O=C1NC(=O)C2=C3C1=CC=C1C(=O)NC(=O)C(C=C2)=C31","InChI":"InChI=1S/C14H6N2O4/c17-11-5-1-2-6-10-8(14(20)16-12(6)18)4-3-7(9(5)10)13(19)15-11/h1-4H,(H,15,17,19)(H,16,18,20)","InChIKey":"BODUWJSFPLUDMP-UHFFFAOYSA-N","Average Mass":266.212,"Monoisotopic Mass":266.03276}
{"CAS":"63968-64-9","Substance Name":"Artemisinin","IUPAC Name":"(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-Trimethyloctahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one","Molecular Formula":"C15H22O5","SMILES":"[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@H](OC(=O)[C@@H]2C)O4","InChI":"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1","InChIKey":"BLUAFEHZUWYNDE-NNWCWBAJSA-N","Average Mass":282.336,"Monoisotopic Mass":282.14672}
{"CAS":"600-18-0","Substance Name":"2-Oxobutyric acid","IUPAC Name":"2-Oxobutanoic acid","Molecular Formula":"C4H6O3","SMILES":"CCC(=O)C(O)=O","InChI":"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)","InChIKey":"TYEYBOSBBBHJIV-UHFFFAOYSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"76-93-7","Substance Name":"Benzilic acid","IUPAC Name":"Hydroxy(diphenyl)acetic acid","Molecular Formula":"C14H12O3","SMILES":"OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)","InChIKey":"UKXSKSHDVLQNKG-UHFFFAOYSA-N","Average Mass":228.247,"Monoisotopic Mass":228.07864}
{"CAS":"12326-85-1","Substance Name":"Carbon monophosphide"}
{"CAS":"53179-11-6","Substance Name":"Loperamide","IUPAC Name":"4-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide","Molecular Formula":"C29H33ClN2O2","SMILES":"CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3","InChIKey":"RDOIQAHITMMDAJ-UHFFFAOYSA-N","Average Mass":477.05,"Monoisotopic Mass":476.22306}
{"CAS":"13983-20-5","Substance Name":"Deuterium hydride","Molecular Formula":"HD","SMILES":"[H][2H]","InChI":"InChI=1S/H2/h1H/i1+1","InChIKey":"UFHFLCQGNIYNRP-OUBTZVSYSA-N","Average Mass":3.022,"Monoisotopic Mass":3.02193}
{"CAS":"2751-14-6","Substance Name":"Δ-5,8,11-Eicosatrienoic acid","IUPAC Name":"Icosa-5,8,11-trienoic acid","Molecular Formula":"C20H34O2","SMILES":"CCCCCCCCC=CCC=CCC=CCCCC(O)=O","InChI":"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)","InChIKey":"UNSRRHDPHVZAHH-UHFFFAOYSA-N","Average Mass":306.49,"Monoisotopic Mass":306.25588}
{"CAS":"52617-25-1","Substance Name":"Psychotridine","Molecular Formula":"C55H62N10","SMILES":"CN1CCC2(C1NC1=CC=CC=C21)C1=C2NC3N(C)CCC3(C2=CC=C1)C1=C2NC3N(C)CCC3(C2=CC=C1)C12CCN(C)C1NC1=C(C=CC=C21)C12CCN(C)C1NC1=CC=CC=C21","InChI":"InChI=1/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3","InChIKey":"DVJSMVZSIBHXAO-UHFFFAOYNA-N","Average Mass":863.171,"Monoisotopic Mass":862.51589}
{"CAS":"936563-96-1","Substance Name":"Ibrutinib","IUPAC Name":"1-{(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one","Molecular Formula":"C25H24N6O2","SMILES":"NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1","InChIKey":"XYFPWWZEPKGCCK-GOSISDBHSA-N","Average Mass":440.507,"Monoisotopic Mass":440.19607}
{"CAS":"930-88-1","Substance Name":"Maleimide, N-methyl-","IUPAC Name":"1-Methyl-1H-pyrrole-2,5-dione","Molecular Formula":"C5H5NO2","SMILES":"CN1C(=O)C=CC1=O","InChI":"InChI=1S/C5H5NO2/c1-6-4(7)2-3-5(6)8/h2-3H,1H3","InChIKey":"SEEYREPSKCQBBF-UHFFFAOYSA-N","Average Mass":111.1,"Monoisotopic Mass":111.03203}
{"CAS":"142439-86-9","Substance Name":"6-Bromo-3-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene","IUPAC Name":"(3S,6R)-6-Bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene","Molecular Formula":"C10H15Br2Cl3","SMILES":"CC(C)(Cl)[C@H](Br)CCC(Cl)(CBr)C(Cl)=C","InChI":"InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3/t8-,10-/m1/s1","InChIKey":"OVLCIYBVQSJPKK-PSASIEDQSA-N","Average Mass":401.39,"Monoisotopic Mass":397.86061}
{"CAS":"181630-15-9","Substance Name":"Picoplatin","IUPAC Name":"Ammine(dichlorido)(2-methylpyridine)platinum","Molecular Formula":"C6H10Cl2N2Pt","SMILES":"N.[Cl-].[Cl-].[Pt++].CC1=CC=CC=N1","InChI":"InChI=1S/C6H7N.2ClH.H3N.Pt/c1-6-4-2-3-5-7-6;;;;/h2-5H,1H3;2*1H;1H3;/q;;;;+2/p-2","InChIKey":"IIMIOEBMYPRQGU-UHFFFAOYSA-L","Average Mass":376.14,"Monoisotopic Mass":374.9869}
{"CAS":"11004-68-5","Substance Name":"Myxoxanthophyll","IUPAC Name":"(3S,3'E)-1',3-Dihydroxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-2'-yl 6-deoxy-alpha-L-mannopyranoside","Molecular Formula":"C46H66O7","SMILES":"C[C@@H]1O[C@@H](OC(\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38-,40?,41-,42+,43+,44-/m0/s1","InChIKey":"MUCOHWBULSBLLZ-DWJFONTISA-N","Average Mass":731.027,"Monoisotopic Mass":730.48085}
{"CAS":"57-53-4","Substance Name":"Meprobamate","IUPAC Name":"2-[(Carbamoyloxy)methyl]-2-methylpentyl carbamate (non-preferred name)","Molecular Formula":"C9H18N2O4","SMILES":"CCCC(C)(COC(N)=O)COC(N)=O","InChI":"InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)","InChIKey":"NPPQSCRMBWNHMW-UHFFFAOYSA-N","Average Mass":218.253,"Monoisotopic Mass":218.12666}
{"CAS":"1156-05-4","Substance Name":"Phenglutarimide","IUPAC Name":"3-[2-(Diethylamino)ethyl]-3-phenylpiperidine-2,6-dione","Molecular Formula":"C17H24N2O2","SMILES":"CCN(CC)CCC1(CCC(=O)NC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)","InChIKey":"BFMBKRQFMIILCH-UHFFFAOYSA-N","Average Mass":288.391,"Monoisotopic Mass":288.18378}
{"CAS":"96-14-0","Substance Name":"3-Methylpentane","IUPAC Name":"3-Methylpentane","Molecular Formula":"C6H14","SMILES":"CCC(C)CC","InChI":"InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3","InChIKey":"PFEOZHBOMNWTJB-UHFFFAOYSA-N","Average Mass":86.178,"Monoisotopic Mass":86.10955}
{"CAS":"2478-38-8","Substance Name":"Acetosyringone","IUPAC Name":"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethan-1-one","Molecular Formula":"C10H12O4","SMILES":"COC1=CC(=CC(OC)=C1O)C(C)=O","InChI":"InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3","InChIKey":"OJOBTAOGJIWAGB-UHFFFAOYSA-N","Average Mass":196.202,"Monoisotopic Mass":196.07356}
{"CAS":"77590-92-2","Substance Name":"6-(7-Chloro-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-propanoylpiperazine-1-carboxylate","IUPAC Name":"6-(7-Chloro-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-propanoylpiperazine-1-carboxylate","Molecular Formula":"C22H22ClN5O4S2","SMILES":"CCC(=O)N1CCN(CC1)C(=O)OC1N(C(=O)C2=C1SCCS2)C1=NC2=NC(Cl)=CC=C2C=C1","InChI":"InChI=1/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3","InChIKey":"IBAUKGNDWVSETP-UHFFFAOYSA-N","Average Mass":520.02,"Monoisotopic Mass":519.08017}
{"CAS":"10028-14-5","Substance Name":"Nobelium","IUPAC Name":"Nobelium","Molecular Formula":"No","SMILES":"[No]","InChI":"InChI=1S/No","InChIKey":"ORQBXQOJMQIAOY-UHFFFAOYSA-N","Average Mass":259,"Monoisotopic Mass":259}
{"CAS":"511-12-6","Substance Name":"Dihydroergotamine","IUPAC Name":"5'alpha-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-10alpha-9,10-dihydroergotaman","Molecular Formula":"C33H37N5O5","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)O[C@@]21O","InChI":"InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1","InChIKey":"LUZRJRNZXALNLM-JGRZULCMSA-N","Average Mass":583.689,"Monoisotopic Mass":583.27947}
{"CAS":"95635-55-5","Substance Name":"Ranolazine","IUPAC Name":"N-(2,6-Dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide","Molecular Formula":"C24H33N3O4","SMILES":"COC1=C(OCC(O)CN2CCN(CC(=O)NC3=C(C)C=CC=C3C)CC2)C=CC=C1","InChI":"InChI=1/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)","InChIKey":"XKLMZUWKNUAPSZ-UHFFFAOYSA-N","Average Mass":427.545,"Monoisotopic Mass":427.24711}
{"CAS":"80-54-6","Substance Name":"2-(4-Tert-Butylbenzyl)propionaldehyde","IUPAC Name":"3-(4-tert-Butylphenyl)-2-methylpropanal","Molecular Formula":"C14H20O","SMILES":"CC(CC1=CC=C(C=C1)C(C)(C)C)C=O","InChI":"InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3","InChIKey":"SDQFDHOLCGWZPU-UHFFFAOYSA-N","Average Mass":204.313,"Monoisotopic Mass":204.15141}
{"CAS":"NOCAS_1030446","Substance Name":"Isonotholaenic acid","Molecular Formula":"C17H18O5","SMILES":"COC1=CC=C(CCC2=CC(O)=CC(OC)=C2C(O)=O)C=C1","InChI":"InChI=1S/C17H18O5/c1-21-14-7-4-11(5-8-14)3-6-12-9-13(18)10-15(22-2)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20)","InChIKey":"GAWSNXBLUNVZCK-UHFFFAOYSA-N","Average Mass":302.326,"Monoisotopic Mass":302.11542}
{"CAS":"14808-60-7","Substance Name":"Quartz (SiO2)"}
{"CAS":"584-84-9","Substance Name":"Toluene 2,4-diisocyanate","IUPAC Name":"2,4-Diisocyanato-1-methylbenzene","Molecular Formula":"C9H6N2O2","SMILES":"CC1=CC=C(C=C1N=C=O)N=C=O","InChI":"InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3","InChIKey":"DVKJHBMWWAPEIU-UHFFFAOYSA-N","Average Mass":174.159,"Monoisotopic Mass":174.04293}
{"CAS":"30674-80-7","Substance Name":"2-Isocyanatoethyl methacrylate","IUPAC Name":"2-Isocyanatoethyl 2-methylprop-2-enoate","Molecular Formula":"C7H9NO3","SMILES":"CC(=C)C(=O)OCCN=C=O","InChI":"InChI=1S/C7H9NO3/c1-6(2)7(10)11-4-3-8-5-9/h1,3-4H2,2H3","InChIKey":"RBQRWNWVPQDTJJ-UHFFFAOYSA-N","Average Mass":155.153,"Monoisotopic Mass":155.05824}
{"CAS":"728-88-1","Substance Name":"Tolperisone","IUPAC Name":"2-Methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one","Molecular Formula":"C16H23NO","SMILES":"CC(CN1CCCCC1)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3","InChIKey":"FSKFPVLPFLJRQB-UHFFFAOYSA-N","Average Mass":245.366,"Monoisotopic Mass":245.17796}
{"CAS":"12039-83-7","Substance Name":"Titanium disilicide","IUPAC Name":"Disilylidenetitanium","Molecular Formula":"H4Si2Ti","SMILES":"[SiH2]=[Ti]=[SiH2]","InChI":"InChI=1S/2H2Si.Ti/h2*1H2;","InChIKey":"WBWPCELMONEWER-UHFFFAOYSA-N","Average Mass":108.069,"Monoisotopic Mass":107.93309}
{"CAS":"40045-50-9","Substance Name":"Halicin","IUPAC Name":"5-[(5-Nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine","Molecular Formula":"C5H3N5O2S3","SMILES":"NC1=NN=C(SC2=NC=C(S2)[N+]([O-])=O)S1","InChI":"InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)","InChIKey":"NQQBNZBOOHHVQP-UHFFFAOYSA-N","Average Mass":261.29,"Monoisotopic Mass":260.94489}
{"CAS":"6639-99-2","Substance Name":"alpha-Dihydroequilenin","Molecular Formula":"C18H20O2","SMILES":"[H][C@@]12CC[C@@H](O)[C@@]1(C)CCC1=C2C=CC2=C1C=CC(O)=C2","InChI":"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1","InChIKey":"RYWZPRVUQHMJFF-KSZLIROESA-N","Average Mass":268.356,"Monoisotopic Mass":268.14633}
{"CAS":"219543-09-6","Substance Name":"4-Acetamido-2,2,6,6-tetramethyl-1-oxopiperidinium tetrafluoroborate","IUPAC Name":"4-Acetamido-2,2,6,6-tetramethyl-1-oxopiperidin-1-ium tetrafluoridoborate(1-)","Molecular Formula":"C11H21BF4N2O2","SMILES":"[B+3].[F-].[F-].[F-].[F-].CC(=O)NC1CC(C)(C)[N+](=O)C(C)(C)C1","InChI":"InChI=1S/C11H20N2O2.B.4FH/c1-8(14)12-9-6-10(2,3)13(15)11(4,5)7-9;;;;;/h9H,6-7H2,1-5H3;;4*1H/q;+3;;;;/p-3","InChIKey":"GXJWNKYFCYXHLH-UHFFFAOYSA-K","Average Mass":300.1,"Monoisotopic Mass":300.16322}
{"CAS":"1333-82-0","Substance Name":"Chromium trioxide","IUPAC Name":"Tris(oxido)chromium","Molecular Formula":"CrO3","SMILES":"O=[Cr](=O)=O","InChI":"InChI=1S/Cr.3O","InChIKey":"WGLPBDUCMAPZCE-UHFFFAOYSA-N","Average Mass":99.993,"Monoisotopic Mass":99.92525}
{"CAS":"1003-09-4","Substance Name":"Thiophene, 2-bromo-","IUPAC Name":"2-Bromothiophene","Molecular Formula":"C4H3BrS","SMILES":"BrC1=CC=CS1","InChI":"InChI=1S/C4H3BrS/c5-4-2-1-3-6-4/h1-3H","InChIKey":"TUCRZHGAIRVWTI-UHFFFAOYSA-N","Average Mass":163.03,"Monoisotopic Mass":161.91388}
{"CAS":"148-18-5","Substance Name":"Sodium diethyldithiocarbamate","IUPAC Name":"Sodium diethylcarbamodithioate","Molecular Formula":"C5H10NNaS2","SMILES":"[Na+].CCN(CC)C([S-])=S","InChI":"InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1","InChIKey":"IOEJYZSZYUROLN-UHFFFAOYSA-M","Average Mass":171.25,"Monoisotopic Mass":171.01524}
{"CAS":"335160-66-2","Substance Name":"1-((N-Methylpiperidin-2-yl)methyl)-3-(adamant-1-oyl)indole","IUPAC Name":"(Adamantan-1-yl){1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}methanone","Molecular Formula":"C26H34N2O","SMILES":"CN1CCCCC1CN1C=C(C(=O)C23CC4CC(CC(C4)C2)C3)C2=C1C=CC=C2","InChI":"InChI=1/C26H34N2O/c1-27-9-5-4-6-21(27)16-28-17-23(22-7-2-3-8-24(22)28)25(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-3,7-8,17-21H,4-6,9-16H2,1H3","InChIKey":"JRECAXBHMULNJQ-UHFFFAOYSA-N","Average Mass":390.571,"Monoisotopic Mass":390.26711}
{"CAS":"531-72-6","Substance Name":"Thiacetarsamide","IUPAC Name":"2,2'-{[(4-Carbamoylphenyl)arsanediyl]bis(sulfanediyl)}diacetic acid","Molecular Formula":"C11H12AsNO5S2","SMILES":"NC(=O)C1=CC=C(C=C1)[As](SCC(O)=O)SCC(O)=O","InChI":"InChI=1S/C11H12AsNO5S2/c13-11(18)7-1-3-8(4-2-7)12(19-5-9(14)15)20-6-10(16)17/h1-4H,5-6H2,(H2,13,18)(H,14,15)(H,16,17)","InChIKey":"YBQWEUNEYYXYOI-UHFFFAOYSA-N","Average Mass":377.26,"Monoisotopic Mass":376.93728}
{"CAS":"90109-57-2","Substance Name":"4-(Butylthio)-3,5-dimethoxybenzeneethanamine","IUPAC Name":"2-[4-(Butylsulfanyl)-3,5-dimethoxyphenyl]ethan-1-amine","Molecular Formula":"C14H23NO2S","SMILES":"CCCCSC1=C(OC)C=C(CCN)C=C1OC","InChI":"InChI=1S/C14H23NO2S/c1-4-5-8-18-14-12(16-2)9-11(6-7-15)10-13(14)17-3/h9-10H,4-8,15H2,1-3H3","InChIKey":"CPNWMHCBHUXITO-UHFFFAOYSA-N","Average Mass":269.4,"Monoisotopic Mass":269.14495}
{"CAS":"24939-03-5","Substance Name":"5'-​Inosinic acid, homopolymer, complex with 5'-​cytidylic acid homopolymer (1:1)","IUPAC Name":"5'-Cytidylic acid--5'-inosinic acid (1/1)","Molecular Formula":"C19H27N7O16P2","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O.O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O","InChI":"InChI=1S/C10H13N4O8P.C9H14N3O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,10-;4-,6-,7-,8-/m11/s1","InChIKey":"ACEVNMQDUCOKHT-ZLOOHWKQSA-N","Average Mass":671.406,"Monoisotopic Mass":671.09895}
{"CAS":"593-89-5","Substance Name":"Arsonous dichloride, As-methyl-","IUPAC Name":"Methylarsonous dichloride","Molecular Formula":"CH3AsCl2","SMILES":"C[As](Cl)Cl","InChI":"InChI=1S/CH3AsCl2/c1-2(3)4/h1H3","InChIKey":"VXRMBBLRHSRVDK-UHFFFAOYSA-N","Average Mass":160.86,"Monoisotopic Mass":159.88278}
{"CAS":"1147011-84-4","Substance Name":"N-Methyl-N-[[(1R,2S)-1,2,3,4-tetrahydro-6-methoxy-1-phenyl-2-naphthalenyl]methyl]glycine","Molecular Formula":"C21H25NO3","SMILES":"COC1=CC=C2[C@H]([C@@H](CN(C)CC(O)=O)CCC2=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/t17-,21+/m1/s1","InChIKey":"UEBBYLJZCHTLEG-UTKZUKDTSA-N","Average Mass":339.435,"Monoisotopic Mass":339.18344}
{"CAS":"10599-90-3","Substance Name":"Chloramine","IUPAC Name":"Hypochlorous amide","Molecular Formula":"ClH2N","SMILES":"NCl","InChI":"InChI=1S/ClH2N/c1-2/h2H2","InChIKey":"QDHHCQZDFGDHMP-UHFFFAOYSA-N","Average Mass":51.47,"Monoisotopic Mass":50.98758}
{"CAS":"14556-46-8","Substance Name":"Bupranolol","IUPAC Name":"1-(tert-Butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol","Molecular Formula":"C14H22ClNO2","SMILES":"CC1=CC=C(Cl)C(OCC(O)CNC(C)(C)C)=C1","InChI":"InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3","InChIKey":"HQIRNZOQPUAHHV-UHFFFAOYSA-N","Average Mass":271.79,"Monoisotopic Mass":271.13391}
{"CAS":"4732-76-7","Substance Name":"gonane","IUPAC Name":"Gonane","Molecular Formula":"C17H28","SMILES":"C1C[C@H]2CC[C@H]3[C@@H](CCC4CCCC[C@H]34)[C@@H]2C1","InChI":"InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14-,15+,16+,17-/m0/s1","InChIKey":"UACIBCPNAKBWHX-CTBOZYAPSA-N","Average Mass":232.411,"Monoisotopic Mass":232.2191}
{"CAS":"7759-02-6","Substance Name":"Strontium sulfate","IUPAC Name":"Strontium sulfate","Molecular Formula":"O4SSr","SMILES":"[Sr++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S.Sr/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2","InChIKey":"UBXAKNTVXQMEAG-UHFFFAOYSA-L","Average Mass":183.68,"Monoisotopic Mass":183.85734}
{"CAS":"24901-99-3","Substance Name":"1-Arseno-3-phosphoglycerate","Molecular Formula":"C3H8AsO10P","SMILES":"OC(COP(O)(O)=O)C(=O)O[As](O)(O)=O","InChI":"InChI=1/C3H8AsO10P/c5-2(1-13-15(10,11)12)3(6)14-4(7,8)9/h2,5H,1H2,(H2,7,8,9)(H2,10,11,12)","InChIKey":"NFEPGYRUGCYOSR-UHFFFAOYNA-N","Average Mass":309.982,"Monoisotopic Mass":309.9071}
{"CAS":"50-50-0","Substance Name":"Estradiol benzoate","IUPAC Name":"17beta-Hydroxyestra-1,3,5(10)-trien-3-yl benzoate","Molecular Formula":"C25H28O3","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)C1=CC=CC=C1)C=C3","InChI":"InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1","InChIKey":"UYIFTLBWAOGQBI-BZDYCCQFSA-N","Average Mass":376.496,"Monoisotopic Mass":376.20385}
{"CAS":"5323-27-3","Substance Name":"5alpha-Androst-1-ene-3beta,17beta-diol","IUPAC Name":"5alpha-Androst-1-ene-3beta,17beta-diol","Molecular Formula":"C19H30O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)C=C[C@]12C","InChI":"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-17,20-21H,3-6,8,10-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"RZFGPAMUAXASRE-YSZCXEEOSA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"300-57-2","Substance Name":"Allylbenzene","IUPAC Name":"(Prop-2-en-1-yl)benzene","Molecular Formula":"C9H10","SMILES":"C=CCC1=CC=CC=C1","InChI":"InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2","InChIKey":"HJWLCRVIBGQPNF-UHFFFAOYSA-N","Average Mass":118.179,"Monoisotopic Mass":118.07825}
{"CAS":"914-00-1","Substance Name":"Methacycline","IUPAC Name":"(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C22H22N2O8","SMILES":"CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O","InChI":"InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1","InChIKey":"MHIGBKBJSQVXNH-IWVLMIASSA-N","Average Mass":442.424,"Monoisotopic Mass":442.13762}
{"CAS":"59262-86-1","Substance Name":"3-(6-Amino-9H-purin-9-yl)nonan-2-ol","IUPAC Name":"3-(6-Amino-9H-purin-9-yl)nonan-2-ol","Molecular Formula":"C14H23N5O","SMILES":"CCCCCCC(C(C)O)N1C=NC2=C1N=CN=C2N","InChI":"InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)","InChIKey":"IOSAAWHGJUZBOG-UHFFFAOYSA-N","Average Mass":277.372,"Monoisotopic Mass":277.19026}
{"CAS":"221877-54-9","Substance Name":"Zotarolimus","IUPAC Name":"(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-Dihydroxy-10,21-dimethoxy-3-{(2R)-1-[(1S,3R,4S)-3-methoxy-4-(1H-tetrazol-1-yl)cyclohexyl]propan-2-yl}-6,8,12,14,20,26-hexamethyl-9,10,12\n,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone","Molecular Formula":"C52H79N5O12","SMILES":"[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H]([C@@H](C1)OC)N1C=NN=N1","InChI":"InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1","InChIKey":"CGTADGCBEXYWNE-JUKNQOCSSA-N","Average Mass":966.227,"Monoisotopic Mass":965.57252}
{"CAS":"3679-64-9","Substance Name":"Bromosalicylchloranilide","IUPAC Name":"5-Bromo-N-(4-chlorophenyl)-2-hydroxybenzamide","Molecular Formula":"C13H9BrClNO2","SMILES":"OC1=C(C=C(Br)C=C1)C(=O)NC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)","InChIKey":"QBSGXIBYUQJHMJ-UHFFFAOYSA-N","Average Mass":326.57,"Monoisotopic Mass":324.95052}
{"CAS":"463-49-0","Substance Name":"1,2-Propadiene","IUPAC Name":"Propadiene","Molecular Formula":"C3H4","SMILES":"C=C=C","InChI":"InChI=1S/C3H4/c1-3-2/h1-2H2","InChIKey":"IYABWNGZIDDRAK-UHFFFAOYSA-N","Average Mass":40.065,"Monoisotopic Mass":40.0313}
{"CAS":"12771-72-1","Substance Name":"10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-5H,12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione","IUPAC Name":"10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-5H,12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione","Molecular Formula":"C27H33N3O7","SMILES":"COC1=CC2=C(C=C1)C1=C3C(CC(C)(C)OOC(C=C(C)C)N23)N2C(=O)C3CCCN3C(=O)C2(O)C1O","InChI":"InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3","InChIKey":"LRXYHMMJJCTUMY-UHFFFAOYSA-N","Average Mass":511.575,"Monoisotopic Mass":511.23185}
{"CAS":"1627710-30-8","Substance Name":"CID-85469571","Molecular Formula":"C20H17ClN2O2S","SMILES":"ClC1=CC=C(COC2=CC=CC(\\C=C3/N=C4SCCCN4C3=O)=C2)C=C1","InChI":"InChI=1S/C20H17ClN2O2S/c21-16-7-5-14(6-8-16)13-25-17-4-1-3-15(11-17)12-18-19(24)23-9-2-10-26-20(23)22-18/h1,3-8,11-12H,2,9-10,13H2/b18-12-","InChIKey":"XJBQRMOGMULGPP-PDGQHHTCSA-N","Average Mass":384.88,"Monoisotopic Mass":384.06993}
{"CAS":"13464-71-6","Substance Name":"Hydrogen astatide","IUPAC Name":"Astatine(1+) hydride","Molecular Formula":"AtH","SMILES":"[At][H]","InChI":"InChI=1S/AtH/h1H","InChIKey":"PGLQOBBPBPTBQS-UHFFFAOYSA-N","Average Mass":211.008,"Monoisotopic Mass":211.008}
{"CAS":"NOCAS_1027507","Substance Name":"O-2694","Molecular Formula":"C38H60N2O5","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(OC(=O)CCCN(C(C)C)C(C)C)=C21)C(C)(C)CCCCC(=O)N1CCOCC1","InChI":"InChI=1S/C38H60N2O5/c1-26(2)40(27(3)4)18-12-14-35(42)44-32-24-29(37(6,7)17-11-10-13-34(41)39-19-21-43-22-20-39)25-33-36(32)30-23-28(5)15-16-31(30)38(8,9)45-33/h15,24-27,30-31H,10-14,16-23H2,1-9H3/t30-,31-/m1/s1","InChIKey":"OAFUHIZKKMQSAB-FIRIVFDPSA-N","Average Mass":624.907,"Monoisotopic Mass":624.45022}
{"CAS":"96314-98-6","Substance Name":"Fura-2","IUPAC Name":"2-{6-[Bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid","Molecular Formula":"C29H27N3O14","SMILES":"CC1=CC(OCCOC2=C(C=C3OC(=CC3=C2)C2=NC=C(O2)C(O)=O)N(CC(O)=O)CC(O)=O)=C(C=C1)N(CC(O)=O)CC(O)=O","InChI":"InChI=1S/C29H27N3O14/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)","InChIKey":"YFHXZQPUBCBNIP-UHFFFAOYSA-N","Average Mass":641.542,"Monoisotopic Mass":641.1493}
{"CAS":"13931-64-1","Substance Name":"1-Cyclohexylpropyl carbamate","IUPAC Name":"1-Cyclohexylpropyl carbamate","Molecular Formula":"C10H19NO2","SMILES":"CCC(OC(N)=O)C1CCCCC1","InChI":"InChI=1/C10H19NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H2,11,12)","InChIKey":"IGISNRIWPJVXDB-UHFFFAOYSA-N","Average Mass":185.267,"Monoisotopic Mass":185.14158}
{"CAS":"12362-18-4","Substance Name":"Magnesium nickel hydride (Mg2NiH4)","Molecular Formula":"H4Mg2Ni","SMILES":"[Mg++].[Mg++].[H-][Ni]([H-])([H-])[H-]","InChI":"InChI=1S/2Mg.Ni.4H/q2*+2;-4;;;;","InChIKey":"VFQIAZDGUDXBJE-UHFFFAOYSA-N","Average Mass":111.335,"Monoisotopic Mass":109.93673}
{"CAS":"90736-23-5","Substance Name":"para-Fluorofentanyl","IUPAC Name":"N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide","Molecular Formula":"C22H27FN2O","SMILES":"CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3","InChIKey":"KXUBAVLIJFTASZ-UHFFFAOYSA-N","Average Mass":354.469,"Monoisotopic Mass":354.21074}
{"CAS":"14133-76-7","Substance Name":"Technetium-99m","IUPAC Name":"(~99~Tc)Technetium","Molecular Formula":"[99Tc]","SMILES":"[99Tc]","InChI":"InChI=1S/Tc/i1+1","InChIKey":"GKLVYJBZJHMRIY-OUBTZVSYSA-N","Average Mass":98.90625,"Monoisotopic Mass":98.90626}
{"CAS":"NOCAS_1030309","Substance Name":"Sanguisorbic acid","Molecular Formula":"C21H14O15","SMILES":"OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C(=C2C(O)=O)C2=C(O)C(O)=C(O)C=C2C(O)=O)=C1","InChI":"InChI=1S/C21H14O15/c22-6-1-4(19(30)31)2-8(12(6)24)36-18-11(21(34)35)10(15(27)16(28)17(18)29)9-5(20(32)33)3-7(23)13(25)14(9)26/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)","InChIKey":"IGSQOFHPQLBLHF-UHFFFAOYSA-N","Average Mass":506.328,"Monoisotopic Mass":506.03327}
{"CAS":"596-24-7","Substance Name":"Fluoran","IUPAC Name":"3H-Spiro[[2]benzofuran-1,9'-xanthen]-3-one","Molecular Formula":"C20H12O3","SMILES":"O=C1OC2(C3=CC=CC=C13)C1=CC=CC=C1OC1=CC=CC=C21","InChI":"InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H","InChIKey":"FWQHNLCNFPYBCA-UHFFFAOYSA-N","Average Mass":300.313,"Monoisotopic Mass":300.07864}
{"CAS":"NOCAS_720698","Substance Name":"2-(3,5-Dihydroxyphenyl)-3-[5-[[(2S,4R,5R,6S)-6-[[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one","IUPAC Name":"2-(3,5-Dihydroxyphenyl)-3-{[(2S,3R,4R,6S)-6-{[(6-{[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-\nyl]oxy}-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one (non-preferred name)","Molecular Formula":"C42H42O22","SMILES":"CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=CC(O)=C2)C(O)C(O)C1OC[C@@H]1O[C@@H](OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=CC(O)=C2)[C@H](O)[C@H](O)C1O","InChI":"InChI=1S/C42H42O22/c1-13-36(33(55)35(57)41(59-13)63-39-30(52)27-22(49)8-20(47)10-24(27)60-37(39)14-2-16(43)6-17(44)3-14)58-12-26-29(51)32(54)34(56)42(62-26)64-40-31(53)28-23(50)9-21(48)11-25(28)61-38(40)15-4-18(45)7-19(46)5-15/h2-11,13,26,29,32-51,54-57H,12H2,1H3/t13?,26-,29?,32+,33?,34+,35?,36?,37?,38?,39?,40?,41?,42-/m0/s1","InChIKey":"YQNGUELNPKCVHT-XMPUZTMESA-N","Average Mass":898.776,"Monoisotopic Mass":898.21677}
{"CAS":"74-98-6","Substance Name":"Propane","IUPAC Name":"Propane","Molecular Formula":"C3H8","SMILES":"CCC","InChI":"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","InChIKey":"ATUOYWHBWRKTHZ-UHFFFAOYSA-N","Average Mass":44.097,"Monoisotopic Mass":44.0626}
{"CAS":"1128-08-1","Substance Name":"Dihydrojasmone","IUPAC Name":"3-Methyl-2-pentylcyclopent-2-en-1-one","Molecular Formula":"C11H18O","SMILES":"CCCCCC1=C(C)CCC1=O","InChI":"InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3","InChIKey":"YCIXWYOBMVNGTB-UHFFFAOYSA-N","Average Mass":166.264,"Monoisotopic Mass":166.13576}
{"CAS":"2226-96-2","Substance Name":"4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl","IUPAC Name":"(4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl","Molecular Formula":"C9H18NO2","SMILES":"CC1(C)CC(O)CC(C)(C)N1[O]","InChI":"InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3","InChIKey":"UZFMOKQJFYMBGY-UHFFFAOYSA-N","Average Mass":172.248,"Monoisotopic Mass":172.13375}
{"CAS":"53813-83-5","Substance Name":"Suriclone","IUPAC Name":"6-(7-Chloro-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methylpiperazine-1-carboxylate","Molecular Formula":"C20H20ClN5O3S2","SMILES":"CN1CCN(CC1)C(=O)OC1N(C(=O)C2=C1SCCS2)C1=CC=C2C=CC(Cl)=NC2=N1","InChI":"InChI=1/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3","InChIKey":"RMXOUBDDDQUBKD-UHFFFAOYSA-N","Average Mass":477.98,"Monoisotopic Mass":477.06961}
{"CAS":"48144-44-1","Substance Name":"N-(3-Chlorophenyl)imidodicarbonimidic diamide","IUPAC Name":"N-(3-Chlorophenyl)triimidodicarbonic diamide","Molecular Formula":"C8H10ClN5","SMILES":"NC(=N)NC(=N)NC1=CC(Cl)=CC=C1","InChI":"InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)","InChIKey":"DIHXJZHAIHGSAW-UHFFFAOYSA-N","Average Mass":211.65,"Monoisotopic Mass":211.06247}
{"CAS":"32305-98-9","Substance Name":"(-)-DIOP","IUPAC Name":"{[(4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl]bis(methylene)}bis(diphenylphosphane)","Molecular Formula":"C31H32O2P2","SMILES":"CC1(C)O[C@@H](CP(C2=CC=CC=C2)C2=CC=CC=C2)[C@H](CP(C2=CC=CC=C2)C2=CC=CC=C2)O1","InChI":"InChI=1S/C31H32O2P2/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30-/m0/s1","InChIKey":"VCHDBLPQYJAQSQ-KYJUHHDHSA-N","Average Mass":498.543,"Monoisotopic Mass":498.18775}
{"CAS":"484-93-5","Substance Name":"Ecgonidine","IUPAC Name":"(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid","Molecular Formula":"C9H13NO2","SMILES":"CN1[C@H]2CC[C@@H]1C(=CC2)C(O)=O","InChI":"InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)/t6-,8-/m1/s1","InChIKey":"HZGRVVUQEIBCMS-HTRCEHHLSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"8008-74-0","Substance Name":"Sesame oil"}
{"CAS":"1668-19-5","Substance Name":"Doxepin","IUPAC Name":"3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine","Molecular Formula":"C19H21NO","SMILES":"CN(C)CCC=C1C2=C(COC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3","InChIKey":"ODQWQRRAPPTVAG-UHFFFAOYSA-N","Average Mass":279.383,"Monoisotopic Mass":279.16231}
{"CAS":"53850-34-3","Substance Name":"Thaumatin"}
{"CAS":"1354420-07-7","Substance Name":"1,1'-(1,2-Diazenediyl)bis(1H-1,2,3-triazole)","Molecular Formula":"C4H4N8","SMILES":"C1=CN(N=NN2C=CN=N2)N=N1","InChI":"InChI=1S/C4H4N8/c1-3-11(7-5-1)9-10-12-4-2-6-8-12/h1-4H","InChIKey":"WUPZAQSKRMYJNB-UHFFFAOYSA-N","Average Mass":164.132,"Monoisotopic Mass":164.05589}
{"CAS":"1189805-46-6","Substance Name":"Mephedrone","IUPAC Name":"2-(Methylamino)-1-(4-methylphenyl)propan-1-one","Molecular Formula":"C11H15NO","SMILES":"CNC(C)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3","InChIKey":"YELGFTGWJGBAQU-UHFFFAOYSA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"59122-46-2","Substance Name":"Misoprostol","IUPAC Name":"Methyl (13E)-11alpha,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate","Molecular Formula":"C22H38O5","SMILES":"CCCCC(C)(O)C\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC","InChI":"InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1","InChIKey":"OJLOPKGSLYJEMD-URPKTTJQSA-N","Average Mass":382.541,"Monoisotopic Mass":382.27192}
{"CAS":"372497-52-4","Substance Name":"4-Chloro-N-[6,8-dibromo-2-(2-thienyl)imidazo[1,2-a]pyridin-3-yl]benzamide","IUPAC Name":"4-Chloro-N-[6,8-dibromo-2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-yl]benzamide","Molecular Formula":"C18H10Br2ClN3OS","SMILES":"ClC1=CC=C(C=C1)C(=O)NC1=C(N=C2N1C=C(Br)C=C2Br)C1=CC=CS1","InChI":"InChI=1S/C18H10Br2ClN3OS/c19-11-8-13(20)16-22-15(14-2-1-7-26-14)17(24(16)9-11)23-18(25)10-3-5-12(21)6-4-10/h1-9H,(H,23,25)","InChIKey":"MEWSBNIVOLYKGU-UHFFFAOYSA-N","Average Mass":511.62,"Monoisotopic Mass":508.85999}
{"CAS":"104311-70-8","Substance Name":"(-)-Barettin","IUPAC Name":"N-(3-{(2S,5Z)-5-[(6-Bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl}propyl)guanidine","Molecular Formula":"C17H19BrN6O2","SMILES":"NC(=N)NCCC[C@@H]1NC(=O)\\C(NC1=O)=C\\C1=CNC2=CC(Br)=CC=C12","InChI":"InChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6-/t12-/m0/s1","InChIKey":"YYFNNPXWRXQUPR-JVXNRYDGSA-N","Average Mass":419.283,"Monoisotopic Mass":418.07529}
{"CAS":"2587-90-8","Substance Name":"Demephion-S","IUPAC Name":"O,O-Dimethyl S-[2-(methylsulfanyl)ethyl] phosphorothioate","Molecular Formula":"C5H13O3PS2","SMILES":"COP(=O)(OC)SCCSC","InChI":"InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3","InChIKey":"PSTWJANBJOHFQJ-UHFFFAOYSA-N","Average Mass":216.25,"Monoisotopic Mass":216.00437}
{"CAS":"76-03-9","Substance Name":"Trichloroacetic acid","IUPAC Name":"Trichloroacetic acid","Molecular Formula":"C2HCl3O2","SMILES":"OC(=O)C(Cl)(Cl)Cl","InChI":"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","InChIKey":"YNJBWRMUSHSURL-UHFFFAOYSA-N","Average Mass":163.38,"Monoisotopic Mass":161.90421}
{"CAS":"547-65-9","Substance Name":"2(3H)-Furanone, dihydro-3-methylene-  (","IUPAC Name":"3-Methylideneoxolan-2-one","Molecular Formula":"C5H6O2","SMILES":"C=C1CCOC1=O","InChI":"InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2","InChIKey":"GSLDEZOOOSBFGP-UHFFFAOYSA-N","Average Mass":98.101,"Monoisotopic Mass":98.03678}
{"CAS":"NOCAS_1046072","Substance Name":"Furoquinoline alkaloid"}
{"CAS":"13320-71-3","Substance Name":"Molybdenum tetrachloride","IUPAC Name":"Molybdenum(4+) tetrachloride","Molecular Formula":"Cl4Mo","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Mo+4]","InChI":"InChI=1S/4ClH.Mo/h4*1H;/q;;;;+4/p-4","InChIKey":"OYMJNIHGVDEDFX-UHFFFAOYSA-J","Average Mass":237.75,"Monoisotopic Mass":237.78082}
{"CAS":"335161-19-8","Substance Name":"AM-2232","IUPAC Name":"5-[3-(Naphthalene-1-carbonyl)-1H-indol-1-yl]pentanenitrile","Molecular Formula":"C24H20N2O","SMILES":"O=C(C1=CN(CCCCC#N)C2=CC=CC=C12)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C24H20N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,16H2","InChIKey":"VWVAIBKHFCUSMD-UHFFFAOYSA-N","Average Mass":352.437,"Monoisotopic Mass":352.15756}
{"CAS":"271-95-4","Substance Name":"Benz(d)isoxazole","IUPAC Name":"1,2-Benzoxazole","Molecular Formula":"C7H5NO","SMILES":"O1N=CC2=CC=CC=C12","InChI":"InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H","InChIKey":"KTZQTRPPVKQPFO-UHFFFAOYSA-N","Average Mass":119.123,"Monoisotopic Mass":119.03711}
{"CAS":"38232-04-1","Substance Name":"Geddic acid","IUPAC Name":"Tetratriacontanoic acid","Molecular Formula":"C34H68O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)","InChIKey":"UTGPYHWDXYRYGT-UHFFFAOYSA-N","Average Mass":508.916,"Monoisotopic Mass":508.52193}
{"CAS":"1314-61-0","Substance Name":"Tantalum oxide (Ta2O5)","IUPAC Name":"Tantalum(5+) oxide (2/5)","Molecular Formula":"O5Ta2","SMILES":"[O--].[O--].[O--].[O--].[O--].[Ta+5].[Ta+5]","InChI":"InChI=1S/5O.2Ta/q5*-2;2*+5","InChIKey":"BPUBBGLMJRNUCC-UHFFFAOYSA-N","Average Mass":441.891,"Monoisotopic Mass":441.87057}
{"CAS":"3486-67-7","Substance Name":"Palmatine","IUPAC Name":"2,3,9,10-Tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium","Molecular Formula":"C21H22NO4","SMILES":"COC1=CC=C2C=C3C4=CC(OC)=C(OC)C=C4CC[N+]3=CC2=C1OC","InChI":"InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1","InChIKey":"QUCQEUCGKKTEBI-UHFFFAOYSA-N","Average Mass":352.409,"Monoisotopic Mass":352.15434}
{"CAS":"6104-30-9","Substance Name":"Isobutylidene diurea","IUPAC Name":"N,N'-(2-Methylpropane-1,1-diyl)diurea","Molecular Formula":"C6H14N4O2","SMILES":"CC(C)C(NC(N)=O)NC(N)=O","InChI":"InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)","InChIKey":"QFHMNFAUXJAINK-UHFFFAOYSA-N","Average Mass":174.204,"Monoisotopic Mass":174.11168}
{"CAS":"1837-57-6","Substance Name":"Ethacridine lactate","IUPAC Name":"2-Hydroxypropanoic acid--7-ethoxyacridine-3,9-diamine (1/1)","Molecular Formula":"C18H21N3O4","SMILES":"CC(O)C(O)=O.CCOC1=CC2=C(N)C3=C(C=C(N)C=C3)N=C2C=C1","InChI":"InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6)","InChIKey":"IYLLULUTZPKQBW-UHFFFAOYSA-N","Average Mass":343.383,"Monoisotopic Mass":343.15321}
{"CAS":"1313-22-0","Substance Name":"Manganese(II) selenide","IUPAC Name":"(Selenido)manganese","Molecular Formula":"MnSe","SMILES":"[Mn]=[Se]","InChI":"InChI=1S/Mn.Se","InChIKey":"JBIFUDKSVBLGTI-UHFFFAOYSA-N","Average Mass":133.909,"Monoisotopic Mass":134.85457}
{"CAS":"85-95-0","Substance Name":"4,4'-(3-Ethylhexane-2,4-diyl)diphenol","IUPAC Name":"4,4'-(3-Ethylhexane-2,4-diyl)diphenol","Molecular Formula":"C20H26O2","SMILES":"CCC(C(C)C1=CC=C(O)C=C1)C(CC)C1=CC=C(O)C=C1","InChI":"InChI=1/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3","InChIKey":"DUTFBSAKKUNBAL-UHFFFAOYSA-N","Average Mass":298.426,"Monoisotopic Mass":298.19328}
{"CAS":"56699-31-1","Substance Name":"Testosterone dipropionate","Molecular Formula":"C25H38O4","SMILES":"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC","InChI":"InChI=1S/C25H38O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h15,17-21H,5-14H2,1-4H3/t17-,18-,19-,20-,21-,24-,25-/m0/s1","InChIKey":"AWORKLQNESDOMD-YMKPZFJOSA-N","Average Mass":402.575,"Monoisotopic Mass":402.27701}
{"CAS":"63798-35-6","Substance Name":"Starch, acetate hexanedioate"}
{"CAS":"131747-25-6","Substance Name":"Scammonin I","Molecular Formula":"C50H84O21","SMILES":"CCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(OC(=O)C(\\C)=C\\C)C(O)C3O)C(C)OC(OC3C(O)C(O)C(CO)OC3OC3C(O)C(O)C(C)OC3O1)C2OC(=O)C(C)CC","InChI":"InChI=1/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+","InChIKey":"DGRGOOVTCYVEDQ-KIBLKLHPNA-N","Average Mass":1021.201,"Monoisotopic Mass":1020.55051}
{"CAS":"85797-13-3","Substance Name":"2-Amino-7-phosphonoheptanoic acid","IUPAC Name":"2-Amino-7-phosphonoheptanoic acid","Molecular Formula":"C7H16NO5P","SMILES":"NC(CCCCCP(O)(O)=O)C(O)=O","InChI":"InChI=1/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)","InChIKey":"MYDMWESTDPJANS-UHFFFAOYSA-N","Average Mass":225.181,"Monoisotopic Mass":225.07661}
{"CAS":"126766-31-2","Substance Name":"Methyl 4-[(3,4-dichlorophenyl)acetyl]-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate","IUPAC Name":"Methyl 4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate","Molecular Formula":"C19H25Cl2N3O3","SMILES":"COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3","InChIKey":"HJUAKZYKCANOOZ-UHFFFAOYSA-N","Average Mass":414.33,"Monoisotopic Mass":413.1273}
{"CAS":"41354-30-7","Substance Name":"Dimethisterone [USAN:INN:BAN:NF]","IUPAC Name":"(1S,3aS,3bR,5S,9aR,9bS,11aS)-1-Hydroxy-5,9a,11a-trimethyl-1-(prop-1-yn-1-yl)-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one--water (1/1) (non-preferred name)","Molecular Formula":"C23H34O3","SMILES":"O.CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C23H32O2.H2O/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4;/h14-15,17-19,25H,6-8,10-13H2,1-4H3;1H2/t15-,17+,18-,19-,21+,22-,23-;/m0./s1","InChIKey":"REHJTMDOJHAPJV-IVTQUDKZSA-N","Average Mass":358.522,"Monoisotopic Mass":358.25079}
{"CAS":"474-07-7","Substance Name":"Brazilin","IUPAC Name":"(6aS,11bR)-7,11b-Dihydrobenzo[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol","Molecular Formula":"C16H14O5","SMILES":"[H][C@]12C3=CC(O)=C(O)C=C3C[C@@]1(O)COC1=C2C=CC(O)=C1","InChI":"InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1","InChIKey":"UWHUTZOCTZJUKC-JKSUJKDBSA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"28300-74-5","Substance Name":"Antimony potassium tartrate trihydrate","Molecular Formula":"C8H10K2O15Sb2","SMILES":"O.O.O.[K+].[K+].[Sb+3].[Sb+3].[O-]C(C([O-])C([O-])=O)C([O-])=O.[O-]C(C([O-])C([O-])=O)C([O-])=O","InChI":"InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4","InChIKey":"WBTCZEPSIIFINA-UHFFFAOYSA-J","Average Mass":667.87,"Monoisotopic Mass":665.737}
{"CAS":"142-45-0","Substance Name":"2-Butynedioic acid","IUPAC Name":"But-2-ynedioic acid","Molecular Formula":"C4H2O4","SMILES":"OC(=O)C#CC(O)=O","InChI":"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)","InChIKey":"YTIVTFGABIZHHX-UHFFFAOYSA-N","Average Mass":114.056,"Monoisotopic Mass":113.99531}
{"CAS":"81-88-9","Substance Name":"Rhodamine B","IUPAC Name":"9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthen-10-ium chloride","Molecular Formula":"C28H31ClN2O3","SMILES":"[Cl-].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=CC=C1)C(O)=O","InChI":"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H","InChIKey":"PYWVYCXTNDRMGF-UHFFFAOYSA-N","Average Mass":479.02,"Monoisotopic Mass":478.20232}
{"CAS":"93-98-1","Substance Name":"N-Phenylbenzamide","IUPAC Name":"N-Phenylbenzamide","Molecular Formula":"C13H11NO","SMILES":"O=C(NC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)","InChIKey":"ZVSKZLHKADLHSD-UHFFFAOYSA-N","Average Mass":197.237,"Monoisotopic Mass":197.08406}
{"CAS":"13573-08-5","Substance Name":"Germanium iodide (GeI2)","IUPAC Name":"Diiodogermane","Molecular Formula":"GeH2I2","SMILES":"I[GeH2]I","InChI":"InChI=1S/GeH2I2/c2-1-3/h1H2","InChIKey":"NCEVYUFHPSXHDU-UHFFFAOYSA-N","Average Mass":328.455,"Monoisotopic Mass":329.74577}
{"CAS":"541-42-4","Substance Name":"Isopropyl nitrite","IUPAC Name":"Propan-2-yl nitrite","Molecular Formula":"C3H7NO2","SMILES":"CC(C)ON=O","InChI":"InChI=1S/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3","InChIKey":"SKRDXYBATCVEMS-UHFFFAOYSA-N","Average Mass":89.094,"Monoisotopic Mass":89.04768}
{"CAS":"78574-94-4","Substance Name":"(3beta,6alpha,9beta,16beta,20R,24S)-20,24-Epoxy-9,19-cyclolanostane-3,6,16,25-tetrol","Molecular Formula":"C30H50O5","SMILES":"[H][C@@]1([C@@H](O)C[C@@]2(C)[C@]3([H])C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O","InChI":"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1","InChIKey":"WENNXORDXYGDTP-UOUCMYEWSA-N","Average Mass":490.725,"Monoisotopic Mass":490.36582}
{"CAS":"9003-01-4","Substance Name":"Polyacrylic acid","Molecular Formula":"(C3H4O2)n","SMILES":"OC(=O)C=C |lp:0:2,2:2,Sg:n:0,4,2,3,1::ht|","InChI":"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)"}
{"CAS":"765-17-3","Substance Name":"10,12-Hexadecadien-1-ol","IUPAC Name":"(10E,12Z)-Hexadeca-10,12-dien-1-ol","Molecular Formula":"C16H30O","SMILES":"CCC\\C=C/C=C/CCCCCCCCCO","InChI":"InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+","InChIKey":"CIVIWCVVOFNUST-SCFJQAPRSA-N","Average Mass":238.415,"Monoisotopic Mass":238.22967}
{"CAS":"24587-49-3","Substance Name":"trans-4-hydroxycrotonic acid","Molecular Formula":"C4H6O3","SMILES":"OC\\C=C\\C(O)=O","InChI":"InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/b2-1+","InChIKey":"RMQJECWPWQIIPW-OWOJBTEDSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"30418-38-3","Substance Name":"Tretoquinol","IUPAC Name":"(1S)-1-[(3,4,5-Trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol","Molecular Formula":"C19H23NO5","SMILES":"COC1=CC(C[C@@H]2NCCC3=CC(O)=C(O)C=C23)=CC(OC)=C1OC","InChI":"InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1","InChIKey":"RGVPOXRFEPSFGH-AWEZNQCLSA-N","Average Mass":345.395,"Monoisotopic Mass":345.15762}
{"CAS":"12012-16-7","Substance Name":"Methane--thorium (1/1)","IUPAC Name":"Methane--thorium (1/1)","Molecular Formula":"CH4Th","SMILES":"C.[Th]","InChI":"InChI=1S/CH4.Th/h1H4;","InChIKey":"PVDQMINBEYCVDA-UHFFFAOYSA-N","Average Mass":248.081,"Monoisotopic Mass":248.06936}
{"CAS":"7527-91-5","Substance Name":"Acrisorcin","IUPAC Name":"4-Hexylbenzene-1,3-diol--acridin-9-amine (1/1)","Molecular Formula":"C25H28N2O2","SMILES":"CCCCCCC1=C(O)C=C(O)C=C1.NC1=C2C=CC=CC2=NC2=CC=CC=C12","InChI":"InChI=1S/C13H10N2.C12H18O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h1-8H,(H2,14,15);7-9,13-14H,2-6H2,1H3","InChIKey":"YZODJQFXMFEJRM-UHFFFAOYSA-N","Average Mass":388.511,"Monoisotopic Mass":388.21508}
{"CAS":"13477-10-6","Substance Name":"Barium hypochlorite","IUPAC Name":"Barium dihypochlorite","Molecular Formula":"BaCl2O2","SMILES":"[Ba++].[O-]Cl.[O-]Cl","InChI":"InChI=1S/Ba.2ClO/c;2*1-2/q+2;2*-1","InChIKey":"HPEWZLCIOKVLBZ-UHFFFAOYSA-N","Average Mass":240.23,"Monoisotopic Mass":239.83278}
{"CAS":"109-89-7","Substance Name":"Diethylamine","IUPAC Name":"N-Ethylethanamine","Molecular Formula":"C4H11N","SMILES":"CCNCC","InChI":"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","InChIKey":"HPNMFZURTQLUMO-UHFFFAOYSA-N","Average Mass":73.139,"Monoisotopic Mass":73.08915}
{"CAS":"16009-13-5","Substance Name":"Hemin","IUPAC Name":"Chlorido[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~2~N~21~,N~23~)di(propanoato)(2-)]ironato(2-)","Molecular Formula":"C34H32ClFeN4O4","SMILES":"CC1=C(CCC(O)=O)C2=N\\C\\1=C/C1=C(C)C(C=C)=C3\\C=C4/N=C(/C=C5\\N([Fe](Cl)N13)/C(=C\\2)C(CCC(O)=O)=C5C)C(C=C)=C4C","InChI":"InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;","InChIKey":"BTIJJDXEELBZFS-HXFTUNQESA-K","Average Mass":651.95,"Monoisotopic Mass":651.14614}
{"CAS":"78560-44-8","Substance Name":"(Perfluorooctyl)ethyltrichlorosilane","IUPAC Name":"Trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)silane","Molecular Formula":"C10H4Cl3F17Si","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl","InChI":"InChI=1S/C10H4Cl3F17Si/c11-31(12,13)2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30/h1-2H2","InChIKey":"VIFIHLXNOOCGLJ-UHFFFAOYSA-N","Average Mass":581.55,"Monoisotopic Mass":579.88764}
{"CAS":"872-31-1","Substance Name":"3-Bromothiophene","IUPAC Name":"3-Bromothiophene","Molecular Formula":"C4H3BrS","SMILES":"BrC1=CSC=C1","InChI":"InChI=1S/C4H3BrS/c5-4-1-2-6-3-4/h1-3H","InChIKey":"XCMISAPCWHTVNG-UHFFFAOYSA-N","Average Mass":163.03,"Monoisotopic Mass":161.91388}
{"CAS":"137882-98-5","Substance Name":"Abitesartan","IUPAC Name":"1-[(Pentanoyl{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}amino)methyl]cyclopentane-1-carboxylic acid","Molecular Formula":"C26H31N5O3","SMILES":"CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)CC1(CCCC1)C(O)=O","InChI":"InChI=1S/C26H31N5O3/c1-2-3-10-23(32)31(18-26(25(33)34)15-6-7-16-26)17-19-11-13-20(14-12-19)21-8-4-5-9-22(21)24-27-29-30-28-24/h4-5,8-9,11-14H,2-3,6-7,10,15-18H2,1H3,(H,33,34)(H,27,28,29,30)","InChIKey":"ZUMPSVPHCDJCMD-UHFFFAOYSA-N","Average Mass":461.566,"Monoisotopic Mass":461.24269}
{"CAS":"12001-29-5","Substance Name":"Chrysotile (Mg3H2(SiO4)2.H2O)","IUPAC Name":"Magnesium hydrogen orthosilicate--water (3/2/1)","Molecular Formula":"H4Mg3O9Si2","SMILES":"O.[Mg++].[Mg++].[Mg++].O[Si]([O-])([O-])[O-].O[Si]([O-])([O-])[O-]","InChI":"InChI=1S/3Mg.2HO4Si.H2O/c;;;2*1-5(2,3)4;/h;;;2*1H;1H2/q3*+2;2*-3;","InChIKey":"CWBIFDGMOSWLRQ-UHFFFAOYSA-N","Average Mass":277.108,"Monoisotopic Mass":275.89451}
{"CAS":"141474-54-6","Substance Name":"SDZ SER-082","Molecular Formula":"C15H20N2","SMILES":"[H][C@]12CCN(C)C[C@@]1([H])C1=CC=CC3=C1N(CC3)C2","InChI":"InChI=1S/C15H20N2/c1-16-7-5-12-9-17-8-6-11-3-2-4-13(15(11)17)14(12)10-16/h2-4,12,14H,5-10H2,1H3/t12-,14-/m1/s1","InChIKey":"YASBOGFWAMXINH-TZMCWYRMSA-N","Average Mass":228.339,"Monoisotopic Mass":228.16265}
{"CAS":"10309-37-2","Substance Name":"Bakuchiol","Molecular Formula":"C18H24O","SMILES":"CC(C)=CCC[C@@](C)(C=C)\\C=C\\C1=CC=C(O)C=C1","InChI":"InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1","InChIKey":"LFYJSSARVMHQJB-QIXNEVBVSA-N","Average Mass":256.389,"Monoisotopic Mass":256.18271}
{"CAS":"1888-71-7","Substance Name":"Hexachloropropene","IUPAC Name":"1,1,2,3,3,3-Hexachloroprop-1-ene","Molecular Formula":"C3Cl6","SMILES":"ClC(Cl)=C(Cl)C(Cl)(Cl)Cl","InChI":"InChI=1S/C3Cl6/c4-1(2(5)6)3(7,8)9","InChIKey":"VFDYKPARTDCDCU-UHFFFAOYSA-N","Average Mass":248.73,"Monoisotopic Mass":245.81312}
{"CAS":"7440-23-5","Substance Name":"Sodium","IUPAC Name":"Sodium","Molecular Formula":"Na","SMILES":"[Na]","InChI":"InChI=1S/Na.H","InChIKey":"MPMYQQHEHYDOCL-UHFFFAOYSA-N","Average Mass":22.98977,"Monoisotopic Mass":22.98977}
{"CAS":"101-68-8","Substance Name":"4,4'-Diphenylmethane diisocyanate","IUPAC Name":"1,1'-Methylenebis(4-isocyanatobenzene)","Molecular Formula":"C15H10N2O2","SMILES":"O=C=NC1=CC=C(CC2=CC=C(C=C2)N=C=O)C=C1","InChI":"InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2","InChIKey":"UPMLOUAZCHDJJD-UHFFFAOYSA-N","Average Mass":250.257,"Monoisotopic Mass":250.07423}
{"CAS":"71765-94-1","Substance Name":"16alpha-Iodo-17beta-Estradiol","IUPAC Name":"16alpha-Iodoestra-1,3,5(10)-triene-3,17beta-diol","Molecular Formula":"C18H23IO2","SMILES":"[H][C@@]12C[C@@H](I)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C18H23IO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1","InChIKey":"SSYGGPAGDDGXAF-ZXXIGWHRSA-N","Average Mass":398.284,"Monoisotopic Mass":398.07427}
{"CAS":"3859-41-4","Substance Name":"1,3-Cyclopentanedione","IUPAC Name":"Cyclopentane-1,3-dione","Molecular Formula":"C5H6O2","SMILES":"O=C1CCC(=O)C1","InChI":"InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2","InChIKey":"LOGSONSNCYTHPS-UHFFFAOYSA-N","Average Mass":98.101,"Monoisotopic Mass":98.03678}
{"CAS":"314-03-4","Substance Name":"Pimethixene","IUPAC Name":"1-Methyl-4-(9H-thioxanthen-9-ylidene)piperidine","Molecular Formula":"C19H19NS","SMILES":"CN1CCC(CC1)=C1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3","InChIKey":"NZLVRVYNQYGMAB-UHFFFAOYSA-N","Average Mass":293.43,"Monoisotopic Mass":293.12382}
{"CAS":"2090-64-4","Substance Name":"Carbonic acid, magnesium salt (2:1)","IUPAC Name":"Magnesium bis(hydrogen carbonate)","Molecular Formula":"C2H2MgO6","SMILES":"[Mg++].OC([O-])=O.OC([O-])=O","InChI":"InChI=1S/2CH2O3.Mg/c2*2-1(3)4;/h2*(H2,2,3,4);/q;;+2/p-2","InChIKey":"QWDJLDTYWNBUKE-UHFFFAOYSA-L","Average Mass":146.337,"Monoisotopic Mass":145.97018}
{"CAS":"7782-41-4","Substance Name":"Fluorine","IUPAC Name":"Fluorine","Molecular Formula":"F2","SMILES":"FF","InChI":"InChI=1S/F2/c1-2","InChIKey":"PXGOKWXKJXAPGV-UHFFFAOYSA-N","Average Mass":37.99681,"Monoisotopic Mass":37.99681}
{"CAS":"2610-10-8","Substance Name":"C.I.Direct Red 80","IUPAC Name":"Hexasodium 7,7'-[carbonylbis(azanediyl)]bis[4-hydroxy-3-({2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonate]","Molecular Formula":"C45H26N10Na6O21S6","SMILES":"[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OC1=C(N=NC2=CC=C(C=C2S([O-])(=O)=O)N=NC2=CC=C(C=C2)S([O-])(=O)=O)C(=CC2=C1C=CC(NC(=O)NC1=CC3=C(C=C1)C(O)=C(N=NC1=CC=C(C=C1S([O-])(=O)=O)N=NC1=CC=C(C=C1)S([O-])(=O)=O)C(=C3)S([O-])(=O)=O)=C2)S([O-])(=O)=O","InChI":"InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6","InChIKey":"YIQKLZYTHXTDDT-UHFFFAOYSA-H","Average Mass":1373.05,"Monoisotopic Mass":1371.89844}
{"CAS":"15829-53-5","Substance Name":"Mercury(I) oxide","Molecular Formula":"Hg2O","SMILES":"[Hg]O[Hg]","InChI":"InChI=1S/2Hg.O","InChIKey":"RPZHFKHTXCZXQV-UHFFFAOYSA-N","Average Mass":417.18,"Monoisotopic Mass":419.9362}
{"CAS":"1558-25-4","Substance Name":"Trichloro(chloromethyl)silane","IUPAC Name":"Trichloro(chloromethyl)silane","Molecular Formula":"CH2Cl4Si","SMILES":"ClC[Si](Cl)(Cl)Cl","InChI":"InChI=1S/CH2Cl4Si/c2-1-6(3,4)5/h1H2","InChIKey":"FYTPGBJPTDQJCG-UHFFFAOYSA-N","Average Mass":183.91,"Monoisotopic Mass":181.86799}
{"CAS":"62-57-7","Substance Name":"2-Methylalanine","IUPAC Name":"2-Methylalanine","Molecular Formula":"C4H9NO2","SMILES":"CC(C)(N)C(O)=O","InChI":"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","InChIKey":"FUOOLUPWFVMBKG-UHFFFAOYSA-N","Average Mass":103.121,"Monoisotopic Mass":103.06333}
{"CAS":"106-31-0","Substance Name":"Butanoic anhydride","IUPAC Name":"Butanoic anhydride","Molecular Formula":"C8H14O3","SMILES":"CCCC(=O)OC(=O)CCC","InChI":"InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3","InChIKey":"YHASWHZGWUONAO-UHFFFAOYSA-N","Average Mass":158.197,"Monoisotopic Mass":158.09429}
{"CAS":"14452-66-5","Substance Name":"Phosphorus oxide (PO)","Molecular Formula":"OP","SMILES":"O=[P]","InChI":"InChI=1S/OP/c1-2","InChIKey":"LFGREXWGYUGZLY-UHFFFAOYSA-N","Average Mass":46.973,"Monoisotopic Mass":46.96868}
{"CAS":"137281-23-3","Substance Name":"Pemetrexed","IUPAC Name":"N-{4-[2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid","Molecular Formula":"C20H21N5O6","SMILES":"NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1","InChI":"InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1","InChIKey":"WBXPDJSOTKVWSJ-ZDUSSCGKSA-N","Average Mass":427.417,"Monoisotopic Mass":427.14918}
{"CAS":"453-20-3","Substance Name":"3-Furanol, tetrahydro-","IUPAC Name":"Oxolan-3-ol","Molecular Formula":"C4H8O2","SMILES":"OC1CCOC1","InChI":"InChI=1S/C4H8O2/c5-4-1-2-6-3-4/h4-5H,1-3H2","InChIKey":"XDPCNPCKDGQBAN-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"487-90-1","Substance Name":"Porphobilinogen","IUPAC Name":"3-[5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid","Molecular Formula":"C10H14N2O4","SMILES":"NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1","InChI":"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)","InChIKey":"QSHWIQZFGQKFMA-UHFFFAOYSA-N","Average Mass":226.232,"Monoisotopic Mass":226.09536}
{"CAS":"86679-33-6","Substance Name":"(17alpha)-13-Ethyl-17-(1-oxobutoxy)-18,19-dinorpregn-4-en-20-yn-3-one","IUPAC Name":"(1R,3aS,3bR,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl butanoate (non-preferred name)","Molecular Formula":"C25H34O3","SMILES":"CCCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12CC)C#C","InChI":"InChI=1S/C25H34O3/c1-4-7-23(27)28-25(6-3)15-13-22-21-10-8-17-16-18(26)9-11-19(17)20(21)12-14-24(22,25)5-2/h3,16,19-22H,4-5,7-15H2,1-2H3/t19-,20+,21+,22-,24-,25-/m0/s1","InChIKey":"GPKLGCALNRZIDS-AYEDEZQKSA-N","Average Mass":382.544,"Monoisotopic Mass":382.25079}
{"CAS":"143591-04-2","Substance Name":"Kedarcidin chromophore","Molecular Formula":"C53H60ClN3O16","SMILES":"COC1=C(OC)C2=C(C=C(O)C(=C2)C(=O)N[C@@H]2CC(=O)OC[C@@H](O[C@H]3C[C@H](O)[C@@H]([C@H](C)O3)N(C)C)\\C3=C\\C#C[C@@H]4O[C@@]44[C@@H](O[C@H]5C[C@@](C)(O)[C@@H](O)[C@H](C)O5)[C@@H](OC5=CC=C2N=C5Cl)C=C4C#C3)C=C1OC(C)C","InChI":"InChI=1S/C53H60ClN3O16/c1-25(2)67-38-18-29-17-35(58)32(20-31(29)46(64-8)47(38)65-9)51(62)56-34-21-42(60)66-24-40(71-43-22-36(59)45(57(6)7)26(3)68-43)28-11-10-12-41-53(73-41)30(14-13-28)19-39(70-37-16-15-33(34)55-50(37)54)49(53)72-44-23-52(5,63)48(61)27(4)69-44/h11,15-20,25-27,34,36,39-41,43-45,48-49,58-59,61,63H,21-24H2,1-9H3,(H,56,62)/b28-11+/t26-,27-,34+,36-,39-,40+,41-,43-,44-,45+,48-,49-,52+,53+/m0/s1","InChIKey":"RSXFZXJOBQZOOM-WXIIGEIKSA-N","Average Mass":1030.52,"Monoisotopic Mass":1029.36621}
{"CAS":"26062-79-3","Substance Name":"Polyquaternium-6"}
{"CAS":"5340-36-3","Substance Name":"3-Methyl-3-octanol","IUPAC Name":"3-Methyloctan-3-ol","Molecular Formula":"C9H20O","SMILES":"CCCCCC(C)(O)CC","InChI":"InChI=1/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3","InChIKey":"JEWXYDDSLPIBBO-UHFFFAOYSA-N","Average Mass":144.258,"Monoisotopic Mass":144.15141}
{"CAS":"75-31-0","Substance Name":"Isopropylamine","IUPAC Name":"Propan-2-amine","Molecular Formula":"C3H9N","SMILES":"CC(C)N","InChI":"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3","InChIKey":"JJWLVOIRVHMVIS-UHFFFAOYSA-N","Average Mass":59.112,"Monoisotopic Mass":59.0735}
{"CAS":"92623-85-3","Substance Name":"Milnacipran","IUPAC Name":"(1R,2S)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide","Molecular Formula":"C15H22N2O","SMILES":"CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1","InChI":"InChI=1/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/s2","InChIKey":"GJJFMKBJSRMPLA-UYWMCZCJNA-N","Average Mass":246.354,"Monoisotopic Mass":246.17321}
{"CAS":"2309-49-1","Substance Name":"Theacrine","IUPAC Name":"1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione","Molecular Formula":"C9H12N4O3","SMILES":"CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O","InChI":"InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3","InChIKey":"QGDOQULISIQFHQ-UHFFFAOYSA-N","Average Mass":224.22,"Monoisotopic Mass":224.09094}
{"CAS":"623-47-2","Substance Name":"Ethyl propiolate","IUPAC Name":"Ethyl prop-2-ynoate","Molecular Formula":"C5H6O2","SMILES":"CCOC(=O)C#C","InChI":"InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3","InChIKey":"FMVJYQGSRWVMQV-UHFFFAOYSA-N","Average Mass":98.101,"Monoisotopic Mass":98.03678}
{"CAS":"79243-67-7","Substance Name":"Propylmesterolone","Molecular Formula":"C23H38O2","SMILES":"[H][C@@]12CC[C@@](O)(CCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C[C@H](C)[C@]12C","InChI":"InChI=1S/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h15-16,18-20,25H,5-14H2,1-4H3/t15-,16-,18-,19-,20-,21-,22-,23-/m0/s1","InChIKey":"IMFNBOMNWHWKQD-MXENSADDSA-N","Average Mass":346.555,"Monoisotopic Mass":346.28718}
{"CAS":"10141-00-1","Substance Name":"Sulfuric acid, chromium(3+) potassium salt (2:1:1)","IUPAC Name":"Chromium(3+) potassium sulfate (1/1/2)","Molecular Formula":"CrKO8S2","SMILES":"[K+].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Cr.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4","InChIKey":"OIDPCXKPHYRNKH-UHFFFAOYSA-J","Average Mass":283.21,"Monoisotopic Mass":282.80767}
{"CAS":"3658-77-3","Substance Name":"4-Hydroxy-2,5-dimethyl-3(2H)furanone","IUPAC Name":"4-Hydroxy-2,5-dimethylfuran-3(2H)-one","Molecular Formula":"C6H8O3","SMILES":"CC1OC(C)=C(O)C1=O","InChI":"InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3","InChIKey":"INAXVXBDKKUCGI-UHFFFAOYSA-N","Average Mass":128.127,"Monoisotopic Mass":128.04734}
{"CAS":"68497-62-1","Substance Name":"Pramiracetam","IUPAC Name":"N-{2-[Di(propan-2-yl)amino]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide","Molecular Formula":"C14H27N3O2","SMILES":"CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C","InChI":"InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)","InChIKey":"ZULJGOSFKWFVRX-UHFFFAOYSA-N","Average Mass":269.389,"Monoisotopic Mass":269.21033}
{"CAS":"14233-37-5","Substance Name":"1,4-Bis(N-isopropylamino)anthraquinone","IUPAC Name":"1,4-Bis[(propan-2-yl)amino]anthracene-9,10-dione","Molecular Formula":"C20H22N2O2","SMILES":"CC(C)NC1=CC=C(NC(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O","InChI":"InChI=1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3","InChIKey":"BLFZMXOCPASACY-UHFFFAOYSA-N","Average Mass":322.408,"Monoisotopic Mass":322.16813}
{"CAS":"877373-00-7","Substance Name":"Glycyrrhizol","IUPAC Name":"1-Methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-3,9-diol","Molecular Formula":"C26H28O5","SMILES":"COC1=C2C3=C(COC2=CC(O)=C1CC=C(C)C)C1=CC(CC=C(C)C)=C(O)C=C1O3","InChI":"InChI=1S/C26H28O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,27-28H,8-9,13H2,1-5H3","InChIKey":"CBPFOSMNDISZLV-UHFFFAOYSA-N","Average Mass":420.505,"Monoisotopic Mass":420.19367}
{"CAS":"14337-11-2","Substance Name":"Phosphorus heptabromide","Molecular Formula":"Br7P","SMILES":"Br[Br-]Br.Br[P+](Br)(Br)Br","InChI":"InChI=1S/Br4P.Br3/c1-5(2,3)4;1-3-2/q+1;-1","InChIKey":"QBFSXBUUGDHSFY-UHFFFAOYSA-N","Average Mass":590.302,"Monoisotopic Mass":583.40213}
{"CAS":"174484-41-4","Substance Name":"Tipranavir","IUPAC Name":"N-(3-{(1R)-1-[(6R)-4-Hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide","Molecular Formula":"C31H33F3N2O5S","SMILES":"CCC[C@@]1(CCC2=CC=CC=C2)CC(O)=C([C@H](CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C=N3)C(F)(F)F)=C2)C(=O)O1","InChI":"InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1","InChIKey":"SUJUHGSWHZTSEU-FYBSXPHGSA-N","Average Mass":602.67,"Monoisotopic Mass":602.20623}
{"CAS":"875-30-9","Substance Name":"1,3-Dimethylindole","IUPAC Name":"1,3-Dimethyl-1H-indole","Molecular Formula":"C10H11N","SMILES":"CN1C=C(C)C2=CC=CC=C12","InChI":"InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3","InChIKey":"NAPPMSNSLWACIV-UHFFFAOYSA-N","Average Mass":145.205,"Monoisotopic Mass":145.08915}
{"CAS":"14635-75-7","Substance Name":"Nitrosyl tetrafluoroborate","IUPAC Name":"Oxoammonium tetrafluoridoborate(1-)","Molecular Formula":"BF4H2NO","SMILES":"[NH2+]=O.F[B-](F)(F)F","InChI":"InChI=1S/BF4.H2NO/c2-1(3,4)5;1-2/h;1H2/q-1;+1","InChIKey":"CYLOZTYJBXHMJA-UHFFFAOYSA-N","Average Mass":118.83,"Monoisotopic Mass":119.01656}
{"CAS":"109-87-5","Substance Name":"Dimethoxymethane","IUPAC Name":"Dimethoxymethane","Molecular Formula":"C3H8O2","SMILES":"COCOC","InChI":"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3","InChIKey":"NKDDWNXOKDWJAK-UHFFFAOYSA-N","Average Mass":76.095,"Monoisotopic Mass":76.05243}
{"CAS":"33178-86-8","Substance Name":"Alinidine","IUPAC Name":"N-(2,6-Dichlorophenyl)-N-(prop-2-en-1-yl)-4,5-dihydro-1H-imidazol-2-amine","Molecular Formula":"C12H13Cl2N3","SMILES":"ClC1=CC=CC(Cl)=C1N(CC=C)C1=NCCN1","InChI":"InChI=1S/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,15,16)","InChIKey":"OXTYVEUAQHPPMV-UHFFFAOYSA-N","Average Mass":270.16,"Monoisotopic Mass":269.04865}
{"CAS":"84954-93-8","Substance Name":"Rosarin","Molecular Formula":"C20H28O10","SMILES":"OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC\\C=C\\C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1","InChIKey":"IEBFEMIXXHIISM-YZOUKVLTSA-N","Average Mass":428.434,"Monoisotopic Mass":428.16825}
{"CAS":"1666-13-3","Substance Name":"Diselenide, diphenyl","IUPAC Name":"Diphenyldiselane","Molecular Formula":"C12H10Se2","SMILES":"[Se]([Se]C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H","InChIKey":"YWWZCHLUQSHMCL-UHFFFAOYSA-N","Average Mass":312.154,"Monoisotopic Mass":313.91129}
{"CAS":"1033805-22-9","Substance Name":"Telotristat ethyl","Molecular Formula":"C27H26ClF3N6O3","SMILES":"CCOC(=O)[C@@H](N)CC1=CC=C(C=C1)C1=CC(O[C@H](C2=CC=C(Cl)C=C2N2C=CC(C)=N2)C(F)(F)F)=NC(N)=N1","InChI":"InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1","InChIKey":"MDSQOJYHHZBZKA-GBXCKJPGSA-N","Average Mass":574.99,"Monoisotopic Mass":574.1707}
{"CAS":"1314-80-3","Substance Name":"Phosphorus pentasulfide","IUPAC Name":"1lambda~5~,3lambda~5~,5lambda~5~,7lambda~5~-Tricyclo[3.3.1.1~3,7~]tetraphosphathiane-1,3,5,7-tetrathione","Molecular Formula":"P4S10","SMILES":"S=P12SP3(=S)SP(=S)(S1)SP(=S)(S2)S3","InChI":"InChI=1S/P4S10/c5-1-9-2(6)12-3(7,10-1)14-4(8,11-1)13-2","InChIKey":"CYQAYERJWZKYML-UHFFFAOYSA-N","Average Mass":444.5,"Monoisotopic Mass":443.61576}
{"CAS":"32909-92-5","Substance Name":"Sulfametrole","IUPAC Name":"4-Amino-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzene-1-sulfonamide","Molecular Formula":"C9H10N4O3S2","SMILES":"COC1=NSN=C1NS(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)","InChIKey":"IZOYMGQQVNAMHS-UHFFFAOYSA-N","Average Mass":286.32,"Monoisotopic Mass":286.01943}
{"CAS":"11016-07-2","Substance Name":"Perimycin","Molecular Formula":"C59H86N2O17","SMILES":"CNC1=CC=C(C=C1)C(=O)CC(O)CCC(C)C1=C(C)C=CC=CC=CC=CC=CC=CC=CC(CC(O)C(C)C(O)CC(=O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(=O)O1)OC1O[C@H](C)[C@@H](N)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C59H86N2O17/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-50(77-59-57(75)56(74)55(60)39(4)76-59)35-52(71)38(3)51(70)33-48(68)30-46(66)28-44(64)26-43(63)27-45(65)29-47(67)31-49(69)34-54(73)78-58(36)37(2)20-25-42(62)32-53(72)40-21-23-41(61-5)24-22-40/h6-19,21-24,37-39,42-45,47,49-52,55-57,59,61-65,67,69-71,74-75H,20,25-35,60H2,1-5H3/t37?,38?,39-,42?,43?,44?,45?,47?,49?,50?,51?,52?,55-,56+,57+,59?/m1/s1","InChIKey":"QPQMKHKBRKAVRZ-LGEYLQGTSA-N","Average Mass":1095.334,"Monoisotopic Mass":1094.59265}
{"CAS":"10453-89-1","Substance Name":"Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-","IUPAC Name":"2,2-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid","Molecular Formula":"C10H16O2","SMILES":"CC(C)=CC1C(C(O)=O)C1(C)C","InChI":"InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)","InChIKey":"XLOPRKKSAJMMEW-UHFFFAOYSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"11003-57-9","Substance Name":"Desmosine","Molecular Formula":"C24H40N5O8","SMILES":"N[C@@H](CCCC[N+]1=CC(CC[C@H](N)C(O)=O)=C(CCC[C@H](N)C(O)=O)C(CC[C@H](N)C(O)=O)=C1)C(O)=O","InChI":"InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1","InChIKey":"VEVRNHHLCPGNDU-MUGJNUQGSA-O","Average Mass":526.61,"Monoisotopic Mass":526.28714}
{"CAS":"157232-64-9","Substance Name":"Cereulide","Molecular Formula":"C57H96N6O18","SMILES":"CC(C)C[C@H]1OC(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@@H](C)NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C","InChI":"InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+/m1/s1","InChIKey":"JWWAHGUHYLWQCQ-UHZBFKKDSA-N","Average Mass":1153.419,"Monoisotopic Mass":1152.67811}
{"CAS":"481-26-5","Substance Name":"5beta-Pregnane","IUPAC Name":"5beta-Pregnane","Molecular Formula":"C21H36","SMILES":"CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1","InChIKey":"JWMFYGXQPXQEEM-NUNROCCHSA-N","Average Mass":288.519,"Monoisotopic Mass":288.2817}
{"CAS":"1143-11-9","Substance Name":"4,5,6,7,8-Pentahydroxy-1,2-naphthalenedione","Molecular Formula":"C10H6O7","SMILES":"OC1=CC(=O)C(=O)C2=C(O)C(O)=C(O)C(O)=C12","InChI":"InChI=1S/C10H6O7/c11-2-1-3(12)6(13)5-4(2)7(14)9(16)10(17)8(5)15/h1,11,14-17H","InChIKey":"OSCDUVMWLUYRCU-UHFFFAOYSA-N","Average Mass":238.151,"Monoisotopic Mass":238.01135}
{"CAS":"66148-78-5","Substance Name":"Negaban","IUPAC Name":"(2S,5R,6S)-6-[2-Carboxy(thiophen-3-yl)acetamido]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C16H18N2O7S2","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C(C(O)=O)C1=CSC=C1)OC)C(O)=O","InChI":"InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1","InChIKey":"BVCKFLJARNKCSS-DWPRYXJFSA-N","Average Mass":414.45,"Monoisotopic Mass":414.05554}
{"CAS":"202466-68-0","Substance Name":"4-Amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide","IUPAC Name":"4-Amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzene-1-sulfonamide","Molecular Formula":"C12H16N6O2S","SMILES":"CNC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(NC)=N1","InChI":"InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)","InChIKey":"JELFWSXQTXRMAJ-UHFFFAOYSA-N","Average Mass":308.36,"Monoisotopic Mass":308.10555}
{"CAS":"326588-01-6","Substance Name":"Methane hydrate (4:23)","Molecular Formula":"C4H62O23","SMILES":"C.C.C.C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O","InChI":"InChI=1S/4CH4.23H2O/h4*1H4;23*1H2","InChIKey":"NMJORVOYSJLJGU-UHFFFAOYSA-N","Average Mass":478.517,"Monoisotopic Mass":478.36819}
{"CAS":"108-46-3","Substance Name":"Resorcinol","IUPAC Name":"Benzene-1,3-diol","Molecular Formula":"C6H6O2","SMILES":"OC1=CC(O)=CC=C1","InChI":"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H","InChIKey":"GHMLBKRAJCXXBS-UHFFFAOYSA-N","Average Mass":110.112,"Monoisotopic Mass":110.03678}
{"CAS":"2185863-15-2","Substance Name":"FUB-144","IUPAC Name":"{1-[(4-Fluorophenyl)methyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone","Molecular Formula":"C23H24FNO","SMILES":"CC1(C)C(C(=O)C2=CN(CC3=CC=C(F)C=C3)C3=C2C=CC=C3)C1(C)C","InChI":"InChI=1S/C23H24FNO/c1-22(2)21(23(22,3)4)20(26)18-14-25(19-8-6-5-7-17(18)19)13-15-9-11-16(24)12-10-15/h5-12,14,21H,13H2,1-4H3","InChIKey":"UXOFEILQVZFLRH-UHFFFAOYSA-N","Average Mass":349.449,"Monoisotopic Mass":349.18419}
{"CAS":"76823-03-5","Substance Name":"5-Carboxyfluorescein","IUPAC Name":"3',6'-Dihydroxy-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthene]-5-carboxylic acid","Molecular Formula":"C21H12O7","SMILES":"OC(=O)C1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C12","InChI":"InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)","InChIKey":"NJYVEMPWNAYQQN-UHFFFAOYSA-N","Average Mass":376.32,"Monoisotopic Mass":376.0583}
{"CAS":"775-01-9","Substance Name":"(+/-)-3,4-Dihydroxymandelic acid","IUPAC Name":"(3,4-Dihydroxyphenyl)(hydroxy)acetic acid","Molecular Formula":"C8H8O5","SMILES":"OC(C(O)=O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)","InChIKey":"RGHMISIYKIHAJW-UHFFFAOYSA-N","Average Mass":184.147,"Monoisotopic Mass":184.03717}
{"CAS":"2372-70-5","Substance Name":"Ethyl 4-phenyl-1-(2-propen-1-yl)-4-piperidinecarboxylate","IUPAC Name":"Ethyl 4-phenyl-1-(prop-2-en-1-yl)piperidine-4-carboxylate","Molecular Formula":"C17H23NO2","SMILES":"CCOC(=O)C1(CCN(CC=C)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H23NO2/c1-3-12-18-13-10-17(11-14-18,16(19)20-4-2)15-8-6-5-7-9-15/h3,5-9H,1,4,10-14H2,2H3","InChIKey":"YUNKDDDGCRLMAF-UHFFFAOYSA-N","Average Mass":273.376,"Monoisotopic Mass":273.17288}
{"CAS":"13780-06-8","Substance Name":"Calcium nitrite","IUPAC Name":"Calcium dinitrite","Molecular Formula":"CaN2O4","SMILES":"[Ca++].[O-]N=O.[O-]N=O","InChI":"InChI=1S/Ca.2HNO2/c;2*2-1-3/h;2*(H,2,3)/q+2;;/p-2","InChIKey":"AONJRPXZCVADKF-UHFFFAOYSA-L","Average Mass":132.088,"Monoisotopic Mass":131.9484}
{"CAS":"760-93-0","Substance Name":"Methacrylic anhydride","IUPAC Name":"2-Methylprop-2-enoic anhydride","Molecular Formula":"C8H10O3","SMILES":"CC(=C)C(=O)OC(=O)C(C)=C","InChI":"InChI=1S/C8H10O3/c1-5(2)7(9)11-8(10)6(3)4/h1,3H2,2,4H3","InChIKey":"DCUFMVPCXCSVNP-UHFFFAOYSA-N","Average Mass":154.165,"Monoisotopic Mass":154.06299}
{"CAS":"66840-44-6","Substance Name":"Copper ibuprofenate"}
{"CAS":"75645-22-6","Substance Name":"2-Amino-3-{2-[4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-5-yl}propanoate","IUPAC Name":"2-Amino-3-{2-[4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-5-yl}propanoate","Molecular Formula":"C13H23N5O3","SMILES":"C[N+](C)(C)C(CCC1=NC=C(CC(N)C([O-])=O)N1)C(N)=O","InChI":"InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)","InChIKey":"FOOBQHKMWYGHCE-UHFFFAOYSA-N","Average Mass":297.359,"Monoisotopic Mass":297.18009}
{"CAS":"10102-43-9","Substance Name":"Nitric oxide","IUPAC Name":"Oxoamino","Molecular Formula":"NO","SMILES":"[N]=O","InChI":"InChI=1S/NO/c1-2","InChIKey":"MWUXSHHQAYIFBG-UHFFFAOYSA-N","Average Mass":30.006,"Monoisotopic Mass":29.99799}
{"CAS":"12058-66-1","Substance Name":"Disodium stannate","IUPAC Name":"Disodium tris(oxido)stannate(2-)","Molecular Formula":"Na2O3Sn","SMILES":"[Na+].[Na+].O=[Sn--](=O)=O","InChI":"InChI=1S/2Na.3O.Sn/q2*+1;;;;-2","InChIKey":"ZURGJWQTMOPOIB-UHFFFAOYSA-N","Average Mass":212.687,"Monoisotopic Mass":213.86648}
{"CAS":"38966-21-1","Substance Name":"Aphidicolin","IUPAC Name":"(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-Bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol","Molecular Formula":"C20H34O4","SMILES":"C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO","InChI":"InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1","InChIKey":"NOFOAYPPHIUXJR-APNQCZIXSA-N","Average Mass":338.488,"Monoisotopic Mass":338.24571}
{"CAS":"24809-02-7","Substance Name":"Hexestrol diphosphate","IUPAC Name":"[(3R,4S)-Hexane-3,4-diyl]di(4,1-phenylene) bis[dihydrogen (phosphate)]","Molecular Formula":"C18H24O8P2","SMILES":"CC[C@@H]([C@@H](CC)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(OP(O)(O)=O)C=C1","InChI":"InChI=1S/C18H24O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/t17-,18+","InChIKey":"JBDIWCWZUDNWTL-HDICACEKSA-N","Average Mass":430.33,"Monoisotopic Mass":430.09464}
{"CAS":"84-51-5","Substance Name":"2-Ethylanthraquinone","IUPAC Name":"2-Ethylanthracene-9,10-dione","Molecular Formula":"C16H12O2","SMILES":"CCC1=CC2=C(C=C1)C(=O)C1=C(C=CC=C1)C2=O","InChI":"InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3","InChIKey":"SJEBAWHUJDUKQK-UHFFFAOYSA-N","Average Mass":236.27,"Monoisotopic Mass":236.08373}
{"CAS":"476-28-8","Substance Name":"Lycorine","IUPAC Name":"(1S,2S,12bS,12cS)-2,4,5,7,12b,12c-Hexahydro-1H,10H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol","Molecular Formula":"C16H17NO4","SMILES":"O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O","InChI":"InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1","InChIKey":"XGVJWXAYKUHDOO-DANNLKNASA-N","Average Mass":287.315,"Monoisotopic Mass":287.11576}
{"CAS":"70-69-9","Substance Name":"4'-Aminopropiophenone","IUPAC Name":"1-(4-Aminophenyl)propan-1-one","Molecular Formula":"C9H11NO","SMILES":"CCC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3","InChIKey":"FSWXOANXOQPCFF-UHFFFAOYSA-N","Average Mass":149.193,"Monoisotopic Mass":149.08406}
{"CAS":"7681-82-5","Substance Name":"Sodium iodide","IUPAC Name":"Sodium iodide","Molecular Formula":"INa","SMILES":"[Na+].[I-]","InChI":"InChI=1S/HI.Na/h1H;/q;+1/p-1","InChIKey":"FVAUCKIRQBBSSJ-UHFFFAOYSA-M","Average Mass":149.89424,"Monoisotopic Mass":149.89424}
{"CAS":"598-75-4","Substance Name":"2-Butanol, 3-methyl-","IUPAC Name":"3-Methylbutan-2-ol","Molecular Formula":"C5H12O","SMILES":"CC(C)C(C)O","InChI":"InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3","InChIKey":"MXLMTQWGSQIYOW-UHFFFAOYSA-N","Average Mass":88.15,"Monoisotopic Mass":88.08881}
{"CAS":"1299-86-1","Substance Name":"Aluminum carbide (Al4C3)","IUPAC Name":"[Methanediylidenebis(alumanylylidenemethanylylidyne)]bis(alumane)","Molecular Formula":"C3Al4","SMILES":"[Al]#C[Al]=C=[Al]C#[Al]","InChI":"InChI=1S/3C.4Al","InChIKey":"CAVCGVPGBKGDTG-UHFFFAOYSA-N","Average Mass":143.959,"Monoisotopic Mass":143.92615}
{"CAS":"63132-39-8","Substance Name":"Olpadronic acid","IUPAC Name":"[3-(Dimethylamino)-1-hydroxypropane-1,1-diyl]bis(phosphonic acid)","Molecular Formula":"C5H15NO7P2","SMILES":"CN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O","InChI":"InChI=1S/C5H15NO7P2/c1-6(2)4-3-5(7,14(8,9)10)15(11,12)13/h7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)","InChIKey":"UGEPSJNLORCRBO-UHFFFAOYSA-N","Average Mass":263.123,"Monoisotopic Mass":263.03238}
{"CAS":"95634-82-5","Substance Name":"Batelapine","IUPAC Name":"2-Methyl-5-(4-methylpiperazin-1-yl)-11H-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine","Molecular Formula":"C16H20N6","SMILES":"CN1CCN(CC1)C1=NC2=CC=CC=C2CC2=NC(C)=NN12","InChI":"InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3","InChIKey":"PUHMYHQVPODHCZ-UHFFFAOYSA-N","Average Mass":296.378,"Monoisotopic Mass":296.17494}
{"CAS":"25126-32-3","Substance Name":"Sincalide","IUPAC Name":"L-alpha-Aspartyl-O-sulfo-L-tyrosyl-L-methionylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide","Molecular Formula":"C49H62N10O16S3","SMILES":"CSCC[C@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","InChI":"InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1","InChIKey":"IZTQOLKUZKXIRV-YRVFCXMDSA-N","Average Mass":1143.27,"Monoisotopic Mass":1142.35074}
{"CAS":"865-48-5","Substance Name":"2-Propanol, 2-methyl-, sodium salt","IUPAC Name":"Sodium 2-methylpropan-2-olate","Molecular Formula":"C4H9NaO","SMILES":"[Na+].CC(C)(C)[O-]","InChI":"InChI=1S/C4H9O.Na/c1-4(2,3)5;/h1-3H3;/q-1;+1","InChIKey":"MFRIHAYPQRLWNB-UHFFFAOYSA-N","Average Mass":96.105,"Monoisotopic Mass":96.05511}
{"CAS":"1269440-17-6","Substance Name":"LGX-818","IUPAC Name":"Methyl [(2S)-1-({4-[3-{5-chloro-2-fluoro-3-[(methanesulfonyl)amino]phenyl}-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate","Molecular Formula":"C22H27ClFN7O4S","SMILES":"COC(=O)N[C@@H](C)CNC1=NC=CC(=N1)C1=CN(N=C1C1=C(F)C(NS(C)(=O)=O)=CC(Cl)=C1)C(C)C","InChI":"InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1","InChIKey":"CMJCXYNUCSMDBY-ZDUSSCGKSA-N","Average Mass":540.01,"Monoisotopic Mass":539.15178}
{"CAS":"14332-53-7","Substance Name":"Magnesium monohydride","Molecular Formula":"HMg","SMILES":"[H-].[Mg+]","InChI":"InChI=1S/Mg.H/q+1;-1","InChIKey":"JCDGJNVUGWQSHM-UHFFFAOYSA-N","Average Mass":25.313,"Monoisotopic Mass":24.99287}
{"CAS":"147517-08-6","Substance Name":"(3R)-6,8-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-one","IUPAC Name":"(3R)-6,8-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one","Molecular Formula":"C16H14O6","SMILES":"[H][C@@]1(CC2=C(C(O)=CC(O)=C2)C(=O)O1)C1=CC(O)=C(OC)C=C1","InChI":"InChI=1S/C16H14O6/c1-21-13-3-2-8(5-11(13)18)14-6-9-4-10(17)7-12(19)15(9)16(20)22-14/h2-5,7,14,17-19H,6H2,1H3/t14-/m1/s1","InChIKey":"MZKMQBPFGDJUFV-CQSZACIVSA-N","Average Mass":302.282,"Monoisotopic Mass":302.07904}
{"CAS":"66451-06-7","Substance Name":"Bornaprolol","Molecular Formula":"C19H29NO2","SMILES":"CC(C)NCC(O)COC1=C(C=CC=C1)C1CC2CCC1C2","InChI":"InChI=1/C19H29NO2/c1-13(2)20-11-16(21)12-22-19-6-4-3-5-17(19)18-10-14-7-8-15(18)9-14/h3-6,13-16,18,20-21H,7-12H2,1-2H3","InChIKey":"NACJSVRGPPMZRS-UHFFFAOYSA-N","Average Mass":303.446,"Monoisotopic Mass":303.21983}
{"CAS":"66508-53-0","Substance Name":"Fosmidomycin","IUPAC Name":"{3-[Formyl(hydroxy)amino]propyl}phosphonic acid","Molecular Formula":"C4H10NO5P","SMILES":"ON(CCCP(O)(O)=O)C=O","InChI":"InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)","InChIKey":"GJXWDTUCERCKIX-UHFFFAOYSA-N","Average Mass":183.1,"Monoisotopic Mass":183.02966}
{"CAS":"7696-12-0","Substance Name":"Tetramethrin","IUPAC Name":"(1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C19H25NO4","SMILES":"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C","InChI":"InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3","InChIKey":"CXBMCYHAMVGWJQ-UHFFFAOYSA-N","Average Mass":331.412,"Monoisotopic Mass":331.17836}
{"CAS":"324572-93-2","Substance Name":"T-0156 hydrochloride","Molecular Formula":"C31H30ClN5O7","SMILES":"Cl.COC(=O)C1=C(C2=CC(OC)=C(OC)C(OC)=C2)C2=C(C(=O)N1CC1=CC(C)=NC=C1)C(OCC1=NC=CC=N1)=NC=C2","InChI":"InChI=1S/C31H29N5O7.ClH/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24;/h6-15H,16-17H2,1-5H3;1H","InChIKey":"RBJCBXAXUHCWBR-UHFFFAOYSA-N","Average Mass":620.06,"Monoisotopic Mass":619.18338}
{"CAS":"603-76-9","Substance Name":"1H-Indole, 1-methyl-","IUPAC Name":"1-Methyl-1H-indole","Molecular Formula":"C9H9N","SMILES":"CN1C=CC2=CC=CC=C12","InChI":"InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3","InChIKey":"BLRHMMGNCXNXJL-UHFFFAOYSA-N","Average Mass":131.178,"Monoisotopic Mass":131.0735}
{"CAS":"295327-13-8","Substance Name":"(-)-(S)-Methanophenazine","IUPAC Name":"2-{[(3S,6E,10E,14E)-3,7,11,15,19-Pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy}phenazine","Molecular Formula":"C37H50N2O","SMILES":"C[C@H](CCOC1=CC2=NC3=CC=CC=C3N=C2C=C1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+/t32-/m0/s1","InChIKey":"VRHMBACMYZITGD-ZXGAWIPVSA-N","Average Mass":538.82,"Monoisotopic Mass":538.39231}
{"CAS":"4434-05-3","Substance Name":"Coumermycin A1","Molecular Formula":"C55H59N5O20","SMILES":"CO[C@@H]1[C@@H](OC(=O)C2=CC=C(C)N2)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=C(C)C(=CN4)C(=O)NC4=C(O)C5=CC=C(O[C@@H]6OC(C)(C)[C@H](OC)[C@@H](OC(=O)C7=CC=C(C)N7)[C@H]6O)C(C)=C5OC4=O)C(=O)OC3=C2C)OC1(C)C","InChI":"InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1","InChIKey":"WTIJXIZOODAMJT-DHFGXMAYSA-N","Average Mass":1110.092,"Monoisotopic Mass":1109.37534}
{"CAS":"NOCAS_865179","Substance Name":"11-Methyl-3,20-dioxo-19-norpregn-4-en-17-yl acetate","IUPAC Name":"11-Methyl-3,20-dioxo-19-norpregn-4-en-17-yl acetate","Molecular Formula":"C23H32O4","SMILES":"CC1CC2(C)C(CCC2(OC(C)=O)C(C)=O)C2CCC3=CC(=O)CCC3C12","InChI":"InChI=1/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3","InChIKey":"IWSXBCZCPVUWHT-UHFFFAOYSA-N","Average Mass":372.505,"Monoisotopic Mass":372.23006}
{"CAS":"13478-93-8","Substance Name":"Bis(dimethylglyoximato)nickel","IUPAC Name":"Bis(N,N'-butane-2,3-diylidenebishydroxylaminato-kappaN)nickel","Molecular Formula":"C8H14N4NiO4","SMILES":"[Ni++].C\\C(=N/O)\\C(\\C)=N\\[O-].C\\C(=N/O)\\C(\\C)=N\\[O-]","InChI":"InChI=1S/2C4H8N2O2.Ni/c2*1-3(5-7)4(2)6-8;/h2*7-8H,1-2H3;/q;;+2/p-2/b2*5-3+,6-4+;","InChIKey":"UNMGLSGVXHBBPH-BVHINDLDSA-L","Average Mass":288.917,"Monoisotopic Mass":288.03685}
{"CAS":"59889-36-0","Substance Name":"Ciprefadol","IUPAC Name":"3-[(4aR,8aR)-2-(Cyclopropylmethyl)octahydroisoquinolin-4a(2H)-yl]phenol","Molecular Formula":"C19H27NO","SMILES":"OC1=CC=CC(=C1)[C@@]12CCCC[C@H]1CN(CC1CC1)CC2","InChI":"InChI=1S/C19H27NO/c21-18-6-3-5-16(12-18)19-9-2-1-4-17(19)14-20(11-10-19)13-15-7-8-15/h3,5-6,12,15,17,21H,1-2,4,7-11,13-14H2/t17-,19-/m0/s1","InChIKey":"KFIQKMINEHFZSM-HKUYNNGSSA-N","Average Mass":285.431,"Monoisotopic Mass":285.20926}
{"CAS":"12425-92-2","Substance Name":"Winchite"}
{"CAS":"57837-19-1","Substance Name":"Metalaxyl","IUPAC Name":"Methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate","Molecular Formula":"C15H21NO4","SMILES":"COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C","InChI":"InChI=1/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3","InChIKey":"ZQEIXNIJLIKNTD-UHFFFAOYSA-N","Average Mass":279.336,"Monoisotopic Mass":279.14706}
{"CAS":"162760-96-5","Substance Name":"WAY 100635","IUPAC Name":"N-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide","Molecular Formula":"C25H34N4O2","SMILES":"COC1=CC=CC=C1N1CCN(CCN(C(=O)C2CCCCC2)C2=CC=CC=N2)CC1","InChI":"InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3","InChIKey":"SBPRIAGPYFYCRT-UHFFFAOYSA-N","Average Mass":422.573,"Monoisotopic Mass":422.26818}
{"CAS":"8013-07-8","Substance Name":"Soybean oil, epoxidized"}
{"CAS":"302-41-0","Substance Name":"Piritramide","IUPAC Name":"1'-(3-Cyano-3,3-diphenylpropyl)[1,4'-bipiperidine]-4'-carboxamide","Molecular Formula":"C27H34N4O","SMILES":"NC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)N1CCCCC1","InChI":"InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)","InChIKey":"IHEHEFLXQFOQJO-UHFFFAOYSA-N","Average Mass":430.596,"Monoisotopic Mass":430.27326}
{"CAS":"488-23-3","Substance Name":"1,2,3,4-Tetramethylbenzene","IUPAC Name":"1,2,3,4-Tetramethylbenzene","Molecular Formula":"C10H14","SMILES":"CC1=CC=C(C)C(C)=C1C","InChI":"InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3","InChIKey":"UOHMMEJUHBCKEE-UHFFFAOYSA-N","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"1200-22-2","Substance Name":"(R)-Lipoic acid","IUPAC Name":"5-[(3R)-1,2-Dithiolan-3-yl]pentanoic acid","Molecular Formula":"C8H14O2S2","SMILES":"OC(=O)CCCC[C@@H]1CCSS1","InChI":"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","InChIKey":"AGBQKNBQESQNJD-SSDOTTSWSA-N","Average Mass":206.32,"Monoisotopic Mass":206.04352}
{"CAS":"498-71-5","Substance Name":"5-Hydroxy-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol","IUPAC Name":"5-(2-Hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol","Molecular Formula":"C10H18O2","SMILES":"CC1=CCC(CC1O)C(C)(C)O","InChI":"InChI=1/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3","InChIKey":"OMDMTHRBGUBUCO-UHFFFAOYSA-N","Average Mass":170.252,"Monoisotopic Mass":170.13068}
{"CAS":"12053-18-8","Substance Name":"Copper chromite","IUPAC Name":"mu-Oxido[bis(oxido)]dichromium--(oxido)copper (1/2)","Molecular Formula":"Cr2Cu2O5","SMILES":"O=[Cu].O=[Cu].O=[Cr]O[Cr]=O","InChI":"InChI=1S/2Cr.2Cu.5O","InChIKey":"JGDFBJMWFLXCLJ-UHFFFAOYSA-N","Average Mass":311.079,"Monoisotopic Mass":309.71478}
{"CAS":"388121-56-0","Substance Name":"Amurensin K","Molecular Formula":"C56H40O13","SMILES":"[H][C@]12[C@H](OC3=CC(O)=CC([C@@H]([C@@H](C4=CC=C(O)C=C4)C4=C1C=C(O)C=C4O)C1=C(O)C=CC(=C1)C1=CC4=C(O1)C(O)=CC1=C4[C@@H]([C@H](O1)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)=C23)C1=CC=C(O)C=C1","InChI":"InChI=1S/C56H40O13/c57-30-8-1-25(2-9-30)47-49(38-20-36(63)22-45-51(38)53(39-19-35(62)21-42(65)50(39)47)55(68-45)27-5-12-32(59)13-6-27)37-17-28(7-14-41(37)64)44-23-40-52-46(24-43(66)56(40)67-44)69-54(26-3-10-31(58)11-4-26)48(52)29-15-33(60)18-34(61)16-29/h1-24,47-49,53-55,57-66H/t47-,48+,49+,53+,54-,55-/m1/s1","InChIKey":"KYCWATKXJOSHQR-KPXHRNBCSA-N","Average Mass":920.923,"Monoisotopic Mass":920.24689}
{"CAS":"20315-68-8","Substance Name":"Pinoline","IUPAC Name":"6-Methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole","Molecular Formula":"C12H14N2O","SMILES":"COC1=CC2=C(NC3=C2CCNC3)C=C1","InChI":"InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3","InChIKey":"QYMDEOQLJUUNOF-UHFFFAOYSA-N","Average Mass":202.257,"Monoisotopic Mass":202.11061}
{"CAS":"5323-95-5","Substance Name":"Sodium ricinoleate","IUPAC Name":"Sodium (9Z,12R)-12-hydroxyoctadec-9-enoate","Molecular Formula":"C18H33NaO3","SMILES":"[Na+].CCCCCC[C@@H](O)C\\C=C/CCCCCCCC([O-])=O","InChI":"InChI=1S/C18H34O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;+1/p-1/b12-9-;/t17-;/m1./s1","InChIKey":"IJRHDFLHUATAOS-DPMBMXLASA-M","Average Mass":320.449,"Monoisotopic Mass":320.23274}
{"CAS":"NOCAS_1336438","Substance Name":"N,N,N‐Trimethyl‐3‐{[methyl(propan‐2‐ yloxy)phosphoryl]oxy}‐5‐{4‐[3‐ (trimethylazaniumyl)phenoxy]butoxy}anilinium bis(tetraphenylboranuide)","Molecular Formula":"C74H83B2N2O5P","SMILES":"C1=CC=C(C=C1)[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CC(C)OP(C)(=O)OC1=CC(=CC(OCCCCOC2=CC=CC(=C2)[N+](C)(C)C)=C1)[N+](C)(C)C","InChI":"InChI=1/C26H43N2O5P.2C24H20B/c1-21(2)32-34(9,29)33-26-19-23(28(6,7)8)18-25(20-26)31-16-11-10-15-30-24-14-12-13-22(17-24)27(3,4)5;2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h12-14,17-21H,10-11,15-16H2,1-9H3;2*1-20H/q+2;2*-1","InChIKey":"UBOLPSQXNCTHEF-UHFFFAOYNA-N","Average Mass":1133.08,"Monoisotopic Mass":1132.62257}
{"CAS":"129-20-4","Substance Name":"Oxyphenbutazone","IUPAC Name":"4-Butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione","Molecular Formula":"C19H20N2O3","SMILES":"CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3","InChIKey":"HFHZKZSRXITVMK-UHFFFAOYSA-N","Average Mass":324.38,"Monoisotopic Mass":324.14739}
{"CAS":"17757-07-2","Substance Name":"4αlpha-Methylfecosterol","IUPAC Name":"4alpha-Methyl-5alpha-ergosta-8,24(28)-dien-3beta-ol","Molecular Formula":"C29H48O","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C","InChI":"InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1","InChIKey":"QLDNWJOJCDIMKK-XLFBYWHPSA-N","Average Mass":412.702,"Monoisotopic Mass":412.37052}
{"CAS":"24621-21-4","Substance Name":"Niobium nitride (NbN)","Molecular Formula":"NNb","SMILES":"[N-3].[Nb+3]","InChI":"InChI=1S/N.Nb/q-3;+3","InChIKey":"FEHFXZHLNOKZQW-UHFFFAOYSA-N","Average Mass":106.913,"Monoisotopic Mass":106.90944}
{"CAS":"14357-78-9","Substance Name":"Diprenorphine","IUPAC Name":"(18R)-17-(Cyclopropylmethyl)-18-(2-hydroxypropan-2-yl)-6-methoxy-5alpha,6beta,9alpha,14beta-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol","Molecular Formula":"C26H35NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@H](C1)C(C)(C)O","InChI":"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1","InChIKey":"OIJXLIIMXHRJJH-KNLIIKEYSA-N","Average Mass":425.569,"Monoisotopic Mass":425.25661}
{"CAS":"NOCAS_862666","Substance Name":"2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyran-1-ium","IUPAC Name":"2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyran-1-ium","Molecular Formula":"C16H13O7","SMILES":"COC1=CC(=CC(O)=C1O)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1","InChI":"InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1","InChIKey":"AFOLOMGWVXKIQL-UHFFFAOYSA-O","Average Mass":317.272,"Monoisotopic Mass":317.06558}
{"CAS":"7738-94-5","Substance Name":"Chromic(VI) acid","IUPAC Name":"Dihydroxido[bis(oxido)]chromium","Molecular Formula":"CrH2O4","SMILES":"O[Cr](O)(=O)=O","InChI":"InChI=1S/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2","InChIKey":"KRVSOGSZCMJSLX-UHFFFAOYSA-L","Average Mass":118.008,"Monoisotopic Mass":117.93582}
{"CAS":"540-69-2","Substance Name":"Formic acid, ammonium salt","IUPAC Name":"Ammonium formate","Molecular Formula":"CH5NO2","SMILES":"[NH4+].[O-]C=O","InChI":"InChI=1S/CH2O2.H3N/c2-1-3;/h1H,(H,2,3);1H3","InChIKey":"VZTDIZULWFCMLS-UHFFFAOYSA-N","Average Mass":63.056,"Monoisotopic Mass":63.03203}
{"CAS":"17066-67-0","Substance Name":"(+)-beta-Selinene","IUPAC Name":"(4aS,7S,8aR)-4a-Methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene","Molecular Formula":"C15H24","SMILES":"[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)=C","InChI":"InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1","InChIKey":"YOVSPTNQHMDJAG-QLFBSQMISA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"253450-09-8","Substance Name":"Besonprodil","IUPAC Name":"6-(2-{4-[(4-Fluorophenyl)methyl]piperidin-1-yl}ethanesulfinyl)-1,3-benzoxazol-2(3H)-one","Molecular Formula":"C21H23FN2O3S","SMILES":"FC1=CC=C(CC2CCN(CCS(=O)C3=CC=C4NC(=O)OC4=C3)CC2)C=C1","InChI":"InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)","InChIKey":"FCBQJNCAKZSIAH-UHFFFAOYSA-N","Average Mass":402.48,"Monoisotopic Mass":402.14134}
{"CAS":"604-46-6","Substance Name":"1,4,5,7-Tetrahydroxy-2,3-naphthalenedione","IUPAC Name":"1,4,5,7-Tetrahydroxynaphthalene-2,3-dione","Molecular Formula":"C10H6O6","SMILES":"OC1=CC2=C(O)C(=O)C(=O)C(O)=C2C(O)=C1","InChI":"InChI=1S/C10H6O6/c11-3-1-4-6(5(12)2-3)8(14)10(16)9(15)7(4)13/h1-2,11-14H","InChIKey":"JHMLTYYMTQKQHH-UHFFFAOYSA-N","Average Mass":222.152,"Monoisotopic Mass":222.01644}
{"CAS":"197922-42-2","Substance Name":"Teduglutide"}
{"CAS":"9004-35-7","Substance Name":"Cellulose, acetate"}
{"CAS":"NOCAS_1027508","Substance Name":"1-[(2S,3R)-3-(3,4-Dichlorophenyl)bicyclo[2.2.2]oct-2-yl]-N,N-dimethylmethanamine","Molecular Formula":"C17H23Cl2N","SMILES":"[H][C@]1(CN(C)C)C2CCC(CC2)[C@@]1([H])C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C17H23Cl2N/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13/h7-9,11-12,14,17H,3-6,10H2,1-2H3/t11?,12?,14-,17-/m0/s1","InChIKey":"JOQQHMGSIKNGAF-NXDIHJKXSA-N","Average Mass":312.28,"Monoisotopic Mass":311.12075}
{"CAS":"145375-43-5","Substance Name":"Mitiglinide","IUPAC Name":"(2S)-2-Benzyl-4-[(3aR,7aS)-octahydro-2H-isoindol-2-yl]-4-oxobutanoic acid","Molecular Formula":"C19H25NO3","SMILES":"OC(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)CC1=CC=CC=C1","InChI":"InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1","InChIKey":"WPGGHFDDFPHPOB-BBWFWOEESA-N","Average Mass":315.413,"Monoisotopic Mass":315.18344}
{"CAS":"588-06-7","Substance Name":"1-(3-methylphenyl)propan-2-amine","IUPAC Name":"1-(3-Methylphenyl)propan-2-amine","Molecular Formula":"C10H15N","SMILES":"CC(N)CC1=CC=CC(C)=C1","InChI":"InChI=1/C10H15N/c1-8-4-3-5-10(6-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3","InChIKey":"KCTJOEASAHXBBW-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"67-52-7","Substance Name":"Barbituric acid","IUPAC Name":"1,3-Diazinane-2,4,6-trione","Molecular Formula":"C4H4N2O3","SMILES":"O=C1CC(=O)NC(=O)N1","InChI":"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)","InChIKey":"HNYOPLTXPVRDBG-UHFFFAOYSA-N","Average Mass":128.087,"Monoisotopic Mass":128.02219}
{"CAS":"12031-82-2","Substance Name":"Lithium titanium oxide (Li2TiO3)"}
{"CAS":"126-75-0","Substance Name":"Demeton-S","IUPAC Name":"O,O-Diethyl S-[2-(ethylsulfanyl)ethyl] phosphorothioate","Molecular Formula":"C8H19O3PS2","SMILES":"CCOP(=O)(OCC)SCCSCC","InChI":"InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3","InChIKey":"GRPRVIYRYGLIJU-UHFFFAOYSA-N","Average Mass":258.33,"Monoisotopic Mass":258.05132}
{"CAS":"102-02-3","Substance Name":"Phenyl biguanide","IUPAC Name":"N-Phenyltriimidodicarbonic diamide","Molecular Formula":"C8H11N5","SMILES":"NC(=N)NC(=N)NC1=CC=CC=C1","InChI":"InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)","InChIKey":"CUQCMXFWIMOWRP-UHFFFAOYSA-N","Average Mass":177.211,"Monoisotopic Mass":177.10145}
{"CAS":"138564-59-7","Substance Name":"5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile","IUPAC Name":"5-Methyl-2-(2-nitroanilino)thiophene-3-carbonitrile","Molecular Formula":"C12H9N3O2S","SMILES":"CC1=CC(C#N)=C(NC2=CC=CC=C2[N+]([O-])=O)S1","InChI":"InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3","InChIKey":"NPXUFPFFHANGDL-UHFFFAOYSA-N","Average Mass":259.28,"Monoisotopic Mass":259.04155}
{"CAS":"149-91-7","Substance Name":"Gallic acid","IUPAC Name":"3,4,5-Trihydroxybenzoic acid","Molecular Formula":"C7H6O5","SMILES":"OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","InChIKey":"LNTHITQWFMADLM-UHFFFAOYSA-N","Average Mass":170.12,"Monoisotopic Mass":170.02152}
{"CAS":"69393-95-9","Substance Name":"(-)-Glycinol","IUPAC Name":"(6aS,11aS)-6H-[1]Benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol","Molecular Formula":"C15H12O5","SMILES":"[H][C@@]12OC3=C(C=CC(O)=C3)[C@]1(O)COC1=C2C=CC(O)=C1","InChI":"InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1","InChIKey":"QMXOFBXZEKTJIK-LSDHHAIUSA-N","Average Mass":272.256,"Monoisotopic Mass":272.06847}
{"CAS":"72-55-9","Substance Name":"p,p'-DDE","IUPAC Name":"1,1'-(2,2-Dichloroethene-1,1-diyl)bis(4-chlorobenzene)","Molecular Formula":"C14H8Cl4","SMILES":"ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H","InChIKey":"UCNVFOCBFJOQAL-UHFFFAOYSA-N","Average Mass":318.02,"Monoisotopic Mass":315.93801}
{"CAS":"76094-26-3","Substance Name":"Solenopsin","IUPAC Name":"(2R,6R)-2-Methyl-6-undecylpiperidine","Molecular Formula":"C17H35N","SMILES":"CCCCCCCCCCC[C@@H]1CCC[C@@H](C)N1","InChI":"InChI=1S/C17H35N/c1-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(2)18-17/h16-18H,3-15H2,1-2H3/t16-,17-/m1/s1","InChIKey":"AYJGABFBAYKWDX-IAGOWNOFSA-N","Average Mass":253.474,"Monoisotopic Mass":253.27695}
{"CAS":"106-94-5","Substance Name":"1-Bromopropane","IUPAC Name":"1-Bromopropane","Molecular Formula":"C3H7Br","SMILES":"CCCBr","InChI":"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3","InChIKey":"CYNYIHKIEHGYOZ-UHFFFAOYSA-N","Average Mass":122.993,"Monoisotopic Mass":121.97311}
{"CAS":"303-38-8","Substance Name":"2,3-Dihydroxybenzoic acid","IUPAC Name":"2,3-Dihydroxybenzoic acid","Molecular Formula":"C7H6O4","SMILES":"OC(=O)C1=CC=CC(O)=C1O","InChI":"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)","InChIKey":"GLDQAMYCGOIJDV-UHFFFAOYSA-N","Average Mass":154.121,"Monoisotopic Mass":154.02661}
{"CAS":"4212-65-1","Substance Name":"D-Xylulose 5-phosphate","IUPAC Name":"5-O-Phosphono-D-xylulose","Molecular Formula":"C5H11O8P","SMILES":"OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O","InChI":"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1","InChIKey":"FNZLKVNUWIIPSJ-RFZPGFLSSA-N","Average Mass":230.109,"Monoisotopic Mass":230.01915}
{"CAS":"16426-50-9","Substance Name":"Calcium 2-hydroxybutanedioate","IUPAC Name":"Calcium 2-hydroxybutanedioate","Molecular Formula":"C4H4CaO5","SMILES":"[Ca++].OC(CC([O-])=O)C([O-])=O","InChI":"InChI=1/C4H6O5.Ca/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2","InChIKey":"OLOZVPHKXALCRI-UHFFFAOYSA-L","Average Mass":172.149,"Monoisotopic Mass":171.96846}
{"CAS":"NOCAS_1337651","Substance Name":"Polyoxymethylene dimethyl ethers","Molecular Formula":"(CH2O)3-8C2H6O","SMILES":"COCOC |lp:1:2,3:2,Sg:n:3,2:3-8:ht|","InChI":"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3"}
{"CAS":"55196-46-8","Substance Name":"Wybutosine","Molecular Formula":"C21H28N6O9","SMILES":"[H]C(CCC1=C(C)N=C2N1C(=O)C1=C(N(C=N1)[C@]1([H])O[C@]([H])(CO)[C@@H](O)[C@H]1O)N2C)(NC(=O)OC)C(=O)OC","InChI":"InChI=1S/C21H28N6O9/c1-9-11(6-5-10(19(32)34-3)24-21(33)35-4)27-17(31)13-16(25(2)20(27)23-9)26(8-22-13)18-15(30)14(29)12(7-28)36-18/h8,10,12,14-15,18,28-30H,5-7H2,1-4H3,(H,24,33)/t10-,12+,14+,15+,18+/m0/s1","InChIKey":"QAOHCFGKCWTBGC-QHOAOGIMSA-N","Average Mass":508.488,"Monoisotopic Mass":508.19178}
{"CAS":"NOCAS_1336364","Substance Name":"16-Methylene-17-hydroxy-18-methyl-19-norpregn-4-ene-3,20-dione acetate","Molecular Formula":"C24H32O4","SMILES":"CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC(=C)[C@]2(OC(C)=O)C(C)=O","InChI":"InChI=1S/C24H32O4/c1-5-23-11-10-20-19-9-7-18(27)13-17(19)6-8-21(20)22(23)12-14(2)24(23,15(3)25)28-16(4)26/h13,19-22H,2,5-12H2,1,3-4H3/t19-,20+,21+,22-,23-,24-/m0/s1","InChIKey":"YIAUAVGJQYAQFE-ZUYVPRDGSA-N","Average Mass":384.516,"Monoisotopic Mass":384.23006}
{"CAS":"550-82-3","Substance Name":"Resazurin","IUPAC Name":"7-Hydroxy-10-oxo-3H-10lambda~5~-phenoxazin-3-one","Molecular Formula":"C12H7NO4","SMILES":"OC1=CC=C2C(OC3=CC(=O)C=CC3=[N+]2[O-])=C1","InChI":"InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H","InChIKey":"PLXBWHJQWKZRKG-UHFFFAOYSA-N","Average Mass":229.191,"Monoisotopic Mass":229.03751}
{"CAS":"298-12-4","Substance Name":"Glyoxylic acid","IUPAC Name":"Oxoacetic acid","Molecular Formula":"C2H2O3","SMILES":"OC(=O)C=O","InChI":"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)","InChIKey":"HHLFWLYXYJOTON-UHFFFAOYSA-N","Average Mass":74.035,"Monoisotopic Mass":74.00039}
{"CAS":"68134-81-6","Substance Name":"Gacyclidine","IUPAC Name":"1-[(1R,2S)-2-Methyl-1-(thiophen-2-yl)cyclohexyl]piperidine","Molecular Formula":"C16H25NS","SMILES":"C[C@H]1CCCC[C@]1(N1CCCCC1)C1=CC=CS1","InChI":"InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1","InChIKey":"DKFAAPPUYWQKKF-GOEBONIOSA-N","Average Mass":263.44,"Monoisotopic Mass":263.17077}
{"CAS":"57801-81-7","Substance Name":"Brotizolam","IUPAC Name":"2-Bromo-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine","Molecular Formula":"C15H10BrClN4S","SMILES":"CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl","InChI":"InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3","InChIKey":"UMSGKTJDUHERQW-UHFFFAOYSA-N","Average Mass":393.69,"Monoisotopic Mass":391.94981}
{"CAS":"27607-77-8","Substance Name":"Methanesulfonic acid, trifluoro-, trimethylsilyl ester","IUPAC Name":"Trimethylsilyl trifluoromethanesulfonate","Molecular Formula":"C4H9F3O3SSi","SMILES":"C[Si](C)(C)OS(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C4H9F3O3SSi/c1-12(2,3)10-11(8,9)4(5,6)7/h1-3H3","InChIKey":"FTVLMFQEYACZNP-UHFFFAOYSA-N","Average Mass":222.25,"Monoisotopic Mass":221.99938}
{"CAS":"1332-21-4","Substance Name":"Asbestos"}
{"CAS":"64211-45-6","Substance Name":"Oxiconazole","IUPAC Name":"(1Z)-1-(2,4-Dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1H-imidazol-1-yl)ethan-1-imine","Molecular Formula":"C18H13Cl4N3O","SMILES":"ClC1=CC(Cl)=C(CO\\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1","InChI":"InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+","InChIKey":"QRJJEGAJXVEBNE-HKOYGPOVSA-N","Average Mass":429.12,"Monoisotopic Mass":426.98127}
{"CAS":"22232-54-8","Substance Name":"Carbimazole","IUPAC Name":"Ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate","Molecular Formula":"C7H10N2O2S","SMILES":"CCOC(=O)N1C=CN(C)C1=S","InChI":"InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3","InChIKey":"CFOYWRHIYXMDOT-UHFFFAOYSA-N","Average Mass":186.23,"Monoisotopic Mass":186.0463}
{"CAS":"7783-64-4","Substance Name":"Zirconium fluoride (ZrF4), (T-4)-","IUPAC Name":"Zirconium(4+) tetrafluoride","Molecular Formula":"F4Zr","SMILES":"F[Zr](F)(F)F","InChI":"InChI=1S/4FH.Zr/h4*1H;/q;;;;+4/p-4","InChIKey":"OMQSJNWFFJOIMO-UHFFFAOYSA-J","Average Mass":167.218,"Monoisotopic Mass":165.89831}
{"CAS":"169255-48-5","Substance Name":"4-Iodopropofol","IUPAC Name":"4-Iodo-2,6-di(propan-2-yl)phenol","Molecular Formula":"C12H17IO","SMILES":"CC(C)C1=CC(I)=CC(C(C)C)=C1O","InChI":"InChI=1S/C12H17IO/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3","InChIKey":"JMJHJCFWTNRPEI-UHFFFAOYSA-N","Average Mass":304.171,"Monoisotopic Mass":304.03241}
{"CAS":"507-02-8","Substance Name":"Acetyl iodide","IUPAC Name":"Acetyl iodide","Molecular Formula":"C2H3IO","SMILES":"CC(I)=O","InChI":"InChI=1S/C2H3IO/c1-2(3)4/h1H3","InChIKey":"LEKJTGQWLAUGQA-UHFFFAOYSA-N","Average Mass":169.949,"Monoisotopic Mass":169.92286}
{"CAS":"126-98-7","Substance Name":"Methacrylonitrile","IUPAC Name":"2-Methylprop-2-enenitrile","Molecular Formula":"C4H5N","SMILES":"CC(=C)C#N","InChI":"InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3","InChIKey":"GYCMBHHDWRMZGG-UHFFFAOYSA-N","Average Mass":67.091,"Monoisotopic Mass":67.0422}
{"CAS":"12034-36-5","Substance Name":"Sodium titanium oxide (Na2Ti3O7)","IUPAC Name":"Sodium titanium(4+) oxide (2/3/7)","Molecular Formula":"Na2O7Ti3","SMILES":"[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Ti+4].[Ti+4].[Ti+4]","InChI":"InChI=1S/2Na.7O.3Ti/q2*+1;7*-2;3*+4","InChIKey":"FQTQWOJYAXWXIH-UHFFFAOYSA-N","Average Mass":301.574,"Monoisotopic Mass":301.78777}
{"CAS":"280-66-0","Substance Name":"2-Azabicyclo[3.3.1]nonane","IUPAC Name":"2-Azabicyclo[3.3.1]nonane","Molecular Formula":"C8H15N","SMILES":"C1CC2CCNC(C1)C2","InChI":"InChI=1/C8H15N/c1-2-7-4-5-9-8(3-1)6-7/h7-9H,1-6H2","InChIKey":"ZPAPCUKKKOSLPZ-UHFFFAOYSA-N","Average Mass":125.215,"Monoisotopic Mass":125.12045}
{"CAS":"540-04-5","Substance Name":"Phytoene","IUPAC Name":"7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene","Molecular Formula":"C40H64","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+","InChIKey":"YVLPJIGOMTXXLP-KEKOKYSKSA-N","Average Mass":544.952,"Monoisotopic Mass":544.5008}
{"CAS":"20610-49-5","Substance Name":"Radium fluoride (RaF2)","IUPAC Name":"Radium difluoride","Molecular Formula":"F2Ra","SMILES":"F[Ra]F","InChI":"InChI=1S/2FH.Ra/h2*1H;/q;;+2/p-2","InChIKey":"FSYYCDYDQQAUCW-UHFFFAOYSA-L","Average Mass":263.997,"Monoisotopic Mass":263.997}
{"CAS":"516-05-2","Substance Name":"Methylmalonic acid","IUPAC Name":"Methylpropanedioic acid","Molecular Formula":"C4H6O4","SMILES":"CC(C(O)=O)C(O)=O","InChI":"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)","InChIKey":"ZIYVHBGGAOATLY-UHFFFAOYSA-N","Average Mass":118.088,"Monoisotopic Mass":118.02661}
{"CAS":"10043-11-5","Substance Name":"Boron nitride","IUPAC Name":"Nitriloborane","Molecular Formula":"BN","SMILES":"B#N","InChI":"InChI=1S/BN/c1-2","InChIKey":"PZNSFCLAULLKQX-UHFFFAOYSA-N","Average Mass":24.82,"Monoisotopic Mass":25.01238}
{"CAS":"7491-74-9","Substance Name":"2-Oxo-1-Pyrrolidineacetamide","IUPAC Name":"2-(2-Oxopyrrolidin-1-yl)acetamide","Molecular Formula":"C6H10N2O2","SMILES":"NC(=O)CN1CCCC1=O","InChI":"InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)","InChIKey":"GMZVRMREEHBGGF-UHFFFAOYSA-N","Average Mass":142.158,"Monoisotopic Mass":142.07423}
{"CAS":"531-44-2","Substance Name":"Scopolin","IUPAC Name":"6-Methoxy-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C16H18O9","SMILES":"COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(=O)C=CC2=C1","InChI":"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1","InChIKey":"SGTCGCCQZOUMJJ-YMILTQATSA-N","Average Mass":354.311,"Monoisotopic Mass":354.09508}
{"CAS":"477202-00-9","Substance Name":"Ipilimumab"}
{"CAS":"36894-69-6","Substance Name":"Labetalol","IUPAC Name":"2-Hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide","Molecular Formula":"C19H24N2O3","SMILES":"CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(=C1)C(N)=O","InChI":"InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)","InChIKey":"SGUAFYQXFOLMHL-UHFFFAOYSA-N","Average Mass":328.412,"Monoisotopic Mass":328.17869}
{"CAS":"3301-79-9","Substance Name":"6-Carboxyfluorescein","Molecular Formula":"C21H12O7","SMILES":"OC(=O)C1=CC=C2C(=O)OC3(C2=C1)C1=CC=C(O)C=C1OC1=CC(O)=CC=C31","InChI":"InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)","InChIKey":"BZTDTCNHAFUJOG-UHFFFAOYSA-N","Average Mass":376.32,"Monoisotopic Mass":376.0583}
{"CAS":"14644-61-2","Substance Name":"Zirconium(IV) sulfate","IUPAC Name":"Zirconium(4+) disulfate","Molecular Formula":"O8S2Zr","SMILES":"[Zr+4].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/2H2O4S.Zr/c2*1-5(2,3)4;/h2*(H2,1,2,3,4);/q;;+4/p-4","InChIKey":"ZXAUZSQITFJWPS-UHFFFAOYSA-J","Average Mass":283.34,"Monoisotopic Mass":281.80816}
{"CAS":"15221-81-5","Substance Name":"2-Methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethan-1-amine","IUPAC Name":"2-Methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethan-1-amine","Molecular Formula":"C11H14F3NO","SMILES":"CNCC(OC)C1=CC(=CC=C1)C(F)(F)F","InChI":"InChI=1/C11H14F3NO/c1-15-7-10(16-2)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15H,7H2,1-2H3","InChIKey":"CXLOIJUDIPVKOU-UHFFFAOYSA-N","Average Mass":233.234,"Monoisotopic Mass":233.10275}
{"CAS":"99-61-6","Substance Name":"3-Nitrobenzaldehyde","IUPAC Name":"3-Nitrobenzaldehyde","Molecular Formula":"C7H5NO3","SMILES":"[O-][N+](=O)C1=CC=CC(C=O)=C1","InChI":"InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H","InChIKey":"ZETIVVHRRQLWFW-UHFFFAOYSA-N","Average Mass":151.121,"Monoisotopic Mass":151.02694}
{"CAS":"5321-48-2","Substance Name":"3-Methylbenzylpiperazine","IUPAC Name":"1-[(3-Methylphenyl)methyl]piperazine","Molecular Formula":"C12H18N2","SMILES":"CC1=CC(CN2CCNCC2)=CC=C1","InChI":"InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3","InChIKey":"VTEOTZPEMDQENX-UHFFFAOYSA-N","Average Mass":190.29,"Monoisotopic Mass":190.147}
{"CAS":"84-79-7","Substance Name":"Lapachol","IUPAC Name":"2-Hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione","Molecular Formula":"C15H14O3","SMILES":"CC(C)=CCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3","InChIKey":"CIEYTVIYYGTCCI-UHFFFAOYSA-N","Average Mass":242.274,"Monoisotopic Mass":242.09429}
{"CAS":"153205-46-0","Substance Name":"Asimadoline","IUPAC Name":"N-{(1S)-2-[(3S)-3-Hydroxypyrrolidin-1-yl]-1-phenylethyl}-N-methyl-2,2-diphenylacetamide","Molecular Formula":"C27H30N2O2","SMILES":"CN([C@H](CN1CC[C@H](O)C1)C1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1","InChIKey":"JHLHNYVMZCADTC-LOSJGSFVSA-N","Average Mass":414.549,"Monoisotopic Mass":414.23073}
{"CAS":"NOCAS_1027517","Substance Name":"3-Hydroxyisobutyryl-CoA","Molecular Formula":"C25H42N7O18P3S","SMILES":"[H][C@]1(COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)CO)O[C@]([H])([C@H](O)[C@]1([H])OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19?,23-/m1/s1","InChIKey":"WWEOGFZEFHPUAM-VRQRJWBYSA-N","Average Mass":853.62,"Monoisotopic Mass":853.15199}
{"CAS":"220038-45-9","Substance Name":"Dipropan-2-yl 2,3-dihydroxybutanedioate","IUPAC Name":"Dipropan-2-yl 2,3-dihydroxybutanedioate","Molecular Formula":"C10H18O6","SMILES":"CC(C)OC(=O)C(O)C(O)C(=O)OC(C)C","InChI":"InChI=1/C10H18O6/c1-5(2)15-9(13)7(11)8(12)10(14)16-6(3)4/h5-8,11-12H,1-4H3","InChIKey":"XEBCWEDRGPSHQH-UHFFFAOYSA-N","Average Mass":234.248,"Monoisotopic Mass":234.11034}
{"CAS":"100643-71-8","Substance Name":"Desloratadine","IUPAC Name":"8-Chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine","Molecular Formula":"C19H19ClN2","SMILES":"ClC1=CC=C2C(CCC3=C(N=CC=C3)C2=C2CCNCC2)=C1","InChI":"InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2","InChIKey":"JAUOIFJMECXRGI-UHFFFAOYSA-N","Average Mass":310.83,"Monoisotopic Mass":310.12368}
{"CAS":"13444-85-4","Substance Name":"Nitrogen triiodide","IUPAC Name":"N,N-Diiodohypoiodous amide","Molecular Formula":"I3N","SMILES":"IN(I)I","InChI":"InChI=1S/I3N/c1-4(2)3","InChIKey":"FZIONDGWZAKCEX-UHFFFAOYSA-N","Average Mass":394.72,"Monoisotopic Mass":394.71648}
{"CAS":"1111-78-0","Substance Name":"Ammonium carbamate","IUPAC Name":"Ammonium carbamate","Molecular Formula":"CH6N2O2","SMILES":"[NH4+].NC([O-])=O","InChI":"InChI=1S/CH3NO2.H3N/c2-1(3)4;/h2H2,(H,3,4);1H3","InChIKey":"BVCZEBOGSOYJJT-UHFFFAOYSA-N","Average Mass":78.071,"Monoisotopic Mass":78.04293}
{"CAS":"NOCAS_1032423","Substance Name":"Fluorolintane","Molecular Formula":"C18H20FN","SMILES":"FC1=C(C=CC=C1)C(CC1=CC=CC=C1)N1CCCC1","InChI":"InChI=1/C18H20FN/c19-17-11-5-4-10-16(17)18(20-12-6-7-13-20)14-15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2","InChIKey":"ZAGWVXYVNFPCLW-UHFFFAOYNA-N","Average Mass":269.363,"Monoisotopic Mass":269.15798}
{"CAS":"443-48-1","Substance Name":"Metronidazole","IUPAC Name":"2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol","Molecular Formula":"C6H9N3O3","SMILES":"CC1=NC=C(N1CCO)[N+]([O-])=O","InChI":"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","InChIKey":"VAOCPAMSLUNLGC-UHFFFAOYSA-N","Average Mass":171.156,"Monoisotopic Mass":171.06439}
{"CAS":"16462-65-0","Substance Name":"Plicatic acid","IUPAC Name":"(1S,2S,3R)-1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid","Molecular Formula":"C20H22O10","SMILES":"COC1=CC2=C(C=C1O)[C@H](C1=CC(O)=C(O)C(OC)=C1)[C@@](O)(C(O)=O)[C@](O)(CO)C2","InChI":"InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26)/t16-,19+,20+/m0/s1","InChIKey":"PGFBYAIGHPJFFJ-PWIZWCRZSA-N","Average Mass":422.386,"Monoisotopic Mass":422.1213}
{"CAS":"1582-09-8","Substance Name":"Trifluralin","IUPAC Name":"2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline","Molecular Formula":"C13H16F3N3O4","SMILES":"CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O","InChI":"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","InChIKey":"ZSDSQXJSNMTJDA-UHFFFAOYSA-N","Average Mass":335.283,"Monoisotopic Mass":335.10929}
{"CAS":"59229-09-3","Substance Name":"2,4,6-Trimethylpyridinium p-toluenesulfonate","IUPAC Name":"2,4,6-Trimethylpyridin-1-ium 4-methylbenzene-1-sulfonate","Molecular Formula":"C15H19NO3S","SMILES":"CC1=CC(C)=[NH+]C(C)=C1.CC1=CC=C(C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C8H11N.C7H8O3S/c1-6-4-7(2)9-8(3)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)","InChIKey":"VEXWNPGPVMYVDU-UHFFFAOYSA-N","Average Mass":293.38,"Monoisotopic Mass":293.10856}
{"CAS":"13415-86-6","Substance Name":"alpha-PHP","IUPAC Name":"1-Phenyl-2-(pyrrolidin-1-yl)hexan-1-one","Molecular Formula":"C16H23NO","SMILES":"CCCCC(N1CCCC1)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C16H23NO/c1-2-3-11-15(17-12-7-8-13-17)16(18)14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3","InChIKey":"KYIJLDDXQWBNGX-UHFFFAOYSA-N","Average Mass":245.366,"Monoisotopic Mass":245.17796}
{"CAS":"99-08-1","Substance Name":"3-Nitrotoluene","IUPAC Name":"1-Methyl-3-nitrobenzene","Molecular Formula":"C7H7NO2","SMILES":"CC1=CC(=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","InChIKey":"QZYHIOPPLUPUJF-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"7540-64-9","Substance Name":"Phosphoribosyl pyrophosphate","IUPAC Name":"1-O-[Hydroxy(phosphonooxy)phosphoryl]-5-O-phosphono-alpha-D-ribofuranose","Molecular Formula":"C5H13O14P3","SMILES":"O[C@H]1[C@@H](O)[C@@H](OP(O)(=O)OP(O)(O)=O)O[C@@H]1COP(O)(O)=O","InChI":"InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1","InChIKey":"PQGCEDQWHSBAJP-TXICZTDVSA-N","Average Mass":390.066,"Monoisotopic Mass":389.95182}
{"CAS":"122718-49-4","Substance Name":"Cyclohexanol, 1-[1-(3-chlorophenyl)-2-(4-methyl-1-piperazinyl)ethyl]-","IUPAC Name":"1-[1-(3-Chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol","Molecular Formula":"C19H29ClN2O","SMILES":"CN1CCN(CC(C2=CC(Cl)=CC=C2)C2(O)CCCCC2)CC1","InChI":"InChI=1S/C19H29ClN2O/c1-21-10-12-22(13-11-21)15-18(16-6-5-7-17(20)14-16)19(23)8-3-2-4-9-19/h5-7,14,18,23H,2-4,8-13,15H2,1H3","InChIKey":"GRUIIAQNNWQJPW-UHFFFAOYSA-N","Average Mass":336.9,"Monoisotopic Mass":336.19684}
{"CAS":"23288-49-5","Substance Name":"Probucol","IUPAC Name":"4,4'-[Propane-2,2-diylbis(sulfanediyl)]bis(2,6-di-tert-butylphenol)","Molecular Formula":"C31H48O2S2","SMILES":"CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3","InChIKey":"FYPMFJGVHOHGLL-UHFFFAOYSA-N","Average Mass":516.84,"Monoisotopic Mass":516.30957}
{"CAS":"98205-50-6","Substance Name":"Daigremontianin","IUPAC Name":"(1S,4R,5S,8R,9R,11S,12S,13R,14R,18S)-5,11-Dihydroxy-9,16-dimethyl-10-oxo-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1~14,18~.0~1,13~.0~4,12~.0~5,9~]henicosane-13-carbaldehyde (non-preferr\ned name)","Molecular Formula":"C26H30O9","SMILES":"[H]C(=O)[C@]12[C@H]3C[C@@]4([H])C[C@]1(CC[C@]1([H])[C@]2([H])[C@H](O)C(=O)[C@]2(C)[C@H](CC[C@]12O)C1=COC(=O)C=C1)OC(C)(O3)O4","InChI":"InChI=1S/C26H30O9/c1-22-15(13-3-4-18(28)32-11-13)6-8-26(22,31)16-5-7-24-10-14-9-17(34-23(2,33-14)35-24)25(24,12-27)19(16)20(29)21(22)30/h3-4,11-12,14-17,19-20,29,31H,5-10H2,1-2H3/t14-,15+,16+,17+,19+,20-,22-,23?,24-,25+,26-/m0/s1","InChIKey":"PHOLEJIIASOWOL-LGELPWFGSA-N","Average Mass":486.517,"Monoisotopic Mass":486.18898}
{"CAS":"53309-89-0","Substance Name":"2-Amino-1-phenylbutane","IUPAC Name":"1-Phenylbutan-2-amine","Molecular Formula":"C10H15N","SMILES":"CCC(N)CC1=CC=CC=C1","InChI":"InChI=1/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3","InChIKey":"IOLQWLOHKZENDW-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"577-11-7","Substance Name":"Docusate sodium","IUPAC Name":"Sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate","Molecular Formula":"C20H37NaO7S","SMILES":"[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O","InChI":"InChI=1/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1","InChIKey":"APSBXTVYXVQYAB-UHFFFAOYSA-M","Average Mass":444.56,"Monoisotopic Mass":444.21577}
{"CAS":"34441-14-0","Substance Name":"Nicotianamine","IUPAC Name":"(2S)-1-[(3S)-3-{[(3S)-3-Amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid","Molecular Formula":"C12H21N3O6","SMILES":"N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1","InChIKey":"KRGPXXHMOXVMMM-CIUDSAMLSA-N","Average Mass":303.315,"Monoisotopic Mass":303.14303}
{"CAS":"50-60-2","Substance Name":"Phentolamine","IUPAC Name":"3-{[(4,5-Dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol","Molecular Formula":"C17H19N3O","SMILES":"CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1","InChI":"InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)","InChIKey":"MRBDMNSDAVCSSF-UHFFFAOYSA-N","Average Mass":281.359,"Monoisotopic Mass":281.15281}
{"CAS":"22539-11-3","Substance Name":"Fluorosulfinate","IUPAC Name":"Sulfurofluoridoite","Molecular Formula":"FO2S","SMILES":"[O-]S(F)=O","InChI":"InChI=1S/FHO2S/c1-4(2)3/h(H,2,3)/p-1","InChIKey":"HMKJMFKGFGKCPL-UHFFFAOYSA-M","Average Mass":83.06,"Monoisotopic Mass":82.96085}
{"CAS":"104104-50-9","Substance Name":"Gabazine","IUPAC Name":"4-[6-Imino-3-(4-methoxyphenyl)pyridazin-1(6H)-yl]butanoic acid--hydrogen bromide (1/1)","Molecular Formula":"C15H18BrN3O3","SMILES":"Br.COC1=CC=C(C=C1)C1=NN(CCCC(O)=O)C(=N)C=C1","InChI":"InChI=1S/C15H17N3O3.BrH/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20;/h4-9,16H,2-3,10H2,1H3,(H,19,20);1H","InChIKey":"GFZHNFOGCMEYTA-UHFFFAOYSA-N","Average Mass":368.231,"Monoisotopic Mass":367.05315}
{"CAS":"69235-50-3","Substance Name":"Acriflavine hydrochloride"}
{"CAS":"36637-18-0","Substance Name":"Etidocaine","IUPAC Name":"N-(2,6-Dimethylphenyl)-2-[ethyl(propyl)amino]butanamide","Molecular Formula":"C17H28N2O","SMILES":"CCCN(CC)C(CC)C(=O)NC1=C(C)C=CC=C1C","InChI":"InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)","InChIKey":"VTUSIVBDOCDNHS-UHFFFAOYSA-N","Average Mass":276.424,"Monoisotopic Mass":276.22016}
{"CAS":"328379-54-0","Substance Name":"Bis(pentafluorophenyl)xenon","IUPAC Name":"Bis(pentafluorophenyl)xenon","Molecular Formula":"C12F10Xe","SMILES":"FC1=C(F)C(F)=C([Xe]C2=C(F)C(F)=C(F)C(F)=C2F)C(F)=C1F","InChI":"InChI=1S/C12F10Xe/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22","InChIKey":"YAQWCIUPEXZIQW-UHFFFAOYSA-N","Average Mass":465.409,"Monoisotopic Mass":465.88819}
{"CAS":"214335-23-6","Substance Name":"(3S,4S)-4-(4-Chlorophenyl)-1-methyl-3-propylpiperidine","IUPAC Name":"(3S,4S)-4-(4-Chlorophenyl)-1-methyl-3-propylpiperidine","Molecular Formula":"C15H22ClN","SMILES":"CCC[C@@H]1CN(C)CC[C@@H]1C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C15H22ClN/c1-3-4-13-11-17(2)10-9-15(13)12-5-7-14(16)8-6-12/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-,15-/m1/s1","InChIKey":"MWGRXFWGMDSMNI-UKRRQHHQSA-N","Average Mass":251.8,"Monoisotopic Mass":251.14408}
{"CAS":"14259-46-2","Substance Name":"Narirutin","IUPAC Name":"(2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C27H32O14","SMILES":"[H][C@]1(CO[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]([H])(OC2=CC(O)=C3C(=O)C[C@]([H])(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1","InChIKey":"HXTFHSYLYXVTHC-AJHDJQPGSA-N","Average Mass":580.539,"Monoisotopic Mass":580.17921}
{"CAS":"179045-86-4","Substance Name":"Immunoglobulin G1, anti-(human interleukin 2 receptor) (human-mouse monoclonal CHI621 γ1-chain), disulfide with human-mouse monoclonal CHI621 light chain, dimer"}
{"CAS":"119618-70-1","Substance Name":"Isobutyrfentanyl","Molecular Formula":"C23H30N2O","SMILES":"CC(C)C(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C23H30N2O/c1-19(2)23(26)25(21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3","InChIKey":"WRPFPNIHTOSMKU-UHFFFAOYSA-N","Average Mass":350.506,"Monoisotopic Mass":350.23581}
{"CAS":"104-54-1","Substance Name":"3-Phenyl-2-propen-1-ol","IUPAC Name":"3-Phenylprop-2-en-1-ol","Molecular Formula":"C9H10O","SMILES":"OCC=CC1=CC=CC=C1","InChI":"InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2","InChIKey":"OOCCDEMITAIZTP-UHFFFAOYSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"518-94-5","Substance Name":"Cycleanine","IUPAC Name":"(12aR,24aR)-5,6,17,18-Tetramethoxy-1,13-dimethyl-2,3,12a,13,14,15,24,24a-octahydro-1H,12H-8,11:20,23-dietheno[1,10]dioxacyclooctadecino[13,12,11-ij:4,3,2-i'j']diisoquinoline","Molecular Formula":"C38H42N2O6","SMILES":"COC1=C(OC)C2=C3[C@@H](CC4=CC=C(OC5=C6[C@@H](CC7=CC=C(O2)C=C7)N(C)CCC6=CC(OC)=C5OC)C=C4)N(C)CCC3=C1","InChI":"InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1","InChIKey":"ANOXEUSGZWSCQL-LOYHVIPDSA-N","Average Mass":622.762,"Monoisotopic Mass":622.30429}
{"CAS":"548-43-6","Substance Name":"Elymoclavine","IUPAC Name":"(6-Methyl-8,9-didehydroergolin-8-yl)methanol","Molecular Formula":"C16H18N2O","SMILES":"[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C=C(CO)CN2C","InChI":"InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1","InChIKey":"DAVNRFCJMIONPO-UKRRQHHQSA-N","Average Mass":254.333,"Monoisotopic Mass":254.14191}
{"CAS":"25956-17-6","Substance Name":"Allura Red C.I.16035","IUPAC Name":"Disodium 6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate","Molecular Formula":"C18H14N2Na2O8S2","SMILES":"[Na+].[Na+].COC1=C(C=C(C)C(=C1)S([O-])(=O)=O)N=NC1=C2C=CC(=CC2=CC=C1O)S([O-])(=O)=O","InChI":"InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2","InChIKey":"CEZCCHQBSQPRMU-UHFFFAOYSA-L","Average Mass":496.42,"Monoisotopic Mass":495.9987}
{"CAS":"67915-31-5","Substance Name":"Terconazole","IUPAC Name":"1-[4-({(2R,4S)-2-(2,4-Dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]-4-(propan-2-yl)piperazine","Molecular Formula":"C26H31Cl2N5O3","SMILES":"CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1","InChIKey":"BLSQLHNBWJLIBQ-OZXSUGGESA-N","Average Mass":532.47,"Monoisotopic Mass":531.18039}
{"CAS":"111-26-2","Substance Name":"Hexylamine","IUPAC Name":"Hexan-1-amine","Molecular Formula":"C6H15N","SMILES":"CCCCCCN","InChI":"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3","InChIKey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","Average Mass":101.193,"Monoisotopic Mass":101.12045}
{"CAS":"13780-57-9","Substance Name":"Sulfur chloride pentafluoride","IUPAC Name":"Chloro(pentafluoro)-lambda~6~-sulfane","Molecular Formula":"ClF5S","SMILES":"FS(F)(F)(F)(F)Cl","InChI":"InChI=1S/ClF5S/c1-7(2,3,4,5)6","InChIKey":"GSYNTTDHMKSMFY-UHFFFAOYSA-N","Average Mass":162.5,"Monoisotopic Mass":161.93294}
{"CAS":"NOCAS_1336369","Substance Name":"4‐Bromo‐6,8‐dihydroxy‐2‐(4‐hydroxyphenyl)‐1,2‐ dihydroisoquinolin‐1‐one","Molecular Formula":"C15H10BrNO4","SMILES":"OC1=CC=C(C=C1)N1C=C(Br)C2=C(C(O)=CC(O)=C2)C1=O","InChI":"InChI=1S/C15H10BrNO4/c16-12-7-17(8-1-3-9(18)4-2-8)15(21)14-11(12)5-10(19)6-13(14)20/h1-7,18-20H","InChIKey":"GLVQMSCCFOGRRG-UHFFFAOYSA-N","Average Mass":348.152,"Monoisotopic Mass":346.97932}
{"CAS":"141-66-2","Substance Name":"Dicrotophos","IUPAC Name":"(2E)-4-(Dimethylamino)-4-oxobut-2-en-2-yl dimethyl phosphate","Molecular Formula":"C8H16NO5P","SMILES":"COP(=O)(OC)O\\C(C)=C\\C(=O)N(C)C","InChI":"InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+","InChIKey":"VEENJGZXVHKXNB-VOTSOKGWSA-N","Average Mass":237.192,"Monoisotopic Mass":237.07661}
{"CAS":"24909-91-9","Substance Name":"Pregnane","IUPAC Name":"Pregnane","Molecular Formula":"C21H36","SMILES":"CC[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1","InChIKey":"JWMFYGXQPXQEEM-WZBAXQLOSA-N","Average Mass":288.519,"Monoisotopic Mass":288.2817}
{"CAS":"5951-57-5","Substance Name":"Dolichodial","IUPAC Name":"(1R,2S,5S)-2-Methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde","Molecular Formula":"C10H14O2","SMILES":"C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O","InChI":"InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1","InChIKey":"BORBLDJNKYHVJP-FXBDTBDDSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"12034-57-0","Substance Name":"Niobium oxide (NbO)","IUPAC Name":"Niobium(2+) oxide","Molecular Formula":"NbO","SMILES":"[O--].[Nb++]","InChI":"InChI=1S/Nb.O/q+2;-2","InChIKey":"JGCGXJDWQQCNFF-UHFFFAOYSA-N","Average Mass":108.905,"Monoisotopic Mass":108.90128}
{"CAS":"4424-06-0","Substance Name":"C.I. Pigment Orange 43","IUPAC Name":"Bisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthroline-8,17-dione","Molecular Formula":"C26H12N4O2","SMILES":"O=C1N2C3=CC=CC=C3N=C2C2=C3C1=CC=C1C4=NC5=CC=CC=C5N4C(=O)C(C=C2)=C31","InChI":"InChI=1S/C26H12N4O2/c31-25-15-12-10-14-22-16(26(32)30-20-8-4-2-6-18(20)28-24(14)30)11-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H","InChIKey":"DGBWPZSGHAXYGK-UHFFFAOYSA-N","Average Mass":412.408,"Monoisotopic Mass":412.09603}
{"CAS":"288-08-4","Substance Name":"Tellurophene","IUPAC Name":"Tellurophene","Molecular Formula":"C4H4Te","SMILES":"[Te]1C=CC=C1","InChI":"InChI=1S/C4H4Te/c1-2-4-5-3-1/h1-4H","InChIKey":"TULWUZJYDBGXMY-UHFFFAOYSA-N","Average Mass":179.68,"Monoisotopic Mass":181.93752}
{"CAS":"61638-09-3","Substance Name":"UNII-E5X0VFF7S4","IUPAC Name":"2-[2,5-Dimethoxy-4-(methylsulfanyl)phenyl]ethan-1-amine","Molecular Formula":"C11H17NO2S","SMILES":"COC1=CC(SC)=C(OC)C=C1CCN","InChI":"InChI=1S/C11H17NO2S/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5,12H2,1-3H3","InChIKey":"UPZMYCMLLQTYEM-UHFFFAOYSA-N","Average Mass":227.32,"Monoisotopic Mass":227.098}
{"CAS":"7085-85-0","Substance Name":"Ethyl cyanoacrylate","IUPAC Name":"Ethyl 2-cyanoprop-2-enoate","Molecular Formula":"C6H7NO2","SMILES":"CCOC(=O)C(=C)C#N","InChI":"InChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h2-3H2,1H3","InChIKey":"FGBJXOREULPLGL-UHFFFAOYSA-N","Average Mass":125.127,"Monoisotopic Mass":125.04768}
{"CAS":"149-73-5","Substance Name":"Trimethoxymethane","IUPAC Name":"Trimethoxymethane","Molecular Formula":"C4H10O3","SMILES":"COC(OC)OC","InChI":"InChI=1S/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3","InChIKey":"PYOKUURKVVELLB-UHFFFAOYSA-N","Average Mass":106.121,"Monoisotopic Mass":106.06299}
{"CAS":"535-83-1","Substance Name":"Trigonelline","IUPAC Name":"1-Methylpyridin-1-ium-3-carboxylate","Molecular Formula":"C7H7NO2","SMILES":"C[N+]1=CC(=CC=C1)C([O-])=O","InChI":"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","InChIKey":"WWNNZCOKKKDOPX-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"NOCAS_1045840","Substance Name":"Uytenbogaardtite"}
{"CAS":"1235403-62-9","Substance Name":"PF-05089771","Molecular Formula":"C18H12Cl2FN5O3S2","SMILES":"NC1=C(C=NN1)C1=CC(Cl)=CC=C1OC1=CC(F)=C(C=C1Cl)S(=O)(=O)NC1=CSC=N1","InChI":"InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)","InChIKey":"ZYSCOUXLBXGGIM-UHFFFAOYSA-N","Average Mass":500.34,"Monoisotopic Mass":498.97427}
{"CAS":"863884-77-9","Substance Name":"Deleobuvir","IUPAC Name":"(2E)-3-[2-(1-{[2-(5-Bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-carbonyl]amino}cyclobutyl)-1-methyl-1H-benzimidazol-6-yl]prop-2-enoic acid","Molecular Formula":"C34H33BrN6O3","SMILES":"CN1C2=C(C=CC(\\C=C\\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC2=C(C=C1)C(C1CCCC1)=C(N2C)C1=NC=C(Br)C=N1","InChI":"InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+","InChIKey":"BMAIGAHXAJEULY-UKTHLTGXSA-N","Average Mass":653.581,"Monoisotopic Mass":652.17975}
{"CAS":"561-48-8","Substance Name":"Norpipanone [INN:BAN:DCF]","IUPAC Name":"4,4-Diphenyl-6-(piperidin-1-yl)hexan-3-one","Molecular Formula":"C23H29NO","SMILES":"CCC(=O)C(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H29NO/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3","InChIKey":"WCDSHELZWCOTMI-UHFFFAOYSA-N","Average Mass":335.491,"Monoisotopic Mass":335.22492}
{"CAS":"39515-41-8","Substance Name":"Fenpropathrin","IUPAC Name":"Cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate","Molecular Formula":"C22H23NO3","SMILES":"CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C","InChI":"InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3","InChIKey":"XQUXKZZNEFRCAW-UHFFFAOYSA-N","Average Mass":349.43,"Monoisotopic Mass":349.16779}
{"CAS":"4299-56-3","Substance Name":"3,6-Diaminohexanoic acid","IUPAC Name":"3,6-Diaminohexanoic acid","Molecular Formula":"C6H14N2O2","SMILES":"NCCCC(N)CC(O)=O","InChI":"InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)","InChIKey":"QKEWQOJCHPFEAF-UHFFFAOYSA-N","Average Mass":146.19,"Monoisotopic Mass":146.10553}
{"CAS":"56420-45-2","Substance Name":"Epirubicin","IUPAC Name":"(1S,3S)-3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside","Molecular Formula":"C27H29NO11","SMILES":"COC1=C2C(=O)C3=C(C(O)=C4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)C4=C3O)C(=O)CO)C(=O)C2=CC=C1","InChI":"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1","InChIKey":"AOJJSUZBOXZQNB-VTZDEGQISA-N","Average Mass":543.525,"Monoisotopic Mass":543.17406}
{"CAS":"1025725-91-0","Substance Name":"AVN-101","Molecular Formula":"C21H24N2","SMILES":"CN1CCC2=C(C1)C1=C(C=CC(C)=C1)N2CCC1=CC=CC=C1","InChI":"InChI=1S/C21H24N2/c1-16-8-9-20-18(14-16)19-15-22(2)12-11-21(19)23(20)13-10-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3","InChIKey":"IBUHDDLETPJVGP-UHFFFAOYSA-N","Average Mass":304.437,"Monoisotopic Mass":304.19395}
{"CAS":"25560-91-2","Substance Name":"Ethyl 4-(acetyloxy)butanoate","IUPAC Name":"Ethyl 4-(acetyloxy)butanoate","Molecular Formula":"C8H14O4","SMILES":"CCOC(=O)CCCOC(C)=O","InChI":"InChI=1S/C8H14O4/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3","InChIKey":"KMPQIYXXLIFPKA-UHFFFAOYSA-N","Average Mass":174.196,"Monoisotopic Mass":174.08921}
{"CAS":"128129-56-6","Substance Name":"Phlorofucofuroeckol A","IUPAC Name":"4,9-Bis(3,5-dihydroxyphenoxy)[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol","Molecular Formula":"C30H18O14","SMILES":"OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C3C3=C(OC4=C(O3)C(O)=CC(O)=C4OC3=CC(O)=CC(O)=C3)C(O)=C2)=CC(O)=C1","InChI":"InChI=1S/C30H18O14/c31-10-1-11(32)4-14(3-10)40-24-17(36)7-16(35)22-23-21(42-28(22)24)9-20(39)25-29(23)43-27-19(38)8-18(37)26(30(27)44-25)41-15-5-12(33)2-13(34)6-15/h1-9,31-39H","InChIKey":"SLWPBUMYPRVYIJ-UHFFFAOYSA-N","Average Mass":602.46,"Monoisotopic Mass":602.06966}
{"CAS":"751-97-3","Substance Name":"Rolitetracycline","IUPAC Name":"(4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-[(pyrrolidin-1-yl)methyl]-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C27H33N3O8","SMILES":"[H][C@]12C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)NCN4CCCC4)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(C=CC=C1O)[C@@]2(C)O","InChI":"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1","InChIKey":"HMEYVGGHISAPJR-IAHYZSEUSA-N","Average Mass":527.574,"Monoisotopic Mass":527.22677}
{"CAS":"17299-00-2","Substance Name":"Distigmine","IUPAC Name":"3,3'-{Hexane-1,6-diylbis[(methylcarbamoyl)oxy]}bis(1-methylpyridin-1-ium)","Molecular Formula":"C22H32N4O4","SMILES":"CN(CCCCCCN(C)C(=O)OC1=C[N+](C)=CC=C1)C(=O)OC1=C[N+](C)=CC=C1","InChI":"InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2","InChIKey":"AHZBEVXBKNYXPU-UHFFFAOYSA-N","Average Mass":416.521,"Monoisotopic Mass":416.24126}
{"CAS":"83730-14-7","Substance Name":"6,7,7a,8-Tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-ol","IUPAC Name":"(7aS,8S)-6,7,7a,8-Tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-ol","Molecular Formula":"C17H15NO3","SMILES":"[H][C@]1(O)C2=CC=CC=C2C2=C3C(CCN[C@]13[H])=CC1=C2OCO1","InChI":"InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16-/m0/s1","InChIKey":"CKIYSMRPIBQTHQ-HOTGVXAUSA-N","Average Mass":281.311,"Monoisotopic Mass":281.10519}
{"CAS":"380610-27-5","Substance Name":"Pertuzumab"}
{"CAS":"1066-33-7","Substance Name":"Ammonium hydrogen carbonate","IUPAC Name":"Ammonium hydrogen carbonate","Molecular Formula":"CH5NO3","SMILES":"[NH4+].OC([O-])=O","InChI":"InChI=1S/CH2O3.H3N/c2-1(3)4;/h(H2,2,3,4);1H3","InChIKey":"ATRRKUHOCOJYRX-UHFFFAOYSA-N","Average Mass":79.055,"Monoisotopic Mass":79.02694}
{"CAS":"67469-43-6","Substance Name":"GBR 12879","IUPAC Name":"1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylprop-2-en-1-yl)piperazine","Molecular Formula":"C28H30F2N2O","SMILES":"FC1=CC=C(C=C1)C(OCCN1CCN(CC=CC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2","InChIKey":"DASHZBBQOARCMQ-UHFFFAOYSA-N","Average Mass":448.558,"Monoisotopic Mass":448.23262}
{"CAS":"96304-42-6","Substance Name":"Trypanothione","IUPAC Name":"(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-Tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosane-4,23-diyl]bis(azanediyl)}bis(2-amino-5-oxopentanoic acid) (non-preferred name)","Molecular Formula":"C27H47N9O10S2","SMILES":"N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O","InChI":"InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1","InChIKey":"LZMSXDHGHZKXJD-VJANTYMQSA-N","Average Mass":721.85,"Monoisotopic Mass":721.28873}
{"CAS":"313-06-4","Substance Name":"Estradiol cypionate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl 3-cyclopentylpropanoate","Molecular Formula":"C26H36O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1","InChI":"InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1","InChIKey":"UOACKFBJUYNSLK-XRKIENNPSA-N","Average Mass":396.571,"Monoisotopic Mass":396.26644}
{"CAS":"503-17-3","Substance Name":"2-Butyne","IUPAC Name":"But-2-yne","Molecular Formula":"C4H6","SMILES":"CC#CC","InChI":"InChI=1S/C4H6/c1-3-4-2/h1-2H3","InChIKey":"XNMQEEKYCVKGBD-UHFFFAOYSA-N","Average Mass":54.092,"Monoisotopic Mass":54.04695}
{"CAS":"33236-69-0","Substance Name":"1-Phenyl-N-(propan-2-yl)propan-2-amine","IUPAC Name":"1-Phenyl-N-(propan-2-yl)propan-2-amine","Molecular Formula":"C12H19N","SMILES":"CC(C)NC(C)CC1=CC=CC=C1","InChI":"InChI=1/C12H19N/c1-10(2)13-11(3)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3","InChIKey":"PJXXJRMRHFYMEY-UHFFFAOYSA-N","Average Mass":177.291,"Monoisotopic Mass":177.15175}
{"CAS":"111316-27-9","Substance Name":"Darienine","IUPAC Name":"8,9-Dimethoxy-4-methyl-1H-indeno[1,2-b]pyridine-5,7-dione","Molecular Formula":"C15H13NO4","SMILES":"COC1=C(OC)C(=O)C=C2C(=O)C3=C(C)C=CNC3=C12","InChI":"InChI=1S/C15H13NO4/c1-7-4-5-16-12-10(7)13(18)8-6-9(17)14(19-2)15(20-3)11(8)12/h4-6,16H,1-3H3","InChIKey":"YIPHNFIACWVOPU-UHFFFAOYSA-N","Average Mass":271.272,"Monoisotopic Mass":271.08446}
{"CAS":"1303-33-9","Substance Name":"Arsenic trisulfide","IUPAC Name":"Bicyclo[1.1.1]diarsathiane","Molecular Formula":"As2S3","SMILES":"S1[As]2S[As]1S2","InChI":"InChI=1S/As2S3/c3-1-4-2(3)5-1","InChIKey":"UKUVVAMSXXBMRX-UHFFFAOYSA-N","Average Mass":246.02,"Monoisotopic Mass":245.7594}
{"CAS":"553-91-3","Substance Name":"Lithium oxalate","IUPAC Name":"Dilithium ethanedioate","Molecular Formula":"C2Li2O4","SMILES":"[Li+].[Li+].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.2Li/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2","InChIKey":"YNQRWVCLAIUHHI-UHFFFAOYSA-L","Average Mass":101.9,"Monoisotopic Mass":102.01166}
{"CAS":"163847-77-6","Substance Name":"TAPI-1","Molecular Formula":"C26H37N5O5","SMILES":"CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](C)C(=O)NCCN","InChI":"InChI=1S/C26H37N5O5/c1-16(2)12-21(15-23(32)31-36)25(34)30-22(26(35)29-17(3)24(33)28-11-10-27)14-18-8-9-19-6-4-5-7-20(19)13-18/h4-9,13,16-17,21-22,36H,10-12,14-15,27H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t17-,21+,22-/m0/s1","InChIKey":"AWNBSWDIOCXWJW-WTOYTKOKSA-N","Average Mass":499.612,"Monoisotopic Mass":499.27947}
{"CAS":"51-84-3","Substance Name":"Acetylcholine","IUPAC Name":"2-(Acetyloxy)-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C7H16NO2","SMILES":"CC(=O)OCC[N+](C)(C)C","InChI":"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1","InChIKey":"OIPILFWXSMYKGL-UHFFFAOYSA-N","Average Mass":146.209,"Monoisotopic Mass":146.11756}
{"CAS":"871224-64-5","Substance Name":"Almorexant","IUPAC Name":"(2R)-2-[(1S)-6,7-Dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-3,4-dihydroisoquinolin-2(1H)-yl]-N-methyl-2-phenylacetamide","Molecular Formula":"C29H31F3N2O3","SMILES":"CNC(=O)[C@H](N1CCC2=C(C=C(OC)C(OC)=C2)[C@@H]1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1","InChI":"InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1","InChIKey":"DKMACHNQISHMDN-RPLLCQBOSA-N","Average Mass":512.573,"Monoisotopic Mass":512.22868}
{"CAS":"8015-54-1","Substance Name":"Ditran","IUPAC Name":"1-Ethylpiperidin-3-yl cyclopentyl(hydroxy)phenylacetate--(1-ethylpyrrolidin-2-yl)methyl cyclopentyl(hydroxy)phenylacetate--hydrogen chloride (1/1/2)","Molecular Formula":"C40H60Cl2N2O6","SMILES":"Cl.Cl.CCN1CCCC1COC(=O)C(O)(C1CCCC1)C1=CC=CC=C1.CCN1CCCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1","InChI":"InChI=1/2C20H29NO3.2ClH/c1-2-21-14-8-13-18(21)15-24-19(22)20(23,17-11-6-7-12-17)16-9-4-3-5-10-16;1-2-21-14-8-13-18(15-21)24-19(22)20(23,17-11-6-7-12-17)16-9-4-3-5-10-16;;/h2*3-5,9-10,17-18,23H,2,6-8,11-15H2,1H3;2*1H","InChIKey":"JUGWVQGGBULWGU-UHFFFAOYNA-N","Average Mass":735.83,"Monoisotopic Mass":734.38284}
{"CAS":"191744-13-5","Substance Name":"2H,3H,6aH-pyrrolidino(2'',1''-3',2')1,3-oxazino(6',5'-5,4)benzo(e)1,4-dioxan-10-one","IUPAC Name":"2,3,6a,7,8,9-Hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one","Molecular Formula":"C13H13NO4","SMILES":"O=C1N2CCCC2OC2=CC3=C(OCCO3)C=C12","InChI":"InChI=1/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2","InChIKey":"RQEPVMAYUINZRE-UHFFFAOYSA-N","Average Mass":247.25,"Monoisotopic Mass":247.08446}
{"CAS":"689-97-4","Substance Name":"1-Buten-3-yne","IUPAC Name":"But-1-en-3-yne","Molecular Formula":"C4H4","SMILES":"C=CC#C","InChI":"InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2","InChIKey":"WFYPICNXBKQZGB-UHFFFAOYSA-N","Average Mass":52.076,"Monoisotopic Mass":52.0313}
{"CAS":"6725-64-0","Substance Name":"Methanedithiol","IUPAC Name":"Methanedithiol","Molecular Formula":"CH4S2","SMILES":"SCS","InChI":"InChI=1S/CH4S2/c2-1-3/h2-3H,1H2","InChIKey":"INBDPOJZYZJUDA-UHFFFAOYSA-N","Average Mass":80.16,"Monoisotopic Mass":79.97544}
{"CAS":"163594-75-0","Substance Name":"Taxadiene","IUPAC Name":"Taxa-4,11-diene","Molecular Formula":"C20H32","SMILES":"[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C","InChI":"InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1","InChIKey":"FRJSECSOXKQMOD-HQRMLTQVSA-N","Average Mass":272.476,"Monoisotopic Mass":272.2504}
{"CAS":"23413-80-1","Substance Name":"Aluminum, bis[2-(acetyloxy)benzoato-.kappa.O]hydroxy-","IUPAC Name":"Aluminium hydroxide 2-(acetyloxy)benzoate (1/1/2)","Molecular Formula":"C18H15AlO9","SMILES":"CC(=O)OC1=CC=CC=C1C(=O)O[Al](O)OC(=O)C1=CC=CC=C1OC(C)=O","InChI":"InChI=1S/2C9H8O4.Al.H2O/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h2*2-5H,1H3,(H,11,12);;1H2/q;;+3;/p-3","InChIKey":"MANKSFVECICGLK-UHFFFAOYSA-K","Average Mass":402.291,"Monoisotopic Mass":402.05315}
{"CAS":"12232-27-8","Substance Name":"Beryllium telluride (BeTe)","IUPAC Name":"(Tellurido)beryllium","Molecular Formula":"BeTe","SMILES":"[Be]=[Te]","InChI":"InChI=1S/Be.Te","InChIKey":"PUZSUGPVBHGJRE-UHFFFAOYSA-N","Average Mass":136.61,"Monoisotopic Mass":138.91841}
{"CAS":"183747-35-5","Substance Name":"Nepadutant","Molecular Formula":"C45H60N10O14","SMILES":"CC(C)C[C@H](NC(=O)[C@@H]1CNC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(O)=O","InChI":"InChI=1S/C45H60N10O14/c1-21(2)13-31(45(67)68)53-43(66)32-19-48-34(58)17-30(50-39(62)26(46)16-35(59)55-44-36(49-22(3)57)38(61)37(60)33(20-56)69-44)42(65)52-29(15-24-18-47-27-12-8-7-11-25(24)27)41(64)51-28(40(63)54-32)14-23-9-5-4-6-10-23/h4-12,18,21,26,28-33,36-38,44,47,56,60-61H,13-17,19-20,46H2,1-3H3,(H,48,58)(H,49,57)(H,50,62)(H,51,64)(H,52,65)(H,53,66)(H,54,63)(H,55,59)(H,67,68)/t26-,28?,29-,30-,31-,32?,33+,36+,37+,38+,44+/m0/s1","InChIKey":"NPSVXOVMLVOMDD-VBAXFNSQSA-N","Average Mass":965.031,"Monoisotopic Mass":964.42905}
{"CAS":"548-89-0","Substance Name":"Gyrophoric acid","IUPAC Name":"4-({4-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoyl}oxy)-2-hydroxy-6-methylbenzoic acid","Molecular Formula":"C24H20O10","SMILES":"CC1=CC(O)=CC(O)=C1C(=O)OC1=CC(O)=C(C(=O)OC2=CC(O)=C(C(O)=O)C(C)=C2)C(C)=C1","InChI":"InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)","InChIKey":"ATQPZSQVWCPVGV-UHFFFAOYSA-N","Average Mass":468.414,"Monoisotopic Mass":468.10565}
{"CAS":"13499-05-3","Substance Name":"Hafnium(IV) chloride","IUPAC Name":"Hafnium tetrachloride","Molecular Formula":"Cl4Hf","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Hf+4]","InChI":"InChI=1S/4ClH.Hf/h4*1H;/q;;;;+4/p-4","InChIKey":"PDPJQWYGJJBYLF-UHFFFAOYSA-J","Average Mass":320.29,"Monoisotopic Mass":319.82197}
{"CAS":"116329-55-6","Substance Name":"Theasinensin F","Molecular Formula":"C44H34O21","SMILES":"OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C=C1C1=C(C=C(O)C(O)=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1/C44H34O21/c45-16-5-23(47)20-12-34(64-43(60)14-1-27(51)37(56)28(52)2-14)41(62-32(20)7-16)19-10-26(50)25(49)9-18(19)36-22(11-31(55)39(58)40(36)59)42-35(13-21-24(48)6-17(46)8-33(21)63-42)65-44(61)15-3-29(53)38(57)30(54)4-15/h1-11,34-35,41-42,45-59H,12-13H2/t34-,35-,41-,42-/s2","InChIKey":"JLFHSPGTENNODT-AOFUKHHLNA-N","Average Mass":898.735,"Monoisotopic Mass":898.15926}
{"CAS":"1002-84-2","Substance Name":"Pentadecanoic acid","IUPAC Name":"Pentadecanoic acid","Molecular Formula":"C15H30O2","SMILES":"CCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)","InChIKey":"WQEPLUUGTLDZJY-UHFFFAOYSA-N","Average Mass":242.403,"Monoisotopic Mass":242.22458}
{"CAS":"13759-88-1","Substance Name":"Europium bromide (EuBr3)","IUPAC Name":"Europium(3+) tribromide","Molecular Formula":"Br3Eu","SMILES":"Br[Eu](Br)Br","InChI":"InChI=1S/3BrH.Eu/h3*1H;/q;;;+3/p-3","InChIKey":"QEDFUJZRPHEBFG-UHFFFAOYSA-K","Average Mass":391.676,"Monoisotopic Mass":389.67625}
{"CAS":"6906-38-3","Substance Name":"Mirtillin","Molecular Formula":"C21H21ClO12","SMILES":"[Cl-].OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1","InChIKey":"ZJWIIMLSNZOCBP-BTTVDUMLSA-N","Average Mass":500.84,"Monoisotopic Mass":500.07215}
{"CAS":"7724-88-1","Substance Name":"Estradiol 17-p-propoxyphenyl propionate","Molecular Formula":"C30H38O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CCC1=CC=C(OCCC)C=C1","InChI":"InChI=1S/C30H38O4/c1-3-18-33-23-9-4-20(5-10-23)6-15-29(32)34-28-14-13-27-26-11-7-21-19-22(31)8-12-24(21)25(26)16-17-30(27,28)2/h4-5,8-10,12,19,25-28,31H,3,6-7,11,13-18H2,1-2H3/t25-,26-,27+,28+,30+/m1/s1","InChIKey":"JNWIUSBBFNMZRQ-BOJCFLQHSA-N","Average Mass":462.63,"Monoisotopic Mass":462.27701}
{"CAS":"13457-18-6","Substance Name":"Pyrazophos","IUPAC Name":"Ethyl 2-[(diethoxyphosphorothioyl)oxy]-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate","Molecular Formula":"C14H20N3O5PS","SMILES":"CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C","InChI":"InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3","InChIKey":"JOOMJVFZQRQWKR-UHFFFAOYSA-N","Average Mass":373.36,"Monoisotopic Mass":373.08613}
{"CAS":"219680-11-2","Substance Name":"Zabofloxacin","IUPAC Name":"1-Cyclopropyl-6-fluoro-7-[8-(methoxyimino)-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid","Molecular Formula":"C19H20FN5O4","SMILES":"CON=C1CN(CC11CNC1)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O","InChI":"InChI=1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)","InChIKey":"ZNPOCLHDJCAZAH-UHFFFAOYSA-N","Average Mass":401.398,"Monoisotopic Mass":401.14993}
{"CAS":"18996-35-5","Substance Name":"Monosodium citrate","IUPAC Name":"Sodium 3,4-dicarboxy-3-hydroxybutanoate","Molecular Formula":"C6H7NaO7","SMILES":"[Na+].OC(=O)CC(O)(CC([O-])=O)C(O)=O","InChI":"InChI=1/C6H8O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1/p-1","InChIKey":"HWPKGOGLCKPRLZ-UHFFFAOYSA-M","Average Mass":214.105,"Monoisotopic Mass":214.00895}
{"CAS":"1400-61-9","Substance Name":"Nystatin"}
{"CAS":"4461-52-3","Substance Name":"Methoxymethanol","IUPAC Name":"Methoxymethanol","Molecular Formula":"C2H6O2","SMILES":"COCO","InChI":"InChI=1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3","InChIKey":"VHWYCFISAQVCCP-UHFFFAOYSA-N","Average Mass":62.068,"Monoisotopic Mass":62.03678}
{"CAS":"700-12-9","Substance Name":"Benzene, pentamethyl-","IUPAC Name":"1,2,3,4,5-Pentamethylbenzene","Molecular Formula":"C11H16","SMILES":"CC1=CC(C)=C(C)C(C)=C1C","InChI":"InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3","InChIKey":"BEZDDPMMPIDMGJ-UHFFFAOYSA-N","Average Mass":148.249,"Monoisotopic Mass":148.1252}
{"CAS":"561-90-0","Substance Name":"labdane","IUPAC Name":"(4aR,5S,6S,8aS)-1,1,4a,6-Tetramethyl-5-[(3R)-3-methylpentyl]decahydronaphthalene","Molecular Formula":"C20H38","SMILES":"CC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C","InChI":"InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1","InChIKey":"LEWJAHURGICVRE-AISVETHESA-N","Average Mass":278.524,"Monoisotopic Mass":278.29735}
{"CAS":"32986-56-4","Substance Name":"Tobramycin","IUPAC Name":"(1S,2S,3R,4S,6R)-4,6-Diamino-3-[(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside","Molecular Formula":"C18H37N5O9","SMILES":"NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O","InChI":"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1","InChIKey":"NLVFBUXFDBBNBW-PBSUHMDJSA-N","Average Mass":467.52,"Monoisotopic Mass":467.25913}
{"CAS":"NOCAS_1021436","Substance Name":"Caliciviridae"}
{"CAS":"6358-85-6","Substance Name":"C.I. Pigment Yellow 12","IUPAC Name":"2,2'-[(3,3'-Dichloro[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis(3-oxo-N-phenylbutanamide)","Molecular Formula":"C32H26Cl2N6O4","SMILES":"CC(=O)C(N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC(C(C)=O)C(=O)NC1=CC=CC=C1)C(=O)NC1=CC=CC=C1","InChI":"InChI=1/C32H26Cl2N6O4/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24/h3-18,29-30H,1-2H3,(H,35,43)(H,36,44)","InChIKey":"GNCOVOVCHIHPHP-UHFFFAOYSA-N","Average Mass":629.5,"Monoisotopic Mass":628.13926}
{"CAS":"3410-54-6","Substance Name":"Testosterone butanoate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl butanoate","Molecular Formula":"C23H34O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C23H34O3/c1-4-5-21(25)26-20-9-8-18-17-7-6-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/t17-,18-,19-,20-,22-,23-/m0/s1","InChIKey":"OMPTUWYLCDEFSJ-WAUHAFJUSA-N","Average Mass":358.522,"Monoisotopic Mass":358.25079}
{"CAS":"537-45-1","Substance Name":"2,6-Dibromoquinone-4-chloroimide","IUPAC Name":"N-(3,5-Dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)hypochlorous amide","Molecular Formula":"C6H2Br2ClNO","SMILES":"ClN=C1C=C(Br)C(=O)C(Br)=C1","InChI":"InChI=1S/C6H2Br2ClNO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H","InChIKey":"JYWKEVKEKOTYEX-UHFFFAOYSA-N","Average Mass":299.35,"Monoisotopic Mass":296.81917}
{"CAS":"946578-00-3","Substance Name":"Sulfoxaflor","IUPAC Name":"[Methyl(oxo){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda~6~-sulfanylidene]cyanamide","Molecular Formula":"C10H10F3N3OS","SMILES":"CC(C1=CC=C(N=C1)C(F)(F)F)S(C)(=O)=NC#N","InChI":"InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3","InChIKey":"ZVQOOHYFBIDMTQ-UHFFFAOYSA-N","Average Mass":277.27,"Monoisotopic Mass":277.04967}
{"CAS":"520-36-5","Substance Name":"Apigenin","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O5","SMILES":"OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O","InChI":"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H","InChIKey":"KZNIFHPLKGYRTM-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"26271-72-7","Substance Name":"Androstanolone valerate","Molecular Formula":"C24H38O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C24H38O3/c1-4-5-6-22(26)27-21-10-9-19-18-8-7-16-15-17(25)11-13-23(16,2)20(18)12-14-24(19,21)3/h16,18-21H,4-15H2,1-3H3/t16-,18-,19-,20-,21-,23-,24-/m0/s1","InChIKey":"AGXPLMCKHGTYNP-KXBDTHCRSA-N","Average Mass":374.565,"Monoisotopic Mass":374.2821}
{"CAS":"96036-03-2","Substance Name":"Meropenem","IUPAC Name":"(4R,5S,6S)-3-{[(3S,5S)-5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid","Molecular Formula":"C17H25N3O5S","SMILES":"[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]","InChI":"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1","InChIKey":"DMJNNHOOLUXYBV-PQTSNVLCSA-N","Average Mass":383.46,"Monoisotopic Mass":383.15149}
{"CAS":"525-06-4","Substance Name":"Diphenylketene","IUPAC Name":"Diphenylethen-1-one","Molecular Formula":"C14H10O","SMILES":"O=C=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H10O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H","InChIKey":"ZWJPCOALBPMBIC-UHFFFAOYSA-N","Average Mass":194.233,"Monoisotopic Mass":194.07316}
{"CAS":"9010-85-9","Substance Name":"1,3-Butadiene, 2-methyl-, polymer with 2-methyl-1-propene"}
{"CAS":"42851-09-2","Substance Name":"Tetrazete","IUPAC Name":"Tetrazete","Molecular Formula":"N4","SMILES":"N1=NN=N1","InChI":"InChI=1S/N4/c1-2-4-3-1","InChIKey":"SSOWKQVDUZHCLS-UHFFFAOYSA-N","Average Mass":56.028,"Monoisotopic Mass":56.0123}
{"CAS":"434935-69-0","Substance Name":"2-Methyl-6-nitrobenzoic anhydride","IUPAC Name":"2-Methyl-6-nitrobenzoic anhydride","Molecular Formula":"C16H12N2O7","SMILES":"CC1=C(C(=O)OC(=O)C2=C(C)C=CC=C2[N+]([O-])=O)C(=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C16H12N2O7/c1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h3-8H,1-2H3","InChIKey":"YEKPNMQQSPHKBP-UHFFFAOYSA-N","Average Mass":344.279,"Monoisotopic Mass":344.06445}
{"CAS":"14284-92-5","Substance Name":"Rhodium acetylacetonate","IUPAC Name":"Rhodium(3+) tris(2,4-dioxopentan-3-ide)","Molecular Formula":"C15H21O6Rh","SMILES":"[Rh+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Rh/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"DZXWLEABYUUFII-UHFFFAOYSA-N","Average Mass":400.233,"Monoisotopic Mass":400.03931}
{"CAS":"62899-40-5","Substance Name":"Estromustine","IUPAC Name":"17-Oxoestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate","Molecular Formula":"C23H29Cl2NO3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C23H29Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-20H,2,4,6-13H2,1H3/t18-,19-,20+,23+/m1/s1","InChIKey":"AXWYROHIFVWHMR-UGTOYMOASA-N","Average Mass":438.39,"Monoisotopic Mass":437.15245}
{"CAS":"602-94-8","Substance Name":"Pentafluorobenzoic acid","IUPAC Name":"Pentafluorobenzoic acid","Molecular Formula":"C7HF5O2","SMILES":"OC(=O)C1=C(F)C(F)=C(F)C(F)=C1F","InChI":"InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)","InChIKey":"YZERDTREOUSUHF-UHFFFAOYSA-N","Average Mass":212.075,"Monoisotopic Mass":211.98967}
{"CAS":"100239-45-0","Substance Name":"3beta-Hydroxytibolone","IUPAC Name":"7alpha-Methyl-17alpha-19-norpregn-5(10)-en-20-yne-3beta,17-diol","Molecular Formula":"C21H30O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](O)CC3)C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13-,15+,17-,18+,19-,20+,21+/m1/s1","InChIKey":"YLEUWNOTNJZCBN-XAAPQAIWSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"7784-18-1","Substance Name":"Aluminum fluoride","IUPAC Name":"Aluminium trifluoride","Molecular Formula":"AlF3","SMILES":"[F-].[F-].[F-].[Al+3]","InChI":"InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"KLZUFWVZNOTSEM-UHFFFAOYSA-K","Average Mass":83.97675,"Monoisotopic Mass":83.97675}
{"CAS":"865-36-1","Substance Name":"Methanethial","IUPAC Name":"Methanethione","Molecular Formula":"CH2S","SMILES":"C=S","InChI":"InChI=1S/CH2S/c1-2/h1H2","InChIKey":"DBTDEFJAFBUGPP-UHFFFAOYSA-N","Average Mass":46.09,"Monoisotopic Mass":45.98772}
{"CAS":"25646-77-9","Substance Name":"(4-Ammonio-m-tolyl)ethyl(2-hydroxyethyl)ammonium sulfate (1:1)","IUPAC Name":"Sulfuric acid--2-[(4-amino-3-methylphenyl)(ethyl)amino]ethan-1-ol (1/1)","Molecular Formula":"C11H20N2O5S","SMILES":"OS(O)(=O)=O.CCN(CCO)C1=CC(C)=C(N)C=C1","InChI":"InChI=1S/C11H18N2O.H2O4S/c1-3-13(6-7-14)10-4-5-11(12)9(2)8-10;1-5(2,3)4/h4-5,8,14H,3,6-7,12H2,1-2H3;(H2,1,2,3,4)","InChIKey":"GVEYRUKUJCHJSR-UHFFFAOYSA-N","Average Mass":292.35,"Monoisotopic Mass":292.10929}
{"CAS":"107-91-5","Substance Name":"2-Cyanoacetamide","IUPAC Name":"2-Cyanoacetamide","Molecular Formula":"C3H4N2O","SMILES":"NC(=O)CC#N","InChI":"InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)","InChIKey":"DGJMPUGMZIKDRO-UHFFFAOYSA-N","Average Mass":84.078,"Monoisotopic Mass":84.03236}
{"CAS":"80-50-2","Substance Name":"Anisotropine methylbromide","IUPAC Name":"(1R,3r,5S)-8,8-Dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide","Molecular Formula":"C17H32BrNO2","SMILES":"[Br-].CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C","InChI":"InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+;","InChIKey":"QSFKGMJOKUZAJM-CNKDKAJDSA-M","Average Mass":362.352,"Monoisotopic Mass":361.16164}
{"CAS":"71751-77-4","Substance Name":"Meleagrin","IUPAC Name":"(3E,7aR,12aS)-6-Hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione","Molecular Formula":"C23H23N5O4","SMILES":"CON1C2=CC=CC=C2[C@@]2(C=C(O)C(=O)N3\\C(=C\\C4=CNC=N4)C(=O)N[C@@]123)C(C)(C)C=C","InChI":"InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1","InChIKey":"JTJJJLSLKZFEPJ-ZAYCRUKZSA-N","Average Mass":433.468,"Monoisotopic Mass":433.175}
{"CAS":"NOCAS_1027587","Substance Name":"Streptazolin","Molecular Formula":"C11H13NO3","SMILES":"[H][C@@]12OC(=O)N3CCC=C(\\C(=C/C)[C@@H]1O)[C@@]23[H]","InChI":"InChI=1S/C11H13NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h2,4,8-10,13H,3,5H2,1H3/b6-2+/t8-,9-,10-/m0/s1","InChIKey":"OJIUACOQFBQCDF-LGTNEKLTSA-N","Average Mass":207.229,"Monoisotopic Mass":207.08954}
{"CAS":"28647-38-3","Substance Name":"Diazonium","IUPAC Name":"Diazonium","Molecular Formula":"HN2","SMILES":"N#[NH+]","InChI":"InChI=1S/N2/c1-2/p+1","InChIKey":"IJGRMHOSHXDMSA-UHFFFAOYSA-O","Average Mass":29.021,"Monoisotopic Mass":29.01342}
{"CAS":"61276-17-3","Substance Name":"Acteoside","Molecular Formula":"C29H36O15","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](OCCC3=CC(O)=C(O)C=C3)O[C@H](CO)[C@H]2OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1","InChIKey":"FBSKJMQYURKNSU-ZLSOWSIRSA-N","Average Mass":624.592,"Monoisotopic Mass":624.20542}
{"CAS":"1206799-15-6","Substance Name":"Merestinib","IUPAC Name":"N-(3-Fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide","Molecular Formula":"C30H22F2N6O3","SMILES":"CN1N=CC2=CC(OC3=C(F)C=C(NC(=O)C4=CC=C(C)N(C4=O)C4=CC=C(F)C=C4)C=C3)=C(C=C12)C1=CNN=C1","InChI":"InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)","InChIKey":"QHADVLVFMKEIIP-UHFFFAOYSA-N","Average Mass":552.542,"Monoisotopic Mass":552.17215}
{"CAS":"241479-67-4","Substance Name":"Isavuconazole","IUPAC Name":"4-{2-[(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile","Molecular Formula":"C22H17F2N5OS","SMILES":"C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)C(O)(CN1C=NC=N1)C1=CC(F)=CC=C1F","InChI":"InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1","InChIKey":"DDFOUSQFMYRUQK-RCDICMHDSA-N","Average Mass":437.47,"Monoisotopic Mass":437.11219}
{"CAS":"154071-69-9","Substance Name":"Ornibactin","Molecular Formula":"C28H52N8O13","SMILES":"CCCC(O)CC(=O)N(O)CCC[C@H](N)C(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN(O)C=O)C(=O)NCCCCN","InChI":"InChI=1/C28H52N8O13/c1-2-7-17(39)14-21(40)36(49)13-5-8-18(30)24(42)34-22(23(41)28(46)47)27(45)33-20(15-37)26(44)32-19(9-6-12-35(48)16-38)25(43)31-11-4-3-10-29/h16-20,22-23,37,39,41,48-49H,2-15,29-30H2,1H3,(H,31,43)(H,32,44)(H,33,45)(H,34,42)(H,46,47)/t17?,18-,19-,20-,22+,23+/s2","InChIKey":"ZQCAUNGVEIYRKP-LPRZQSLGNA-N","Average Mass":708.767,"Monoisotopic Mass":708.36538}
{"CAS":"1308-96-9","Substance Name":"Europium oxide (Eu2O3)","IUPAC Name":"Europium(3+) oxide (2/3)","Molecular Formula":"Eu2O3","SMILES":"[O--].[O--].[O--].[Eu+3].[Eu+3]","InChI":"InChI=1S/2Eu.3O/q2*+3;3*-2","InChIKey":"AEBZCFFCDTZXHP-UHFFFAOYSA-N","Average Mass":351.925,"Monoisotopic Mass":353.82722}
{"CAS":"51652-28-9","Substance Name":"Progesterone 3-oxime","Molecular Formula":"C21H31NO2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(CC[C@]12C)=NO","InChI":"InChI=1S/C21H31NO2/c1-13(23)17-6-7-18-16-5-4-14-12-15(22-24)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,24H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"FPSIMALNSFTZTF-LEKSSAKUSA-N","Average Mass":329.484,"Monoisotopic Mass":329.23548}
{"CAS":"505-75-9","Substance Name":"Cicutoxin","IUPAC Name":"(8E,10E,12E,14R)-Heptadeca-8,10,12-triene-4,6-diyne-1,14-diol","Molecular Formula":"C17H22O2","SMILES":"CCC[C@@H](O)\\C=C\\C=C\\C=C\\C#CC#CCCCO","InChI":"InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1","InChIKey":"FQVNSJQTSOVRKZ-JNRDBWBESA-N","Average Mass":258.361,"Monoisotopic Mass":258.16198}
{"CAS":"13465-77-5","Substance Name":"Hexachlorodisilane","IUPAC Name":"Hexachlorodisilane","Molecular Formula":"Cl6Si2","SMILES":"Cl[Si](Cl)(Cl)[Si](Cl)(Cl)Cl","InChI":"InChI=1S/Cl6Si2/c1-7(2,3)8(4,5)6","InChIKey":"LXEXBJXDGVGRAR-UHFFFAOYSA-N","Average Mass":268.87,"Monoisotopic Mass":265.76697}
{"CAS":"1306-19-0","Substance Name":"Cadmium oxide","IUPAC Name":"(Oxido)cadmium","Molecular Formula":"CdO","SMILES":"O=[Cd]","InChI":"InChI=1S/Cd.O","InChIKey":"CXKCTMHTOKXKQT-UHFFFAOYSA-N","Average Mass":128.413,"Monoisotopic Mass":129.89828}
{"CAS":"506-77-4","Substance Name":"Cyanogen chloride","IUPAC Name":"Carbononitridic chloride","Molecular Formula":"CClN","SMILES":"ClC#N","InChI":"InChI=1S/CClN/c2-1-3","InChIKey":"QPJDMGCKMHUXFD-UHFFFAOYSA-N","Average Mass":61.47,"Monoisotopic Mass":60.97193}
{"CAS":"160296-13-9","Substance Name":"2-Butyn-1-yl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate","IUPAC Name":"But-2-yn-1-yl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate","Molecular Formula":"C17H18N2O3S","SMILES":"CC#CCOC(=O)C1=C(C)N=C2SC3=C(CCC(O)C3)C2=C1N","InChI":"InChI=1/C17H18N2O3S/c1-3-4-7-22-17(21)13-9(2)19-16-14(15(13)18)11-6-5-10(20)8-12(11)23-16/h10,20H,5-8H2,1-2H3,(H2,18,19)","InChIKey":"JDTZAGLGBRRCJT-UHFFFAOYSA-N","Average Mass":330.4,"Monoisotopic Mass":330.10381}
{"CAS":"90-94-8","Substance Name":"Bis(4-(dimethylamino)phenyl)methanone","IUPAC Name":"Bis[4-(dimethylamino)phenyl]methanone","Molecular Formula":"C17H20N2O","SMILES":"CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3","InChIKey":"VVBLNCFGVYUYGU-UHFFFAOYSA-N","Average Mass":268.36,"Monoisotopic Mass":268.15756}
{"CAS":"25318-39-2","Substance Name":"Ergostane","IUPAC Name":"(17R)-5alpha-Ergostane","Molecular Formula":"C28H50","SMILES":"[H][C@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C","InChI":"InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1","InChIKey":"WAAWMJYYKITCGF-WTPIMUJOSA-N","Average Mass":386.708,"Monoisotopic Mass":386.39125}
{"CAS":"12098-66-7","Substance Name":"2-{[(1E,3Z,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trien-3-yl]oxy}-1,3,2-dioxaborolane-4,5-dione","IUPAC Name":"2-{[(1E,3Z,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trien-3-yl]oxy}-1,3,2-dioxaborolane-4,5-dione","Molecular Formula":"C23H19BO10","SMILES":"COC1=C(O)C=CC(\\C=C\\C(=O)\\C=C(/OB2OC(=O)C(=O)O2)\\C=C\\C2=CC(OC)=C(O)C=C2)=C1","InChI":"InChI=1S/C23H19BO10/c1-30-20-11-14(5-9-18(20)26)3-7-16(25)13-17(32-24-33-22(28)23(29)34-24)8-4-15-6-10-19(27)21(12-15)31-2/h3-13,26-27H,1-2H3/b7-3+,8-4+,17-13-","InChIKey":"CSMMVHRUFPYHCS-YRLHZMKXSA-N","Average Mass":466.21,"Monoisotopic Mass":466.10713}
{"CAS":"222727-43-7","Substance Name":"Fluciclovine","Molecular Formula":"C5H8FNO2","SMILES":"N[C@]1(C[C@H](F)C1)C(O)=O","InChI":"InChI=1/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/t3-,5-","InChIKey":"NTEDWGYJNHZKQW-IWLYVCSRNA-N","Average Mass":133.122,"Monoisotopic Mass":133.05391}
{"CAS":"1393-48-2","Substance Name":"Thiostrepton","IUPAC Name":"N-{3-[(3-Amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl}-2-[(1R,11Z,15S,18S,25S,26R,40S,46S,53S)-37-[(2S)-butan-2-yl]-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydr\noxyethyl]-31-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[23.2\n3.9.3~29,35~.1~2,5~.1~12,15~.1~19,22~.1~54,57~.0~1,53~.0~32,60~]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazole-4-carboxamide (non-preferred name)","Molecular Formula":"C72H85N19O18S5","SMILES":"[H][C@]12CSC(=N1)\\C(NC(=O)C(NC(=O)C1=CSC(=N1)[C@@]13CCC(=N[C@]1([H])C1=CSC(=N1)[C@@]([H])(NC(=O)C1=CSC(=N1)[C@@]([H])(NC2=O)[C@](C)(O)[C@@H](C)O)[C@@H](C)OC(=O)C1=CC([C@H](C)O)=C2C=CC(NC([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N3)C([H])(O)C2=N1)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)[C@@H](C)O)=C\\C","InChI":"InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39?,45+,47?,48?,49-,51?,52+,53+,71+,72+/m0/s1","InChIKey":"NSFFHOGKXHRQEW-HYHNWAPVSA-N","Average Mass":1664.89,"Monoisotopic Mass":1663.49235}
{"CAS":"84225-95-6","Substance Name":"Raclopride","IUPAC Name":"3,5-Dichloro-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzamide","Molecular Formula":"C15H20Cl2N2O3","SMILES":"CCN1CCC[C@H]1CNC(=O)C1=C(O)C(Cl)=CC(Cl)=C1OC","InChI":"InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1","InChIKey":"WAOQONBSWFLFPE-VIFPVBQESA-N","Average Mass":347.24,"Monoisotopic Mass":346.0851}
{"CAS":"7182-51-6","Substance Name":"Talopram","IUPAC Name":"3-(3,3-Dimethyl-1-phenyl-1,3-dihydro-2-benzofuran-1-yl)-N-methylpropan-1-amine","Molecular Formula":"C20H25NO","SMILES":"CNCCCC1(OC(C)(C)C2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3","InChIKey":"LJBBMCNHIUJBDU-UHFFFAOYSA-N","Average Mass":295.426,"Monoisotopic Mass":295.19361}
{"CAS":"2527-11-9","Substance Name":"9-Bromopregn-4-ene-3,11,20-trione","Molecular Formula":"C21H27BrO3","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC(=O)[C@@]1(Br)[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3/t15-,16+,17+,19-,20+,21+/m1/s1","InChIKey":"NWFOHSCPTMLQIH-GHMDXEKNSA-N","Average Mass":407.348,"Monoisotopic Mass":406.11436}
{"CAS":"54063-52-4","Substance Name":"Pitofenone","IUPAC Name":"Methyl 2-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}benzoate","Molecular Formula":"C22H25NO4","SMILES":"COC(=O)C1=CC=CC=C1C(=O)C1=CC=C(OCCN2CCCCC2)C=C1","InChI":"InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3","InChIKey":"NZHMAQSCHUSSSJ-UHFFFAOYSA-N","Average Mass":367.445,"Monoisotopic Mass":367.17836}
{"CAS":"13967-90-3","Substance Name":"Bromic acid, barium salt (2:1)","IUPAC Name":"Barium dibromate","Molecular Formula":"BaBr2O6","SMILES":"[Ba++].[O-][Br](=O)=O.[O-][Br](=O)=O","InChI":"InChI=1S/Ba.2BrHO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2","InChIKey":"VEASZGAADGZARC-UHFFFAOYSA-L","Average Mass":393.129,"Monoisotopic Mass":391.71141}
{"CAS":"780744-19-6","Substance Name":"(2R)-1-[8-(Trifluoromethyl)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl]-2-propanamine","IUPAC Name":"(2R)-1-[8-(Trifluoromethyl)-2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b']difuran-4-yl]propan-2-amine","Molecular Formula":"C14H16F3NO2","SMILES":"C[C@@H](N)CC1=C2CCOC2=C(C2=C1OCC2)C(F)(F)F","InChI":"InChI=1S/C14H16F3NO2/c1-7(18)6-10-8-2-4-20-13(8)11(14(15,16)17)9-3-5-19-12(9)10/h7H,2-6,18H2,1H3/t7-/m1/s1","InChIKey":"KMWGSFWAZUVTCM-SSDOTTSWSA-N","Average Mass":287.282,"Monoisotopic Mass":287.11331}
{"CAS":"1223403-58-4","Substance Name":"Larotrectinib","IUPAC Name":"(3S)-N-{5-[(2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide","Molecular Formula":"C21H22F2N6O2","SMILES":"O[C@H]1CCN(C1)C(=O)NC1=C2N=C(C=CN2N=C1)N1CCC[C@@H]1C1=C(F)C=CC(F)=C1","InChI":"InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1","InChIKey":"NYNZQNWKBKUAII-KBXCAEBGSA-N","Average Mass":428.444,"Monoisotopic Mass":428.17723}
{"CAS":"94825-57-7","Substance Name":"L-Tyrosyl-D-alanylglycyl-L-phenylalanyl-D-leucine--acetic acid (1/1)","IUPAC Name":"Acetic acid--L-tyrosyl-D-alanylglycyl-L-phenylalanyl-D-leucine (1/1)","Molecular Formula":"C31H43N5O9","SMILES":"CC(O)=O.CC(C)C[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C29H39N5O7.C2H4O2/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20;1-2(3)4/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41);1H3,(H,3,4)/t18-,22+,23+,24-;/m1./s1","InChIKey":"YRZBXSPTRALQEX-IIKZURRYSA-N","Average Mass":629.711,"Monoisotopic Mass":629.30608}
{"CAS":"65372-80-7","Substance Name":"N-(2-Chloromethyl-2-hydroxypropionyl)-3,4,5-trichloroaniline","IUPAC Name":"2-Hydroxy-2-methyl-N-(3,4,5-trichlorophenyl)propanamide","Molecular Formula":"C10H10Cl3NO2","SMILES":"CC(C)(O)C(=O)NC1=CC(Cl)=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C10H10Cl3NO2/c1-10(2,16)9(15)14-5-3-6(11)8(13)7(12)4-5/h3-4,16H,1-2H3,(H,14,15)","InChIKey":"FVEPMRZJQUYLRA-UHFFFAOYSA-N","Average Mass":282.55,"Monoisotopic Mass":280.97771}
{"CAS":"512-16-3","Substance Name":"Cyclohexaneacetic acid, .alpha.-ethyl-1-hydroxy-","IUPAC Name":"2-(1-Hydroxycyclohexyl)butanoic acid","Molecular Formula":"C10H18O3","SMILES":"CCC(C(O)=O)C1(O)CCCCC1","InChI":"InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)","InChIKey":"NIVFTEMPSCMWDE-UHFFFAOYSA-N","Average Mass":186.251,"Monoisotopic Mass":186.12559}
{"CAS":"181213-09-2","Substance Name":"Sodium 2-(nonanoyloxy)benzenesulfonate","IUPAC Name":"Sodium 2-(nonanoyloxy)benzene-1-sulfonate","Molecular Formula":"C15H21NaO5S","SMILES":"[Na+].CCCCCCCCC(=O)OC1=C(C=CC=C1)S([O-])(=O)=O","InChI":"InChI=1S/C15H22O5S.Na/c1-2-3-4-5-6-7-12-15(16)20-13-10-8-9-11-14(13)21(17,18)19;/h8-11H,2-7,12H2,1H3,(H,17,18,19);/q;+1/p-1","InChIKey":"QSKQNALVHFTOQX-UHFFFAOYSA-M","Average Mass":336.38,"Monoisotopic Mass":336.10074}
{"CAS":"62226-74-8","Substance Name":"1-Methyl-4-(phenylmethyl)piperazine","IUPAC Name":"1-Benzyl-4-methylpiperazine","Molecular Formula":"C12H18N2","SMILES":"CN1CCN(CC2=CC=CC=C2)CC1","InChI":"InChI=1S/C12H18N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3","InChIKey":"MLJOKPBESJWYGL-UHFFFAOYSA-N","Average Mass":190.29,"Monoisotopic Mass":190.147}
{"CAS":"21442-01-3","Substance Name":"N-(2-Hydroxypropyl) methacrylamide","IUPAC Name":"N-(2-Hydroxypropyl)-2-methylprop-2-enamide","Molecular Formula":"C7H13NO2","SMILES":"CC(O)CNC(=O)C(C)=C","InChI":"InChI=1/C7H13NO2/c1-5(2)7(10)8-4-6(3)9/h6,9H,1,4H2,2-3H3,(H,8,10)","InChIKey":"OKPYIWASQZGASP-UHFFFAOYSA-N","Average Mass":143.186,"Monoisotopic Mass":143.09463}
{"CAS":"3261-62-9","Substance Name":"p-Methylphenethylamine","IUPAC Name":"2-(4-Methylphenyl)ethan-1-amine","Molecular Formula":"C9H13N","SMILES":"CC1=CC=C(CCN)C=C1","InChI":"InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3","InChIKey":"VKJXAQYPOTYDLO-UHFFFAOYSA-N","Average Mass":135.21,"Monoisotopic Mass":135.1048}
{"CAS":"592-62-1","Substance Name":"Methylazoxymethanol acetate","IUPAC Name":"[(E)-Methyl-ONN-azoxy]methyl acetate","Molecular Formula":"C4H8N2O3","SMILES":"CC(=O)OC\\N=[N+](/C)[O-]","InChI":"InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3/b6-5+","InChIKey":"BELPJCDYWUCHKF-AATRIKPKSA-N","Average Mass":132.119,"Monoisotopic Mass":132.05349}
{"CAS":"1373918-61-6","Substance Name":"4-Methylpentedrone","Molecular Formula":"C13H19NO","SMILES":"CCCC(NC)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C13H19NO/c1-4-5-12(14-3)13(15)11-8-6-10(2)7-9-11/h6-9,12,14H,4-5H2,1-3H3","InChIKey":"AKVKBEDACKJNPO-UHFFFAOYNA-N","Average Mass":205.301,"Monoisotopic Mass":205.14666}
{"CAS":"1801338-23-7","Substance Name":"ADB-FUBICA","Molecular Formula":"C22H24FN3O2","SMILES":"CC(C)(C)[C@@H](NC(=O)C1=CN(CC2=CC=C(F)C=C2)C2=C1C=CC=C2)C(N)=O","InChI":"InChI=1S/C22H24FN3O2/c1-22(2,3)19(20(24)27)25-21(28)17-13-26(18-7-5-4-6-16(17)18)12-14-8-10-15(23)11-9-14/h4-11,13,19H,12H2,1-3H3,(H2,24,27)(H,25,28)/t19-/m0/s1","InChIKey":"QIFOZYUACLDTAJ-IBGZPJMESA-N","Average Mass":381.451,"Monoisotopic Mass":381.18525}
{"CAS":"72522-13-5","Substance Name":"(-)-(1S,6S)-2,3,4,5,6,7-Hexahydro-1,4-dimethyl-1,6-methano-1H-4-benzazonin-10-ol","Molecular Formula":"C15H21NO","SMILES":"[H][C@@]12CC3=C(C=C(O)C=C3)[C@@](C)(C1)CCN(C)C2","InChI":"InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/t11-,15-/m1/s1","InChIKey":"ZOWQTJXNFTWSCS-IAQYHMDHSA-N","Average Mass":231.339,"Monoisotopic Mass":231.16231}
{"CAS":"3194-55-6","Substance Name":"1,2,5,6,9,10-Hexabromocyclododecane","IUPAC Name":"1,2,5,6,9,10-Hexabromocyclododecane","Molecular Formula":"C12H18Br6","SMILES":"BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br","InChI":"InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2","InChIKey":"DEIGXXQKDWULML-UHFFFAOYSA-N","Average Mass":641.7,"Monoisotopic Mass":635.65088}
{"CAS":"NOCAS_862839","Substance Name":"S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan-17-yl} butanethioate","IUPAC Name":"S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} butane\nthioate (non-preferred name)","Molecular Formula":"C25H42N7O17P3S","SMILES":"CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)","InChIKey":"CRFNGMNYKDXRTN-UHFFFAOYSA-N","Average Mass":837.62,"Monoisotopic Mass":837.15707}
{"CAS":"359-06-8","Substance Name":"Fluoroacetyl chloride","IUPAC Name":"Fluoroacetyl chloride","Molecular Formula":"C2H2ClFO","SMILES":"FCC(Cl)=O","InChI":"InChI=1S/C2H2ClFO/c3-2(5)1-4/h1H2","InChIKey":"ZBHDTYQJAQDBIH-UHFFFAOYSA-N","Average Mass":96.49,"Monoisotopic Mass":95.97782}
{"CAS":"3633-92-9","Substance Name":"Deacetylvindoline","Molecular Formula":"C23H30N2O5","SMILES":"[H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C=C4)N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)OC","InChI":"InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1","InChIKey":"ZDKMPOJNYNVYLA-PEGGBQQISA-N","Average Mass":414.502,"Monoisotopic Mass":414.21547}
{"CAS":"34020-07-0","Substance Name":"Vinorine","Molecular Formula":"C21H22N2O2","SMILES":"[H][C@]12CC34[C@H](OC(C)=O)C1C1C[C@]([H])(N2C\\C1=C\\C)C3=NC1=CC=CC=C41","InChI":"InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13?,16-,17-,18?,20+,21?/m0/s1","InChIKey":"CLDVMRAEPFQOSD-SZBATKQJSA-N","Average Mass":334.419,"Monoisotopic Mass":334.16813}
{"CAS":"24143-17-7","Substance Name":"Oxazolam","IUPAC Name":"(2R,11bS)-10-Chloro-2-methyl-11b-phenyl-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one","Molecular Formula":"C18H17ClN2O2","SMILES":"C[C@@H]1CN2CC(=O)NC3=C(C=C(Cl)C=C3)[C@@]2(O1)C1=CC=CC=C1","InChI":"InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1","InChIKey":"VCCZBYPHZRWKFY-XIKOKIGWSA-N","Average Mass":328.8,"Monoisotopic Mass":328.09785}
{"CAS":"2598093","Substance Name":"Phosphatase"}
{"CAS":"83947-94-8","Substance Name":"Pyr1","Molecular Formula":"C24H18N2O3","SMILES":"CC1=C2C=CNC(=O)C2=C(C)C2=C1NC1=C2C=C(OC(=O)C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C24H18N2O3/c1-13-17-10-11-25-23(27)21(17)14(2)20-18-12-16(8-9-19(18)26-22(13)20)29-24(28)15-6-4-3-5-7-15/h3-12,26H,1-2H3,(H,25,27)","InChIKey":"BPGBAEXPBQHBSV-UHFFFAOYSA-N","Average Mass":382.419,"Monoisotopic Mass":382.13174}
{"CAS":"173327-15-6","Substance Name":"(6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid","IUPAC Name":"4alpha-Methyl-3,7,11-trioxo-5alpha-ergosta-8,24(28)-dien-26-oic acid","Molecular Formula":"C29H40O5","SMILES":"C[C@H](CCC(=C)C(C)C(O)=O)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O","InChI":"InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,28+,29-/m1/s1","InChIKey":"DVORYMAGXQGBQK-QCMFUGJUSA-N","Average Mass":468.634,"Monoisotopic Mass":468.28757}
{"CAS":"93-09-4","Substance Name":"2-Naphthalenecarboxylic acid","IUPAC Name":"Naphthalene-2-carboxylic acid","Molecular Formula":"C11H8O2","SMILES":"OC(=O)C1=CC=C2C=CC=CC2=C1","InChI":"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","InChIKey":"UOBYKYZJUGYBDK-UHFFFAOYSA-N","Average Mass":172.183,"Monoisotopic Mass":172.05243}
{"CAS":"178979-85-6","Substance Name":"Capravirine","IUPAC Name":"{5-[(3,5-Dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-[(pyridin-4-yl)methyl]-1H-imidazol-2-yl}methyl carbamate","Molecular Formula":"C20H20Cl2N4O2S","SMILES":"CC(C)C1=C(SC2=CC(Cl)=CC(Cl)=C2)N(CC2=CC=NC=C2)C(COC(N)=O)=N1","InChI":"InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)","InChIKey":"YQXCVAGCMNFUMQ-UHFFFAOYSA-N","Average Mass":451.37,"Monoisotopic Mass":450.0684}
{"CAS":"6754-13-8","Substance Name":"Helenalin","IUPAC Name":"(3aS,4S,4aR,7aR,8R,9aR)-4-Hydroxy-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione","Molecular Formula":"C15H18O4","SMILES":"C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O","InChI":"InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1","InChIKey":"ZVLOPMNVFLSSAA-XEPQRQSNSA-N","Average Mass":262.305,"Monoisotopic Mass":262.12051}
{"CAS":"6466-74-6","Substance Name":"Lactucopicrin","IUPAC Name":"[(3aR,4S,9aS,9bR)-4-Hydroxy-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methyl (4-hydroxyphenyl)acetate","Molecular Formula":"C23H22O7","SMILES":"[H][C@@]12[C@@H](O)CC(C)=C3C(=O)C=C(COC(=O)CC4=CC=C(O)C=C4)[C@]3([H])[C@@]1([H])OC(=O)C2=C","InChI":"InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3/t16-,20+,21-,22-/m0/s1","InChIKey":"QCDLLIUTDGNCPO-AEMJNJESSA-N","Average Mass":410.422,"Monoisotopic Mass":410.13655}
{"CAS":"2609-46-3","Substance Name":"Amiloride","IUPAC Name":"3,5-Diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide","Molecular Formula":"C6H8ClN7O","SMILES":"NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N","InChI":"InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)","InChIKey":"XSDQTOBWRPYKKA-UHFFFAOYSA-N","Average Mass":229.63,"Monoisotopic Mass":229.04789}
{"CAS":"60282-87-3","Substance Name":"Gestodene","IUPAC Name":"(1R,3aS,3bR,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-1-hydroxy-1,3a,3b,4,5,8,9,9a,9b,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C21H26O2","SMILES":"CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C","InChI":"InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1","InChIKey":"SIGSPDASOTUPFS-XUDSTZEESA-N","Average Mass":310.437,"Monoisotopic Mass":310.19328}
{"CAS":"149649-22-9","Substance Name":"Nafadotride","IUPAC Name":"N-[(1-Butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide","Molecular Formula":"C22H27N3O2","SMILES":"CCCCN1CCCC1CNC(=O)C1=C(OC)C2=CC=CC=C2C(=C1)C#N","InChI":"InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)","InChIKey":"IDZASIQMRGPBCQ-UHFFFAOYSA-N","Average Mass":365.477,"Monoisotopic Mass":365.21033}
{"CAS":"54635-62-0","Substance Name":"5-Chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole","IUPAC Name":"5-Chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole","Molecular Formula":"C14H15ClN2","SMILES":"CC1=C(C2=C(N1)C=CC(Cl)=C2)C1=CCNCC1","InChI":"InChI=1S/C14H15ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3","InChIKey":"BPPGPYJBCVXILI-UHFFFAOYSA-N","Average Mass":246.74,"Monoisotopic Mass":246.09238}
{"CAS":"597-31-9","Substance Name":"Propanal, 3-hydroxy-2,2-dimethyl-","IUPAC Name":"3-Hydroxy-2,2-dimethylpropanal","Molecular Formula":"C5H10O2","SMILES":"CC(C)(CO)C=O","InChI":"InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3","InChIKey":"JJMOMMLADQPZNY-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"13718-50-8","Substance Name":"Barium iodide (BaI2)","IUPAC Name":"Barium diiodide","Molecular Formula":"BaI2","SMILES":"[I-].[I-].[Ba++]","InChI":"InChI=1S/Ba.2HI/h;2*1H/q+2;;/p-2","InChIKey":"SGUXGJPBTNFBAD-UHFFFAOYSA-L","Average Mass":391.136,"Monoisotopic Mass":391.71419}
{"CAS":"1841-19-6","Substance Name":"Fluspirilene","IUPAC Name":"8-[4,4-Bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one","Molecular Formula":"C29H31F2N3O","SMILES":"FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)","InChIKey":"QOYHHIBFXOOADH-UHFFFAOYSA-N","Average Mass":475.584,"Monoisotopic Mass":475.24352}
{"CAS":"28343-22-8","Substance Name":"4-Ethenyl-2,6-dimethoxyphenol","IUPAC Name":"4-Ethenyl-2,6-dimethoxyphenol","Molecular Formula":"C10H12O3","SMILES":"COC1=CC(C=C)=CC(OC)=C1O","InChI":"InChI=1S/C10H12O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h4-6,11H,1H2,2-3H3","InChIKey":"QHJGZUSJKGVMTF-UHFFFAOYSA-N","Average Mass":180.203,"Monoisotopic Mass":180.07864}
{"CAS":"569-77-7","Substance Name":"Purpurogallin","IUPAC Name":"2,3,4,5-Tetrahydroxy-6H-benzo[7]annulen-6-one","Molecular Formula":"C11H8O5","SMILES":"OC1=CC2=CC=CC(=O)C(O)=C2C(O)=C1O","InChI":"InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)","InChIKey":"WDGFFVCWBZVLCE-UHFFFAOYSA-N","Average Mass":220.18,"Monoisotopic Mass":220.03717}
{"CAS":"73-48-3","Substance Name":"Bendroflumethiazide","IUPAC Name":"3-Benzyl-1,1-dioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C15H14F3N3O4S2","SMILES":"NS(=O)(=O)C1=C(C=C2NC(CC3=CC=CC=C3)NS(=O)(=O)C2=C1)C(F)(F)F","InChI":"InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)","InChIKey":"HDWIHXWEUNVBIY-UHFFFAOYSA-N","Average Mass":421.41,"Monoisotopic Mass":421.03778}
{"CAS":"17109-49-8","Substance Name":"Edifenphos","IUPAC Name":"O-Ethyl S,S-diphenyl phosphorodithioate","Molecular Formula":"C14H15O2PS2","SMILES":"CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1","InChI":"InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3","InChIKey":"AWZOLILCOUMRDG-UHFFFAOYSA-N","Average Mass":310.37,"Monoisotopic Mass":310.02511}
{"CAS":"39512-51-1","Substance Name":"ortho-Methylphenylpiperazine","IUPAC Name":"1-(2-Methylphenyl)piperazine","Molecular Formula":"C11H16N2","SMILES":"CC1=CC=CC=C1N1CCNCC1","InChI":"InChI=1S/C11H16N2/c1-10-4-2-3-5-11(10)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3","InChIKey":"WICKLEOONJPMEQ-UHFFFAOYSA-N","Average Mass":176.263,"Monoisotopic Mass":176.13135}
{"CAS":"1224728-50-0","Substance Name":"(3R)-3-Methyl-D-ornithine","Molecular Formula":"C6H14N2O2","SMILES":"C[C@H](CCN)[C@@H](N)C(O)=O","InChI":"InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1","InChIKey":"HYUPFEBCCJWDJX-RFZPGFLSSA-N","Average Mass":146.19,"Monoisotopic Mass":146.10553}
{"CAS":"120444-71-5","Substance Name":"Deramciclane","IUPAC Name":"N,N-Dimethyl-2-{[(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-yl]oxy}ethan-1-amine","Molecular Formula":"C20H31NO","SMILES":"CN(C)CCO[C@@]1(C[C@H]2CC[C@]1(C)C2(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1","InChIKey":"QOBGWWQAMAPULA-RLLQIKCJSA-N","Average Mass":301.474,"Monoisotopic Mass":301.24057}
{"CAS":"7446-08-4","Substance Name":"Selenium dioxide","IUPAC Name":"Dioxo-lambda~4~-selane","Molecular Formula":"O2Se","SMILES":"O=[Se]=O","InChI":"InChI=1S/O2Se/c1-3-2","InChIKey":"JPJALAQPGMAKDF-UHFFFAOYSA-N","Average Mass":110.969,"Monoisotopic Mass":111.90635}
{"CAS":"14325-24-7","Substance Name":"Phthalocyanine manganese(II) salt","IUPAC Name":"Manganese(2+) phthalocyanine-29,31-diide","Molecular Formula":"C32H16MnN8","SMILES":"[Mn++].[N-]1\\C2=N/C3=N/C(=N\\C4=C5C=CC=CC5=C([N-]4)\\N=C4/N=C(/N=C1/C1=C2C=CC=C1)C1=C4C=CC=C1)/C1=C3C=CC=C1","InChI":"InChI=1S/C32H16N8.Mn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2","InChIKey":"ICIFYHOILPYQKB-UHFFFAOYSA-N","Average Mass":567.474,"Monoisotopic Mass":567.08784}
{"CAS":"22934-74-3","Substance Name":"Nothoapiole","IUPAC Name":"4,5,7-Trimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole","Molecular Formula":"C13H16O5","SMILES":"COC1=C2OCOC2=C(OC)C(OC)=C1CC=C","InChI":"InChI=1S/C13H16O5/c1-5-6-8-9(14-2)11(16-4)13-12(10(8)15-3)17-7-18-13/h5H,1,6-7H2,2-4H3","InChIKey":"IWGPXDGGZYMDJF-UHFFFAOYSA-N","Average Mass":252.266,"Monoisotopic Mass":252.09977}
{"CAS":"4363-38-6","Substance Name":"Ethene-1,2-dione","IUPAC Name":"Ethene-1,2-dione","Molecular Formula":"C2O2","SMILES":"O=C=C=O","InChI":"InChI=1S/C2O2/c3-1-2-4","InChIKey":"FONOSWYYBCBQGN-UHFFFAOYSA-N","Average Mass":56.02,"Monoisotopic Mass":55.98983}
{"CAS":"20905-74-2","Substance Name":"Cyanin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyran-1-ium-5-yl beta-D-glucopyranoside","Molecular Formula":"C27H31O16","SMILES":"OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1","InChIKey":"RDFLLVCQYHQOBU-ZOTFFYTFSA-O","Average Mass":611.528,"Monoisotopic Mass":611.16066}
{"CAS":"30652-11-0","Substance Name":"Deferiprone","IUPAC Name":"3-Hydroxy-1,2-dimethylpyridin-4(1H)-one","Molecular Formula":"C7H9NO2","SMILES":"CN1C=CC(=O)C(O)=C1C","InChI":"InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3","InChIKey":"TZXKOCQBRNJULO-UHFFFAOYSA-N","Average Mass":139.154,"Monoisotopic Mass":139.06333}
{"CAS":"362483-06-5","Substance Name":"4-Methyl-alpha-methylene-5-oxo-3-cyclohexene-1-acetic acid","IUPAC Name":"2-(4-Methyl-5-oxocyclohex-3-en-1-yl)prop-2-enoic acid","Molecular Formula":"C10H12O3","SMILES":"CC1=CCC(CC1=O)C(=C)C(O)=O","InChI":"InChI=1/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,8H,2,4-5H2,1H3,(H,12,13)","InChIKey":"BPJKNHQCPHBIAR-UHFFFAOYSA-N","Average Mass":180.203,"Monoisotopic Mass":180.07864}
{"CAS":"11100-25-7","Substance Name":"Fumitremorgin"}
{"CAS":"6358-30-1","Substance Name":"8,18-Dichloro-5,15-diethyl-5,15-dihydrodiindolo[3,2-b:3′,2′-m]triphenodioxazine","IUPAC Name":"8,18-Dichloro-5,15-diethyl-5,15-dihydrocarbazolo[3',2':5,6][1,4]oxazino[2,3-b]indolo[2,3-i]phenoxazine","Molecular Formula":"C34H22Cl2N4O2","SMILES":"CCN1C2=CC=CC=C2C2=CC3=C(OC4=C(Cl)C5=NC6=CC7=C(C=C6OC5=C(Cl)C4=N3)N(CC)C3=CC=CC=C73)C=C12","InChI":"InChI=1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-21-27(15-25(19)39)41-33-29(35)32-34(30(36)31(33)37-21)42-28-16-26-20(14-22(28)38-32)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3","InChIKey":"CGLVZFOCZLHKOH-UHFFFAOYSA-N","Average Mass":589.48,"Monoisotopic Mass":588.11198}
{"CAS":"178433-03-9","Substance Name":"O-(2-[18F]Fluoroethyl)-L-tyrosine","Molecular Formula":"C11H14[18F]NO3","SMILES":"N[C@@H](CC1=CC=C(OCC[18F])C=C1)C(O)=O","InChI":"InChI=1S/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1/i12-1","InChIKey":"QZZYPHBVOQMBAT-LRAGLOQXSA-N","Average Mass":226.238,"Monoisotopic Mass":226.09831}
{"CAS":"13464-58-9","Substance Name":"Arsenous acid","IUPAC Name":"Arsorous acid","Molecular Formula":"AsH3O3","SMILES":"O[As](O)O","InChI":"InChI=1S/AsH3O3/c2-1(3)4/h2-4H","InChIKey":"GCPXMJHSNVMWNM-UHFFFAOYSA-N","Average Mass":125.943,"Monoisotopic Mass":125.92981}
{"CAS":"3271-79-2","Substance Name":"Salutaridinol","IUPAC Name":"3,6-Dimethoxy-17-methyl-9alpha,13alpha-5,6,8,14-tetradehydromorphinan-4,7alpha-diol","Molecular Formula":"C19H23NO4","SMILES":"COC1=C[C@@]23CCN(C)[C@@H](CC4=C2C(O)=C(OC)C=C4)C3=C[C@@H]1O","InChI":"InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14-,19-/m0/s1","InChIKey":"LLSADFZHWMEBHH-NJSLBKSFSA-N","Average Mass":329.396,"Monoisotopic Mass":329.16271}
{"CAS":"628-13-7","Substance Name":"Pyridine hydrochloride","IUPAC Name":"Pyridine--hydrogen chloride (1/1)","Molecular Formula":"C5H6ClN","SMILES":"Cl.C1=CC=NC=C1","InChI":"InChI=1S/C5H5N.ClH/c1-2-4-6-5-3-1;/h1-5H;1H","InChIKey":"AOJFQRQNPXYVLM-UHFFFAOYSA-N","Average Mass":115.56,"Monoisotopic Mass":115.01888}
{"CAS":"77779-36-3","Substance Name":"2-(4-Chlorophenyl)-2,5-dihydropyrazolo(4,3-c)quinoline-3(3H)-one","IUPAC Name":"2-(4-Chlorophenyl)-2,5-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one","Molecular Formula":"C16H10ClN3O","SMILES":"ClC1=CC=C(C=C1)N1N=C2C(=CNC3=CC=CC=C23)C1=O","InChI":"InChI=1S/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h1-9,18H","InChIKey":"CQINXWYVIOMBEI-UHFFFAOYSA-N","Average Mass":295.73,"Monoisotopic Mass":295.05124}
{"CAS":"1610833-03-8","Substance Name":"Burosumab"}
{"CAS":"1312547-19-5","Substance Name":"Samatasvir","IUPAC Name":"Methyl {(1R)-2-[(2S)-2-{5-[4-(6-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-benzimidazol-6-yl}thieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-\n2-oxo-1-phenylethyl}carbamate","Molecular Formula":"C47H48N8O6S2","SMILES":"COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC2=C(N1)C=C(C=C2)C1=CSC2=C1SC=C2C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC)C1=CC=CC=C1","InChI":"InChI=1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1","InChIKey":"ATOLIHZIXHZSBA-BTSKBWHGSA-N","Average Mass":885.07,"Monoisotopic Mass":884.31382}
{"CAS":"205-12-9","Substance Name":"7H-Benzo[c]fluorene","IUPAC Name":"7H-Benzo[c]fluorene","Molecular Formula":"C17H12","SMILES":"C1C2=C(C=CC=C2)C2=C1C=CC1=CC=CC=C21","InChI":"InChI=1S/C17H12/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15/h1-10H,11H2","InChIKey":"FRIJWEQBTIZQMD-UHFFFAOYSA-N","Average Mass":216.283,"Monoisotopic Mass":216.0939}
{"CAS":"122-32-7","Substance Name":"Glyceryl trioleate","IUPAC Name":"Propane-1,2,3-triyl (9Z,9'Z,9''Z)tri-octadec-9-enoate","Molecular Formula":"C57H104O6","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC","InChI":"InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-","InChIKey":"PHYFQTYBJUILEZ-IUPFWZBJSA-N","Average Mass":885.453,"Monoisotopic Mass":884.78329}
{"CAS":"5329-14-6","Substance Name":"Sulfamic acid","IUPAC Name":"Sulfamic acid","Molecular Formula":"H3NO3S","SMILES":"NS(O)(=O)=O","InChI":"InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)","InChIKey":"IIACRCGMVDHOTQ-UHFFFAOYSA-N","Average Mass":97.09,"Monoisotopic Mass":96.98336}
{"CAS":"16680-47-0","Substance Name":"Sodium equilin 3-monosulfate","IUPAC Name":"Sodium 17-oxoestra-1(10),2,4,7-tetraen-3-yl sulfate","Molecular Formula":"C18H19NaO5S","SMILES":"[Na+].[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS([O-])(=O)=O)C=C3CC=C21","InChI":"InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1","InChIKey":"QTTMOCOWZLSYSV-QWAPEVOJSA-M","Average Mass":370.39,"Monoisotopic Mass":370.08509}
{"CAS":"NOCAS_1337145","Substance Name":"Ethyl 3-[5-(2-ethoxycarbonyl-1-methylvinyloxy)-1-methyl-1H-indol-3-yl]but-2-enoate","Molecular Formula":"C21H25NO5","SMILES":"CCOC(=O)C=C(C)OC1=CC=C2N(C)C=C(C(C)=CC(=O)OCC)C2=C1","InChI":"InChI=1S/C21H25NO5/c1-6-25-20(23)10-14(3)18-13-22(5)19-9-8-16(12-17(18)19)27-15(4)11-21(24)26-7-2/h8-13H,6-7H2,1-5H3","InChIKey":"VFEAHZYKQWLUSD-UHFFFAOYSA-N","Average Mass":371.433,"Monoisotopic Mass":371.17327}
{"CAS":"537-55-3","Substance Name":"N-Acetyl-L-tyrosine","IUPAC Name":"N-Acetyl-L-tyrosine","Molecular Formula":"C11H13NO4","SMILES":"CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","InChIKey":"CAHKINHBCWCHCF-JTQLQIEISA-N","Average Mass":223.228,"Monoisotopic Mass":223.08446}
{"CAS":"117976-89-3","Substance Name":"Rabeprazole","IUPAC Name":"2-{[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl}-1H-benzimidazole","Molecular Formula":"C18H21N3O3S","SMILES":"COCCCOC1=CC=NC(CS(=O)C2=NC3=C(N2)C=CC=C3)=C1C","InChI":"InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)","InChIKey":"YREYEVIYCVEVJK-UHFFFAOYSA-N","Average Mass":359.44,"Monoisotopic Mass":359.13036}
{"CAS":"497839-62-0","Substance Name":"6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine","IUPAC Name":"6-{4-[(4-Ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine","Molecular Formula":"C27H32N6","SMILES":"CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N2)N=CN=C3N[C@H](C)C2=CC=CC=C2)CC1","InChI":"InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1","InChIKey":"OONFNUWBHFSNBT-HXUWFJFHSA-N","Average Mass":440.595,"Monoisotopic Mass":440.26884}
{"CAS":"10025-66-8","Substance Name":"Radium chloride","IUPAC Name":"Radium dichloride","Molecular Formula":"Cl2Ra","SMILES":"Cl[Ra]Cl","InChI":"InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2","InChIKey":"RWRDJVNMSZYMDV-UHFFFAOYSA-L","Average Mass":296.9,"Monoisotopic Mass":295.938}
{"CAS":"32953-89-2","Substance Name":"Rimiterol","IUPAC Name":"4-{Hydroxy[(2R)-piperidin-2-yl]methyl}benzene-1,2-diol ","Molecular Formula":"C12H17NO3","SMILES":"O[C@H]([C@H]1CCCCN1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9-,12+/m1/s1","InChIKey":"IYMMESGOJVNCKV-SKDRFNHKSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"1344-96-3","Substance Name":"Calcium silicate hydrate"}
{"CAS":"83-73-8","Substance Name":"Iodoquinol","IUPAC Name":"5,7-Diiodoquinolin-8-ol","Molecular Formula":"C9H5I2NO","SMILES":"OC1=C2N=CC=CC2=C(I)C=C1I","InChI":"InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","InChIKey":"UXZFQZANDVDGMM-UHFFFAOYSA-N","Average Mass":396.954,"Monoisotopic Mass":396.84605}
{"CAS":"274693-27-5","Substance Name":"Ticagrelor","IUPAC Name":"(1S,2S,3R,5S)-3-[7-{[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol","Molecular Formula":"C23H28F2N6O4S","SMILES":"CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=N1","InChI":"InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1","InChIKey":"OEKWJQXRCDYSHL-FNOIDJSQSA-N","Average Mass":522.57,"Monoisotopic Mass":522.18608}
{"CAS":"88-30-2","Substance Name":"3-(Trifluoromethyl)-4-nitrophenol","IUPAC Name":"4-Nitro-3-(trifluoromethyl)phenol","Molecular Formula":"C7H4F3NO3","SMILES":"OC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F","InChI":"InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H","InChIKey":"ZEFMBAFMCSYJOO-UHFFFAOYSA-N","Average Mass":207.108,"Monoisotopic Mass":207.01433}
{"CAS":"14051-33-3","Substance Name":"Benzetimide","IUPAC Name":"1'-Benzyl-3-phenyl[3,4'-bipiperidine]-2,6-dione","Molecular Formula":"C23H26N2O2","SMILES":"O=C1CCC(C2CCN(CC3=CC=CC=C3)CC2)(C(=O)N1)C1=CC=CC=C1","InChI":"InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)","InChIKey":"LQQIVYSCPWCSSD-UHFFFAOYSA-N","Average Mass":362.473,"Monoisotopic Mass":362.19943}
{"CAS":"565-63-9","Substance Name":"2-Methylisocrotonic acid","IUPAC Name":"(2Z)-2-Methylbut-2-enoic acid","Molecular Formula":"C5H8O2","SMILES":"C\\C=C(\\C)C(O)=O","InChI":"InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-","InChIKey":"UIERETOOQGIECD-ARJAWSKDSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"107-64-2","Substance Name":"Dimethyldioctadecylammonium chloride","IUPAC Name":"N,N-Dimethyl-N-octadecyloctadecan-1-aminium chloride","Molecular Formula":"C38H80ClN","SMILES":"[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C38H80N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1","InChIKey":"REZZEXDLIUJMMS-UHFFFAOYSA-M","Average Mass":586.52,"Monoisotopic Mass":585.59793}
{"CAS":"33320-16-0","Substance Name":"Methyl aminolevulinate","IUPAC Name":"Methyl 5-amino-4-oxopentanoate","Molecular Formula":"C6H11NO3","SMILES":"COC(=O)CCC(=O)CN","InChI":"InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3","InChIKey":"YUUAYBAIHCDHHD-UHFFFAOYSA-N","Average Mass":145.158,"Monoisotopic Mass":145.07389}
{"CAS":"21738-25-0","Substance Name":"VE (nerve agent)","IUPAC Name":"S-[2-(Diethylamino)ethyl] O-ethyl ethylphosphonothioate","Molecular Formula":"C10H24NO2PS","SMILES":"CCOP(=O)(CC)SCCN(CC)CC","InChI":"InChI=1S/C10H24NO2PS/c1-5-11(6-2)9-10-15-14(12,8-4)13-7-3/h5-10H2,1-4H3","InChIKey":"QXRUNSUMQBTCQS-UHFFFAOYSA-N","Average Mass":253.34,"Monoisotopic Mass":253.12654}
{"CAS":"33780-46-0","Substance Name":"8-Azabicyclo[3.2.1]octane-2,3-diol, 8-methyl-, 2-acetate 3-benzoate, (exo,exo)-(+/-)-","IUPAC Name":"(1S,2S,3R,5R)-2-(Acetyloxy)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate","Molecular Formula":"C17H21NO4","SMILES":"CN1[C@@H]2CC[C@H]1[C@H](OC(C)=O)[C@@H](C2)OC(=O)C1=CC=CC=C1","InChI":"InChI=1/C17H21NO4/c1-11(19)21-16-14-9-8-13(18(14)2)10-15(16)22-17(20)12-6-4-3-5-7-12/h3-7,13-16H,8-10H2,1-2H3/t13-,14+,15-,16+/s2","InChIKey":"QAVJUWLVUKNZFV-LJHOVEDRNA-N","Average Mass":303.358,"Monoisotopic Mass":303.14706}
{"CAS":"1597-82-6","Substance Name":"Paramethasone acetate","IUPAC Name":"6alpha-Fluoro-11,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate","Molecular Formula":"C24H31FO6","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O","InChI":"InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1","InChIKey":"HYRKAAMZBDSJFJ-LFDBJOOHSA-N","Average Mass":434.504,"Monoisotopic Mass":434.21047}
{"CAS":"6189-00-0","Substance Name":"Perfluorotriethylcarbinol","IUPAC Name":"1,1,1,2,2,4,4,5,5,5-Decafluoro-3-(pentafluoroethyl)pentan-3-ol","Molecular Formula":"C7HF15O","SMILES":"OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C7HF15O/c8-2(9,5(14,15)16)1(23,3(10,11)6(17,18)19)4(12,13)7(20,21)22/h23H","InChIKey":"XPKCRLYGJRILBY-UHFFFAOYSA-N","Average Mass":386.06,"Monoisotopic Mass":385.97879}
{"CAS":"297-78-9","Substance Name":"Isobenzan","IUPAC Name":"1,3,4,5,6,7,8,8-Octachloro-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzofuran","Molecular Formula":"C9H4Cl8O","SMILES":"ClC1OC(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl","InChI":"InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H","InChIKey":"LRWHHSXTGZSMSN-UHFFFAOYSA-N","Average Mass":411.73,"Monoisotopic Mass":407.77704}
{"CAS":"16048-89-8","Substance Name":"3-Isopropylmalic acid","IUPAC Name":"2-Hydroxy-3-(propan-2-yl)butanedioic acid","Molecular Formula":"C7H12O5","SMILES":"CC(C)C(C(O)C(O)=O)C(O)=O","InChI":"InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)","InChIKey":"RNQHMTFBUSSBJQ-UHFFFAOYSA-N","Average Mass":176.168,"Monoisotopic Mass":176.06847}
{"CAS":"65-71-4","Substance Name":"Thymine","IUPAC Name":"5-Methylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C5H6N2O2","SMILES":"CC1=CNC(=O)NC1=O","InChI":"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","InChIKey":"RWQNBRDOKXIBIV-UHFFFAOYSA-N","Average Mass":126.115,"Monoisotopic Mass":126.04293}
{"CAS":"102185-37-5","Substance Name":"S-Benzoate coenzyme A trilithium salt","Molecular Formula":"C28H37Li3N7O17P3S","SMILES":"[Li+].[Li+].[Li+].CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)([O-])=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C28H40N7O17P3S.3Li/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;;;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);;;/q;3*+1/p-3/t17-,20-,21-,22+,26-;;;/m1.../s1","InChIKey":"KIGJHLUVSFPNCQ-GHKZVKPSSA-K","Average Mass":889.44,"Monoisotopic Mass":889.16596}
{"CAS":"35080-11-6","Substance Name":"N-Propylajmaline","IUPAC Name":"(4R,17R)-17,21alpha-Dihydroxy-4-propylajmalan-4-ium","Molecular Formula":"C23H33N2O2","SMILES":"[H][C@]12CC34[C@H](O)C1C1C[C@@]([H])([C@]3([H])N(C)C3=CC=CC=C43)[N@]2(CCC)[C@H](O)[C@H]1CC","InChI":"InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/t13-,14?,17-,18-,19?,20-,21+,22+,23?/m0/s1","InChIKey":"PCYCMNAACHXSJR-PFABAOLTSA-N","Average Mass":369.529,"Monoisotopic Mass":369.2542}
{"CAS":"134-81-6","Substance Name":"1,2-Diphenylethanedione","IUPAC Name":"Diphenylethane-1,2-dione","Molecular Formula":"C14H10O2","SMILES":"O=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H","InChIKey":"WURBFLDFSFBTLW-UHFFFAOYSA-N","Average Mass":210.232,"Monoisotopic Mass":210.06808}
{"CAS":"17274-65-6","Substance Name":"5-Bromo-N,N-dimethyltryptamine","IUPAC Name":"2-(5-Bromo-1H-indol-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C12H15BrN2","SMILES":"CN(C)CCC1=CNC2=C1C=C(Br)C=C2","InChI":"InChI=1S/C12H15BrN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3","InChIKey":"ATEYZYQLBQUZJE-UHFFFAOYSA-N","Average Mass":267.17,"Monoisotopic Mass":266.04186}
{"CAS":"151803-45-1","Substance Name":"Eupenifeldin","Molecular Formula":"C33H40O7","SMILES":"[H][C@@]12CC3=C(O[C@@]1(C)C\\C=C\\C(C)(C)C[C@]1([H])CC4=C(O[C@]1(C)[C@@H](O)C2)C=C(O)C(=O)C=C4C)C=C(O)C(=O)C=C3C","InChI":"InChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7+/t20-,21-,30-,32-,33-/m0/s1","InChIKey":"BWTQHPFSWXJOGP-YLLNCWMYSA-N","Average Mass":548.676,"Monoisotopic Mass":548.2774}
{"CAS":"7791-12-0","Substance Name":"Thallium chloride","IUPAC Name":"Thallium(1+) chloride","Molecular Formula":"ClTl","SMILES":"[Cl-].[Tl+]","InChI":"InChI=1S/ClH.Tl/h1H;/q;+1/p-1","InChIKey":"GBECUEIQVRDUKB-UHFFFAOYSA-M","Average Mass":239.83,"Monoisotopic Mass":239.94328}
{"CAS":"7440-66-6","Substance Name":"Zinc","IUPAC Name":"Zinc","Molecular Formula":"Zn","SMILES":"[Zn]","InChI":"InChI=1S/Zn","InChIKey":"HCHKCACWOHOZIP-UHFFFAOYSA-N","Average Mass":65.38,"Monoisotopic Mass":63.92914}
{"CAS":"9003-07-0","Substance Name":"Polypropylene"}
{"CAS":"16506-82-4","Substance Name":"Androst-16-ene","IUPAC Name":"Androst-16-ene","Molecular Formula":"C19H30","SMILES":"[H][C@@]12CC=C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])CCCC[C@]12C","InChI":"InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1","InChIKey":"NXQOQNROJJFYCJ-FZFXZXLVSA-N","Average Mass":258.449,"Monoisotopic Mass":258.23475}
{"CAS":"12007-41-9","Substance Name":"Boron lithium oxide (B3LiO5)","IUPAC Name":"Boron lithium oxide (3/1/5)","Molecular Formula":"B6Li2O10","SMILES":"[Li+].[Li+].[B+3].[B+3].[B+3].[B+3].[B+3].[B+3].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--]","InChI":"InChI=1S/6B.2Li.10O/q6*+3;2*+1;10*-2","InChIKey":"KGZOQWQPIXSWGG-UHFFFAOYSA-N","Average Mass":238.73,"Monoisotopic Mass":240.03698}
{"CAS":"13598-33-9","Substance Name":"Strontium hydride (SrH2)","IUPAC Name":"Strontium dihydride","Molecular Formula":"H2Sr","SMILES":"[H][Sr][H]","InChI":"InChI=1S/Sr.2H","InChIKey":"KJNGJIPPQOFCSK-UHFFFAOYSA-N","Average Mass":89.64,"Monoisotopic Mass":89.92126}
{"CAS":"75-55-8","Substance Name":"Propyleneimine","IUPAC Name":"2-Methylaziridine","Molecular Formula":"C3H7N","SMILES":"CC1CN1","InChI":"InChI=1/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3","InChIKey":"OZDGMOYKSFPLSE-UHFFFAOYSA-N","Average Mass":57.096,"Monoisotopic Mass":57.05785}
{"CAS":"1364933-54-9","Substance Name":"XLR-11","IUPAC Name":"[1-(5-Fluoropentyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone","Molecular Formula":"C21H28FNO","SMILES":"CC1(C)C(C(=O)C2=CN(CCCCCF)C3=CC=CC=C23)C1(C)C","InChI":"InChI=1S/C21H28FNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3","InChIKey":"PXLDPUUMIHVLEC-UHFFFAOYSA-N","Average Mass":329.459,"Monoisotopic Mass":329.21549}
{"CAS":"533-45-9","Substance Name":"Clomethiazole","IUPAC Name":"5-(2-Chloroethyl)-4-methyl-1,3-thiazole","Molecular Formula":"C6H8ClNS","SMILES":"CC1=C(CCCl)SC=N1","InChI":"InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3","InChIKey":"PCLITLDOTJTVDJ-UHFFFAOYSA-N","Average Mass":161.65,"Monoisotopic Mass":161.0066}
{"CAS":"12006-84-7","Substance Name":"Iron boride (FeB)","IUPAC Name":"Boranylidyneiron","Molecular Formula":"BFe","SMILES":"B#[Fe]","InChI":"InChI=1S/B.Fe","InChIKey":"ZDVYABSQRRRIOJ-UHFFFAOYSA-N","Average Mass":66.66,"Monoisotopic Mass":66.94424}
{"CAS":"38005-61-7","Substance Name":"Prephytoene pyrophosphate","IUPAC Name":"{(1R,2R,3R)-2-Methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate","Molecular Formula":"C40H68O7P2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1","InChIKey":"RVCNKTPCHZNAAO-UZDKSQMHSA-N","Average Mass":722.925,"Monoisotopic Mass":722.44403}
{"CAS":"7446-11-9","Substance Name":"Sulfur trioxide","IUPAC Name":"Trioxo-lambda~6~-sulfane","Molecular Formula":"O3S","SMILES":"O=S(=O)=O","InChI":"InChI=1S/O3S/c1-4(2)3","InChIKey":"AKEJUJNQAAGONA-UHFFFAOYSA-N","Average Mass":80.06,"Monoisotopic Mass":79.95682}
{"CAS":"71195-58-9","Substance Name":"Alfentanil","IUPAC Name":"N-{1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide","Molecular Formula":"C21H32N6O3","SMILES":"CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O","InChI":"InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3","InChIKey":"IDBPHNDTYPBSNI-UHFFFAOYSA-N","Average Mass":416.526,"Monoisotopic Mass":416.25359}
{"CAS":"109-67-1","Substance Name":"1-Pentene","IUPAC Name":"Pent-1-ene","Molecular Formula":"C5H10","SMILES":"CCCC=C","InChI":"InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3","InChIKey":"YWAKXRMUMFPDSH-UHFFFAOYSA-N","Average Mass":70.135,"Monoisotopic Mass":70.07825}
{"CAS":"619-66-9","Substance Name":"4-Carboxybenzaldehyde","IUPAC Name":"4-Formylbenzoic acid","Molecular Formula":"C8H6O3","SMILES":"OC(=O)C1=CC=C(C=O)C=C1","InChI":"InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)","InChIKey":"GOUHYARYYWKXHS-UHFFFAOYSA-N","Average Mass":150.133,"Monoisotopic Mass":150.03169}
{"CAS":"13017-11-3","Substance Name":"Elephantopin","IUPAC Name":"(1aS,1bS,4aR,5S,10R,11aR)-11a-Methyl-4-methylidene-3,8-dioxodecahydro-8H-10,7-(metheno)furo[2,3-f]oxireno[d]oxacycloundecin-5-yl 2-methylprop-2-enoate","Molecular Formula":"C19H20O7","SMILES":"[H][C@@]12O[C@]1(C)C[C@@]1([H])OC(=O)C(C[C@H](OC(=O)C(C)=C)[C@@]3([H])C(=C)C(=O)O[C@]23[H])=C1","InChI":"InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15-,19+/m0/s1","InChIKey":"WIQOUTANBFOBPB-PLJDJVMKSA-N","Average Mass":360.362,"Monoisotopic Mass":360.1209}
{"CAS":"7440-39-3","Substance Name":"Barium","IUPAC Name":"Barium","Molecular Formula":"Ba","SMILES":"[Ba]","InChI":"InChI=1S/Ba.2H","InChIKey":"MUBOSUMMMUSVEO-UHFFFAOYSA-N","Average Mass":137.327,"Monoisotopic Mass":137.90525}
{"CAS":"58-34-4","Substance Name":"Thiazinamium methyl sulfate","IUPAC Name":"N,N,N-Trimethyl-1-(10H-phenothiazin-10-yl)propan-2-aminium methyl sulfate","Molecular Formula":"C19H26N2O4S2","SMILES":"COS([O-])(=O)=O.CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)C","InChI":"InChI=1/C18H23N2S.CH4O4S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1","InChIKey":"BVIDQAVCCRUFGU-UHFFFAOYSA-M","Average Mass":410.55,"Monoisotopic Mass":410.1334}
{"CAS":"2193-87-5","Substance Name":"Fluprednidene","IUPAC Name":"9-Fluoro-11beta,17,21-trihydroxy-16-methylidenepregna-1,4-diene-3,20-dione","Molecular Formula":"C22H27FO5","SMILES":"C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC(=C)[C@]2(O)C(=O)CO","InChI":"InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1","InChIKey":"YVHXHNGGPURVOS-SBTDHBFYSA-N","Average Mass":390.451,"Monoisotopic Mass":390.18425}
{"CAS":"NOCAS_1030303","Substance Name":"Nonahydroxytriphenic acid","Molecular Formula":"C21H14O15","SMILES":"OC(=O)C1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C(=C1C(O)=O)C1=C(O)C(O)=C(O)C=C1C(O)=O","InChI":"InChI=1S/C21H14O15/c22-5-1-3(19(31)32)7(14(26)12(5)24)9-11(21(35)36)10(17(29)18(30)16(9)28)8-4(20(33)34)2-6(23)13(25)15(8)27/h1-2,22-30H,(H,31,32)(H,33,34)(H,35,36)","InChIKey":"KLKCDGZVVKFBQP-UHFFFAOYSA-N","Average Mass":506.328,"Monoisotopic Mass":506.03327}
{"CAS":"79-92-5","Substance Name":"Camphene","IUPAC Name":"2,2-Dimethyl-3-methylidenebicyclo[2.2.1]heptane","Molecular Formula":"C10H16","SMILES":"CC1(C)C2CCC(C2)C1=C","InChI":"InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3","InChIKey":"CRPUJAZIXJMDBK-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"545-84-6","Substance Name":"Voacristine","IUPAC Name":"Methyl (8R,10S,12R,12aR,13S)-12-[(1S)-1-hydroxyethyl]-2-methoxy-6,7,10,11,12,12a-hexahydro-5H-10,13-methanopyrido[1',2':1,7]azepino[4,5-b]indole-13(9H)-carboxylate","Molecular Formula":"C22H28N2O4","SMILES":"[H][C@@]12CN3CCC4=C(C5=C(N4)C=CC(OC)=C5)[C@](C1)(C(=O)OC)[C@@]3([H])[C@@]([H])(C2)[C@H](C)O","InChI":"InChI=1S/C22H28N2O4/c1-12(25)15-8-13-10-22(21(26)28-3)19-16-9-14(27-2)4-5-17(16)23-18(19)6-7-24(11-13)20(15)22/h4-5,9,12-13,15,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,15-,20+,22-/m0/s1","InChIKey":"FTUJSFSHUWYXKX-QPCWTCSNSA-N","Average Mass":384.476,"Monoisotopic Mass":384.20491}
{"CAS":"2730-43-0","Substance Name":"1-Chloro-3,3,3-trifluoropropene","IUPAC Name":"1-Chloro-3,3,3-trifluoroprop-1-ene","Molecular Formula":"C3H2ClF3","SMILES":"FC(F)(F)C=CCl","InChI":"InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H","InChIKey":"LDTMPQQAWUMPKS-UHFFFAOYSA-N","Average Mass":130.49,"Monoisotopic Mass":129.97971}
{"CAS":"901-93-9","Substance Name":"Estrone acetate","IUPAC Name":"17-Oxoestra-1,3,5(10)-trien-3-yl acetate","Molecular Formula":"C20H24O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(C)=O)C=C3","InChI":"InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+/m1/s1","InChIKey":"KDPQTPZDVJHMET-XSYGEPLQSA-N","Average Mass":312.409,"Monoisotopic Mass":312.17255}
{"CAS":"871-31-8","Substance Name":"Ethane, azido-","IUPAC Name":"Azidoethane","Molecular Formula":"C2H5N3","SMILES":"CCN=[N+]=[N-]","InChI":"InChI=1S/C2H5N3/c1-2-4-5-3/h2H2,1H3","InChIKey":"UCSVJZQSZZAKLD-UHFFFAOYSA-N","Average Mass":71.083,"Monoisotopic Mass":71.04835}
{"CAS":"504-70-1","Substance Name":"Pyrazolidine","IUPAC Name":"Pyrazolidine","Molecular Formula":"C3H8N2","SMILES":"C1CNNC1","InChI":"InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2","InChIKey":"USPWKWBDZOARPV-UHFFFAOYSA-N","Average Mass":72.111,"Monoisotopic Mass":72.06875}
{"CAS":"111025-46-8","Substance Name":"Pioglitazone","IUPAC Name":"5-({4-[2-(5-Ethylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione","Molecular Formula":"C19H20N2O3S","SMILES":"CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1","InChI":"InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)","InChIKey":"HYAFETHFCAUJAY-UHFFFAOYSA-N","Average Mass":356.44,"Monoisotopic Mass":356.11946}
{"CAS":"93-59-4","Substance Name":"Peroxybenzoic acid","IUPAC Name":"Benzenecarboperoxoic acid","Molecular Formula":"C7H6O3","SMILES":"OOC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C7H6O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,9H","InChIKey":"XCRBXWCUXJNEFX-UHFFFAOYSA-N","Average Mass":138.122,"Monoisotopic Mass":138.03169}
{"CAS":"6284-40-8","Substance Name":"(2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentol","IUPAC Name":"1-Deoxy-1-(methylamino)-D-glucitol","Molecular Formula":"C7H17NO5","SMILES":"CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1","InChIKey":"MBBZMMPHUWSWHV-BDVNFPICSA-N","Average Mass":195.215,"Monoisotopic Mass":195.11067}
{"CAS":"62624-30-0","Substance Name":"DL-Ascorbic acid","IUPAC Name":"(5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)","Molecular Formula":"C6H8O6","SMILES":"[H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO","InChI":"InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/s2","InChIKey":"CIWBSHSKHKDKBQ-MVHIGOERSA-N","Average Mass":176.124,"Monoisotopic Mass":176.03209}
{"CAS":"20649-42-7","Substance Name":"4-Hydroxy-3-methoxycinnamaldehyde","IUPAC Name":"(2E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enal","Molecular Formula":"C10H10O3","SMILES":"COC1=C(O)C=CC(\\C=C\\C=O)=C1","InChI":"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","InChIKey":"DKZBBWMURDFHNE-NSCUHMNNSA-N","Average Mass":178.187,"Monoisotopic Mass":178.06299}
{"CAS":"57458-27-2","Substance Name":"Pentafluoro(hydroxy)-lambda~6~-tellane","IUPAC Name":"Pentafluoro(hydroxy)-lambda~6~-tellane","Molecular Formula":"F5HOTe","SMILES":"O[Te](F)(F)(F)(F)F","InChI":"InChI=1S/F5HOTe/c1-7(2,3,4,5)6/h6H","InChIKey":"OAOSLENTGBMCNC-UHFFFAOYSA-N","Average Mass":239.6,"Monoisotopic Mass":241.90098}
{"CAS":"77-76-9","Substance Name":"2,2-Dimethoxypropane","IUPAC Name":"2,2-Dimethoxypropane","Molecular Formula":"C5H12O2","SMILES":"COC(C)(C)OC","InChI":"InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3","InChIKey":"HEWZVZIVELJPQZ-UHFFFAOYSA-N","Average Mass":104.149,"Monoisotopic Mass":104.08373}
{"CAS":"77-23-6","Substance Name":"Carbetapentane","IUPAC Name":"2-[2-(Diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate","Molecular Formula":"C20H31NO3","SMILES":"CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3","InChIKey":"CFJMRBQWBDQYMK-UHFFFAOYSA-N","Average Mass":333.472,"Monoisotopic Mass":333.23039}
{"CAS":"444088-20-4","Substance Name":"Methyl [(1R,3r,5S)-3-(aminomethyl)bicyclo[3.2.0]hept-3-yl]acetate","Molecular Formula":"C11H19NO2","SMILES":"COC(=O)C[C@@]1(CN)C[C@@H]2CC[C@@H]2C1","InChI":"InChI=1S/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3/t8-,9+,11+","InChIKey":"ASBDKEXHKWHAPE-JZYVYDRUSA-N","Average Mass":197.278,"Monoisotopic Mass":197.14158}
{"CAS":"78619-95-1","Substance Name":"Bis(2-chloroethyl)carbamic acid","Molecular Formula":"C5H9Cl2NO2","SMILES":"OC(=O)N(CCCl)CCCl","InChI":"InChI=1S/C5H9Cl2NO2/c6-1-3-8(4-2-7)5(9)10/h1-4H2,(H,9,10)","InChIKey":"TTYAKTJQJVVKED-UHFFFAOYSA-N","Average Mass":186.03,"Monoisotopic Mass":185.00103}
{"CAS":"300-76-5","Substance Name":"Naled","IUPAC Name":"1,2-Dibromo-2,2-dichloroethyl dimethyl phosphate","Molecular Formula":"C4H7Br2Cl2O4P","SMILES":"COP(=O)(OC)OC(Br)C(Cl)(Cl)Br","InChI":"InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3","InChIKey":"BUYMVQAILCEWRR-UHFFFAOYSA-N","Average Mass":380.78,"Monoisotopic Mass":377.78258}
{"CAS":"375823-41-9","Substance Name":"Tocilizumab"}
{"CAS":"2068-80-6","Substance Name":"Monomagnesium di-L-aspartate","IUPAC Name":"Magnesium bis[(3S)-3-amino-3-carboxypropanoate]","Molecular Formula":"C8H12MgN2O8","SMILES":"[Mg++].N[C@@H](CC([O-])=O)C(O)=O.N[C@@H](CC([O-])=O)C(O)=O","InChI":"InChI=1S/2C4H7NO4.Mg/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/m00./s1","InChIKey":"RXMQCXCANMAVIO-CEOVSRFSSA-L","Average Mass":288.495,"Monoisotopic Mass":288.04441}
{"CAS":"2206-27-1","Substance Name":"Di((2H3)methyl) sulphoxide","IUPAC Name":"[(~2~H_3_)Methanesulfinyl](~2~H_3_)methane","Molecular Formula":"C2D6OS","SMILES":"[2H]C([2H])([2H])S(=O)C([2H])([2H])[2H]","InChI":"InChI=1S/C2H6OS/c1-4(2)3/h1-2H3/i1D3,2D3","InChIKey":"IAZDPXIOMUYVGZ-WFGJKAKNSA-N","Average Mass":84.17,"Monoisotopic Mass":84.0516}
{"CAS":"802855-66-9","Substance Name":"Eutylone","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-2-(ethylamino)butan-1-one","Molecular Formula":"C13H17NO3","SMILES":"CCNC(CC)C(=O)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3","InChIKey":"YERSNXHEOIYEGX-UHFFFAOYSA-N","Average Mass":235.283,"Monoisotopic Mass":235.12084}
{"CAS":"2156-27-6","Substance Name":"Benproperine","IUPAC Name":"1-[1-(2-Benzylphenoxy)propan-2-yl]piperidine","Molecular Formula":"C21H27NO","SMILES":"CC(COC1=CC=CC=C1CC1=CC=CC=C1)N1CCCCC1","InChI":"InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3","InChIKey":"JTUQXGZRVLWBCR-UHFFFAOYSA-N","Average Mass":309.453,"Monoisotopic Mass":309.20926}
{"CAS":"12053-13-3","Substance Name":"Chromium(II) selenide","IUPAC Name":"(Selenido)chromium","Molecular Formula":"CrSe","SMILES":"[Cr]=[Se]","InChI":"InChI=1S/Cr.Se","InChIKey":"UVZCKRKEVWSRGT-UHFFFAOYSA-N","Average Mass":130.967,"Monoisotopic Mass":131.85703}
{"CAS":"68648-82-8","Substance Name":"Ethene, chloro-, homopolymer, chlorinated"}
{"CAS":"31961-54-3","Substance Name":"Poly(iminoimidocarbonyliminohexamethylene)","Molecular Formula":"(C7H15N3)n","SMILES":"*-CCCCCCNC(=N)N-* |$star_e;;;;;;;;;;;star_e$,lp:7:1,9:1,10:1,Sg:n:0,9,11,1,2,3,4,5,6,7,8,10::ht|"}
{"CAS":"185229-68-9","Substance Name":"Alicaforsen","Molecular Formula":"C192H256N75O98P19S19","SMILES":"CC1=CN([C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3O)N3C=NC4=C3N=CN=C4N)N3C=CC(N)NC3=O)[C@@H](COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=S)O[C@H]3C[C@@H](O[C@@H]3CO)N3C=NC4=C3NC(N)=NC4=O)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=NC4=C3N=CN=C4N)N3C=NC4=C3N=CN=C4N)N3C=NC4=C3NC(N)=NC4=O)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=NC4C3=NC(N)NC4=O)N3C=NC4C3=NC(N)=NC4=O)N3C=CC(N)NC3=O)N3C=NC4=C3NC=NC4N)N3C=C(C)C(=O)NC3=O)N3C=CC(N)=NC3=O)N3CC=C(N)NC3=O)N3CN=C4C3=NC(N)NC4=O)O2)C(=O)NC1=O","InChI":"InChI=1S/C192H256N75O98P19S19/c1-76-40-256(190(286)245-169(76)270)136-30-89(357-376(299,395)314-50-106-84(25-131(334-106)251-15-7-122(196)230-185(251)281)351-370(293,389)312-49-105-87(28-134(333-105)254-18-10-125(199)233-188(254)284)355-374(297,393)323-59-115-97(38-145(343-115)266-74-225-154-167(266)238-180(208)243-175(154)276)364-381(304,400)319-55-111-90(31-137(339-111)257-41-77(2)170(271)246-191(257)287)356-375(298,394)313-46-102-81(22-128(330-102)248-12-4-119(193)227-182(248)278)348-366(289,385)308-44-100-79(269)20-127(328-100)259-67-218-147-156(201)210-63-214-160(147)259)110(338-136)54-318-380(303,399)359-92-33-139(260-68-219-148-157(202)211-64-215-161(148)260)340-112(92)56-320-373(296,392)354-88-29-135(255-19-11-126(200)234-189(255)285)336-108(88)52-316-379(302,398)363-96-37-144(265-73-224-153-166(265)237-179(207)242-174(153)275)346-118(96)62-326-384(307,403)365-98-39-146(267-75-226-155-168(267)239-181(209)244-176(155)277)344-116(98)60-324-377(300,396)358-91-32-138(258-42-78(3)171(272)247-192(258)288)337-109(91)53-317-371(294,390)352-85-26-132(252-16-8-123(197)231-186(252)282)335-107(85)51-315-378(301,397)362-95-36-143(264-72-223-152-165(264)236-178(206)241-173(152)274)345-117(95)61-325-383(306,402)361-94-35-141(262-70-221-150-159(204)213-66-217-163(150)262)342-114(94)58-322-382(305,401)360-93-34-140(261-69-220-149-158(203)212-65-216-162(149)261)341-113(93)57-321-372(295,391)353-86-27-133(253-17-9-124(198)232-187(253)283)332-104(86)48-311-369(292,388)350-83-24-130(250-14-6-121(195)229-184(250)280)331-103(83)47-310-368(291,387)349-82-23-129(249-13-5-120(194)228-183(249)279)329-101(82)45-309-367(290,386)347-80-21-142(327-99(80)43-268)263-71-222-151-164(263)235-177(205)240-172(151)273/h4-17,19,40-42,63-73,75,79-119,126-146,153,155,157,180-181,268-269H,18,20-39,43-62,74,193,199-200,202,208-209H2,1-3H3,(H,211,215)(H,227,278)(H,233,284)(H,234,285)(H,243,276)(H,244,277)(H,289,385)(H,290,386)(H,291,387)(H,292,388)(H,293,389)(H,294,390)(H,295,391)(H,296,392)(H,297,393)(H,298,394)(H,299,395)(H,300,396)(H,301,397)(H,302,398)(H,303,399)(H,304,400)(H,305,401)(H,306,402)(H,307,403)(H2,194,228,279)(H2,195,229,280)(H2,196,230,281)(H2,197,231,282)(H2,198,232,283)(H2,201,210,214)(H2,203,212,216)(H2,204,213,217)(H2,207,242,275)(H,245,270,286)(H,246,271,287)(H,247,272,288)(H3,205,235,240,273)(H3,206,236,241,274)/t79-,80-,81-,82-,83?,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,95-,96-,97-,98-,99+,100+,101+,102+,103+,104?,105+,106+,107+,108+,109+,110+,111+,112+,113?,114?,115+,116+,117+,118+,119?,126?,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,153?,155?,157?,180?,181?,366?,367?,368?,369?,370?,371?,372?,373?,374?,375?,376?,377?,378?,379?,380?,381?,382?,383?,384?/m0/s1","InChIKey":"AVYLASZFLJVHNN-SKYDLCMRSA-N","Average Mass":6380.23,"Monoisotopic Mass":6375.70622}
{"CAS":"331731-18-1","Substance Name":"Adalimumab"}
{"CAS":"52933-46-7","Substance Name":"Lithium beryllide","IUPAC Name":"Beryllium--lithium (1/1)","Molecular Formula":"BeLi","SMILES":"[Li].[Be]","InChI":"InChI=1S/Be.Li","InChIKey":"OXCFQWSYBCETRX-UHFFFAOYSA-N","Average Mass":15.95,"Monoisotopic Mass":16.02819}
{"CAS":"11097-69-1","Substance Name":"Aroclor 1254"}
{"CAS":"21763-04-2","Substance Name":"neoflavan","IUPAC Name":"4-Phenyl-3,4-dihydro-2H-1-benzopyran","Molecular Formula":"C15H14O","SMILES":"C1CC(C2=CC=CC=C2)C2=CC=CC=C2O1","InChI":"InChI=1S/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2","InChIKey":"PFEQKJXHQOTTKE-UHFFFAOYSA-N","Average Mass":210.276,"Monoisotopic Mass":210.10447}
{"CAS":"18178-54-6","Substance Name":"(-)-Rishitin","IUPAC Name":"(1S,2R,3R,7R)-1-Methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol","Molecular Formula":"C14H22O2","SMILES":"C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(C)=C","InChI":"InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1","InChIKey":"XSCYYIVXGBKTOC-GZZJDILISA-N","Average Mass":222.328,"Monoisotopic Mass":222.16198}
{"CAS":"79886-49-0","Substance Name":"1,2,6-Trigalloyl glucose","IUPAC Name":"1,2,6-Tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose","Molecular Formula":"C27H24O18","SMILES":"[H][C@]1(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@]([H])(O)[C@]1([H])O","InChI":"InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1","InChIKey":"LLENXGNWVNSBQG-VFTFQOQOSA-N","Average Mass":636.471,"Monoisotopic Mass":636.09626}
{"CAS":"2322-77-2","Substance Name":"13-Ethyl-3-methoxygona-2,5(10)-dien-17-one","Molecular Formula":"C20H28O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(CC)CC[C@]1([H])C3=C(CC[C@@]21[H])CC(OC)=CC3","InChI":"InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3/t16-,17-,18+,20+/m1/s1","InChIKey":"PQMRKLSVUBRLLQ-XSYGEPLQSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"82168-26-1","Substance Name":"Adafenoxate","IUPAC Name":"2-[(Adamantan-1-yl)amino]ethyl (4-chlorophenoxy)acetate","Molecular Formula":"C20H26ClNO3","SMILES":"ClC1=CC=C(OCC(=O)OCCNC23CC4CC(CC(C4)C2)C3)C=C1","InChI":"InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2","InChIKey":"PLSMXIQMWYSHIV-UHFFFAOYSA-N","Average Mass":363.88,"Monoisotopic Mass":363.16012}
{"CAS":"15600-68-7","Substance Name":"Iron(I) hydride","Molecular Formula":"FeH","SMILES":"[Fe][H]","InChI":"InChI=1S/Fe.H","InChIKey":"VWDRTGQNZKYVEZ-UHFFFAOYSA-N","Average Mass":56.853,"Monoisotopic Mass":56.94276}
{"CAS":"137-30-4","Substance Name":"Ziram","IUPAC Name":"Zinc bis(dimethylcarbamodithioate)","Molecular Formula":"C6H12N2S4Zn","SMILES":"[Zn++].CN(C)C([S-])=S.CN(C)C([S-])=S","InChI":"InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2","InChIKey":"DUBNHZYBDBBJHD-UHFFFAOYSA-L","Average Mass":305.8,"Monoisotopic Mass":303.91748}
{"CAS":"2243-08-5","Substance Name":"6-Ketoprogesterone","IUPAC Name":"(17S)-Pregn-4-ene-3,6,20-trione","Molecular Formula":"C21H28O3","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O","InChI":"InChI=1S/C21H28O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17H,4-9,11H2,1-3H3/t14-,15+,16-,17-,20+,21+/m0/s1","InChIKey":"LASCNIPXMJNRGS-HGUQNLGYSA-N","Average Mass":328.452,"Monoisotopic Mass":328.20385}
{"CAS":"594-89-8","Substance Name":"1,1,1,2,2,3,3-Heptachloropropane","IUPAC Name":"1,1,1,2,2,3,3-Heptachloropropane","Molecular Formula":"C3HCl7","SMILES":"ClC(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl","InChI":"InChI=1S/C3HCl7/c4-1(5)2(6,7)3(8,9)10/h1H","InChIKey":"YFIIENAGGCUHIQ-UHFFFAOYSA-N","Average Mass":285.19,"Monoisotopic Mass":281.78979}
{"CAS":"4320-30-3","Substance Name":"L-Arginine glutamate","IUPAC Name":"L-Arginine--L-glutamic acid (1/1)","Molecular Formula":"C11H23N5O6","SMILES":"N[C@@H](CCC(O)=O)C(O)=O.N[C@@H](CCCNC(N)=N)C(O)=O","InChI":"InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m00/s1","InChIKey":"RVEWUBJVAHOGKA-WOYAITHZSA-N","Average Mass":321.334,"Monoisotopic Mass":321.16483}
{"CAS":"NOCAS_1030081","Substance Name":"O-2113","Molecular Formula":"C25H39NO4S","SMILES":"CCS(=O)(=O)NCCCCC(C)(C)C1=CC2=C(C3CC(C)=CCC3C(C)(C)O2)C(O)=C1","InChI":"InChI=1/C25H39NO4S/c1-7-31(28,29)26-13-9-8-12-24(3,4)18-15-21(27)23-19-14-17(2)10-11-20(19)25(5,6)30-22(23)16-18/h10,15-16,19-20,26-27H,7-9,11-14H2,1-6H3","InChIKey":"UMJJTCXPFDHKGJ-UHFFFAOYNA-N","Average Mass":449.65,"Monoisotopic Mass":449.25998}
{"CAS":"12057-24-8","Substance Name":"Lithium oxide (Li2O)","IUPAC Name":"Lithium oxidolithium","Molecular Formula":"Li2O","SMILES":"[Li]O[Li]","InChI":"InChI=1S/2Li.O","InChIKey":"XZIUWXMPQBQHMC-UHFFFAOYSA-N","Average Mass":29.88,"Monoisotopic Mass":30.02692}
{"CAS":"524-42-5","Substance Name":"1,2-Naphthoquinone","IUPAC Name":"Naphthalene-1,2-dione","Molecular Formula":"C10H6O2","SMILES":"O=C1C=CC2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H","InChIKey":"KETQAJRQOHHATG-UHFFFAOYSA-N","Average Mass":158.156,"Monoisotopic Mass":158.03678}
{"CAS":"80-99-9","Substance Name":"Lathosterol","IUPAC Name":"5alpha-Cholest-7-en-3beta-ol","Molecular Formula":"C27H46O","SMILES":"[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/s2","InChIKey":"IZVFFXVYBHFIHY-SKCNUYALSA-N","Average Mass":386.664,"Monoisotopic Mass":386.35487}
{"CAS":"14855-76-6","Substance Name":"Benzenaminium, 4-[[4-(dimethylamino)phenyl][4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]methyl]-N-ethyl-N,N-dimethyl-, bromide chloride (1:1:1)","IUPAC Name":"[4-([4-(Dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium bromide chloride (1/1/1)","Molecular Formula":"C27H35BrClN3","SMILES":"[Cl-].[Br-].CC[N+](C)(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C","InChI":"InChI=1S/C27H35N3.BrH.ClH/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5;;/h9-20H,8H2,1-7H3;2*1H/q+2;;/p-2","InChIKey":"IDAQSADEMXDTKN-UHFFFAOYSA-L","Average Mass":516.95,"Monoisotopic Mass":515.17029}
{"CAS":"689278-00-0","Substance Name":"Integrasone","IUPAC Name":"(1aR,2R,5R,6R,6aS)-5-Hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydrooxireno[f][2]benzofuran-3(1aH)-one","Molecular Formula":"C14H20O5","SMILES":"CCCCCC[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1O[C@@H]1[C@@H]2O","InChI":"InChI=1S/C14H20O5/c1-2-3-4-5-6-7-8-9(14(17)18-7)11(16)13-12(19-13)10(8)15/h7,10-13,15-16H,2-6H2,1H3/t7-,10-,11-,12+,13-/m1/s1","InChIKey":"OHAVJEXAZZCXML-KDRYVUTISA-N","Average Mass":268.309,"Monoisotopic Mass":268.13107}
{"CAS":"946846-83-9","Substance Name":"Piromelatine","IUPAC Name":"N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide","Molecular Formula":"C17H16N2O4","SMILES":"COC1=CC2=C(NC=C2CCNC(=O)C2=CC(=O)C=CO2)C=C1","InChI":"InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)","InChIKey":"PNTNBIHOAPJYDB-UHFFFAOYSA-N","Average Mass":312.325,"Monoisotopic Mass":312.11101}
{"CAS":"729572-33-2","Substance Name":"(S,S)-Kelliphite","Molecular Formula":"C60H72O6P2","SMILES":"CC1=CC(=C2OP(OC3=C(C=CC=C3)C3=C(OP4OC5=C(C=C(C)C(C)=C5C5=C(C)C(C)=CC(=C5O4)C(C)(C)C)C(C)(C)C)C=CC=C3)OC3=C(C=C(C)C(C)=C3C2=C1C)C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C60H72O6P2/c1-33-29-43(57(9,10)11)53-49(37(33)5)50-38(6)34(2)30-44(58(12,13)14)54(50)64-67(63-53)61-47-27-23-21-25-41(47)42-26-22-24-28-48(42)62-68-65-55-45(59(15,16)17)31-35(3)39(7)51(55)52-40(8)36(4)32-46(56(52)66-68)60(18,19)20/h21-32H,1-20H3","InChIKey":"BWNYBZZRRYVGQK-UHFFFAOYSA-N","Average Mass":951.178,"Monoisotopic Mass":950.48041}
{"CAS":"147517-06-4","Substance Name":"THUNBERGINOL C","IUPAC Name":"6,8-Dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one","Molecular Formula":"C15H12O5","SMILES":"OC1=CC=C(C=C1)C1CC2=C(C(O)=CC(O)=C2)C(=O)O1","InChI":"InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2","InChIKey":"WMAITHDYVBQITD-UHFFFAOYSA-N","Average Mass":272.256,"Monoisotopic Mass":272.06847}
{"CAS":"36518-02-2","Substance Name":"3-(2,3-Dihydroxypropyl)-2-methylquinazolin-4(3H)-one","IUPAC Name":"3-(2,3-Dihydroxypropyl)-2-methylquinazolin-4(3H)-one","Molecular Formula":"C12H14N2O3","SMILES":"CC1=NC2=CC=CC=C2C(=O)N1CC(O)CO","InChI":"InChI=1S/C12H14N2O3/c1-8-13-11-5-3-2-4-10(11)12(17)14(8)6-9(16)7-15/h2-5,9,15-16H,6-7H2,1H3","InChIKey":"NTGLQWGMESPVBV-UHFFFAOYSA-N","Average Mass":234.255,"Monoisotopic Mass":234.10044}
{"CAS":"71486-22-1","Substance Name":"Vinorelbine","IUPAC Name":"Methyl 4beta-(acetyloxy)-15-[(2R,6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3beta-hydroxy-16-methoxy-1-methyl-2beta,5alpha,12beta,19alpha-6,7-didehyd\nroaspidospermidine-3alpha-carboxylate","Molecular Formula":"C45H54N4O8","SMILES":"CCC1=C[C@@H]2C[N@](C1)CC1=C(NC3=C1C=CC=C3)[C@@](C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","InChI":"InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1","InChIKey":"GBABOYUKABKIAF-IELIFDKJSA-N","Average Mass":778.947,"Monoisotopic Mass":778.39417}
{"CAS":"161832-65-1","Substance Name":"Talampanel","IUPAC Name":"1-[(8R)-5-(4-Aminophenyl)-8-methyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethan-1-one","Molecular Formula":"C19H19N3O3","SMILES":"C[C@@H]1CC2=CC3=C(OCO3)C=C2C(=NN1C(C)=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1","InChIKey":"JACAAXNEHGBPOQ-LLVKDONJSA-N","Average Mass":337.379,"Monoisotopic Mass":337.14264}
{"CAS":"1303-86-2","Substance Name":"Boron oxide (B2O3)","IUPAC Name":"Boron oxide (2/3)","Molecular Formula":"B2O3","SMILES":"[B+3].[B+3].[O--].[O--].[O--]","InChI":"InChI=1S/2B.3O/q2*+3;3*-2","InChIKey":"PODRREOVGPHRIK-UHFFFAOYSA-N","Average Mass":69.62,"Monoisotopic Mass":70.00335}
{"CAS":"7778-80-5","Substance Name":"Potassium sulfate","IUPAC Name":"Dipotassium sulfate","Molecular Formula":"K2O4S","SMILES":"[K+].[K+].[O-]S([O-])(=O)=O","InChI":"InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"OTYBMLCTZGSZBG-UHFFFAOYSA-L","Average Mass":174.25,"Monoisotopic Mass":173.87914}
{"CAS":"123447-62-1","Substance Name":"Prulifloxacin","IUPAC Name":"6-Fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl]piperazin-1-yl}-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid","Molecular Formula":"C21H20FN3O6S","SMILES":"CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCN(CC2=C(C)OC(=O)O2)CC1","InChI":"InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)","InChIKey":"PWNMXPDKBYZCOO-UHFFFAOYSA-N","Average Mass":461.46,"Monoisotopic Mass":461.10568}
{"CAS":"64-12-0","Substance Name":"p-Chloroamphetamine","IUPAC Name":"1-(4-Chlorophenyl)propan-2-amine","Molecular Formula":"C9H12ClN","SMILES":"CC(N)CC1=CC=C(Cl)C=C1","InChI":"InChI=1/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3","InChIKey":"WWPITPSIWMXDPE-UHFFFAOYSA-N","Average Mass":169.65,"Monoisotopic Mass":169.06583}
{"CAS":"107-88-0","Substance Name":"1,3-Butanediol","IUPAC Name":"Butane-1,3-diol","Molecular Formula":"C4H10O2","SMILES":"CC(O)CCO","InChI":"InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3","InChIKey":"PUPZLCDOIYMWBV-UHFFFAOYSA-N","Average Mass":90.122,"Monoisotopic Mass":90.06808}
{"CAS":"301687-57-0","Substance Name":"Tetrabutylammonium delta-tris(3,4,5,6-tetrachlorobenzenediolato)phosphate","Molecular Formula":"C34H36Cl12NO6P","SMILES":"[P+5].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1[O-].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1[O-].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1[O-].CCCC[N+](CCCC)(CCCC)CCCC","InChI":"InChI=1S/C16H36N.3C6H2Cl4O2.P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*7-1-2(8)4(10)6(12)5(11)3(1)9;/h5-16H2,1-4H3;3*11-12H;/q+1;;;;+5/p-6","InChIKey":"SLICMGGGBZXAIU-UHFFFAOYSA-H","Average Mass":1011.04,"Monoisotopic Mass":1004.85426}
{"CAS":"461432-26-8","Substance Name":"Dapagliflozin","IUPAC Name":"(1S)-1,5-Anhydro-1-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-D-glucitol","Molecular Formula":"C21H25ClO6","SMILES":"CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1","InChI":"InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1","InChIKey":"JVHXJTBJCFBINQ-ADAARDCZSA-N","Average Mass":408.88,"Monoisotopic Mass":408.13397}
{"CAS":"90132-35-7","Substance Name":"3-(Ethylthio)-4,5-dimethoxybenzeneethanamine","Molecular Formula":"C12H19NO2S","SMILES":"CCSC1=C(OC)C(OC)=CC(CCN)=C1","InChI":"InChI=1S/C12H19NO2S/c1-4-16-11-8-9(5-6-13)7-10(14-2)12(11)15-3/h7-8H,4-6,13H2,1-3H3","InChIKey":"WHUXWWJFRBXUOQ-UHFFFAOYSA-N","Average Mass":241.35,"Monoisotopic Mass":241.11365}
{"CAS":"209414-07-3","Substance Name":"1-Pentyl-3-(1-naphthoyl) indole","IUPAC Name":"(Naphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C24H23NO","SMILES":"CCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3","InChIKey":"JDNLPKCAXICMBW-UHFFFAOYSA-N","Average Mass":341.454,"Monoisotopic Mass":341.17796}
{"CAS":"145194-46-3","Substance Name":"P-[2-(Dimethylamino)ethyl]-N,N-dimethylphosphonamidic fluoride","IUPAC Name":"P-[2-(Dimethylamino)ethyl]-N,N-dimethylphosphonamidic fluoride","Molecular Formula":"C6H16FN2OP","SMILES":"CN(C)CCP(F)(=O)N(C)C","InChI":"InChI=1S/C6H16FN2OP/c1-8(2)5-6-11(7,10)9(3)4/h5-6H2,1-4H3","InChIKey":"JJHAGEZAXYOCMC-UHFFFAOYSA-N","Average Mass":182.179,"Monoisotopic Mass":182.09843}
{"CAS":"177943-88-3","Substance Name":"Dotatate","IUPAC Name":"N-{(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-19-[(N-{[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraaza\ncyclododecan-1-yl]acetyl}-D-phenylalanyl)amino]-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl}-L-threonine","Molecular Formula":"C65H90N14O19S2","SMILES":"[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)[C@@H](C)O","InChI":"InChI=1S/C65H90N14O19S2/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+/m1/s1","InChIKey":"QVFLVLMYXXNJDT-CSBVGUNJSA-N","Average Mass":1435.63,"Monoisotopic Mass":1434.59481}
{"CAS":"375395-33-8","Substance Name":"Methyltrioctylammonium bis(trifluoromethylsulfonyl)imide","IUPAC Name":"N-Methyl-N,N-dioctyloctan-1-aminium bis(trifluoromethanesulfonyl)azanide","Molecular Formula":"C27H54F6N2O4S2","SMILES":"FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC","InChI":"InChI=1S/C25H54N.C2F6NO4S2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-25H2,1-4H3;/q+1;-1","InChIKey":"LAGQNGWYNLUQRI-UHFFFAOYSA-N","Average Mass":648.85,"Monoisotopic Mass":648.34292}
{"CAS":"110314-48-2","Substance Name":"Adozelesin","IUPAC Name":"N-{2-[(3bR,4aS)-3-Methyl-8-oxo-1,4a,5,8-tetrahydrocyclopropa[c]pyrrolo[3,2-e]indole-6(4H)-carbonyl]-1H-indol-5-yl}-1-benzofuran-2-carboxamide","Molecular Formula":"C30H22N4O4","SMILES":"[H][C@]12C[C@@]11C(=CC(=O)C3=C1C(C)=CN3)N(C2)C(=O)C1=CC2=C(N1)C=CC(NC(=O)C1=CC3=C(O1)C=CC=C3)=C2","InChI":"InChI=1S/C30H22N4O4/c1-15-13-31-27-22(35)11-25-30(26(15)27)12-18(30)14-34(25)29(37)21-9-17-8-19(6-7-20(17)33-21)32-28(36)24-10-16-4-2-3-5-23(16)38-24/h2-11,13,18,31,33H,12,14H2,1H3,(H,32,36)/t18-,30+/m1/s1","InChIKey":"BYRVKDUQDLJUBX-JJCDCTGGSA-N","Average Mass":502.53,"Monoisotopic Mass":502.16411}
{"CAS":"105-87-3","Substance Name":"Geranyl acetate","IUPAC Name":"(2E)-3,7-Dimethylocta-2,6-dien-1-yl acetate","Molecular Formula":"C12H20O2","SMILES":"CC(C)=CCC\\C(C)=C\\COC(C)=O","InChI":"InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+","InChIKey":"HIGQPQRQIQDZMP-DHZHZOJOSA-N","Average Mass":196.29,"Monoisotopic Mass":196.14633}
{"CAS":"18069-66-4","Substance Name":"Androstanolone butyrate","Molecular Formula":"C23H36O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C23H36O3/c1-4-5-21(25)26-20-9-8-18-17-7-6-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h15,17-20H,4-14H2,1-3H3/t15-,17-,18-,19-,20-,22-,23-/m0/s1","InChIKey":"RRZYEXJGOQLDMJ-VJYMJRGRSA-N","Average Mass":360.538,"Monoisotopic Mass":360.26644}
{"CAS":"226715-59-9","Substance Name":"Geranin A","Molecular Formula":"C30H24O10","SMILES":"OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O","InChI":"InChI=1/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2","InChIKey":"LQRHGTVFFPMWCG-UHFFFAOYSA-N","Average Mass":544.512,"Monoisotopic Mass":544.13695}
{"CAS":"139781-09-2","Substance Name":"5-[(Pyridin-3-yl)methyl]-5-[(pyridin-4-yl)methyl]-5H-cyclopenta[1,2-b:5,4-b']dipyridine--water (1/1)","IUPAC Name":"5-[(Pyridin-3-yl)methyl]-5-[(pyridin-4-yl)methyl]-5H-cyclopenta[1,2-b:5,4-b']dipyridine--water (1/1)","Molecular Formula":"C23H20N4O","SMILES":"O.C(C1=CC=NC=C1)C1(CC2=CN=CC=C2)C2=C(N=CC=C2)C2=C1C=CC=N2","InChI":"InChI=1S/C23H18N4.H2O/c1-4-18(16-25-9-1)15-23(14-17-7-12-24-13-8-17)19-5-2-10-26-21(19)22-20(23)6-3-11-27-22;/h1-13,16H,14-15H2;1H2","InChIKey":"MEUYPJOAXXXAES-UHFFFAOYSA-N","Average Mass":368.44,"Monoisotopic Mass":368.16371}
{"CAS":"85721-33-1","Substance Name":"Ciprofloxacin","IUPAC Name":"1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C17H18FN3O3","SMILES":"OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O","InChI":"InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)","InChIKey":"MYSWGUAQZAJSOK-UHFFFAOYSA-N","Average Mass":331.347,"Monoisotopic Mass":331.13322}
{"CAS":"559-74-0","Substance Name":"Friedelin","IUPAC Name":"(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-Octamethylicosahydropicen-3(2H)-one","Molecular Formula":"C30H50O","SMILES":"[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C","InChI":"InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1","InChIKey":"OFMXGFHWLZPCFL-SVRPQWSVSA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"39846-28-1","Substance Name":"2-Fluoro-2-oxo-5,5-dimethyl-1,3,2-dioxaphosphorinane","Molecular Formula":"C5H10FO3P","SMILES":"CC1(C)COP(F)(=O)OC1","InChI":"InChI=1S/C5H10FO3P/c1-5(2)3-8-10(6,7)9-4-5/h3-4H2,1-2H3","InChIKey":"XJISJBVVETYAMI-UHFFFAOYSA-N","Average Mass":168.104,"Monoisotopic Mass":168.03516}
{"CAS":"2230716-98-8","Substance Name":"5-Methoxymethylone","Molecular Formula":"C12H15NO4","SMILES":"CNC(C)C(=O)C1=CC(OC)=C2OCOC2=C1","InChI":"InChI=1/C12H15NO4/c1-7(13-2)11(14)8-4-9(15-3)12-10(5-8)16-6-17-12/h4-5,7,13H,6H2,1-3H3","InChIKey":"MPMHRFOOZMFFBD-UHFFFAOYNA-N","Average Mass":237.255,"Monoisotopic Mass":237.10011}
{"CAS":"109229-58-5","Substance Name":"Englitazone","IUPAC Name":"5-[(2-Benzyl-3,4-dihydro-2H-1-benzopyran-6-yl)methyl]-1,3-thiazolidine-2,4-dione","Molecular Formula":"C20H19NO3S","SMILES":"O=C1NC(=O)C(CC2=CC=C3OC(CC4=CC=CC=C4)CCC3=C2)S1","InChI":"InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)","InChIKey":"MVDXXGIBARMXSA-UHFFFAOYSA-N","Average Mass":353.44,"Monoisotopic Mass":353.10856}
{"CAS":"1120-21-4","Substance Name":"Undecane","IUPAC Name":"Undecane","Molecular Formula":"C11H24","SMILES":"CCCCCCCCCCC","InChI":"InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3","InChIKey":"RSJKGSCJYJTIGS-UHFFFAOYSA-N","Average Mass":156.313,"Monoisotopic Mass":156.1878}
{"CAS":"67-96-9","Substance Name":"Dihydrotachysterol","IUPAC Name":"(3S,5E,7E,10S,22E)-9,10-Secoergosta-5,7,22-trien-3-ol","Molecular Formula":"C28H46O","SMILES":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2\\C(CCC[C@]12C)=C\\C=C1/C[C@@H](O)CC[C@@H]1C","InChI":"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1","InChIKey":"ILYCWAKSDCYMBB-OPCMSESCSA-N","Average Mass":398.675,"Monoisotopic Mass":398.35487}
{"CAS":"158021-47-7","Substance Name":"alpha-Galactosylceramide","IUPAC Name":"N-[(2S,3S,4R)-1-(alpha-D-Galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide","Molecular Formula":"C50H99NO9","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC","InChI":"InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1","InChIKey":"VQFKFAKEUMHBLV-BYSUZVQFSA-N","Average Mass":858.34,"Monoisotopic Mass":857.73198}
{"CAS":"19710-96-4","Substance Name":"2-Nitrophenylgalactoside","Molecular Formula":"C12H15NO8","SMILES":"OC[C@H]1OC(OC2=C(C=CC=C2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12?/m1/s1","InChIKey":"KUWPCJHYPSUOFW-SCWFEDMQSA-N","Average Mass":301.251,"Monoisotopic Mass":301.07977}
{"CAS":"7550-45-0","Substance Name":"Titanium tetrachloride","IUPAC Name":"Titanium(4+) tetrachloride","Molecular Formula":"Cl4Ti","SMILES":"Cl[Ti](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Ti/h4*1H;/q;;;;+4/p-4","InChIKey":"XJDNKRIXUMDJCW-UHFFFAOYSA-J","Average Mass":189.67,"Monoisotopic Mass":187.82335}
{"CAS":"84-82-2","Substance Name":"1,6-Dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione","IUPAC Name":"1,6-Dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione","Molecular Formula":"C7H7N5O2","SMILES":"CN1N=CN=C2C(=O)N(C)C(=O)N=C12","InChI":"InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3","InChIKey":"SLGRAIAQIAUZAQ-UHFFFAOYSA-N","Average Mass":193.166,"Monoisotopic Mass":193.05997}
{"CAS":"10043-83-1","Substance Name":"Magnesium phosphate"}
{"CAS":"3568-00-1","Substance Name":"6-Chloro-3-(3-methylpentan-2-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","IUPAC Name":"6-Chloro-3-(3-methylpentan-2-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C13H20ClN3O4S2","SMILES":"CCC(C)C(C)C1NC2=CC(Cl)=C(C=C2S(=O)(=O)N1)S(N)(=O)=O","InChI":"InChI=1S/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)","InChIKey":"KJLLKLRVCJAFRY-UHFFFAOYSA-N","Average Mass":381.89,"Monoisotopic Mass":381.05838}
{"CAS":"25154-52-3","Substance Name":"n-Nonylphenol","Molecular Formula":"C15H24O","SMILES":"CCCCCCCCCC1=CC=CC=C1.O* |c:11,13,t:9,lp:15:2,m:16:13.14.12|","Average Mass":220.356,"Monoisotopic Mass":220.18272}
{"CAS":"86811-09-8","Substance Name":"Litoxetine","IUPAC Name":"4-[(Naphthalen-2-yl)methoxy]piperidine","Molecular Formula":"C16H19NO","SMILES":"C(OC1CCNCC1)C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2","InChIKey":"MJJDYOLPMGIWND-UHFFFAOYSA-N","Average Mass":241.334,"Monoisotopic Mass":241.14666}
{"CAS":"3710-30-3","Substance Name":"1,7-Octadiene","IUPAC Name":"Octa-1,7-diene","Molecular Formula":"C8H14","SMILES":"C=CCCCCC=C","InChI":"InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2","InChIKey":"XWJBRBSPAODJER-UHFFFAOYSA-N","Average Mass":110.2,"Monoisotopic Mass":110.10955}
{"CAS":"681440-83-5","Substance Name":"Methyl, 1,3-phenylenebis-, ion(1-)","Molecular Formula":"C8H7","SMILES":"[CH2]C1=CC([CH2])=C[C-]=C1","InChI":"InChI=1S/C8H7/c1-7-4-3-5-8(2)6-7/h4-6H,1-2H2/q-1","InChIKey":"WRGAGELOWLDFLC-UHFFFAOYSA-N","Average Mass":103.145,"Monoisotopic Mass":103.05532}
{"CAS":"55869-99-3","Substance Name":"alpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester","Molecular Formula":"C17H23NO4","SMILES":"CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1","InChI":"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1","InChIKey":"WTQYWNWRJNXDEG-RBZJEDDUSA-N","Average Mass":305.374,"Monoisotopic Mass":305.16271}
{"CAS":"271780-64-4","Substance Name":"LY 393558","IUPAC Name":"1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}-6-(methanesulfonyl)-3-(propan-2-yl)-3,4-dihydro-2lambda~6~,1,3-benzothiadiazine-2,2(1H)-dione","Molecular Formula":"C26H31FN4O4S2","SMILES":"CC(C)N1CC2=C(C=CC(=C2)S(C)(=O)=O)N(CCN2CCC(=CC2)C2=CNC3=C2C=CC(F)=C3)S1(=O)=O","InChI":"InChI=1S/C26H31FN4O4S2/c1-18(2)31-17-20-14-22(36(3,32)33)5-7-26(20)30(37(31,34)35)13-12-29-10-8-19(9-11-29)24-16-28-25-15-21(27)4-6-23(24)25/h4-8,14-16,18,28H,9-13,17H2,1-3H3","InChIKey":"QUSLYAPLTMMCFE-UHFFFAOYSA-N","Average Mass":546.68,"Monoisotopic Mass":546.17708}
{"CAS":"79146-56-8","Substance Name":"beta-Methylfentanyl","IUPAC Name":"N-Phenyl-N-[1-(2-phenylpropyl)piperidin-4-yl]propanamide","Molecular Formula":"C23H30N2O","SMILES":"CCC(=O)N(C1CCN(CC(C)C2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3","InChIKey":"UXIGUKSHASXDNI-UHFFFAOYSA-N","Average Mass":350.506,"Monoisotopic Mass":350.23581}
{"CAS":"12065-36-0","Substance Name":"Germanium nitride"}
{"CAS":"1130489-79-0","Substance Name":"Tetrakis(dihydrogen-kappaH1,kappaH2)dihydrolanthanum","Molecular Formula":"H10La","SMILES":"[H-].[H-].[La++].[H][H].[H][H].[H][H].[H][H]","InChI":"InChI=1S/La.4H2.2H/h;4*1H;;/q+2;;;;;2*-1","InChIKey":"WFKPBHQBRYWAKL-UHFFFAOYSA-N","Average Mass":148.985,"Monoisotopic Mass":148.98461}
{"CAS":"83386-35-0","Substance Name":"Tifluadom","IUPAC Name":"N-{[5-(2-Fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}thiophene-3-carboxamide","Molecular Formula":"C22H20FN3OS","SMILES":"CN1C(CNC(=O)C2=CSC=C2)CN=C(C2=CC=CC=C2F)C2=CC=CC=C12","InChI":"InChI=1/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)","InChIKey":"NPGABYHTDVGGJK-UHFFFAOYSA-N","Average Mass":393.48,"Monoisotopic Mass":393.13111}
{"CAS":"152239-46-8","Substance Name":"N-(1-Methyl-1H-indol-5-yl)-N′-(3-methyl-5-isothiazolyl)urea","IUPAC Name":"N-(1-Methyl-1H-indol-5-yl)-N'-(3-methyl-1,2-thiazol-5-yl)urea","Molecular Formula":"C14H14N4OS","SMILES":"CN1C=CC2=CC(NC(=O)NC3=CC(C)=NS3)=CC=C12","InChI":"InChI=1S/C14H14N4OS/c1-9-7-13(20-17-9)16-14(19)15-11-3-4-12-10(8-11)5-6-18(12)2/h3-8H,1-2H3,(H2,15,16,19)","InChIKey":"USFUFHFQWXDVMH-UHFFFAOYSA-N","Average Mass":286.35,"Monoisotopic Mass":286.08883}
{"CAS":"470-82-6","Substance Name":"1,8-Cineol","IUPAC Name":"1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane","Molecular Formula":"C10H18O","SMILES":"CC12CCC(CC1)C(C)(C)O2","InChI":"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3","InChIKey":"WEEGYLXZBRQIMU-UHFFFAOYSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"15600-49-4","Substance Name":"Iron(III) iodide","IUPAC Name":"Iron(3+) triiodide","Molecular Formula":"FeI3","SMILES":"[Fe+3].[I-].[I-].[I-]","InChI":"InChI=1S/Fe.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"HEJPGFRXUXOTGM-UHFFFAOYSA-K","Average Mass":436.558,"Monoisotopic Mass":436.64835}
{"CAS":"15214-89-8","Substance Name":"2-Acrylamido-2-methyl-1-propanesulfonic acid","IUPAC Name":"2-Methyl-2-[(prop-2-enoyl)amino]propane-1-sulfonic acid","Molecular Formula":"C7H13NO4S","SMILES":"CC(C)(CS(O)(=O)=O)NC(=O)C=C","InChI":"InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)","InChIKey":"XHZPRMZZQOIPDS-UHFFFAOYSA-N","Average Mass":207.24,"Monoisotopic Mass":207.05653}
{"CAS":"77-02-1","Substance Name":"Aprobarbital","IUPAC Name":"5-(Propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C10H14N2O3","SMILES":"CC(C)C1(CC=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)","InChIKey":"UORJNBVJVRLXMQ-UHFFFAOYSA-N","Average Mass":210.233,"Monoisotopic Mass":210.10044}
{"CAS":"130518-19-3","Substance Name":"Ampelopsin B","IUPAC Name":"(1S,7S,11bS)-1,7-Bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulene-4,8,10-triol","Molecular Formula":"C28H22O6","SMILES":"OC1=CC=C(C=C1)[C@H]1OC2=C3[C@@H]1C1=CC(O)=CC(O)=C1[C@@H](CC3=CC(O)=C2)C1=CC=C(O)C=C1","InChI":"InChI=1S/C28H22O6/c29-17-5-1-14(2-6-17)21-10-16-9-19(31)13-24-25(16)27(22-11-20(32)12-23(33)26(21)22)28(34-24)15-3-7-18(30)8-4-15/h1-9,11-13,21,27-33H,10H2/t21-,27-,28+/m0/s1","InChIKey":"JJCVXDDMIRXVJA-YNOBPPCASA-N","Average Mass":454.478,"Monoisotopic Mass":454.14164}
{"CAS":"92990-90-4","Substance Name":"Azapride","IUPAC Name":"4-Azido-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide","Molecular Formula":"C20H22ClN5O2","SMILES":"COC1=CC(N=[N+]=[N-])=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1","InChI":"InChI=1S/C20H22ClN5O2/c1-28-19-12-18(24-25-22)17(21)11-16(19)20(27)23-15-7-9-26(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,23,27)","InChIKey":"CKKHIIXHAWWTNP-UHFFFAOYSA-N","Average Mass":399.88,"Monoisotopic Mass":399.1462}
{"CAS":"1072833-77-2","Substance Name":"Ixazomib","Molecular Formula":"C14H19BCl2N2O4","SMILES":"CC(C)C[C@H](NC(=O)CNC(=O)C1=CC(Cl)=CC=C1Cl)B(O)O","InChI":"InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1","InChIKey":"MXAYKZJJDUDWDS-LBPRGKRZSA-N","Average Mass":361.03,"Monoisotopic Mass":360.08149}
{"CAS":"27890-58-0","Substance Name":"Tetraazidosilane","Molecular Formula":"N12Si","SMILES":"[N-]=[N+]=N[Si](N=[N+]=[N-])(N=[N+]=[N-])N=[N+]=[N-]","InChI":"InChI=1S/N12Si/c1-5-9-13(10-6-2,11-7-3)12-8-4","InChIKey":"SZJFGTWFLXTOHF-UHFFFAOYSA-N","Average Mass":196.169,"Monoisotopic Mass":196.01381}
{"CAS":"4233-33-4","Substance Name":"4-Phenyl-1,2,4-triazoline-3,5-dione","IUPAC Name":"4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione","Molecular Formula":"C8H5N3O2","SMILES":"O=C1N=NC(=O)N1C1=CC=CC=C1","InChI":"InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H","InChIKey":"ISULLEUFOQSBGY-UHFFFAOYSA-N","Average Mass":175.147,"Monoisotopic Mass":175.03818}
{"CAS":"50402-56-7","Substance Name":"5-(2-Aminoethylamino)naphthalene-1-sulphonic acid","IUPAC Name":"5-[(2-Aminoethyl)amino]naphthalene-1-sulfonic acid","Molecular Formula":"C12H14N2O3S","SMILES":"NCCNC1=CC=CC2=C1C=CC=C2S(O)(=O)=O","InChI":"InChI=1S/C12H14N2O3S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)","InChIKey":"SJQRQOKXQKVJGJ-UHFFFAOYSA-N","Average Mass":266.32,"Monoisotopic Mass":266.07251}
{"CAS":"50-01-1","Substance Name":"Guanidine monohydrochloride","IUPAC Name":"Guanidine--hydrogen chloride (1/1)","Molecular Formula":"CH6ClN3","SMILES":"Cl.NC(N)=N","InChI":"InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H","InChIKey":"PJJJBBJSCAKJQF-UHFFFAOYSA-N","Average Mass":95.53,"Monoisotopic Mass":95.02502}
{"CAS":"620-67-7","Substance Name":"1,2,3-Propanetriyl triheptanoate","IUPAC Name":"Propane-1,2,3-triyl triheptanoate","Molecular Formula":"C24H44O6","SMILES":"CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC","InChI":"InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3","InChIKey":"PJHKBYALYHRYSK-UHFFFAOYSA-N","Average Mass":428.61,"Monoisotopic Mass":428.31379}
{"CAS":"14890-42-7","Substance Name":"Curium(III) bromide","Molecular Formula":"Br3Cm","SMILES":"[Br-].[Br-].[Br-].[Cm+3]","InChI":"InChI=1S/3BrH.Cm/h3*1H;/q;;;+3/p-3","InChIKey":"ZXAOWYWOCFJKHY-UHFFFAOYSA-K","Average Mass":486.712,"Monoisotopic Mass":483.755}
{"CAS":"147568-66-9","Substance Name":"Carmoterol","Molecular Formula":"C21H24N2O4","SMILES":"COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC=C(O)C3=C2C=CC(=O)N3)C=C1","InChI":"InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1","InChIKey":"IHOXNOQMRZISPV-YJYMSZOUSA-N","Average Mass":368.433,"Monoisotopic Mass":368.17361}
{"CAS":"140842-58-6","Substance Name":"Azafullerene (C59N)"}
{"CAS":"12063-39-7","Substance Name":"Greigite (Fe3S4)","IUPAC Name":"Iron(2+) iron(3+) sulfide (1/2/4)","Molecular Formula":"Fe3S4","SMILES":"[S--].[S--].[S--].[S--].[Fe++].[Fe+3].[Fe+3]","InChI":"InChI=1S/3Fe.4S/q+2;2*+3;4*-2","InChIKey":"UHUWQCGPGPPDDT-UHFFFAOYSA-N","Average Mass":295.78,"Monoisotopic Mass":295.69309}
{"CAS":"3544-35-2","Substance Name":"Iproclozide [INN:BAN:DCF]","IUPAC Name":"2-(4-Chlorophenoxy)-N'-(propan-2-yl)acetohydrazide","Molecular Formula":"C11H15ClN2O2","SMILES":"CC(C)NNC(=O)COC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)","InChIKey":"GGECDTUJZOXAAR-UHFFFAOYSA-N","Average Mass":242.7,"Monoisotopic Mass":242.0822}
{"CAS":"30431-54-0","Substance Name":"Bis(2,4,5-trichloro-6-carbopentoxyphenyl) oxalate","IUPAC Name":"Bis{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenyl} ethanedioate","Molecular Formula":"C26H24Cl6O8","SMILES":"CCCCCOC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1OC(=O)C(=O)OC1=C(Cl)C=C(Cl)C(Cl)=C1C(=O)OCCCCC","InChI":"InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11-15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3","InChIKey":"TZZLVFUOAYMTHA-UHFFFAOYSA-N","Average Mass":677.17,"Monoisotopic Mass":673.96023}
{"CAS":"1078-21-3","Substance Name":"Benzenepropanoic acid, .beta.-(aminomethyl)-","IUPAC Name":"4-Amino-3-phenylbutanoic acid","Molecular Formula":"C10H13NO2","SMILES":"NCC(CC(O)=O)C1=CC=CC=C1","InChI":"InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)","InChIKey":"DAFOCGYVTAOKAJ-UHFFFAOYSA-N","Average Mass":179.219,"Monoisotopic Mass":179.09463}
{"CAS":"139-85-5","Substance Name":"Protocatechualdehyde","IUPAC Name":"3,4-Dihydroxybenzaldehyde","Molecular Formula":"C7H6O3","SMILES":"OC1=C(O)C=C(C=O)C=C1","InChI":"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H","InChIKey":"IBGBGRVKPALMCQ-UHFFFAOYSA-N","Average Mass":138.122,"Monoisotopic Mass":138.03169}
{"CAS":"89365-50-4","Substance Name":"Salmeterol","IUPAC Name":"2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol","Molecular Formula":"C25H37NO4","SMILES":"OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1","InChI":"InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2","InChIKey":"GIIZNNXWQWCKIB-UHFFFAOYSA-N","Average Mass":415.574,"Monoisotopic Mass":415.27226}
{"CAS":"NOCAS_1045795","Substance Name":"N-(3'-Fluoropropyl)-3beta-(4'-chlorophenyl)-2β-(3'-phenylisoxazol-5'-yl)nortropane","Molecular Formula":"C25H26ClFN2O","SMILES":"FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C1=CC=C(Cl)C=C1)C1=CC(=NO1)C1=CC=CC=C1","InChI":"InChI=1S/C25H26ClFN2O/c26-19-9-7-17(8-10-19)21-15-20-11-12-23(29(20)14-4-13-27)25(21)24-16-22(28-30-24)18-5-2-1-3-6-18/h1-3,5-10,16,20-21,23,25H,4,11-15H2/t20-,21+,23+,25-/m0/s1","InChIKey":"PEFGYCYPBHWUJP-JIEYXDDVSA-N","Average Mass":424.94,"Monoisotopic Mass":424.17177}
{"CAS":"102-32-9","Substance Name":"3,4-Dihydroxyphenylacetic acid","IUPAC Name":"(3,4-Dihydroxyphenyl)acetic acid","Molecular Formula":"C8H8O4","SMILES":"OC(=O)CC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)","InChIKey":"CFFZDZCDUFSOFZ-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"134390-72-0","Substance Name":"N-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)tricyclo(3.3.1.13,7)decane-1-carboxamide","Molecular Formula":"C26H39N3O2","SMILES":"COC1=C(C=CC=C1)N1CCN(CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1","InChI":"InChI=1S/C26H39N3O2/c1-31-24-7-3-2-6-23(24)29-12-10-28(11-13-29)9-5-4-8-27-25(30)26-17-20-14-21(18-26)16-22(15-20)19-26/h2-3,6-7,20-22H,4-5,8-19H2,1H3,(H,27,30)","InChIKey":"PRZPXKIXNNNNCD-UHFFFAOYSA-N","Average Mass":425.617,"Monoisotopic Mass":425.30423}
{"CAS":"930-68-7","Substance Name":"2-Cyclohexen-1-one","IUPAC Name":"Cyclohex-2-en-1-one","Molecular Formula":"C6H8O","SMILES":"O=C1CCCC=C1","InChI":"InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2","InChIKey":"FWFSEYBSWVRWGL-UHFFFAOYSA-N","Average Mass":96.129,"Monoisotopic Mass":96.05751}
{"CAS":"25532-79-0","Substance Name":"1-Methyl-4-[(2E)-6-methyl-2,5-heptadien-2-yl]cyclohexene","Molecular Formula":"C15H24","SMILES":"CC(C)=CC\\C=C(/C)C1CCC(C)=CC1","InChI":"InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+","InChIKey":"YHBUQBJHSRGZNF-VGOFMYFVSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"292-04-6","Substance Name":"1H-1,4-Diazepine","IUPAC Name":"1H-1,4-Diazepine","Molecular Formula":"C5H6N2","SMILES":"N1C=CC=NC=C1","InChI":"InChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h1-6H","InChIKey":"POXWDTQUDZUOGP-UHFFFAOYSA-N","Average Mass":94.117,"Monoisotopic Mass":94.0531}
{"CAS":"115-38-8","Substance Name":"Mephobarbital","IUPAC Name":"5-Ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C13H14N2O3","SMILES":"CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)","InChIKey":"ALARQZQTBTVLJV-UHFFFAOYSA-N","Average Mass":246.266,"Monoisotopic Mass":246.10044}
{"CAS":"352-53-4","Substance Name":"P-Methylphosphonofluoridic acid 1,3-dimethylbutyl ester","IUPAC Name":"4-Methylpentan-2-yl methylphosphonofluoridate","Molecular Formula":"C7H16FO2P","SMILES":"CC(C)CC(C)OP(C)(F)=O","InChI":"InChI=1/C7H16FO2P/c1-6(2)5-7(3)10-11(4,8)9/h6-7H,5H2,1-4H3","InChIKey":"LIGOYZROSKEIPK-UHFFFAOYNA-N","Average Mass":182.175,"Monoisotopic Mass":182.0872}
{"CAS":"10377-66-9","Substance Name":"Nitric acid, manganese(2+) salt (2:1)","IUPAC Name":"Manganese(2+) dinitrate","Molecular Formula":"MnN2O6","SMILES":"[Mn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Mn.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"MIVBAHRSNUNMPP-UHFFFAOYSA-N","Average Mass":178.946,"Monoisotopic Mass":178.91368}
{"CAS":"148461-14-7","Substance Name":"(-)(4S)-2-[2-(Diphenylphosphino)phenyl]-4-(2-propyl)oxazoline","IUPAC Name":"(4S)-2-[2-(Diphenylphosphanyl)phenyl]-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole","Molecular Formula":"C24H24NOP","SMILES":"CC(C)[C@H]1COC(=N1)C1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H24NOP/c1-18(2)22-17-26-24(25-22)21-15-9-10-16-23(21)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,22H,17H2,1-2H3/t22-/m1/s1","InChIKey":"OUQSAXROROGQEE-JOCHJYFZSA-N","Average Mass":373.436,"Monoisotopic Mass":373.15955}
{"CAS":"14116-69-9","Substance Name":"Vicianose","IUPAC Name":"6-O-alpha-L-Arabinopyranosyl-D-glucopyranose","Molecular Formula":"C11H20O10","SMILES":"O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1","InChIKey":"QYNRIDLOTGRNML-ULAALWPKSA-N","Average Mass":312.271,"Monoisotopic Mass":312.10565}
{"CAS":"96-48-0","Substance Name":"gamma-Butyrolactone","IUPAC Name":"Oxolan-2-one","Molecular Formula":"C4H6O2","SMILES":"O=C1CCCO1","InChI":"InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2","InChIKey":"YEJRWHAVMIAJKC-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"23964-58-1","Substance Name":"Articaine","IUPAC Name":"Methyl 4-methyl-3-[(N-propylalanyl)amino]thiophene-2-carboxylate","Molecular Formula":"C13H20N2O3S","SMILES":"CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC","InChI":"InChI=1/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)","InChIKey":"QTGIAADRBBLJGA-UHFFFAOYSA-N","Average Mass":284.37,"Monoisotopic Mass":284.11946}
{"CAS":"1310-61-8","Substance Name":"Potassium sulfide (K(SH))","IUPAC Name":"Potassium hydrosulfide","Molecular Formula":"HKS","SMILES":"S[K]","InChI":"InChI=1S/K.H2S/h;1H2/q+1;/p-1","InChIKey":"ZOCLAPYLSUCOGI-UHFFFAOYSA-M","Average Mass":72.17,"Monoisotopic Mass":71.9436}
{"CAS":"104-51-8","Substance Name":"Butylbenzene","IUPAC Name":"Butylbenzene","Molecular Formula":"C10H14","SMILES":"CCCCC1=CC=CC=C1","InChI":"InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3","InChIKey":"OCKPCBLVNKHBMX-UHFFFAOYSA-N","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"495-19-2","Substance Name":"Norarecoline","IUPAC Name":"Methyl 1,2,5,6-tetrahydropyridine-3-carboxylate","Molecular Formula":"C7H11NO2","SMILES":"COC(=O)C1=CCCNC1","InChI":"InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3","InChIKey":"DYPLDWLIOGXSSE-UHFFFAOYSA-N","Average Mass":141.17,"Monoisotopic Mass":141.07898}
{"CAS":"10589-79-4","Substance Name":"17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dipropanoate","IUPAC Name":"17-Methyl-5alpha,6alpha-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dipropanoate","Molecular Formula":"C23H27NO5","SMILES":"[H][C@@]12OC3=C(OC(=O)CC)C=CC4=C3[C@@]11CCN(C)C([H])(C4)[C@]1([H])C=C[C@]2([H])OC(=O)CC","InChI":"InChI=1S/C23H27NO5/c1-4-18(25)27-16-8-6-13-12-15-14-7-9-17(28-19(26)5-2)22-23(14,10-11-24(15)3)20(13)21(16)29-22/h6-9,14-15,17,22H,4-5,10-12H2,1-3H3/t14-,15?,17-,22-,23-/m0/s1","InChIKey":"MTPLCRHXXMCRGG-SQEFCJGSSA-N","Average Mass":397.471,"Monoisotopic Mass":397.18892}
{"CAS":"13469-98-2","Substance Name":"Yttrium bromide (YBr3)","IUPAC Name":"Yttrium tribromide","Molecular Formula":"Br3Y","SMILES":"Br[Y](Br)Br","InChI":"InChI=1S/3BrH.Y/h3*1H;/q;;;+3/p-3","InChIKey":"FSDCGXUNLWDJNL-UHFFFAOYSA-K","Average Mass":328.618,"Monoisotopic Mass":325.66085}
{"CAS":"116-30-3","Substance Name":"Rhodoxanthin","IUPAC Name":"(6E,6'E,8E,8'E,10E,10'E,12E,12'E,14E,14'E)-4,4'-Didehydro-beta,beta-carotene-3,3'-dione","Molecular Formula":"C40H50O2","SMILES":"C\\C(\\C=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C1\\C(C)=CC(=O)CC1(C)C)=C/C=C/C(/C)=C/C=C1/C(C)=CC(=O)CC1(C)C","InChI":"InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-","InChIKey":"VWXMLZQUDPCJPL-ZDHAIZATSA-N","Average Mass":562.838,"Monoisotopic Mass":562.38108}
{"CAS":"174689-39-5","Substance Name":"SR 59230A","IUPAC Name":"Oxalic acid--(2S)-1-(2-ethylphenoxy)-3-{[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}propan-2-ol (1/1)","Molecular Formula":"C23H29NO6","SMILES":"OC(=O)C(O)=O.CCC1=C(OC[C@@H](O)CN[C@H]2CCCC3=C2C=CC=C3)C=CC=C1","InChI":"InChI=1/C21H27NO2.C2H2O4/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20;3-1(4)2(5)6/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3;(H,3,4)(H,5,6)/t18-,20-;/s2","InChIKey":"XTBQNQMNFXNGLR-MKSBGGEFSA-N","Average Mass":415.486,"Monoisotopic Mass":415.19949}
{"CAS":"6708-35-6","Substance Name":"[(3S)-3-Amino-3-carboxypropyl](dimethyl)sulfanium","IUPAC Name":"[(3S)-3-Amino-3-carboxypropyl](dimethyl)sulfaniumato","Molecular Formula":"C6H14NO2S","SMILES":"C[S+](C)CC[C@H](N)C(O)=O","InChI":"InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1","InChIKey":"YDBYJHTYSHBBAU-YFKPBYRVSA-O","Average Mass":164.24,"Monoisotopic Mass":164.07398}
{"CAS":"379215-96-0","Substance Name":"1-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-one","IUPAC Name":"1-{2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-one","Molecular Formula":"C24H27FN2O2","SMILES":"CC1(C)C(=O)N(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C2=CC=CC=C12","InChI":"InChI=1S/C24H27FN2O2/c1-24(2)20-5-3-4-6-21(20)27(23(24)29)16-15-26-13-11-18(12-14-26)22(28)17-7-9-19(25)10-8-17/h3-10,18H,11-16H2,1-2H3","InChIKey":"KDXISMANFPJVJY-UHFFFAOYSA-N","Average Mass":394.49,"Monoisotopic Mass":394.20566}
{"CAS":"120020-26-0","Substance Name":"β-Artelinic acid","IUPAC Name":"4-({[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]oxy}methyl)benzoic acid","Molecular Formula":"C23H30O7","SMILES":"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC3=CC=C(C=C3)C(O)=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4","InChI":"InChI=1S/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25)/t13-,14-,17+,18+,20+,21-,22-,23-/m1/s1","InChIKey":"UVNHKOOJXSALHN-ILQPJIFQSA-N","Average Mass":418.486,"Monoisotopic Mass":418.19915}
{"CAS":"18457-54-0","Substance Name":"Diadinoxanthin","IUPAC Name":"(3R,3'S,5'R,6'S)-7,8-Didehydro-5',6'-dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol","Molecular Formula":"C40H54O3","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)C#CC1=C(C)C[C@@H](O)CC1(C)C","InChI":"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1","InChIKey":"OGHZCSINIMWCSB-GHIQLMQGSA-N","Average Mass":582.869,"Monoisotopic Mass":582.4073}
{"CAS":"61-52-9","Substance Name":"Dipropyltryptamine","IUPAC Name":"N-[2-(1H-Indol-3-yl)ethyl]-N-propylpropan-1-amine","Molecular Formula":"C16H24N2","SMILES":"CCCN(CCC)CCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3","InChIKey":"BOOQTIHIKDDPRW-UHFFFAOYSA-N","Average Mass":244.382,"Monoisotopic Mass":244.19395}
{"CAS":"10026-01-4","Substance Name":"Osmium tetrachloride","IUPAC Name":"Osmium(4+) tetrachloride","Molecular Formula":"Cl4Os","SMILES":"Cl[Os](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Os/h4*1H;/q;;;;+4/p-4","InChIKey":"IHUHXSNGMLUYES-UHFFFAOYSA-J","Average Mass":332.03,"Monoisotopic Mass":331.83689}
{"CAS":"7783-30-4","Substance Name":"Mercury(I) iodide","Molecular Formula":"HgI","SMILES":"I[Hg]","InChI":"InChI=1S/Hg.HI/h;1H/q+1;/p-1","InChIKey":"QKEOZZYXWAIQFO-UHFFFAOYSA-M","Average Mass":327.49,"Monoisotopic Mass":328.87511}
{"CAS":"64739-76-0","Substance Name":"1-Iodomorphine","IUPAC Name":"1-Iodo-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-3,6alpha-diol","Molecular Formula":"C17H18INO3","SMILES":"CN1CC[C@@]23[C@H]4OC5=C2C(C[C@@H]1[C@@H]3C=C[C@@H]4O)=C(I)C=C5O","InChI":"InChI=1S/C17H18INO3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(21)7-10(18)8(14(15)17)6-11(9)19/h2-3,7,9,11-12,16,20-21H,4-6H2,1H3/t9-,11+,12-,16-,17-/m0/s1","InChIKey":"YFXOJQFZAJTGHD-GLWLLPOHSA-N","Average Mass":411.239,"Monoisotopic Mass":411.03314}
{"CAS":"9001-62-1","Substance Name":"Triacylglycerol lipase"}
{"CAS":"NOCAS_1030412","Substance Name":"Malvidin glucoside-ethyl-catechin","Molecular Formula":"C41H43O17","SMILES":"COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C(C)C3=C(O)C=C(O)C4=C3CC(C(O)C4)C3=CC(O)=C(O)C=C3)C(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C41H42O17/c1-15(33-20-9-18(16-4-5-22(43)26(47)6-16)23(44)10-19(20)24(45)12-27(33)48)34-28(49)13-25(46)21-11-31(56-41-38(53)37(52)36(51)32(14-42)57-41)39(58-40(21)34)17-7-29(54-2)35(50)30(8-17)55-3/h4-8,11-13,15,18,23,32,36-38,41-42,44,51-53H,9-10,14H2,1-3H3,(H6-,43,45,46,47,48,49,50)/p+1/t15?,18?,23?,32-,36-,37+,38-,41-/m1/s1","InChIKey":"PDKUNOMSMBMTCT-BDXLLLNFSA-O","Average Mass":807.777,"Monoisotopic Mass":807.24948}
{"CAS":"134-96-3","Substance Name":"Syringaldehyde","IUPAC Name":"4-Hydroxy-3,5-dimethoxybenzaldehyde","Molecular Formula":"C9H10O4","SMILES":"COC1=CC(C=O)=CC(OC)=C1O","InChI":"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3","InChIKey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","Average Mass":182.175,"Monoisotopic Mass":182.05791}
{"CAS":"28047-15-6","Substance Name":"Phenylacetylglutamine","IUPAC Name":"N~2~-(Phenylacetyl)-L-glutamine","Molecular Formula":"C13H16N2O4","SMILES":"NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1","InChIKey":"JFLIEFSWGNOPJJ-JTQLQIEISA-N","Average Mass":264.281,"Monoisotopic Mass":264.11101}
{"CAS":"97205-34-0","Substance Name":"(+/-)-Nebracetam","IUPAC Name":"4-(Aminomethyl)-1-benzylpyrrolidin-2-one","Molecular Formula":"C12H16N2O","SMILES":"NCC1CN(CC2=CC=CC=C2)C(=O)C1","InChI":"InChI=1/C12H16N2O/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2","InChIKey":"LCAFGJGYCUMTGS-UHFFFAOYSA-N","Average Mass":204.273,"Monoisotopic Mass":204.12626}
{"CAS":"2800-34-2","Substance Name":"10-Formyltetrahydropteroylglutamic acid","IUPAC Name":"N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid","Molecular Formula":"C20H23N7O7","SMILES":"NC1=NC(=O)C2=C(NCC(CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1","InChI":"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11?,13-/m0/s1","InChIKey":"AUFGTPPARQZWDO-YUZLPWPTSA-N","Average Mass":473.446,"Monoisotopic Mass":473.1659}
{"CAS":"291-69-0","Substance Name":"1H-Azepine","IUPAC Name":"1H-Azepine","Molecular Formula":"C6H7N","SMILES":"N1C=CC=CC=C1","InChI":"InChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-7H","InChIKey":"XYOVOXDWRFGKEX-UHFFFAOYSA-N","Average Mass":93.129,"Monoisotopic Mass":93.05785}
{"CAS":"639-43-0","Substance Name":"Akuammicine","IUPAC Name":"Methyl (19E)-2,16-didehydrocur-19-en-17-oate","Molecular Formula":"C20H22N2O2","SMILES":"[H][C@@]12C[C@@]3([H])\\C(CN1CC[C@]21C(NC2=C1C=CC=C2)=C3C(=O)OC)=C/C","InChI":"InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1","InChIKey":"AGZMFTKKLPHOMT-DUJTVWLASA-N","Average Mass":322.408,"Monoisotopic Mass":322.16813}
{"CAS":"64397-10-0","Substance Name":"Sibiricine","Molecular Formula":"C20H17NO6","SMILES":"CN1CCC2=CC3=C(OCO3)C=C2C11C(O)C2=C(C=CC3=C2OCO3)C1=O","InChI":"InChI=1/C20H17NO6/c1-21-5-4-10-6-14-15(26-8-25-14)7-12(10)20(21)18(22)11-2-3-13-17(27-9-24-13)16(11)19(20)23/h2-3,6-7,19,23H,4-5,8-9H2,1H3","InChIKey":"BQZZTMXCHPNTCL-UHFFFAOYSA-N","Average Mass":367.357,"Monoisotopic Mass":367.10559}
{"CAS":"93-04-9","Substance Name":"2-Methoxynaphthalene","IUPAC Name":"2-Methoxynaphthalene","Molecular Formula":"C11H10O","SMILES":"COC1=CC2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3","InChIKey":"LUZDYPLAQQGJEA-UHFFFAOYSA-N","Average Mass":158.2,"Monoisotopic Mass":158.07316}
{"CAS":"417716-92-8","Substance Name":"Lenvatinib","IUPAC Name":"4-{3-Chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide","Molecular Formula":"C21H19ClN4O4","SMILES":"COC1=CC2=NC=CC(OC3=CC(Cl)=C(NC(=O)NC4CC4)C=C3)=C2C=C1C(N)=O","InChI":"InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)","InChIKey":"WOSKHXYHFSIKNG-UHFFFAOYSA-N","Average Mass":426.86,"Monoisotopic Mass":426.10948}
{"CAS":"123-42-2","Substance Name":"Diacetone alcohol","IUPAC Name":"4-Hydroxy-4-methylpentan-2-one","Molecular Formula":"C6H12O2","SMILES":"CC(=O)CC(C)(C)O","InChI":"InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3","InChIKey":"SWXVUIWOUIDPGS-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"952016-78-3","Substance Name":"1,3-Benzodioxolyl-N-methylpentanamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-methylpentan-2-amine","Molecular Formula":"C13H19NO2","SMILES":"CCCC(CC1=CC2=C(OCO2)C=C1)NC","InChI":"InChI=1S/C13H19NO2/c1-3-4-11(14-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3","InChIKey":"PZVRSDBLMSXDCX-UHFFFAOYSA-N","Average Mass":221.3,"Monoisotopic Mass":221.14158}
{"CAS":"7173-51-5","Substance Name":"Didecyldimethylammonium chloride","IUPAC Name":"N-Decyl-N,N-dimethyldecan-1-aminium chloride","Molecular Formula":"C22H48ClN","SMILES":"[Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC","InChI":"InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1","InChIKey":"RUPBZQFQVRMKDG-UHFFFAOYSA-M","Average Mass":362.08,"Monoisotopic Mass":361.34753}
{"CAS":"15060-55-6","Substance Name":"Ammonium tetrasulfidomolybdate(2-)","IUPAC Name":"Diammonium tetrakis(sulfido)molybdate(2-)","Molecular Formula":"H8MoN2S4","SMILES":"[NH4+].[NH4+].S=[Mo--](=S)(=S)=S","InChI":"InChI=1S/Mo.2H3N.4S/h;2*1H3;;;;/q-2;;;;;;/p+2","InChIKey":"PDAXSLIRCAICGW-UHFFFAOYSA-P","Average Mass":260.27,"Monoisotopic Mass":261.86244}
{"CAS":"513-78-0","Substance Name":"Carbonic acid, cadmium salt (1:1)","IUPAC Name":"Cadmium carbonate","Molecular Formula":"CCdO3","SMILES":"[Cd++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Cd/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"GKDXQAKPHKQZSC-UHFFFAOYSA-L","Average Mass":172.422,"Monoisotopic Mass":173.88811}
{"CAS":"NOCAS_1336064","Substance Name":"3-Carboxy-2,3-dihydroxypropanoate","Molecular Formula":"C4H5O6","SMILES":"OC(C(O)C([O-])=O)C(O)=O","InChI":"InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1","InChIKey":"FEWJPZIEWOKRBE-UHFFFAOYSA-M","Average Mass":149.079,"Monoisotopic Mass":149.00916}
{"CAS":"135730-55-1","Substance Name":"Taxinine M","IUPAC Name":"(2R,5S,7S,9R,10S)-2,7,9,10-Tetrakis(acetyloxy)-5,11-dihydroxy-14-oxo-12,17-epoxytax-4(20)-en-19-yl benzoate","Molecular Formula":"C35H42O14","SMILES":"[H][C@]1(O)C[C@]([H])(OC(C)=O)[C@]2(COC(=O)C3=CC=CC=C3)[C@@]([H])(C1=C)[C@@]([H])(OC(C)=O)[C@]1([H])C(=O)C[C@]3(C)OC[C@]1(C)[C@@]3(O)[C@@]([H])(OC(C)=O)[C@]2([H])OC(C)=O","InChI":"InChI=1S/C35H42O14/c1-17-23(40)13-25(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)26(17)28(47-19(3)37)27-24(41)14-33(7)35(43,32(27,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23,25-30,40,43H,1,13-16H2,2-7H3/t23-,25-,26-,27-,28+,29-,30-,32-,33+,34+,35+/m0/s1","InChIKey":"NLPSSNXRGVDJMP-UPOVXEBDSA-N","Average Mass":686.707,"Monoisotopic Mass":686.25746}
{"CAS":"76-22-2","Substance Name":"Camphor","IUPAC Name":"1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one","Molecular Formula":"C10H16O","SMILES":"CC1(C)C2CCC1(C)C(=O)C2","InChI":"InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3","InChIKey":"DSSYKIVIOFKYAU-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"5231-89-0","Substance Name":"Squaramide","IUPAC Name":"3,4-Diaminocyclobut-3-ene-1,2-dione","Molecular Formula":"C4H4N2O2","SMILES":"NC1=C(N)C(=O)C1=O","InChI":"InChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h5-6H2","InChIKey":"WUACDRFRFTWMHE-UHFFFAOYSA-N","Average Mass":112.088,"Monoisotopic Mass":112.02728}
{"CAS":"7013-45-8","Substance Name":"Bacillosamine","IUPAC Name":"2,4-Diamino-2,4,6-trideoxy-D-glucose","Molecular Formula":"C6H14N2O3","SMILES":"C[C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)C=O","InChI":"InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1","InChIKey":"UOKKJQVOZSYEJM-JGWLITMVSA-N","Average Mass":162.189,"Monoisotopic Mass":162.10044}
{"CAS":"155206-00-1","Substance Name":"Bimatoprost","IUPAC Name":"(5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide","Molecular Formula":"C25H37NO4","SMILES":"CCNC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)CCC1=CC=CC=C1","InChI":"InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1","InChIKey":"AQOKCDNYWBIDND-FTOWTWDKSA-N","Average Mass":415.574,"Monoisotopic Mass":415.27226}
{"CAS":"130853-76-8","Substance Name":"5-Methyl-3-{2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-one","IUPAC Name":"5-Methyl-3-{2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-one","Molecular Formula":"C35H64O7","SMILES":"CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O","InChI":"InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3","InChIKey":"XNODZYPOIPVPRF-UHFFFAOYSA-N","Average Mass":596.89,"Monoisotopic Mass":596.4652}
{"CAS":"434-05-9","Substance Name":"Methenolone acetate","IUPAC Name":"1-Methyl-3-oxo-5alpha-androst-1-en-17beta-yl acetate","Molecular Formula":"C22H32O3","SMILES":"[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C=C(C)[C@]12C","InChI":"InChI=1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1","InChIKey":"PGAUJQOPTMSERF-QWQRBHLCSA-N","Average Mass":344.495,"Monoisotopic Mass":344.23514}
{"CAS":"618-41-7","Substance Name":"Benzenesulfinic acid","IUPAC Name":"Benzenesulfinic acid","Molecular Formula":"C6H6O2S","SMILES":"OS(=O)C1=CC=CC=C1","InChI":"InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)","InChIKey":"JEHKKBHWRAXMCH-UHFFFAOYSA-N","Average Mass":142.17,"Monoisotopic Mass":142.00885}
{"CAS":"996-70-3","Substance Name":"Tetrakis(dimethylamino)ethylene","IUPAC Name":"N~1~,N~1~,N~2~,N~2~,N'~1~,N'~1~,N'~2~,N'~2~-Octamethylethene-1,1,2,2-tetramine","Molecular Formula":"C10H24N4","SMILES":"CN(C)C(N(C)C)=C(N(C)C)N(C)C","InChI":"InChI=1S/C10H24N4/c1-11(2)9(12(3)4)10(13(5)6)14(7)8/h1-8H3","InChIKey":"CBXRMKZFYQISIV-UHFFFAOYSA-N","Average Mass":200.33,"Monoisotopic Mass":200.2001}
{"CAS":"62504-55-6","Substance Name":"Oliveroline hydrochloride","IUPAC Name":"(7aS,8S)-7-Methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-ol--hydrogen chloride (1/1)","Molecular Formula":"C18H18ClNO3","SMILES":"Cl.[H][C@@]12[C@@H](O)C3=CC=CC=C3C3=C1C(CCN2C)=CC1=C3OCO1","InChI":"InChI=1/C18H17NO3.ClH/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15;/h2-5,8,16-17,20H,6-7,9H2,1H3;1H/t16-,17-;/s2","InChIKey":"SMCWYRTZZQNLFM-BEGSFVIJNA-N","Average Mass":331.8,"Monoisotopic Mass":331.09752}
{"CAS":"96-47-9","Substance Name":"2-Methyltetrahydrofuran","IUPAC Name":"2-Methyloxolane","Molecular Formula":"C5H10O","SMILES":"CC1CCCO1","InChI":"InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3","InChIKey":"JWUJQDFVADABEY-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"1716-60-5","Substance Name":"1-(2-Fluorophenyl)propan-2-amine","IUPAC Name":"1-(2-Fluorophenyl)propan-2-amine","Molecular Formula":"C9H12FN","SMILES":"CC(N)CC1=CC=CC=C1F","InChI":"InChI=1/C9H12FN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3","InChIKey":"GDSXNLDTQFFIEU-UHFFFAOYSA-N","Average Mass":153.2,"Monoisotopic Mass":153.09538}
{"CAS":"20749-68-2","Substance Name":"C.I. Solvent Red 135","IUPAC Name":"8,9,10,11-Tetrachloro-12H-isoindolo[2,1-a]perimidin-12-one","Molecular Formula":"C18H6Cl4N2O","SMILES":"ClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)N1C2=NC2=C3C(C=CC=C13)=CC=C2","InChI":"InChI=1S/C18H6Cl4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H","InChIKey":"UBZVRROHBDDCQY-UHFFFAOYSA-N","Average Mass":408.06,"Monoisotopic Mass":405.92342}
{"CAS":"2565-01-7","Substance Name":"Nantenine","IUPAC Name":"(6aS)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H,10H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline","Molecular Formula":"C20H21NO4","SMILES":"COC1=C(OC)C2=C3[C@H](CC4=CC5=C(OCO5)C=C24)N(C)CCC3=C1","InChI":"InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1","InChIKey":"WSVWKHTVFGTTKJ-AWEZNQCLSA-N","Average Mass":339.391,"Monoisotopic Mass":339.14706}
{"CAS":"19287-45-7","Substance Name":"Diborane","Molecular Formula":"B2H6","SMILES":"[BH2]1[H][BH2][H]1","InChI":"InChI=1S/B2H6/c1-3-2-4-1/h1-2H2","InChIKey":"KLDBIFITUCWVCC-UHFFFAOYSA-N","Average Mass":27.67,"Monoisotopic Mass":28.06556}
{"CAS":"103-12-8","Substance Name":"Sulfamidochrysoidine","IUPAC Name":"4-[(E)-(2,4-Diaminophenyl)diazenyl]benzene-1-sulfonamide","Molecular Formula":"C12H13N5O2S","SMILES":"NC1=CC(N)=C(C=C1)\\N=N\\C1=CC=C(C=C1)S(N)(=O)=O","InChI":"InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+","InChIKey":"ABBQGOCHXSPKHJ-WUKNDPDISA-N","Average Mass":291.33,"Monoisotopic Mass":291.079}
{"CAS":"76824-35-6","Substance Name":"Famotidine","IUPAC Name":"3-[({2-[(Diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide","Molecular Formula":"C8H15N7O2S3","SMILES":"NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1","InChI":"InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)","InChIKey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","Average Mass":337.44,"Monoisotopic Mass":337.04494}
{"CAS":"6106-24-7","Substance Name":"Sodium 2,3-dihydroxybutanedioate--water (2/1/2)","IUPAC Name":"Sodium (2R,3R)-2,3-dihydroxybutanedioate--water (2/1/2)","Molecular Formula":"C4H8Na2O8","SMILES":"O.O.[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O","InChI":"InChI=1/C4H6O6.2Na.2H2O/c5-1(3(7)8)2(6)4(9)10;;;;/h1-2,5-6H,(H,7,8)(H,9,10);;;2*1H2/q;2*+1;;/p-2/t1-,2-;;;;/s2","InChIKey":"FGJLAJMGHXGFDE-UDMGOBQRNA-L","Average Mass":230.08,"Monoisotopic Mass":230.00146}
{"CAS":"39705-49-2","Substance Name":"Americium bromide (AmBr2)","Molecular Formula":"AmBr2","SMILES":"[Br-].[Br-].[Am++]","InChI":"InChI=1S/Am.2BrH/h;2*1H/q+2;;/p-2","InChIKey":"HSYWRKBZFLQIJZ-UHFFFAOYSA-L","Average Mass":402.808,"Monoisotopic Mass":400.837}
{"CAS":"15606-71-0","Substance Name":"Calcium(I) chloride","Molecular Formula":"CaClH","SMILES":"[Cl-].[CaH+]","InChI":"InChI=1S/Ca.ClH.H/h;1H;/q+1;;/p-1","InChIKey":"YFYOOLNONZFJEC-UHFFFAOYSA-M","Average Mass":76.54,"Monoisotopic Mass":75.93927}
{"CAS":"1302-83-6","Substance Name":"Lazurite"}
{"CAS":"189683-28-1","Substance Name":"2-[(Benzylamino)methyl]-2,3,8,9-tetrahydro-7H-1,4-dioxino[2,3-e]indol-8-one","IUPAC Name":"2-[(Benzylamino)methyl]-2,3,7,9-tetrahydro-8H-[1,4]dioxino[2,3-e]indol-8-one","Molecular Formula":"C18H18N2O3","SMILES":"O=C1CC2=C3OC(CNCC4=CC=CC=C4)COC3=CC=C2N1","InChI":"InChI=1/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)","InChIKey":"DYJIKHYBKVODAC-UHFFFAOYSA-N","Average Mass":310.353,"Monoisotopic Mass":310.13174}
{"CAS":"469-59-0","Substance Name":"Jervine","IUPAC Name":"(22S,23R)-3beta-Hydroxy-17beta-17,23-epoxyveratraman-11-one","Molecular Formula":"C27H39NO3","SMILES":"[H][C@@]12C[C@H](C)CN[C@@]1([H])[C@@H](C)[C@@]1(CC[C@]3([H])C(C(=O)[C@@]4([H])[C@@]3([H])CC=C3C[C@@H](O)CC[C@]43C)=C1C)O2","InChI":"InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1","InChIKey":"CLEXYFLHGFJONT-DNMILWOZSA-N","Average Mass":425.613,"Monoisotopic Mass":425.29299}
{"CAS":"60021-32-1","Substance Name":"4-Hydroxyestriol","IUPAC Name":"Estra-1(10),2,4-triene-3,4,16alpha,17beta-tetrol","Molecular Formula":"C18H24O4","SMILES":"[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(O)=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24O4/c1-18-7-6-10-9-4-5-14(19)16(21)12(9)3-2-11(10)13(18)8-15(20)17(18)22/h4-5,10-11,13,15,17,19-22H,2-3,6-8H2,1H3/t10-,11-,13+,15-,17+,18+/m1/s1","InChIKey":"KKXSCWWODCABHQ-OZPBLJIJSA-N","Average Mass":304.386,"Monoisotopic Mass":304.16746}
{"CAS":"2231-57-4","Substance Name":"Thiocarbazide","IUPAC Name":"Hydrazinecarbothiohydrazide","Molecular Formula":"CH6N4S","SMILES":"NNC(=S)NN","InChI":"InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)","InChIKey":"LJTFFORYSFGNCT-UHFFFAOYSA-N","Average Mass":106.15,"Monoisotopic Mass":106.03132}
{"CAS":"12116-83-5","Substance Name":"Zirconocene","Molecular Formula":"C10H10Zr","SMILES":"[Zr].c1cccc1.c1cccc1","Average Mass":221.414,"Monoisotopic Mass":219.98295}
{"CAS":"541-41-3","Substance Name":"Ethyl chloroformate","IUPAC Name":"Ethyl carbonochloridate","Molecular Formula":"C3H5ClO2","SMILES":"CCOC(Cl)=O","InChI":"InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3","InChIKey":"RIFGWPKJUGCATF-UHFFFAOYSA-N","Average Mass":108.52,"Monoisotopic Mass":107.99781}
{"CAS":"846-50-4","Substance Name":"Temazepam","IUPAC Name":"7-Chloro-3-hydroxy-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H13ClN2O2","SMILES":"CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3","InChIKey":"SEQDDYPDSLOBDC-UHFFFAOYSA-N","Average Mass":300.74,"Monoisotopic Mass":300.06655}
{"CAS":"11120-02-8","Substance Name":"Starch, phosphate"}
{"CAS":"552-41-0","Substance Name":"2'-Hydroxy-4'-methoxyacetophenone","IUPAC Name":"1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one","Molecular Formula":"C9H10O3","SMILES":"COC1=CC=C(C(C)=O)C(O)=C1","InChI":"InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3","InChIKey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"224-41-9","Substance Name":"Dibenz[a,j]anthracene","IUPAC Name":"Benzo[m]tetraphene","Molecular Formula":"C22H14","SMILES":"C1=CC=C2C(C=CC3=CC4=C(C=C23)C2=CC=CC=C2C=C4)=C1","InChI":"InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H","InChIKey":"KLIHYVJAYWCEDM-UHFFFAOYSA-N","Average Mass":278.354,"Monoisotopic Mass":278.10955}
{"CAS":"144-80-9","Substance Name":"Sulfacetamide","IUPAC Name":"N-(4-Aminobenzene-1-sulfonyl)acetamide","Molecular Formula":"C8H10N2O3S","SMILES":"CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)","InChIKey":"SKIVFJLNDNKQPD-UHFFFAOYSA-N","Average Mass":214.24,"Monoisotopic Mass":214.04121}
{"CAS":"74723-10-7","Substance Name":"5-(2-Fluorophenyl)-7-nitro-3H-1,4-benzodiazepine-2,3-diol","IUPAC Name":"5-(2-Fluorophenyl)-7-nitro-3H-1,4-benzodiazepine-2,3-diol","Molecular Formula":"C15H10FN3O4","SMILES":"OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(=C2)N(=O)=O)N=C1O","InChI":"InChI=1S/C15H10FN3O4/c16-11-4-2-1-3-9(11)13-10-7-8(19(22)23)5-6-12(10)17-14(20)15(21)18-13/h1-7,15,21H,(H,17,20)","InChIKey":"UHFIFTRHLBAWGY-UHFFFAOYSA-N","Average Mass":315.26,"Monoisotopic Mass":315.06553}
{"CAS":"110101-66-1","Substance Name":"Tirilazad","IUPAC Name":"21-{4-[2,6-Di(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione","Molecular Formula":"C38H52N6O2","SMILES":"[H][C@@]12C[C@@H](C)[C@H](C(=O)CN3CCN(CC3)C3=NC(=NC(=C3)N3CCCC3)N3CCCC3)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1","InChIKey":"RBKASMJPSJDQKY-RBFSKHHSSA-N","Average Mass":624.874,"Monoisotopic Mass":624.41517}
{"CAS":"13168-24-6","Substance Name":"3-O-alpha-D-Galactopyranosyl-D-galactose","IUPAC Name":"3-O-alpha-D-Galactopyranosyl-D-galactose","Molecular Formula":"C12H22O11","SMILES":"OC[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)C=O","InChI":"InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7+,8+,9+,10-,11-,12-/m1/s1","InChIKey":"YGEHCIVVZVBCLE-FSYGUOKUSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"3253-60-9","Substance Name":"2,2'-Decamethylenebis(1,2,3,4-tetrahydro)-6,7-dimethoxy-2-methyl-1-veratrylisoquinolium methylsulfate","Molecular Formula":"C54H80N2O16S2","SMILES":"COS([O-])(=O)=O.COS([O-])(=O)=O.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCCCCCCCCC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2","InChI":"InChI=1/C52H74N2O8.2CH4O4S/c1-53(27-23-39-33-49(59-7)51(61-9)35-41(39)43(53)29-37-19-21-45(55-3)47(31-37)57-5)25-17-15-13-11-12-14-16-18-26-54(2)28-24-40-34-50(60-8)52(62-10)36-42(40)44(54)30-38-20-22-46(56-4)48(32-38)58-6;2*1-5-6(2,3)4/h19-22,31-36,43-44H,11-18,23-30H2,1-10H3;2*1H3,(H,2,3,4)/q+2;;/p-2","InChIKey":"LADQAYSLFLCKOD-UHFFFAOYNA-L","Average Mass":1077.35,"Monoisotopic Mass":1076.49493}
{"CAS":"101526-83-4","Substance Name":"Sematilide","IUPAC Name":"N-[2-(Diethylamino)ethyl]-4-[(methanesulfonyl)amino]benzamide","Molecular Formula":"C14H23N3O3S","SMILES":"CCN(CC)CCNC(=O)C1=CC=C(NS(C)(=O)=O)C=C1","InChI":"InChI=1S/C14H23N3O3S/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18)","InChIKey":"KHYPYQZQJSBPIX-UHFFFAOYSA-N","Average Mass":313.42,"Monoisotopic Mass":313.14601}
{"CAS":"NOCAS_1027105","Substance Name":"Tungsten(VI) oxytetrafluoride","Molecular Formula":"F4H4OW","SMILES":"F.F.F.F.O=[W]","InChI":"InChI=1S/4FH.O.W/h4*1H;;","InChIKey":"NGKVXLAPSYULSX-UHFFFAOYSA-N","Average Mass":279.86,"Monoisotopic Mass":279.97076}
{"CAS":"468-65-5","Substance Name":"Buthalital","IUPAC Name":"5-(2-Methylpropyl)-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione","Molecular Formula":"C11H16N2O2S","SMILES":"CC(C)CC1(CC=C)C(=O)NC(=S)NC1=O","InChI":"InChI=1S/C11H16N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)","InChIKey":"QHJOIAXHOQIPJT-UHFFFAOYSA-N","Average Mass":240.32,"Monoisotopic Mass":240.09325}
{"CAS":"96-80-0","Substance Name":"N,N-Diisopropylaminoethanol","IUPAC Name":"2-[Di(propan-2-yl)amino]ethan-1-ol","Molecular Formula":"C8H19NO","SMILES":"CC(C)N(CCO)C(C)C","InChI":"InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3","InChIKey":"ZYWUVGFIXPNBDL-UHFFFAOYSA-N","Average Mass":145.246,"Monoisotopic Mass":145.14666}
{"CAS":"273-77-8","Substance Name":"Benzo-1,2,3-thiadiazole","IUPAC Name":"1,2,3-Benzothiadiazole","Molecular Formula":"C6H4N2S","SMILES":"S1N=NC2=CC=CC=C12","InChI":"InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-8-9-6/h1-4H","InChIKey":"FNQJDLTXOVEEFB-UHFFFAOYSA-N","Average Mass":136.17,"Monoisotopic Mass":136.00952}
{"CAS":"55843-86-2","Substance Name":"p-Imidazo(1,2-a)pyridin-2-ylhydratropic acid","IUPAC Name":"2-[4-(Imidazo[1,2-a]pyridin-2-yl)phenyl]propanoic acid","Molecular Formula":"C16H14N2O2","SMILES":"CC(C(O)=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1","InChI":"InChI=1/C16H14N2O2/c1-11(16(19)20)12-5-7-13(8-6-12)14-10-18-9-3-2-4-15(18)17-14/h2-11H,1H3,(H,19,20)","InChIKey":"OJGQFYYLKNCIJD-UHFFFAOYSA-N","Average Mass":266.3,"Monoisotopic Mass":266.10553}
{"CAS":"6901-60-6","Substance Name":"Saringosterol","Molecular Formula":"C29H48O2","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)(C=C)C(C)C","InChI":"InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1","InChIKey":"OPGVEUGCNGNPSX-SVSQYMGHSA-N","Average Mass":428.701,"Monoisotopic Mass":428.36543}
{"CAS":"4485-12-5","Substance Name":"Lithium octadecanoate","IUPAC Name":"Lithium octadecanoate","Molecular Formula":"C18H35LiO2","SMILES":"[Li+].CCCCCCCCCCCCCCCCCC([O-])=O","InChI":"InChI=1S/C18H36O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1","InChIKey":"HGPXWXLYXNVULB-UHFFFAOYSA-M","Average Mass":290.42,"Monoisotopic Mass":290.27971}
{"CAS":"1066-51-9","Substance Name":"Aminomethylphosphonic acid","IUPAC Name":"(Aminomethyl)phosphonic acid","Molecular Formula":"CH6NO3P","SMILES":"NCP(O)(O)=O","InChI":"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)","InChIKey":"MGRVRXRGTBOSHW-UHFFFAOYSA-N","Average Mass":111.037,"Monoisotopic Mass":111.00853}
{"CAS":"560-09-8","Substance Name":"Camphoric acid, (-)-","IUPAC Name":"(1S,3R)-1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid","Molecular Formula":"C10H16O4","SMILES":"CC1(C)[C@@H](CC[C@]1(C)C(O)=O)C(O)=O","InChI":"InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/m0/s1","InChIKey":"LSPHULWDVZXLIL-QUBYGPBYSA-N","Average Mass":200.234,"Monoisotopic Mass":200.10486}
{"CAS":"254-60-4","Substance Name":"1,8-Naphthyridine","IUPAC Name":"1,8-Naphthyridine","Molecular Formula":"C8H6N2","SMILES":"C1=CC2=C(N=C1)N=CC=C2","InChI":"InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H","InChIKey":"FLBAYUMRQUHISI-UHFFFAOYSA-N","Average Mass":130.15,"Monoisotopic Mass":130.0531}
{"CAS":"141626-36-0","Substance Name":"Dronedarone","IUPAC Name":"N-(2-Butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide","Molecular Formula":"C31H44N2O5S","SMILES":"CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=CC=C(NS(C)(=O)=O)C=C12","InChI":"InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3","InChIKey":"ZQTNQVWKHCQYLQ-UHFFFAOYSA-N","Average Mass":556.76,"Monoisotopic Mass":556.29709}
{"CAS":"75-03-6","Substance Name":"Ethane, iodo-","IUPAC Name":"Iodoethane","Molecular Formula":"C2H5I","SMILES":"CCI","InChI":"InChI=1S/C2H5I/c1-2-3/h2H2,1H3","InChIKey":"HVTICUPFWKNHNG-UHFFFAOYSA-N","Average Mass":155.966,"Monoisotopic Mass":155.9436}
{"CAS":"5982-99-0","Substance Name":"Androstane-​3,​17-​dione","IUPAC Name":"Androstane-3,17-dione","Molecular Formula":"C19H28O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12?,14-,15-,16-,18-,19-/m0/s1","InChIKey":"RAJWOBJTTGJROA-RNQTWYFASA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"54406-48-3","Substance Name":"Empenthrin","IUPAC Name":"(4E)-4-Methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C18H26O2","SMILES":"CC\\C=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C","InChI":"InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+","InChIKey":"YUGWDVYLFSETPE-JLHYYAGUSA-N","Average Mass":274.404,"Monoisotopic Mass":274.19328}
{"CAS":"NOCAS_1030094","Substance Name":"Dimethylamidophosphoric dicyanide","Molecular Formula":"C4H6N3OP","SMILES":"CN(C)P(=O)(C#N)C#N","InChI":"InChI=1S/C4H6N3OP/c1-7(2)9(8,3-5)4-6/h1-2H3","InChIKey":"REFCDSGCMMWWTR-UHFFFAOYSA-N","Average Mass":143.086,"Monoisotopic Mass":143.02485}
{"CAS":"201730-11-2","Substance Name":"(S)-3,4-DCPG","IUPAC Name":"4-[(S)-Amino(carboxy)methyl]benzene-1,2-dicarboxylic acid","Molecular Formula":"C10H9NO6","SMILES":"N[C@H](C(O)=O)C1=CC(C(O)=O)=C(C=C1)C(O)=O","InChI":"InChI=1S/C10H9NO6/c11-7(10(16)17)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,7H,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1","InChIKey":"IJVMOGKBEVRBPP-ZETCQYMHSA-N","Average Mass":239.183,"Monoisotopic Mass":239.04299}
{"CAS":"123039-93-0","Substance Name":"Dihydrexidine","IUPAC Name":"(6aS,12bR)-5,6,6a,7,8,12b-Hexahydrobenzo[a]phenanthridine-10,11-diol","Molecular Formula":"C17H17NO2","SMILES":"[H][C@]12CCC3=C(C=C(O)C(O)=C3)[C@]1([H])C1=C(CN2)C=CC=C1","InChI":"InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m0/s1","InChIKey":"BGOQGUHWXBGXJW-YOEHRIQHSA-N","Average Mass":267.328,"Monoisotopic Mass":267.12593}
{"CAS":"579482-31-8","Substance Name":"4-[3-(2,6-Dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one","Molecular Formula":"C24H20F3N3O","SMILES":"CC1=CC(=CC(C)=N1)C1=CC=CC(=C1)C1=NC2=C(NC(=O)C1)C=C(C(C)=C2)C(F)(F)F","InChI":"InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)","InChIKey":"LYTVXCQQTLUEQR-UHFFFAOYSA-N","Average Mass":423.439,"Monoisotopic Mass":423.15585}
{"CAS":"52-67-5","Substance Name":"D-Penicillamine","IUPAC Name":"3-Sulfanyl-D-valine","Molecular Formula":"C5H11NO2S","SMILES":"CC(C)(S)[C@@H](N)C(O)=O","InChI":"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1","InChIKey":"VVNCNSJFMMFHPL-VKHMYHEASA-N","Average Mass":149.21,"Monoisotopic Mass":149.05105}
{"CAS":"58-89-9","Substance Name":"Lindane","IUPAC Name":"(1R,2S,3r,4R,5S,6r)-1,2,3,4,5,6-Hexachlorocyclohexane","Molecular Formula":"C6H6Cl6","SMILES":"Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl","InChI":"InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+","InChIKey":"JLYXXMFPNIAWKQ-GNIYUCBRSA-N","Average Mass":290.81,"Monoisotopic Mass":287.86007}
{"CAS":"21018-84-8","Substance Name":"Amarogentin","Molecular Formula":"C29H30O13","SMILES":"[H][C@@]1(O[C@@H]2OC=C3C(=O)OCC[C@@]3([H])[C@H]2C=C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=C(O)C=C(O)C=C1C1=CC=CC(O)=C1","InChI":"InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1","InChIKey":"DBOVHQOUSDWAPQ-WTONXPSSSA-N","Average Mass":586.546,"Monoisotopic Mass":586.16864}
{"CAS":"87-08-1","Substance Name":"Penicillin V","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C16H18N2O5S","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1","InChIKey":"BPLBGHOLXOTWMN-MBNYWOFBSA-N","Average Mass":350.39,"Monoisotopic Mass":350.09364}
{"CAS":"1201438-56-3","Substance Name":"Duvelisib","IUPAC Name":"8-Chloro-2-phenyl-3-{(1S)-1-[(7H-purin-6-yl)amino]ethyl}isoquinolin-1(2H)-one","Molecular Formula":"C22H17ClN6O","SMILES":"C[C@H](NC1=NC=NC2=C1NC=N2)C1=CC2=C(C(Cl)=CC=C2)C(=O)N1C1=CC=CC=C1","InChI":"InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1","InChIKey":"SJVQHLPISAIATJ-ZDUSSCGKSA-N","Average Mass":416.87,"Monoisotopic Mass":416.11524}
{"CAS":"557-61-9","Substance Name":"1-Octacosanol","IUPAC Name":"Octacosan-1-ol","Molecular Formula":"C28H58O","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCO","InChI":"InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3","InChIKey":"CNNRPFQICPFDPO-UHFFFAOYSA-N","Average Mass":410.771,"Monoisotopic Mass":410.44877}
{"CAS":"3929-81-5","Substance Name":"3-Phenyl-1H-indol-1-amine","IUPAC Name":"3-Phenyl-1H-indol-1-amine","Molecular Formula":"C14H12N2","SMILES":"NN1C=C(C2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1S/C14H12N2/c15-16-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)16/h1-10H,15H2","InChIKey":"SZBSSFJINJSGMH-UHFFFAOYSA-N","Average Mass":208.264,"Monoisotopic Mass":208.10005}
{"CAS":"174391-92-5","Substance Name":"Mozenavir","IUPAC Name":"(4R,5S,6S,7R)-1,3-Bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one","Molecular Formula":"C33H36N4O3","SMILES":"NC1=CC=CC(CN2[C@H](CC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](CC3=CC=CC=C3)N(CC3=CC(N)=CC=C3)C2=O)=C1","InChI":"InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1","InChIKey":"KYRSNWPSSXSNEP-ZRTHHSRSSA-N","Average Mass":536.676,"Monoisotopic Mass":536.27874}
{"CAS":"106-24-1","Substance Name":"(2E)-3,7-Dimethyl-2,6-octadien-1-ol","IUPAC Name":"(2E)-3,7-Dimethylocta-2,6-dien-1-ol","Molecular Formula":"C10H18O","SMILES":"CC(C)=CCC\\C(C)=C\\CO","InChI":"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+","InChIKey":"GLZPCOQZEFWAFX-JXMROGBWSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"108214-28-4","Substance Name":"[(3bS,5aS,7R,8R,10aR,10bS)-7-Methoxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl]methanol","IUPAC Name":"[(3bS,5aS,7R,8R,10aR,10bS)-7-Methoxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl]methanol","Molecular Formula":"C21H30O3","SMILES":"CO[C@]1(CO)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3","InChI":"InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1","InChIKey":"BDVVNPOGDNWUOI-GVOJMRIRSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"82768-85-2","Substance Name":"Quinaprilat","IUPAC Name":"(3S)-2-{N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid","Molecular Formula":"C23H26N2O5","SMILES":"C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O","InChI":"InChI=1/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/s2","InChIKey":"FLSLEGPOVLMJMN-YSSFQJQWSA-N","Average Mass":410.47,"Monoisotopic Mass":410.18417}
{"CAS":"1755-52-8","Substance Name":"6-Ethyl-4'-methoxy-5-methyl-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-carboxylato","IUPAC Name":"6-Ethyl-4'-methoxy-5-methyl-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-carboxylic acid","Molecular Formula":"C17H22O3","SMILES":"CCC1=C(CCC(C1C)C(O)=O)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)","InChIKey":"VJKVHUZOVAWKEB-UHFFFAOYSA-N","Average Mass":274.36,"Monoisotopic Mass":274.1569}
{"CAS":"41570-61-0","Substance Name":"Tulobuterol","IUPAC Name":"2-(tert-Butylamino)-1-(2-chlorophenyl)ethan-1-ol","Molecular Formula":"C12H18ClNO","SMILES":"CC(C)(C)NCC(O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3","InChIKey":"YREYLAVBNPACJM-UHFFFAOYSA-N","Average Mass":227.73,"Monoisotopic Mass":227.10769}
{"CAS":"18933-05-6","Substance Name":"Manganese hydroxide (Mn(OH)2)","IUPAC Name":"Manganese(2+) dihydroxide","Molecular Formula":"H2MnO2","SMILES":"O[Mn]O","InChI":"InChI=1S/Mn.2H2O/h;2*1H2/q+2;;/p-2","InChIKey":"IPJKJLXEVHOKSE-UHFFFAOYSA-L","Average Mass":88.952,"Monoisotopic Mass":88.94352}
{"CAS":"1027161-33-6","Substance Name":"2,5-Dimethoxy-N-[(2-methoxyphenyl)methyl]-4-(trifluoromethyl)benzeneethanamine","IUPAC Name":"2-[2,5-Dimethoxy-4-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C19H22F3NO3","SMILES":"COC1=CC=CC=C1CNCCC1=CC(OC)=C(C=C1OC)C(F)(F)F","InChI":"InChI=1S/C19H22F3NO3/c1-24-16-7-5-4-6-14(16)12-23-9-8-13-10-18(26-3)15(19(20,21)22)11-17(13)25-2/h4-7,10-11,23H,8-9,12H2,1-3H3","InChIKey":"FBHVTQIAHOTPAM-UHFFFAOYSA-N","Average Mass":369.384,"Monoisotopic Mass":369.15518}
{"CAS":"139-12-8","Substance Name":"Acetic acid, aluminum salt (3:1)","IUPAC Name":"Aluminium triacetate","Molecular Formula":"C6H9AlO6","SMILES":"[Al+3].CC([O-])=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/3C2H4O2.Al/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3","InChIKey":"WCOATMADISNSBV-UHFFFAOYSA-K","Average Mass":204.114,"Monoisotopic Mass":204.02145}
{"CAS":"1082110-00-6","Substance Name":"3,4-Dimethylmethcathinone","IUPAC Name":"1-(3,4-Dimethylphenyl)-2-(methylamino)propan-1-one","Molecular Formula":"C12H17NO","SMILES":"CNC(C)C(=O)C1=CC(C)=C(C)C=C1","InChI":"InChI=1/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3","InChIKey":"IBZRXTVDTGVBIS-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"14240-75-6","Substance Name":"Tetraethylammonium tetrachloroferrate","IUPAC Name":"N,N,N-Triethylethanaminium tetrachloridoferrate(1-)","Molecular Formula":"C8H20Cl4FeN","SMILES":"Cl[Fe-](Cl)(Cl)Cl.CC[N+](CC)(CC)CC","InChI":"InChI=1S/C8H20N.4ClH.Fe/c1-5-9(6-2,7-3)8-4;;;;;/h5-8H2,1-4H3;4*1H;/q+1;;;;;+3/p-4","InChIKey":"QOQUNYOKJSALRF-UHFFFAOYSA-J","Average Mass":327.9,"Monoisotopic Mass":325.96992}
{"CAS":"712-08-3","Substance Name":"5-Fluoro-alpha-methyltryptamine","IUPAC Name":"1-(5-Fluoro-1H-indol-3-yl)propan-2-amine","Molecular Formula":"C11H13FN2","SMILES":"CC(N)CC1=CNC2=CC=C(F)C=C12","InChI":"InChI=1/C11H13FN2/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11/h2-3,5-7,14H,4,13H2,1H3","InChIKey":"CTGFDWBZMCPVED-UHFFFAOYSA-N","Average Mass":192.237,"Monoisotopic Mass":192.10628}
{"CAS":"77-51-0","Substance Name":"Isoaminile","IUPAC Name":"4-(Dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile","Molecular Formula":"C16H24N2","SMILES":"CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1","InChI":"InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3","InChIKey":"WFLSCFISQHLEED-UHFFFAOYSA-N","Average Mass":244.382,"Monoisotopic Mass":244.19395}
{"CAS":"113079-82-6","Substance Name":"Terbequinil","IUPAC Name":"1-(Methoxymethyl)-4-oxo-N-propyl-1,4-dihydroquinoline-3-carboxamide","Molecular Formula":"C15H18N2O3","SMILES":"CCCNC(=O)C1=CN(COC)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C15H18N2O3/c1-3-8-16-15(19)12-9-17(10-20-2)13-7-5-4-6-11(13)14(12)18/h4-7,9H,3,8,10H2,1-2H3,(H,16,19)","InChIKey":"RIPDGZHPNKQLDC-UHFFFAOYSA-N","Average Mass":274.32,"Monoisotopic Mass":274.13174}
{"CAS":"14292-27-4","Substance Name":"3-Hydroxyoctanoic acid","IUPAC Name":"3-Hydroxyoctanoic acid","Molecular Formula":"C8H16O3","SMILES":"CCCCCC(O)CC(O)=O","InChI":"InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)","InChIKey":"NDPLAKGOSZHTPH-UHFFFAOYSA-N","Average Mass":160.213,"Monoisotopic Mass":160.10994}
{"CAS":"26811-41-6","Substance Name":"Luteolin glucoside","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C21H20O11","SMILES":"OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1","InChIKey":"PEFNSGRTCBGNAN-QNDFHXLGSA-N","Average Mass":448.38,"Monoisotopic Mass":448.10056}
{"CAS":"15501-85-6","Substance Name":"Thorite (Th(SiO4))","IUPAC Name":"Thorium(4+) orthosilicate","Molecular Formula":"O4SiTh","SMILES":"[Th+4].[O-][Si]([O-])([O-])[O-]","InChI":"InChI=1S/O4Si.Th/c1-5(2,3)4;/q-4;+4","InChIKey":"XSSPKPCFRBQLBU-UHFFFAOYSA-N","Average Mass":324.119,"Monoisotopic Mass":323.99465}
{"CAS":"89-81-6","Substance Name":"Piperitone","IUPAC Name":"3-Methyl-6-(propan-2-yl)cyclohex-2-en-1-one","Molecular Formula":"C10H16O","SMILES":"CC(C)C1CCC(C)=CC1=O","InChI":"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3","InChIKey":"YSTPAHQEHQSRJD-UHFFFAOYSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"137071-32-0","Substance Name":"Pimecrolimus","IUPAC Name":"(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-3-{(1E)-1-[(1R,3R,4R)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl}-8-ethyl-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,1\n7,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone","Molecular Formula":"C43H68ClNO11","SMILES":"CC[C@@H]1\\C=C(C)\\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\\C)=C\\[C@@H]1CC[C@@H](Cl)[C@@H](C1)OC","InChI":"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31+,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1","InChIKey":"KASDHRXLYQOAKZ-ZPSXYTITSA-N","Average Mass":810.46,"Monoisotopic Mass":809.44809}
{"CAS":"7693-27-8","Substance Name":"Magnesium hydride (MgH2)","Molecular Formula":"H2Mg","SMILES":"[H][Mg][H]","InChI":"InChI=1S/Mg.2H","InChIKey":"RSHAOIXHUHAZPM-UHFFFAOYSA-N","Average Mass":26.321,"Monoisotopic Mass":26.00069}
{"CAS":"NOCAS_1337001","Substance Name":"6alpha-Methyl-17alpha-bromoprogesterone","Molecular Formula":"C22H31BrO2","SMILES":"C[C@H]1C[C@H]2[C@@H]3CC[C@](Br)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12","InChI":"InChI=1S/C22H31BrO2/c1-13-11-16-17(20(3)8-5-15(25)12-19(13)20)6-9-21(4)18(16)7-10-22(21,23)14(2)24/h12-13,16-18H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1","InChIKey":"IMDRZPLSTNEVLC-HBNHAYAOSA-N","Average Mass":407.392,"Monoisotopic Mass":406.15074}
{"CAS":"4593-89-9","Substance Name":"N-Acetylmescaline","IUPAC Name":"N-[2-(3,4,5-Trimethoxyphenyl)ethyl]acetamide","Molecular Formula":"C13H19NO4","SMILES":"COC1=CC(CCNC(C)=O)=CC(OC)=C1OC","InChI":"InChI=1S/C13H19NO4/c1-9(15)14-6-5-10-7-11(16-2)13(18-4)12(8-10)17-3/h7-8H,5-6H2,1-4H3,(H,14,15)","InChIKey":"SNMFNOQKGANWHD-UHFFFAOYSA-N","Average Mass":253.298,"Monoisotopic Mass":253.13141}
{"CAS":"18471-20-0","Substance Name":"Ditazole","IUPAC Name":"2,2'-[(4,5-Diphenyl-1,3-oxazol-2-yl)azanediyl]di(ethan-1-ol)","Molecular Formula":"C19H20N2O3","SMILES":"OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2","InChIKey":"UUCMDZWCRNZCOY-UHFFFAOYSA-N","Average Mass":324.38,"Monoisotopic Mass":324.14739}
{"CAS":"1391487-83-4","Substance Name":"2-(2,5-Dimethoxy-4-(propan-2-yl)phenyl)-N-(2-methoxybenzyl)ethanamine","Molecular Formula":"C21H29NO3","SMILES":"COC1=CC=CC=C1CNCCC1=CC(OC)=C(C=C1OC)C(C)C","InChI":"InChI=1S/C21H29NO3/c1-15(2)18-13-20(24-4)16(12-21(18)25-5)10-11-22-14-17-8-6-7-9-19(17)23-3/h6-9,12-13,15,22H,10-11,14H2,1-5H3","InChIKey":"KMZZEEDFQLXSQF-UHFFFAOYSA-N","Average Mass":343.467,"Monoisotopic Mass":343.21474}
{"CAS":"220551-79-1","Substance Name":"N-(4-Chloro-2-phenoxyphenyl)-N-[[2-(1-methylethoxy)phenyl]methyl]acetamide","IUPAC Name":"N-(4-Chloro-2-phenoxyphenyl)-N-({2-[(propan-2-yl)oxy]phenyl}methyl)acetamide","Molecular Formula":"C24H24ClNO3","SMILES":"CC(C)OC1=CC=CC=C1CN(C(C)=O)C1=C(OC2=CC=CC=C2)C=C(Cl)C=C1","InChI":"InChI=1S/C24H24ClNO3/c1-17(2)28-23-12-8-7-9-19(23)16-26(18(3)27)22-14-13-20(25)15-24(22)29-21-10-5-4-6-11-21/h4-15,17H,16H2,1-3H3","InChIKey":"CGUBOFYHGYNUDL-UHFFFAOYSA-N","Average Mass":409.91,"Monoisotopic Mass":409.14447}
{"CAS":"3563-27-7","Substance Name":"7-Dehydroestradiol","IUPAC Name":"Estra-1,3,5(10),7-tetraene-3,17beta-diol","Molecular Formula":"C18H22O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3","InChI":"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1","InChIKey":"NLLMJANWPUQQTA-UBDQQSCGSA-N","Average Mass":270.372,"Monoisotopic Mass":270.16198}
{"CAS":"132036-88-5","Substance Name":"Ramosetron","IUPAC Name":"(1-Methyl-1H-indol-3-yl)[(5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methanone","Molecular Formula":"C17H17N3O","SMILES":"CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2","InChI":"InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1","InChIKey":"NTHPAPBPFQJABD-LLVKDONJSA-N","Average Mass":279.343,"Monoisotopic Mass":279.13716}
{"CAS":"27696-41-9","Substance Name":"Hypolaetin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O7","SMILES":"OC1=CC(O)=C(O)C2=C1C(=O)C=C(O2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H","InChIKey":"ASOIXDIITRKTOX-UHFFFAOYSA-N","Average Mass":302.238,"Monoisotopic Mass":302.04265}
{"CAS":"122908-91-2","Substance Name":"Polyfothine","Molecular Formula":"C15H13NO3","SMILES":"COC1=CC2=C(C=C1OC)C1=NC=CC(C)=C1C2=O","InChI":"InChI=1S/C15H13NO3/c1-8-4-5-16-14-9-6-11(18-2)12(19-3)7-10(9)15(17)13(8)14/h4-7H,1-3H3","InChIKey":"RBIBQZUFRNYSOK-UHFFFAOYSA-N","Average Mass":255.273,"Monoisotopic Mass":255.08954}
{"CAS":"557-04-0","Substance Name":"Magnesium stearate","IUPAC Name":"Magnesium dioctadecanoate","Molecular Formula":"C36H70MgO4","SMILES":"[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O","InChI":"InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2","InChIKey":"HQKMJHAJHXVSDF-UHFFFAOYSA-L","Average Mass":591.257,"Monoisotopic Mass":590.51245}
{"CAS":"106-50-3","Substance Name":"1,4-Benzenediamine","IUPAC Name":"Benzene-1,4-diamine","Molecular Formula":"C6H8N2","SMILES":"NC1=CC=C(N)C=C1","InChI":"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","InChIKey":"CBCKQZAAMUWICA-UHFFFAOYSA-N","Average Mass":108.144,"Monoisotopic Mass":108.06875}
{"CAS":"14261-75-7","Substance Name":"Cloforex","IUPAC Name":"Ethyl [1-(4-chlorophenyl)-2-methylpropan-2-yl]carbamate","Molecular Formula":"C13H18ClNO2","SMILES":"CCOC(=O)NC(C)(C)CC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C13H18ClNO2/c1-4-17-12(16)15-13(2,3)9-10-5-7-11(14)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,16)","InChIKey":"TZWKUQDQKPYNLL-UHFFFAOYSA-N","Average Mass":255.74,"Monoisotopic Mass":255.10261}
{"CAS":"176199-48-7","Substance Name":"Eglumegad","IUPAC Name":"(1S,2S,5R,6S)-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid","Molecular Formula":"C8H11NO4","SMILES":"[H][C@@]12CC[C@@](N)(C(O)=O)[C@]1([H])[C@H]2C(O)=O","InChI":"InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1","InChIKey":"VTAARTQTOOYTES-RGDLXGNYSA-N","Average Mass":185.179,"Monoisotopic Mass":185.06881}
{"CAS":"6477-64-1","Substance Name":"Lead(II) picrate","Molecular Formula":"C12H4N6O14Pb","SMILES":"[Pb++].[O-]C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O.[O-]C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/2C6H3N3O7.Pb/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h2*1-2,10H;/q;;+2/p-2","InChIKey":"MHVVRZIRWITSIP-UHFFFAOYSA-L","Average Mass":663.4,"Monoisotopic Mass":663.9552}
{"CAS":"70-25-7","Substance Name":"Methylnitronitrosoguanidine","IUPAC Name":"N-Methyl-N'-nitro-N-nitrosoguanidine","Molecular Formula":"C2H5N5O3","SMILES":"CN(N=O)C(=N)N[N+]([O-])=O","InChI":"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)","InChIKey":"VZUNGTLZRAYYDE-UHFFFAOYSA-N","Average Mass":147.094,"Monoisotopic Mass":147.03924}
{"CAS":"126-81-8","Substance Name":"5,5-Dimethyl-1,3-cyclohexanedione","IUPAC Name":"5,5-Dimethylcyclohexane-1,3-dione","Molecular Formula":"C8H12O2","SMILES":"CC1(C)CC(=O)CC(=O)C1","InChI":"InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3","InChIKey":"BADXJIPKFRBFOT-UHFFFAOYSA-N","Average Mass":140.182,"Monoisotopic Mass":140.08373}
{"CAS":"877-24-7","Substance Name":"Monopotassium phthalate","IUPAC Name":"Potassium 2-carboxybenzoate","Molecular Formula":"C8H5KO4","SMILES":"[K+].OC(=O)C1=C(C=CC=C1)C([O-])=O","InChI":"InChI=1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1","InChIKey":"IWZKICVEHNUQTL-UHFFFAOYSA-M","Average Mass":204.222,"Monoisotopic Mass":203.98249}
{"CAS":"90-01-7","Substance Name":"Salicyl alcohol","IUPAC Name":"2-(Hydroxymethyl)phenol","Molecular Formula":"C7H8O2","SMILES":"OCC1=CC=CC=C1O","InChI":"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","InChIKey":"CQRYARSYNCAZFO-UHFFFAOYSA-N","Average Mass":124.139,"Monoisotopic Mass":124.05243}
{"CAS":"55142-85-3","Substance Name":"Ticlopidine","IUPAC Name":"5-[(2-Chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine","Molecular Formula":"C14H14ClNS","SMILES":"ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2","InChI":"InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2","InChIKey":"PHWBOXQYWZNQIN-UHFFFAOYSA-N","Average Mass":263.78,"Monoisotopic Mass":263.05355}
{"CAS":"1190-49-4","Substance Name":"Homocitrulline","IUPAC Name":"N~6~-Carbamoyl-L-lysine","Molecular Formula":"C7H15N3O3","SMILES":"N[C@@H](CCCCNC(N)=O)C(O)=O","InChI":"InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1","InChIKey":"XIGSAGMEBXLVJJ-YFKPBYRVSA-N","Average Mass":189.215,"Monoisotopic Mass":189.11134}
{"CAS":"7365-44-8","Substance Name":"TES","IUPAC Name":"2-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid","Molecular Formula":"C6H15NO6S","SMILES":"OCC(CO)(CO)NCCS(O)(=O)=O","InChI":"InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)","InChIKey":"JOCBASBOOFNAJA-UHFFFAOYSA-N","Average Mass":229.25,"Monoisotopic Mass":229.06201}
{"CAS":"25376-45-8","Substance Name":"Toluenediamine"}
{"CAS":"NOCAS_1027546","Substance Name":"Bosseopentaenoic acid","Molecular Formula":"C20H30O2","SMILES":"CCCCC\\C=C/C=C/C=C/C=C\\C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-13,15-16H,2-5,14,17-19H2,1H3,(H,21,22)/b7-6-,9-8+,11-10+,13-12-,16-15-","InChIKey":"QQXWWCIEPUFZQL-JMFSJNRSSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"5961-85-3","Substance Name":"Tris(2-carboxyethyl)phosphine","IUPAC Name":"3,3',3''-Phosphanetriyltripropanoic acid","Molecular Formula":"C9H15O6P","SMILES":"OC(=O)CCP(CCC(O)=O)CCC(O)=O","InChI":"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)","InChIKey":"PZBFGYYEXUXCOF-UHFFFAOYSA-N","Average Mass":250.187,"Monoisotopic Mass":250.06062}
{"CAS":"65636-26-2","Substance Name":"(17alpha)-A'-Neo-28,30-dinorgammacerane","IUPAC Name":"3-Ethyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysene","Molecular Formula":"C28H48","SMILES":"CCC1CCC2C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC12C","InChI":"InChI=1/C28H48/c1-7-19-9-10-21-20(19)13-17-27(5)22(21)11-12-24-26(4)16-8-15-25(2,3)23(26)14-18-28(24,27)6/h19-24H,7-18H2,1-6H3","InChIKey":"RLPRHPNFVLCDPC-UHFFFAOYSA-N","Average Mass":384.692,"Monoisotopic Mass":384.3756}
{"CAS":"9087-69-8","Substance Name":"Haptoglobin"}
{"CAS":"7440-35-9","Substance Name":"Americium","IUPAC Name":"Americium","Molecular Formula":"Am","SMILES":"[Am]","InChI":"InChI=1S/Am","InChIKey":"LXQXZNRPTYVCNG-UHFFFAOYSA-N","Average Mass":243,"Monoisotopic Mass":243}
{"CAS":"25450-33-3","Substance Name":"6,6-Difluoronorethindrone","IUPAC Name":"6,6-Difluoro-17-hydroxy-17alpha-19-norpregn-4-en-20-yn-3-one","Molecular Formula":"C20H24F2O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC(F)(F)C4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C20H24F2O2/c1-3-19(24)9-7-16-15-11-20(21,22)17-10-12(23)4-5-14(17)13(15)6-8-18(16,19)2/h1,10,13-16,24H,4-9,11H2,2H3/t13-,14-,15-,16+,18+,19+/m1/s1","InChIKey":"ZNTYQLFNPTXSPS-SGVZTEBKSA-N","Average Mass":334.407,"Monoisotopic Mass":334.17444}
{"CAS":"150114-71-9","Substance Name":"4-Amino-3,6-dichloro-2-pyridinecarboxylic acid","IUPAC Name":"4-Amino-3,6-dichloropyridine-2-carboxylic acid","Molecular Formula":"C6H4Cl2N2O2","SMILES":"NC1=CC(Cl)=NC(C(O)=O)=C1Cl","InChI":"InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)","InChIKey":"NIXXQNOQHKNPEJ-UHFFFAOYSA-N","Average Mass":207.01,"Monoisotopic Mass":205.96498}
{"CAS":"2433-96-7","Substance Name":"Tricosanoic acid","IUPAC Name":"Tricosanoic acid","Molecular Formula":"C23H46O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)","InChIKey":"XEZVDURJDFGERA-UHFFFAOYSA-N","Average Mass":354.619,"Monoisotopic Mass":354.34978}
{"CAS":"98327-87-8","Substance Name":"2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl","IUPAC Name":"([1,1'-Binaphthalene]-2,2'-diyl)bis(diphenylphosphane)","Molecular Formula":"C44H32P2","SMILES":"C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C(C2=CC=CC=C2C=C1)C1=C(C=CC2=CC=CC=C12)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C44H32P2/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32H","InChIKey":"MUALRAIOVNYAIW-UHFFFAOYSA-N","Average Mass":622.688,"Monoisotopic Mass":622.19793}
{"CAS":"35467-43-7","Substance Name":"Hirsuteine","Molecular Formula":"C22H26N2O3","SMILES":"[H][C@]12C[C@@H]([C@H](CN1CCC1=C2NC2=CC=CC=C12)C=C)C(=C/OC)\\C(=O)OC","InChI":"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1","InChIKey":"TZUGIFAYWNNSAO-AZQGJTAVSA-N","Average Mass":366.461,"Monoisotopic Mass":366.19434}
{"CAS":"59776-90-8","Substance Name":"Dupracetam","IUPAC Name":"2-(2-Oxopyrrolidin-1-yl)-N'-[(2-oxopyrrolidin-1-yl)acetyl]acetohydrazide","Molecular Formula":"C12H18N4O4","SMILES":"O=C(CN1CCCC1=O)NNC(=O)CN1CCCC1=O","InChI":"InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)","InChIKey":"YPUPYVWSTBYCBY-UHFFFAOYSA-N","Average Mass":282.3,"Monoisotopic Mass":282.13281}
{"CAS":"646-06-0","Substance Name":"1,3-Dioxolane","IUPAC Name":"1,3-Dioxolane","Molecular Formula":"C3H6O2","SMILES":"C1COCO1","InChI":"InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2","InChIKey":"WNXJIVFYUVYPPR-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"22204-24-6","Substance Name":"Pyrantel pamoate","IUPAC Name":"4,4'-Methylenebis(3-hydroxynaphthalene-2-carboxylic acid)--1-methyl-2-[(E)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine (1/1)","Molecular Formula":"C34H30N2O6S","SMILES":"CN1CCCN=C1\\C=C\\C1=CC=CS1.OC(=O)C1=C(O)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C2C=CC=CC2=C1","InChI":"InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+","InChIKey":"AQXXZDYPVDOQEE-MXDQRGINSA-N","Average Mass":594.68,"Monoisotopic Mass":594.18246}
{"CAS":"6186-98-7","Substance Name":"(11Z)-11-Octadecen-1-yl acetate","Molecular Formula":"C20H38O2","SMILES":"CCCCCC\\C=C/CCCCCCCCCCOC(C)=O","InChI":"InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h8-9H,3-7,10-19H2,1-2H3/b9-8-","InChIKey":"QSZKEDWVAOAFQY-HJWRWDBZSA-N","Average Mass":310.522,"Monoisotopic Mass":310.28718}
{"CAS":"25447-65-8","Substance Name":"Dihydroergocornine","IUPAC Name":"12'-Hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-10alpha-9,10-dihydroergotaman","Molecular Formula":"C31H41N5O5","SMILES":"CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=CC=CC4=C56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C","InChI":"InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1","InChIKey":"SEALOBQTUQIVGU-QNIJNHAOSA-N","Average Mass":563.699,"Monoisotopic Mass":563.31077}
{"CAS":"66208-11-5","Substance Name":"Ifoxetine","IUPAC Name":"(3R,4S)-4-(2,3-Dimethylphenoxy)piperidin-3-ol","Molecular Formula":"C13H19NO2","SMILES":"CC1=C(C)C(O[C@H]2CCNC[C@H]2O)=CC=C1","InChI":"InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13+/m1/s1","InChIKey":"ZHFIAFNZGWCLHU-YPMHNXCESA-N","Average Mass":221.3,"Monoisotopic Mass":221.14158}
{"CAS":"128-69-8","Substance Name":"Perylo[3,4-cd:9,10-c'd']dipyran-1,3,8,10-tetrone","IUPAC Name":"Perylo[10,9-cd:3,4-c'd']dipyran-1,3,8,10-tetrone","Molecular Formula":"C24H8O6","SMILES":"O=C1OC(=O)C2=C3C1=CC=C1C4=C5C(=CC=C6C(=O)OC(=O)C(C=C4)=C56)C(C=C2)=C31","InChI":"InChI=1S/C24H8O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h1-8H","InChIKey":"CLYVDMAATCIVBF-UHFFFAOYSA-N","Average Mass":392.322,"Monoisotopic Mass":392.03209}
{"CAS":"110-70-3","Substance Name":"N,N'-Dimethylethane-1,2-diamine","IUPAC Name":"N~1~,N~2~-Dimethylethane-1,2-diamine","Molecular Formula":"C4H12N2","SMILES":"CNCCNC","InChI":"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","InChIKey":"KVKFRMCSXWQSNT-UHFFFAOYSA-N","Average Mass":88.154,"Monoisotopic Mass":88.10005}
{"CAS":"13820-62-7","Substance Name":"Cobalt(II) aluminate","Molecular Formula":"Al2CoO4","SMILES":"[Co++].[O-][Al]=O.[O-][Al]=O","InChI":"InChI=1S/2Al.Co.4O/q;;+2;;;2*-1","InChIKey":"BVTIIQXILLBFIK-UHFFFAOYSA-N","Average Mass":176.892,"Monoisotopic Mass":176.87593}
{"CAS":"22750-57-8","Substance Name":"Cesium azide (Cs(N3))","IUPAC Name":"Caesium azide","Molecular Formula":"CsN3","SMILES":"[Cs+].[N-]=[N+]=[N-]","InChI":"InChI=1S/Cs.N3/c;1-3-2/q+1;-1","InChIKey":"AYTVLULEEPNWAX-UHFFFAOYSA-N","Average Mass":174.926,"Monoisotopic Mass":174.91467}
{"CAS":"NOCAS_1029638","Substance Name":"Neokuguaglucoside","Molecular Formula":"C42H66O14","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@]3([H])C=C[C@@]45OC[C@]3(CC[C@]12C)[C@]4([H])CC[C@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@H](O)[C@@H](O)[C@H]1O)C5(C)C)[C@H](C)C1OC2(O)C(O)C(O)C(CO)OC2OC1C=C(C)C","InChI":"InChI=1S/C42H66O14/c1-20(2)16-23-33(56-42(50)34(49)30(46)25(18-44)54-36(42)53-23)21(3)22-10-12-39(7)26-11-13-41-27(40(26,19-51-41)15-14-38(22,39)6)8-9-28(37(41,4)5)55-35-32(48)31(47)29(45)24(17-43)52-35/h11,13,16,21-36,43-50H,8-10,12,14-15,17-19H2,1-7H3/t21-,22+,23?,24+,25?,26-,27-,28-,29+,30?,31+,32+,33?,34?,35-,36?,38+,39-,40-,41+,42?/m0/s1","InChIKey":"JPQWDHPCZFTMSQ-BLIMDOIWSA-N","Average Mass":794.976,"Monoisotopic Mass":794.44526}
{"CAS":"14457-87-5","Substance Name":"Cerium tribromide","IUPAC Name":"Cerium(3+) tribromide","Molecular Formula":"Br3Ce","SMILES":"[Br-].[Br-].[Br-].[Ce+3]","InChI":"InChI=1S/3BrH.Ce/h3*1H;/q;;;+3/p-3","InChIKey":"MOOUSOJAOQPDEH-UHFFFAOYSA-K","Average Mass":379.828,"Monoisotopic Mass":376.66045}
{"CAS":"7758-05-6","Substance Name":"Potassium iodate","IUPAC Name":"Potassium iodate","Molecular Formula":"IKO3","SMILES":"[K+].[O-][I](=O)=O","InChI":"InChI=1S/HIO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1","InChIKey":"JLKDVMWYMMLWTI-UHFFFAOYSA-M","Average Mass":214,"Monoisotopic Mass":213.85292}
{"CAS":"220941-93-5","Substance Name":"5-Fluoro-2-(4-pyridin-2-yl-piperazin-1-ylmethyl)-1H-indole","IUPAC Name":"5-Fluoro-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole","Molecular Formula":"C18H19FN4","SMILES":"FC1=CC2=C(NC(CN3CCN(CC3)C3=CC=CC=N3)=C2)C=C1","InChI":"InChI=1S/C18H19FN4/c19-15-4-5-17-14(11-15)12-16(21-17)13-22-7-9-23(10-8-22)18-3-1-2-6-20-18/h1-6,11-12,21H,7-10,13H2","InChIKey":"PQOIDBZLMJMYCD-UHFFFAOYSA-N","Average Mass":310.376,"Monoisotopic Mass":310.15938}
{"CAS":"211254-73-8","Substance Name":"Lonaprisan","IUPAC Name":"(11R)-11-(4-Acetylphenyl)-20,20,21,21,21-pentafluoro-17-hydroxy-17alpha-19-norpregna-4,9-dien-3-one","Molecular Formula":"C28H29F5O3","SMILES":"[H][C@@]12CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]1(C)C[C@]([H])(C1=CC=C(C=C1)C(C)=O)C1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1","InChIKey":"VHZPUDNSVGRVMB-RXDLHWJPSA-N","Average Mass":508.529,"Monoisotopic Mass":508.20369}
{"CAS":"19253-84-0","Substance Name":"Glucosinalbin","IUPAC Name":"1-S-[2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose","Molecular Formula":"C14H19NO10S2","SMILES":"OC[C@H]1O[C@@H](SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1","InChIKey":"WWBNBPSEKLOHJU-LPUQOGTASA-N","Average Mass":425.42,"Monoisotopic Mass":425.04504}
{"CAS":"10377-60-3","Substance Name":"Magnesium nitrate","IUPAC Name":"Magnesium dinitrate","Molecular Formula":"MgN2O6","SMILES":"[Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Mg.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"YIXJRHPUWRPCBB-UHFFFAOYSA-N","Average Mass":148.313,"Monoisotopic Mass":147.96068}
{"CAS":"522664-63-7","Substance Name":"Ibodutant","IUPAC Name":"Nalpha-{1-[(6-Methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carbonyl}-N-({1-[(oxan-4-yl)methyl]piperidin-4-yl}methyl)-D-phenylalaninamide","Molecular Formula":"C37H48N4O4S","SMILES":"CC1=CC2=C(C=C(S2)C(=O)NC2(CCCC2)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCC2CCN(CC3CCOCC3)CC2)C=C1","InChI":"InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1","InChIKey":"YQYSVMKCMIUCHY-WJOKGBTCSA-N","Average Mass":644.88,"Monoisotopic Mass":644.33963}
{"CAS":"83462-55-9","Substance Name":"Deoxypyridinoline","IUPAC Name":"(2S)-2-Amino-6-{4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxypyridin-1-ium-1-yl}hexanoate","Molecular Formula":"C18H28N4O7","SMILES":"N[C@@H](CCC1=C[N+](CCCC[C@H](N)C([O-])=O)=CC(O)=C1C[C@H](N)C(O)=O)C(O)=O","InChI":"InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/t12-,13-,14-/m0/s1","InChIKey":"ZAHDXEIQWWLQQL-IHRRRGAJSA-N","Average Mass":412.443,"Monoisotopic Mass":412.1958}
{"CAS":"153259-65-5","Substance Name":"Cilomilast","IUPAC Name":"(1s,4s)-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid","Molecular Formula":"C20H25NO4","SMILES":"COC1=CC=C(C=C1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N","InChI":"InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-","InChIKey":"CFBUZOUXXHZCFB-OYOVHJISNA-N","Average Mass":343.423,"Monoisotopic Mass":343.17836}
{"CAS":"7789-06-2","Substance Name":"Strontium chromate","IUPAC Name":"Strontium tetraoxidochromate(2-)","Molecular Formula":"CrO4Sr","SMILES":"[Sr++].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.4O.Sr/q;;;2*-1;+2","InChIKey":"NVKTUNLPFJHLCG-UHFFFAOYSA-N","Average Mass":203.61,"Monoisotopic Mass":203.82578}
{"CAS":"91-73-6","Substance Name":"Benzenemethanamine, N-phenyl-N-(phenylmethyl)-","IUPAC Name":"N,N-Dibenzylaniline","Molecular Formula":"C20H19N","SMILES":"C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H19N/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-15H,16-17H2","InChIKey":"ISGXOWLMGOPVPB-UHFFFAOYSA-N","Average Mass":273.379,"Monoisotopic Mass":273.15175}
{"CAS":"20170-20-1","Substance Name":"Diphenamizole","IUPAC Name":"N-(1,3-Diphenyl-1H-pyrazol-5-yl)-N~2~,N~2~-dimethylalaninamide","Molecular Formula":"C20H22N4O","SMILES":"CC(N(C)C)C(=O)NC1=CC(=NN1C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C20H22N4O/c1-15(23(2)3)20(25)21-19-14-18(16-10-6-4-7-11-16)22-24(19)17-12-8-5-9-13-17/h4-15H,1-3H3,(H,21,25)","InChIKey":"PCXMKBOWWVXEDT-UHFFFAOYSA-N","Average Mass":334.423,"Monoisotopic Mass":334.17936}
{"CAS":"26412-87-3","Substance Name":"Pyridine sulfur trioxide","IUPAC Name":"Pyridine--trioxo-lambda~6~-sulfane (1/1)","Molecular Formula":"C5H5NO3S","SMILES":"O=S(=O)=O.C1=CC=NC=C1","InChI":"InChI=1S/C5H5N.O3S/c1-2-4-6-5-3-1;1-4(2)3/h1-5H;","InChIKey":"UDYFLDICVHJSOY-UHFFFAOYSA-N","Average Mass":159.16,"Monoisotopic Mass":158.99901}
{"CAS":"146426-40-6","Substance Name":"Flavopiridol","IUPAC Name":"2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-1-benzopyran-4-one","Molecular Formula":"C21H20ClNO5","SMILES":"CN1CC[C@@H]([C@H](O)C1)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=C(Cl)C=CC=C1","InChI":"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1","InChIKey":"BIIVYFLTOXDAOV-YVEFUNNKSA-N","Average Mass":401.84,"Monoisotopic Mass":401.103}
{"CAS":"69542-93-4","Substance Name":"Pivagabine","IUPAC Name":"4-(2,2-Dimethylpropanamido)butanoic acid","Molecular Formula":"C9H17NO3","SMILES":"CC(C)(C)C(=O)NCCCC(O)=O","InChI":"InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)","InChIKey":"SRPNQDXRVRCTNK-UHFFFAOYSA-N","Average Mass":187.239,"Monoisotopic Mass":187.12084}
{"CAS":"16871-90-2","Substance Name":"Silicate(2-), hexafluoro-, potassium (1:2)","IUPAC Name":"Dipotassium hexafluoridosilicate(2-)","Molecular Formula":"F6K2Si","SMILES":"[K+].[K+].F[Si--](F)(F)(F)(F)F","InChI":"InChI=1S/F6Si.2K/c1-7(2,3,4,5)6;;/q-2;2*+1","InChIKey":"UUHPPUWEDCVPCO-UHFFFAOYSA-N","Average Mass":220.272,"Monoisotopic Mass":219.89476}
{"CAS":"10102-75-7","Substance Name":"Calcium bromate","IUPAC Name":"Calcium dibromate","Molecular Formula":"Br2CaO6","SMILES":"[Ca++].[O-][Br](=O)=O.[O-][Br](=O)=O","InChI":"InChI=1S/2BrHO3.Ca/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2","InChIKey":"GROPHIUSZODNGU-UHFFFAOYSA-L","Average Mass":295.88,"Monoisotopic Mass":293.76875}
{"CAS":"103-65-1","Substance Name":"Propylbenzene","IUPAC Name":"Propylbenzene","Molecular Formula":"C9H12","SMILES":"CCCC1=CC=CC=C1","InChI":"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3","InChIKey":"ODLMAHJVESYWTB-UHFFFAOYSA-N","Average Mass":120.195,"Monoisotopic Mass":120.0939}
{"CAS":"149656-63-3","Substance Name":"Jacobsen's catalyst","Molecular Formula":"C36H52ClMnN2O2","SMILES":"[Cl-].[Mn+3].[H][C@]1(CCCC[C@@]1([H])N=CC1=C([O-])C(=CC(=C1)C(C)(C)C)C(C)(C)C)N=CC1=CC(=CC(=C1[O-])C(C)(C)C)C(C)(C)C","InChI":"InChI=1/C36H54N2O2.ClH.Mn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,39-40H,13-16H2,1-12H3;1H;/q;;+3/p-3/t29-,30-;;/s2","InChIKey":"LJVAWOSDJSQANR-UQNDZKOBNA-K","Average Mass":635.21,"Monoisotopic Mass":634.30978}
{"CAS":"606-04-2","Substance Name":"Pamabrom [USAN:USP]","IUPAC Name":"8-Bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--2-amino-2-methylpropan-1-ol (1/1)","Molecular Formula":"C11H18BrN5O3","SMILES":"CC(C)(N)CO.CN1C2=C(NC(Br)=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C7H7BrN4O2.C4H11NO/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-4(2,5)3-6/h1-2H3,(H,9,10);6H,3,5H2,1-2H3","InChIKey":"ATOTUUBRFJHZQG-UHFFFAOYSA-N","Average Mass":348.201,"Monoisotopic Mass":347.0593}
{"CAS":"31981-44-9","Substance Name":"17alpha-Acetoxy-19-norprogesterone","IUPAC Name":"3,20-Dioxo-19-norpregn-4-en-17-yl acetate","Molecular Formula":"C22H30O4","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C22H30O4/c1-13(23)22(26-14(2)24)11-9-20-19-6-4-15-12-16(25)5-7-17(15)18(19)8-10-21(20,22)3/h12,17-20H,4-11H2,1-3H3/t17-,18+,19+,20-,21-,22-/m0/s1","InChIKey":"MTSLFKWJINJVBO-ZCPXKWAGSA-N","Average Mass":358.478,"Monoisotopic Mass":358.21441}
{"CAS":"22312-16-9","Substance Name":"2-(Ethylamino)-1,2-diphenylethanone","Molecular Formula":"C16H17NO","SMILES":"CCNC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C16H17NO/c1-2-17-15(13-9-5-3-6-10-13)16(18)14-11-7-4-8-12-14/h3-12,15,17H,2H2,1H3","InChIKey":"NHNVMSYWZNJBOO-UHFFFAOYNA-N","Average Mass":239.318,"Monoisotopic Mass":239.13101}
{"CAS":"10294-40-3","Substance Name":"Barium chromate","IUPAC Name":"Barium tetraoxidochromate(2-)","Molecular Formula":"BaCrO4","SMILES":"[Ba++].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Ba.Cr.4O/q+2;;;;2*-1","InChIKey":"QFFVPLLCYGOFPU-UHFFFAOYSA-N","Average Mass":253.319,"Monoisotopic Mass":253.82541}
{"CAS":"50-34-0","Substance Name":"Propantheline bromide","IUPAC Name":"N-Methyl-N-(propan-2-yl)-N-{2-[(9H-xanthene-9-carbonyl)oxy]ethyl}propan-2-aminium bromide","Molecular Formula":"C23H30BrNO3","SMILES":"[Br-].CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=C1C=CC=C2)C(C)C","InChI":"InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1","InChIKey":"XLBIBBZXLMYSFF-UHFFFAOYSA-M","Average Mass":448.401,"Monoisotopic Mass":447.14091}
{"CAS":"500-65-2","Substance Name":"Rhapontigenin","Molecular Formula":"C15H14O4","SMILES":"COC1=C(O)C=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+","InChIKey":"PHMHDRYYFAYWEG-NSCUHMNNSA-N","Average Mass":258.273,"Monoisotopic Mass":258.08921}
{"CAS":"103844-86-6","Substance Name":"Saripidem","IUPAC Name":"N-{[2-(4-Chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methylbutanamide","Molecular Formula":"C19H20ClN3O","SMILES":"CCCC(=O)N(C)CC1=C(N=C2C=CC=CN12)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C19H20ClN3O/c1-3-6-18(24)22(2)13-16-19(14-8-10-15(20)11-9-14)21-17-7-4-5-12-23(16)17/h4-5,7-12H,3,6,13H2,1-2H3","InChIKey":"LIFDPEORUVTOCP-UHFFFAOYSA-N","Average Mass":341.84,"Monoisotopic Mass":341.12949}
{"CAS":"143982-09-6","Substance Name":"RTI-112","IUPAC Name":"Methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C17H22ClNO2","SMILES":"[H]C12CCC([H])([C@H]([C@H](C1)C1=CC(C)=C(Cl)C=C1)C(=O)OC)N2C","InChI":"InChI=1S/C17H22ClNO2/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-15(19(12)2)16(13)17(20)21-3/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3/t12?,13-,15?,16+/m1/s1","InChIKey":"VMITZEMDDZVHBZ-FYAIKVRKSA-N","Average Mass":307.82,"Monoisotopic Mass":307.13391}
{"CAS":"115-53-7","Substance Name":"4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one","IUPAC Name":"4-Hydroxy-3,7-dimethoxy-17-methyl-9alpha,13alpha,14alpha-7,8-didehydromorphinan-6-one","Molecular Formula":"C19H23NO4","SMILES":"[H][C@]12C=C(OC)C(=O)C[C@]11CCN(C)[C@H]2CC2=C1C(O)=C(OC)C=C2","InChI":"InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1","InChIKey":"INYYVPJSBIVGPH-QHRIQVFBSA-N","Average Mass":329.396,"Monoisotopic Mass":329.16271}
{"CAS":"51680-55-8","Substance Name":"Uranium hydride","Molecular Formula":"H6U","SMILES":"[H-].[H-].[H-].[H-].[H-].[H-].[U+6]","InChI":"InChI=1S/U.6H/q+6;6*-1","InChIKey":"SMAGHLYGJXKQSJ-UHFFFAOYSA-N","Average Mass":244.077,"Monoisotopic Mass":244.09774}
{"CAS":"372137-35-4","Substance Name":"Saflufenacil","IUPAC Name":"2-Chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzene-1-carboximidic acid","Molecular Formula":"C17H17ClF4N4O5S","SMILES":"CC(C)N(C)S(=O)(=O)N=C(O)C1=CC(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)=C(F)C=C1Cl","InChI":"InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)","InChIKey":"GNHDVXLWBQYPJE-UHFFFAOYSA-N","Average Mass":500.85,"Monoisotopic Mass":500.05443}
{"CAS":"546-67-8","Substance Name":"Lead(IV) acetate"}
{"CAS":"3964-81-6","Substance Name":"Azatadine","IUPAC Name":"11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine","Molecular Formula":"C20H22N2","SMILES":"CN1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=CC=C2","InChI":"InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3","InChIKey":"SEBMTIQKRHYNIT-UHFFFAOYSA-N","Average Mass":290.41,"Monoisotopic Mass":290.1783}
{"CAS":"57-48-7","Substance Name":"D-Fructose","IUPAC Name":"D-Fructose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1","InChIKey":"BJHIKXHVCXFQLS-UYFOZJQFSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"504-63-2","Substance Name":"1,3-Propanediol","IUPAC Name":"Propane-1,3-diol","Molecular Formula":"C3H8O2","SMILES":"OCCCO","InChI":"InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2","InChIKey":"YPFDHNVEDLHUCE-UHFFFAOYSA-N","Average Mass":76.095,"Monoisotopic Mass":76.05243}
{"CAS":"105024-66-6","Substance Name":"Silafluofen","IUPAC Name":"(4-Ethoxyphenyl)[3-(4-fluoro-3-phenoxyphenyl)propyl]dimethylsilane","Molecular Formula":"C25H29FO2Si","SMILES":"CCOC1=CC=C(C=C1)[Si](C)(C)CCCC1=CC(OC2=CC=CC=C2)=C(F)C=C1","InChI":"InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3","InChIKey":"HPYNBECUCCGGPA-UHFFFAOYSA-N","Average Mass":408.588,"Monoisotopic Mass":408.19209}
{"CAS":"63-75-2","Substance Name":"Arecoline","IUPAC Name":"Methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate","Molecular Formula":"C8H13NO2","SMILES":"COC(=O)C1=CCCN(C)C1","InChI":"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","InChIKey":"HJJPJSXJAXAIPN-UHFFFAOYSA-N","Average Mass":155.197,"Monoisotopic Mass":155.09463}
{"CAS":"39731-05-0","Substance Name":"SDZ 21009","IUPAC Name":"Propan-2-yl 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carboxylate","Molecular Formula":"C19H28N2O4","SMILES":"CC(C)OC(=O)C1=CC2=C(OCC(O)CNC(C)(C)C)C=CC=C2N1","InChI":"InChI=1S/C19H28N2O4/c1-12(2)25-18(23)16-9-14-15(21-16)7-6-8-17(14)24-11-13(22)10-20-19(3,4)5/h6-9,12-13,20-22H,10-11H2,1-5H3","InChIKey":"SJYFDORQYYEJLB-UHFFFAOYSA-N","Average Mass":348.443,"Monoisotopic Mass":348.20491}
{"CAS":"936623-90-4","Substance Name":"Sacubitril/valsartan","Molecular Formula":"C96H126N12Na6O21","SMILES":"O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O.CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O.CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O.CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O","InChI":"InChI=1S/2C24H29N5O3.2C24H29NO5.6Na.5H2O/c2*1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;2*1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;;;;;;;;;;;/h2*6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28);2*4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;;;;5*1H2/q;;;;6*+1;;;;;/t2*22-;2*17-,21+;;;;;;;;;;;/m0011.........../s1","InChIKey":"DPNDKIIKUSKTND-CAWNUZPDSA-N","Average Mass":1922.062,"Monoisotopic Mass":1920.85137}
{"CAS":"68844-77-9","Substance Name":"Astemizole","IUPAC Name":"1-[(4-Fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine","Molecular Formula":"C28H31FN4O","SMILES":"COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1","InChI":"InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)","InChIKey":"GXDALQBWZGODGZ-UHFFFAOYSA-N","Average Mass":458.581,"Monoisotopic Mass":458.24819}
{"CAS":"2208-41-5","Substance Name":"6-Hydroxymelatonin","IUPAC Name":"N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide","Molecular Formula":"C13H16N2O3","SMILES":"COC1=C(O)C=C2NC=C(CCNC(C)=O)C2=C1","InChI":"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","InChIKey":"OMYMRCXOJJZYKE-UHFFFAOYSA-N","Average Mass":248.282,"Monoisotopic Mass":248.11609}
{"CAS":"153967-04-5","Substance Name":"10'-amino-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one","IUPAC Name":"10'-Amino-3'-hydroxy-3H-spiro[[2]benzofuran-1,7'-benzo[c]xanthen]-3-one","Molecular Formula":"C24H15NO4","SMILES":"NC1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C2=C(C=C1)C=C(O)C=C2","InChI":"InChI=1S/C24H15NO4/c25-14-6-10-19-21(12-14)28-22-16-8-7-15(26)11-13(16)5-9-20(22)24(19)18-4-2-1-3-17(18)23(27)29-24/h1-12,26H,25H2","InChIKey":"DYPYMMHZGRPOCK-UHFFFAOYSA-N","Average Mass":381.387,"Monoisotopic Mass":381.10011}
{"CAS":"151247-35-7","Substance Name":"Fullerene-C28"}
{"CAS":"14284-87-8","Substance Name":"Gadolinium acetylacetonate","Molecular Formula":"C15H21GdO6","SMILES":"[Gd+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Gd/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"PJCXQIZIMGZZIT-UHFFFAOYSA-N","Average Mass":454.58,"Monoisotopic Mass":455.05792}
{"CAS":"1566571-35-4","Substance Name":"4-Chloro-2,5-dimethoxy-N-(4-methoxybenzyl)phenethylamine","IUPAC Name":"2-(4-Chloro-2,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]ethan-1-amine","Molecular Formula":"C18H22ClNO3","SMILES":"COC1=CC=C(CNCCC2=CC(OC)=C(Cl)C=C2OC)C=C1","InChI":"InChI=1S/C18H22ClNO3/c1-21-15-6-4-13(5-7-15)12-20-9-8-14-10-18(23-3)16(19)11-17(14)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3","InChIKey":"QEGZBQXBCVUMCU-UHFFFAOYSA-N","Average Mass":335.83,"Monoisotopic Mass":335.12882}
{"CAS":"112727-80-7","Substance Name":"Renzapride","IUPAC Name":"4-Amino-N-[(1S,4R,5S)-1-azabicyclo[3.3.1]nonan-4-yl]-5-chloro-2-methoxybenzamide","Molecular Formula":"C16H22ClN3O2","SMILES":"COC1=CC(N)=C(Cl)C=C1C(=O)N[C@@H]1CC[N@@]2CCC[C@H]1C2","InChI":"InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)/t10-,14+/m0/s1","InChIKey":"GZSKEXSLDPEFPT-IINYFYTJSA-N","Average Mass":323.82,"Monoisotopic Mass":323.14006}
{"CAS":"74536-44-0","Substance Name":"Metadoxine","IUPAC Name":"(2S)-5-Hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid--4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol (1/1)","Molecular Formula":"C13H18N2O6","SMILES":"[H][C@]1(CCC(O)=N1)C(O)=O.CC1=C(O)C(CO)=C(CO)C=N1","InChI":"InChI=1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1","InChIKey":"RYKKQQUKJJGFMN-HVDRVSQOSA-N","Average Mass":298.295,"Monoisotopic Mass":298.11649}
{"CAS":"50-32-8","Substance Name":"Benzo[a]pyrene","IUPAC Name":"Benzo[pqr]tetraphene","Molecular Formula":"C20H12","SMILES":"C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45","InChI":"InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H","InChIKey":"FMMWHPNWAFZXNH-UHFFFAOYSA-N","Average Mass":252.316,"Monoisotopic Mass":252.0939}
{"CAS":"1116-26-3","Substance Name":"(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid","IUPAC Name":"(1E,3Z)-Buta-1,3-diene-1,2,4-tricarboxylic acid","Molecular Formula":"C7H6O6","SMILES":"OC(=O)\\C=C/C(=C\\C(O)=O)/C(O)=O","InChI":"InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+","InChIKey":"KJOVGYUGXHIVAY-BXTBVDPRSA-N","Average Mass":186.119,"Monoisotopic Mass":186.01644}
{"CAS":"95-86-3","Substance Name":"2,4-Diaminophenol","IUPAC Name":"2,4-Diaminophenol","Molecular Formula":"C6H8N2O","SMILES":"NC1=CC=C(O)C(N)=C1","InChI":"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","InChIKey":"XIWMTQIUUWJNRP-UHFFFAOYSA-N","Average Mass":124.143,"Monoisotopic Mass":124.06366}
{"CAS":"91-60-1","Substance Name":"2-Naphthalenethiol","IUPAC Name":"Naphthalene-2-thiol","Molecular Formula":"C10H8S","SMILES":"SC1=CC=C2C=CC=CC2=C1","InChI":"InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","InChIKey":"RFCQDOVPMUSZMN-UHFFFAOYSA-N","Average Mass":160.23,"Monoisotopic Mass":160.03467}
{"CAS":"13573-16-5","Substance Name":"Reinecke salt","IUPAC Name":"Ammonium chromium(3+) isothiocyanate--ammonia (1/1/4/2)","Molecular Formula":"C4H10CrN7S4","SMILES":"N.N.[NH4+].[Cr+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S","InChI":"InChI=1S/4CNS.Cr.3H3N/c4*2-1-3;;;;/h;;;;;3*1H3/q4*-1;+3;;;/p+1","InChIKey":"MWPIDCLCFRVBQI-UHFFFAOYSA-O","Average Mass":336.41,"Monoisotopic Mass":335.92856}
{"CAS":"62571-87-3","Substance Name":"11alpha-(Dimethylamino)-2beta-ethoxy-3alpha-hydroxy-5alpha-pregnan-20-one","Molecular Formula":"C25H43NO3","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@@H](N(C)C)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)OCC","InChI":"InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1","InChIKey":"NCGLTZSBTFVVAW-KNXRZYMVSA-N","Average Mass":405.623,"Monoisotopic Mass":405.32429}
{"CAS":"145258-61-3","Substance Name":"Interferon beta-1a"}
{"CAS":"23582-02-7","Substance Name":"Bis[2-(diphenylphosphino)ethyl]phenylphosphine","IUPAC Name":"[(Phenylphosphanediyl)di(ethane-2,1-diyl)]bis(diphenylphosphane)","Molecular Formula":"C34H33P3","SMILES":"C(CP(C1=CC=CC=C1)C1=CC=CC=C1)P(CCP(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C34H33P3/c1-6-16-30(17-7-1)35(26-28-36(31-18-8-2-9-19-31)32-20-10-3-11-21-32)27-29-37(33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25H,26-29H2","InChIKey":"AXVOAMVQOCBPQT-UHFFFAOYSA-N","Average Mass":534.559,"Monoisotopic Mass":534.17951}
{"CAS":"162303-51-7","Substance Name":"Tetra-N-butyl titanate, polymer with water"}
{"CAS":"27025-41-8","Substance Name":"Oxiglutatione","IUPAC Name":"(2S,2'S)-5,5'-[Disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}azanediyl)]bis(2-amino-5-oxopentanoic acid) (non-preferred name)","Molecular Formula":"C20H32N6O12S2","SMILES":"N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O","InChI":"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1","InChIKey":"YPZRWBKMTBYPTK-BJDJZHNGSA-N","Average Mass":612.63,"Monoisotopic Mass":612.15196}
{"CAS":"627-19-0","Substance Name":"1-Pentyne","IUPAC Name":"Pent-1-yne","Molecular Formula":"C5H8","SMILES":"CCCC#C","InChI":"InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3","InChIKey":"IBXNCJKFFQIKKY-UHFFFAOYSA-N","Average Mass":68.119,"Monoisotopic Mass":68.0626}
{"CAS":"26605-69-6","Substance Name":"Sodium N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-3-[(2,3-dihydro-1H-inden-5-yl)oxy]-3-oxo-2-phenylpropanimidate","IUPAC Name":"Sodium N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-3-[(2,3-dihydro-1H-inden-5-yl)oxy]-3-oxo-2-phenylpropanimidate","Molecular Formula":"C26H25N2NaO6S","SMILES":"[Na+].CC1(C)SC2C(N=C([O-])C(C(=O)OC3=CC=C4CCCC4=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O","InChI":"InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1","InChIKey":"QFWPXOXWAUAYAB-UHFFFAOYSA-M","Average Mass":516.54,"Monoisotopic Mass":516.1331}
{"CAS":"104-87-0","Substance Name":"4-Methylbenzaldehyde","IUPAC Name":"4-Methylbenzaldehyde","Molecular Formula":"C8H8O","SMILES":"CC1=CC=C(C=O)C=C1","InChI":"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","InChIKey":"FXLOVSHXALFLKQ-UHFFFAOYSA-N","Average Mass":120.151,"Monoisotopic Mass":120.05751}
{"CAS":"28982-58-3","Substance Name":"Cyclopentenone"}
{"CAS":"87-21-8","Substance Name":"2-(Piperidin-2-yl)ethyl 2-aminobenzoate","Molecular Formula":"C14H20N2O2","SMILES":"NC1=C(C=CC=C1)C(=O)OCCC1CCCCN1","InChI":"InChI=1/C14H20N2O2/c15-13-7-2-1-6-12(13)14(17)18-10-8-11-5-3-4-9-16-11/h1-2,6-7,11,16H,3-5,8-10,15H2","InChIKey":"BMIJYAZXNZEMLI-UHFFFAOYSA-N","Average Mass":248.326,"Monoisotopic Mass":248.15248}
{"CAS":"111-66-0","Substance Name":"1-Octene","IUPAC Name":"Oct-1-ene","Molecular Formula":"C8H16","SMILES":"CCCCCCC=C","InChI":"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChIKey":"KWKAKUADMBZCLK-UHFFFAOYSA-N","Average Mass":112.216,"Monoisotopic Mass":112.1252}
{"CAS":"18321-53-4","Substance Name":"1-Ethoxyethylhydroperoxid","IUPAC Name":"1-Ethoxyethane-1-peroxol","Molecular Formula":"C4H10O3","SMILES":"CCOC(C)OO","InChI":"InChI=1S/C4H10O3/c1-3-6-4(2)7-5/h4-5H,3H2,1-2H3","InChIKey":"CXWWPQGYBJCHJL-UHFFFAOYSA-N","Average Mass":106.121,"Monoisotopic Mass":106.06299}
{"CAS":"13598-51-1","Substance Name":"Phosphorothioic acid","IUPAC Name":"Phosphorothioic O,O,S-acid","Molecular Formula":"H3O3PS","SMILES":"OP(O)(S)=O","InChI":"InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)","InChIKey":"RYYWUUFWQRZTIU-UHFFFAOYSA-N","Average Mass":114.05,"Monoisotopic Mass":113.95405}
{"CAS":"149091-92-9","Substance Name":"Adenophostin A","IUPAC Name":"3'-O-(3,4-Di-O-phosphono-alpha-D-glucopyranosyl)adenosine 2'-(dihydrogen phosphate)","Molecular Formula":"C16H26N5O18P3","SMILES":"[H][C@]1(O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O","InChI":"InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1","InChIKey":"RENVITLQVBEFDT-MZQFDOALSA-N","Average Mass":669.322,"Monoisotopic Mass":669.04857}
{"CAS":"82558-50-7","Substance Name":"Isoxaben","IUPAC Name":"2,6-Dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide","Molecular Formula":"C18H24N2O4","SMILES":"CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1","InChI":"InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)","InChIKey":"PMHURSZHKKJGBM-UHFFFAOYSA-N","Average Mass":332.4,"Monoisotopic Mass":332.17361}
{"CAS":"4358-26-3","Substance Name":"Tetraphenylborate","IUPAC Name":"Tetraphenylborate(1-)","Molecular Formula":"C24H20B","SMILES":"[B+3].C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1.C1=CC=[C-]C=C1","InChI":"InChI=1S/4C6H5.B/c4*1-2-4-6-5-3-1;/h4*1-5H;/q4*-1;+3","InChIKey":"LJYAPERZFZJEAZ-UHFFFAOYSA-N","Average Mass":319.23,"Monoisotopic Mass":319.16635}
{"CAS":"6408-78-2","Substance Name":"Acid Blue 25","IUPAC Name":"Sodium 1-amino-4-anilino-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","Molecular Formula":"C20H13N2NaO5S","SMILES":"[Na+].NC1=C(C=C(NC2=CC=CC=C2)C2=C1C(=O)C1=C(C=CC=C1)C2=O)S([O-])(=O)=O","InChI":"InChI=1S/C20H14N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,25,26,27);/q;+1/p-1","InChIKey":"LIKZXCROQGHXTI-UHFFFAOYSA-M","Average Mass":416.38,"Monoisotopic Mass":416.04429}
{"CAS":"340-57-8","Substance Name":"Mecloqualone","IUPAC Name":"3-(2-Chlorophenyl)-2-methylquinazolin-4(3H)-one","Molecular Formula":"C15H11ClN2O","SMILES":"CC1=NC2=C(C=CC=C2)C(=O)N1C1=C(Cl)C=CC=C1","InChI":"InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3","InChIKey":"SFITWQDBYUMAPS-UHFFFAOYSA-N","Average Mass":270.72,"Monoisotopic Mass":270.05599}
{"CAS":"2415-24-9","Substance Name":"Catalpol","IUPAC Name":"(1aS,1bS,2S,5aR,6S,6aS)-6-Hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside","Molecular Formula":"C15H22O10","SMILES":"OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1","InChIKey":"LHDWRKICQLTVDL-PZYDOOQISA-N","Average Mass":362.331,"Monoisotopic Mass":362.1213}
{"CAS":"NOCAS_868433","Substance Name":"7-[2-(2-Amino-1,3-thiazol-4-yl)(methoxyimino)acetamido]-3-(2-{[5,6-dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}ethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","IUPAC Name":"7-[2-(2-Amino-1,3-thiazol-4-yl)(methoxyimino)acetamido]-3-(2-{[5,6-dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}ethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic a\ncid","Molecular Formula":"C20H18N8O8S3","SMILES":"CON=C(C(=O)NC1C2SCC(C=CSC3=NNC(=O)C(=O)N3CC=O)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1","InChI":"InChI=1/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)","InChIKey":"WJXAHFZIHLTPFR-UHFFFAOYSA-N","Average Mass":594.59,"Monoisotopic Mass":594.04097}
{"CAS":"64-52-8","Substance Name":"1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine","IUPAC Name":"4-Phenyl-1-(2-phenylethyl)piperidin-4-yl acetate","Molecular Formula":"C21H25NO2","SMILES":"CC(=O)OC1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3","InChIKey":"BVURVTVDNWSNFN-UHFFFAOYSA-N","Average Mass":323.436,"Monoisotopic Mass":323.18853}
{"CAS":"1068-22-0","Substance Name":"Ammonium diethyl dithiophosphate","IUPAC Name":"Ammonium O,O-diethyl phosphorodithioate","Molecular Formula":"C4H14NO2PS2","SMILES":"[NH4+].CCOP([S-])(=S)OCC","InChI":"InChI=1S/C4H11O2PS2.H3N/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);1H3","InChIKey":"HFRHTRKMBOQLLL-UHFFFAOYSA-N","Average Mass":203.25,"Monoisotopic Mass":203.02036}
{"CAS":"15664-29-6","Substance Name":"Pheophorbide a","IUPAC Name":"3-[(3S,4S,21R)-9-Ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl]propanoic acid","Molecular Formula":"C35H36N4O5","SMILES":"CCC1=C(C)C2=N\\C\\1=C/C1=C(C)C3=C(N1)\\C([C@@H](C(=O)OC)C3=O)=C1/N=C(/C=C3\\N/C(=C\\2)C(C=C)=C3C)[C@@H](C)[C@@H]1CCC(O)=O","InChI":"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1","InChIKey":"NSFSLUUZQIAOOX-QEWKCGBTSA-N","Average Mass":592.696,"Monoisotopic Mass":592.26857}
{"CAS":"72797-41-2","Substance Name":"Tianeptine","IUPAC Name":"7-[(3-Chloro-6-methyl-5,5-dioxo-6,11-dihydro-5H-5lambda~6~-dibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid","Molecular Formula":"C21H25ClN2O4S","SMILES":"CN1C2=C(C=CC=C2)C(NCCCCCCC(O)=O)C2=CC=C(Cl)C=C2S1(=O)=O","InChI":"InChI=1/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)","InChIKey":"JICJBGPOMZQUBB-UHFFFAOYSA-N","Average Mass":436.95,"Monoisotopic Mass":436.12236}
{"CAS":"36835-58-2","Substance Name":"Disilicon dihydride","Molecular Formula":"H2Si2","SMILES":"[SiH]#[SiH]","InChI":"InChI=1S/H2Si2/c1-2/h1-2H","InChIKey":"NWEREQWWNYLPTF-UHFFFAOYSA-N","Average Mass":58.186,"Monoisotopic Mass":57.9695}
{"CAS":"24939-17-1","Substance Name":"1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione","IUPAC Name":"1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione","Molecular Formula":"C20H18O5","SMILES":"COC1=CC(C=CC(=O)CC(=O)C=CC2=CC=C(O)C=C2)=CC=C1O","InChI":"InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3","InChIKey":"HJTVQHVGMGKONQ-UHFFFAOYSA-N","Average Mass":338.359,"Monoisotopic Mass":338.11542}
{"CAS":"15924-07-9","Substance Name":"Hexaphosphinine","IUPAC Name":"Hexaphosphinine","Molecular Formula":"P6","SMILES":"P1=PP=PP=P1","InChI":"InChI=1S/P6/c1-2-4-6-5-3-1","InChIKey":"LUXLNUKEFPPPIN-UHFFFAOYSA-N","Average Mass":185.84257,"Monoisotopic Mass":185.84257}
{"CAS":"14280-53-6","Substance Name":"Indium bromide (InBr)","Molecular Formula":"BrIn","SMILES":"Br[In]","InChI":"InChI=1S/BrH.In/h1H;/q;+1/p-1","InChIKey":"KLRHPHDUDFIRKB-UHFFFAOYSA-M","Average Mass":194.722,"Monoisotopic Mass":193.82222}
{"CAS":"15243-33-1","Substance Name":"Ruthenium, dodecacarbonyltri-, triangulo","Molecular Formula":"C12O12Ru3","SMILES":"[O]#C[Ru]1(C#[O])(C#[O])(C#[O])[Ru](C#[O])(C#[O])(C#[O])(C#[O])[Ru]1(C#[O])(C#[O])(C#[O])C#[O]","InChI":"InChI=1S/12CO.3Ru/c12*1-2;;;","InChIKey":"NQZFAUXPNWSLBI-UHFFFAOYSA-N","Average Mass":639.33,"Monoisotopic Mass":641.65201}
{"CAS":"4363-44-4","Substance Name":"Ethene-1,1,2,2-tetracarboxylic acid","IUPAC Name":"Ethene-1,1,2,2-tetracarboxylic acid","Molecular Formula":"C6H4O8","SMILES":"OC(=O)C(C(O)=O)=C(C(O)=O)C(O)=O","InChI":"InChI=1S/C6H4O8/c7-3(8)1(4(9)10)2(5(11)12)6(13)14/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)","InChIKey":"AIJZIRPGCQPZSL-UHFFFAOYSA-N","Average Mass":204.09,"Monoisotopic Mass":203.99062}
{"CAS":"127-35-5","Substance Name":"Phenazocine","IUPAC Name":"6,11-Dimethyl-3-(2-phenylethyl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C22H27NO","SMILES":"CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CCC1=CC=CC=C1","InChI":"InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3","InChIKey":"ZQHYKVKNPWDQSL-UHFFFAOYSA-N","Average Mass":321.464,"Monoisotopic Mass":321.20926}
{"CAS":"259857-99-3","Substance Name":"(2S)-1-(6-Bromo-2,3-dihydro-1H-indol-1-yl)-2-propanamine","IUPAC Name":"(2S)-1-(6-Bromo-2,3-dihydro-1H-indol-1-yl)propan-2-amine","Molecular Formula":"C11H15BrN2","SMILES":"C[C@H](N)CN1CCC2=CC=C(Br)C=C12","InChI":"InChI=1S/C11H15BrN2/c1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14/h2-3,6,8H,4-5,7,13H2,1H3/t8-/m0/s1","InChIKey":"QGRQJMXAQYGAKK-QMMMGPOBSA-N","Average Mass":255.159,"Monoisotopic Mass":254.04186}
{"CAS":"165252-70-0","Substance Name":"Dinotefuran","IUPAC Name":"N-Methyl-N''-nitro-N'-[(oxolan-3-yl)methyl]guanidine","Molecular Formula":"C7H14N4O3","SMILES":"CNC(NCC1CCOC1)=N[N+]([O-])=O","InChI":"InChI=1/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)","InChIKey":"YKBZOVFACRVRJN-UHFFFAOYSA-N","Average Mass":202.214,"Monoisotopic Mass":202.10659}
{"CAS":"486-56-6","Substance Name":"Cotinine","IUPAC Name":"(5S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one","Molecular Formula":"C10H12N2O","SMILES":"CN1[C@@H](CCC1=O)C1=CN=CC=C1","InChI":"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1","InChIKey":"UIKROCXWUNQSPJ-VIFPVBQESA-N","Average Mass":176.219,"Monoisotopic Mass":176.09496}
{"CAS":"1354631-78-9","Substance Name":"1-(2,3-Dihydrobenzofuran-5-yl)-N-methylpropan-2-amine","Molecular Formula":"C12H17NO","SMILES":"CNC(C)CC1=CC2=C(OCC2)C=C1","InChI":"InChI=1/C12H17NO/c1-9(13-2)7-10-3-4-12-11(8-10)5-6-14-12/h3-4,8-9,13H,5-7H2,1-2H3","InChIKey":"PLQTZOCLUHHCOI-UHFFFAOYNA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"2752-99-0","Substance Name":"Propane-1,2,3-triyl tris((Z)-docos-13-enoate)","Molecular Formula":"C69H128O6","SMILES":"CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC","InChI":"InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-","InChIKey":"XDSPGKDYYRNYJI-IUPFWZBJSA-N","Average Mass":1053.777,"Monoisotopic Mass":1052.97109}
{"CAS":"4250-38-8","Substance Name":"Nonacosanoic acid","IUPAC Name":"Nonacosanoic acid","Molecular Formula":"C29H58O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)","InChIKey":"IHEJEKZAKSNRLY-UHFFFAOYSA-N","Average Mass":438.781,"Monoisotopic Mass":438.44368}
{"CAS":"12070-10-9","Substance Name":"Vanadium carbide (VC)"}
{"CAS":"23134-05-6","Substance Name":"Disulfite","IUPAC Name":"Oxido(oxo)-lambda~4~-sulfanesulfonate","Molecular Formula":"O5S2","SMILES":"[O-]S(=O)S([O-])(=O)=O","InChI":"InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2","InChIKey":"WBZKQQHYRPRKNJ-UHFFFAOYSA-L","Average Mass":144.12,"Monoisotopic Mass":143.91981}
{"CAS":"19077-85-1","Substance Name":"Capensinidin","IUPAC Name":"3,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-1-benzopyran-1-ium","Molecular Formula":"C18H17O7","SMILES":"COC1=CC(=CC(OC)=C1O)C1=C(O)C=C2C(OC)=CC(O)=CC2=[O+]1","InChI":"InChI=1S/C18H16O7/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1","InChIKey":"GYLVPQXQQPMCKK-UHFFFAOYSA-O","Average Mass":345.326,"Monoisotopic Mass":345.09688}
{"CAS":"1001908-89-9","Substance Name":"N-[2-(3-{[(3R)-3-Hydroxy-1-pyrrolidinyl]methyl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-naphthamide","Molecular Formula":"C27H24N4O2S","SMILES":"O[C@@H]1CCN(CC2=CSC3=NC(=CN23)C2=CC=CC=C2NC(=O)C2=CC=C3C=CC=CC3=C2)C1","InChI":"InChI=1S/C27H24N4O2S/c32-22-11-12-30(15-22)14-21-17-34-27-29-25(16-31(21)27)23-7-3-4-8-24(23)28-26(33)20-10-9-18-5-1-2-6-19(18)13-20/h1-10,13,16-17,22,32H,11-12,14-15H2,(H,28,33)/t22-/m1/s1","InChIKey":"MUFSINOSQBMSLE-JOCHJYFZSA-N","Average Mass":468.58,"Monoisotopic Mass":468.162}
{"CAS":"466-40-0","Substance Name":"Isomethadone","IUPAC Name":"6-(Dimethylamino)-5-methyl-4,4-diphenylhexan-3-one","Molecular Formula":"C21H27NO","SMILES":"CCC(=O)C(C(C)CN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3","InChIKey":"IFKPLJWIEQBPGG-UHFFFAOYSA-N","Average Mass":309.453,"Monoisotopic Mass":309.20926}
{"CAS":"71761-06-3","Substance Name":"Vitamin D5","Molecular Formula":"C29H48O","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C","InChI":"InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1","InChIKey":"RMDJVOZETBHEAR-LQYWTLTGSA-N","Average Mass":412.702,"Monoisotopic Mass":412.37052}
{"CAS":"439083-90-6","Substance Name":"2-[(3,4-Dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(1H)-one","IUPAC Name":"2-[(3,4-Dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(1H)-one","Molecular Formula":"C27H32N4O4","SMILES":"COC1=C(OC)C=C(CC2=NC(=O)C3=C(C)N=C([C@@H](CCCC4=CC=CC=C4)[C@@H](C)O)N3N2)C=C1","InChI":"InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1","InChIKey":"MYTWFJKBZGMYCS-NQIIRXRSSA-N","Average Mass":476.577,"Monoisotopic Mass":476.24236}
{"CAS":"1198-84-1","Substance Name":"Hydroxy(4-hydroxyphenyl)acetic acid","IUPAC Name":"Hydroxy(4-hydroxyphenyl)acetic acid","Molecular Formula":"C8H8O4","SMILES":"OC(C(O)=O)C1=CC=C(O)C=C1","InChI":"InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)","InChIKey":"YHXHKYRQLYQUIH-UHFFFAOYSA-N","Average Mass":168.148,"Monoisotopic Mass":168.04226}
{"CAS":"1308-38-9","Substance Name":"Chromium(III) oxide","IUPAC Name":"mu-Oxido[bis(oxido)]dichromium","Molecular Formula":"Cr2O3","SMILES":"O=[Cr]O[Cr]=O","InChI":"InChI=1S/2Cr.3O","InChIKey":"QDOXWKRWXJOMAK-UHFFFAOYSA-N","Average Mass":151.989,"Monoisotopic Mass":151.86576}
{"CAS":"2723-56-0","Substance Name":"Villalstonine","Molecular Formula":"C41H48N4O4","SMILES":"COC(=O)C1C2CC3N(CCC45CC6C7CC8N(C)C(CC9=C8N(C)C8=CC=CC=C98)C7COC6(C)OC34N1C1=CC=CC=C51)C\\C2=C/C","InChI":"InChI=1/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6+","InChIKey":"XXNYZYBYNFRERU-TXNBCWFRNA-N","Average Mass":660.859,"Monoisotopic Mass":660.36756}
{"CAS":"NOCAS_1337070","Substance Name":"Testosterone acetate propionate","Molecular Formula":"C24H36O4","SMILES":"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O","InChI":"InChI=1S/C24H36O4/c1-5-22(26)28-21-9-8-19-18-7-6-16-14-17(27-15(2)25)10-12-23(16,3)20(18)11-13-24(19,21)4/h14,17-21H,5-13H2,1-4H3/t17-,18-,19-,20-,21-,23-,24-/m0/s1","InChIKey":"JDSHKUCLJUXHAY-DJKVCXMVSA-N","Average Mass":388.548,"Monoisotopic Mass":388.26136}
{"CAS":"488-58-4","Substance Name":"epi-Inositol","Molecular Formula":"C6H12O6","SMILES":"O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+","InChIKey":"CDAISMWEOUEBRE-NIPYSYMMNA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"1306-24-7","Substance Name":"Cadmium selenide (CdSe)","IUPAC Name":"(Selenido)cadmium","Molecular Formula":"CdSe","SMILES":"[Se]=[Cd]","InChI":"InChI=1S/Cd.Se","InChIKey":"AQCDIIAORKRFCD-UHFFFAOYSA-N","Average Mass":191.385,"Monoisotopic Mass":193.81989}
{"CAS":"2111-75-3","Substance Name":"Perillaldehyde","IUPAC Name":"4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde","Molecular Formula":"C10H14O","SMILES":"CC(=C)C1CCC(C=O)=CC1","InChI":"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3","InChIKey":"RUMOYJJNUMEFDD-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"30433-93-3","Substance Name":"1-Methyl-2-thiophen-2-yl-ethylamine","IUPAC Name":"1-(Thiophen-2-yl)propan-2-amine","Molecular Formula":"C7H11NS","SMILES":"CC(N)CC1=CC=CS1","InChI":"InChI=1S/C7H11NS/c1-6(8)5-7-3-2-4-9-7/h2-4,6H,5,8H2,1H3","InChIKey":"NYVQQTOGYLBBDQ-UHFFFAOYSA-N","Average Mass":141.23,"Monoisotopic Mass":141.06122}
{"CAS":"NOCAS_1032108","Substance Name":"Eoxin D4","Molecular Formula":"C25H40N2O6S","SMILES":"[H]C(SC[C@H](N)C(=O)NCC(O)=O)(\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O)[C@@H](O)CCCCC","InChI":"InChI=1S/C25H40N2O6S/c1-2-3-12-15-21(28)22(34-19-20(26)25(33)27-18-24(31)32)16-13-10-8-6-4-5-7-9-11-14-17-23(29)30/h4,6-10,13,16,20-22,28H,2-3,5,11-12,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b6-4-,9-7-,10-8+,16-13+/t20-,21-,22+/m0/s1","InChIKey":"BUTLPEVGZIRJOA-SPCGXPCUSA-N","Average Mass":496.66,"Monoisotopic Mass":496.26071}
{"CAS":"1049677-77-1","Substance Name":"3-Fluoromethcathinone","IUPAC Name":"1-(3-Fluorophenyl)-2-(methylamino)propan-1-one","Molecular Formula":"C10H12FNO","SMILES":"CNC(C)C(=O)C1=CC(F)=CC=C1","InChI":"InChI=1/C10H12FNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3","InChIKey":"PQIBROLLUQSNQI-UHFFFAOYSA-N","Average Mass":181.21,"Monoisotopic Mass":181.09029}
{"CAS":"41916-72-7","Substance Name":"Diphosphene","IUPAC Name":"Diphosphene","Molecular Formula":"H2P2","SMILES":"P=P","InChI":"InChI=1S/H2P2/c1-2/h1-2H","InChIKey":"SWJAOBXRZSMKNS-UHFFFAOYSA-N","Average Mass":63.964,"Monoisotopic Mass":63.96317}
{"CAS":"421-20-5","Substance Name":"Fluorosulfuric acid, methyl ester","IUPAC Name":"Methyl sulfurofluoridate","Molecular Formula":"CH3FO3S","SMILES":"COS(F)(=O)=O","InChI":"InChI=1S/CH3FO3S/c1-5-6(2,3)4/h1H3","InChIKey":"MBXNQZHITVCSLJ-UHFFFAOYSA-N","Average Mass":114.09,"Monoisotopic Mass":113.97869}
{"CAS":"409-21-2","Substance Name":"Silicon carbide","IUPAC Name":"Silaniumylidynemethanide","Molecular Formula":"CSi","SMILES":"[C-]#[Si+]","InChI":"InChI=1S/CSi/c1-2","InChIKey":"HBMJWWWQQXIZIP-UHFFFAOYSA-N","Average Mass":40.096,"Monoisotopic Mass":39.97693}
{"CAS":"77-21-4","Substance Name":"Glutethimide","IUPAC Name":"3-Ethyl-3-phenylpiperidine-2,6-dione","Molecular Formula":"C13H15NO2","SMILES":"CCC1(CCC(=O)NC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)","InChIKey":"JMBQKKAJIKAWKF-UHFFFAOYSA-N","Average Mass":217.268,"Monoisotopic Mass":217.11028}
{"CAS":"115-20-8","Substance Name":"2,2,2-Trichloroethanol","IUPAC Name":"2,2,2-Trichloroethan-1-ol","Molecular Formula":"C2H3Cl3O","SMILES":"OCC(Cl)(Cl)Cl","InChI":"InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2","InChIKey":"KPWDGTGXUYRARH-UHFFFAOYSA-N","Average Mass":149.4,"Monoisotopic Mass":147.92495}
{"CAS":"82114-19-0","Substance Name":"Amflutizole","IUPAC Name":"4-Amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid","Molecular Formula":"C11H7F3N2O2S","SMILES":"NC1=C(SN=C1C1=CC(=CC=C1)C(F)(F)F)C(O)=O","InChI":"InChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4H,15H2,(H,17,18)","InChIKey":"KVMCEGAWQYTFKC-UHFFFAOYSA-N","Average Mass":288.24,"Monoisotopic Mass":288.01803}
{"CAS":"7727-43-7","Substance Name":"Barium sulfate","IUPAC Name":"Barium sulfate","Molecular Formula":"BaO4S","SMILES":"[Ba++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"TZCXTZWJZNENPQ-UHFFFAOYSA-L","Average Mass":233.38,"Monoisotopic Mass":233.85698}
{"CAS":"14691-52-2","Substance Name":"Peroxynitrous acid","Molecular Formula":"HNO3","SMILES":"OON=O","InChI":"InChI=1S/HNO3/c2-1-4-3/h3H","InChIKey":"CMFNMSMUKZHDEY-UHFFFAOYSA-N","Average Mass":63.012,"Monoisotopic Mass":62.99564}
{"CAS":"13598-66-8","Substance Name":"Ammonium technetate","Molecular Formula":"H8N2O4Tc","SMILES":"[NH4+].[NH4+].[O-][Tc]([O-])(=O)=O","InChI":"InChI=1S/2H3N.4O.Tc/h2*1H3;;;;;/q;;;;2*-1;/p+2","InChIKey":"WNUANPUYWGDTTK-UHFFFAOYSA-P","Average Mass":197.07,"Monoisotopic Mass":197.05}
{"CAS":"40013-87-4","Substance Name":"(3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol","Molecular Formula":"C27H44O3","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)CCC(O)C(C)(C)O","InChI":"InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25?,27-/m1/s1","InChIKey":"FCKJYANJHNLEEP-SRLFHJKTSA-N","Average Mass":416.646,"Monoisotopic Mass":416.32905}
{"CAS":"118-23-0","Substance Name":"Bromodiphenhydramine","IUPAC Name":"2-[(4-Bromophenyl)(phenyl)methoxy]-N,N-dimethylethan-1-amine","Molecular Formula":"C17H20BrNO","SMILES":"CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3","InChIKey":"NUNIWXHYABYXKF-UHFFFAOYSA-N","Average Mass":334.257,"Monoisotopic Mass":333.07283}
{"CAS":"16034-77-8","Substance Name":"Iocetamic acid","IUPAC Name":"3-[Acetyl(3-amino-2,4,6-triiodophenyl)amino]-2-methylpropanoic acid","Molecular Formula":"C12H13I3N2O3","SMILES":"CC(CN(C(C)=O)C1=C(I)C=C(I)C(N)=C1I)C(O)=O","InChI":"InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)","InChIKey":"GSVQIUGOUKJHRC-UHFFFAOYSA-N","Average Mass":613.96,"Monoisotopic Mass":613.80603}
{"CAS":"949142-50-1","Substance Name":"Obinutuzumab"}
{"CAS":"557-75-5","Substance Name":"Vinyl alcohol","IUPAC Name":"Ethenol","Molecular Formula":"C2H4O","SMILES":"OC=C","InChI":"InChI=1S/C2H4O/c1-2-3/h2-3H,1H2","InChIKey":"IMROMDMJAWUWLK-UHFFFAOYSA-N","Average Mass":44.053,"Monoisotopic Mass":44.02622}
{"CAS":"808-48-0","Substance Name":"Desoxycorticosterone pivalate","IUPAC Name":"3,20-Dioxopregn-4-en-21-yl 2,2-dimethylpropanoate","Molecular Formula":"C26H38O4","SMILES":"CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1","InChIKey":"VVOIQBFMTVCINR-WWMZEODYSA-N","Average Mass":414.586,"Monoisotopic Mass":414.27701}
{"CAS":"67452-97-5","Substance Name":"Alclometasone","IUPAC Name":"7alpha-Chloro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H29ClO5","SMILES":"[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C","InChI":"InChI=1/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/s2","InChIKey":"FJXOGVLKCZQRDN-YBKLHTPBNA-N","Average Mass":408.92,"Monoisotopic Mass":408.17035}
{"CAS":"5511-98-8","Substance Name":"alpha-Acetyldigoxin","IUPAC Name":"3beta-{[3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide","Molecular Formula":"C43H66O15","SMILES":"C[C@H]1O[C@H](C[C@H](OC(C)=O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C","InChI":"InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1","InChIKey":"HWKJSYYYURVNQU-DXJNJSHLSA-N","Average Mass":822.986,"Monoisotopic Mass":822.44017}
{"CAS":"83-43-2","Substance Name":"Methylprednisolone","IUPAC Name":"11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H30O5","SMILES":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1","InChIKey":"VHRSUDSXCMQTMA-PJHHCJLFSA-N","Average Mass":374.477,"Monoisotopic Mass":374.20932}
{"CAS":"367-57-7","Substance Name":"1,1,1-Trifluoroacetylacetone","IUPAC Name":"1,1,1-Trifluoropentane-2,4-dione","Molecular Formula":"C5H5F3O2","SMILES":"CC(=O)CC(=O)C(F)(F)F","InChI":"InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3","InChIKey":"SHXHPUAKLCCLDV-UHFFFAOYSA-N","Average Mass":154.088,"Monoisotopic Mass":154.02416}
{"CAS":"3155-48-4","Substance Name":"DL-Kavain","IUPAC Name":"4-Methoxy-6-[(E)-2-phenylethenyl]-5,6-dihydro-2H-pyran-2-one","Molecular Formula":"C14H14O3","SMILES":"COC1=CC(=O)OC(C1)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+","InChIKey":"XEAQIWGXBXCYFX-BQYQJAHWSA-N","Average Mass":230.263,"Monoisotopic Mass":230.09429}
{"CAS":"13135-31-4","Substance Name":"Titanium(III) bromide","Molecular Formula":"Br3Ti","SMILES":"Br[Ti](Br)Br","InChI":"InChI=1S/3BrH.Ti/h3*1H;/q;;;+3/p-3","InChIKey":"MTAYDNKNMILFOK-UHFFFAOYSA-K","Average Mass":287.579,"Monoisotopic Mass":284.70296}
{"CAS":"3321-80-0","Substance Name":"N-Methyl-3-piperidyl benzilate","IUPAC Name":"1-Methylpiperidin-3-yl hydroxy(diphenyl)acetate","Molecular Formula":"C20H23NO3","SMILES":"CN1CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H23NO3/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,23H,8,13-15H2,1H3","InChIKey":"ZBEILXWHVSVDBN-UHFFFAOYSA-N","Average Mass":325.408,"Monoisotopic Mass":325.16779}
{"CAS":"7440-57-5","Substance Name":"Gold","IUPAC Name":"Gold","Molecular Formula":"Au","SMILES":"[Au]","InChI":"InChI=1S/Au","InChIKey":"PCHJSUWPFVWCPO-UHFFFAOYSA-N","Average Mass":196.96657,"Monoisotopic Mass":196.96657}
{"CAS":"747408-78-2","Substance Name":"5,7-Dichloro-2-[(dimethylamino)methyl]-8-quinolinol","Molecular Formula":"C12H12Cl2N2O","SMILES":"CN(C)CC1=NC2=C(O)C(Cl)=CC(Cl)=C2C=C1","InChI":"InChI=1S/C12H12Cl2N2O/c1-16(2)6-7-3-4-8-9(13)5-10(14)12(17)11(8)15-7/h3-5,17H,6H2,1-2H3","InChIKey":"YZPOQCQXOSEMAZ-UHFFFAOYSA-N","Average Mass":271.14,"Monoisotopic Mass":270.03267}
{"CAS":"1166-34-3","Substance Name":"Cinanserin","IUPAC Name":"N-(2-{[3-(Dimethylamino)propyl]sulfanyl}phenyl)-3-phenylprop-2-enamide","Molecular Formula":"C20H24N2OS","SMILES":"CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC1=CC=CC=C1","InChI":"InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)","InChIKey":"RSUVYMGADVXGOU-UHFFFAOYSA-N","Average Mass":340.49,"Monoisotopic Mass":340.16093}
{"CAS":"7512-17-6","Substance Name":"N-Acetylglucosamine","IUPAC Name":"2-Acetamido-2-deoxy-D-glucose","Molecular Formula":"C8H15NO6","SMILES":"CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1","InChIKey":"MBLBDJOUHNCFQT-LXGUWJNJSA-N","Average Mass":221.209,"Monoisotopic Mass":221.08994}
{"CAS":"207740-41-8","Substance Name":"3,5-Dimethoxy-4-[(2-methyl-2-propen-1-yl)oxy]benzeneethanamine","IUPAC Name":"2-{3,5-Dimethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}ethan-1-amine","Molecular Formula":"C14H21NO3","SMILES":"COC1=CC(CCN)=CC(OC)=C1OCC(C)=C","InChI":"InChI=1S/C14H21NO3/c1-10(2)9-18-14-12(16-3)7-11(5-6-15)8-13(14)17-4/h7-8H,1,5-6,9,15H2,2-4H3","InChIKey":"FOXJFBFFGULACD-UHFFFAOYSA-N","Average Mass":251.326,"Monoisotopic Mass":251.15214}
{"CAS":"67-63-0","Substance Name":"Isopropanol","IUPAC Name":"Propan-2-ol","Molecular Formula":"C3H8O","SMILES":"CC(C)O","InChI":"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChIKey":"KFZMGEQAYNKOFK-UHFFFAOYSA-N","Average Mass":60.096,"Monoisotopic Mass":60.05752}
{"CAS":"630-19-3","Substance Name":"Propanal, 2,2-dimethyl-","IUPAC Name":"2,2-Dimethylpropanal","Molecular Formula":"C5H10O","SMILES":"CC(C)(C)C=O","InChI":"InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3","InChIKey":"FJJYHTVHBVXEEQ-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"78998-15-9","Substance Name":"Octaazacubane","IUPAC Name":"Pentacyclo[4.2.0.0~2,5~.0~3,8~.0~4,7~]octaazane","Molecular Formula":"N8","SMILES":"N12N3N4N1N1N2N3N41","InChI":"InChI=1S/N8/c1-2-5-3(1)7-4(1)6(2)8(5)7","InChIKey":"QKLIVIBCUWQEME-UHFFFAOYSA-N","Average Mass":112.056,"Monoisotopic Mass":112.02459}
{"CAS":"NOCAS_1336439","Substance Name":"N,N,N‐Trimethyl‐3‐{[methyl(propan‐2‐ yloxy)phosphoryl]oxy}‐5‐{3‐[3‐ (trimethylazaniumyl)phenoxy]propoxy}anilinium bis(tetraphenylboranuide)","Molecular Formula":"C73H81B2N2O5P","SMILES":"C1=CC=C(C=C1)[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CC(C)OP(C)(=O)OC1=CC(=CC(OCCCOC2=CC=CC(=C2)[N+](C)(C)C)=C1)[N+](C)(C)C","InChI":"InChI=1/C25H41N2O5P.2C24H20B/c1-20(2)31-33(9,28)32-25-18-22(27(6,7)8)17-24(19-25)30-15-11-14-29-23-13-10-12-21(16-23)26(3,4)5;2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h10,12-13,16-20H,11,14-15H2,1-9H3;2*1-20H/q+2;2*-1","InChIKey":"JVVQIPCTBBUOET-UHFFFAOYNA-N","Average Mass":1119.05,"Monoisotopic Mass":1118.60692}
{"CAS":"35880-54-7","Substance Name":"(TB-5-22)-Dicarbonyltris(triphenylphosphine)ruthenium","Molecular Formula":"C56H45O2P3Ru","SMILES":"[O]#C[Ru](C#[O])([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/3C18H15P.2CO.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;/h3*1-15H;;;/q;;;;;+3","InChIKey":"ZMCWEABRVHRHSC-UHFFFAOYSA-N","Average Mass":943.96,"Monoisotopic Mass":944.16594}
{"CAS":"120-18-3","Substance Name":"Naphthalene-2-sulfonic acid","IUPAC Name":"Naphthalene-2-sulfonic acid","Molecular Formula":"C10H8O3S","SMILES":"OS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)","InChIKey":"KVBGVZZKJNLNJU-UHFFFAOYSA-N","Average Mass":208.23,"Monoisotopic Mass":208.01942}
{"CAS":"24558-01-8","Substance Name":"Levofacetoperane","IUPAC Name":"(R)-Phenyl[(2R)-piperidin-2-yl]methyl acetate","Molecular Formula":"C14H19NO2","SMILES":"[H][C@@]1(CCCCN1)[C@H](OC(C)=O)C1=CC=CC=C1","InChI":"InChI=1S/C14H19NO2/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14-/m1/s1","InChIKey":"BKPLVPRTTWIDNL-ZIAGYGMSSA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"495-69-2","Substance Name":"Hippuric acid","IUPAC Name":"N-Benzoylglycine","Molecular Formula":"C9H9NO3","SMILES":"OC(=O)CNC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)","InChIKey":"QIAFMBKCNZACKA-UHFFFAOYSA-N","Average Mass":179.175,"Monoisotopic Mass":179.05824}
{"CAS":"3583-64-0","Substance Name":"Bumadizone","IUPAC Name":"2-(1,2-Diphenylhydrazinecarbonyl)hexanoic acid","Molecular Formula":"C19H22N2O3","SMILES":"CCCCC(C(O)=O)C(=O)N(NC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)","InChIKey":"FLWFHHFTIRLFPV-UHFFFAOYSA-N","Average Mass":326.396,"Monoisotopic Mass":326.16304}
{"CAS":"627-20-3","Substance Name":"(2Z)-2-Pentene","IUPAC Name":"(2Z)-Pent-2-ene","Molecular Formula":"C5H10","SMILES":"CC\\C=C/C","InChI":"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-","InChIKey":"QMMOXUPEWRXHJS-HYXAFXHYSA-N","Average Mass":70.135,"Monoisotopic Mass":70.07825}
{"CAS":"92-52-4","Substance Name":"Biphenyl","IUPAC Name":"1,1'-Biphenyl","Molecular Formula":"C12H10","SMILES":"C1=CC=C(C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H","InChIKey":"ZUOUZKKEUPVFJK-UHFFFAOYSA-N","Average Mass":154.212,"Monoisotopic Mass":154.07825}
{"CAS":"14187-32-7","Substance Name":"Dibenzo-18-crown-6","IUPAC Name":"6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine","Molecular Formula":"C20H24O6","SMILES":"C1COC2=CC=CC=C2OCCOCCOC2=C(OCCO1)C=CC=C2","InChI":"InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2","InChIKey":"YSSSPARMOAYJTE-UHFFFAOYSA-N","Average Mass":360.406,"Monoisotopic Mass":360.15729}
{"CAS":"2387496-06-0","Substance Name":"Ethyl N-[1-(diethylamino)ethylidene]phosphoramidofluoridate","Molecular Formula":"C8H18FN2O2P","SMILES":"CCOP(F)(=O)N=C(C)N(CC)CC","InChI":"InChI=1/C8H18FN2O2P/c1-5-11(6-2)8(4)10-14(9,12)13-7-3/h5-7H2,1-4H3","InChIKey":"SBPSVLLDDYOPDZ-UHFFFAOYSA-N","Average Mass":224.216,"Monoisotopic Mass":224.10899}
{"CAS":"16805-10-0","Substance Name":"mearnsetin","IUPAC Name":"2-(3,5-Dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O8","SMILES":"COC1=C(O)C=C(C=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3","InChIKey":"HKEQVXVLTOSXLQ-UHFFFAOYSA-N","Average Mass":332.264,"Monoisotopic Mass":332.05322}
{"CAS":"152074-97-0","Substance Name":"Dirucotide","Molecular Formula":"C92H141N25O26","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O","InChI":"InChI=1S/C92H141N25O26/c1-11-48(8)72(88(139)112-71(47(6)7)87(138)114-73(49(9)118)90(141)117-36-22-29-63(117)83(134)104-56(28-20-34-100-92(97)98)78(129)115-74(50(10)119)91(142)143)113-82(133)61(41-65(95)120)107-76(127)55(27-18-19-33-93)103-79(130)58(37-51-23-14-12-15-24-51)105-80(131)59(38-52-25-16-13-17-26-52)106-81(132)60(39-53-43-99-44-101-53)108-85(136)69(45(2)3)111-86(137)70(46(4)5)110-84(135)64-30-21-35-116(64)89(140)62(42-66(96)121)109-77(128)57(31-32-67(122)123)102-75(126)54(94)40-68(124)125/h12-17,23-26,43-50,54-64,69-74,118-119H,11,18-22,27-42,93-94H2,1-10H3,(H2,95,120)(H2,96,121)(H,99,101)(H,102,126)(H,103,130)(H,104,134)(H,105,131)(H,106,132)(H,107,127)(H,108,136)(H,109,128)(H,110,135)(H,111,137)(H,112,139)(H,113,133)(H,114,138)(H,115,129)(H,122,123)(H,124,125)(H,142,143)(H4,97,98,100)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-/m0/s1","InChIKey":"RCTCWZRPYFBGLQ-WMCRPSJMSA-N","Average Mass":2013.289,"Monoisotopic Mass":2012.04796}
{"CAS":"1256580-46-7","Substance Name":"Alectinib","IUPAC Name":"9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile","Molecular Formula":"C30H34N4O2","SMILES":"CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O","InChI":"InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3","InChIKey":"KDGFLJKFZUIJMX-UHFFFAOYSA-N","Average Mass":482.628,"Monoisotopic Mass":482.26818}
{"CAS":"15052-05-8","Substance Name":"5,6,7,8-Tetrahydro-1,3-dioxolo(4,5-g)isoquinoline hydrochloride","IUPAC Name":"5,6,7,8-Tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinoline--hydrogen chloride (1/1)","Molecular Formula":"C10H12ClNO2","SMILES":"Cl.C1OC2=C(O1)C=C1CNCCC1=C2","InChI":"InChI=1S/C10H11NO2.ClH/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10;/h3-4,11H,1-2,5-6H2;1H","InChIKey":"DOJLHSBHORQYDE-UHFFFAOYSA-N","Average Mass":213.66,"Monoisotopic Mass":213.05566}
{"CAS":"160098-96-4","Substance Name":"2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine","IUPAC Name":"2-(Furan-2-yl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine","Molecular Formula":"C18H15N7O","SMILES":"NC1=NC2=C(C=NN2CCC2=CC=CC=C2)C2=NC(=NN12)C1=CC=CO1","InChI":"InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)","InChIKey":"UTLPKQYUXOEJIL-UHFFFAOYSA-N","Average Mass":345.366,"Monoisotopic Mass":345.13381}
{"CAS":"520-33-2","Substance Name":"Hesperetin","IUPAC Name":"(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C16H14O6","SMILES":"COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2O","InChI":"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1","InChIKey":"AIONOLUJZLIMTK-AWEZNQCLSA-N","Average Mass":302.282,"Monoisotopic Mass":302.07904}
{"CAS":"79-29-8","Substance Name":"2,3-Dimethylbutane","IUPAC Name":"2,3-Dimethylbutane","Molecular Formula":"C6H14","SMILES":"CC(C)C(C)C","InChI":"InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3","InChIKey":"ZFFMLCVRJBZUDZ-UHFFFAOYSA-N","Average Mass":86.178,"Monoisotopic Mass":86.10955}
{"CAS":"7722-64-7","Substance Name":"Potassium permanganate","IUPAC Name":"Potassium tetraoxidomanganate(1-)","Molecular Formula":"KMnO4","SMILES":"[K+].[O-][Mn](=O)(=O)=O","InChI":"InChI=1S/K.Mn.4O/q+1;;;;;-1","InChIKey":"VZJVWSHVAAUDKD-UHFFFAOYSA-N","Average Mass":158.032,"Monoisotopic Mass":157.88141}
{"CAS":"609-36-9","Substance Name":"DL-Proline","IUPAC Name":"Proline","Molecular Formula":"C5H9NO2","SMILES":"OC(=O)C1CCCN1","InChI":"InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","InChIKey":"ONIBWKKTOPOVIA-UHFFFAOYSA-N","Average Mass":115.132,"Monoisotopic Mass":115.06333}
{"CAS":"76-06-2","Substance Name":"Trichloronitromethane","IUPAC Name":"Trichloro(nitro)methane","Molecular Formula":"CCl3NO2","SMILES":"[O-][N+](=O)C(Cl)(Cl)Cl","InChI":"InChI=1S/CCl3NO2/c2-1(3,4)5(6)7","InChIKey":"LFHISGNCFUNFFM-UHFFFAOYSA-N","Average Mass":164.37,"Monoisotopic Mass":162.89946}
{"CAS":"807-31-8","Substance Name":"Aceperone","IUPAC Name":"N-({1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-phenylpiperidin-4-yl}methyl)acetamide","Molecular Formula":"C24H29FN2O2","SMILES":"CC(=O)NCC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)","InChIKey":"VDGZERMDPAAZEJ-UHFFFAOYSA-N","Average Mass":396.506,"Monoisotopic Mass":396.22131}
{"CAS":"23198-01-8","Substance Name":"5-Methyluridine 5′-triphosphate","IUPAC Name":"5-Methyluridine 5'-(tetrahydrogen triphosphate)","Molecular Formula":"C10H17N2O15P3","SMILES":"CC1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O","InChI":"InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1","InChIKey":"RZCIEJXAILMSQK-JXOAFFINSA-N","Average Mass":498.166,"Monoisotopic Mass":497.98418}
{"CAS":"15625-89-5","Substance Name":"Trimethylolpropane triacrylate","IUPAC Name":"2,2-Bis{[(prop-2-enoyl)oxy]methyl}butyl prop-2-enoate (non-preferred name)","Molecular Formula":"C15H20O6","SMILES":"CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C","InChI":"InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3","InChIKey":"DAKWPKUUDNSNPN-UHFFFAOYSA-N","Average Mass":296.319,"Monoisotopic Mass":296.12599}
{"CAS":"109-76-2","Substance Name":"1,3-Diaminopropane","IUPAC Name":"Propane-1,3-diamine","Molecular Formula":"C3H10N2","SMILES":"NCCCN","InChI":"InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","InChIKey":"XFNJVJPLKCPIBV-UHFFFAOYSA-N","Average Mass":74.127,"Monoisotopic Mass":74.0844}
{"CAS":"80028-57-5","Substance Name":"2-Ethenyl-4H-1,3-dithiin","IUPAC Name":"2-Ethenyl-2H,4H-1,3-dithiine","Molecular Formula":"C6H8S2","SMILES":"C=CC1SCC=CS1","InChI":"InChI=1/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2","InChIKey":"XUKBDTUPIIADOP-UHFFFAOYSA-N","Average Mass":144.25,"Monoisotopic Mass":144.00674}
{"CAS":"10049-05-5","Substance Name":"Chromium(2+) dichloride","IUPAC Name":"Chromium(2+) dichloride","Molecular Formula":"Cl2Cr","SMILES":"[Cl-].[Cl-].[Cr++]","InChI":"InChI=1S/2ClH.Cr/h2*1H;/q;;+2/p-2","InChIKey":"XBWRJSSJWDOUSJ-UHFFFAOYSA-L","Average Mass":122.9,"Monoisotopic Mass":121.87821}
{"CAS":"14357-76-7","Substance Name":"Dihydroetorphine","IUPAC Name":"(18R)-18-[(2R)-2-Hydroxypentan-2-yl]-6-methoxy-17-methyl-5alpha,6beta,14beta-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol","Molecular Formula":"C25H35NO4","SMILES":"[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)CCC)=CC=C3O","InChI":"InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1","InChIKey":"BRTSNYPDACNMIP-FAWZKKEFSA-N","Average Mass":413.558,"Monoisotopic Mass":413.25661}
{"CAS":"486-21-5","Substance Name":"Isofraxidin","IUPAC Name":"7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one","Molecular Formula":"C11H10O5","SMILES":"COC1=C(O)C(OC)=C2OC(=O)C=CC2=C1","InChI":"InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3","InChIKey":"HOEVRHHMDJKUMZ-UHFFFAOYSA-N","Average Mass":222.196,"Monoisotopic Mass":222.05282}
{"CAS":"12769-96-9","Substance Name":"C.I. Pigment Violet 15"}
{"CAS":"1221-56-3","Substance Name":"Ipodate sodium","IUPAC Name":"Sodium 3-(3-{[(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoate","Molecular Formula":"C12H12I3N2NaO2","SMILES":"[Na+].CN(C)C=NC1=C(I)C(CCC([O-])=O)=C(I)C=C1I","InChI":"InChI=1S/C12H13I3N2O2.Na/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/q;+1/p-1","InChIKey":"ZFHZUGUCWJVEQC-UHFFFAOYSA-M","Average Mass":619.943,"Monoisotopic Mass":619.79306}
{"CAS":"13408-78-1","Substance Name":"Cobalamine","Molecular Formula":"C62H88CoN13O14P","SMILES":"[Co+3].CC(C\\N=C(/O)CCC1(C)C(CC(O)=N)C2N=C1\\C(C)=C1/N=C(/C=C3\\N=C(\\C(\\C)=C4/NC2(C)C(C)(CC(O)=N)C4CCC([O-])=N)C(C)(CC(O)=N)C3CCC([O-])=N)C(C)(C)C1CCC([O-])=N)OP(O)(=O)OC1C(CO)OC(C1O)[N+]1=CNC2=C1C=C(C)C(C)=C2","InChI":"InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2","InChIKey":"NSLAUEAQDBERRV-UHFFFAOYNA-L","Average Mass":1329.369,"Monoisotopic Mass":1328.56378}
{"CAS":"59-67-6","Substance Name":"Nicotinic acid","IUPAC Name":"Pyridine-3-carboxylic acid","Molecular Formula":"C6H5NO2","SMILES":"OC(=O)C1=CC=CN=C1","InChI":"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","InChIKey":"PVNIIMVLHYAWGP-UHFFFAOYSA-N","Average Mass":123.111,"Monoisotopic Mass":123.03203}
{"CAS":"18679-18-0","Substance Name":"Dihydro-5-(2Z)-2-octen-1-yl-2(3H)-furanone","IUPAC Name":"5-[(2Z)-Oct-2-en-1-yl]oxolan-2-one","Molecular Formula":"C12H20O2","SMILES":"CCCCC\\C=C/CC1CCC(=O)O1","InChI":"InChI=1/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6-","InChIKey":"QFXOXDSHNXAFEY-SREVYHEPSA-N","Average Mass":196.29,"Monoisotopic Mass":196.14633}
{"CAS":"86052-04-2","Substance Name":"3-Methylthiofentanyl","IUPAC Name":"N-{3-Methyl-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}-N-phenylpropanamide","Molecular Formula":"C21H28N2OS","SMILES":"CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1C)C1=CC=CC=C1","InChI":"InChI=1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3","InChIKey":"SRARDYUHGVMEQI-UHFFFAOYSA-N","Average Mass":356.53,"Monoisotopic Mass":356.19223}
{"CAS":"14693-81-3","Substance Name":"Tantalum iodide (TaI5)","Molecular Formula":"I5Ta","SMILES":"I[Ta](I)(I)(I)I","InChI":"InChI=1S/5HI.Ta/h5*1H;/q;;;;;+5/p-5","InChIKey":"MISXNQITXACHNJ-UHFFFAOYSA-I","Average Mass":815.47023,"Monoisotopic Mass":815.47035}
{"CAS":"718635-93-9","Substance Name":"1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one","IUPAC Name":"9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one","Molecular Formula":"C19H27NO3","SMILES":"COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1","InChI":"InChI=1/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3","InChIKey":"MKJIEFSOBYUXJB-UHFFFAOYSA-N","Average Mass":317.429,"Monoisotopic Mass":317.19909}
{"CAS":"41096-46-2","Substance Name":"Hydroprene","IUPAC Name":"Ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate","Molecular Formula":"C17H30O2","SMILES":"CCOC(=O)\\C=C(/C)\\C=C\\CC(C)CCCC(C)C","InChI":"InChI=1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+","InChIKey":"FYQGBXGJFWXIPP-UEVLXMDPSA-N","Average Mass":266.425,"Monoisotopic Mass":266.22458}
{"CAS":"1403-66-3","Substance Name":"Gentamicin"}
{"CAS":"146488-64-4","Substance Name":"Debromomarinone","Molecular Formula":"C25H28O5","SMILES":"CC(C)=CCC[C@]1(C)OC2=C([C@H]3C=C(C)CC[C@@H]13)C(=O)C1=CC(O)=CC(O)=C1C2=O","InChI":"InChI=1S/C25H28O5/c1-13(2)6-5-9-25(4)18-8-7-14(3)10-16(18)21-22(28)17-11-15(26)12-19(27)20(17)23(29)24(21)30-25/h6,10-12,16,18,26-27H,5,7-9H2,1-4H3/t16-,18+,25-/m0/s1","InChIKey":"DPALYVVGGATILJ-UVNWJPITSA-N","Average Mass":408.494,"Monoisotopic Mass":408.19367}
{"CAS":"25451-15-4","Substance Name":"Felbamate","IUPAC Name":"2-Phenylpropane-1,3-diyl dicarbamate","Molecular Formula":"C11H14N2O4","SMILES":"NC(=O)OCC(COC(N)=O)C1=CC=CC=C1","InChI":"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)","InChIKey":"WKGXYQFOCVYPAC-UHFFFAOYSA-N","Average Mass":238.243,"Monoisotopic Mass":238.09536}
{"CAS":"4547-76-6","Substance Name":"Diacetylhexestrol","Molecular Formula":"C22H26O4","SMILES":"[H]C(CC)(C1=CC=C(OC(C)=O)C=C1)C([H])(CC)C1=CC=C(OC(C)=O)C=C1","InChI":"InChI=1/C22H26O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h7-14,21-22H,5-6H2,1-4H3/t21-,22+","InChIKey":"GWEREDCWIUZACS-SZPZYZBQNA-N","Average Mass":354.446,"Monoisotopic Mass":354.18311}
{"CAS":"98537-40-7","Substance Name":"3,4,5,beta-Tetramethoxyphenethylamine","IUPAC Name":"2-Methoxy-2-(3,4,5-trimethoxyphenyl)ethan-1-amine","Molecular Formula":"C12H19NO4","SMILES":"COC(CN)C1=CC(OC)=C(OC)C(OC)=C1","InChI":"InChI=1/C12H19NO4/c1-14-9-5-8(11(7-13)16-3)6-10(15-2)12(9)17-4/h5-6,11H,7,13H2,1-4H3","InChIKey":"GAKIJEPUVBHWCK-UHFFFAOYSA-N","Average Mass":241.287,"Monoisotopic Mass":241.13141}
{"CAS":"116-06-3","Substance Name":"Aldicarb","IUPAC Name":"7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one","Molecular Formula":"C7H14N2O2S","SMILES":"CNC(=O)ON=CC(C)(C)SC","InChI":"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","InChIKey":"QGLZXHRNAYXIBU-UHFFFAOYSA-N","Average Mass":190.26,"Monoisotopic Mass":190.0776}
{"CAS":"83213-67-6","Substance Name":"(1S,5R)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane","IUPAC Name":"(1S,5R)-1-(4-Methylphenyl)-3-azabicyclo[3.1.0]hexane","Molecular Formula":"C12H15N","SMILES":"CC1=CC=C(C=C1)[C@]12C[C@H]1CNC2","InChI":"InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3/t11-,12+/m0/s1","InChIKey":"OFYVIGTWSQPCLF-NWDGAFQWSA-N","Average Mass":173.259,"Monoisotopic Mass":173.12045}
{"CAS":"59-47-2","Substance Name":"Mephenesin","IUPAC Name":"3-(2-Methylphenoxy)propane-1,2-diol","Molecular Formula":"C10H14O3","SMILES":"CC1=CC=CC=C1OCC(O)CO","InChI":"InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3","InChIKey":"JWDYCNIAQWPBHD-UHFFFAOYSA-N","Average Mass":182.219,"Monoisotopic Mass":182.09429}
{"CAS":"14808-79-8","Substance Name":"Sulfate","IUPAC Name":"Sulfate","Molecular Formula":"O4S","SMILES":"[O-]S([O-])(=O)=O","InChI":"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2","InChIKey":"QAOWNCQODCNURD-UHFFFAOYSA-L","Average Mass":96.06,"Monoisotopic Mass":95.95283}
{"CAS":"115-02-6","Substance Name":"Azaserine","IUPAC Name":"O-(Diazoacetyl)-L-serine","Molecular Formula":"C5H7N3O4","SMILES":"N[C@@H](COC(=O)C=[N+]=[N-])C(O)=O","InChI":"InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1","InChIKey":"MZZGOOYMKKIOOX-VKHMYHEASA-N","Average Mass":173.128,"Monoisotopic Mass":173.04366}
{"CAS":"NOCAS_862015","Substance Name":"1H-Indol-3-yl hexopyranoside","IUPAC Name":"1H-Indol-3-yl hexopyranoside","Molecular Formula":"C14H17NO6","SMILES":"OCC1OC(OC2=CNC3=CC=CC=C23)C(O)C(O)C1O","InChI":"InChI=1/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2","InChIKey":"XVARCVCWNFACQC-UHFFFAOYSA-N","Average Mass":295.291,"Monoisotopic Mass":295.10559}
{"CAS":"56-94-0","Substance Name":"Demecarium bromide","IUPAC Name":"2,2'-{Decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium) dibromide","Molecular Formula":"C32H52Br2N4O4","SMILES":"[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)OC1=C(C=CC=C1)[N+](C)(C)C)C(=O)OC1=C(C=CC=C1)[N+](C)(C)C","InChI":"InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-23-17-15-21-27(29)35(3,4)5)25-19-13-11-9-10-12-14-20-26-34(2)32(38)40-30-24-18-16-22-28(30)36(6,7)8;;/h15-18,21-24H,9-14,19-20,25-26H2,1-8H3;2*1H/q+2;;/p-2","InChIKey":"GYJIXUBSGDFDNX-UHFFFAOYSA-L","Average Mass":716.6,"Monoisotopic Mass":714.23553}
{"CAS":"12372-56-4","Substance Name":"Nitric acid--titanium (4/1)","IUPAC Name":"Nitric acid--titanium (4/1)","Molecular Formula":"H4N4O12Ti","SMILES":"[Ti].ON(=O)=O.ON(=O)=O.ON(=O)=O.ON(=O)=O","InChI":"InChI=1S/4HNO3.Ti/c4*2-1(3)4;/h4*(H,2,3,4);","InChIKey":"WDTVZGCQCHXNKT-UHFFFAOYSA-N","Average Mass":299.915,"Monoisotopic Mass":299.93051}
{"CAS":"1758-73-2","Substance Name":"Amino(imino)methanesulfinic acid","IUPAC Name":"Amino(imino)methanesulfinic acid","Molecular Formula":"CH4N2O2S","SMILES":"NC(=N)S(O)=O","InChI":"InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h(H3,2,3)(H,4,5)","InChIKey":"FYOWZTWVYZOZSI-UHFFFAOYSA-N","Average Mass":108.12,"Monoisotopic Mass":107.99935}
{"CAS":"75-36-5","Substance Name":"Acetyl chloride","IUPAC Name":"Acetyl chloride","Molecular Formula":"C2H3ClO","SMILES":"CC(Cl)=O","InChI":"InChI=1S/C2H3ClO/c1-2(3)4/h1H3","InChIKey":"WETWJCDKMRHUPV-UHFFFAOYSA-N","Average Mass":78.5,"Monoisotopic Mass":77.98724}
{"CAS":"61971-47-9","Substance Name":"Dithallium(1+) 3-(carboxylatooxy)-3-oxopropanoate","IUPAC Name":"Dithallium(1+) 3-(carboxylatooxy)-3-oxopropanoate","Molecular Formula":"C4H2O6Tl2","SMILES":"[Tl+].[Tl+].[O-]C(=O)CC(=O)OC([O-])=O","InChI":"InChI=1S/C4H4O6.2Tl/c5-2(6)1-3(7)10-4(8)9;;/h1H2,(H,5,6)(H,8,9);;/q;2*+1/p-2","InChIKey":"QHRSTSUOSNUUHN-UHFFFAOYSA-L","Average Mass":554.81,"Monoisotopic Mass":555.93399}
{"CAS":"14523-22-9","Substance Name":"Bis(dicarbonylrhodium chloride)","Molecular Formula":"C4Cl2O4Rh2","SMILES":"[O]#C[Rh+]1([Cl-][Rh+]([Cl-]1)(C#[O])C#[O])C#[O]","InChI":"InChI=1S/4CO.2ClH.2Rh/c4*1-2;;;;/h;;;;2*1H;;/q;;;;;;2*+1/p-2","InChIKey":"FGKDXBICTVUSPK-UHFFFAOYSA-L","Average Mass":388.75,"Monoisotopic Mass":387.72836}
{"CAS":"12134-48-4","Substance Name":"Uranium fluoride (U2F9)"}
{"CAS":"69102-90-5","Substance Name":"1,3-Butadiene, homopolymer, hydroxy-terminated"}
{"CAS":"35963-37-2","Substance Name":"Inotodiol","IUPAC Name":"(22R)-Lanosta-8,24-diene-3beta,22-diol","Molecular Formula":"C30H50O2","SMILES":"[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)[C@H](O)CC=C(C)C","InChI":"InChI=1S/C30H50O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,24-26,31-32H,10-18H2,1-8H3/t20-,21+,24+,25-,26-,28+,29+,30-/m0/s1","InChIKey":"KKWJCGCIAHLFNE-KFPHZHIMSA-N","Average Mass":442.728,"Monoisotopic Mass":442.38108}
{"CAS":"10481-92-2","Substance Name":"Amurensine","IUPAC Name":"(5R,11S)-8-Methoxy-13-methyl-10,11-dihydro-2H,5H-11,5-(epiminomethano)benzo[4',5']cyclohepta[1',2':4,5]benzo[1,2-d][1,3]dioxol-7-ol","Molecular Formula":"C19H19NO4","SMILES":"COC1=C(O)C=C2[C@H]3CN(C)[C@@H](CC2=C1)C1=CC2=C(OCO2)C=C31","InChI":"InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1","InChIKey":"BXWVSGUITWLTOD-CABCVRRESA-N","Average Mass":325.364,"Monoisotopic Mass":325.13141}
{"CAS":"3877-86-9","Substance Name":"Cucurbitacin D","Molecular Formula":"C30H44O7","SMILES":"[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\\C=C\\C(C)(C)O","InChI":"InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1","InChIKey":"SRPHMISUTWFFKJ-QJNWWGCFSA-N","Average Mass":516.675,"Monoisotopic Mass":516.3087}
{"CAS":"27686-84-6","Substance Name":"Masoprocol","IUPAC Name":"4,4'-[(2R,3S)-2,3-Dimethylbutane-1,4-diyl]di(benzene-1,2-diol)","Molecular Formula":"C18H22O4","SMILES":"C[C@H](CC1=CC(O)=C(O)C=C1)[C@@H](C)CC1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+","InChIKey":"HCZKYJDFEPMADG-TXEJJXNPSA-N","Average Mass":302.37,"Monoisotopic Mass":302.15181}
{"CAS":"459-80-3","Substance Name":"3,7-Dimethylocta-2,6-dienoic acid","IUPAC Name":"3,7-Dimethylocta-2,6-dienoic acid","Molecular Formula":"C10H16O2","SMILES":"CC(C)=CCCC(C)=CC(O)=O","InChI":"InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)","InChIKey":"ZHYZQXUYZJNEHD-UHFFFAOYSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"6515-38-4","Substance Name":"3,5,6-Trichloro-2-pyridinol","IUPAC Name":"3,5,6-Trichloropyridin-2-ol","Molecular Formula":"C5H2Cl3NO","SMILES":"OC1=NC(Cl)=C(Cl)C=C1Cl","InChI":"InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)","InChIKey":"WCYYAQFQZQEUEN-UHFFFAOYSA-N","Average Mass":198.43,"Monoisotopic Mass":196.9202}
{"CAS":"68367-52-2","Substance Name":"Sorbinil","IUPAC Name":"(4S)-6-Fluoro-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione","Molecular Formula":"C11H9FN2O3","SMILES":"FC1=CC2=C(OCC[C@]22NC(=O)NC2=O)C=C1","InChI":"InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1","InChIKey":"LXANPKRCLVQAOG-NSHDSACASA-N","Average Mass":236.202,"Monoisotopic Mass":236.05972}
{"CAS":"111-87-5","Substance Name":"1-Octanol","IUPAC Name":"Octan-1-ol","Molecular Formula":"C8H18O","SMILES":"CCCCCCCCO","InChI":"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChIKey":"KBPLFHHGFOOTCA-UHFFFAOYSA-N","Average Mass":130.231,"Monoisotopic Mass":130.13576}
{"CAS":"12523-77-2","Substance Name":"Uranium, tetrakis(tetrahydroborato(1-))-","IUPAC Name":"Borane--uranium (4/1)","Molecular Formula":"B4H12U","SMILES":"[U].[H]B([H])[H].[H]B([H])[H].[H]B([H])[H].[H]B([H])[H]","InChI":"InChI=1S/4BH3.U/h4*1H3;","InChIKey":"YOEQLHCYUNOJGX-UHFFFAOYSA-N","Average Mass":293.36,"Monoisotopic Mass":294.18191}
{"CAS":"543-24-8","Substance Name":"Aceturic Acid","IUPAC Name":"N-Acetylglycine","Molecular Formula":"C4H7NO3","SMILES":"CC(=O)NCC(O)=O","InChI":"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)","InChIKey":"OKJIRPAQVSHGFK-UHFFFAOYSA-N","Average Mass":117.104,"Monoisotopic Mass":117.04259}
{"CAS":"288-74-4","Substance Name":"1,3-dithiole","IUPAC Name":"2H-1,3-Dithiole","Molecular Formula":"C3H4S2","SMILES":"C1SC=CS1","InChI":"InChI=1S/C3H4S2/c1-2-5-3-4-1/h1-2H,3H2","InChIKey":"IVJFXSLMUSQZMC-UHFFFAOYSA-N","Average Mass":104.19,"Monoisotopic Mass":103.97544}
{"CAS":"360-97-4","Substance Name":"1H-Imidazole-4-carboxamide, 5-amino-","IUPAC Name":"4-Amino-1H-imidazole-5-carboxamide","Molecular Formula":"C4H6N4O","SMILES":"NC(=O)C1=C(N)N=CN1","InChI":"InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)","InChIKey":"DVNYTAVYBRSTGK-UHFFFAOYSA-N","Average Mass":126.119,"Monoisotopic Mass":126.05416}
{"CAS":"211311-95-4","Substance Name":"N-2-(4-(4-Cyanophenyl)phenyl)propyl 2-propanesulfonamide","IUPAC Name":"N-[2-(4'-Cyano[1,1'-biphenyl]-4-yl)propyl]propane-2-sulfonamide","Molecular Formula":"C19H22N2O2S","SMILES":"CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)C1=CC=C(C=C1)C#N","InChI":"InChI=1/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3","InChIKey":"HOQAVGZLYRYHSO-UHFFFAOYSA-N","Average Mass":342.46,"Monoisotopic Mass":342.1402}
{"CAS":"262-12-4","Substance Name":"Dibenzo-p-dioxin","IUPAC Name":"Oxanthrene","Molecular Formula":"C12H8O2","SMILES":"O1C2=CC=CC=C2OC2=C1C=CC=C2","InChI":"InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H","InChIKey":"NFBOHOGPQUYFRF-UHFFFAOYSA-N","Average Mass":184.194,"Monoisotopic Mass":184.05243}
{"CAS":"208-96-8","Substance Name":"Acenaphthylene","IUPAC Name":"Acenaphthylene","Molecular Formula":"C12H8","SMILES":"C1=CC2=C3C1=CC=CC3=CC=C2","InChI":"InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H","InChIKey":"HXGDTGSAIMULJN-UHFFFAOYSA-N","Average Mass":152.196,"Monoisotopic Mass":152.0626}
{"CAS":"2180-18-9","Substance Name":"Manganese acetate"}
{"CAS":"78174-97-7","Substance Name":"Panicutine","Molecular Formula":"C23H29NO4","SMILES":"CN1C[C@]2(C)C[C@@H](C[C@@]34[C@H]1[C@H]1C(=O)[C@H]5C[C@@H]3[C@@]1(CC5=C)CC(=O)[C@H]24)OC(C)=O","InChI":"InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1","InChIKey":"CKNLFSFBGRRFCB-OETVPYRWSA-N","Average Mass":383.488,"Monoisotopic Mass":383.20966}
{"CAS":"141-79-7","Substance Name":"4-Methylpent-3-en-2-one","IUPAC Name":"4-Methylpent-3-en-2-one","Molecular Formula":"C6H10O","SMILES":"CC(C)=CC(C)=O","InChI":"InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3","InChIKey":"SHOJXDKTYKFBRD-UHFFFAOYSA-N","Average Mass":98.145,"Monoisotopic Mass":98.07317}
{"CAS":"1404-90-6","Substance Name":"Vancomycin","IUPAC Name":"(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro\n-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~3\n4,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)","Molecular Formula":"C66H75Cl2N9O24","SMILES":"CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC=C(O)C(=C3)C3=C(C=C(O)C=C3O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2","InChI":"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1","InChIKey":"MYPYJXKWCTUITO-LYRMYLQWSA-N","Average Mass":1449.27,"Monoisotopic Mass":1447.4302}
{"CAS":"5023-02-9","Substance Name":"3,4-Dihydro-2-phenyl-2H-1-benzopyran-3,4-diol","IUPAC Name":"2-Phenyl-3,4-dihydro-2H-1-benzopyran-3,4-diol","Molecular Formula":"C15H14O3","SMILES":"OC1C(O)C2=C(OC1C1=CC=CC=C1)C=CC=C2","InChI":"InChI=1/C15H14O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,13-17H","InChIKey":"XIMADJWJJOMVID-UHFFFAOYNA-N","Average Mass":242.274,"Monoisotopic Mass":242.09429}
{"CAS":"3791-75-1","Substance Name":"1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-propanone","IUPAC Name":"1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one","Molecular Formula":"C18H20O5","SMILES":"COC1=CC=C(CCC(=O)C2=C(OC)C=C(OC)C=C2O)C=C1","InChI":"InChI=1S/C18H20O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-5,7-8,10-11,20H,6,9H2,1-3H3","InChIKey":"KGFYDIZALLKOLQ-UHFFFAOYSA-N","Average Mass":316.353,"Monoisotopic Mass":316.13107}
{"CAS":"493-08-3","Substance Name":"2H-1-Benzopyran, 3,4-dihydro-","IUPAC Name":"3,4-Dihydro-2H-1-benzopyran","Molecular Formula":"C9H10O","SMILES":"C1COC2=CC=CC=C2C1","InChI":"InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2","InChIKey":"VZWXIQHBIQLMPN-UHFFFAOYSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"41365-32-6","Substance Name":"Cirsilineol","IUPAC Name":"5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O7","SMILES":"COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1","InChI":"InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","InChIKey":"VKOSQMWSWLZQPA-UHFFFAOYSA-N","Average Mass":344.319,"Monoisotopic Mass":344.0896}
{"CAS":"27293-82-9","Substance Name":"Tyropanic acid","IUPAC Name":"2-[(3-Butanamido-2,4,6-triiodophenyl)methyl]butanoic acid","Molecular Formula":"C15H18I3NO3","SMILES":"CCCC(=O)NC1=C(I)C(CC(CC)C(O)=O)=C(I)C=C1I","InChI":"InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)","InChIKey":"YMOXVLQZFAUUKI-UHFFFAOYSA-N","Average Mass":641.026,"Monoisotopic Mass":640.84208}
{"CAS":"1311-33-7","Substance Name":"Thulium hydroxide (Tm(OH)3)","IUPAC Name":"Thulium trihydroxide","Molecular Formula":"H3O3Tm","SMILES":"[OH-].[OH-].[OH-].[Tm+3]","InChI":"InChI=1S/3H2O.Tm/h3*1H2;/q;;;+3/p-3","InChIKey":"VZLHRXBDVXNVPC-UHFFFAOYSA-K","Average Mass":219.955,"Monoisotopic Mass":219.94244}
{"CAS":"57444-62-9","Substance Name":"Resiniferatoxin","IUPAC Name":"[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-Benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl \n(4-hydroxy-3-methoxyphenyl)acetate","Molecular Formula":"C37H40O9","SMILES":"[H][C@]12O[C@]3(CC4=CC=CC=C4)O[C@]1(C[C@@H](C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)CC(COC(=O)CC3=CC=C(O)C(OC)=C3)=C[C@@]21[H])C(C)=C","InChI":"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1","InChIKey":"DSDNAKHZNJAGHN-MXTYGGKSSA-N","Average Mass":628.718,"Monoisotopic Mass":628.26723}
{"CAS":"49564-56-9","Substance Name":"Fazadinium bromide","IUPAC Name":"1,1'-[(E)-Diazenediyl]bis(3-methyl-2-phenyl-1H-imidazo[1,2-a]pyridin-4-ium) dibromide","Molecular Formula":"C28H24Br2N6","SMILES":"[Br-].[Br-].CC1=C(N(\\N=N\\N2C3=[N+](C=CC=C3)C(C)=C2C2=CC=CC=C2)C2=[N+]1C=CC=C2)C1=CC=CC=C1","InChI":"InChI=1S/C28H24N6.2BrH/c1-21-27(23-13-5-3-6-14-23)33(25-17-9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24;;/h3-20H,1-2H3;2*1H/q+2;;/p-2/b30-29+;;","InChIKey":"LBOZSXSPRGACHC-NFOZGECASA-L","Average Mass":604.35,"Monoisotopic Mass":602.04292}
{"CAS":"21668-77-9","Substance Name":"Propane-1,3-disulfonic acid","IUPAC Name":"Propane-1,3-disulfonic acid","Molecular Formula":"C3H8O6S2","SMILES":"OS(=O)(=O)CCCS(O)(=O)=O","InChI":"InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)","InChIKey":"MGNVWUDMMXZUDI-UHFFFAOYSA-N","Average Mass":204.21,"Monoisotopic Mass":203.97623}
{"CAS":"NOCAS_1336210","Substance Name":"1-(1-Benzofuran-5-yl)-N-methyl-2-butanamine","Molecular Formula":"C13H17NO","SMILES":"CCC(CC1=CC2=C(OC=C2)C=C1)NC","InChI":"InChI=1/C13H17NO/c1-3-12(14-2)9-10-4-5-13-11(8-10)6-7-15-13/h4-8,12,14H,3,9H2,1-2H3","InChIKey":"CTEZPBCLIKEASW-UHFFFAOYNA-N","Average Mass":203.285,"Monoisotopic Mass":203.13101}
{"CAS":"123-38-6","Substance Name":"Propanal","IUPAC Name":"Propanal","Molecular Formula":"C3H6O","SMILES":"CCC=O","InChI":"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3","InChIKey":"NBBJYMSMWIIQGU-UHFFFAOYSA-N","Average Mass":58.08,"Monoisotopic Mass":58.04187}
{"CAS":"18631-90-8","Substance Name":"3-Methylcyclopropene","Molecular Formula":"C4H6","SMILES":"CC1C=C1","InChI":"InChI=1S/C4H6/c1-4-2-3-4/h2-4H,1H3","InChIKey":"FAPGNCCCFGCZKP-UHFFFAOYSA-N","Average Mass":54.092,"Monoisotopic Mass":54.04695}
{"CAS":"6606-65-1","Substance Name":"Butyl cyanoacrylate","IUPAC Name":"Butyl 2-cyanoprop-2-enoate","Molecular Formula":"C8H11NO2","SMILES":"CCCCOC(=O)C(=C)C#N","InChI":"InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3","InChIKey":"JJJFUHOGVZWXNQ-UHFFFAOYSA-N","Average Mass":153.181,"Monoisotopic Mass":153.07898}
{"CAS":"13768-38-2","Substance Name":"Osmium hexafluoride","IUPAC Name":"Osmium(6+) hexafluoride","Molecular Formula":"F6Os","SMILES":"F[Os](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Os/h6*1H;/q;;;;;;+6/p-6","InChIKey":"MLKFZZUUYQWFMO-UHFFFAOYSA-H","Average Mass":304.22,"Monoisotopic Mass":305.9519}
{"CAS":"61789-60-4","Substance Name":"Pitch"}
{"CAS":"42529-06-6","Substance Name":"6-Hydroxycyanidin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-1-benzopyran-1-ium","Molecular Formula":"C15H11O7","SMILES":"OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p+1","InChIKey":"PWDAKBACEAGRSH-UHFFFAOYSA-O","Average Mass":303.245,"Monoisotopic Mass":303.04993}
{"CAS":"13870-90-1","Substance Name":"Coenzyme B12","Molecular Formula":"C72H100CoN18O17P","SMILES":"CC(CNC(=O)CCC1(C)C(CC(N)=O)C2N([Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=CN=C4N)\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)\\C(C)(CC(N)=O)C3CCC(N)=O)/C(C)(C)C1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2","InChI":"InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31?,34?,35?,36?,37?,41-,52-,53-,56?,57+,59?,60?,61?,62?;4-,6-,7-,10-;/m11./s1","InChIKey":"ZIHHMGTYZOSFRC-CXGXMSGESA-L","Average Mass":1579.608,"Monoisotopic Mass":1578.65834}
{"CAS":"2679-01-8","Substance Name":"Methylene green","IUPAC Name":"3,7-Bis(dimethylamino)-4-nitrophenothiazin-5-ium chloride","Molecular Formula":"C16H17ClN4O2S","SMILES":"[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(N(C)C)=C3N(=O)=O)N=C2C=C1","InChI":"InChI=1S/C16H17N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9H,1-4H3;1H/q+1;/p-1","InChIKey":"YYGBVRCTHASBKD-UHFFFAOYSA-M","Average Mass":364.85,"Monoisotopic Mass":364.07608}
{"CAS":"35457-80-8","Substance Name":"Midecamycin","IUPAC Name":"(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-hydroxy-5-methoxy-9,\n16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl propanoate (non-preferred name)","Molecular Formula":"C41H67NO15","SMILES":"CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C","InChI":"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1","InChIKey":"DMUAPQTXSSNEDD-QALJCMCCSA-N","Average Mass":813.979,"Monoisotopic Mass":813.45107}
{"CAS":"76896-80-5","Substance Name":"1-Hydroxy-3-(2',4',7'-undecatrienylidine)triazene","IUPAC Name":"N-[(1E,2E,4E,7E)-Undeca-2,4,7-trien-1-ylidene]nitrous hydrazide","Molecular Formula":"C11H17N3O","SMILES":"CCC\\C=C\\C\\C=C\\C=C\\C=N\\NN=O","InChI":"InChI=1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11H,2-3,6H2,1H3,(H,13,15)/b5-4+,8-7+,10-9+,12-11+","InChIKey":"NKTGCVUIESDXPU-YLEPRARLSA-N","Average Mass":207.277,"Monoisotopic Mass":207.13716}
{"CAS":"180989-26-8","Substance Name":"(6aR,9R,10aR)-3-[(1Z)-1-Hepten-1-yl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol","Molecular Formula":"C23H34O3","SMILES":"[H][C@@]12C[C@H](CO)CC[C@@]1([H])C(C)(C)OC1=CC(\\C=C/CCCCC)=CC(O)=C21","InChI":"InChI=1S/C23H34O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h8-9,13-14,17-19,24-25H,4-7,10-12,15H2,1-3H3/b9-8-/t17-,18-,19-/m1/s1","InChIKey":"NJIKRWBGUIYKJM-FORFBYLSSA-N","Average Mass":358.522,"Monoisotopic Mass":358.25079}
{"CAS":"13106-76-8","Substance Name":"Ammonium molybdate(VI)","IUPAC Name":"Diammonium tetraoxidomolybdate(2-)","Molecular Formula":"H8MoN2O4","SMILES":"[NH4+].[NH4+].[O-][Mo]([O-])(=O)=O","InChI":"InChI=1S/Mo.2H3N.4O/h;2*1H3;;;;/q;;;;;2*-1/p+2","InChIKey":"APUPEJJSWDHEBO-UHFFFAOYSA-P","Average Mass":196.02,"Monoisotopic Mass":197.95381}
{"CAS":"479-59-4","Substance Name":"1H,5H-Benzo[ij]quinolizine, 2,3,6,7-tetrahydro-","IUPAC Name":"2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline","Molecular Formula":"C12H15N","SMILES":"C1CN2CCCC3=C2C(C1)=CC=C3","InChI":"InChI=1S/C12H15N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1,4-5H,2-3,6-9H2","InChIKey":"DZFWNZJKBJOGFQ-UHFFFAOYSA-N","Average Mass":173.259,"Monoisotopic Mass":173.12045}
{"CAS":"21679-14-1","Substance Name":"Fludarabine","IUPAC Name":"9-beta-D-Arabinofuranosyl-2-fluoro-9H-purin-6-amine","Molecular Formula":"C10H12FN5O4","SMILES":"NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1","InChIKey":"HBUBKKRHXORPQB-FJFJXFQQSA-N","Average Mass":285.235,"Monoisotopic Mass":285.08733}
{"CAS":"58994-96-0","Substance Name":"Ranimustine","IUPAC Name":"Methyl 6-{[(2-chloroethyl)(nitroso)carbamoyl]amino}-6-deoxy-alpha-D-glucopyranoside","Molecular Formula":"C10H18ClN3O7","SMILES":"CO[C@H]1O[C@H](CNC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1","InChIKey":"AHHFEZNOXOZZQA-ZEBDFXRSSA-N","Average Mass":327.72,"Monoisotopic Mass":327.08333}
{"CAS":"13464-24-9","Substance Name":"Phenol, 4,4'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-","IUPAC Name":"4,4'-(4-Methylpent-1-ene-2,4-diyl)diphenol","Molecular Formula":"C18H20O2","SMILES":"CC(C)(CC(=C)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3","InChIKey":"MZLYLGGRVAFGBY-UHFFFAOYSA-N","Average Mass":268.356,"Monoisotopic Mass":268.14633}
{"CAS":"31175-20-9","Substance Name":"Perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid-tetrafluoroethylene polymer"}
{"CAS":"121-33-5","Substance Name":"4-Hydroxy-3-methoxybenzaldehyde","IUPAC Name":"4-Hydroxy-3-methoxybenzaldehyde","Molecular Formula":"C8H8O3","SMILES":"COC1=C(O)C=CC(C=O)=C1","InChI":"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3","InChIKey":"MWOOGOJBHIARFG-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"67506-30-3","Substance Name":"Neurolenin B","Molecular Formula":"C22H30O8","SMILES":"CC(C)CC(=O)O[C@H]1[C@@H]2[C@@H](C[C@@H](C)\\C=C/C(=O)[C@@](C)(O)[C@@H]1OC(C)=O)OC(=O)C2=C","InChI":"InChI=1/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/s2","InChIKey":"UVRIFAYGSSDVER-BQLOFSSGNA-N","Average Mass":422.474,"Monoisotopic Mass":422.19407}
{"CAS":"75-71-8","Substance Name":"Dichlorodifluoromethane","IUPAC Name":"Dichloro(difluoro)methane","Molecular Formula":"CCl2F2","SMILES":"FC(F)(Cl)Cl","InChI":"InChI=1S/CCl2F2/c2-1(3,4)5","InChIKey":"PXBRQCKWGAHEHS-UHFFFAOYSA-N","Average Mass":120.91,"Monoisotopic Mass":119.93451}
{"CAS":"7424-00-2","Substance Name":"Fenclonine","IUPAC Name":"4-Chlorophenylalanine","Molecular Formula":"C9H10ClNO2","SMILES":"NC(CC1=CC=C(Cl)C=C1)C(O)=O","InChI":"InChI=1/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)","InChIKey":"NIGWMJHCCYYCSF-UHFFFAOYSA-N","Average Mass":199.63,"Monoisotopic Mass":199.04001}
{"CAS":"135991-95-6","Substance Name":"Tetrindole","IUPAC Name":"8-Cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole--hydrogen chloride (1/1)","Molecular Formula":"C20H27ClN2","SMILES":"Cl[H].C1CCC(CC1)C1=CC2=C(C=C1)N1CCNC3CCCC2=C13","InChI":"InChI=1/C20H26N2.ClH/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;/h9-10,13-14,18,21H,1-8,11-12H2;1H","InChIKey":"NDSGWNVNYIVEKU-UHFFFAOYSA-N","Average Mass":330.9,"Monoisotopic Mass":330.18628}
{"CAS":"66063-05-6","Substance Name":"Pencycuron","IUPAC Name":"N-[(4-Chlorophenyl)methyl]-N-cyclopentyl-N'-phenylurea","Molecular Formula":"C19H21ClN2O","SMILES":"ClC1=CC=C(CN(C2CCCC2)C(=O)NC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)","InChIKey":"OGYFATSSENRIKG-UHFFFAOYSA-N","Average Mass":328.84,"Monoisotopic Mass":328.13424}
{"CAS":"1111-74-6","Substance Name":"Silane, dimethyl-","IUPAC Name":"Dimethylsilane","Molecular Formula":"C2H8Si","SMILES":"C[SiH2]C","InChI":"InChI=1S/C2H8Si/c1-3-2/h3H2,1-2H3","InChIKey":"UBHZUDXTHNMNLD-UHFFFAOYSA-N","Average Mass":60.171,"Monoisotopic Mass":60.03953}
{"CAS":"216445-01-1","Substance Name":"Variecolactone","Molecular Formula":"C25H36O3","SMILES":"[H][C@@]12[C@H](CC[C@@]1(C)CC[C@]1(C)C[C@H]3[C@@H](C)C[C@@]4(O)OC(=O)\\C(=C\\C[C@@H]21)[C@@H]34)C(C)=C","InChI":"InChI=1S/C25H36O3/c1-14(2)16-8-9-23(4)10-11-24(5)13-18-15(3)12-25(27)20(18)17(22(26)28-25)6-7-19(24)21(16)23/h6,15-16,18-21,27H,1,7-13H2,2-5H3/b17-6+/t15-,16+,18-,19-,20-,21-,23-,24+,25+/m0/s1","InChIKey":"FHJWMBGJDFBYNQ-SSPKKXFYSA-N","Average Mass":384.56,"Monoisotopic Mass":384.26644}
{"CAS":"15653-01-7","Substance Name":"Cerium(III) acetylacetonate","Molecular Formula":"C15H21CeO6","SMILES":"[Ce+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Ce/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"LCRQZRNVLFDPAZ-UHFFFAOYSA-N","Average Mass":437.443,"Monoisotopic Mass":437.03925}
{"CAS":"13885-31-9","Substance Name":"Orestrate","IUPAC Name":"17beta-[(Cyclohex-1-en-1-yl)oxy]estra-1(10),2,4-trien-3-yl propanoate","Molecular Formula":"C27H36O3","SMILES":"[H][C@@]12CC[C@H](OC3=CCCCC3)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)CC)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C27H36O3/c1-3-26(28)30-20-10-12-21-18(17-20)9-11-23-22(21)15-16-27(2)24(23)13-14-25(27)29-19-7-5-4-6-8-19/h7,10,12,17,22-25H,3-6,8-9,11,13-16H2,1-2H3/t22-,23-,24+,25+,27+/m1/s1","InChIKey":"VYAXJSIVAVEVHF-RYIFMDQWSA-N","Average Mass":408.582,"Monoisotopic Mass":408.26644}
{"CAS":"107-43-7","Substance Name":"Betaine","IUPAC Name":"(Trimethylazaniumyl)acetate","Molecular Formula":"C5H11NO2","SMILES":"C[N+](C)(C)CC([O-])=O","InChI":"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3","InChIKey":"KWIUHFFTVRNATP-UHFFFAOYSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"274901-16-5","Substance Name":"Vildagliptin","IUPAC Name":"(2S)-1-{N-[(1R,5R)-3-Hydroxyadamantan-1-yl]glycyl}pyrrolidine-2-carbonitrile","Molecular Formula":"C17H25N3O2","SMILES":"[H][C@]1(CCCN1C(=O)CN[C@@]12CC3C[C@@]([H])(CC(O)(C3)C1)C2)C#N","InChI":"InChI=1/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13?,14+,16+,17?/s2","InChIKey":"SYOKIDBDQMKNDQ-OTZBQRLJNA-N","Average Mass":303.406,"Monoisotopic Mass":303.19468}
{"CAS":"90-33-5","Substance Name":"4-Methylumbelliferone","IUPAC Name":"7-Hydroxy-4-methyl-2H-1-benzopyran-2-one","Molecular Formula":"C10H8O3","SMILES":"CC1=CC(=O)OC2=C1C=CC(O)=C2","InChI":"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3","InChIKey":"HSHNITRMYYLLCV-UHFFFAOYSA-N","Average Mass":176.171,"Monoisotopic Mass":176.04734}
{"CAS":"857725-50-9","Substance Name":"4,4-Di-2-thienyl-3-buten-2-amine","Molecular Formula":"C12H13NS2","SMILES":"CC(N)C=C(C1=CC=CS1)C1=CC=CS1","InChI":"InChI=1/C12H13NS2/c1-9(13)8-10(11-4-2-6-14-11)12-5-3-7-15-12/h2-9H,13H2,1H3","InChIKey":"MPMSDAJIMMQXKO-UHFFFAOYNA-N","Average Mass":235.36,"Monoisotopic Mass":235.04894}
{"CAS":"121-98-2","Substance Name":"Methyl 4-methoxybenzoate","IUPAC Name":"Methyl 4-methoxybenzoate","Molecular Formula":"C9H10O3","SMILES":"COC(=O)C1=CC=C(OC)C=C1","InChI":"InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3","InChIKey":"DDIZAANNODHTRB-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"7790-92-3","Substance Name":"Hypochlorous acid","IUPAC Name":"Hypochlorous acid","Molecular Formula":"ClHO","SMILES":"OCl","InChI":"InChI=1S/ClHO/c1-2/h2H","InChIKey":"QWPPOHNGKGFGJK-UHFFFAOYSA-N","Average Mass":52.46,"Monoisotopic Mass":51.97159}
{"CAS":"147-93-3","Substance Name":"2-Thiosalicylic acid","IUPAC Name":"2-Sulfanylbenzoic acid","Molecular Formula":"C7H6O2S","SMILES":"OC(=O)C1=C(S)C=CC=C1","InChI":"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)","InChIKey":"NBOMNTLFRHMDEZ-UHFFFAOYSA-N","Average Mass":154.18,"Monoisotopic Mass":154.00885}
{"CAS":"777-11-7","Substance Name":"Haloprogin","IUPAC Name":"1,2,4-Trichloro-5-[(3-iodoprop-2-yn-1-yl)oxy]benzene","Molecular Formula":"C9H4Cl3IO","SMILES":"ClC1=CC(Cl)=C(Cl)C=C1OCC#CI","InChI":"InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2","InChIKey":"CTETYYAZBPJBHE-UHFFFAOYSA-N","Average Mass":361.38,"Monoisotopic Mass":359.83724}
{"CAS":"41473-09-0","Substance Name":"Fenmetozole","IUPAC Name":"2-[(3,4-Dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole","Molecular Formula":"C10H10Cl2N2O","SMILES":"ClC1=C(Cl)C=C(OCC2=NCCN2)C=C1","InChI":"InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)","InChIKey":"FVHAONUKSUFJKN-UHFFFAOYSA-N","Average Mass":245.1,"Monoisotopic Mass":244.01702}
{"CAS":"96-24-2","Substance Name":"3-Chloro-1,2-propanediol","IUPAC Name":"3-Chloropropane-1,2-diol","Molecular Formula":"C3H7ClO2","SMILES":"OCC(O)CCl","InChI":"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","InChIKey":"SSZWWUDQMAHNAQ-UHFFFAOYSA-N","Average Mass":110.54,"Monoisotopic Mass":110.01346}
{"CAS":"23693-17-6","Substance Name":"alpha-Methyl-1,3-benzodioxole-4-ethanamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-4-yl)propan-2-amine","Molecular Formula":"C10H13NO2","SMILES":"CC(N)CC1=C2OCOC2=CC=C1","InChI":"InChI=1/C10H13NO2/c1-7(11)5-8-3-2-4-9-10(8)13-6-12-9/h2-4,7H,5-6,11H2,1H3","InChIKey":"XOOVOZRNDZPGLF-UHFFFAOYSA-N","Average Mass":179.219,"Monoisotopic Mass":179.09463}
{"CAS":"13755-29-8","Substance Name":"Sodium tetrafluoroborate","IUPAC Name":"Sodium tetrafluoridoborate(1-)","Molecular Formula":"BF4Na","SMILES":"[Na+].F[B-](F)(F)F","InChI":"InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1","InChIKey":"KGJZTOFHXCFQIV-UHFFFAOYSA-N","Average Mass":109.79,"Monoisotopic Mass":109.99269}
{"CAS":"1904-98-9","Substance Name":"2,6-Diaminopurine","IUPAC Name":"7H-Purine-2,6-diamine","Molecular Formula":"C5H6N6","SMILES":"NC1=NC(N)=C2NC=NC2=N1","InChI":"InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)","InChIKey":"MSSXOMSJDRHRMC-UHFFFAOYSA-N","Average Mass":150.145,"Monoisotopic Mass":150.06539}
{"CAS":"822-36-6","Substance Name":"4-Methylimidazole","IUPAC Name":"4-Methyl-1H-imidazole","Molecular Formula":"C4H6N2","SMILES":"CC1=CNC=N1","InChI":"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)","InChIKey":"XLSZMDLNRCVEIJ-UHFFFAOYSA-N","Average Mass":82.106,"Monoisotopic Mass":82.0531}
{"CAS":"66357-35-5","Substance Name":"Ranitidine","IUPAC Name":"N~1~-{2-[({5-[(Dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-N'~1~-methyl-2-nitroethene-1,1-diamine","Molecular Formula":"C13H22N4O3S","SMILES":"CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O","InChI":"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3","InChIKey":"VMXUWOKSQNHOCA-UHFFFAOYSA-N","Average Mass":314.4,"Monoisotopic Mass":314.14126}
{"CAS":"52806-53-8","Substance Name":"Hydroxyflutamide","IUPAC Name":"2-Hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide","Molecular Formula":"C11H11F3N2O4","SMILES":"CC(C)(O)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F","InChI":"InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)","InChIKey":"YPQLFJODEKMJEF-UHFFFAOYSA-N","Average Mass":292.214,"Monoisotopic Mass":292.06709}
{"CAS":"14284-96-9","Substance Name":"Tris(acetylacetonato)titanium(III)","IUPAC Name":"Tris(pentane-2,4-dionato-kappa~2~O~2~,O~4~)titanium","Molecular Formula":"C15H21O6Ti","SMILES":"[Ti+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Ti/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"WDWKBKIDSJNVBH-UHFFFAOYSA-N","Average Mass":345.194,"Monoisotopic Mass":345.08175}
{"CAS":"887289-02-3","Substance Name":"CBS-0550","Molecular Formula":"C20H23F4N3O","SMILES":"CN1N(CC2CC2)\\C(C=C1C(C)(C)C)=N\\C(=O)C1=CC=CC(=C1F)C(F)(F)F","InChI":"InChI=1S/C20H23F4N3O/c1-19(2,3)15-10-16(27(26(15)4)11-12-8-9-12)25-18(28)13-6-5-7-14(17(13)21)20(22,23)24/h5-7,10,12H,8-9,11H2,1-4H3/b25-16+","InChIKey":"PABOWKPYVAFTRN-PCLIKHOPSA-N","Average Mass":397.418,"Monoisotopic Mass":397.17773}
{"CAS":"136468-19-4","Substance Name":"5-Methoxy-6-methyl-2-aminoindan","IUPAC Name":"5-Methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine","Molecular Formula":"C11H15NO","SMILES":"COC1=C(C)C=C2CC(N)CC2=C1","InChI":"InChI=1/C11H15NO/c1-7-3-8-4-10(12)5-9(8)6-11(7)13-2/h3,6,10H,4-5,12H2,1-2H3","InChIKey":"JLESVLCTIOAHPT-UHFFFAOYSA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"375-22-4","Substance Name":"Perfluorobutanoic acid","IUPAC Name":"Heptafluorobutanoic acid","Molecular Formula":"C4HF7O2","SMILES":"OC(=O)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)","InChIKey":"YPJUNDFVDDCYIH-UHFFFAOYSA-N","Average Mass":214.039,"Monoisotopic Mass":213.98648}
{"CAS":"7789-65-3","Substance Name":"Selenium tetrabromide","IUPAC Name":"Tetrabromo-lambda~4~-selane","Molecular Formula":"Br4Se","SMILES":"Br[Se](Br)(Br)Br","InChI":"InChI=1S/Br4Se/c1-5(2,3)4","InChIKey":"VTQZBGAODFEJOW-UHFFFAOYSA-N","Average Mass":398.587,"Monoisotopic Mass":395.58987}
{"CAS":"370-14-9","Substance Name":"4-[2-(Methylamino)propyl]phenol","IUPAC Name":"4-[2-(Methylamino)propyl]phenol","Molecular Formula":"C10H15NO","SMILES":"CNC(C)CC1=CC=C(O)C=C1","InChI":"InChI=1/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3","InChIKey":"SBUQZKJEOOQSBV-UHFFFAOYSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"68238-35-7","Substance Name":"Keratins"}
{"CAS":"603139-19-1","Substance Name":"Odanacatib","IUPAC Name":"N-(1-Cyanocyclopropyl)-4-fluoro-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methanesulfonyl)[1,1'-biphenyl]-4-yl]ethyl}-L-leucinamide","Molecular Formula":"C25H27F4N3O3S","SMILES":"CC(C)(F)C[C@H](N[C@@H](C1=CC=C(C=C1)C1=CC=C(C=C1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N","InChI":"InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1","InChIKey":"FWIVDMJALNEADT-SFTDATJTSA-N","Average Mass":525.56,"Monoisotopic Mass":525.17093}
{"CAS":"22722-98-1","Substance Name":"Sodium bis(2-methoxyethoxy)dihydroaluminate","Molecular Formula":"C6H16AlNaO4","SMILES":"[Na+].[H-][Al+3]123([H-])[O-]CC[O]1C.C[O]2CC[O-]3","InChI":"InChI=1S/2C3H7O2.Al.Na.2H/c2*1-5-3-2-4;;;;/h2*2-3H2,1H3;;;;/q2*-1;2*+1;;","InChIKey":"XJIQVZMZXHEYOY-UHFFFAOYSA-N","Average Mass":202.161,"Monoisotopic Mass":202.07617}
{"CAS":"2152-34-3","Substance Name":"Pemoline","IUPAC Name":"2-Amino-5-phenyl-1,3-oxazol-4(5H)-one","Molecular Formula":"C9H8N2O2","SMILES":"NC1=NC(=O)C(O1)C1=CC=CC=C1","InChI":"InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)","InChIKey":"NRNCYVBFPDDJNE-UHFFFAOYSA-N","Average Mass":176.175,"Monoisotopic Mass":176.05858}
{"CAS":"668-56-4","Substance Name":"Testosterone nicotinate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl pyridine-3-carboxylate","Molecular Formula":"C25H31NO3","SMILES":"[H][C@@]12CC[C@H](OC(=O)C3=CN=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3/t19-,20-,21-,22-,24-,25-/m0/s1","InChIKey":"KHRRLLSDLVLEIT-BKWLFHPQSA-N","Average Mass":393.527,"Monoisotopic Mass":393.23039}
{"CAS":"641-94-1","Substance Name":"Amurensin","IUPAC Name":"3,5-Dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C26H30O12","SMILES":"CC(C)(O)CCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(O)C2=C1OC(=C(O)C2=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20+,22-,25-/m1/s1","InChIKey":"UNHHWEHQUUGKEE-MLLLWRCASA-N","Average Mass":534.514,"Monoisotopic Mass":534.17373}
{"CAS":"141845-82-1","Substance Name":"Ciclesonide","IUPAC Name":"2-[(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-Cyclohexyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl \n2-methylpropanoate","Molecular Formula":"C32H44O7","SMILES":"[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@H]2C[C@H]2O[C@H](O[C@@]12C(=O)COC(=O)C(C)C)C1CCCCC1","InChI":"InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1","InChIKey":"LUKZNWIVRBCLON-GXOBDPJESA-N","Average Mass":540.697,"Monoisotopic Mass":540.3087}
{"CAS":"64660-84-0","Substance Name":"Cetyl myristoleate","Molecular Formula":"C30H58O2","SMILES":"CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\\C=C/CCCC","InChI":"InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-32-30(31)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12H,3-9,11,13-29H2,1-2H3/b12-10-","InChIKey":"DYIOQMKBBPSAFY-BENRWUELSA-N","Average Mass":450.792,"Monoisotopic Mass":450.44368}
{"CAS":"57-57-8","Substance Name":"beta-Propiolactone","IUPAC Name":"Oxetan-2-one","Molecular Formula":"C3H4O2","SMILES":"O=C1CCO1","InChI":"InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2","InChIKey":"VEZXCJBBBCKRPI-UHFFFAOYSA-N","Average Mass":72.063,"Monoisotopic Mass":72.02113}
{"CAS":"126487-09-0","Substance Name":"1,3,5,7,9,11,13,15,17-Cyclooctadecanonayne","IUPAC Name":"Cyclooctadeca-1,3,5,7,9,11,13,15,17-nonayne","Molecular Formula":"C18","SMILES":"C1#CC#CC#CC#CC#CC#CC#CC#CC#C1","InChI":"InChI=1S/C18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1","InChIKey":"GPWDPLKISXZVIE-UHFFFAOYSA-N","Average Mass":216.198,"Monoisotopic Mass":216}
{"CAS":"2872-48-2","Substance Name":"9,10-Anthracenedione, 1,4-diamino-2-methoxy-","IUPAC Name":"1,4-Diamino-2-methoxyanthracene-9,10-dione","Molecular Formula":"C15H12N2O3","SMILES":"COC1=C(N)C2=C(C(N)=C1)C(=O)C1=CC=CC=C1C2=O","InChI":"InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3","InChIKey":"TUXJTJITXCHUEL-UHFFFAOYSA-N","Average Mass":268.272,"Monoisotopic Mass":268.08479}
{"CAS":"7803-68-1","Substance Name":"Telluric acid (H6TeO6)","IUPAC Name":"Hexahydroxy-lambda~6~-tellane","Molecular Formula":"H6O6Te","SMILES":"O[Te](O)(O)(O)(O)O","InChI":"InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H","InChIKey":"FXADMRZICBQPQY-UHFFFAOYSA-N","Average Mass":229.64,"Monoisotopic Mass":231.92266}
{"CAS":"7483-09-2","Substance Name":"Mesabolone","IUPAC Name":"17beta-[(1-Methoxycyclohexyl)oxy]-5alpha-androst-1-en-3-one","Molecular Formula":"C26H40O3","SMILES":"COC1(CCCCC1)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C26H40O3/c1-24-15-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)16-12-22(20)24)29-26(28-3)13-5-4-6-14-26/h11,15,18,20-23H,4-10,12-14,16-17H2,1-3H3/t18-,20-,21-,22-,23-,24-,25-/m0/s1","InChIKey":"AGGYYWICUTUTCC-NMTVEPIMSA-N","Average Mass":400.603,"Monoisotopic Mass":400.29775}
{"CAS":"66778-36-7","Substance Name":"Encainide","IUPAC Name":"4-Methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide","Molecular Formula":"C22H28N2O2","SMILES":"COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C","InChI":"InChI=1/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)","InChIKey":"PJWPNDMDCLXCOM-UHFFFAOYSA-N","Average Mass":352.478,"Monoisotopic Mass":352.21508}
{"CAS":"56516-72-4","Substance Name":"N-Nitrosoglyphosate","IUPAC Name":"[Nitroso(phosphonomethyl)amino]acetic acid","Molecular Formula":"C3H7N2O6P","SMILES":"OC(=O)CN(CP(O)(O)=O)N=O","InChI":"InChI=1S/C3H7N2O6P/c6-3(7)1-5(4-8)2-12(9,10)11/h1-2H2,(H,6,7)(H2,9,10,11)","InChIKey":"BJYYBQPCMQGLLZ-UHFFFAOYSA-N","Average Mass":198.071,"Monoisotopic Mass":198.00417}
{"CAS":"2919-23-5","Substance Name":"Cyclobutanol","IUPAC Name":"Cyclobutanol","Molecular Formula":"C4H8O","SMILES":"OC1CCC1","InChI":"InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2","InChIKey":"KTHXBEHDVMTNOH-UHFFFAOYSA-N","Average Mass":72.107,"Monoisotopic Mass":72.05751}
{"CAS":"83150-76-9","Substance Name":"Octreotide","IUPAC Name":"(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1,2-dithia-5,8\n,11,14,17-pentaazacycloicosane-4-carboxamide","Molecular Formula":"C49H66N10O10S2","SMILES":"[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O","InChI":"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1","InChIKey":"DEQANNDTNATYII-OULOTJBUSA-N","Average Mass":1019.25,"Monoisotopic Mass":1018.44048}
{"CAS":"1052147-86-0","Substance Name":"6-[4-(2-Biphenylyl)-1-piperazinyl]-N-(4-cyanobenzyl)hexanamide","Molecular Formula":"C30H34N4O","SMILES":"O=C(CCCCCN1CCN(CC1)C1=C(C=CC=C1)C1=CC=CC=C1)NCC1=CC=C(C=C1)C#N","InChI":"InChI=1S/C30H34N4O/c31-23-25-14-16-26(17-15-25)24-32-30(35)13-5-2-8-18-33-19-21-34(22-20-33)29-12-7-6-11-28(29)27-9-3-1-4-10-27/h1,3-4,6-7,9-12,14-17H,2,5,8,13,18-22,24H2,(H,32,35)","InChIKey":"BQEDZLDNNBDKDS-UHFFFAOYSA-N","Average Mass":466.629,"Monoisotopic Mass":466.27326}
{"CAS":"337376-15-5","Substance Name":"Icodextrin"}
{"CAS":"21894-87-1","Substance Name":"1,3,5-Cyclohexatriyne","IUPAC Name":"Cyclohexa-1,3,5-triyne","Molecular Formula":"C6","SMILES":"C1#CC#CC#C1","InChI":"InChI=1S/C6/c1-2-4-6-5-3-1","InChIKey":"PXCDDPIOUAJVRE-UHFFFAOYSA-N","Average Mass":72.066,"Monoisotopic Mass":72}
{"CAS":"78-11-5","Substance Name":"Pentaerythritol tetranitrate","IUPAC Name":"2,2-Bis[(nitrooxy)methyl]propane-1,3-diyl dinitrate","Molecular Formula":"C5H8N4O12","SMILES":"[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O","InChI":"InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2","InChIKey":"TZRXHJWUDPFEEY-UHFFFAOYSA-N","Average Mass":316.135,"Monoisotopic Mass":316.01387}
{"CAS":"594-10-5","Substance Name":"Trimethylantimony","IUPAC Name":"Trimethylstibane","Molecular Formula":"C3H9Sb","SMILES":"C[Sb](C)C","InChI":"InChI=1S/3CH3.Sb/h3*1H3;","InChIKey":"PORFVJURJXKREL-UHFFFAOYSA-N","Average Mass":166.865,"Monoisotopic Mass":165.97424}
{"CAS":"103-72-0","Substance Name":"Isothiocyanic acid, phenyl ester","IUPAC Name":"Isothiocyanatobenzene","Molecular Formula":"C7H5NS","SMILES":"S=C=NC1=CC=CC=C1","InChI":"InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H","InChIKey":"QKFJKGMPGYROCL-UHFFFAOYSA-N","Average Mass":135.18,"Monoisotopic Mass":135.01427}
{"CAS":"NOCAS_1025892","Substance Name":"Hoelite"}
{"CAS":"96-83-3","Substance Name":"Iopanoic acid","IUPAC Name":"2-[(3-Amino-2,4,6-triiodophenyl)methyl]butanoic acid","Molecular Formula":"C11H12I3NO2","SMILES":"CCC(CC1=C(I)C=C(I)C(N)=C1I)C(O)=O","InChI":"InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)","InChIKey":"OIRFJRBSRORBCM-UHFFFAOYSA-N","Average Mass":570.935,"Monoisotopic Mass":570.80021}
{"CAS":"142437-67-0","Substance Name":"Amthamine","IUPAC Name":"5-(2-Aminoethyl)-4-methyl-1,3-thiazol-2-amine","Molecular Formula":"C6H11N3S","SMILES":"CC1=C(CCN)SC(N)=N1","InChI":"InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","InChIKey":"LHVRFUVVRXGZPV-UHFFFAOYSA-N","Average Mass":157.24,"Monoisotopic Mass":157.06737}
{"CAS":"462-94-2","Substance Name":"Cadaverine","IUPAC Name":"Pentane-1,5-diamine","Molecular Formula":"C5H14N2","SMILES":"NCCCCCN","InChI":"InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","InChIKey":"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","Average Mass":102.181,"Monoisotopic Mass":102.1157}
{"CAS":"15301-93-6","Substance Name":"N-Methyl-2-[(2-methylphenyl)(phenyl)methoxy]ethan-1-amine","IUPAC Name":"N-Methyl-2-[(2-methylphenyl)(phenyl)methoxy]ethan-1-amine","Molecular Formula":"C17H21NO","SMILES":"CNCCOC(C1=CC=CC=C1)C1=CC=CC=C1C","InChI":"InChI=1/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3","InChIKey":"PNYKGCPSFKLFKA-UHFFFAOYSA-N","Average Mass":255.361,"Monoisotopic Mass":255.16231}
{"CAS":"75-04-7","Substance Name":"Ethanamine","IUPAC Name":"Ethanamine","Molecular Formula":"C2H7N","SMILES":"CCN","InChI":"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","InChIKey":"QUSNBJAOOMFDIB-UHFFFAOYSA-N","Average Mass":45.085,"Monoisotopic Mass":45.05785}
{"CAS":"93-58-3","Substance Name":"Methyl benzoate","IUPAC Name":"Methyl benzoate","Molecular Formula":"C8H8O2","SMILES":"COC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3","InChIKey":"QPJVMBTYPHYUOC-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"12078-28-3","Substance Name":"Cyclopentadienyliron dicarbonyl iodide","Molecular Formula":"C7H5FeIO2","SMILES":"[Fe+]I.[C-]#[O+].[C-]#[O+].[CH-]1C=CC=C1","InChI":"InChI=1S/C5H5.2CO.Fe.HI/c1-2-4-5-3-1;2*1-2;;/h1-5H;;;;1H/q-1;;;+2;/p-1","InChIKey":"VCRIZDXFYLQUMV-UHFFFAOYSA-M","Average Mass":303.864,"Monoisotopic Mass":303.86836}
{"CAS":"134-01-0","Substance Name":"Peonidin","IUPAC Name":"3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyran-1-ium","Molecular Formula":"C16H13O6","SMILES":"COC1=CC(=CC=C1O)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1","InChI":"InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1","InChIKey":"XFDQJKDGGOEYPI-UHFFFAOYSA-O","Average Mass":301.273,"Monoisotopic Mass":301.07067}
{"CAS":"100-02-7","Substance Name":"4-Nitrophenol","IUPAC Name":"4-Nitrophenol","Molecular Formula":"C6H5NO3","SMILES":"OC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","InChIKey":"BTJIUGUIPKRLHP-UHFFFAOYSA-N","Average Mass":139.11,"Monoisotopic Mass":139.02694}
{"CAS":"67-72-1","Substance Name":"Hexachloroethane","IUPAC Name":"Hexachloroethane","Molecular Formula":"C2Cl6","SMILES":"ClC(Cl)(Cl)C(Cl)(Cl)Cl","InChI":"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8","InChIKey":"VHHHONWQHHHLTI-UHFFFAOYSA-N","Average Mass":236.72,"Monoisotopic Mass":233.81312}
{"CAS":"3544-24-9","Substance Name":"3-Aminobenzamide","IUPAC Name":"3-Aminobenzamide","Molecular Formula":"C7H8N2O","SMILES":"NC(=O)C1=CC(N)=CC=C1","InChI":"InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)","InChIKey":"GSCPDZHWVNUUFI-UHFFFAOYSA-N","Average Mass":136.154,"Monoisotopic Mass":136.06366}
{"CAS":"17895-72-6","Substance Name":"Dodecyltriphenylphosphonium","IUPAC Name":"Dodecyl(triphenyl)phosphanium","Molecular Formula":"C30H40P","SMILES":"CCCCCCCCCCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C30H40P/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h11-19,21-26H,2-10,20,27H2,1H3/q+1","InChIKey":"VZXRCMCRCZBKEZ-UHFFFAOYSA-N","Average Mass":431.623,"Monoisotopic Mass":431.28622}
{"CAS":"22044-58-2","Substance Name":"3-(1,3-Benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one","Molecular Formula":"C21H18O6","SMILES":"CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=CC3=C(OCO3)C=C2)C=C1O","InChI":"InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3","InChIKey":"FTBGFGQPUMCUSC-UHFFFAOYSA-N","Average Mass":366.369,"Monoisotopic Mass":366.11034}
{"CAS":"NOCAS_1045490","Substance Name":"Varixanthone","Molecular Formula":"C26H28O8","SMILES":"CC(=C)[C@H]1COC2=C([C@@H]1O)C1=C(OC3=C(C[C@H](OC=O)C(C)(C)O)C=CC(O)=C3C1=O)C=C2C","InChI":"InChI=1S/C26H28O8/c1-12(2)15-10-32-24-13(3)8-17-20(21(24)22(15)29)23(30)19-16(28)7-6-14(25(19)34-17)9-18(33-11-27)26(4,5)31/h6-8,11,15,18,22,28-29,31H,1,9-10H2,2-5H3/t15-,18+,22-/m1/s1","InChIKey":"GOKVXLNHAYUYGV-FXCLAUTBSA-N","Average Mass":468.502,"Monoisotopic Mass":468.17842}
{"CAS":"127-18-4","Substance Name":"Tetrachloroethylene","IUPAC Name":"Tetrachloroethene","Molecular Formula":"C2Cl4","SMILES":"ClC(Cl)=C(Cl)Cl","InChI":"InChI=1S/C2Cl4/c3-1(4)2(5)6","InChIKey":"CYTYCFOTNPOANT-UHFFFAOYSA-N","Average Mass":165.82,"Monoisotopic Mass":163.87541}
{"CAS":"104-46-1","Substance Name":"Anethole","IUPAC Name":"1-Methoxy-4-(prop-1-en-1-yl)benzene","Molecular Formula":"C10H12O","SMILES":"COC1=CC=C(C=CC)C=C1","InChI":"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3","InChIKey":"RUVINXPYWBROJD-UHFFFAOYSA-N","Average Mass":148.205,"Monoisotopic Mass":148.08882}
{"CAS":"74070-46-5","Substance Name":"Aclonifen","IUPAC Name":"2-Chloro-6-nitro-3-phenoxyaniline","Molecular Formula":"C12H9ClN2O3","SMILES":"NC1=C(C=CC(OC2=CC=CC=C2)=C1Cl)[N+]([O-])=O","InChI":"InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2","InChIKey":"DDBMQDADIHOWIC-UHFFFAOYSA-N","Average Mass":264.67,"Monoisotopic Mass":264.03017}
{"CAS":"87976-03-2","Substance Name":"4-(1H-Imidazol-5-ylmethyl)pyridine","Molecular Formula":"C9H9N3","SMILES":"C(C1=CN=CN1)C1=CC=NC=C1","InChI":"InChI=1S/C9H9N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h1-4,6-7H,5H2,(H,11,12)","InChIKey":"DFVSGZHJSIEEQQ-UHFFFAOYSA-N","Average Mass":159.192,"Monoisotopic Mass":159.07965}
{"CAS":"7783-75-7","Substance Name":"Iridium hexafluoride","Molecular Formula":"F6Ir","SMILES":"F[Ir](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Ir/h6*1H;/q;;;;;;+6/p-6","InChIKey":"JQAZQSHUPWSSPF-UHFFFAOYSA-H","Average Mass":306.207,"Monoisotopic Mass":306.95334}
{"CAS":"2872-90-4","Substance Name":"17-Deoxytestosterone","IUPAC Name":"Androst-4-en-3-one","Molecular Formula":"C19H28O","SMILES":"[H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,15-17H,3-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1","InChIKey":"MSEZLHAVPJYYIQ-VMXHOPILSA-N","Average Mass":272.432,"Monoisotopic Mass":272.21402}
{"CAS":"64706-30-5","Substance Name":"Fluoro rubber"}
{"CAS":"144171-61-9","Substance Name":"(+/-)-Indoxacarb","IUPAC Name":"Methyl 7-chloro-2-{(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]carbamoyl}-2,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate","Molecular Formula":"C22H17ClF3N3O7","SMILES":"COC(=O)N(C(=O)N1COC2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1","InChI":"InChI=1/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3","InChIKey":"VBCVPMMZEGZULK-UHFFFAOYSA-N","Average Mass":527.84,"Monoisotopic Mass":527.07071}
{"CAS":"24650-42-8","Substance Name":"2,2-Dimethoxy-1,2-diphenylethanone","IUPAC Name":"2,2-Dimethoxy-1,2-diphenylethan-1-one","Molecular Formula":"C16H16O3","SMILES":"COC(OC)(C(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H16O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3","InChIKey":"KWVGIHKZDCUPEU-UHFFFAOYSA-N","Average Mass":256.301,"Monoisotopic Mass":256.10994}
{"CAS":"157231-19-1","Substance Name":"2-[[[(17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl]oxy]methyl]-1,2-benzisothiazol-3(2H)-one 1,1-dioxide","IUPAC Name":"2-({[17beta-Hydroxyestra-1(10),2,4-trien-3-yl]oxy}methyl)-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione","Molecular Formula":"C26H29NO5S","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OCN4C(=O)C5=CC=CC=C5S4(=O)=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C26H29NO5S/c1-26-13-12-19-18-9-7-17(14-16(18)6-8-20(19)22(26)10-11-24(26)28)32-15-27-25(29)21-4-2-3-5-23(21)33(27,30)31/h2-5,7,9,14,19-20,22,24,28H,6,8,10-13,15H2,1H3/t19-,20-,22+,24+,26+/m1/s1","InChIKey":"QNUCLUWOICXPIY-QETBJLDASA-N","Average Mass":467.58,"Monoisotopic Mass":467.17664}
{"CAS":"671-16-9","Substance Name":"Procarbazine","IUPAC Name":"4-[(2-Methylhydrazinyl)methyl]-N-(propan-2-yl)benzamide","Molecular Formula":"C12H19N3O","SMILES":"CNNCC1=CC=C(C=C1)C(=O)NC(C)C","InChI":"InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)","InChIKey":"CPTBDICYNRMXFX-UHFFFAOYSA-N","Average Mass":221.304,"Monoisotopic Mass":221.15281}
{"CAS":"6533-73-9","Substance Name":"Thallium carbonate","IUPAC Name":"Dithallium(1+) carbonate","Molecular Formula":"CO3Tl2","SMILES":"[Tl+].[Tl+].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.2Tl/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2","InChIKey":"DASUJKKKKGHFBF-UHFFFAOYSA-L","Average Mass":468.77,"Monoisotopic Mass":469.9336}
{"CAS":"14264-16-5","Substance Name":"Bis(triphenylphosphine)nickel(II) chloride","IUPAC Name":"Dichlorido[bis(triphenylphosphane)]nickel(2+)","Molecular Formula":"C36H30Cl2NiP2","SMILES":"Cl[Ni++]Cl.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C18H15P.2ClH.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;/q;;;;+4/p-2","InChIKey":"VHQPRJDILRYZBG-UHFFFAOYSA-L","Average Mass":654.18,"Monoisotopic Mass":652.05422}
{"CAS":"291-21-4","Substance Name":"1,3,5-Trithiane","IUPAC Name":"1,3,5-Trithiane","Molecular Formula":"C3H6S3","SMILES":"C1SCSCS1","InChI":"InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2","InChIKey":"LORRLQMLLQLPSJ-UHFFFAOYSA-N","Average Mass":138.26,"Monoisotopic Mass":137.96316}
{"CAS":"25561-30-2","Substance Name":"N,O-Bis(trimethylsilyl)trifluoroacetamide","IUPAC Name":"Trimethylsilyl 2,2,2-trifluoro-N-(trimethylsilyl)ethanimidate","Molecular Formula":"C8H18F3NOSi2","SMILES":"C[Si](C)(C)OC(=N[Si](C)(C)C)C(F)(F)F","InChI":"InChI=1S/C8H18F3NOSi2/c1-14(2,3)12-7(8(9,10)11)13-15(4,5)6/h1-6H3","InChIKey":"XCOBLONWWXQEBS-UHFFFAOYSA-N","Average Mass":257.403,"Monoisotopic Mass":257.0879}
{"CAS":"1450-63-1","Substance Name":"Benzene, 1,1',1'',1'''-(1,3-butadiene-1,4-diylidene)tetrakis-","IUPAC Name":"1,1',1'',1'''-(Buta-1,3-diene-1,1,4,4-tetrayl)tetrabenzene","Molecular Formula":"C28H22","SMILES":"C(C=C(C1=CC=CC=C1)C1=CC=CC=C1)=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C28H22/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H","InChIKey":"KLCLIOISYBHYDZ-UHFFFAOYSA-N","Average Mass":358.484,"Monoisotopic Mass":358.17215}
{"CAS":"84030-20-6","Substance Name":"7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene","IUPAC Name":"1-Methyl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine","Molecular Formula":"C8H15N3","SMILES":"CN1CCCN2CCCN=C12","InChI":"InChI=1S/C8H15N3/c1-10-5-3-7-11-6-2-4-9-8(10)11/h2-7H2,1H3","InChIKey":"OEBXWWBYZJNKRK-UHFFFAOYSA-N","Average Mass":153.229,"Monoisotopic Mass":153.1266}
{"CAS":"28407-51-4","Substance Name":"Rhodium carbonyl (Rh6(CO)16)"}
{"CAS":"521-39-1","Substance Name":"Salazinic acid","IUPAC Name":"1,4,10-Trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]indene-11-carbaldehyde","Molecular Formula":"C18H12O10","SMILES":"CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(CO)C(O)=C3C(=O)OC(O)C3=C1O2","InChI":"InChI=1/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3","InChIKey":"QQTKVXCQLZIJPP-UHFFFAOYNA-N","Average Mass":388.284,"Monoisotopic Mass":388.04305}
{"CAS":"171335-80-1","Substance Name":"Exatecan","IUPAC Name":"(1S,9S)-1-Amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-1,2,3,9,12,15-hexahydro-10H,13H-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione","Molecular Formula":"C24H22FN3O4","SMILES":"CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C4[C@@H](N)CCC5=C4C(=CC(F)=C5C)N=C13)C2=O","InChI":"InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1","InChIKey":"ZVYVPGLRVWUPMP-FYSMJZIKSA-N","Average Mass":435.455,"Monoisotopic Mass":435.15943}
{"CAS":"6258-60-2","Substance Name":"4-Methoxybenzenemethanethiol","IUPAC Name":"(4-Methoxyphenyl)methanethiol","Molecular Formula":"C8H10OS","SMILES":"COC1=CC=C(CS)C=C1","InChI":"InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3","InChIKey":"PTDVPWWJRCOIIO-UHFFFAOYSA-N","Average Mass":154.23,"Monoisotopic Mass":154.04524}
{"CAS":"93-39-0","Substance Name":"Skimmin","IUPAC Name":"2-Oxo-2H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C15H16O8","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1","InChIKey":"VPAOSFFTKWUGAD-TVKJYDDYSA-N","Average Mass":324.285,"Monoisotopic Mass":324.08452}
{"CAS":"662165-35-7","Substance Name":"7-Phloroeckol","Molecular Formula":"C24H16O12","SMILES":"OC1=CC(O)=C(OC2=CC(O)=C3OC4=C(OC5=CC(O)=CC(O)=C5)C(O)=CC(O)=C4OC3=C2)C(O)=C1","InChI":"InChI=1S/C24H16O12/c25-9-1-10(26)3-12(2-9)34-22-17(31)8-18(32)23-24(22)36-21-16(30)6-13(7-19(21)35-23)33-20-14(28)4-11(27)5-15(20)29/h1-8,25-32H","InChIKey":"JLEVVQRBEATTCM-UHFFFAOYSA-N","Average Mass":496.38,"Monoisotopic Mass":496.06418}
{"CAS":"56119-16-5","Substance Name":"Liberine","Molecular Formula":"C8H10N4O3","SMILES":"COC1=NC2=C(NC(=O)N2C)C(=O)N1C","InChI":"InChI=1S/C8H10N4O3/c1-11-5-4(9-7(11)14)6(13)12(2)8(10-5)15-3/h1-3H3,(H,9,14)","InChIKey":"IDVFNSHOEYLXJD-UHFFFAOYSA-N","Average Mass":210.193,"Monoisotopic Mass":210.07529}
{"CAS":"502-85-2","Substance Name":"Sodium Oxybate","IUPAC Name":"Sodium 4-hydroxybutanoate","Molecular Formula":"C4H7NaO3","SMILES":"[Na+].OCCCC([O-])=O","InChI":"InChI=1S/C4H8O3.Na/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1","InChIKey":"XYGBKMMCQDZQOZ-UHFFFAOYSA-M","Average Mass":126.087,"Monoisotopic Mass":126.02929}
{"CAS":"113712-98-4","Substance Name":"Tenatoprazole","IUPAC Name":"5-Methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-imidazo[4,5-b]pyridine","Molecular Formula":"C16H18N4O3S","SMILES":"COC1=CC=C2NC(=NC2=N1)S(=O)CC1=C(C)C(OC)=C(C)C=N1","InChI":"InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)","InChIKey":"ZBFDAUIVDSSISP-UHFFFAOYSA-N","Average Mass":346.41,"Monoisotopic Mass":346.10996}
{"CAS":"6674-22-2","Substance Name":"1,8-Diazabicyclo[5.4.0]undec-7-ene","IUPAC Name":"2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine","Molecular Formula":"C9H16N2","SMILES":"C1CN=C2CCCCCN2C1","InChI":"InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2","InChIKey":"GQHTUMJGOHRCHB-UHFFFAOYSA-N","Average Mass":152.241,"Monoisotopic Mass":152.13135}
{"CAS":"37326-33-3","Substance Name":"Hyaluronidase"}
{"CAS":"6976-37-0","Substance Name":"1,3-Propanediol, 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)-","IUPAC Name":"2-[Bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol","Molecular Formula":"C8H19NO5","SMILES":"OCCN(CCO)C(CO)(CO)CO","InChI":"InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2","InChIKey":"OWMVSZAMULFTJU-UHFFFAOYSA-N","Average Mass":209.242,"Monoisotopic Mass":209.12632}
{"CAS":"567-75-9","Substance Name":"Leptospermone","IUPAC Name":"2,2,4,4-Tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione","Molecular Formula":"C15H22O4","SMILES":"CC(C)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O","InChI":"InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3","InChIKey":"YDWYMAHAWHBPPT-UHFFFAOYSA-N","Average Mass":266.337,"Monoisotopic Mass":266.15181}
{"CAS":"398507-55-6","Substance Name":"Lodenafil carbonate","IUPAC Name":"Bis(2-{4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl]piperazin-1-yl}ethyl) carbonate","Molecular Formula":"C47H62N12O11S2","SMILES":"CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCOC(=O)OCCN2CCN(CC2)S(=O)(=O)C2=CC(=C(OCC)C=C2)C2=NC(=O)C3=C(N2)C(CCC)=NN3C)CC1","InChI":"InChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)","InChIKey":"MVYUCRDXZXLFSB-UHFFFAOYSA-N","Average Mass":1035.21,"Monoisotopic Mass":1034.41024}
{"CAS":"122-59-8","Substance Name":"Phenoxyacetic acid","IUPAC Name":"Phenoxyacetic acid","Molecular Formula":"C8H8O3","SMILES":"OC(=O)COC1=CC=CC=C1","InChI":"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","InChIKey":"LCPDWSOZIOUXRV-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"110-61-2","Substance Name":"Succinonitrile","IUPAC Name":"Butanedinitrile","Molecular Formula":"C4H4N2","SMILES":"N#CCCC#N","InChI":"InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2","InChIKey":"IAHFWCOBPZCAEA-UHFFFAOYSA-N","Average Mass":80.09,"Monoisotopic Mass":80.03745}
{"CAS":"322-35-0","Substance Name":"Benserazide","IUPAC Name":"2-Amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide (non-preferred name)","Molecular Formula":"C10H15N3O5","SMILES":"NC(CO)C(=O)NNCC1=C(O)C(O)=C(O)C=C1","InChI":"InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)","InChIKey":"BNQDCRGUHNALGH-UHFFFAOYSA-N","Average Mass":257.246,"Monoisotopic Mass":257.10117}
{"CAS":"135155-80-5","Substance Name":"Strontium ruthenate"}
{"CAS":"54-49-9","Substance Name":"Metaraminol","IUPAC Name":"3-[(1R,2S)-2-Amino-1-hydroxypropyl]phenol","Molecular Formula":"C9H13NO2","SMILES":"C[C@H](N)[C@H](O)C1=CC(O)=CC=C1","InChI":"InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1","InChIKey":"WXFIGDLSSYIKKV-RCOVLWMOSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"12619-90-8","Substance Name":"Nickel boride"}
{"CAS":"196808-45-4","Substance Name":"Farglitazar","IUPAC Name":"N-(2-Benzoylphenyl)-O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-L-tyrosine","Molecular Formula":"C34H30N2O5","SMILES":"CC1=C(CCOC2=CC=C(C[C@H](NC3=C(C=CC=C3)C(=O)C3=CC=CC=C3)C(O)=O)C=C2)N=C(O1)C1=CC=CC=C1","InChI":"InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1","InChIKey":"ZZCHHVUQYRMYLW-HKBQPEDESA-N","Average Mass":546.623,"Monoisotopic Mass":546.21547}
{"CAS":"117830-79-2","Substance Name":"L-Alanyl-L-prolylglycyl-L-prolyl-L-arginine","IUPAC Name":"L-Alanyl-L-prolylglycyl-L-prolyl-L-arginine","Molecular Formula":"C21H36N8O6","SMILES":"C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O","InChI":"InChI=1S/C21H36N8O6/c1-12(22)19(33)29-10-4-6-14(29)17(31)26-11-16(30)28-9-3-7-15(28)18(32)27-13(20(34)35)5-2-8-25-21(23)24/h12-15H,2-11,22H2,1H3,(H,26,31)(H,27,32)(H,34,35)(H4,23,24,25)/t12-,13-,14-,15-/m0/s1","InChIKey":"ITZMJCSORYKOSI-AJNGGQMLSA-N","Average Mass":496.569,"Monoisotopic Mass":496.27578}
{"CAS":"581813-10-7","Substance Name":"(8aS)-2-{[4-(1-Naphthyl)-1-piperazinyl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione","Molecular Formula":"C22H26N4O2","SMILES":"[H][C@@]12CCCN1C(=O)CN(CN1CCN(CC1)C1=C3C=CC=CC3=CC=C1)C2=O","InChI":"InChI=1S/C22H26N4O2/c27-21-15-25(22(28)20-9-4-10-26(20)21)16-23-11-13-24(14-12-23)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,20H,4,9-16H2/t20-/m0/s1","InChIKey":"CTZWGZSINBFHFD-FQEVSTJZSA-N","Average Mass":378.476,"Monoisotopic Mass":378.20558}
{"CAS":"200716-12-7","Substance Name":"Nigrosporin B","Molecular Formula":"C16H16O6","SMILES":"COC1=CC(=O)C2=C(C=C3C[C@](C)(O)[C@H](O)CC3=C2O)C1=O","InChI":"InChI=1S/C16H16O6/c1-16(21)6-7-3-9-13(15(20)8(7)4-12(16)18)10(17)5-11(22-2)14(9)19/h3,5,12,18,20-21H,4,6H2,1-2H3/t12-,16+/m1/s1","InChIKey":"QNFWEYHUDXOXHJ-WBMJQRKESA-N","Average Mass":304.298,"Monoisotopic Mass":304.09469}
{"CAS":"36441-41-5","Substance Name":"Lividomycin","IUPAC Name":"(1R,2R,3S,4R,6S)-4,6-Diamino-3-hydroxy-2-{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyr\nanoside","Molecular Formula":"C29H55N5O18","SMILES":"NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1","InChIKey":"DBLVDAUGBTYDFR-SWMBIRFSSA-N","Average Mass":761.776,"Monoisotopic Mass":761.35421}
{"CAS":"1205-17-0","Substance Name":"3-(3,4-Methylenedioxyphenyl)-2-methylpropanal","IUPAC Name":"3-(2H-1,3-Benzodioxol-5-yl)-2-methylpropanal","Molecular Formula":"C11H12O3","SMILES":"CC(CC1=CC2=C(OCO2)C=C1)C=O","InChI":"InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3","InChIKey":"BOPPSUHPZARXTH-UHFFFAOYSA-N","Average Mass":192.214,"Monoisotopic Mass":192.07864}
{"CAS":"180335-73-3","Substance Name":"Gallium dimethylamide","Molecular Formula":"C6H18GaN3","SMILES":"[Ga+3].C[N-]C.C[N-]C.C[N-]C","InChI":"InChI=1S/3C2H6N.Ga/c3*1-3-2;/h3*1-2H3;/q3*-1;+3","InChIKey":"ZRXBTFLOBMVHAY-UHFFFAOYSA-N","Average Mass":201.954,"Monoisotopic Mass":201.07565}
{"CAS":"561-77-3","Substance Name":"Dihexyverine","IUPAC Name":"2-(Piperidin-1-yl)ethyl [1,1'-bi(cyclohexane)]-1-carboxylate","Molecular Formula":"C20H35NO2","SMILES":"O=C(OCCN1CCCCC1)C1(CCCCC1)C1CCCCC1","InChI":"InChI=1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2","InChIKey":"MNSQDVCVWNXBFQ-UHFFFAOYSA-N","Average Mass":321.505,"Monoisotopic Mass":321.26678}
{"CAS":"108-86-1","Substance Name":"Bromobenzene","IUPAC Name":"Bromobenzene","Molecular Formula":"C6H5Br","SMILES":"BrC1=CC=CC=C1","InChI":"InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H","InChIKey":"QARVLSVVCXYDNA-UHFFFAOYSA-N","Average Mass":157.01,"Monoisotopic Mass":155.95746}
{"CAS":"6833-84-7","Substance Name":"Nonactin","IUPAC Name":"(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-2,5,11,14,20,23,29,32-Octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone","Molecular Formula":"C40H64O12","SMILES":"C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1","InChI":"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-","InChIKey":"RMIXHJPMNBXMBU-QIIXEHPYSA-N","Average Mass":736.94,"Monoisotopic Mass":736.43978}
{"CAS":"552-25-0","Substance Name":"N-{2-[Methyl(2-phenylethyl)amino]propyl}-N-phenylpropanamide","IUPAC Name":"N-{2-[Methyl(2-phenylethyl)amino]propyl}-N-phenylpropanamide","Molecular Formula":"C21H28N2O","SMILES":"CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3","InChIKey":"RXTHKWVSXOIHJS-UHFFFAOYSA-N","Average Mass":324.468,"Monoisotopic Mass":324.22016}
{"CAS":"109-09-1","Substance Name":"2-Chloropyridine","IUPAC Name":"2-Chloropyridine","Molecular Formula":"C5H4ClN","SMILES":"ClC1=NC=CC=C1","InChI":"InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H","InChIKey":"OKDGRDCXVWSXDC-UHFFFAOYSA-N","Average Mass":113.54,"Monoisotopic Mass":113.00323}
{"CAS":"10580-52-6","Substance Name":"Vanadium dichloride","IUPAC Name":"Vanadium(2+) dichloride","Molecular Formula":"Cl2V","SMILES":"Cl[V]Cl","InChI":"InChI=1S/2ClH.V/h2*1H;/q;;+2/p-2","InChIKey":"ITAKKORXEUJTBC-UHFFFAOYSA-L","Average Mass":121.84,"Monoisotopic Mass":120.88166}
{"CAS":"99323-21-4","Substance Name":"(+/-)-Inaperisone","IUPAC Name":"1-(4-Ethylphenyl)-2-methyl-3-(pyrrolidin-1-yl)propan-1-one","Molecular Formula":"C16H23NO","SMILES":"CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCC1","InChI":"InChI=1S/C16H23NO/c1-3-14-6-8-15(9-7-14)16(18)13(2)12-17-10-4-5-11-17/h6-9,13H,3-5,10-12H2,1-2H3","InChIKey":"VNFAARJCGSAROU-UHFFFAOYSA-N","Average Mass":245.366,"Monoisotopic Mass":245.17796}
{"CAS":"484-49-1","Substance Name":"Olivacine","IUPAC Name":"1,5-Dimethyl-6H-pyrido[4,3-b]carbazole","Molecular Formula":"C17H14N2","SMILES":"CC1=NC=CC2=C(C)C3=C(C=C12)C1=CC=CC=C1N3","InChI":"InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3","InChIKey":"ZIXGXMMUKPLXBB-UHFFFAOYSA-N","Average Mass":246.313,"Monoisotopic Mass":246.1157}
{"CAS":"91712-44-6","Substance Name":"Levuglandin D2","IUPAC Name":"(5Z,8R,9R,10E,12S)-9-Acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid","Molecular Formula":"C20H32O5","SMILES":"CCCCC[C@H](O)\\C=C\\[C@H]([C@@H](C\\C=C/CCCC(O)=O)C=O)C(C)=O","InChI":"InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1","InChIKey":"MLLWPVVMXGUOHD-QNUMDXCLSA-N","Average Mass":352.471,"Monoisotopic Mass":352.22497}
{"CAS":"1188414-37-0","Substance Name":"4-Caffeoyl-1,5-quinolactone","Molecular Formula":"C16H16O8","SMILES":"[H][C@]12C[C@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(=O)O2","InChI":"InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+/t11-,12+,14-,16-/m1/s1","InChIKey":"BMSNCTFPYHTXGU-QEPAVKMUSA-N","Average Mass":336.296,"Monoisotopic Mass":336.08452}
{"CAS":"539-80-0","Substance Name":"Tropone","IUPAC Name":"Cyclohepta-2,4,6-trien-1-one","Molecular Formula":"C7H6O","SMILES":"O=C1C=CC=CC=C1","InChI":"InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H","InChIKey":"QVWDCTQRORVHHT-UHFFFAOYSA-N","Average Mass":106.124,"Monoisotopic Mass":106.04187}
{"CAS":"469-62-5","Substance Name":"Propoxyphene","IUPAC Name":"(2S,3R)-4-(Dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate","Molecular Formula":"C22H29NO2","SMILES":"CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1","InChIKey":"XLMALTXPSGQGBX-GCJKJVERSA-N","Average Mass":339.479,"Monoisotopic Mass":339.21983}
{"CAS":"14630-40-1","Substance Name":"Bis(trimethylsilyl)acetylene","IUPAC Name":"(Ethyne-1,2-diyl)bis(trimethylsilane)","Molecular Formula":"C8H18Si2","SMILES":"C[Si](C)(C)C#C[Si](C)(C)C","InChI":"InChI=1S/C8H18Si2/c1-9(2,3)7-8-10(4,5)6/h1-6H3","InChIKey":"ZDWYFWIBTZJGOR-UHFFFAOYSA-N","Average Mass":170.402,"Monoisotopic Mass":170.0947}
{"CAS":"327165-67-3","Substance Name":"Aplyzanzine A","Molecular Formula":"C25H33Br4N3O3","SMILES":"COC1=C(Br)C=C(C[C@H](N(C)C)C(=O)NCCC2=CC(Br)=C(OCCCN(C)C)C(Br)=C2)C=C1Br","InChI":"InChI=1S/C25H33Br4N3O3/c1-31(2)9-6-10-35-24-20(28)11-16(12-21(24)29)7-8-30-25(33)22(32(3)4)15-17-13-18(26)23(34-5)19(27)14-17/h11-14,22H,6-10,15H2,1-5H3,(H,30,33)/t22-/m0/s1","InChIKey":"OZOVQXJIZUQCKN-QFIPXVFZSA-N","Average Mass":743.173,"Monoisotopic Mass":738.92554}
{"CAS":"NOCAS_1030365","Substance Name":"1-Cyano-2-{[5-(1H-imidazol-4-yl)tetrahydro-2-furanyl]methyl}-3-methylguanidine","Molecular Formula":"C11H16N6O","SMILES":"CN\\C(NC#N)=N/CC1CCC(O1)C1=CNC=N1","InChI":"InChI=1/C11H16N6O/c1-13-11(16-6-12)15-4-8-2-3-10(18-8)9-5-14-7-17-9/h5,7-8,10H,2-4H2,1H3,(H,14,17)(H2,13,15,16)","InChIKey":"CCOQWVUQXNRKKP-UHFFFAOYNA-N","Average Mass":248.29,"Monoisotopic Mass":248.13856}
{"CAS":"18464-39-6","Substance Name":"Caroxazone","IUPAC Name":"2-(2-Oxo-2H-1,3-benzoxazin-3(4H)-yl)acetamide","Molecular Formula":"C10H10N2O3","SMILES":"NC(=O)CN1CC2=CC=CC=C2OC1=O","InChI":"InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)","InChIKey":"KYCBWEZLKCTALM-UHFFFAOYSA-N","Average Mass":206.201,"Monoisotopic Mass":206.06914}
{"CAS":"148717-58-2","Substance Name":"Palau'amine","IUPAC Name":"(3aR,4'R,5'S,10aS,11S,12S,13aS,13bR)-2,2'-Diamino-11-(aminomethyl)-12-chloro-5'-hydroxy-1,3',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazin\ne-13,4'-imidazol]-8-one","Molecular Formula":"C17H22ClN9O2","SMILES":"NC[C@H]1[C@H](Cl)[C@@]2(NC(N)=N[C@H]2O)[C@@H]2[C@@H]1CN1C(=O)C3=CC=CN3[C@@H]3N=C(N)N[C@]213","InChI":"InChI=1S/C17H22ClN9O2/c18-10-6(4-19)7-5-27-11(28)8-2-1-3-26(8)12-17(27,25-14(20)22-12)9(7)16(10)13(29)23-15(21)24-16/h1-3,6-7,9-10,12-13,29H,4-5,19H2,(H3,20,22,25)(H3,21,23,24)/t6-,7-,9+,10+,12+,13+,16+,17-/m1/s1","InChIKey":"VYOQBYCIIJYKJA-VORKOXQSSA-N","Average Mass":419.87,"Monoisotopic Mass":419.1585}
{"CAS":"75425-27-3","Substance Name":"Barbigerone","IUPAC Name":"8,8-Dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one","Molecular Formula":"C23H22O6","SMILES":"COC1=CC(OC)=C(OC)C=C1C1=COC2=C(C=CC3=C2C=CC(C)(C)O3)C1=O","InChI":"InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3","InChIKey":"OBIUGMGQVQMVSK-UHFFFAOYSA-N","Average Mass":394.423,"Monoisotopic Mass":394.14164}
{"CAS":"87-99-0","Substance Name":"Xylitol","IUPAC Name":"D-Xylitol","Molecular Formula":"C5H12O5","SMILES":"OC[C@H](O)[C@@H](O)[C@H](O)CO","InChI":"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+","InChIKey":"HEBKCHPVOIAQTA-SCDXWVJYSA-N","Average Mass":152.146,"Monoisotopic Mass":152.06847}
{"CAS":"182485-36-5","Substance Name":"Methyl(1,2,3,6-tetrahydro-4-pyridinyl)phosphinic acid","IUPAC Name":"Methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid","Molecular Formula":"C6H12NO2P","SMILES":"CP(O)(=O)C1=CCNCC1","InChI":"InChI=1/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)","InChIKey":"MFUKVPOVVKKLRQ-UHFFFAOYSA-N","Average Mass":161.141,"Monoisotopic Mass":161.06057}
{"CAS":"7787-32-8","Substance Name":"Barium fluoride (BaF2)","IUPAC Name":"Barium difluoride","Molecular Formula":"BaF2","SMILES":"[F-].[F-].[Ba++]","InChI":"InChI=1S/Ba.2FH/h;2*1H/q+2;;/p-2","InChIKey":"OYLGJCQECKOTOL-UHFFFAOYSA-L","Average Mass":175.324,"Monoisotopic Mass":175.90205}
{"CAS":"505-19-1","Substance Name":"1,2-Diazinane","IUPAC Name":"1,2-Diazinane","Molecular Formula":"C4H10N2","SMILES":"C1CCNNC1","InChI":"InChI=1S/C4H10N2/c1-2-4-6-5-3-1/h5-6H,1-4H2","InChIKey":"HTFFABIIOAKIBH-UHFFFAOYSA-N","Average Mass":86.138,"Monoisotopic Mass":86.0844}
{"CAS":"594-82-1","Substance Name":"2,2,3,3-Tetramethylbutane","IUPAC Name":"2,2,3,3-Tetramethylbutane","Molecular Formula":"C8H18","SMILES":"CC(C)(C)C(C)(C)C","InChI":"InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3","InChIKey":"OMMLUKLXGSRPHK-UHFFFAOYSA-N","Average Mass":114.232,"Monoisotopic Mass":114.14085}
{"CAS":"64091-91-4","Substance Name":"4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone","IUPAC Name":"N-Methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]nitrous amide","Molecular Formula":"C10H13N3O2","SMILES":"CN(CCCC(=O)C1=CC=CN=C1)N=O","InChI":"InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3","InChIKey":"FLAQQSHRLBFIEZ-UHFFFAOYSA-N","Average Mass":207.233,"Monoisotopic Mass":207.10078}
{"CAS":"13601-11-1","Substance Name":"(OC-6-11)-Tripotassium hexakis(cyano-C)chromate(3-)","IUPAC Name":"Chromium(3+) potassium cyanide (1/3/6)","Molecular Formula":"C6CrK3N6","SMILES":"[K+].[K+].[K+].[Cr+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N","InChI":"InChI=1S/6CN.Cr.3K/c6*1-2;;;;/q6*-1;+3;3*+1","InChIKey":"XYBUIQUQPGBKAR-UHFFFAOYSA-N","Average Mass":325.399,"Monoisotopic Mass":324.85007}
{"CAS":"79-64-1","Substance Name":"Dimethisteron","IUPAC Name":"(1S,3aS,3bR,5S,9aR,9bS,11aS)-1-Hydroxy-5,9a,11a-trimethyl-1-(prop-1-yn-1-yl)-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C23H32O2","SMILES":"CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1","InChIKey":"LVHOURKCKUYIGK-RGUJTQARSA-N","Average Mass":340.507,"Monoisotopic Mass":340.24023}
{"CAS":"134208-17-6","Substance Name":"Mazapertine","IUPAC Name":"(Piperidin-1-yl){3-[(4-{2-[(propan-2-yl)oxy]phenyl}piperazin-1-yl)methyl]phenyl}methanone","Molecular Formula":"C26H35N3O2","SMILES":"CC(C)OC1=CC=CC=C1N1CCN(CC2=CC(=CC=C2)C(=O)N2CCCCC2)CC1","InChI":"InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3","InChIKey":"ZKZFPRUSWCYSGT-UHFFFAOYSA-N","Average Mass":421.585,"Monoisotopic Mass":421.27293}
{"CAS":"126-17-0","Substance Name":"Solasodine","Molecular Formula":"C27H43NO2","SMILES":"[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2","InChI":"InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1","InChIKey":"KWVISVAMQJWJSZ-VKROHFNGSA-N","Average Mass":413.646,"Monoisotopic Mass":413.32938}
{"CAS":"142-68-7","Substance Name":"Tetrahydropyran","IUPAC Name":"Oxane","Molecular Formula":"C5H10O","SMILES":"C1CCOCC1","InChI":"InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2","InChIKey":"DHXVGJBLRPWPCS-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"1080-95-1","Substance Name":"2,N,N-Trimethyltryptamine","IUPAC Name":"N,N-Dimethyl-2-(2-methyl-1H-indol-3-yl)ethan-1-amine","Molecular Formula":"C13H18N2","SMILES":"CN(C)CCC1=C(C)NC2=C1C=CC=C2","InChI":"InChI=1S/C13H18N2/c1-10-11(8-9-15(2)3)12-6-4-5-7-13(12)14-10/h4-7,14H,8-9H2,1-3H3","InChIKey":"NDGCOWDSLVNLGE-UHFFFAOYSA-N","Average Mass":202.301,"Monoisotopic Mass":202.147}
{"CAS":"61337-67-5","Substance Name":"Mirtazapine","IUPAC Name":"2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine","Molecular Formula":"C17H19N3","SMILES":"CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1","InChI":"InChI=1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3","InChIKey":"RONZAEMNMFQXRA-UHFFFAOYSA-N","Average Mass":265.36,"Monoisotopic Mass":265.1579}
{"CAS":"7681-11-0","Substance Name":"Potassium iodide","IUPAC Name":"Potassium iodide","Molecular Formula":"IK","SMILES":"[K+].[I-]","InChI":"InChI=1S/HI.K/h1H;/q;+1/p-1","InChIKey":"NLKNQRATVPKPDG-UHFFFAOYSA-M","Average Mass":166.0028,"Monoisotopic Mass":165.86818}
{"CAS":"392659-38-0","Substance Name":"N-[[(5S)-3-[3-Fluoro-4-[4-[(5-nitro-2-furanyl)methyl]-1-piperazinyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide","Molecular Formula":"C21H24FN5O6","SMILES":"CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCN(CC2=CC=C(O2)[N+]([O-])=O)CC1","InChI":"InChI=1S/C21H24FN5O6/c1-14(28)23-11-17-13-26(21(29)33-17)15-2-4-19(18(22)10-15)25-8-6-24(7-9-25)12-16-3-5-20(32-16)27(30)31/h2-5,10,17H,6-9,11-13H2,1H3,(H,23,28)/t17-/m0/s1","InChIKey":"PWHNTOQANLCTHN-KRWDZBQOSA-N","Average Mass":461.45,"Monoisotopic Mass":461.17106}
{"CAS":"13082-85-4","Substance Name":"Amprolium","IUPAC Name":"1-[(4-Amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium","Molecular Formula":"C14H19N4","SMILES":"CCCC1=NC(N)=C(C[N+]2=CC=CC=C2C)C=N1","InChI":"InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1","InChIKey":"IPZFPROOBOUEIG-UHFFFAOYSA-N","Average Mass":243.333,"Monoisotopic Mass":243.16042}
{"CAS":"16485-10-2","Substance Name":"Panthenol","IUPAC Name":"2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide","Molecular Formula":"C9H19NO4","SMILES":"CC(C)(CO)C(O)C(=O)NCCCO","InChI":"InChI=1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)","InChIKey":"SNPLKNRPJHDVJA-UHFFFAOYSA-N","Average Mass":205.254,"Monoisotopic Mass":205.13141}
{"CAS":"34493-98-6","Substance Name":"Dibekacin","IUPAC Name":"(1R,2S,3S,4R,6S)-4,6-Diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside","Molecular Formula":"C18H37N5O8","SMILES":"NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1","InChI":"InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1","InChIKey":"JJCQSGDBDPYCEO-XVZSLQNASA-N","Average Mass":451.521,"Monoisotopic Mass":451.26421}
{"CAS":"121584-18-7","Substance Name":"Valspodar","IUPAC Name":"(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-Nonamethyl-33-[(2R,4E)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-und\necaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone","Molecular Formula":"C63H111N11O12","SMILES":"C\\C=C\\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C","InChI":"InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1","InChIKey":"YJDYDFNKCBANTM-QCWCSKBGSA-N","Average Mass":1214.646,"Monoisotopic Mass":1213.84137}
{"CAS":"24579-73-5","Substance Name":"Propamocarb","IUPAC Name":"Propyl [3-(dimethylamino)propyl]carbamate","Molecular Formula":"C9H20N2O2","SMILES":"CCCOC(=O)NCCCN(C)C","InChI":"InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)","InChIKey":"WZZLDXDUQPOXNW-UHFFFAOYSA-N","Average Mass":188.271,"Monoisotopic Mass":188.15248}
{"CAS":"3238-40-2","Substance Name":"2,5-Furandicarboxylic acid","IUPAC Name":"Furan-2,5-dicarboxylic acid","Molecular Formula":"C6H4O5","SMILES":"OC(=O)C1=CC=C(O1)C(O)=O","InChI":"InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)","InChIKey":"CHTHALBTIRVDBM-UHFFFAOYSA-N","Average Mass":156.093,"Monoisotopic Mass":156.00587}
{"CAS":"154229-21-7","Substance Name":"delta4-Abiraterone","IUPAC Name":"17-(Pyridin-3-yl)androsta-4,16-dien-3-one","Molecular Formula":"C24H29NO","SMILES":"[H][C@@]12CC=C(C3=CN=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1","InChIKey":"GYJZZAJJENTSTP-NHFPKVKZSA-N","Average Mass":347.502,"Monoisotopic Mass":347.22492}
{"CAS":"1402-10-4","Substance Name":"1,5-Anhydrohex-1-enitol","IUPAC Name":"1,5-Anhydro-L-arabino-hex-1-enitol","Molecular Formula":"C6H10O5","SMILES":"[H][C@@]1(CO)OC=C(O)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4-10H,1H2/t4-,5-,6-/m0/s1","InChIKey":"CXKKSSKKIOZUNR-ZLUOBGJFSA-N","Average Mass":162.141,"Monoisotopic Mass":162.05282}
{"CAS":"28613-33-4","Substance Name":"(2E)-4,6-Dioxo-2-octenedioic acid","IUPAC Name":"(2E)-4,6-Dioxooct-2-enedioic acid","Molecular Formula":"C8H8O6","SMILES":"OC(=O)CC(=O)CC(=O)\\C=C\\C(O)=O","InChI":"InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+","InChIKey":"GACSIVHAIFQKTC-OWOJBTEDSA-N","Average Mass":200.146,"Monoisotopic Mass":200.03209}
{"CAS":"1196461-91-2","Substance Name":"Trimethylenetetrathiafulvalenedithiolate","Molecular Formula":"C9H6S6","SMILES":"[S-]C1=C([S-])SC(S1)=C1SC2=C(CCC2)S1","InChI":"InChI=1S/C9H8S6/c10-6-7(11)15-9(14-6)8-12-4-2-1-3-5(4)13-8/h10-11H,1-3H2/p-2","InChIKey":"DQTKCIVHDDGAFK-UHFFFAOYSA-L","Average Mass":306.51,"Monoisotopic Mass":305.88047}
{"CAS":"791789-61-2","Substance Name":"N-[2-(Dimethylamino)ethyl]-N-[[4′-[[(2-phenylethyl)amino]methyl][1,1′-biphenyl]-4-yl]methyl]cyclopentanepropanamide","IUPAC Name":"3-Cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[(4'-{[(2-phenylethyl)amino]methyl}[1,1'-biphenyl]-4-yl)methyl]propanamide","Molecular Formula":"C34H45N3O","SMILES":"CN(C)CCN(CC1=CC=C(C=C1)C1=CC=C(CNCCC2=CC=CC=C2)C=C1)C(=O)CCC1CCCC1","InChI":"InChI=1S/C34H45N3O/c1-36(2)24-25-37(34(38)21-16-28-10-6-7-11-28)27-31-14-19-33(20-15-31)32-17-12-30(13-18-32)26-35-23-22-29-8-4-3-5-9-29/h3-5,8-9,12-15,17-20,28,35H,6-7,10-11,16,21-27H2,1-2H3","InChIKey":"SEQAMPXQRKYYQF-UHFFFAOYSA-N","Average Mass":511.754,"Monoisotopic Mass":511.35626}
{"CAS":"82173-83-9","Substance Name":"N,N-Bis(1-methylethyl)-5H-1,3-dioxolo[4,5-f]indole-7-ethanamine","Molecular Formula":"C17H24N2O2","SMILES":"CC(C)N(CCC1=CNC2=C1C=C1OCOC1=C2)C(C)C","InChI":"InChI=1S/C17H24N2O2/c1-11(2)19(12(3)4)6-5-13-9-18-15-8-17-16(7-14(13)15)20-10-21-17/h7-9,11-12,18H,5-6,10H2,1-4H3","InChIKey":"MAICYUOZXYUWMJ-UHFFFAOYSA-N","Average Mass":288.391,"Monoisotopic Mass":288.18378}
{"CAS":"18949-81-0","Substance Name":"PCPr","IUPAC Name":"1-Phenyl-N-propylcyclohexan-1-amine","Molecular Formula":"C15H23N","SMILES":"CCCNC1(CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C15H23N/c1-2-13-16-15(11-7-4-8-12-15)14-9-5-3-6-10-14/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3","InChIKey":"KHXNTQRMMGXPQW-UHFFFAOYSA-N","Average Mass":217.356,"Monoisotopic Mass":217.18305}
{"CAS":"NOCAS_1045390","Substance Name":"8,5'-Diferulic acid","Molecular Formula":"C20H18O8","SMILES":"COC1=CC(\\C=C\\C(O)=O)=CC(\\C(=C/C2=CC(OC)=C(O)C=C2)C(O)=O)=C1O","InChI":"InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8+","InChIKey":"DEPVSDIYICBTJE-SITOFEAGSA-N","Average Mass":386.356,"Monoisotopic Mass":386.10017}
{"CAS":"951-77-9","Substance Name":"Cytidine, 2'-deoxy-","IUPAC Name":"2'-Deoxycytidine","Molecular Formula":"C9H13N3O4","SMILES":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1","InChI":"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1","InChIKey":"CKTSBUTUHBMZGZ-SHYZEUOFSA-N","Average Mass":227.22,"Monoisotopic Mass":227.09061}
{"CAS":"1720-32-7","Substance Name":"1,6-Diphenyl-1,3,5-hexatriene","IUPAC Name":"1,1'-(Hexa-1,3,5-triene-1,6-diyl)dibenzene","Molecular Formula":"C18H16","SMILES":"C(=CC=CC1=CC=CC=C1)C=CC1=CC=CC=C1","InChI":"InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H","InChIKey":"BOBLSBAZCVBABY-UHFFFAOYSA-N","Average Mass":232.326,"Monoisotopic Mass":232.1252}
{"CAS":"14838-15-4","Substance Name":"Phenylpropanolamine","IUPAC Name":"rel-(1R,2S)-2-Amino-1-phenylpropan-1-ol","Molecular Formula":"C9H13NO","SMILES":"C[C@@H](N)[C@@H](O)C1=CC=CC=C1","InChI":"InChI=1/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/s2","InChIKey":"DLNKOYKMWOXYQA-VXNVDRBHSA-N","Average Mass":151.209,"Monoisotopic Mass":151.09971}
{"CAS":"629-50-5","Substance Name":"Tridecane","IUPAC Name":"Tridecane","Molecular Formula":"C13H28","SMILES":"CCCCCCCCCCCCC","InChI":"InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3","InChIKey":"IIYFAKIEWZDVMP-UHFFFAOYSA-N","Average Mass":184.367,"Monoisotopic Mass":184.2191}
{"CAS":"469-01-2","Substance Name":"Pisatin","Molecular Formula":"C17H14O6","SMILES":"[H][C@]12OC3=C(C=C4OCOC4=C3)[C@@]1(O)COC1=CC(OC)=CC=C21","InChI":"InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1","InChIKey":"LZMRDTLRSDRUSU-SJORKVTESA-N","Average Mass":314.293,"Monoisotopic Mass":314.07904}
{"CAS":"697-11-0","Substance Name":"Hexafluorocyclobutene","IUPAC Name":"1,2,3,3,4,4-Hexafluorocyclobut-1-ene","Molecular Formula":"C4F6","SMILES":"FC1=C(F)C(F)(F)C1(F)F","InChI":"InChI=1S/C4F6/c5-1-2(6)4(9,10)3(1,7)8","InChIKey":"QVHWOZCZUNPZPW-UHFFFAOYSA-N","Average Mass":162.034,"Monoisotopic Mass":161.99042}
{"CAS":"29350-73-0","Substance Name":"Cadinene"}
{"CAS":"12001-79-5","Substance Name":"Vitamin K"}
{"CAS":"188627-80-7","Substance Name":"Eptifibatide","IUPAC Name":"{(3R,11S,17S,20S,25aS)-11-(4-Carbamimidamidobutyl)-3-carbamoyl-20-[(1H-indol-3-yl)methyl]-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl}acet\nic acid","Molecular Formula":"C35H49N11O9S2","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCNC(N)=N)NC(=O)CCSSC[C@H](NC2=O)C(N)=O","InChI":"InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1","InChIKey":"CZKPOZZJODAYPZ-LROMGURASA-N","Average Mass":831.97,"Monoisotopic Mass":831.31561}
{"CAS":"61214-51-5","Substance Name":"beta-Endorphin (sheep), 27-L-tyrosine-31-L-glutamic acid-","IUPAC Name":"L-Tyrosylglycylglycyl-L-phenylalanyl-L-methionyl-L-threonyl-L-seryl-L-alpha-glutamyl-L-lysyl-L-seryl-L-glutaminyl-L-threonyl-L-prolyl-L-leucyl-L-valyl-L-threonyl-L-leucyl-L-phenylalanyl-L-lysyl-L-aspa\nraginyl-L-alanyl-L-isoleucyl-L-isoleucyl-L-lysyl-L-asparaginyl-L-alanyl-L-tyrosyl-L-lysyl-L-lysylglycyl-L-glutamic acid","Molecular Formula":"C158H251N39O46S","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O","InChI":"InChI=1S/C158H251N39O46S/c1-17-84(9)126(153(237)182-102(44-29-34-65-163)137(221)186-112(74-118(166)206)142(226)171-86(11)131(215)183-110(73-94-48-52-96(204)53-49-94)146(230)177-99(41-26-31-62-160)135(219)175-98(40-25-30-61-159)134(218)170-78-122(210)173-106(158(242)243)56-59-124(213)214)193-154(238)127(85(10)18-2)192-132(216)87(12)172-143(227)113(75-119(167)207)185-136(220)100(42-27-32-63-161)178-147(231)111(72-92-38-23-20-24-39-92)184-144(228)107(68-81(3)4)188-155(239)129(89(14)201)195-152(236)125(83(7)8)191-148(232)108(69-82(5)6)187-151(235)116-45-35-66-197(116)157(241)130(90(15)202)196-140(224)103(54-57-117(165)205)179-149(233)114(79-198)189-138(222)101(43-28-33-64-162)176-139(223)104(55-58-123(211)212)180-150(234)115(80-199)190-156(240)128(88(13)200)194-141(225)105(60-67-244-16)181-145(229)109(71-91-36-21-19-22-37-91)174-121(209)77-168-120(208)76-169-133(217)97(164)70-93-46-50-95(203)51-47-93/h19-24,36-39,46-53,81-90,97-116,125-130,198-204H,17-18,25-35,40-45,54-80,159-164H2,1-16H3,(H2,165,205)(H2,166,206)(H2,167,207)(H,168,208)(H,169,217)(H,170,218)(H,171,226)(H,172,227)(H,173,210)(H,174,209)(H,175,219)(H,176,223)(H,177,230)(H,178,231)(H,179,233)(H,180,234)(H,181,229)(H,182,237)(H,183,215)(H,184,228)(H,185,220)(H,186,221)(H,187,235)(H,188,239)(H,189,222)(H,190,240)(H,191,232)(H,192,216)(H,193,238)(H,194,225)(H,195,236)(H,196,224)(H,211,212)(H,213,214)(H,242,243)/t84-,85-,86-,87-,88+,89+,90+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-,129-,130-/m0/s1","InChIKey":"JMHFFDIMOUKDCZ-NTXHZHDSSA-N","Average Mass":3465.03,"Monoisotopic Mass":3462.82211}
{"CAS":"51-71-8","Substance Name":"Phenelzine","IUPAC Name":"(2-Phenylethyl)hydrazine","Molecular Formula":"C8H12N2","SMILES":"NNCCC1=CC=CC=C1","InChI":"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2","InChIKey":"RMUCZJUITONUFY-UHFFFAOYSA-N","Average Mass":136.198,"Monoisotopic Mass":136.10005}
{"CAS":"23936-60-9","Substance Name":"1,2-Bis(dimethylphosphino)ethane","IUPAC Name":"(Ethane-1,2-diyl)bis(dimethylphosphane)","Molecular Formula":"C6H16P2","SMILES":"CP(C)CCP(C)C","InChI":"InChI=1S/C6H16P2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","InChIKey":"ZKWQSBFSGZJNFP-UHFFFAOYSA-N","Average Mass":150.142,"Monoisotopic Mass":150.07272}
{"CAS":"200731-31-3","Substance Name":"Methanaminium, N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) (1:1)","Molecular Formula":"C10H15F6N6OP","SMILES":"F[P-](F)(F)(F)(F)F.CN(C)C(ON1N=NC2=CC=CN=C12)=[N+](C)C","InChI":"InChI=1S/C10H15N6O.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1","InChIKey":"JNWBBCNCSMBKNE-UHFFFAOYSA-N","Average Mass":380.235,"Monoisotopic Mass":380.09492}
{"CAS":"6678-23-5","Substance Name":"Medroxyprogesterone caproate","IUPAC Name":"6alpha-Methyl-3,20-dioxopregn-4-en-17-yl hexanoate","Molecular Formula":"C28H42O4","SMILES":"CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C28H42O4/c1-6-7-8-9-25(31)32-28(19(3)29)15-12-23-21-16-18(2)24-17-20(30)10-13-26(24,4)22(21)11-14-27(23,28)5/h17-18,21-23H,6-16H2,1-5H3/t18-,21+,22-,23-,26+,27-,28-/m0/s1","InChIKey":"RDNJGIAWTAMGGM-UPIZIACDSA-N","Average Mass":442.64,"Monoisotopic Mass":442.30831}
{"CAS":"124-07-2","Substance Name":"Octanoic acid","IUPAC Name":"Octanoic acid","Molecular Formula":"C8H16O2","SMILES":"CCCCCCCC(O)=O","InChI":"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)","InChIKey":"WWZKQHOCKIZLMA-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"104365-63-1","Substance Name":"Glyceryl hydroxystearate"}
{"CAS":"143545-90-8","Substance Name":"Cylindrospermopsin","IUPAC Name":"(2aS,3R,4S,5aS,7R)-7-[(R)-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylen-4-yl hydrogen sulfate","Molecular Formula":"C15H21N5O7S","SMILES":"[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@@H](O)C1=CC(=O)NC(=O)N1","InChI":"InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1","InChIKey":"LHJPHMKIGRLKDR-VDPNAHCISA-N","Average Mass":415.42,"Monoisotopic Mass":415.11617}
{"CAS":"494-79-1","Substance Name":"(2-{4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]phenyl}-1,3,2-dithiarsolan-4-yl)methanol","IUPAC Name":"(2-{4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]phenyl}-1,3,2-dithiarsolan-4-yl)methanol","Molecular Formula":"C12H15AsN6OS2","SMILES":"NC1=NC(NC2=CC=C(C=C2)[As]2SCC(CO)S2)=NC(N)=N1","InChI":"InChI=1/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)","InChIKey":"JCYZMTMYPZHVBF-UHFFFAOYSA-N","Average Mass":398.33,"Monoisotopic Mass":397.99647}
{"CAS":"10361-43-0","Substance Name":"Bismuth hydroxide (Bi(OH)3)","IUPAC Name":"Bismuthanetriol","Molecular Formula":"BiH3O3","SMILES":"O[Bi](O)O","InChI":"InChI=1S/Bi.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"TZSXPYWRDWEXHG-UHFFFAOYSA-K","Average Mass":260.001,"Monoisotopic Mass":259.98862}
{"CAS":"42879-41-4","Substance Name":"2-​Oxiranone","IUPAC Name":"Oxiran-2-one","Molecular Formula":"C2H2O2","SMILES":"O=C1CO1","InChI":"InChI=1S/C2H2O2/c3-2-1-4-2/h1H2","InChIKey":"HZSIFDFXFAXICF-UHFFFAOYSA-N","Average Mass":58.036,"Monoisotopic Mass":58.00548}
{"CAS":"1143-38-0","Substance Name":"Anthralin","IUPAC Name":"1,8-Dihydroxyanthracen-9(10H)-one","Molecular Formula":"C14H10O3","SMILES":"OC1=C2C(CC3=CC=CC(O)=C3C2=O)=CC=C1","InChI":"InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2","InChIKey":"NUZWLKWWNNJHPT-UHFFFAOYSA-N","Average Mass":226.231,"Monoisotopic Mass":226.06299}
{"CAS":"668270-12-0","Substance Name":"Linagliptin","Molecular Formula":"C25H28N8O2","SMILES":"[H]N([H])[C@@]1([H])C([H])([H])N(C2=NC3=C(N2C([H])([H])C#CC([H])([H])[H])C(=O)N(C(=O)N3C([H])([H])[H])C([H])([H])C2=NC3=C([H])C([H])=C([H])C([H])=C3C(=N2)C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]","InChI":"InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1","InChIKey":"LTXREWYXXSTFRX-QGZVFWFLSA-N","Average Mass":472.553,"Monoisotopic Mass":472.23352}
{"CAS":"2432-99-7","Substance Name":"11-Aminoundecanoic acid","IUPAC Name":"11-Aminoundecanoic acid","Molecular Formula":"C11H23NO2","SMILES":"NCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)","InChIKey":"GUOSQNAUYHMCRU-UHFFFAOYSA-N","Average Mass":201.31,"Monoisotopic Mass":201.17288}
{"CAS":"2362-61-0","Substance Name":"trans-2-Phenyl-1-cyclohexanol","IUPAC Name":"(1R,2S)-2-Phenylcyclohexan-1-ol","Molecular Formula":"C12H16O","SMILES":"O[C@@H]1CCCC[C@H]1C1=CC=CC=C1","InChI":"InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+/m0/s1","InChIKey":"AAIBYZBZXNWTPP-NWDGAFQWSA-N","Average Mass":176.259,"Monoisotopic Mass":176.12011}
{"CAS":"28200-94-4","Substance Name":"17-(1-Cycloocten-1-yloxy)-(17beta)-estra-1,3,5(10)-trien-3-ol benzoate","IUPAC Name":"17beta-[(Cyclooct-1-en-1-yl)oxy]estra-1(10),2,4-trien-3-yl benzoate","Molecular Formula":"C33H40O3","SMILES":"[H][C@@]12CC[C@H](OC3=CCCCCCC3)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)C4=CC=CC=C4)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C33H40O3/c1-33-21-20-28-27-17-15-26(36-32(34)23-10-6-5-7-11-23)22-24(27)14-16-29(28)30(33)18-19-31(33)35-25-12-8-3-2-4-9-13-25/h5-7,10-12,15,17,22,28-31H,2-4,8-9,13-14,16,18-21H2,1H3/t28-,29-,30+,31+,33+/m1/s1","InChIKey":"DOFNLZKUGHVIMH-MATKXCEJSA-N","Average Mass":484.68,"Monoisotopic Mass":484.29775}
{"CAS":"13813-25-7","Substance Name":"Samarium(III) iodide","IUPAC Name":"Samarium(3+) triiodide","Molecular Formula":"I3Sm","SMILES":"I[Sm](I)I","InChI":"InChI=1S/3HI.Sm/h3*1H;/q;;;+3/p-3","InChIKey":"XQKBFQXWZCFNFF-UHFFFAOYSA-K","Average Mass":531.07,"Monoisotopic Mass":532.63315}
{"CAS":"16915-71-2","Substance Name":"Cingestol","IUPAC Name":"17alpha-19-Norpregn-5-en-20-yn-17-ol","Molecular Formula":"C20H28O","SMILES":"C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,8,15-18,21H,4-7,9-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"HSYWFJBHXIUUCZ-XGXHKTLJSA-N","Average Mass":284.443,"Monoisotopic Mass":284.21402}
{"CAS":"1191-15-7","Substance Name":"Diisobutylaluminum hydride","IUPAC Name":"Bis(2-methylpropyl)alumane","Molecular Formula":"C8H19Al","SMILES":"[H][Al](CC(C)C)CC(C)C","InChI":"InChI=1S/2C4H9.Al.H/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;","InChIKey":"AZWXAPCAJCYGIA-UHFFFAOYSA-N","Average Mass":142.222,"Monoisotopic Mass":142.13021}
{"CAS":"137201-62-8","Substance Name":"Spinorphin","IUPAC Name":"L-Leucyl-L-valyl-L-valyl-L-tyrosyl-L-prolyl-L-tryptophyl-L-threonine","Molecular Formula":"C45H64N8O10","SMILES":"CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H]([C@@H](C)O)C(O)=O","InChI":"InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1","InChIKey":"BXIFNVGZIMFBQB-DYDSHOKNSA-N","Average Mass":877.053,"Monoisotopic Mass":876.47454}
{"CAS":"134-11-2","Substance Name":"Benzoic acid, 2-ethoxy-","IUPAC Name":"2-Ethoxybenzoic acid","Molecular Formula":"C9H10O3","SMILES":"CCOC1=CC=CC=C1C(O)=O","InChI":"InChI=1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)","InChIKey":"XDZMPRGFOOFSBL-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"65195-55-3","Substance Name":"Avermectin B1a","IUPAC Name":"[2'S,2a(3)E,4E,5'S,6S,6'R,7S,8E,11R,15S,17aR,20R,20aR,20bS]-6'-[(2S)-Butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-metha\nnofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside","Molecular Formula":"C48H72O14","SMILES":"[H][C@@]12OC\\C3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)[C@@H](O[C@@]5([H])C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\\C(C)=C\\C[C@]4([H])C[C@@H](C[C@]5(O4)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O","InChI":"InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1","InChIKey":"RRZXIRBKKLTSOM-XPNPUAGNSA-N","Average Mass":873.09,"Monoisotopic Mass":872.49221}
{"CAS":"673-22-3","Substance Name":"Benzaldehyde, 2-hydroxy-4-methoxy-","IUPAC Name":"2-Hydroxy-4-methoxybenzaldehyde","Molecular Formula":"C8H8O3","SMILES":"COC1=CC(O)=C(C=O)C=C1","InChI":"InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3","InChIKey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"765922-62-1","Substance Name":"Flutemetamol F 18","IUPAC Name":"2-[3-(~18~F)Fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol","Molecular Formula":"C14H11[18F]N2OS","SMILES":"CNC1=C([18F])C=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2","InChI":"InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1","InChIKey":"VVECGOCJFKTUAX-HUYCHCPVSA-N","Average Mass":273.32,"Monoisotopic Mass":273.06015}
{"CAS":"76-60-8","Substance Name":"Bromcresol green","IUPAC Name":"3,3-Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione","Molecular Formula":"C21H14Br4O5S","SMILES":"CC1=C(Br)C(O)=C(Br)C=C1C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Br)=C(O)C(Br)=C1C","InChI":"InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3","InChIKey":"FRPHFZCDPYBUAU-UHFFFAOYSA-N","Average Mass":698.01,"Monoisotopic Mass":693.72955}
{"CAS":"2039-87-4","Substance Name":"2-Chlorostyrene","IUPAC Name":"1-Chloro-2-ethenylbenzene","Molecular Formula":"C8H7Cl","SMILES":"ClC1=CC=CC=C1C=C","InChI":"InChI=1S/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2","InChIKey":"ISRGONDNXBCDBM-UHFFFAOYSA-N","Average Mass":138.59,"Monoisotopic Mass":138.02363}
{"CAS":"1314-20-1","Substance Name":"Thorium(IV) oxide","IUPAC Name":"Thorium(4+) dioxide","Molecular Formula":"O2Th","SMILES":"[O--].[O--].[Th+4]","InChI":"InChI=1S/2O.Th/q2*-2;+4","InChIKey":"DNNLEMIRRGUGOZ-UHFFFAOYSA-N","Average Mass":264.036,"Monoisotopic Mass":264.02789}
{"CAS":"37517-30-9","Substance Name":"Acebutolol","IUPAC Name":"N-(3-Acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide","Molecular Formula":"C18H28N2O4","SMILES":"CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1","InChI":"InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)","InChIKey":"GOEMGAFJFRBGGG-UHFFFAOYSA-N","Average Mass":336.432,"Monoisotopic Mass":336.20491}
{"CAS":"78-96-6","Substance Name":"1-Amino-2-propanol","IUPAC Name":"1-Aminopropan-2-ol","Molecular Formula":"C3H9NO","SMILES":"CC(O)CN","InChI":"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3","InChIKey":"HXKKHQJGJAFBHI-UHFFFAOYSA-N","Average Mass":75.111,"Monoisotopic Mass":75.06841}
{"CAS":"73674-85-8","Substance Name":"Naloxazone","IUPAC Name":"(6E)-6-Hydrazinylidene-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-3,14-diol","Molecular Formula":"C19H23N3O3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@H](C4)[C@]1(O)CC\\C2=N/N","InChI":"InChI=1/C19H23N3O3/c1-2-8-22-9-7-18-15-11-3-4-13(23)16(15)25-17(18)12(21-20)5-6-19(18,24)14(22)10-11/h2-4,14,17,23-24H,1,5-10,20H2/b21-12+/t14-,17+,18+,19-/s2","InChIKey":"XQQRNWNMEFUSMN-UTWDOOMRSA-N","Average Mass":341.411,"Monoisotopic Mass":341.17394}
{"CAS":"NOCAS_1027729","Substance Name":"2-Isopropyl-5-methyl-1-(2,6-dihydroxy-4-nonylphenyl)cyclohex-1-ene","Molecular Formula":"C25H40O2","SMILES":"CCCCCCCCCC1=CC(O)=C(C(O)=C1)C1=C(CCC(C)C1)C(C)C","InChI":"InChI=1/C25H40O2/c1-5-6-7-8-9-10-11-12-20-16-23(26)25(24(27)17-20)22-15-19(4)13-14-21(22)18(2)3/h16-19,26-27H,5-15H2,1-4H3","InChIKey":"YROBYVKAPGTBSL-UHFFFAOYNA-N","Average Mass":372.593,"Monoisotopic Mass":372.30283}
{"CAS":"80349-58-2","Substance Name":"Panuramine","IUPAC Name":"N-({1-[(Naphthalen-2-yl)methyl]piperidin-4-yl}carbamoyl)benzamide","Molecular Formula":"C24H25N3O2","SMILES":"O=C(NC1CCN(CC2=CC3=CC=CC=C3C=C2)CC1)NC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)","InChIKey":"AQFFJGJVFJCQQL-UHFFFAOYSA-N","Average Mass":387.483,"Monoisotopic Mass":387.19468}
{"CAS":"22494-42-4","Substance Name":"Diflunisal","IUPAC Name":"2',4'-Difluoro-4-hydroxy[1,1'-biphenyl]-3-carboxylic acid","Molecular Formula":"C13H8F2O3","SMILES":"OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1","InChI":"InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)","InChIKey":"HUPFGZXOMWLGNK-UHFFFAOYSA-N","Average Mass":250.201,"Monoisotopic Mass":250.04415}
{"CAS":"126-27-2","Substance Name":"Oxethazaine","IUPAC Name":"2,2'-[(2-Hydroxyethyl)azanediyl]bis[N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide]","Molecular Formula":"C28H41N3O3","SMILES":"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1","InChI":"InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3","InChIKey":"FTLDJPRFCGDUFH-UHFFFAOYSA-N","Average Mass":467.654,"Monoisotopic Mass":467.31479}
{"CAS":"3949-14-2","Substance Name":"5-Methoxy-3-[2-(1-pyrrolidinyl)ethyl]-1H-indole","IUPAC Name":"5-Methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole","Molecular Formula":"C15H20N2O","SMILES":"COC1=CC2=C(NC=C2CCN2CCCC2)C=C1","InChI":"InChI=1S/C15H20N2O/c1-18-13-4-5-15-14(10-13)12(11-16-15)6-9-17-7-2-3-8-17/h4-5,10-11,16H,2-3,6-9H2,1H3","InChIKey":"KAASYKNZNPWPQG-UHFFFAOYSA-N","Average Mass":244.338,"Monoisotopic Mass":244.15756}
{"CAS":"617-89-0","Substance Name":"Furfurylamine","IUPAC Name":"1-(Furan-2-yl)methanamine","Molecular Formula":"C5H7NO","SMILES":"NCC1=CC=CO1","InChI":"InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2","InChIKey":"DDRPCXLAQZKBJP-UHFFFAOYSA-N","Average Mass":97.117,"Monoisotopic Mass":97.05276}
{"CAS":"13453-24-2","Substance Name":"Gold iodide (AuI3)","IUPAC Name":"Gold(3+) triiodide","Molecular Formula":"AuI3","SMILES":"I[Au](I)I","InChI":"InChI=1S/Au.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"GCZKMPJFYKFENV-UHFFFAOYSA-K","Average Mass":577.67998,"Monoisotopic Mass":577.67998}
{"CAS":"77-04-3","Substance Name":"Pyrithyldione","IUPAC Name":"3,3-Diethylpyridine-2,4(1H,3H)-dione","Molecular Formula":"C9H13NO2","SMILES":"CCC1(CC)C(=O)NC=CC1=O","InChI":"InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)","InChIKey":"NZASCBIBXNPDMH-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"3688-66-2","Substance Name":"Nicocodeine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-yl pyridine-3-carboxylate","Molecular Formula":"C24H24N2O4","SMILES":"COC1=C2O[C@H]3[C@@H](OC(=O)C4=CN=CC=C4)C=C[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C","InChI":"InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1","InChIKey":"RYBGRHAWFUVMST-MJFIPZRTSA-N","Average Mass":404.466,"Monoisotopic Mass":404.17361}
{"CAS":"706-14-9","Substance Name":"gamma-Decanolactone","IUPAC Name":"5-Hexyloxolan-2-one","Molecular Formula":"C10H18O2","SMILES":"CCCCCCC1CCC(=O)O1","InChI":"InChI=1/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3","InChIKey":"IFYYFLINQYPWGJ-UHFFFAOYSA-N","Average Mass":170.252,"Monoisotopic Mass":170.13068}
{"CAS":"226256-56-0","Substance Name":"Cinacalcet","IUPAC Name":"N-[(1R)-1-(Naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine","Molecular Formula":"C22H22F3N","SMILES":"C[C@@H](NCCCC1=CC=CC(=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1","InChIKey":"VDHAWDNDOKGFTD-MRXNPFEDSA-N","Average Mass":357.42,"Monoisotopic Mass":357.17043}
{"CAS":"4196-99-0","Substance Name":"Sodium 6-(2-hydroxynaphthylazo)-3,4'-azodibenzenesulphonate","IUPAC Name":"Disodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate","Molecular Formula":"C22H14N4Na2O7S2","SMILES":"[Na+].[Na+].OC1=CC=C2C=CC=CC2=C1N=NC1=C(C=C(C=C1)N=NC1=CC=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2","InChIKey":"VVAVKBBTPWYADW-UHFFFAOYSA-L","Average Mass":556.47,"Monoisotopic Mass":556.00993}
{"CAS":"64506-49-6","Substance Name":"Sofalcone","IUPAC Name":"{5-[(3-Methylbut-2-en-1-yl)oxy]-2-(3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl)phenoxy}acetic acid","Molecular Formula":"C27H30O6","SMILES":"CC(C)=CCOC1=CC=C(C=CC(=O)C2=CC=C(OCC=C(C)C)C=C2OCC(O)=O)C=C1","InChI":"InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)","InChIKey":"GFWRVVCDTLRWPK-UHFFFAOYSA-N","Average Mass":450.531,"Monoisotopic Mass":450.20424}
{"CAS":"7647-14-5","Substance Name":"Sodium chloride","IUPAC Name":"Sodium chloride","Molecular Formula":"ClNa","SMILES":"[Na+].[Cl-]","InChI":"InChI=1S/ClH.Na/h1H;/q;+1/p-1","InChIKey":"FAPWRFPIFSIZLT-UHFFFAOYSA-M","Average Mass":58.44,"Monoisotopic Mass":57.95862}
{"CAS":"252920-94-8","Substance Name":"Solabegron","IUPAC Name":"3'-[(2-{[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino][1,1'-biphenyl]-3-carboxylic acid","Molecular Formula":"C23H23ClN2O3","SMILES":"O[C@@H](CNCCNC1=CC=CC(=C1)C1=CC(=CC=C1)C(O)=O)C1=CC(Cl)=CC=C1","InChI":"InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1","InChIKey":"LLDXOPKUNJTIRF-QFIPXVFZSA-N","Average Mass":410.9,"Monoisotopic Mass":410.13972}
{"CAS":"60-33-3","Substance Name":"Linoleic acid","IUPAC Name":"(9Z,12Z)-Octadeca-9,12-dienoic acid","Molecular Formula":"C18H32O2","SMILES":"CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-","InChIKey":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","Average Mass":280.452,"Monoisotopic Mass":280.24023}
{"CAS":"543-82-8","Substance Name":"2-Amino-6-methylheptane","IUPAC Name":"6-Methylheptan-2-amine","Molecular Formula":"C8H19N","SMILES":"CC(C)CCCC(C)N","InChI":"InChI=1/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3","InChIKey":"QNIVIMYXGGFTAK-UHFFFAOYSA-N","Average Mass":129.247,"Monoisotopic Mass":129.15175}
{"CAS":"103488-38-6","Substance Name":"Punigluconin","IUPAC Name":"(2R)-3-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid (incorrect configuration de\nfinition!)","Molecular Formula":"C34H26O23","SMILES":"O[C@@H]1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)O[C@H]1[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O","InChI":"InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)/t18-,27-,28+,29-/m1/s1","InChIKey":"KZEYIYXACMUTRM-WIMKJKQSSA-N","Average Mass":802.559,"Monoisotopic Mass":802.08649}
{"CAS":"142-92-7","Substance Name":"Hexyl acetate","IUPAC Name":"Hexyl acetate","Molecular Formula":"C8H16O2","SMILES":"CCCCCCOC(C)=O","InChI":"InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChIKey":"AOGQPLXWSUTHQB-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"308831-61-0","Substance Name":"Sufugolix","IUPAC Name":"N-[4-(5-{[Benzyl(methyl)amino]methyl}-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl]-N'-methoxyurea","Molecular Formula":"C36H31F2N5O4S","SMILES":"CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)CC2=CC=CC=C2)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=CC=C1","InChI":"InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)","InChIKey":"UCQSBGOFELXYIN-UHFFFAOYSA-N","Average Mass":667.73,"Monoisotopic Mass":667.20648}
{"CAS":"663910-41-6","Substance Name":"Pinotin A","Molecular Formula":"C31H29O14","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(=[OH+])C=C4OC(=CC2=C34)C2=CC(O)=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,34-39H,11H2,1-2H3/p+1/t23-,26-,27+,28-,31+/s2","InChIKey":"AVTUTJYTKKMVGB-MFJSLHEKNA-O","Average Mass":625.558,"Monoisotopic Mass":625.15518}
{"CAS":"15262-77-8","Substance Name":"Delmadinone","IUPAC Name":"6-Chloro-17-hydroxypregna-1,4,6-triene-3,20-dione","Molecular Formula":"C21H25ClO3","SMILES":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H25ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h4,7,10-11,14-16,25H,5-6,8-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1","InChIKey":"ZSAMZEYLGUEVJW-TTYLFXKOSA-N","Average Mass":360.88,"Monoisotopic Mass":360.14922}
{"CAS":"23887-41-4","Substance Name":"Cinepazet","IUPAC Name":"Ethyl {4-[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}acetate","Molecular Formula":"C20H28N2O6","SMILES":"CCOC(=O)CN1CCN(CC1)C(=O)\\C=C/C1=CC(OC)=C(OC)C(OC)=C1","InChI":"InChI=1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/b7-6-","InChIKey":"XDUOTWNXVDBCDY-SREVYHEPSA-N","Average Mass":392.452,"Monoisotopic Mass":392.19474}
{"CAS":"22781-23-3","Substance Name":"Bendiocarb","IUPAC Name":"2,2-Dimethyl-2H-1,3-benzodioxol-4-yl methylcarbamate","Molecular Formula":"C11H13NO4","SMILES":"CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2","InChI":"InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)","InChIKey":"XEGGRYVFLWGFHI-UHFFFAOYSA-N","Average Mass":223.228,"Monoisotopic Mass":223.08446}
{"CAS":"107000-34-0","Substance Name":"Zanoterone","IUPAC Name":"(1R,3aS,3bR,5aS,10aS,10bS,12aS)-1-Ethynyl-8-(methanesulfonyl)-10a,12a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol","Molecular Formula":"C23H32N2O3S","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC5=NN(C=C5C[C@]34C)S(C)(=O)=O)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1","InChIKey":"MHDDZDPNIDVLNK-ZGIWMXSJSA-N","Average Mass":416.58,"Monoisotopic Mass":416.21336}
{"CAS":"35115-60-7","Substance Name":"Teprotide","Molecular Formula":"C53H76N14O12","SMILES":"[H]NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN([H])C2=C1C=CC=C2)NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O","InChI":"InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1","InChIKey":"UUUHXMGGBIUAPW-CSCXCSGISA-N","Average Mass":1101.277,"Monoisotopic Mass":1100.57671}
{"CAS":"961-71-7","Substance Name":"Phenbenzamine","IUPAC Name":"N~1~-Benzyl-N~2~,N~2~-dimethyl-N~1~-phenylethane-1,2-diamine","Molecular Formula":"C17H22N2","SMILES":"CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3","InChIKey":"CHOBRHHOYQKCOU-UHFFFAOYSA-N","Average Mass":254.377,"Monoisotopic Mass":254.1783}
{"CAS":"14104-20-2","Substance Name":"Silver tetrafluoroborate","IUPAC Name":"Silver(1+) tetrafluoridoborate(1-)","Molecular Formula":"AgBF4","SMILES":"[Ag+].F[B-](F)(F)F","InChI":"InChI=1S/Ag.BF4/c;2-1(3,4)5/q+1;-1","InChIKey":"CCAVYRRHZLAMDJ-UHFFFAOYSA-N","Average Mass":194.67,"Monoisotopic Mass":193.90801}
{"CAS":"NOCAS_1045774","Substance Name":"Antrodioxolanone","Molecular Formula":"C29H32O9","SMILES":"COC1=CC(OC)=C(OC)C(C)=C1C#C[C@@]1(C)OC(=O)O[C@@]1(C)C#CC1=C(C)C(OC)=C(OC)C=C1OC","InChI":"InChI=1S/C29H32O9/c1-17-19(21(31-5)15-23(33-7)25(17)35-9)11-13-28(3)29(4,38-27(30)37-28)14-12-20-18(2)26(36-10)24(34-8)16-22(20)32-6/h15-16H,1-10H3/t28-,29+","InChIKey":"NJECTZSLZHQUFD-ISILISOKSA-N","Average Mass":524.566,"Monoisotopic Mass":524.20463}
{"CAS":"NOCAS_1336051","Substance Name":"Cornusiin E","Molecular Formula":"C82H58O52","SMILES":"OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(OC4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]4[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)O[C@@H]5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-74(115)21-7-34(89)52(100)35(90)8-21)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-123-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-65)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)134-75(116)22-9-36(91)53(101)37(92)10-22)17-122-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-66)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1","InChIKey":"DPFDPBNAIOIBJC-YLVKXZTISA-N","Average Mass":1875.314,"Monoisotopic Mass":1874.18941}
{"CAS":"907204-31-3","Substance Name":"Fluxapyroxad","IUPAC Name":"3-(Difluoromethyl)-1-methyl-N-(3',4',5'-trifluoro[1,1'-biphenyl]-2-yl)-1H-pyrazole-4-carboxamide","Molecular Formula":"C18H12F5N3O","SMILES":"CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F","InChI":"InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27)","InChIKey":"SXSGXWCSHSVPGB-UHFFFAOYSA-N","Average Mass":381.306,"Monoisotopic Mass":381.09005}
{"CAS":"16549-56-7","Substance Name":"Homprenorphine","Molecular Formula":"C28H37NO4","SMILES":"[H][C@]12OC3=C4C(CC[C@@]56C=C[C@@]1(OC)[C@]([H])([C@@H]5N(CC1CC1)CC[C@@]246)[C@](C)(O)CC)=CC=C3OC","InChI":"InChI=1S/C28H37NO4/c1-5-25(2,30)22-23-26-11-10-18-8-9-19(31-3)21-20(18)27(26,14-15-29(23)16-17-6-7-17)24(33-21)28(22,32-4)13-12-26/h8-9,12-13,17,22-24,30H,5-7,10-11,14-16H2,1-4H3/t22-,23+,24-,25-,26-,27+,28-/m1/s1","InChIKey":"MJHAYHSTDNSPCB-PSMAUXSJSA-N","Average Mass":451.607,"Monoisotopic Mass":451.27226}
{"CAS":"99-98-9","Substance Name":"N,N-Dimethyl-p-phenylenediamine","IUPAC Name":"N~1~,N~1~-Dimethylbenzene-1,4-diamine","Molecular Formula":"C8H12N2","SMILES":"CN(C)C1=CC=C(N)C=C1","InChI":"InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3","InChIKey":"BZORFPDSXLZWJF-UHFFFAOYSA-N","Average Mass":136.198,"Monoisotopic Mass":136.10005}
{"CAS":"10025-76-0","Substance Name":"Europium(III) chloride","IUPAC Name":"Europium(3+) trichloride","Molecular Formula":"Cl3Eu","SMILES":"Cl[Eu](Cl)Cl","InChI":"InChI=1S/3ClH.Eu/h3*1H;/q;;;+3/p-3","InChIKey":"NNMXSTWQJRPBJZ-UHFFFAOYSA-K","Average Mass":258.31,"Monoisotopic Mass":257.8278}
{"CAS":"629-20-9","Substance Name":"1,3,5,7-Cyclooctatetraene","IUPAC Name":"Cycloocta-1,3,5,7-tetraene","Molecular Formula":"C8H8","SMILES":"C1=C/C=C\\C=C/C=C\\1","InChI":"InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-","InChIKey":"KDUIUFJBNGTBMD-BONZMOEMSA-N","Average Mass":104.152,"Monoisotopic Mass":104.0626}
{"CAS":"107537-45-1","Substance Name":"Calyculin C","Molecular Formula":"C51H83N4O15P","SMILES":"[H][C@@]1(O[C@]2(C[C@@H](O)[C@H](C)[C@H](C\\C=C\\C3=COC(=N3)[C@@H](C)C[C@@H](C)NC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)O2)C(C)(C)[C@H]1OP(O)(O)=O)[C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\\C=C(/C)\\C(\\C)=C\\C=C\\C(\\C)=C/C#N)OC","InChI":"InChI=1S/C51H83N4O15P/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(66-14)46-47(70-71(62,63)64)50(9,10)51(69-46)26-40(57)35(7)41(68-51)20-16-19-37-27-67-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-65-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H2,62,63,64)/b17-15+,19-16+,29-21-,30-18+,31-23+/t32-,33+,34-,35+,36+,38+,39+,40-,41+,42+,43-,44+,45+,46-,47+,51-/m1/s1","InChIKey":"MDHVPFKPZGGNLB-KWKPKXEISA-N","Average Mass":1023.212,"Monoisotopic Mass":1022.55926}
{"CAS":"1663564-42-8","Substance Name":"3-Ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide","Molecular Formula":"C25H28N4OS","SMILES":"CCC1=C(NC2=C1C=C(C=C2)N=C=S)C(=O)NCCC1=CC=C(C=C1)N1CCCCC1","InChI":"InChI=1S/C25H28N4OS/c1-2-21-22-16-19(27-17-31)8-11-23(22)28-24(21)25(30)26-13-12-18-6-9-20(10-7-18)29-14-4-3-5-15-29/h6-11,16,28H,2-5,12-15H2,1H3,(H,26,30)","InChIKey":"YIYLMDVRSNXYOT-UHFFFAOYSA-N","Average Mass":432.59,"Monoisotopic Mass":432.19838}
{"CAS":"1180-25-2","Substance Name":"Testosterone glucuronide","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C25H36O8","SMILES":"[H][C@@]12CC[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1","InChIKey":"NIKZPECGCSUSBV-HMAFJQTKSA-N","Average Mass":464.555,"Monoisotopic Mass":464.24102}
{"CAS":"1948-56-7","Substance Name":"Dehydroalanine","IUPAC Name":"2-Aminoprop-2-enoic acid","Molecular Formula":"C3H5NO2","SMILES":"NC(=C)C(O)=O","InChI":"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)","InChIKey":"UQBOJOOOTLPNST-UHFFFAOYSA-N","Average Mass":87.078,"Monoisotopic Mass":87.03203}
{"CAS":"39015-77-5","Substance Name":"Caffeoylmalic acid","Molecular Formula":"C13H12O8","SMILES":"OC(=O)CC(OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O","InChI":"InChI=1/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+","InChIKey":"PMKQSEYPLQIEAY-DUXPYHPUNA-N","Average Mass":296.231,"Monoisotopic Mass":296.05322}
{"CAS":"39718-89-3","Substance Name":"(+/-)-Alminoprofen","IUPAC Name":"2-{4-[(2-Methylprop-2-en-1-yl)amino]phenyl}propanoic acid","Molecular Formula":"C13H17NO2","SMILES":"CC(C(O)=O)C1=CC=C(NCC(C)=C)C=C1","InChI":"InChI=1/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)","InChIKey":"FPHLBGOJWPEVME-UHFFFAOYSA-N","Average Mass":219.284,"Monoisotopic Mass":219.12593}
{"CAS":"502-99-8","Substance Name":"3,7-Dimethylocta-1,3,7-triene","IUPAC Name":"3,7-Dimethylocta-1,3,7-triene","Molecular Formula":"C10H16","SMILES":"CC(=C)CCC=C(C)C=C","InChI":"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3","InChIKey":"XJPBRODHZKDRCB-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"64224-21-1","Substance Name":"Oltipraz","IUPAC Name":"4-Methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione","Molecular Formula":"C8H6N2S3","SMILES":"CC1=C(SSC1=S)C1=CN=CC=N1","InChI":"InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3","InChIKey":"CKNAQFVBEHDJQV-UHFFFAOYSA-N","Average Mass":226.33,"Monoisotopic Mass":225.96931}
{"CAS":"115976-91-5","Substance Name":"Philanthotoxin","IUPAC Name":"N-[4-({3-[(3-Aminopropyl)amino]propyl}amino)butyl]-Nalpha-butanoyl-L-tyrosinamide","Molecular Formula":"C23H41N5O3","SMILES":"CCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCCCCNCCCNCCCN","InChI":"InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1","InChIKey":"VRQNABCCOFCGJL-NRFANRHFSA-N","Average Mass":435.613,"Monoisotopic Mass":435.32094}
{"CAS":"39131-41-4","Substance Name":"3-Hydroxymorphinan","Molecular Formula":"C16H21NO","SMILES":"[H][C@@]12CC3=CC=C(O)C=C3[C@]3(CCCC[C@@]13[H])CCN2","InChI":"InChI=1/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/s2","InChIKey":"IYNWSQDZXMGGGI-MXEFARESNA-N","Average Mass":243.35,"Monoisotopic Mass":243.16231}
{"CAS":"1164-99-4","Substance Name":"4-Chloro-19-nortestosterone acetate","IUPAC Name":"4-Chloro-3-oxoestr-4-en-17beta-yl acetate","Molecular Formula":"C20H27ClO3","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(Cl)C(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)OC(C)=O","InChI":"InChI=1S/C20H27ClO3/c1-11(22)24-18-8-6-16-14-3-4-15-12(5-7-17(23)19(15)21)13(14)9-10-20(16,18)2/h12-14,16,18H,3-10H2,1-2H3/t12-,13-,14-,16+,18+,20+/m1/s1","InChIKey":"FNMAFGQVNCRKGS-JZQWUOKRSA-N","Average Mass":350.88,"Monoisotopic Mass":350.16487}
{"CAS":"2889-31-8","Substance Name":"2-Hydroxypentanedioic acid","IUPAC Name":"2-Hydroxypentanedioic acid","Molecular Formula":"C5H8O5","SMILES":"OC(CCC(O)=O)C(O)=O","InChI":"InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)","InChIKey":"HWXBTNAVRSUOJR-UHFFFAOYSA-N","Average Mass":148.114,"Monoisotopic Mass":148.03717}
{"CAS":"7721-01-9","Substance Name":"Tantalum chloride (TaCl5)","IUPAC Name":"Tantalum(5+) pentachloride","Molecular Formula":"Cl5Ta","SMILES":"Cl[Ta](Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/5ClH.Ta/h5*1H;/q;;;;;+5/p-5","InChIKey":"OEIMLTQPLAGXMX-UHFFFAOYSA-I","Average Mass":358.2,"Monoisotopic Mass":355.79226}
{"CAS":"12004-76-1","Substance Name":"Aluminum, compd. with tantalum (3:1)","IUPAC Name":"Aluminium--tantalum (3/1)","Molecular Formula":"Al3Ta","SMILES":"[AlH3].[AlH3].[AlH3].[Ta]","InChI":"InChI=1S/3Al.Ta.9H","InChIKey":"AIFKTDRMAUQMJM-UHFFFAOYSA-N","Average Mass":261.8925,"Monoisotopic Mass":261.89262}
{"CAS":"NOCAS_861107","Substance Name":"9‐[(1‐Ethoxy‐1‐oxo‐4‐phenylbutan‐2‐yl)amino]‐10‐ oxo‐octahydro‐1H‐pyridazino[1,2‐a][1,2]diazepine‐1‐ carboxylic acid","IUPAC Name":"9-[(1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid","Molecular Formula":"C22H31N3O5","SMILES":"CCOC(=O)C(CCC1=CC=CC=C1)NC1CCCN2CCCC(N2C1=O)C(O)=O","InChI":"InChI=1/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)","InChIKey":"HHHKFGXWKKUNCY-UHFFFAOYSA-N","Average Mass":417.506,"Monoisotopic Mass":417.22637}
{"CAS":"77614-16-5","Substance Name":"Dermorphin","IUPAC Name":"L-Tyrosyl-D-alanyl-L-phenylalanylglycyl-L-tyrosyl-L-prolyl-L-serinamide","Molecular Formula":"C40H50N8O10","SMILES":"C[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O","InChI":"InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1","InChIKey":"FHZPGIUBXYVUOY-VWGYHWLBSA-N","Average Mass":802.886,"Monoisotopic Mass":802.36499}
{"CAS":"14188-81-9","Substance Name":"N,N-Diethyl-2-[[4-(1-methylethoxy)phenyl]methyl]-5-nitro-1H-benzimidazole-1-ethanamine","IUPAC Name":"N,N-Diethyl-2-[5-nitro-2-({4-[(propan-2-yl)oxy]phenyl}methyl)-1H-benzimidazol-1-yl]ethan-1-amine","Molecular Formula":"C23H30N4O3","SMILES":"CCN(CC)CCN1C(CC2=CC=C(OC(C)C)C=C2)=NC2=CC(=CC=C12)N(=O)=O","InChI":"InChI=1S/C23H30N4O3/c1-5-25(6-2)13-14-26-22-12-9-19(27(28)29)16-21(22)24-23(26)15-18-7-10-20(11-8-18)30-17(3)4/h7-12,16-17H,5-6,13-15H2,1-4H3","InChIKey":"OIOQREYBGDAYGT-UHFFFAOYSA-N","Average Mass":410.518,"Monoisotopic Mass":410.23179}
{"CAS":"187164-19-8","Substance Name":"Luliconazole","IUPAC Name":"(2E)-[(4R)-4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene](1H-imidazol-1-yl)acetonitrile","Molecular Formula":"C14H9Cl2N3S2","SMILES":"ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\\C(S1)=C(\\C#N)N1C=CN=C1","InChI":"InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1","InChIKey":"YTAOBBFIOAEMLL-REQDGWNSSA-N","Average Mass":354.27,"Monoisotopic Mass":352.9615}
{"CAS":"176977-56-3","Substance Name":"4-(6-Methoxy-2-(4-methoxyphenyl)benzofuran-3-carbonyl)benzonitrile","Molecular Formula":"C24H17NO4","SMILES":"COC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(C=C2)C#N)C2=CC=C(OC)C=C2O1","InChI":"InChI=1S/C24H17NO4/c1-27-18-9-7-17(8-10-18)24-22(20-12-11-19(28-2)13-21(20)29-24)23(26)16-5-3-15(14-25)4-6-16/h3-13H,1-2H3","InChIKey":"RYNSGDFWBJWWSZ-UHFFFAOYSA-N","Average Mass":383.403,"Monoisotopic Mass":383.11576}
{"CAS":"127-29-7","Substance Name":"Pseudoaconitine","IUPAC Name":"8-(Acetyloxy)-20-ethyl-3alpha,13-dihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14beta-yl 3,4-dimethoxybenzoate","Molecular Formula":"C36H51NO12","SMILES":"[H][C@@]12C[C@@]3(O)[C@H](OC(=O)C4=CC(OC)=C(OC)C=C4)[C@]1([H])[C@@](C[C@@H]3OC)(OC(C)=O)[C@H]1[C@H](OC)[C@@]3([H])[C@]22[C@@H]1N(CC)C[C@]3(COC)[C@H](O)C[C@@H]2OC","InChI":"InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36+/m1/s1","InChIKey":"YVPYMQHYESYLIR-HZKWNRCISA-N","Average Mass":689.799,"Monoisotopic Mass":689.34113}
{"CAS":"731-27-1","Substance Name":"Tolylfluanid","IUPAC Name":"N-{[Dichloro(fluoro)methyl]sulfanyl}-N',N'-dimethyl-N-(4-methylphenyl)sulfuric diamide","Molecular Formula":"C10H13Cl2FN2O2S2","SMILES":"CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=C(C)C=C1","InChI":"InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3","InChIKey":"HYVWIQDYBVKITD-UHFFFAOYSA-N","Average Mass":347.24,"Monoisotopic Mass":345.97795}
{"CAS":"107-02-8","Substance Name":"Acrolein","IUPAC Name":"Prop-2-enal","Molecular Formula":"C3H4O","SMILES":"C=CC=O","InChI":"InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2","InChIKey":"HGINCPLSRVDWNT-UHFFFAOYSA-N","Average Mass":56.064,"Monoisotopic Mass":56.02622}
{"CAS":"523-80-8","Substance Name":"5-Allyl-4,7-dimethoxy-1,3-benzodioxole","IUPAC Name":"4,7-Dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxole","Molecular Formula":"C12H14O4","SMILES":"COC1=CC(CC=C)=C(OC)C2=C1OCO2","InChI":"InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3","InChIKey":"QQRSPHJOOXUALR-UHFFFAOYSA-N","Average Mass":222.24,"Monoisotopic Mass":222.08921}
{"CAS":"1090-65-9","Substance Name":"Alpinetin","IUPAC Name":"7-Hydroxy-5-methoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C16H14O4","SMILES":"COC1=C2C(=O)CC(OC2=CC(O)=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3","InChIKey":"QQQCWVDPMPFUGF-UHFFFAOYSA-N","Average Mass":270.284,"Monoisotopic Mass":270.08921}
{"CAS":"80125-14-0","Substance Name":"Remoxipride","IUPAC Name":"3-Bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide","Molecular Formula":"C16H23BrN2O3","SMILES":"CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC","InChI":"InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1","InChIKey":"GUJRSXAPGDDABA-NSHDSACASA-N","Average Mass":371.275,"Monoisotopic Mass":370.08921}
{"CAS":"4894-61-5","Substance Name":"2-Butene, 1-chloro-, (2E)-","IUPAC Name":"(2E)-1-Chlorobut-2-ene","Molecular Formula":"C4H7Cl","SMILES":"C\\C=C\\CCl","InChI":"InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+","InChIKey":"YTKRILODNOEEPX-NSCUHMNNSA-N","Average Mass":90.55,"Monoisotopic Mass":90.02363}
{"CAS":"NOCAS_863239","Substance Name":"11,12-Dihydroxyabieta-8(14),9(11),12-trien-20-oic acid","IUPAC Name":"11,12-Dihydroxyabieta-8(14),9(11),12-trien-20-oic acid","Molecular Formula":"C20H28O4","SMILES":"CC(C)C1=C(O)C(O)=C2C(CCC3C(C)(C)CCCC23C(O)=O)=C1","InChI":"InChI=1/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)","InChIKey":"QRYRORQUOLYVBU-UHFFFAOYSA-N","Average Mass":332.44,"Monoisotopic Mass":332.19876}
{"CAS":"496972-30-6","Substance Name":"N,N,N-Trimethyl-2-[[4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoyl]oxy]ethanaminium","IUPAC Name":"N,N,N-Trimethyl-2-({4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoyl}oxy)ethan-1-aminium","Molecular Formula":"C14H17F3N3O2","SMILES":"C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)C1(N=N1)C(F)(F)F","InChI":"InChI=1S/C14H17F3N3O2/c1-20(2,3)8-9-22-12(21)10-4-6-11(7-5-10)13(18-19-13)14(15,16)17/h4-7H,8-9H2,1-3H3/q+1","InChIKey":"IQGNIBHYFCIEEE-UHFFFAOYSA-N","Average Mass":316.304,"Monoisotopic Mass":316.12674}
{"CAS":"112-86-7","Substance Name":"Erucic acid","IUPAC Name":"(13Z)-Docos-13-enoic acid","Molecular Formula":"C22H42O2","SMILES":"CCCCCCCC\\C=C/CCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-","InChIKey":"DPUOLQHDNGRHBS-KTKRTIGZSA-N","Average Mass":338.576,"Monoisotopic Mass":338.31848}
{"CAS":"3049-71-6","Substance Name":"C.I. Pigment Red 178","IUPAC Name":"2,9-Bis[4-(phenyldiazenyl)phenyl]isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone","Molecular Formula":"C48H26N6O4","SMILES":"O=C1N(C2=CC=C(C=C2)N=NC2=CC=CC=C2)C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC=C(C=C6)N=NC6=CC=CC=C6)C(=O)C6=CC=C(C7=CC=C1C2=C37)C4=C56","InChI":"InChI=1S/C48H26N6O4/c55-45-37-23-19-33-35-21-25-39-44-40(48(58)54(47(39)57)32-17-13-30(14-18-32)52-50-28-9-5-2-6-10-28)26-22-36(42(35)44)34-20-24-38(43(37)41(33)34)46(56)53(45)31-15-11-29(12-16-31)51-49-27-7-3-1-4-8-27/h1-26H","InChIKey":"PXUJYZVHENREBB-UHFFFAOYSA-N","Average Mass":750.774,"Monoisotopic Mass":750.20155}
{"CAS":"475479-34-6","Substance Name":"Aleglitazar","IUPAC Name":"(2S)-2-Methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid","Molecular Formula":"C24H23NO5S","SMILES":"CO[C@@H](CC1=C2SC=CC2=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O","InChI":"InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1","InChIKey":"DAYKLWSKQJBGCS-NRFANRHFSA-N","Average Mass":437.51,"Monoisotopic Mass":437.12969}
{"CAS":"36930-63-9","Substance Name":"1,5-I-Aedans","IUPAC Name":"5-{[2-(2-Iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid","Molecular Formula":"C14H15IN2O4S","SMILES":"OS(=O)(=O)C1=CC=CC2=C1C=CC=C2NCCNC(=O)CI","InChI":"InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)","InChIKey":"ZMERMCRYYFRELX-UHFFFAOYSA-N","Average Mass":434.25,"Monoisotopic Mass":433.97972}
{"CAS":"123-94-4","Substance Name":"Glycerol 1-monostearate","IUPAC Name":"2,3-Dihydroxypropyl octadecanoate","Molecular Formula":"C21H42O4","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO","InChI":"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3","InChIKey":"VBICKXHEKHSIBG-UHFFFAOYSA-N","Average Mass":358.563,"Monoisotopic Mass":358.30831}
{"CAS":"551-15-5","Substance Name":"Liquiritoside","IUPAC Name":"4-[(2S)-7-Hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl beta-D-glucopyranoside","Molecular Formula":"C21H22O9","SMILES":"OC[C@H]1O[C@@H](OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1","InChIKey":"DEMKZLAVQYISIA-ZRWXNEIDSA-N","Average Mass":418.398,"Monoisotopic Mass":418.12638}
{"CAS":"59-87-0","Substance Name":"Nitrofurazone","IUPAC Name":"2-[(5-Nitrofuran-2-yl)methylidene]hydrazine-1-carboxamide","Molecular Formula":"C6H6N4O4","SMILES":"NC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O","InChI":"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)","InChIKey":"IAIWVQXQOWNYOU-UHFFFAOYSA-N","Average Mass":198.138,"Monoisotopic Mass":198.0389}
{"CAS":"NOCAS_1031605","Substance Name":"Isoglobotriosylceramide","Molecular Formula":"C38H69NO18","SMILES":"CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O","InChI":"InChI=1S/C38H69NO18/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(44)22(39-21(2)43)20-52-36-32(50)30(48)34(26(19-42)55-36)56-38-33(51)35(28(46)25(18-41)54-38)57-37-31(49)29(47)27(45)24(17-40)53-37/h15-16,22-38,40-42,44-51H,3-14,17-20H2,1-2H3,(H,39,43)/b16-15+/t22-,23+,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-/m0/s1","InChIKey":"DXXSRTXAOPBLSG-HQKKTFEGSA-N","Average Mass":827.959,"Monoisotopic Mass":827.45146}
{"CAS":"25714-71-0","Substance Name":"Butanal, 4-hydroxy-","IUPAC Name":"4-Hydroxybutanal","Molecular Formula":"C4H8O2","SMILES":"OCCCC=O","InChI":"InChI=1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2","InChIKey":"PIAOXUVIBAKVSP-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"85-32-5","Substance Name":"5'-Guanylic acid","IUPAC Name":"5'-Guanylic acid","Molecular Formula":"C10H14N5O8P","SMILES":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","InChI":"InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","InChIKey":"RQFCJASXJCIDSX-UUOKFMHZSA-N","Average Mass":363.223,"Monoisotopic Mass":363.058}
{"CAS":"547-63-7","Substance Name":"Propanoic acid, 2-methyl-, methyl ester","IUPAC Name":"Methyl 2-methylpropanoate","Molecular Formula":"C5H10O2","SMILES":"COC(=O)C(C)C","InChI":"InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3","InChIKey":"BHIWKHZACMWKOJ-UHFFFAOYSA-N","Average Mass":102.133,"Monoisotopic Mass":102.06808}
{"CAS":"7617-64-3","Substance Name":"Bis(2-bromoethyl)sulfide","IUPAC Name":"1-Bromo-2-[(2-bromoethyl)sulfanyl]ethane","Molecular Formula":"C4H8Br2S","SMILES":"BrCCSCCBr","InChI":"InChI=1S/C4H8Br2S/c5-1-3-7-4-2-6/h1-4H2","InChIKey":"YYWACUFAVLSCPF-UHFFFAOYSA-N","Average Mass":247.98,"Monoisotopic Mass":245.87135}
{"CAS":"NOCAS_1045376","Substance Name":"Anthocyanone A","Molecular Formula":"C14H16O10","SMILES":"OC[C@H]1O[C@@H](OC(=O)\\C=C2/C(O)=CC(O)=CC2=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1/C14H16O10/c15-4-9-11(20)12(21)13(22)14(23-9)24-10(19)3-6-7(17)1-5(16)2-8(6)18/h1-3,9,11-17,20-22H,4H2/b6-3+/t9-,11-,12+,13-,14+/s2","InChIKey":"VOWKJMFKRCLSJJ-YRRNSECWNA-N","Average Mass":344.272,"Monoisotopic Mass":344.07435}
{"CAS":"104-28-9","Substance Name":"Cinoxate","IUPAC Name":"2-Ethoxyethyl 3-(4-methoxyphenyl)prop-2-enoate","Molecular Formula":"C14H18O4","SMILES":"CCOCCOC(=O)C=CC1=CC=C(OC)C=C1","InChI":"InChI=1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3","InChIKey":"CMDKPGRTAQVGFQ-UHFFFAOYSA-N","Average Mass":250.294,"Monoisotopic Mass":250.12051}
{"CAS":"1226-22-8","Substance Name":"Garbanzol","IUPAC Name":"(2R,3R)-3,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O5","SMILES":"O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1","InChIKey":"VRTGGIJPIYOHGT-LSDHHAIUSA-N","Average Mass":272.256,"Monoisotopic Mass":272.06847}
{"CAS":"79704-88-4","Substance Name":"alpha-Methylfentanyl","IUPAC Name":"N-Phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]propanamide","Molecular Formula":"C23H30N2O","SMILES":"CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3","InChIKey":"NGTVDHYUFBKWID-UHFFFAOYSA-N","Average Mass":350.506,"Monoisotopic Mass":350.23581}
{"CAS":"21187-98-4","Substance Name":"Gliclazide","IUPAC Name":"N-[(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)carbamoyl]-4-methylbenzene-1-sulfonamide","Molecular Formula":"C15H21N3O3S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1","InChI":"InChI=1/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)","InChIKey":"BOVGTQGAOIONJV-UHFFFAOYSA-N","Average Mass":323.41,"Monoisotopic Mass":323.13036}
{"CAS":"111-49-9","Substance Name":"Hexamethyleneimine","IUPAC Name":"Azepane","Molecular Formula":"C6H13N","SMILES":"C1CCCNCC1","InChI":"InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2","InChIKey":"ZSIQJIWKELUFRJ-UHFFFAOYSA-N","Average Mass":99.177,"Monoisotopic Mass":99.1048}
{"CAS":"537-01-9","Substance Name":"Cerium carbonate","IUPAC Name":"Cerium(3+) carbonate (2/3)","Molecular Formula":"C3Ce2O9","SMILES":"[Ce+3].[Ce+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O","InChI":"InChI=1S/3CH2O3.2Ce/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6","InChIKey":"GHLITDDQOMIBFS-UHFFFAOYSA-H","Average Mass":460.256,"Monoisotopic Mass":459.76511}
{"CAS":"86-57-7","Substance Name":"1-Nitronaphthalene","IUPAC Name":"1-Nitronaphthalene","Molecular Formula":"C10H7NO2","SMILES":"[O-][N+](=O)C1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H","InChIKey":"RJKGJBPXVHTNJL-UHFFFAOYSA-N","Average Mass":173.171,"Monoisotopic Mass":173.04768}
{"CAS":"1031-47-6","Substance Name":"Triamiphos","IUPAC Name":"P-(5-Amino-3-phenyl-1H-1,2,4-triazol-1-yl)-N,N,N',N'-tetramethylphosphonic diamide","Molecular Formula":"C12H19N6OP","SMILES":"CN(C)P(=O)(N(C)C)N1N=C(N=C1N)C1=CC=CC=C1","InChI":"InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)","InChIKey":"BABJTMNVJXLAEX-UHFFFAOYSA-N","Average Mass":294.299,"Monoisotopic Mass":294.1358}
{"CAS":"NOCAS_1337654","Substance Name":"Gedrite"}
{"CAS":"34580-13-7","Substance Name":"Ketotifen"}
{"CAS":"9003-28-5","Substance Name":"Polybutylene"}
{"CAS":"144191-88-8","Substance Name":"Tetracyclo[8.2.0.02,5.06,9]dodeca-1,5,9-triene-3,4,7,8,11,12-hexone","IUPAC Name":"Tetracyclo[8.2.0.0~2,5~.0~6,9~]dodeca-1,5,9-triene-3,4,7,8,11,12-hexone","Molecular Formula":"C12O6","SMILES":"O=C1C(=O)C2=C1C1=C(C(=O)C1=O)C1=C2C(=O)C1=O","InChI":"InChI=1S/C12O6/c13-7-1-2(8(7)14)4-6(12(18)11(4)17)5-3(1)9(15)10(5)16","InChIKey":"QRXXJVVGRWBSJV-UHFFFAOYSA-N","Average Mass":240.126,"Monoisotopic Mass":239.96949}
{"CAS":"7412-67-1","Substance Name":"NEOPENTYLLITHIUM","IUPAC Name":"Lithium 2,2-dimethylpropan-1-ide","Molecular Formula":"C5H11Li","SMILES":"[Li+].CC(C)(C)[CH2-]","InChI":"InChI=1S/C5H11.Li/c1-5(2,3)4;/h1H2,2-4H3;/q-1;+1","InChIKey":"SEBHPTSRINATMP-UHFFFAOYSA-N","Average Mass":78.08,"Monoisotopic Mass":78.10208}
{"CAS":"77-22-5","Substance Name":"Caramiphen","IUPAC Name":"2-(Diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate","Molecular Formula":"C18H27NO2","SMILES":"CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3","InChIKey":"OFAIGZWCDGNZGT-UHFFFAOYSA-N","Average Mass":289.419,"Monoisotopic Mass":289.20418}
{"CAS":"19147-16-1","Substance Name":"Potassium adipate","IUPAC Name":"Dipotassium hexanedioate","Molecular Formula":"C6H8K2O4","SMILES":"[K+].[K+].[O-]C(=O)CCCCC([O-])=O","InChI":"InChI=1S/C6H10O4.2K/c7-5(8)3-1-2-4-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);;/q;2*+1/p-2","InChIKey":"GCHCGDFZHOEXMP-UHFFFAOYSA-L","Average Mass":222.323,"Monoisotopic Mass":221.96967}
{"CAS":"467-36-7","Substance Name":"Thialbarbital","IUPAC Name":"5-(Cyclohex-2-en-1-yl)-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione","Molecular Formula":"C13H16N2O2S","SMILES":"C=CCC1(C2CCCC=C2)C(=O)NC(=S)NC1=O","InChI":"InChI=1/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)","InChIKey":"PXLVRFQEBVNJOH-UHFFFAOYSA-N","Average Mass":264.34,"Monoisotopic Mass":264.09325}
{"CAS":"453-13-4","Substance Name":"2-Propanol, 1,3-difluoro-","IUPAC Name":"1,3-Difluoropropan-2-ol","Molecular Formula":"C3H6F2O","SMILES":"OC(CF)CF","InChI":"InChI=1S/C3H6F2O/c4-1-3(6)2-5/h3,6H,1-2H2","InChIKey":"PVDLUGWWIOGCNH-UHFFFAOYSA-N","Average Mass":96.077,"Monoisotopic Mass":96.03867}
{"CAS":"10294-29-8","Substance Name":"Gold(I) chloride","IUPAC Name":"Gold(1+) chloride","Molecular Formula":"AuCl","SMILES":"Cl[Au]","InChI":"InChI=1S/Au.ClH/h;1H/q+1;/p-1","InChIKey":"FDWREHZXQUYJFJ-UHFFFAOYSA-M","Average Mass":232.42,"Monoisotopic Mass":231.93542}
{"CAS":"26305-03-3","Substance Name":"Pepstatin","IUPAC Name":"N-(3-Methylbutanoyl)-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]amino}-1-oxopropan-2-yl]amino}-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide","Molecular Formula":"C34H63N5O9","SMILES":"CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O","InChI":"InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1","InChIKey":"FAXGPCHRFPCXOO-LXTPJMTPSA-N","Average Mass":685.904,"Monoisotopic Mass":685.46258}
{"CAS":"571-36-8","Substance Name":"Androst-5-ene-3,17-dione","IUPAC Name":"Androst-5-ene-3,17-dione","Molecular Formula":"C19H26O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C","InChI":"InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/s2","InChIKey":"SQGZFRITSMYKRH-VTJZKLMFNA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"54397-84-1","Substance Name":"12-Hydroxyheptadeca-5,8,10-trienoic acid","IUPAC Name":"12-Hydroxyheptadeca-5,8,10-trienoic acid","Molecular Formula":"C17H28O3","SMILES":"CCCCCC(O)C=CC=CCC=CCCCC(O)=O","InChI":"InChI=1/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)","InChIKey":"KUKJHGXXZWHSBG-UHFFFAOYSA-N","Average Mass":280.408,"Monoisotopic Mass":280.20385}
{"CAS":"547-58-0","Substance Name":"C.I. Acid Orange 52","IUPAC Name":"Sodium 4-{[4-(dimethylamino)phenyl]diazenyl}benzene-1-sulfonate","Molecular Formula":"C14H14N3NaO3S","SMILES":"[Na+].CN(C)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1","InChIKey":"STZCRXQWRGQSJD-UHFFFAOYSA-M","Average Mass":327.33,"Monoisotopic Mass":327.06536}
{"CAS":"10448-97-2","Substance Name":"7alpha-Methylestradiol","Molecular Formula":"C19H26O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C19H26O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h3-4,10-11,15-18,20-21H,5-9H2,1-2H3/t11-,15-,16+,17+,18-,19+/m1/s1","InChIKey":"DXWWYJWUFULMAP-JZHXJEGVSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"9002-88-4","Substance Name":"Polyethylene AS low Mol.Wt."}
{"CAS":"111-90-0","Substance Name":"2-(2-Ethoxyethoxy)ethanol","IUPAC Name":"2-(2-Ethoxyethoxy)ethan-1-ol","Molecular Formula":"C6H14O3","SMILES":"CCOCCOCCO","InChI":"InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3","InChIKey":"XXJWXESWEXIICW-UHFFFAOYSA-N","Average Mass":134.175,"Monoisotopic Mass":134.09429}
{"CAS":"1048973-47-2","Substance Name":"Benzoic acid, (2Z)-2-(1-hexyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide","Molecular Formula":"C21H23N3O2","SMILES":"CCCCCCN1C(=O)\\C(=N/NC(=O)C2=CC=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C21H23N3O2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(21(24)26)22-23-20(25)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,23,25)/b22-19-","InChIKey":"ZGQHMZCITJHYOW-QOCHGBHMSA-N","Average Mass":349.434,"Monoisotopic Mass":349.17903}
{"CAS":"143782-20-1","Substance Name":"4-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile","IUPAC Name":"4-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile","Molecular Formula":"C13H10F3N3O2","SMILES":"CC1(C)NC(=O)N(C1=O)C1=CC=C(C#N)C(=C1)C(F)(F)F","InChI":"InChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21)","InChIKey":"CYCKLVAQENOQPG-UHFFFAOYSA-N","Average Mass":297.237,"Monoisotopic Mass":297.07251}
{"CAS":"154-41-6","Substance Name":"alpha-(1-Aminoethyl)benzyl alcohol hydrochloride","IUPAC Name":"(1S,2R)-2-Amino-1-phenylpropan-1-ol--hydrogen chloride (1/1)","Molecular Formula":"C9H14ClNO","SMILES":"Cl.C[C@@H](N)[C@@H](O)C1=CC=CC=C1","InChI":"InChI=1/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9-;/s2","InChIKey":"DYWNLSQWJMTVGJ-PRCZDLBKSA-N","Average Mass":187.67,"Monoisotopic Mass":187.07639}
{"CAS":"25775-90-0","Substance Name":"Zucapsaicin","IUPAC Name":"(6Z)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide","Molecular Formula":"C18H27NO3","SMILES":"COC1=C(O)C=CC(CNC(=O)CCCC\\C=C/C(C)C)=C1","InChI":"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-","InChIKey":"YKPUWZUDDOIDPM-VURMDHGXSA-N","Average Mass":305.418,"Monoisotopic Mass":305.19909}
{"CAS":"99200-09-6","Substance Name":"Nebivolol","IUPAC Name":"2,2'-Azanediylbis[1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol]","Molecular Formula":"C22H25F2NO4","SMILES":"OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=CC(F)=CC=C2O1","InChI":"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2","InChIKey":"KOHIRBRYDXPAMZ-UHFFFAOYSA-N","Average Mass":405.442,"Monoisotopic Mass":405.17516}
{"CAS":"13422-51-0","Substance Name":"Hydroxocobalamin","IUPAC Name":"[5-(5,6-Dimethyl-1H-benzimidazol-1-yl-kappaN~3~)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,\n23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogenato(2-) phosphate](hydroxido)cobalt\n (non-preferred name)","Molecular Formula":"C62H89CoN13O15P","SMILES":"[OH-].[Co+3].CC(CNC(=O)CCC1(C)C(CC(N)=O)C2[N-]C1=C(C)C1=N\\C(=C/C3=N/C(=C(C)\\C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)/C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)N1C=NC2=CC(C)=C(C)C=C12","InChI":"InChI=1/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3","InChIKey":"YOZNUFWCRFCGIH-UHFFFAOYNA-K","Average Mass":1346.377,"Monoisotopic Mass":1345.56706}
{"CAS":"57-14-7","Substance Name":"1,1-Dimethylhydrazine","IUPAC Name":"1,1-Dimethylhydrazine","Molecular Formula":"C2H8N2","SMILES":"CN(C)N","InChI":"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3","InChIKey":"RHUYHJGZWVXEHW-UHFFFAOYSA-N","Average Mass":60.1,"Monoisotopic Mass":60.06875}
{"CAS":"7188-38-7","Substance Name":"tert-Butyl isocyanide","IUPAC Name":"2-Isocyano-2-methylpropane","Molecular Formula":"C5H9N","SMILES":"CC(C)(C)[N+]#[C-]","InChI":"InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3","InChIKey":"FAGLEPBREOXSAC-UHFFFAOYSA-N","Average Mass":83.134,"Monoisotopic Mass":83.0735}
{"CAS":"1113-60-6","Substance Name":"Hydroxypyruvic acid","IUPAC Name":"3-Hydroxy-2-oxopropanoic acid","Molecular Formula":"C3H4O4","SMILES":"OCC(=O)C(O)=O","InChI":"InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)","InChIKey":"HHDDCCUIIUWNGJ-UHFFFAOYSA-N","Average Mass":104.061,"Monoisotopic Mass":104.01096}
{"CAS":"148-24-3","Substance Name":"8-Hydroxyquinoline","IUPAC Name":"Quinolin-8-ol","Molecular Formula":"C9H7NO","SMILES":"OC1=CC=CC2=CC=CN=C12","InChI":"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","InChIKey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","Average Mass":145.161,"Monoisotopic Mass":145.05276}
{"CAS":"12260-55-8","Substance Name":"Germanium telluride (GeTe2)","IUPAC Name":"Germaneditellone","Molecular Formula":"GeTe2","SMILES":"[Te]=[Ge]=[Te]","InChI":"InChI=1S/GeTe2/c2-1-3","InChIKey":"GPMBECJIPQBCKI-UHFFFAOYSA-N","Average Mass":327.83,"Monoisotopic Mass":333.73362}
{"CAS":"64896-28-2","Substance Name":"(S,S)-Chiraphos","IUPAC Name":"[(2S,3S)-Butane-2,3-diyl]bis(diphenylphosphane)","Molecular Formula":"C28H28P2","SMILES":"C[C@@H]([C@H](C)P(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C28H28P2/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-24H,1-2H3/t23-,24-/m0/s1","InChIKey":"FWXAUDSWDBGCMN-ZEQRLZLVSA-N","Average Mass":426.48,"Monoisotopic Mass":426.16663}
{"CAS":"589-38-8","Substance Name":"3-Hexanone","IUPAC Name":"Hexan-3-one","Molecular Formula":"C6H12O","SMILES":"CCCC(=O)CC","InChI":"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3","InChIKey":"PFCHFHIRKBAQGU-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"84-86-6","Substance Name":"4-Amino-1-naphthalenesulfonic acid","IUPAC Name":"4-Aminonaphthalene-1-sulfonic acid","Molecular Formula":"C10H9NO3S","SMILES":"NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O","InChI":"InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)","InChIKey":"NRZRRZAVMCAKEP-UHFFFAOYSA-N","Average Mass":223.25,"Monoisotopic Mass":223.03031}
{"CAS":"4418-61-5","Substance Name":"Tetrazol-5-ylamine","IUPAC Name":"1H-Tetrazol-5-amine","Molecular Formula":"CH3N5","SMILES":"NC1=NN=NN1","InChI":"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)","InChIKey":"ULRPISSMEBPJLN-UHFFFAOYSA-N","Average Mass":85.07,"Monoisotopic Mass":85.03884}
{"CAS":"NOCAS_1032713","Substance Name":"Jiadifenolide","Molecular Formula":"C15H18O7","SMILES":"[H][C@]12C[C@@]34[C@H](C)CC[C@@]3(OC(=O)[C@@]4(O)O1)[C@]1(C)COC(=O)[C@]21O","InChI":"InChI=1S/C15H18O7/c1-7-3-4-13-11(2)6-20-9(16)14(11,18)8-5-12(7,13)15(19,21-8)10(17)22-13/h7-8,18-19H,3-6H2,1-2H3/t7-,8-,11+,12-,13-,14-,15-/m1/s1","InChIKey":"YUHGKFNPDNMLHL-VNSIYCHCSA-N","Average Mass":310.302,"Monoisotopic Mass":310.10525}
{"CAS":"6273-83-2","Substance Name":"1-(2-Phenylethyl)pyrrolidine","Molecular Formula":"C12H17N","SMILES":"C(CC1=CC=CC=C1)N1CCCC1","InChI":"InChI=1S/C12H17N/c1-2-6-12(7-3-1)8-11-13-9-4-5-10-13/h1-3,6-7H,4-5,8-11H2","InChIKey":"KLUCWWVQVUXBSE-UHFFFAOYSA-N","Average Mass":175.275,"Monoisotopic Mass":175.1361}
{"CAS":"872623-99-9","Substance Name":"21-Hydroxy-17-(1-oxobutoxy)pregna-4,9(11)-diene-3,20-dione","IUPAC Name":"21-Hydroxy-3,20-dioxopregna-4,9(11)-dien-17-yl butanoate","Molecular Formula":"C25H34O5","SMILES":"CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)CO","InChI":"InChI=1S/C25H34O5/c1-4-5-22(29)30-25(21(28)15-26)13-10-20-18-7-6-16-14-17(27)8-11-23(16,2)19(18)9-12-24(20,25)3/h9,14,18,20,26H,4-8,10-13,15H2,1-3H3/t18-,20+,23+,24+,25+/m1/s1","InChIKey":"IMSKTQNPYUKZMB-AMMWCUJOSA-N","Average Mass":414.542,"Monoisotopic Mass":414.24062}
{"CAS":"77671-31-9","Substance Name":"Enoximone","IUPAC Name":"4-Methyl-5-[4-(methylsulfanyl)benzoyl]-1,3-dihydro-2H-imidazol-2-one","Molecular Formula":"C12H12N2O2S","SMILES":"CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1","InChI":"InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)","InChIKey":"ZJKNESGOIKRXQY-UHFFFAOYSA-N","Average Mass":248.3,"Monoisotopic Mass":248.06195}
{"CAS":"32181-59-2","Substance Name":"2-Deoxy-4-O-hexopyranosyl-2-[(1-hydroxyethylidene)amino]hexopyranose","IUPAC Name":"2-Deoxy-4-O-beta-D-galactopyranosyl-2-[(1-hydroxyethylidene)amino]-beta-D-glucopyranose","Molecular Formula":"C14H25NO11","SMILES":"[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])N=C(C)O","InChI":"InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1","InChIKey":"KFEUJDWYNGMDBV-LODBTCKLSA-N","Average Mass":383.35,"Monoisotopic Mass":383.14276}
{"CAS":"98224-03-4","Substance Name":"Eltoprazine","IUPAC Name":"1-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazine","Molecular Formula":"C12H16N2O2","SMILES":"C1CN(CCN1)C1=CC=CC2=C1OCCO2","InChI":"InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2","InChIKey":"WVLHGCRWEHCIOT-UHFFFAOYSA-N","Average Mass":220.272,"Monoisotopic Mass":220.12118}
{"CAS":"110-44-1","Substance Name":"2E,4E-Hexadienoic acid","IUPAC Name":"(2E,4E)-Hexa-2,4-dienoic acid","Molecular Formula":"C6H8O2","SMILES":"C\\C=C\\C=C\\C(O)=O","InChI":"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+","InChIKey":"WSWCOQWTEOXDQX-MQQKCMAXSA-N","Average Mass":112.128,"Monoisotopic Mass":112.05243}
{"CAS":"75704-24-4","Substance Name":"8,9-Dichloro-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5(6H)-one hydrochloride (1:1)","Molecular Formula":"C11H12Cl3N3O","SMILES":"Cl.ClC1=C(Cl)C=C2N3CCNCC3C(=O)NC2=C1","InChI":"InChI=1/C11H11Cl2N3O.ClH/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8;/h3-4,10,14H,1-2,5H2,(H,15,17);1H","InChIKey":"YPNWSZJDAKOUAW-UHFFFAOYNA-N","Average Mass":308.59,"Monoisotopic Mass":307.00459}
{"CAS":"207740-24-7","Substance Name":"2C-T-2","IUPAC Name":"2-[4-(Ethylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine","Molecular Formula":"C12H19NO2S","SMILES":"CCSC1=C(OC)C=C(CCN)C(OC)=C1","InChI":"InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3","InChIKey":"HCWQGDLBIKOJPM-UHFFFAOYSA-N","Average Mass":241.35,"Monoisotopic Mass":241.11365}
{"CAS":"917393-39-6","Substance Name":"Lorediplon","IUPAC Name":"N-{2-Fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}-N-methylacetamide","Molecular Formula":"C20H15FN4O2S","SMILES":"CN(C(C)=O)C1=C(F)C=CC(=C1)C1=CC=NC2=C(C=NN12)C(=O)C1=CC=CS1","InChI":"InChI=1S/C20H15FN4O2S/c1-12(26)24(2)17-10-13(5-6-15(17)21)16-7-8-22-20-14(11-23-25(16)20)19(27)18-4-3-9-28-18/h3-11H,1-2H3","InChIKey":"NQPOCLFSADOXBR-UHFFFAOYSA-N","Average Mass":394.42,"Monoisotopic Mass":394.08997}
{"CAS":"50594-66-6","Substance Name":"Acifluorfen","IUPAC Name":"5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid","Molecular Formula":"C14H7ClF3NO5","SMILES":"OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O","InChI":"InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)","InChIKey":"NUFNQYOELLVIPL-UHFFFAOYSA-N","Average Mass":361.66,"Monoisotopic Mass":360.99649}
{"CAS":"NOCAS_1015609","Substance Name":"Glaucophane"}
{"CAS":"37830-21-0","Substance Name":"1-Methylpiperidin-4-yl cyclopentyl(hydroxy)phenylacetate","IUPAC Name":"1-Methylpiperidin-4-yl cyclopentyl(hydroxy)phenylacetate","Molecular Formula":"C19H27NO3","SMILES":"CN1CCC(CC1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1","InChI":"InChI=1/C19H27NO3/c1-20-13-11-17(12-14-20)23-18(21)19(22,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3","InChIKey":"DZFJGXMHIMAYMW-UHFFFAOYSA-N","Average Mass":317.429,"Monoisotopic Mass":317.19909}
{"CAS":"12129-51-0","Substance Name":"Dicyclopentadienyltitanium dicarbonyl","Molecular Formula":"C12H10O2Ti","SMILES":"[Ti++]12345678([C]9(=[C]1(C2([H])[C]3(=[C]49[H])[H])[H])[H])([C]1(=[C]5(C6([H])[C]7(=[C]81[H])[H])[H])[H])(C#[O])C#[O]","InChI":"InChI=1S/2C5H5.2CO.Ti/c2*1-2-4-5-3-1;2*1-2;/h2*1-5H;;;/q;;;;+2","InChIKey":"OMRKNLFCHIOPID-UHFFFAOYSA-N","Average Mass":234.076,"Monoisotopic Mass":234.01492}
{"CAS":"6789-80-6","Substance Name":"3-Hexenal, (3Z)-","IUPAC Name":"(3Z)-Hex-3-enal","Molecular Formula":"C6H10O","SMILES":"CC\\C=C/CC=O","InChI":"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-","InChIKey":"GXANMBISFKBPEX-ARJAWSKDSA-N","Average Mass":98.145,"Monoisotopic Mass":98.07317}
{"CAS":"NOCAS_1045496","Substance Name":"Sch 642305","Molecular Formula":"C14H20O4","SMILES":"[H][C@@]12CC(=O)O[C@@H](C)CCCC[C@@]1([H])C(=O)C=C[C@@H]2O","InChI":"InChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h6-7,9-11,13,16H,2-5,8H2,1H3/t9-,10+,11+,13-/m0/s1","InChIKey":"WTQWDNIIFGEBSZ-WGBDABJCSA-N","Average Mass":252.31,"Monoisotopic Mass":252.13616}
{"CAS":"515-64-0","Substance Name":"Sulfisomidine","IUPAC Name":"4-Amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide","Molecular Formula":"C12H14N4O2S","SMILES":"CC1=NC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1","InChI":"InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)","InChIKey":"YZMCKZRAOLZXAZ-UHFFFAOYSA-N","Average Mass":278.33,"Monoisotopic Mass":278.08375}
{"CAS":"10025-93-1","Substance Name":"Uranium trichloride","IUPAC Name":"Uranium(3+) trichloride","Molecular Formula":"Cl3U","SMILES":"Cl[U](Cl)Cl","InChI":"InChI=1S/3ClH.U/h3*1H;/q;;;+3/p-3","InChIKey":"SAWLVFKYPSYVBL-UHFFFAOYSA-K","Average Mass":344.38,"Monoisotopic Mass":342.95735}
{"CAS":"1464-33-1","Substance Name":"Ginkgotoxin","IUPAC Name":"5-(Hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol","Molecular Formula":"C9H13NO3","SMILES":"COCC1=C(O)C(C)=NC=C1CO","InChI":"InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3","InChIKey":"SVINQHQHARVZFF-UHFFFAOYSA-N","Average Mass":183.207,"Monoisotopic Mass":183.08954}
{"CAS":"460-00-4","Substance Name":"1-Bromo-4-fluorobenzene","IUPAC Name":"1-Bromo-4-fluorobenzene","Molecular Formula":"C6H4BrF","SMILES":"FC1=CC=C(Br)C=C1","InChI":"InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H","InChIKey":"AITNMTXHTIIIBB-UHFFFAOYSA-N","Average Mass":175,"Monoisotopic Mass":173.94804}
{"CAS":"196505-76-7","Substance Name":"Superphenalene","Molecular Formula":"C96H30","SMILES":"C1=CC2=C3C(=C1)C1=CC=CC4=C1C1=C5C6=C4C=C4C7=CC=CC8=C7C7=C9C%10=C8C=CC=C%10C8=CC=CC%10=C8C9=C8C9=C%10C=C%10C%11=C%12C(=CC=C%11)C%11=C%13C(=CC=C%11)C%11=CC=CC%14=C%11C%11=C%15C%16=C%14C=C%14C%17=C(C2=CC=C%17)C(=C31)C1=C5C2=C(C%16=C%141)C1=C(C9=C%10C(C%12=C%13%11)=C%151)C1=C2C6=C4C7=C81","InChI":"InChI=1S/C96H30/c1-10-31-37-16-4-22-43-49-28-51-45-24-6-18-39-33-12-2-14-35-41-20-8-26-47-53-30-54-48-27-9-21-42-36-15-3-13-34-40-19-7-25-46-52-29-50-44-23-5-17-38-32(11-1)55(31)70-73(58(37)43)82-64(49)79-66(51)84-75(60(39)45)71(56(33)35)77(62(41)47)86-68(53)81-69(54)87-78(63(42)48)72(57(34)36)76(61(40)46)85-67(52)80-65(50)83(74(70)59(38)44)91(82)94-88(79)95(92(84)86)90(81)96(89(80)94)93(85)87/h1-30H","InChIKey":"GJDYQJRSHRSMEZ-UHFFFAOYSA-N","Average Mass":1183.296,"Monoisotopic Mass":1182.23475}
{"CAS":"795-38-0","Substance Name":"Dihydroisocodeine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6beta-ol","Molecular Formula":"C18H23NO3","SMILES":"COC1=C2O[C@H]3[C@H](O)CC[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C","InChI":"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1","InChIKey":"RBOXVHNMENFORY-KEMUOJQUSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"3811-04-9","Substance Name":"Potassium chlorate","IUPAC Name":"Potassium chlorate","Molecular Formula":"ClKO3","SMILES":"[K+].[O-][Cl](=O)=O","InChI":"InChI=1S/ClHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1","InChIKey":"VKJKEPKFPUWCAS-UHFFFAOYSA-M","Average Mass":122.55,"Monoisotopic Mass":121.9173}
{"CAS":"173790-42-6","Substance Name":"Iometopane I-124","IUPAC Name":"Methyl (1R,2S,3S,5S)-3-[4-(~124~I)iodophenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C16H20[124I]NO2","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C([124I])C=C1)N2C","InChI":"InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1/i17-3","InChIKey":"SIIICDNNMDMWCI-IWFZPERZSA-N","Average Mass":382.247,"Monoisotopic Mass":382.05561}
{"CAS":"778649-18-6","Substance Name":"Butyrolactone 3","IUPAC Name":"(2S,3R)-4-Methylidene-5-oxo-2-propyloxolane-3-carboxylic acid","Molecular Formula":"C9H12O4","SMILES":"CCC[C@@H]1OC(=O)C(=C)[C@H]1C(O)=O","InChI":"InChI=1/C9H12O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7+/s2","InChIKey":"SRQUTZJZABSZRQ-JHPDDGAFNA-N","Average Mass":184.191,"Monoisotopic Mass":184.07356}
{"CAS":"23854-38-8","Substance Name":"Magic Acid","IUPAC Name":"Sulfurofluoridic acid--pentafluoro-lambda~5~-stibane (1/1)","Molecular Formula":"F6HO3SSb","SMILES":"OS(F)(=O)=O.F[Sb](F)(F)(F)F","InChI":"InChI=1S/FHO3S.5FH.Sb/c1-5(2,3)4;;;;;;/h(H,2,3,4);5*1H;/q;;;;;;+5/p-5","InChIKey":"QNDPUZFBWUBSNH-UHFFFAOYSA-I","Average Mass":316.82,"Monoisotopic Mass":315.85887}
{"CAS":"13655-52-2","Substance Name":"Alprenolol","IUPAC Name":"1-[(Propan-2-yl)amino]-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol","Molecular Formula":"C15H23NO2","SMILES":"CC(C)NCC(O)COC1=C(CC=C)C=CC=C1","InChI":"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3","InChIKey":"PAZJSJFMUHDSTF-UHFFFAOYSA-N","Average Mass":249.354,"Monoisotopic Mass":249.17288}
{"CAS":"111982-50-4","Substance Name":"2-Fluorodeschloroketamine","IUPAC Name":"2-(2-Fluorophenyl)-2-(methylamino)cyclohexan-1-one","Molecular Formula":"C13H16FNO","SMILES":"CNC1(CCCCC1=O)C1=C(F)C=CC=C1","InChI":"InChI=1/C13H16FNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3","InChIKey":"PHFAGYYTDLITTB-UHFFFAOYSA-N","Average Mass":221.275,"Monoisotopic Mass":221.12159}
{"CAS":"NOCAS_863062","Substance Name":"2-Aminoethane-1-sulfonothioic O-acid","IUPAC Name":"2-Aminoethane-1-sulfonothioic O-acid","Molecular Formula":"C2H7NO2S2","SMILES":"NCCS(O)(=O)=S","InChI":"InChI=1/C2H7NO2S2/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","InChIKey":"SHWIJIJNPFXOFS-UHFFFAOYSA-N","Average Mass":141.2,"Monoisotopic Mass":140.99182}
{"CAS":"14680-51-4","Substance Name":"Metonitazene","Molecular Formula":"C21H26N4O3","SMILES":"CCN(CC)CCN1C(CC2=CC=C(OC)C=C2)=NC2=CC(=CC=C12)[N+]([O-])=O","InChI":"InChI=1S/C21H26N4O3/c1-4-23(5-2)12-13-24-20-11-8-17(25(26)27)15-19(20)22-21(24)14-16-6-9-18(28-3)10-7-16/h6-11,15H,4-5,12-14H2,1-3H3","InChIKey":"HNGZTLMRQTVPBH-UHFFFAOYSA-N","Average Mass":382.464,"Monoisotopic Mass":382.20049}
{"CAS":"105-20-4","Substance Name":"Betazole","IUPAC Name":"2-(1H-Pyrazol-3-yl)ethan-1-amine","Molecular Formula":"C5H9N3","SMILES":"NCCC1=NNC=C1","InChI":"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","InChIKey":"JXDFEQONERDKSS-UHFFFAOYSA-N","Average Mass":111.148,"Monoisotopic Mass":111.07965}
{"CAS":"60580-20-3","Substance Name":"Titanium(4+)tetraperchlorate","Molecular Formula":"Cl4O16Ti","SMILES":"[Ti+4].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/4ClHO4.Ti/c4*2-1(3,4)5;/h4*(H,2,3,4,5);/q;;;;+4/p-4","InChIKey":"SOCDLWOJPVKBHF-UHFFFAOYSA-J","Average Mass":445.65,"Monoisotopic Mass":443.74199}
{"CAS":"13775-18-3","Substance Name":"Uranium(III) iodide)","IUPAC Name":"Uranium(3+) triiodide","Molecular Formula":"I3U","SMILES":"I[U](I)I","InChI":"InChI=1S/3HI.U/h3*1H;/q;;;+3/p-3","InChIKey":"CDQDFXDBVYMPJX-UHFFFAOYSA-K","Average Mass":618.74232,"Monoisotopic Mass":618.7642}
{"CAS":"104700-97-2","Substance Name":"Ganoderol A","Molecular Formula":"C30H46O2","SMILES":"[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CC\\C=C(/C)CO","InChI":"InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1","InChIKey":"QWFPQDGDUOGOJF-SPFFTVLFSA-N","Average Mass":438.696,"Monoisotopic Mass":438.34978}
{"CAS":"791-28-6","Substance Name":"Triphenylphosphine oxide","IUPAC Name":"Oxo(triphenyl)-lambda~5~-phosphane","Molecular Formula":"C18H15OP","SMILES":"O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"FIQMHBFVRAXMOP-UHFFFAOYSA-N","Average Mass":278.291,"Monoisotopic Mass":278.08605}
{"CAS":"38231-86-6","Substance Name":"Valienamine","IUPAC Name":"(1S,2S,3R,6S)-6-Amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol","Molecular Formula":"C7H13NO4","SMILES":"N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1","InChIKey":"XPHOBMULWMGEBA-VZFHVOOUSA-N","Average Mass":175.184,"Monoisotopic Mass":175.08446}
{"CAS":"342577-38-2","Substance Name":"Velneperit","IUPAC Name":"(1r,4r)-4-[(2-Methylpropane-2-sulfonyl)amino]-N-[5-(trifluoromethyl)pyridin-2-yl]cyclohexane-1-carboxamide","Molecular Formula":"C17H24F3N3O3S","SMILES":"CC(C)(C)S(=O)(=O)N[C@H]1CC[C@@H](CC1)C(=O)NC1=NC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13-","InChIKey":"WGEWUYACXPEFPO-AULYBMBSSA-N","Average Mass":407.45,"Monoisotopic Mass":407.14905}
{"CAS":"657-24-9","Substance Name":"Metformin","IUPAC Name":"N,N-Dimethyltriimidodicarbonic diamide","Molecular Formula":"C4H11N5","SMILES":"CN(C)C(=N)NC(N)=N","InChI":"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)","InChIKey":"XZWYZXLIPXDOLR-UHFFFAOYSA-N","Average Mass":129.167,"Monoisotopic Mass":129.10145}
{"CAS":"57773-65-6","Substance Name":"Deslorelin","IUPAC Name":"5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide","Molecular Formula":"C64H83N17O12","SMILES":"CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1","InChI":"InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1","InChIKey":"GJKXGJCSJWBJEZ-XRSSZCMZSA-N","Average Mass":1282.475,"Monoisotopic Mass":1281.64071}
{"CAS":"33089-36-0","Substance Name":"1,4,7,10,13,16,19-Heptaoxacyclohenicosane","IUPAC Name":"1,4,7,10,13,16,19-Heptaoxacyclohenicosane","Molecular Formula":"C14H28O7","SMILES":"C1COCCOCCOCCOCCOCCOCCO1","InChI":"InChI=1S/C14H28O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15-1/h1-14H2","InChIKey":"XKEHLMZHBXCJGZ-UHFFFAOYSA-N","Average Mass":308.371,"Monoisotopic Mass":308.1835}
{"CAS":"72332-33-3","Substance Name":"Procaterol","IUPAC Name":"8-Hydroxy-5-{(1S,2R)-1-hydroxy-2-[(propan-2-yl)amino]butyl}quinolin-2(1H)-one","Molecular Formula":"C16H22N2O3","SMILES":"CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2","InChI":"InChI=1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/s2","InChIKey":"FKNXQNWAXFXVNW-ZEFNCDPZNA-N","Average Mass":290.363,"Monoisotopic Mass":290.16304}
{"CAS":"9004-64-2","Substance Name":"Hydroxypropyl cellulose"}
{"CAS":"163706-06-7","Substance Name":"Cangrelor","IUPAC Name":"5'-O-[({[Dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine","Molecular Formula":"C17H25Cl2F3N5O12P3S2","SMILES":"CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1","InChI":"InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1","InChIKey":"PAEBIVWUMLRPSK-IDTAVKCVSA-N","Average Mass":776.35,"Monoisotopic Mass":774.94831}
{"CAS":"1034142-33-0","Substance Name":"N,N-Dimethyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine","Molecular Formula":"C16H23N3","SMILES":"CN(C)CCC1=CC(=CC=C1)C1=C(C)N(C)N=C1C","InChI":"InChI=1S/C16H23N3/c1-12-16(13(2)19(5)17-12)15-8-6-7-14(11-15)9-10-18(3)4/h6-8,11H,9-10H2,1-5H3","InChIKey":"MFUWRMRKXKCSPL-UHFFFAOYSA-N","Average Mass":257.381,"Monoisotopic Mass":257.1892}
{"CAS":"480-46-6","Substance Name":"3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl) 1H-2-benzopyran-1-one","Molecular Formula":"C16H14O5","SMILES":"COC1=CC=C(C=C1O)C1CC2=CC=CC(O)=C2C(=O)O1","InChI":"InChI=1/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3","InChIKey":"PBILBHLAPJTJOT-UHFFFAOYSA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"34649-22-4","Substance Name":"Oroidin","IUPAC Name":"N-[(2E)-3-(2-Amino-1H-imidazol-4-yl)prop-2-en-1-yl]-4,5-dibromo-1H-pyrrole-2-carboxamide","Molecular Formula":"C11H11Br2N5O","SMILES":"NC1=NC(\\C=C\\CNC(=O)C2=CC(Br)=C(Br)N2)=CN1","InChI":"InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+","InChIKey":"QKJAXHBFQSBDAR-OWOJBTEDSA-N","Average Mass":389.051,"Monoisotopic Mass":386.93304}
{"CAS":"497-03-0","Substance Name":"E-2-Methyl-2-butenal","IUPAC Name":"(2E)-2-Methylbut-2-enal","Molecular Formula":"C5H8O","SMILES":"C\\C=C(/C)C=O","InChI":"InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+","InChIKey":"ACWQBUSCFPJUPN-HWKANZROSA-N","Average Mass":84.118,"Monoisotopic Mass":84.05751}
{"CAS":"12126-50-0","Substance Name":"Decamethylferrocene","IUPAC Name":"Iron(2+) bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-ide)","Molecular Formula":"C20H30Fe","SMILES":"[Fe].Cc1c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c1C","Average Mass":326.305,"Monoisotopic Mass":326.16969}
{"CAS":"13783-07-8","Substance Name":"Titanium iodide (TiI2)","IUPAC Name":"Titanium(2+) diiodide","Molecular Formula":"I2Ti","SMILES":"I[Ti]I","InChI":"InChI=1S/2HI.Ti/h2*1H;/q;;+2/p-2","InChIKey":"XXLOICMXOBKOLH-UHFFFAOYSA-L","Average Mass":301.676,"Monoisotopic Mass":301.75688}
{"CAS":"526-55-6","Substance Name":"1H-Indole-3-ethanol","IUPAC Name":"2-(1H-Indol-3-yl)ethan-1-ol","Molecular Formula":"C10H11NO","SMILES":"OCCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2","InChIKey":"MBBOMCVGYCRMEA-UHFFFAOYSA-N","Average Mass":161.204,"Monoisotopic Mass":161.08406}
{"CAS":"138-08-9","Substance Name":"2-Propenoic acid, 2-(phosphonooxy)-","IUPAC Name":"2-(Phosphonooxy)prop-2-enoic acid","Molecular Formula":"C3H5O6P","SMILES":"OC(=O)C(=C)OP(O)(O)=O","InChI":"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)","InChIKey":"DTBNBXWJWCWCIK-UHFFFAOYSA-N","Average Mass":168.041,"Monoisotopic Mass":167.98237}
{"CAS":"NOCAS_1045769","Substance Name":"Cycloclavine","Molecular Formula":"C16H18N2","SMILES":"[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@]11C[C@]1(C)CN2C","InChI":"InChI=1S/C16H18N2/c1-15-8-16(15)11-4-3-5-12-14(11)10(7-17-12)6-13(16)18(2)9-15/h3-5,7,13,17H,6,8-9H2,1-2H3/t13-,15-,16-/m1/s1","InChIKey":"ZWJHDICNUKHUGE-FVQBIDKESA-N","Average Mass":238.334,"Monoisotopic Mass":238.147}
{"CAS":"5011-34-7","Substance Name":"Trimetazidine","IUPAC Name":"1-[(2,3,4-Trimethoxyphenyl)methyl]piperazine","Molecular Formula":"C14H22N2O3","SMILES":"COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1","InChI":"InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3","InChIKey":"UHWVSEOVJBQKBE-UHFFFAOYSA-N","Average Mass":266.341,"Monoisotopic Mass":266.16304}
{"CAS":"1232-80-0","Substance Name":"2-Hydroxyestriol","IUPAC Name":"Estra-1(10),2,4-triene-2,3,16alpha,17beta-tetrol","Molecular Formula":"C18H24O4","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=C(O)C=C34)[C@@H]1C[C@@H](O)[C@@H]2O","InChI":"InChI=1S/C18H24O4/c1-18-5-4-10-11(13(18)8-16(21)17(18)22)3-2-9-6-14(19)15(20)7-12(9)10/h6-7,10-11,13,16-17,19-22H,2-5,8H2,1H3/t10-,11+,13-,16+,17-,18-/m0/s1","InChIKey":"ZUGCDOZAVASBQT-SLVREZFOSA-N","Average Mass":304.386,"Monoisotopic Mass":304.16746}
{"CAS":"24047-25-4","Substance Name":"1-((2,6-Dichlorobenzylidene)amino)-3-hydroxyguanidine","Molecular Formula":"C8H8Cl2N4O","SMILES":"ONC(=N)NN=CC1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)","InChIKey":"QKIQJNNDIWGVEH-UHFFFAOYSA-N","Average Mass":247.08,"Monoisotopic Mass":246.00752}
{"CAS":"39201-75-7","Substance Name":"2-{3,5-Dimethoxy-4-[(prop-2-en-1-yl)oxy]phenyl}ethan-1-amine","IUPAC Name":"2-{3,5-Dimethoxy-4-[(prop-2-en-1-yl)oxy]phenyl}ethan-1-amine","Molecular Formula":"C13H19NO3","SMILES":"COC1=CC(CCN)=CC(OC)=C1OCC=C","InChI":"InChI=1S/C13H19NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3","InChIKey":"JNUAYHHGCXYBHX-UHFFFAOYSA-N","Average Mass":237.299,"Monoisotopic Mass":237.13649}
{"CAS":"30334-69-1","Substance Name":"Perfluorobutanesulfonamide","IUPAC Name":"1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonamide","Molecular Formula":"C4H2F9NO2S","SMILES":"[H]N([H])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)","InChIKey":"FUVKFLJWBHVMHX-UHFFFAOYSA-N","Average Mass":299.11,"Monoisotopic Mass":298.96625}
{"CAS":"74-83-9","Substance Name":"Methyl bromide","IUPAC Name":"Bromomethane","Molecular Formula":"CH3Br","SMILES":"CBr","InChI":"InChI=1S/CH3Br/c1-2/h1H3","InChIKey":"GZUXJHMPEANEGY-UHFFFAOYSA-N","Average Mass":94.939,"Monoisotopic Mass":93.94181}
{"CAS":"17218-47-2","Substance Name":"Dipotassium hexafluoronickelate(2-)","IUPAC Name":"Dipotassium hexafluoridonickelate(2-)","Molecular Formula":"F6K2Ni","SMILES":"[K+].[K+].F[Ni--](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.2K.Ni/h6*1H;;;/q;;;;;;2*+1;+4/p-6","InChIKey":"DNNIPLGVOQXCHW-UHFFFAOYSA-H","Average Mass":250.8804,"Monoisotopic Mass":249.85317}
{"CAS":"28718-90-3","Substance Name":"4',6-Diamidino-2-phenylindole dihydrochloride","IUPAC Name":"2-(4-Carbamimidoylphenyl)-1H-indole-6-carboximidamide--hydrogen chloride (1/2)","Molecular Formula":"C16H17Cl2N5","SMILES":"Cl.Cl.NC(=N)C1=CC=C(C=C1)C1=CC2=C(N1)C=C(C=C2)C(N)=N","InChI":"InChI=1S/C16H15N5.2ClH/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13;;/h1-8,21H,(H3,17,18)(H3,19,20);2*1H","InChIKey":"FPNZBYLXNYPRLR-UHFFFAOYSA-N","Average Mass":350.25,"Monoisotopic Mass":349.0861}
{"CAS":"500-62-9","Substance Name":"Yangonin","IUPAC Name":"4-Methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one","Molecular Formula":"C15H14O4","SMILES":"COC1=CC=C(\\C=C\\C2=CC(OC)=CC(=O)O2)C=C1","InChI":"InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+","InChIKey":"XLHIYUYCSMZCCC-VMPITWQZSA-N","Average Mass":258.273,"Monoisotopic Mass":258.08921}
{"CAS":"488-73-3","Substance Name":"5-Deoxyinositol","IUPAC Name":"(1R,2S,4S,5R)-Cyclohexane-1,2,3,4,5-pentol","Molecular Formula":"C6H12O5","SMILES":"O[C@@H]1C[C@@H](O)[C@H](O)C(O)[C@H]1O","InChI":"InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1","InChIKey":"IMPKVMRTXBRHRB-MBMOQRBOSA-N","Average Mass":164.157,"Monoisotopic Mass":164.06847}
{"CAS":"257-07-8","Substance Name":"Dibenz[b,f][1,4]oxazepine","IUPAC Name":"Dibenzo[b,f][1,4]oxazepine","Molecular Formula":"C13H9NO","SMILES":"O1C2=C(C=CC=C2)C=NC2=C1C=CC=C2","InChI":"InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H","InChIKey":"NPUACKRELIJTFM-UHFFFAOYSA-N","Average Mass":195.221,"Monoisotopic Mass":195.06841}
{"CAS":"20290-09-9","Substance Name":"Morphine-3-glucuronide","IUPAC Name":"6alpha-Hydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-3-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C23H27NO9","SMILES":"[H][C@@]12OC3=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O","InChI":"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1","InChIKey":"WAEXKFONHRHFBZ-ZXDZBKESSA-N","Average Mass":461.467,"Monoisotopic Mass":461.16858}
{"CAS":"35788-51-3","Substance Name":"Cyclooctasulfur oxide (S8O)","IUPAC Name":"1lambda~4~,2,3,4,5,6,7,8-Octathiocanone","Molecular Formula":"OS8","SMILES":"O=S1SSSSSSS1","InChI":"InChI=1S/OS8/c1-9-7-5-3-2-4-6-8-9","InChIKey":"ZNJJQQGMZXVPNK-UHFFFAOYSA-N","Average Mass":272.48,"Monoisotopic Mass":271.77148}
{"CAS":"589-81-1","Substance Name":"Heptane, 3-methyl-","IUPAC Name":"3-Methylheptane","Molecular Formula":"C8H18","SMILES":"CCCCC(C)CC","InChI":"InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3","InChIKey":"LAIUFBWHERIJIH-UHFFFAOYSA-N","Average Mass":114.232,"Monoisotopic Mass":114.14085}
{"CAS":"111-25-1","Substance Name":"1-Bromohexane","IUPAC Name":"1-Bromohexane","Molecular Formula":"C6H13Br","SMILES":"CCCCCCBr","InChI":"InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3","InChIKey":"MNDIARAMWBIKFW-UHFFFAOYSA-N","Average Mass":165.074,"Monoisotopic Mass":164.02006}
{"CAS":"1362-42-1","Substance Name":"Absinthin","IUPAC Name":"(3S,3aS,6S,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)-6,8-Dihydroxy-3,6,8,11,14,15-hexamethyl-3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-2H-7,13b-ethenofuro[2'',3'':4',5']azuleno[\n1',2':2,3]azuleno[4,5-b]furan-2,12(11H)-dione","Molecular Formula":"C30H40O6","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]3([H])C([C@H]1OC(=O)[C@H]2C)=C(C)[C@@]1([H])[C@]3([H])[C@H]2C=C(C)[C@@]11[C@@]3([H])OC(=O)[C@@H](C)[C@]3([H])CC[C@](C)(O)[C@]21[H]","InChI":"InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1","InChIKey":"PZHWYURJZAPXAN-ILOFNVQHSA-N","Average Mass":496.644,"Monoisotopic Mass":496.28249}
{"CAS":"54397-85-2","Substance Name":"Thromboxane B2","IUPAC Name":"(5Z,13E,15S)-9beta,11,15-Trihydroxythromboxa-5,13-dien-1-oic acid","Molecular Formula":"C20H34O6","SMILES":"CCCCC[C@H](O)\\C=C\\[C@H]1OC(O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1","InChIKey":"XNRNNGPBEPRNAR-JQBLCGNGSA-N","Average Mass":370.486,"Monoisotopic Mass":370.23554}
{"CAS":"4428-13-1","Substance Name":"alpha,alpha-Diphenylbenzeneethanol","IUPAC Name":"1,1,2-Triphenylethan-1-ol","Molecular Formula":"C20H18O","SMILES":"OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H18O/c21-20(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15,21H,16H2","InChIKey":"QMPKJVBRCQVFLL-UHFFFAOYSA-N","Average Mass":274.363,"Monoisotopic Mass":274.13576}
{"CAS":"10176-39-3","Substance Name":"Gitoformate","IUPAC Name":"3beta-{[3-O-Acetyl-2,6-dideoxy-4-O-formyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-formyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-formyl-beta-D-ribo-hexopyranosyl]oxy}-16beta-(formylo\nxy)-14-hydroxy-5beta-card-20(22)-enolide","Molecular Formula":"C47H66O19","SMILES":"C[C@H]1O[C@H](C[C@H](OC(C)=O)[C@@H]1OC=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C[C@]32O)OC=O)C2=CC(=O)OC2)C1","InChI":"InChI=1S/C47H66O19/c1-24-42(59-23-51)35(63-27(4)52)17-40(60-24)66-44-26(3)62-39(16-34(44)57-21-49)65-43-25(2)61-38(15-33(43)56-20-48)64-30-9-11-45(5)29(14-30)7-8-32-31(45)10-12-46(6)41(28-13-37(53)55-19-28)36(58-22-50)18-47(32,46)54/h13,20-26,29-36,38-44,54H,7-12,14-19H2,1-6H3/t24-,25-,26-,29-,30+,31+,32-,33+,34+,35+,36+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+/m1/s1","InChIKey":"ATFNYUIQOXEFIY-ZDEJTYRXSA-N","Average Mass":935.026,"Monoisotopic Mass":934.41983}
{"CAS":"65-86-1","Substance Name":"Orotic acid","IUPAC Name":"2,6-Dihydroxypyrimidine-4-carboxylic acid","Molecular Formula":"C5H4N2O4","SMILES":"OC(=O)C1=CC(O)=NC(O)=N1","InChI":"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","InChIKey":"PXQPEWDEAKTCGB-UHFFFAOYSA-N","Average Mass":156.097,"Monoisotopic Mass":156.01711}
{"CAS":"58917-91-2","Substance Name":"syn-(+-)-trans-7,8,9,10-Tetrahydrobenzo(a)pyrene-7,8-diol-9,10-epoxide","Molecular Formula":"C20H14O3","SMILES":"[H][C@]12O[C@H]1[C@H](O)[C@@H](O)C1=C2C2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1","InChI":"InChI=1/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18+,19+,20-/s2","InChIKey":"DQEPMTIXHXSFOR-ZLQKJMDYNA-N","Average Mass":302.329,"Monoisotopic Mass":302.09429}
{"CAS":"85269-23-4","Substance Name":"Betaenone B","IUPAC Name":"(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-Butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one","Molecular Formula":"C21H36O5","SMILES":"[H][C@]12C[C@](C)(O)C[C@@H](C)[C@]1([H])[C@@](C)(C(=O)CCO)[C@@]([H])([C@H](C)CC)[C@](C)(O)C2=O","InChI":"InChI=1S/C21H36O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h12-14,16-17,22,25-26H,7-11H2,1-6H3/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1","InChIKey":"PUZNAAVWFXQUDM-HBKHSIGZSA-N","Average Mass":368.514,"Monoisotopic Mass":368.25627}
{"CAS":"460079-92-9","Substance Name":"Halocidin"}
{"CAS":"12038-21-0","Substance Name":"Platinum sulfide (PtS2)","IUPAC Name":"Bis(sulfido)platinum","Molecular Formula":"PtS2","SMILES":"S=[Pt]=S","InChI":"InChI=1S/Pt.2S","InChIKey":"RKNFJIIYAUSTJA-UHFFFAOYSA-N","Average Mass":259.2,"Monoisotopic Mass":258.90893}
{"CAS":"101932-71-2","Substance Name":"Calyculin A","IUPAC Name":"(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-Cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-{[(2S,3S,4S)-4-(dimethylamino)-2,3-d\nihydroxy-5-methoxypentanoyl]amino}butan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl dihydrogen phosphate (non-preferred name)","Molecular Formula":"C50H81N4O15P","SMILES":"[H]N(CC[C@H](C)C1=NC(\\C=C\\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@]([H])([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\\C=C(/C)\\C(\\C)=C\\C=C\\C(\\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)=CO1)C(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C","InChI":"InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1","InChIKey":"FKAWLXNLHHIHLA-YCBIHMBMSA-N","Average Mass":1009.185,"Monoisotopic Mass":1008.5436}
{"CAS":"161326-34-7","Substance Name":"(S)-1-Anilino-4-methyl-2-methylthio-4-phenylimidazolin-5-one","IUPAC Name":"(5S)-3-Anilino-5-methyl-2-(methylsulfanyl)-5-phenyl-3,5-dihydro-4H-imidazol-4-one","Molecular Formula":"C17H17N3OS","SMILES":"CSC1=N[C@](C)(C(=O)N1NC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1","InChIKey":"LMVPQMGRYSRMIW-KRWDZBQOSA-N","Average Mass":311.4,"Monoisotopic Mass":311.10923}
{"CAS":"557-68-6","Substance Name":"Methane, bromoiodo-","IUPAC Name":"Bromo(iodo)methane","Molecular Formula":"CH2BrI","SMILES":"BrCI","InChI":"InChI=1S/CH2BrI/c2-1-3/h1H2","InChIKey":"TUDWMIUPYRKEFN-UHFFFAOYSA-N","Average Mass":220.835,"Monoisotopic Mass":219.83846}
{"CAS":"150812-12-7","Substance Name":"Ezogabine","IUPAC Name":"Ethyl (2-amino-4-{[(4-fluorophenyl)methyl]amino}phenyl)carbamate","Molecular Formula":"C16H18FN3O2","SMILES":"CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1","InChI":"InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)","InChIKey":"PCOBBVZJEWWZFR-UHFFFAOYSA-N","Average Mass":303.337,"Monoisotopic Mass":303.13831}
{"CAS":"142165-11-5","Substance Name":"Polonium monoxide"}
{"CAS":"1990-29-0","Substance Name":"D-Altrose","IUPAC Name":"D-Altrose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1","InChIKey":"GZCGUPFRVQAUEE-ARQDHWQXSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"13957-36-3","Substance Name":"Meladrazine","IUPAC Name":"N~2~,N~2~,N~4~,N~4~-Tetraethyl-6-hydrazinyl-1,3,5-triazine-2,4-diamine","Molecular Formula":"C11H23N7","SMILES":"CCN(CC)C1=NC(=NC(NN)=N1)N(CC)CC","InChI":"InChI=1S/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)","InChIKey":"IRQOBYXMACIFKD-UHFFFAOYSA-N","Average Mass":253.354,"Monoisotopic Mass":253.20149}
{"CAS":"10045-94-0","Substance Name":"Mercuric nitrate","IUPAC Name":"Mercury dinitrate","Molecular Formula":"HgN2O6","SMILES":"[Hg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Hg.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"ORMNPSYMZOGSSV-UHFFFAOYSA-N","Average Mass":324.6,"Monoisotopic Mass":325.94628}
{"CAS":"61948-11-6","Substance Name":"Bulbispermine","IUPAC Name":"(11R)-5xi,13beta,19alpha-1,2-Didehydrocrinan-3alpha,11-diol","Molecular Formula":"C16H17NO4","SMILES":"O[C@H]1CN2CC3=CC4=C(OCO4)C=C3[C@]11C=C[C@H](O)C[C@H]21","InChI":"InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1","InChIKey":"KWAOMPWGIIXDPH-MVWHLILJSA-N","Average Mass":287.315,"Monoisotopic Mass":287.11576}
{"CAS":"486-24-8","Substance Name":"(Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-hydroxy-7-methoxy-3(2H)-benzofuranone","Molecular Formula":"C16H12O6","SMILES":"COC1=C2O\\C(=C/C3=CC=C(O)C(O)=C3)C(=O)C2=CC=C1O","InChI":"InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7-","InChIKey":"PFRGTMTYWMVLMU-QPEQYQDCSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"185106-16-5","Substance Name":"Acotiamide","IUPAC Name":"N-{2-[Di(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide","Molecular Formula":"C21H30N4O5S","SMILES":"COC1=C(OC)C=C(C(=O)NC2=NC(=CS2)C(=O)NCCN(C(C)C)C(C)C)C(O)=C1","InChI":"InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)","InChIKey":"TWHZNAUBXFZMCA-UHFFFAOYSA-N","Average Mass":450.55,"Monoisotopic Mass":450.19369}
{"CAS":"NOCAS_40383","Substance Name":"1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide","IUPAC Name":"1-[(2,4-Dichlorophenyl)methyl]-1H-indazole-3-carbohydrazide","Molecular Formula":"C15H12Cl2N4O","SMILES":"NNC(=O)C1=NN(CC2=C(Cl)C=C(Cl)C=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C15H12Cl2N4O/c16-10-6-5-9(12(17)7-10)8-21-13-4-2-1-3-11(13)14(20-21)15(22)19-18/h1-7H,8,18H2,(H,19,22)","InChIKey":"VENCPJAAXKBIJD-UHFFFAOYSA-N","Average Mass":335.19,"Monoisotopic Mass":334.03882}
{"CAS":"73-40-5","Substance Name":"Guanine","IUPAC Name":"2-Amino-1,9-dihydro-6H-purin-6-one","Molecular Formula":"C5H5N5O","SMILES":"NC1=NC2=C(N=CN2)C(=O)N1","InChI":"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","InChIKey":"UYTPUPDQBNUYGX-UHFFFAOYSA-N","Average Mass":151.129,"Monoisotopic Mass":151.04941}
{"CAS":"855-19-6","Substance Name":"Clostebol acetate","IUPAC Name":"4-Chloro-3-oxoandrost-4-en-17beta-yl acetate","Molecular Formula":"C21H29ClO3","SMILES":"CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1","InChIKey":"XYGMEFJSKQEBTO-KUJXMBTLSA-N","Average Mass":364.91,"Monoisotopic Mass":364.18052}
{"CAS":"139570-93-7","Substance Name":"Zoptarelin doxorubicin","IUPAC Name":"5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-N~6~-[5-(2-{(2S,4S)-4-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotet\nracen-2-yl}-2-oxoethoxy)-5-oxopentanoyl]-D-lysyl-L-leucyl-L-arginyl-L-prolylglycinamide","Molecular Formula":"C91H117N19O26","SMILES":"COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C3=C1O)C(=O)COC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C2=O","InChI":"InChI=1S/C91H117N19O26/c1-44(2)31-58(83(125)104-57(17-11-29-98-90(94)95)89(131)110-30-12-18-63(110)88(130)100-40-67(93)114)105-81(123)55(16-7-8-28-97-68(115)20-10-21-70(117)134-42-66(113)91(132)36-52-73(65(37-91)136-71-35-53(92)76(118)45(3)135-71)80(122)75-74(78(52)120)77(119)51-14-9-19-64(133-4)72(51)79(75)121)103-84(126)59(32-46-22-24-49(112)25-23-46)106-87(129)62(41-111)109-85(127)60(33-47-38-99-54-15-6-5-13-50(47)54)107-86(128)61(34-48-39-96-43-101-48)108-82(124)56-26-27-69(116)102-56/h5-6,9,13-15,19,22-25,38-39,43-45,53,55-63,65,71,76,99,111-112,118,120,122,132H,7-8,10-12,16-18,20-21,26-37,40-42,92H2,1-4H3,(H2,93,114)(H,96,101)(H,97,115)(H,100,130)(H,102,116)(H,103,126)(H,104,125)(H,105,123)(H,106,129)(H,107,128)(H,108,124)(H,109,127)(H4,94,95,98)/t45-,53-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,71-,76+,91-/m0/s1","InChIKey":"OOUACICUAVTCEC-LZHWUUGESA-N","Average Mass":1893.044,"Monoisotopic Mass":1891.84172}
{"CAS":"1332-65-6","Substance Name":"Dicopper chloride trihydroxide","IUPAC Name":"Copper(2+) chloride hydroxide (2/1/3)","Molecular Formula":"ClCu2H3O3","SMILES":"[OH-].[OH-].[OH-].[Cl-].[Cu++].[Cu++]","InChI":"InChI=1S/ClH.2Cu.3H2O/h1H;;;3*1H2/q;2*+2;;;/p-4","InChIKey":"SKQUUKNCBWILCD-UHFFFAOYSA-J","Average Mass":213.56,"Monoisotopic Mass":211.83627}
{"CAS":"774118-46-6","Substance Name":"Isophenidine","Molecular Formula":"C17H21N","SMILES":"CC(C)NC(CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C17H21N/c1-14(2)18-17(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3","InChIKey":"FBRJTEBLJRHAQX-UHFFFAOYNA-N","Average Mass":239.362,"Monoisotopic Mass":239.1674}
{"CAS":"89-73-6","Substance Name":"Salicylhydroxamic acid","IUPAC Name":"N,2-Dihydroxybenzamide","Molecular Formula":"C7H7NO3","SMILES":"ONC(=O)C1=C(O)C=CC=C1","InChI":"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)","InChIKey":"HBROZNQEVUILML-UHFFFAOYSA-N","Average Mass":153.137,"Monoisotopic Mass":153.04259}
{"CAS":"1153-51-1","Substance Name":"Androst-16-en-3-ol, (3.alpha.,5.alpha.)-","IUPAC Name":"5alpha-Androst-16-en-3alpha-ol","Molecular Formula":"C19H30O","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2","InChI":"InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1","InChIKey":"KRVXMNNRSSQZJP-PHFHYRSDSA-N","Average Mass":274.448,"Monoisotopic Mass":274.22967}
{"CAS":"59-00-7","Substance Name":"Xanthurenic acid","IUPAC Name":"8-Hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid","Molecular Formula":"C10H7NO4","SMILES":"OC(=O)C1=CC(=O)C2=C(N1)C(O)=CC=C2","InChI":"InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)","InChIKey":"FBZONXHGGPHHIY-UHFFFAOYSA-N","Average Mass":205.169,"Monoisotopic Mass":205.03751}
{"CAS":"62-56-6","Substance Name":"Thiourea","IUPAC Name":"Thiourea","Molecular Formula":"CH4N2S","SMILES":"NC(N)=S","InChI":"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)","InChIKey":"UMGDCJDMYOKAJW-UHFFFAOYSA-N","Average Mass":76.12,"Monoisotopic Mass":76.00952}
{"CAS":"NOCAS_1045785","Substance Name":"Trifluoromescaline","Molecular Formula":"C11H14F3NO3","SMILES":"COC1=CC(CCN)=CC(OC)=C1OC(F)(F)F","InChI":"InChI=1S/C11H14F3NO3/c1-16-8-5-7(3-4-15)6-9(17-2)10(8)18-11(12,13)14/h5-6H,3-4,15H2,1-2H3","InChIKey":"AVPVNYDXWCNFJD-UHFFFAOYSA-N","Average Mass":265.232,"Monoisotopic Mass":265.09258}
{"CAS":"110-99-6","Substance Name":"Diglycolic acid","IUPAC Name":"2,2'-Oxydiacetic acid","Molecular Formula":"C4H6O5","SMILES":"OC(=O)COCC(O)=O","InChI":"InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","InChIKey":"QEVGZEDELICMKH-UHFFFAOYSA-N","Average Mass":134.087,"Monoisotopic Mass":134.02152}
{"CAS":"1364933-55-0","Substance Name":"THJ-018","IUPAC Name":"(Naphthalen-1-yl)(1-pentyl-1H-indazol-3-yl)methanone","Molecular Formula":"C23H22N2O","SMILES":"CCCCCN1N=C(C(=O)C2=C3C=CC=CC3=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C23H22N2O/c1-2-3-8-16-25-21-15-7-6-13-20(21)22(24-25)23(26)19-14-9-11-17-10-4-5-12-18(17)19/h4-7,9-15H,2-3,8,16H2,1H3","InChIKey":"VAKGBPSFDNTMDJ-UHFFFAOYSA-N","Average Mass":342.442,"Monoisotopic Mass":342.17321}
{"CAS":"90-80-2","Substance Name":"Gluconolactone","IUPAC Name":"(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-one (non-preferred name)","Molecular Formula":"C6H10O6","SMILES":"OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1","InChIKey":"PHOQVHQSTUBQQK-SQOUGZDYSA-N","Average Mass":178.14,"Monoisotopic Mass":178.04774}
{"CAS":"27746-48-1","Substance Name":"Peroxybutyryl nitrate","IUPAC Name":"1-(Nitroperoxy)butan-1-one","Molecular Formula":"C4H7NO5","SMILES":"CCCC(=O)OO[N+]([O-])=O","InChI":"InChI=1S/C4H7NO5/c1-2-3-4(6)9-10-5(7)8/h2-3H2,1H3","InChIKey":"HZUMMZVMNQSPFF-UHFFFAOYSA-N","Average Mass":149.102,"Monoisotopic Mass":149.03242}
{"CAS":"79032-48-7","Substance Name":"S-Nitroso-N-acetylpenicillamine","IUPAC Name":"N-Acetyl-3-(nitrososulfanyl)-D-valine","Molecular Formula":"C7H12N2O4S","SMILES":"[H]C(NC(C)=O)(C(O)=O)C(C)(C)SN=O","InChI":"InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1","InChIKey":"ZIIQCSMRQKCOCT-YFKPBYRVSA-N","Average Mass":220.24,"Monoisotopic Mass":220.05178}
{"CAS":"59209-97-1","Substance Name":"Zafuleptine","IUPAC Name":"7-{[(4-Fluorophenyl)methyl]amino}-8-methylnonanoic acid","Molecular Formula":"C17H26FNO2","SMILES":"CC(C)C(CCCCCC(O)=O)NCC1=CC=C(F)C=C1","InChI":"InChI=1/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)","InChIKey":"YZYKBQUWMPUVEN-UHFFFAOYSA-N","Average Mass":295.398,"Monoisotopic Mass":295.19476}
{"CAS":"859212-16-1","Substance Name":"Bafetinib","IUPAC Name":"N-{3-[([4,5'-Bipyrimidin]-2-yl)amino]-4-methylphenyl}-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide","Molecular Formula":"C30H31F3N8O","SMILES":"CN(C)[C@H]1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CN=C3)=C(C)C=C2)C(F)(F)F)C1","InChI":"InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1","InChIKey":"ZGBAJMQHJDFTQJ-DEOSSOPVSA-N","Average Mass":576.628,"Monoisotopic Mass":576.25729}
{"CAS":"952-54-5","Substance Name":"Morphazinamide","IUPAC Name":"N-[(Morpholin-4-yl)methyl]pyrazine-2-carboxamide","Molecular Formula":"C10H14N4O2","SMILES":"O=C(NCN1CCOCC1)C1=CN=CC=N1","InChI":"InChI=1S/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)","InChIKey":"GVTLAVKAVSKBKK-UHFFFAOYSA-N","Average Mass":222.248,"Monoisotopic Mass":222.11168}
{"CAS":"NOCAS_1027719","Substance Name":"Tetraxenonogold(II)","Molecular Formula":"AuXe4","SMILES":"[Xe+][Au--]([Xe+])([Xe+])[Xe+]","InChI":"InChI=1S/Au.4Xe/q-2;4*+1","InChIKey":"BXHJEZHJMHUEJC-UHFFFAOYSA-N","Average Mass":722.137,"Monoisotopic Mass":724.58209}
{"CAS":"3236-54-2","Substance Name":"2,4,4-Trimethylhexane-1,6-diamine","IUPAC Name":"2,4,4-Trimethylhexane-1,6-diamine","Molecular Formula":"C9H22N2","SMILES":"CC(CN)CC(C)(C)CCN","InChI":"InChI=1/C9H22N2/c1-8(7-11)6-9(2,3)4-5-10/h8H,4-7,10-11H2,1-3H3","InChIKey":"DPQHRXRAZHNGRU-UHFFFAOYSA-N","Average Mass":158.289,"Monoisotopic Mass":158.1783}
{"CAS":"1463-10-1","Substance Name":"Thymine riboside","IUPAC Name":"5-Methyluridine","Molecular Formula":"C10H14N2O6","SMILES":"CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O","InChI":"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1","InChIKey":"DWRXFEITVBNRMK-JXOAFFINSA-N","Average Mass":258.23,"Monoisotopic Mass":258.08519}
{"CAS":"14456-47-4","Substance Name":"Terbium tribromide","IUPAC Name":"Terbium(3+) tribromide","Molecular Formula":"Br3Tb","SMILES":"[Br-].[Br-].[Br-].[Tb+3]","InChI":"InChI=1S/3BrH.Tb/h3*1H;/q;;;+3/p-3","InChIKey":"AZNZWHYYEIQIOC-UHFFFAOYSA-K","Average Mass":398.637,"Monoisotopic Mass":395.68036}
{"CAS":"77016-85-4","Substance Name":"Plomestane","IUPAC Name":"(3aS,3bR,9aS,9bS,11aS)-11a-Methyl-9a-(prop-2-yn-1-yl)-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthrene-1,7(3bH)-dione (non-preferred name)","Molecular Formula":"C21H26O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CC#C)[C@@H]1CCC2=O","InChI":"InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1","InChIKey":"JKPDEYAOCSQBSZ-OEUJLIAZSA-N","Average Mass":310.437,"Monoisotopic Mass":310.19328}
{"CAS":"69712-56-7","Substance Name":"Cefotetan","IUPAC Name":"(6R,7S)-7-{[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C17H17N7O8S4","SMILES":"CO[C@]1(NC(=O)C2SC(S2)=C(C(N)=O)C(O)=O)[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1","InChIKey":"SRZNHPXWXCNNDU-IXOPCIAXSA-N","Average Mass":575.6,"Monoisotopic Mass":575.00215}
{"CAS":"79-28-7","Substance Name":"Ethene, 1,1,2,2-tetrabromo-","IUPAC Name":"Tetrabromoethene","Molecular Formula":"C2Br4","SMILES":"BrC(Br)=C(Br)Br","InChI":"InChI=1S/C2Br4/c3-1(4)2(5)6","InChIKey":"OVRRJBSHBOXFQE-UHFFFAOYSA-N","Average Mass":343.638,"Monoisotopic Mass":339.67335}
{"CAS":"102052-95-9","Substance Name":"3-Deazaneplanocin","IUPAC Name":"(1S,2R,5R)-5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol","Molecular Formula":"C12H14N4O3","SMILES":"NC1=NC=CC2=C1N=CN2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1","InChIKey":"OMKHWTRUYNAGFG-IEBDPFPHSA-N","Average Mass":262.269,"Monoisotopic Mass":262.10659}
{"CAS":"12004-37-4","Substance Name":"Aluminum strontium oxide (Al2SrO4)","IUPAC Name":"Aluminium strontium oxide (2/1/4)","Molecular Formula":"Al2O4Sr","SMILES":"[O--].[O--].[O--].[O--].[Al+3].[Al+3].[Sr++]","InChI":"InChI=1S/2Al.4O.Sr/q2*+3;4*-2;+2","InChIKey":"NKGZELKYJQYVMY-UHFFFAOYSA-N","Average Mass":205.58,"Monoisotopic Mass":205.84835}
{"CAS":"139755-83-2","Substance Name":"Sildenafil","IUPAC Name":"5-[2-Ethoxy-5-(4-methylpiperazine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one","Molecular Formula":"C22H30N6O4S","SMILES":"CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1","InChI":"InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)","InChIKey":"BNRNXUUZRGQAQC-UHFFFAOYSA-N","Average Mass":474.58,"Monoisotopic Mass":474.20493}
{"CAS":"55268-74-1","Substance Name":"Praziquantel","IUPAC Name":"2-(Cyclohexanecarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one","Molecular Formula":"C19H24N2O2","SMILES":"O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1","InChI":"InChI=1/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2","InChIKey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","Average Mass":312.413,"Monoisotopic Mass":312.18378}
{"CAS":"77-81-6","Substance Name":"Tabun","IUPAC Name":"Ethyl N,N-dimethylphosphoramidocyanidate","Molecular Formula":"C5H11N2O2P","SMILES":"CCOP(=O)(C#N)N(C)C","InChI":"InChI=1/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3","InChIKey":"PJVJTCIRVMBVIA-UHFFFAOYSA-N","Average Mass":162.129,"Monoisotopic Mass":162.05581}
{"CAS":"4670-05-7","Substance Name":"Theaflavine","IUPAC Name":"3,4,5-Trihydroxy-1,8-bis(2R,3R)(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-6H-benzo[7]annulen-6-one","Molecular Formula":"C29H24O12","SMILES":"O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O","InChI":"InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1","InChIKey":"IPMYMEWFZKHGAX-ZKSIBHASSA-N","Average Mass":564.499,"Monoisotopic Mass":564.12678}
{"CAS":"12798-58-2","Substance Name":"Procyanidin B6","Molecular Formula":"C30H26O12","SMILES":"[H][C@@]1(OC2=CC(O)=C(C(O)=C2C[C@@H]1O)[C@@]1([H])[C@H](O)[C@]([H])(OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1","InChIKey":"GMISZFQPFDAPGI-ZBRHZRBFSA-N","Average Mass":578.526,"Monoisotopic Mass":578.14243}
{"CAS":"1304-28-5","Substance Name":"Barium oxide (BaO)","IUPAC Name":"(Oxido)barium","Molecular Formula":"BaO","SMILES":"O=[Ba]","InChI":"InChI=1S/Ba.O","InChIKey":"QVQLCTNNEUAWMS-UHFFFAOYSA-N","Average Mass":153.326,"Monoisotopic Mass":153.90016}
{"CAS":"892-20-6","Substance Name":"Triphenylstannane","IUPAC Name":"Triphenylstannane","Molecular Formula":"C18H16Sn","SMILES":"C1=CC=C(C=C1)[SnH](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;","InChIKey":"NFHRNKANAAGQOH-UHFFFAOYSA-N","Average Mass":351.036,"Monoisotopic Mass":352.0274}
{"CAS":"414864-00-9","Substance Name":"Belinostat","IUPAC Name":"(2E)-N-Hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide","Molecular Formula":"C15H14N2O4S","SMILES":"ONC(=O)\\C=C\\C1=CC(=CC=C1)S(=O)(=O)NC1=CC=CC=C1","InChI":"InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+","InChIKey":"NCNRHFGMJRPRSK-MDZDMXLPSA-N","Average Mass":318.35,"Monoisotopic Mass":318.06743}
{"CAS":"1070-71-9","Substance Name":"Propiolonitrile","IUPAC Name":"Prop-2-ynenitrile","Molecular Formula":"C3HN","SMILES":"C#CC#N","InChI":"InChI=1S/C3HN/c1-2-3-4/h1H","InChIKey":"LNDJVIYUJOJFSO-UHFFFAOYSA-N","Average Mass":51.048,"Monoisotopic Mass":51.0109}
{"CAS":"13415-82-2","Substance Name":"alpha-PBP","IUPAC Name":"1-Phenyl-2-(pyrrolidin-1-yl)butan-1-one","Molecular Formula":"C14H19NO","SMILES":"CCC(N1CCCC1)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3","InChIKey":"GSESDIFGJCCBHN-UHFFFAOYSA-N","Average Mass":217.312,"Monoisotopic Mass":217.14666}
{"CAS":"79902-63-9","Substance Name":"Simvastatin","IUPAC Name":"(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate","Molecular Formula":"C25H38O5","SMILES":"CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12","InChI":"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1","InChIKey":"RYMZZMVNJRMUDD-HGQWONQESA-N","Average Mass":418.574,"Monoisotopic Mass":418.27192}
{"CAS":"102908-59-8","Substance Name":"Binospirone","IUPAC Name":"8-(2-{[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]amino}ethyl)-8-azaspiro[4.5]decane-7,9-dione","Molecular Formula":"C20H26N2O4","SMILES":"O=C1CC2(CCCC2)CC(=O)N1CCNCC1COC2=C(O1)C=CC=C2","InChI":"InChI=1/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2","InChIKey":"BVMYCHKQPGEOSI-UHFFFAOYSA-N","Average Mass":358.438,"Monoisotopic Mass":358.18926}
{"CAS":"27773-39-3","Substance Name":"16-Methoxytabersonine","Molecular Formula":"C22H26N2O3","SMILES":"CC[C@@]12CC(C(=O)OC)=C3NC4=C(C=CC(OC)=C4)[C@@]33CCN(CC=C1)[C@@H]23","InChI":"InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1","InChIKey":"AEXBRBWRPNGGEZ-FKBYEOEOSA-N","Average Mass":366.461,"Monoisotopic Mass":366.19434}
{"CAS":"475-75-2","Substance Name":"Liriodenine","IUPAC Name":"2H,8H-[1,3]Benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one","Molecular Formula":"C17H9NO3","SMILES":"O=C1C2=CC=CC=C2C2=C3C(C=CN=C13)=CC1=C2OCO1","InChI":"InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2","InChIKey":"MUMCCPUVOAUBAN-UHFFFAOYSA-N","Average Mass":275.263,"Monoisotopic Mass":275.05824}
{"CAS":"467-83-4","Substance Name":"4,4-diphenyl-6-piperidino-3-Heptanone","IUPAC Name":"4,4-Diphenyl-6-(piperidin-1-yl)heptan-3-one","Molecular Formula":"C24H31NO","SMILES":"CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3","InChIKey":"SVDHSZFEQYXRDC-UHFFFAOYSA-N","Average Mass":349.518,"Monoisotopic Mass":349.24057}
{"CAS":"4205-23-6","Substance Name":"D-​Gulose","IUPAC Name":"D-Gulose","Molecular Formula":"C6H12O6","SMILES":"OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1","InChIKey":"GZCGUPFRVQAUEE-FSIIMWSLSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"1310-45-8","Substance Name":"Ferric subsulfate","IUPAC Name":"Iron(3+) hydroxide sulfate (4/2/5)","Molecular Formula":"Fe4H2O22S5","SMILES":"[OH-].[OH-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/4Fe.5H2O4S.2H2O/c;;;;5*1-5(2,3)4;;/h;;;;5*(H2,1,2,3,4);2*1H2/q4*+3;;;;;;;/p-12","InChIKey":"GDPKWKCLDUOTMP-UHFFFAOYSA-B","Average Mass":737.67,"Monoisotopic Mass":737.50387}
{"CAS":"12136-42-4","Substance Name":"Iridium(III) sulfide","Molecular Formula":"Ir2S3","SMILES":"[S--].[S--].[S--].[Ir+3].[Ir+3]","InChI":"InChI=1S/2Ir.3S/q2*+3;3*-2","InChIKey":"NBPGHSPYJBHEQL-UHFFFAOYSA-N","Average Mass":480.61,"Monoisotopic Mass":481.84206}
{"CAS":"16434-14-3","Substance Name":"Lutetium chloride (177LuCl3)","IUPAC Name":"(~177~Lu)Lutetium trichloride","Molecular Formula":"Cl3[177Lu]","SMILES":"[Cl-].[Cl-].[Cl-].[177Lu+3]","InChI":"InChI=1S/3ClH.Lu/h3*1H;/q;;;+3/p-3/i;;;1+2","InChIKey":"AEDROEGYZIARPU-SUNKFXMWSA-K","Average Mass":283.29,"Monoisotopic Mass":281.85031}
{"CAS":"12627-35-9","Substance Name":"Penitrem A","IUPAC Name":"(2R,3S,3aR,4aS,4bS,6aR,6bS,8aS,9aR,11cR,15aS,15bR,17aS)-12-Chloro-8,8,15a,15b-tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-3,3a,6,6a,6b,8,8a,9,9a,10,11,15a,15b,16,17,17a-hexadecahydro-2H,4bH-14,15-ep\niminobenzo[fg]cyclobuta[kl]oxireno[4',4a'][1]benzopyrano[6',5':4,5]indeno[1,2-d][3]benzoxocine-3,4b,11c(5H)-triol","Molecular Formula":"C37H44ClNO6","SMILES":"[H][C@]12C[C@@]3([H])[C@@]1(O)C1=C(CC2=C)C(Cl)=CC2=C1C1=C(N2)[C@@]2(C)[C@@]([H])(CC[C@@]4(O)[C@@]56O[C@@H]5[C@@H](O)[C@H](O[C@@]6([H])CC[C@]24C)C(C)=C)[C@]1([H])OC3(C)C","InChI":"InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1","InChIKey":"JDUWHZOLEDOQSR-JKPSMKLGSA-N","Average Mass":634.21,"Monoisotopic Mass":633.28572}
{"CAS":"3764-87-2","Substance Name":"Trestolone","IUPAC Name":"17beta-Hydroxy-7alpha-methylestr-4-en-3-one","Molecular Formula":"C19H28O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H]","InChI":"InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14+,15-,16+,17+,18-,19+/m1/s1","InChIKey":"YSGQGNQWBLYHPE-CFUSNLFHSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"702674-56-4","Substance Name":"BX-912","IUPAC Name":"N-{3-[(5-Bromo-4-{[2-(1H-imidazol-5-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide","Molecular Formula":"C20H23BrN8O","SMILES":"BrC1=CN=C(NC2=CC(NC(=O)N3CCCC3)=CC=C2)N=C1NCCC1=CN=CN1","InChI":"InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)","InChIKey":"DMMILYKXNCVKOJ-UHFFFAOYSA-N","Average Mass":471.363,"Monoisotopic Mass":470.11782}
{"CAS":"612526-40-6","Substance Name":"Flubromazolam","IUPAC Name":"8-Bromo-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","Molecular Formula":"C17H12BrFN4","SMILES":"CC1=NN=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Br)=C3)N12","InChI":"InChI=1S/C17H12BrFN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3","InChIKey":"VXGSZBZQCBNUIP-UHFFFAOYSA-N","Average Mass":371.213,"Monoisotopic Mass":370.02294}
{"CAS":"871824-55-4","Substance Name":"JNJ-26489112","Molecular Formula":"C9H11ClN2O4S","SMILES":"NS(=O)(=O)NC[C@H]1COC2=C(O1)C=CC(Cl)=C2","InChI":"InChI=1S/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/t7-/m0/s1","InChIKey":"KXSAIQPPGSSNKX-ZETCQYMHSA-N","Average Mass":278.71,"Monoisotopic Mass":278.01281}
{"CAS":"129731-10-8","Substance Name":"Vorozole","IUPAC Name":"6-[(S)-(4-Chlorophenyl)(1H-1,2,4-triazol-1-yl)methyl]-1-methyl-1H-benzotriazole","Molecular Formula":"C16H13ClN6","SMILES":"CN1N=NC2=C1C=C(C=C2)[C@@H](N1C=NC=N1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1","InChIKey":"XLMPPFTZALNBFS-INIZCTEOSA-N","Average Mass":324.77,"Monoisotopic Mass":324.08902}
{"CAS":"140-88-5","Substance Name":"Ethyl acrylate","IUPAC Name":"Ethyl prop-2-enoate","Molecular Formula":"C5H8O2","SMILES":"CCOC(=O)C=C","InChI":"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3","InChIKey":"JIGUQPWFLRLWPJ-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"NOCAS_1337623","Substance Name":"Cliftonite"}
{"CAS":"NOCAS_902203","Substance Name":"13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol","IUPAC Name":"Estra-1,3,5(10)-triene-3,16,17-triol","Molecular Formula":"C18H24O3","SMILES":"CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CC(O)C2O","InChI":"InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3","InChIKey":"PROQIPRRNZUXQM-UHFFFAOYSA-N","Average Mass":288.387,"Monoisotopic Mass":288.17255}
{"CAS":"375-95-1","Substance Name":"Perfluorononanoic acid","IUPAC Name":"Heptadecafluorononanoic acid","Molecular Formula":"C9HF17O2","SMILES":"OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)","InChIKey":"UZUFPBIDKMEQEQ-UHFFFAOYSA-N","Average Mass":464.078,"Monoisotopic Mass":463.97051}
{"CAS":"1404-55-3","Substance Name":"Ristocetin","IUPAC Name":"Methyl (1S,2R,18R,19R,22R,34S,37R,40R,52S)-22-amino-2-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-64-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,\n5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-h\nexaoxo-47-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2~3,6~.2~14,17~.2~19,34~.1~8,12~.1~23,27~.1~29,33~.1~41,45~.0~\n10,37~.0~46,51~]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylate (non-preferred name)","Molecular Formula":"C95H110N8O44","SMILES":"[H][C@]1(C[C@@H](N)[C@@H](O)[C@H](C)O1)O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@]3([H])NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)C5=CC=C(O)C(OC6=C(C)C(O)=CC4=C6)=C5)[C@H](O)C4=CC=C(OC5=C(O[C@@H]6O[C@H](COC7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@@H](CO)[C@H](O)[C@@H](O)[C@@]6([H])O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C(OC6=CC=C1C=C6)=CC3=C5)C=C4)C1=CC=C(O)C(=C1)C1=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C=C(O)C=C1[C@]([H])(NC2=O)C(=O)OC","InChI":"InChI=1S/C95H110N8O44/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126)/t31-,32-,44+,48+,54+,55-,56+,57+,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69+,70+,71-,72+,73+,74-,75+,76-,77-,78+,79-,80+,82+,83+,91?,92-,93+,94-,95-/m0/s1","InChIKey":"VUOPFFVAZTUEGW-FBMDODLCSA-N","Average Mass":2067.937,"Monoisotopic Mass":2066.66159}
{"CAS":"57-13-6","Substance Name":"Urea","IUPAC Name":"Urea","Molecular Formula":"CH4N2O","SMILES":"NC(N)=O","InChI":"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)","InChIKey":"XSQUKJJJFZCRTK-UHFFFAOYSA-N","Average Mass":60.056,"Monoisotopic Mass":60.03236}
{"CAS":"3044-32-4","Substance Name":"Clogestone acetate","IUPAC Name":"6-Chloro-20-oxo-3beta-pregna-4,6-diene-3,17-diyl diacetate","Molecular Formula":"C25H33ClO5","SMILES":"CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(OC(C)=O)C(C)=O)[C@@H]3C=C(Cl)C2=C1","InChI":"InChI=1S/C25H33ClO5/c1-14(27)25(31-16(3)29)11-8-20-18-13-22(26)21-12-17(30-15(2)28)6-9-23(21,4)19(18)7-10-24(20,25)5/h12-13,17-20H,6-11H2,1-5H3/t17-,18+,19-,20-,23+,24-,25-/m0/s1","InChIKey":"KSCZWFXQKITHSL-OKCNGXCSSA-N","Average Mass":448.98,"Monoisotopic Mass":448.20165}
{"CAS":"26055-63-0","Substance Name":"9-(Tetrahydro-4',5'-dihydroxy-6'-methyl-2'H-pyran-2'-yl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methyl-benz(a)anthracene-1,7,12(2H)-trione","IUPAC Name":"(1R)-1,5-Anhydro-2,6-dideoxy-1-[(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl]-D-arabino-hexitol","Molecular Formula":"C25H26O10","SMILES":"C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)C1=CC=C2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O)C(=O)C2=C1O","InChI":"InChI=1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1","InChIKey":"KCOULPRVOZDQEL-IFNZWHIZSA-N","Average Mass":486.473,"Monoisotopic Mass":486.1526}
{"CAS":"499-12-7","Substance Name":"1-Propene-1,2,3-tricarboxylic acid","IUPAC Name":"Prop-1-ene-1,2,3-tricarboxylic acid","Molecular Formula":"C6H6O6","SMILES":"OC(=O)CC(=CC(O)=O)C(O)=O","InChI":"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)","InChIKey":"GTZCVFVGUGFEME-UHFFFAOYSA-N","Average Mass":174.108,"Monoisotopic Mass":174.01644}
{"CAS":"28249-77-6","Substance Name":"Thiobencarb","IUPAC Name":"S-[(4-Chlorophenyl)methyl] diethylcarbamothioate","Molecular Formula":"C12H16ClNOS","SMILES":"CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3","InChIKey":"QHTQREMOGMZHJV-UHFFFAOYSA-N","Average Mass":257.78,"Monoisotopic Mass":257.06411}
{"CAS":"13598-56-6","Substance Name":"Uranium(III) hydride","Molecular Formula":"H3U","SMILES":"[H-].[H-].[H-].[U+3]","InChI":"InChI=1S/U.3H/q+3;3*-1","InChIKey":"HZTBMSLTTQJQER-UHFFFAOYSA-N","Average Mass":241.053,"Monoisotopic Mass":241.07427}
{"CAS":"85022-69-1","Substance Name":"Cinchonain Ib","IUPAC Name":"(2R,3R,10S)-2,10-Bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-8-one","Molecular Formula":"C24H20O9","SMILES":"O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C1=C(OC(=O)C[C@H]1C1=CC(O)=C(O)C=C1)C=C2O","InChI":"InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1","InChIKey":"LKCOZWLUAKSRQM-IBUUURQNSA-N","Average Mass":452.415,"Monoisotopic Mass":452.11073}
{"CAS":"603-56-5","Substance Name":"Chrysosplenetin","IUPAC Name":"5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C19H18O8","SMILES":"COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1","InChI":"InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3","InChIKey":"NBVTYGIYKCPHQN-UHFFFAOYSA-N","Average Mass":374.345,"Monoisotopic Mass":374.10017}
{"CAS":"200721-94-4","Substance Name":"Omnadren"}
{"CAS":"10108-64-2","Substance Name":"Cadmium chloride","IUPAC Name":"Cadmium dichloride","Molecular Formula":"CdCl2","SMILES":"[Cl-].[Cl-].[Cd++]","InChI":"InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2","InChIKey":"YKYOUMDCQGMQQO-UHFFFAOYSA-L","Average Mass":183.31,"Monoisotopic Mass":183.84107}
{"CAS":"626-55-1","Substance Name":"3-Bromopyridine","IUPAC Name":"3-Bromopyridine","Molecular Formula":"C5H4BrN","SMILES":"BrC1=CC=CN=C1","InChI":"InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H","InChIKey":"NYPYPOZNGOXYSU-UHFFFAOYSA-N","Average Mass":157.998,"Monoisotopic Mass":156.95271}
{"CAS":"12036-03-2","Substance Name":"Protactinium(IV) oxide","Molecular Formula":"O2Pa","SMILES":"O=[Pa]=O","InChI":"InChI=1S/2O.Pa","InChIKey":"FUMADFKVOBAYPE-UHFFFAOYSA-N","Average Mass":263.034,"Monoisotopic Mass":263.02572}
{"CAS":"13568-33-7","Substance Name":"Lithium nitrite","IUPAC Name":"Lithium nitrite","Molecular Formula":"LiNO2","SMILES":"[Li+].[O-]N=O","InChI":"InChI=1S/Li.HNO2/c;2-1-3/h;(H,2,3)/q+1;/p-1","InChIKey":"IDNHOWMYUQKKTI-UHFFFAOYSA-M","Average Mass":52.95,"Monoisotopic Mass":53.00891}
{"CAS":"375-73-5","Substance Name":"Perfluorobutanesulfonic acid","IUPAC Name":"Nonafluorobutane-1-sulfonic acid","Molecular Formula":"C4HF9O3S","SMILES":"OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)","InChIKey":"JGTNAGYHADQMCM-UHFFFAOYSA-N","Average Mass":300.09,"Monoisotopic Mass":299.95027}
{"CAS":"42013-48-9","Substance Name":"5,5-Dimethyl-2-phenylmorpholine","Molecular Formula":"C12H17NO","SMILES":"CC1(C)COC(CN1)C1=CC=CC=C1","InChI":"InChI=1/C12H17NO/c1-12(2)9-14-11(8-13-12)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3","InChIKey":"KJUOROGOOZJYAI-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"879-15-2","Substance Name":"2-Diazonio-1-naphthalenolate","Molecular Formula":"C10H6N2O","SMILES":"[O-]C1=C(C=CC2=CC=CC=C12)[N+]#N","InChI":"InChI=1S/C10H6N2O/c11-12-9-6-5-7-3-1-2-4-8(7)10(9)13/h1-6H","InChIKey":"URQUNWYOBNUYJQ-UHFFFAOYSA-N","Average Mass":170.171,"Monoisotopic Mass":170.04801}
{"CAS":"12737-18-7","Substance Name":"Calcium silicide"}
{"CAS":"16037-91-5","Substance Name":"Solustibosan","IUPAC Name":"Sodium (4R,5S,6R)-2-({(4R,5S,6R)-4-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda~5~-dioxastibinan-2-yl}oxy)-5-hydroxy-6-[(1R)-1-hydroxy-2-oxidoethyl]-2-oxo-1,3,2lambda~5~-dioxast\nibinane-4-carboxylate--water (3/1/9)","Molecular Formula":"C12H35Na3O26Sb2","SMILES":"O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb](=O)(O[Sb]2(=O)O[C@H]([C@@H](O)[C@]([H])(O2)[C@H](O)C[O-])C([O-])=O)O[C@H]([C@H]1O)C([O-])=O)[C@H](O)CO","InChI":"InChI=1S/C6H10O7.C6H9O7.3Na.9H2O.3O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2-5,7-8,10H,1H2,(H,12,13);2-5,8,10H,1H2,(H,12,13);;;;9*1H2;;;;;/q-2;-3;3*+1;;;;;;;;;;;;;2*+2/p-2/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1","InChIKey":"YULOXSGQUSZUMS-UZVLBLASSA-L","Average Mass":907.875,"Monoisotopic Mass":905.91858}
{"CAS":"68-54-2","Substance Name":"5beta-Dihydrocortisone","IUPAC Name":"17,21-Dihydroxy-5beta-pregnane-3,11,20-trione","Molecular Formula":"C21H30O5","SMILES":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1","InChIKey":"YCLWEYIBFOLMEM-FNLRALKVSA-N","Average Mass":362.466,"Monoisotopic Mass":362.20932}
{"CAS":"578-66-5","Substance Name":"8-Quinolinamine","IUPAC Name":"Quinolin-8-amine","Molecular Formula":"C9H8N2","SMILES":"NC1=C2N=CC=CC2=CC=C1","InChI":"InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2","InChIKey":"WREVVZMUNPAPOV-UHFFFAOYSA-N","Average Mass":144.177,"Monoisotopic Mass":144.06875}
{"CAS":"502-42-1","Substance Name":"Cycloheptanone","IUPAC Name":"Cycloheptanone","Molecular Formula":"C7H12O","SMILES":"O=C1CCCCCC1","InChI":"InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2","InChIKey":"CGZZMOTZOONQIA-UHFFFAOYSA-N","Average Mass":112.172,"Monoisotopic Mass":112.08881}
{"CAS":"7783-83-7","Substance Name":"Ferric ammonium sulfate","IUPAC Name":"Ammonium iron(3+) sulfate--water (1/1/2/12)","Molecular Formula":"FeH28NO20S2","SMILES":"[NH4+].O.O.O.O.O.O.O.O.O.O.O.O.[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/Fe.H3N.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;1H3;2*(H2,1,2,3,4);12*1H2/q+3;;;;;;;;;;;;;;;/p-3","InChIKey":"LCPUDZUWZDSKMX-UHFFFAOYSA-K","Average Mass":482.18,"Monoisotopic Mass":481.99955}
{"CAS":"3380-34-5","Substance Name":"Triclosan","IUPAC Name":"5-Chloro-2-(2,4-dichlorophenoxy)phenol","Molecular Formula":"C12H7Cl3O2","SMILES":"OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1","InChI":"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H","InChIKey":"XEFQLINVKFYRCS-UHFFFAOYSA-N","Average Mass":289.54,"Monoisotopic Mass":287.95116}
{"CAS":"22668-01-5","Substance Name":"Etandazole","IUPAC Name":"N-(2-Hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamide","Molecular Formula":"C7H10N4O4","SMILES":"OCCNC(=O)CN1C=CN=C1[N+]([O-])=O","InChI":"InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)","InChIKey":"WCDWBPCFGJXFJZ-UHFFFAOYSA-N","Average Mass":214.181,"Monoisotopic Mass":214.0702}
{"CAS":"220551-92-8","Substance Name":"N-(2,5-Dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide","IUPAC Name":"N-[(2,5-Dimethoxyphenyl)methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide","Molecular Formula":"C23H22FNO4","SMILES":"COC1=CC(CN(C(C)=O)C2=C(OC3=CC=CC=C3)C=CC(F)=C2)=C(OC)C=C1","InChI":"InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3","InChIKey":"DCRZYADKQRHHSF-UHFFFAOYSA-N","Average Mass":395.43,"Monoisotopic Mass":395.15329}
{"CAS":"434-13-9","Substance Name":"Lithocholic acid","IUPAC Name":"3alpha-Hydroxy-5beta-cholan-24-oic acid","Molecular Formula":"C24H40O3","SMILES":"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1","InChIKey":"SMEROWZSTRWXGI-HVATVPOCSA-N","Average Mass":376.581,"Monoisotopic Mass":376.29775}
{"CAS":"4149-60-4","Substance Name":"Ammonium perfluorononanoate","IUPAC Name":"Ammonium heptadecafluorononanoate","Molecular Formula":"C9H4F17NO2","SMILES":"[NH4+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C9HF17O2.H3N/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;/h(H,27,28);1H3","InChIKey":"ORBBVPFDROYXQS-UHFFFAOYSA-N","Average Mass":481.109,"Monoisotopic Mass":480.99706}
{"CAS":"133865-88-0","Substance Name":"Priralfinamide","IUPAC Name":"N~2~-({4-[(2-Fluorophenyl)methoxy]phenyl}methyl)-L-alaninamide","Molecular Formula":"C17H19FN2O2","SMILES":"C[C@H](NCC1=CC=C(OCC2=CC=CC=C2F)C=C1)C(N)=O","InChI":"InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1","InChIKey":"BHJIBOFHEFDSAU-LBPRGKRZSA-N","Average Mass":302.349,"Monoisotopic Mass":302.14306}
{"CAS":"13820-95-6","Substance Name":"Chloropentaamminerhodium dichloride","IUPAC Name":"Pentaammine(chlorido)rhodium(2+) dichloride","Molecular Formula":"Cl3H15N5Rh","SMILES":"N.N.N.N.N.[Cl-].[Cl-].Cl[Rh++]","InChI":"InChI=1S/3ClH.5H3N.Rh/h3*1H;5*1H3;/q;;;;;;;;+3/p-3","InChIKey":"ICJGGTVWZZBROS-UHFFFAOYSA-K","Average Mass":294.41,"Monoisotopic Mass":292.9448}
{"CAS":"52549-17-4","Substance Name":"Pranoprofen","IUPAC Name":"2-(5H-[1]Benzopyrano[2,3-b]pyridin-7-yl)propanoic acid","Molecular Formula":"C15H13NO3","SMILES":"CC(C(O)=O)C1=CC2=C(OC3=NC=CC=C3C2)C=C1","InChI":"InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)","InChIKey":"TVQZAMVBTVNYLA-UHFFFAOYSA-N","Average Mass":255.273,"Monoisotopic Mass":255.08954}
{"CAS":"207740-37-2","Substance Name":"1-(2,5-Dimethoxy-3,4-dimethylphenyl)propan-2-amine","IUPAC Name":"1-(2,5-Dimethoxy-3,4-dimethylphenyl)propan-2-amine","Molecular Formula":"C13H21NO2","SMILES":"COC1=C(C)C(C)=C(OC)C(CC(C)N)=C1","InChI":"InChI=1/C13H21NO2/c1-8(14)6-11-7-12(15-4)9(2)10(3)13(11)16-5/h7-8H,6,14H2,1-5H3","InChIKey":"RBZXVDSILZXPDM-UHFFFAOYSA-N","Average Mass":223.316,"Monoisotopic Mass":223.15723}
{"CAS":"132-21-8","Substance Name":"Dexbrompheniramine","IUPAC Name":"(3S)-3-(4-Bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine","Molecular Formula":"C16H19BrN2","SMILES":"CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1","InChI":"InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1","InChIKey":"ZDIGNSYAACHWNL-HNNXBMFYSA-N","Average Mass":319.246,"Monoisotopic Mass":318.07316}
{"CAS":"81-30-1","Substance Name":"Naphthalenetetracarboxylic dianhydride","IUPAC Name":"Naphtho[1,8-cd:4,5-c'd']dipyran-1,3,6,8-tetrone","Molecular Formula":"C14H4O6","SMILES":"O=C1OC(=O)C2=C3C1=CC=C1C(=O)OC(=O)C(C=C2)=C31","InChI":"InChI=1S/C14H4O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h1-4H","InChIKey":"YTVNOVQHSGMMOV-UHFFFAOYSA-N","Average Mass":268.18,"Monoisotopic Mass":268.00079}
{"CAS":"1424-00-6","Substance Name":"Mesterolone","IUPAC Name":"17beta-Hydroxy-1alpha-methyl-5alpha-androstan-3-one","Molecular Formula":"C20H32O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C[C@H](C)[C@]12C","InChI":"InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","InChIKey":"UXYRZJKIQKRJCF-TZPFWLJSSA-N","Average Mass":304.474,"Monoisotopic Mass":304.24023}
{"CAS":"86273-92-9","Substance Name":"Tolufazepam","IUPAC Name":"7-Chloro-5-(2-chlorophenyl)-1-[2-(4-methylbenzene-1-sulfonyl)ethyl]-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C24H20Cl2N2O3S","SMILES":"CC1=CC=C(C=C1)S(=O)(=O)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C24H20Cl2N2O3S/c1-16-6-9-18(10-7-16)32(30,31)13-12-28-22-11-8-17(25)14-20(22)24(27-15-23(28)29)19-4-2-3-5-21(19)26/h2-11,14H,12-13,15H2,1H3","InChIKey":"FFZOBTGTWSRRMB-UHFFFAOYSA-N","Average Mass":487.4,"Monoisotopic Mass":486.05717}
{"CAS":"467-18-5","Substance Name":"Myrophine [INN:BAN:DCF]","IUPAC Name":"3-(Benzyloxy)-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-yl tetradecanoate","Molecular Formula":"C38H51NO4","SMILES":"CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OCC1=CC=CC=C1)C=C4","InChI":"InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1","InChIKey":"GODGZZGKTZQSAL-VXFFQEMOSA-N","Average Mass":585.829,"Monoisotopic Mass":585.38181}
{"CAS":"52-01-7","Substance Name":"Spironolactone","IUPAC Name":"S-[(1R,3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-Dimethyl-5',7-dioxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-4-yl] ethanethioate","Molecular Formula":"C24H32O4S","SMILES":"[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)SC(C)=O","InChI":"InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1","InChIKey":"LXMSZDCAJNLERA-ZHYRCANASA-N","Average Mass":416.58,"Monoisotopic Mass":416.20213}
{"CAS":"627-11-2","Substance Name":"2-Chloroethyl chloroformate","IUPAC Name":"2-Chloroethyl carbonochloridate","Molecular Formula":"C3H4Cl2O2","SMILES":"ClCCOC(Cl)=O","InChI":"InChI=1S/C3H4Cl2O2/c4-1-2-7-3(5)6/h1-2H2","InChIKey":"SVDDJQGVOFZBNX-UHFFFAOYSA-N","Average Mass":142.96,"Monoisotopic Mass":141.95883}
{"CAS":"153-00-4","Substance Name":"Methenolone","IUPAC Name":"17beta-Hydroxy-1-methyl-5alpha-androst-1-en-3-one","Molecular Formula":"C20H30O2","SMILES":"CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C","InChI":"InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1","InChIKey":"ANJQEDFWRSLVBR-VHUDCFPWSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"115256-11-6","Substance Name":"Dofetilide","IUPAC Name":"N-(4-{2-[(2-{4-[(Methanesulfonyl)amino]phenoxy}ethyl)(methyl)amino]ethyl}phenyl)methanesulfonamide","Molecular Formula":"C19H27N3O5S2","SMILES":"CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1","InChI":"InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3","InChIKey":"IXTMWRCNAAVVAI-UHFFFAOYSA-N","Average Mass":441.56,"Monoisotopic Mass":441.13921}
{"CAS":"34199-35-4","Substance Name":"1-Hydroxy-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde","IUPAC Name":"1-Hydroxy-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde","Molecular Formula":"C8H9NO2","SMILES":"OC1CCN2C=CC(C=O)=C12","InChI":"InChI=1S/C8H9NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,3,5,7,11H,2,4H2","InChIKey":"QJXKHTIRIREIAG-UHFFFAOYSA-N","Average Mass":151.165,"Monoisotopic Mass":151.06333}
{"CAS":"151-21-3","Substance Name":"Sodium dodecyl sulfate","IUPAC Name":"Sodium dodecyl sulfate","Molecular Formula":"C12H25NaO4S","SMILES":"[Na+].CCCCCCCCCCCCOS([O-])(=O)=O","InChI":"InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1","InChIKey":"DBMJMQXJHONAFJ-UHFFFAOYSA-M","Average Mass":288.38,"Monoisotopic Mass":288.13713}
{"CAS":"1610943-06-0","Substance Name":"Emicizumab"}
{"CAS":"68-19-9","Substance Name":"Vitamin B12","IUPAC Name":"Cobalt(3+) cyanide (2R,3S,4R,5S)-5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl (2R)-1-{3-[(1R,2R,3R,4R,5Z,8S,10Z,13S,14S,15Z,18S,19S)-3,14,19-tris(2-amino-2-oxoethyl)-8,\n13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-23-id-4-yl]propanamido}propan-2-y\nl phosphate (1/1/1) (non-preferred name)","Molecular Formula":"C63H88CoN14O14P","SMILES":"[Co+3].[C-]#N.[H]C1(O)[C@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])[N-]\\C2=C(C)/C2=N/C(=C\\C4=N\\C(=C(C)/C5=N[C@]3(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)\\[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)/C(C)(C)[C@@H]2CCC(N)=O)[C@@H](CO)O[C@@H]1N1C=NC2=C1C=C(C)C(C)=C2","InChI":"InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56-,57+,59-,60+,61+,62+;;/m1../s1","InChIKey":"FDJOLVPMNUYSCM-SYUKHSAKSA-L","Average Mass":1355.388,"Monoisotopic Mass":1354.5674}
{"CAS":"6159-55-3","Substance Name":"(R)-1,2,3,9-Tetrahydropyrrolo(2,1-b)quinazolin-3-ol","Molecular Formula":"C11H12N2O","SMILES":"O[C@H]1CCN2CC3=C(C=CC=C3)N=C12","InChI":"InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1","InChIKey":"YIICVSCAKJMMDJ-JTQLQIEISA-N","Average Mass":188.23,"Monoisotopic Mass":188.09496}
{"CAS":"66535-86-2","Substance Name":"[1,2,4]Triazolo[5,1-a]isoquinoline, 2-(4-chlorophenyl)-","IUPAC Name":"2-(4-Chlorophenyl)[1,2,4]triazolo[5,1-a]isoquinoline","Molecular Formula":"C16H10ClN3","SMILES":"ClC1=CC=C(C=C1)C1=NN2C=CC3=CC=CC=C3C2=N1","InChI":"InChI=1S/C16H10ClN3/c17-13-7-5-12(6-8-13)15-18-16-14-4-2-1-3-11(14)9-10-20(16)19-15/h1-10H","InChIKey":"DGWUVKLBXCWNTA-UHFFFAOYSA-N","Average Mass":279.73,"Monoisotopic Mass":279.05633}
{"CAS":"498-24-8","Substance Name":"2-Butenedioic acid, 2-methyl-, (2E)-","IUPAC Name":"(2E)-2-Methylbut-2-enedioic acid","Molecular Formula":"C5H6O4","SMILES":"C\\C(=C/C(O)=O)C(O)=O","InChI":"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+","InChIKey":"HNEGQIOMVPPMNR-NSCUHMNNSA-N","Average Mass":130.099,"Monoisotopic Mass":130.02661}
{"CAS":"40246-10-4","Substance Name":"Glycitin","IUPAC Name":"3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C22H22O10","SMILES":"COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1","InChIKey":"OZBAVEKZGSOMOJ-MIUGBVLSSA-N","Average Mass":446.408,"Monoisotopic Mass":446.1213}
{"CAS":"7620-77-1","Substance Name":"Octadecanoic acid, 12-hydroxy-, monolithium salt","IUPAC Name":"Lithium 12-hydroxyoctadecanoate","Molecular Formula":"C18H35LiO3","SMILES":"[Li+].CCCCCCC(O)CCCCCCCCCCC([O-])=O","InChI":"InChI=1/C18H36O3.Li/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1","InChIKey":"FPLIHVCWSXLMPX-UHFFFAOYSA-M","Average Mass":306.42,"Monoisotopic Mass":306.27462}
{"CAS":"23282-20-4","Substance Name":"Nivalenol","IUPAC Name":"3alpha,4beta,7alpha,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one","Molecular Formula":"C15H20O7","SMILES":"CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]33CO3)[C@@]2(CO)[C@H](O)C1=O","InChI":"InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1","InChIKey":"UKOTXHQERFPCBU-XBXCNEFVSA-N","Average Mass":312.318,"Monoisotopic Mass":312.1209}
{"CAS":"13465-61-7","Substance Name":"Scandium sulfate (Sc2(SO4)3)","IUPAC Name":"Scandium sulfate (2/3)","Molecular Formula":"O12S3Sc2","SMILES":"[Sc+3].[Sc+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/3H2O4S.2Sc/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6","InChIKey":"QHYMYKHVGWATOS-UHFFFAOYSA-H","Average Mass":378.08,"Monoisotopic Mass":377.767}
{"CAS":"59804-37-4","Substance Name":"Tenoxicam","IUPAC Name":"4-Hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-1,2-dihydro-1lambda~6~-thieno[2,3-e][1,2]thiazine-3-carboxamide","Molecular Formula":"C13H11N3O4S2","SMILES":"CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O","InChI":"InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)","InChIKey":"LZNWYQJJBLGYLT-UHFFFAOYSA-N","Average Mass":337.37,"Monoisotopic Mass":337.0191}
{"CAS":"593-88-4","Substance Name":"Arsine, trimethyl-","IUPAC Name":"Trimethylarsane","Molecular Formula":"C3H9As","SMILES":"C[As](C)C","InChI":"InChI=1S/C3H9As/c1-4(2)3/h1-3H3","InChIKey":"HTDIUWINAKAPER-UHFFFAOYSA-N","Average Mass":120.027,"Monoisotopic Mass":119.99202}
{"CAS":"557-91-5","Substance Name":"Ethylidene bromide","IUPAC Name":"1,1-Dibromoethane","Molecular Formula":"C2H4Br2","SMILES":"CC(Br)Br","InChI":"InChI=1S/C2H4Br2/c1-2(3)4/h2H,1H3","InChIKey":"APQIUTYORBAGEZ-UHFFFAOYSA-N","Average Mass":187.862,"Monoisotopic Mass":185.86798}
{"CAS":"170277-31-3","Substance Name":"Infliximab"}
{"CAS":"10465-78-8","Substance Name":"N,N,N′,N′-Tetramethylazodicarboxamide","IUPAC Name":"N~1~,N~1~,N~2~,N~2~-Tetramethyldiazene-1,2-dicarboxamide","Molecular Formula":"C6H12N4O2","SMILES":"CN(C)C(=O)N=NC(=O)N(C)C","InChI":"InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3","InChIKey":"VLSDXINSOMDCBK-UHFFFAOYSA-N","Average Mass":172.188,"Monoisotopic Mass":172.09603}
{"CAS":"20758-68-3","Substance Name":"Californium(III) bromide","Molecular Formula":"Br3Cf","SMILES":"[Br-].[Br-].[Br-].[Cf+3]","InChI":"InChI=1S/3BrH.Cf/h3*1H;/q;;;+3/p-3","InChIKey":"ZCUARTOPSAIKRO-UHFFFAOYSA-K","Average Mass":490.712,"Monoisotopic Mass":487.755}
{"CAS":"2570-26-5","Substance Name":"Pentadecylamine","IUPAC Name":"Pentadecan-1-amine","Molecular Formula":"C15H33N","SMILES":"CCCCCCCCCCCCCCCN","InChI":"InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3","InChIKey":"JPZYXGPCHFZBHO-UHFFFAOYSA-N","Average Mass":227.436,"Monoisotopic Mass":227.2613}
{"CAS":"52315-07-8","Substance Name":"Cypermethrin","IUPAC Name":"Cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate","Molecular Formula":"C22H19Cl2NO3","SMILES":"CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1","InChI":"InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3","InChIKey":"KAATUXNTWXVJKI-UHFFFAOYSA-N","Average Mass":416.3,"Monoisotopic Mass":415.0742}
{"CAS":"115-79-7","Substance Name":"Ambenonium chloride","IUPAC Name":"N,N'-[(1,2-Dioxoethane-1,2-diyl)bis(azanediylethane-2,1-diyl)]bis{N-[(2-chlorophenyl)methyl]-N-ethylethan-1-aminium} dichloride","Molecular Formula":"C28H42Cl4N4O2","SMILES":"[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=C(Cl)C=CC=C1)CC1=C(Cl)C=CC=C1","InChI":"InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H","InChIKey":"DXUUXWKFVDVHIK-UHFFFAOYSA-N","Average Mass":608.47,"Monoisotopic Mass":606.20619}
{"CAS":"373-68-2","Substance Name":"Methanaminium, N,N,N-trimethyl-, fluoride (1:1)","IUPAC Name":"N,N,N-Trimethylmethanaminium fluoride","Molecular Formula":"C4H12FN","SMILES":"[F-].C[N+](C)(C)C","InChI":"InChI=1S/C4H12N.FH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1","InChIKey":"GTDKXDWWMOMSFL-UHFFFAOYSA-M","Average Mass":93.145,"Monoisotopic Mass":93.09538}
{"CAS":"74885-09-9","Substance Name":"3-(2-Aminoethyl)-1H-indole-5-carboximidic acid","IUPAC Name":"3-(2-Aminoethyl)-1H-indole-5-carboximidic acid","Molecular Formula":"C11H13N3O","SMILES":"NCCC1=CNC2=C1C=C(C=C2)C(O)=N","InChI":"InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)","InChIKey":"WKZLNEWVIAGNAW-UHFFFAOYSA-N","Average Mass":203.245,"Monoisotopic Mass":203.10586}
{"CAS":"87977-28-4","Substance Name":"3-Iodoprop-1-ynyl N-butylcarbamate","IUPAC Name":"3-Iodoprop-1-yn-1-yl butylcarbamate","Molecular Formula":"C8H12INO2","SMILES":"CCCCNC(=O)OC#CCI","InChI":"InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)","InChIKey":"DNKGZSOYWMQDTK-UHFFFAOYSA-N","Average Mass":281.093,"Monoisotopic Mass":280.99127}
{"CAS":"922-55-4","Substance Name":"L-Lanthionine","IUPAC Name":"S-[(2R)-2-Amino-2-carboxyethyl]-L-cysteine","Molecular Formula":"C6H12N2O4S","SMILES":"N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O","InChI":"InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","InChIKey":"DWPCPZJAHOETAG-IMJSIDKUSA-N","Average Mass":208.23,"Monoisotopic Mass":208.05178}
{"CAS":"34816-55-2","Substance Name":"Moxestrol","IUPAC Name":"11beta-Methoxy-17alpha-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol","Molecular Formula":"C21H26O3","SMILES":"CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=C(C=CC(O)=C3)[C@@H]12","InChI":"InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1","InChIKey":"MTMZZIPTQITGCY-OLGWUGKESA-N","Average Mass":326.436,"Monoisotopic Mass":326.1882}
{"CAS":"50370-12-2","Substance Name":"Cefadroxil","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H17N3O5S","SMILES":"[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1","InChIKey":"BOEGTKLJZSQCCD-UEKVPHQBSA-N","Average Mass":363.39,"Monoisotopic Mass":363.08889}
{"CAS":"18099-45-1","Substance Name":"Boranylborane","Molecular Formula":"B2H4","SMILES":"[H]B([H])B([H])[H]","InChI":"InChI=1S/B2H4/c1-2/h1-2H2","InChIKey":"QSJRRLWJRLPVID-UHFFFAOYSA-N","Average Mass":25.65,"Monoisotopic Mass":26.04991}
{"CAS":"123-98-8","Substance Name":"Nonanedioyl dichloride","IUPAC Name":"Nonanedioyl dichloride","Molecular Formula":"C9H14Cl2O2","SMILES":"ClC(=O)CCCCCCCC(Cl)=O","InChI":"InChI=1S/C9H14Cl2O2/c10-8(12)6-4-2-1-3-5-7-9(11)13/h1-7H2","InChIKey":"HGEVGSTXQGZPCL-UHFFFAOYSA-N","Average Mass":225.11,"Monoisotopic Mass":224.03708}
{"CAS":"4759-48-2","Substance Name":"13-cis Retinoic acid","IUPAC Name":"(13cis)-Retinoic acid","Molecular Formula":"C20H28O2","SMILES":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\\C(O)=O","InChI":"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-","InChIKey":"SHGAZHPCJJPHSC-XFYACQKRSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"130-86-9","Substance Name":"Protopine","IUPAC Name":"7-Methyl-6,8,9,16-tetrahydro-4H,12H-bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one","Molecular Formula":"C20H19NO5","SMILES":"CN1CCC2=CC3=C(OCO3)C=C2C(=O)CC2=C(C1)C1=C(OCO1)C=C2","InChI":"InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3","InChIKey":"GPTFURBXHJWNHR-UHFFFAOYSA-N","Average Mass":353.374,"Monoisotopic Mass":353.12632}
{"CAS":"13675-18-8","Substance Name":"Tetrahydroxydiboron","IUPAC Name":"Diborane-1,1,2,2-tetrol","Molecular Formula":"B2H4O4","SMILES":"OB(O)B(O)O","InChI":"InChI=1S/B2H4O4/c3-1(4)2(5)6/h3-6H","InChIKey":"SKOWZLGOFVSKLB-UHFFFAOYSA-N","Average Mass":89.65,"Monoisotopic Mass":90.02957}
{"CAS":"NOCAS_1018796","Substance Name":"Montréalone","IUPAC Name":"2,3-Dihydro-1,4,2lambda~5~-oxazaphosphol-4-ium-3-ide","Molecular Formula":"C2H6NOP","SMILES":"[H]P1([H])([H])[CH-][NH+]=CO1","InChI":"InChI=1S/C2H6NOP/c1-3-2-5-4-1/h1-3H,5H3","InChIKey":"AOONJDOJBUACNG-UHFFFAOYSA-N","Average Mass":91.05,"Monoisotopic Mass":91.0187}
{"CAS":"NOCAS_1031824","Substance Name":"3,4,8-Trimethoxyphenanthrene-2,5-diol","Molecular Formula":"C17H16O5","SMILES":"COC1=CC=C(O)C2=C3C(OC)=C(OC)C(O)=CC3=CC=C12","InChI":"InChI=1S/C17H16O5/c1-20-13-7-6-11(18)15-10(13)5-4-9-8-12(19)16(21-2)17(22-3)14(9)15/h4-8,18-19H,1-3H3","InChIKey":"RWWKZMYUOWSSPW-UHFFFAOYSA-N","Average Mass":300.31,"Monoisotopic Mass":300.09977}
{"CAS":"53-00-9","Substance Name":"7-alpha-Hydroxydehydroepiandrosterone","IUPAC Name":"3beta,7alpha-Dihydroxyandrost-5-en-17-one","Molecular Formula":"C19H28O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@H]1[C@@]2([H])[C@H](O)C=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1","InChIKey":"OLPSAOWBSPXZEA-JIEICEMKSA-N","Average Mass":304.43,"Monoisotopic Mass":304.20385}
{"CAS":"29028-02-2","Substance Name":"Azalein","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxyhexopyranoside","Molecular Formula":"C22H22O11","SMILES":"COC1=CC(O)=CC2=C1C(=O)C(OC1OC(C)C(O)C(O)C1O)=C(O2)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-13(30-2)6-10(23)7-14(15)32-20(21)9-3-4-11(24)12(25)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3","InChIKey":"FYSMTINDJSASRR-UHFFFAOYSA-N","Average Mass":462.407,"Monoisotopic Mass":462.11621}
{"CAS":"75-68-3","Substance Name":"1-Chloro-1,1-difluoroethane","IUPAC Name":"1-Chloro-1,1-difluoroethane","Molecular Formula":"C2H3ClF2","SMILES":"CC(F)(F)Cl","InChI":"InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3","InChIKey":"BHNZEZWIUMJCGF-UHFFFAOYSA-N","Average Mass":100.49,"Monoisotopic Mass":99.98913}
{"CAS":"75-50-3","Substance Name":"Trimethylamine","IUPAC Name":"N,N-Dimethylmethanamine","Molecular Formula":"C3H9N","SMILES":"CN(C)C","InChI":"InChI=1S/C3H9N/c1-4(2)3/h1-3H3","InChIKey":"GETQZCLCWQTVFV-UHFFFAOYSA-N","Average Mass":59.112,"Monoisotopic Mass":59.0735}
{"CAS":"3465-72-3","Substance Name":"trans-Urocanic acid","IUPAC Name":"(2E)-3-(1H-Imidazol-4-yl)prop-2-enoic acid","Molecular Formula":"C6H6N2O2","SMILES":"OC(=O)\\C=C\\C1=CNC=N1","InChI":"InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+","InChIKey":"LOIYMIARKYCTBW-OWOJBTEDSA-N","Average Mass":138.126,"Monoisotopic Mass":138.04293}
{"CAS":"22059-21-8","Substance Name":"1-Aminocyclopropane-1-carboxylic acid","IUPAC Name":"1-Aminocyclopropane-1-carboxylic acid","Molecular Formula":"C4H7NO2","SMILES":"NC1(CC1)C(O)=O","InChI":"InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)","InChIKey":"PAJPWUMXBYXFCZ-UHFFFAOYSA-N","Average Mass":101.105,"Monoisotopic Mass":101.04768}
{"CAS":"83-56-7","Substance Name":"1,5-Dihydroxynaphthalene","IUPAC Name":"Naphthalene-1,5-diol","Molecular Formula":"C10H8O2","SMILES":"OC1=CC=CC2=C(O)C=CC=C12","InChI":"InChI=1S/C10H8O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6,11-12H","InChIKey":"BOKGTLAJQHTOKE-UHFFFAOYSA-N","Average Mass":160.172,"Monoisotopic Mass":160.05243}
{"CAS":"76-58-4","Substance Name":"Ethylmorphine","IUPAC Name":"3-Ethoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol","Molecular Formula":"C19H23NO3","SMILES":"[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2O","InChI":"InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1","InChIKey":"OGDVEMNWJVYAJL-LEPYJNQMSA-N","Average Mass":313.397,"Monoisotopic Mass":313.16779}
{"CAS":"1801338-24-8","Substance Name":"AB-PICA","Molecular Formula":"C19H27N3O2","SMILES":"CCCCCN1C=C(C(=O)N[C@@H](C(C)C)C(N)=O)C2=C1C=CC=C2","InChI":"InChI=1S/C19H27N3O2/c1-4-5-8-11-22-12-15(14-9-6-7-10-16(14)22)19(24)21-17(13(2)3)18(20)23/h6-7,9-10,12-13,17H,4-5,8,11H2,1-3H3,(H2,20,23)(H,21,24)/t17-/m0/s1","InChIKey":"GOLDNQQANLFVSP-KRWDZBQOSA-N","Average Mass":329.444,"Monoisotopic Mass":329.21033}
{"CAS":"60-82-2","Substance Name":"3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one","IUPAC Name":"3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one","Molecular Formula":"C15H14O5","SMILES":"OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1","InChI":"InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2","InChIKey":"VGEREEWJJVICBM-UHFFFAOYSA-N","Average Mass":274.272,"Monoisotopic Mass":274.08412}
{"CAS":"2086-83-1","Substance Name":"Berberine","IUPAC Name":"9,10-Dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium","Molecular Formula":"C20H18NO4","SMILES":"COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC","InChI":"InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1","InChIKey":"YBHILYKTIRIUTE-UHFFFAOYSA-N","Average Mass":336.366,"Monoisotopic Mass":336.12303}
{"CAS":"NOCAS_859380","Substance Name":"2-(1-Carboxyundecyl)-5-oxooxolane-2-carboxylic acid","IUPAC Name":"2-(1-Carboxyundecyl)-5-oxooxolane-2-carboxylic acid","Molecular Formula":"C17H28O6","SMILES":"CCCCCCCCCCC(C(O)=O)C1(CCC(=O)O1)C(O)=O","InChI":"InChI=1/C17H28O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h13H,2-12H2,1H3,(H,19,20)(H,21,22)","InChIKey":"TUXHHVJPGQUPCF-UHFFFAOYSA-N","Average Mass":328.405,"Monoisotopic Mass":328.18859}
{"CAS":"505-60-2","Substance Name":"Bis-(2-chloroethyl)sulfide","IUPAC Name":"1-Chloro-2-[(2-chloroethyl)sulfanyl]ethane","Molecular Formula":"C4H8Cl2S","SMILES":"ClCCSCCCl","InChI":"InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2","InChIKey":"QKSKPIVNLNLAAV-UHFFFAOYSA-N","Average Mass":159.07,"Monoisotopic Mass":157.97238}
{"CAS":"527-69-5","Substance Name":"2-Furancarbonyl chloride","IUPAC Name":"Furan-2-carbonyl chloride","Molecular Formula":"C5H3ClO2","SMILES":"ClC(=O)C1=CC=CO1","InChI":"InChI=1S/C5H3ClO2/c6-5(7)4-2-1-3-8-4/h1-3H","InChIKey":"OFTKFKYVSBNYEC-UHFFFAOYSA-N","Average Mass":130.53,"Monoisotopic Mass":129.98216}
{"CAS":"101-93-9","Substance Name":"Phenacaine","IUPAC Name":"N,N'-Bis(4-ethoxyphenyl)ethanimidamide","Molecular Formula":"C18H22N2O2","SMILES":"CCOC1=CC=C(NC(C)=NC2=CC=C(OCC)C=C2)C=C1","InChI":"InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20)","InChIKey":"QXDAEKSDNVPFJG-UHFFFAOYSA-N","Average Mass":298.386,"Monoisotopic Mass":298.16813}
{"CAS":"733717-87-8","Substance Name":"(2S)-5,5-Dimethyl-2-morpholineacetic acid","Molecular Formula":"C8H15NO3","SMILES":"CC1(C)CO[C@@H](CC(O)=O)CN1","InChI":"InChI=1S/C8H15NO3/c1-8(2)5-12-6(4-9-8)3-7(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1","InChIKey":"SEYCKMQSPUVYEF-LURJTMIESA-N","Average Mass":173.212,"Monoisotopic Mass":173.10519}
{"CAS":"61-49-4","Substance Name":"N-Methyltryptamine","IUPAC Name":"2-(1H-Indol-3-yl)-N-methylethan-1-amine","Molecular Formula":"C11H14N2","SMILES":"CNCCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3","InChIKey":"NCIKQJBVUNUXLW-UHFFFAOYSA-N","Average Mass":174.247,"Monoisotopic Mass":174.1157}
{"CAS":"125-13-3","Substance Name":"Oxyphenisatin","IUPAC Name":"3,3-Bis(4-hydroxyphenyl)-1,3-dihydro-2H-indol-2-one","Molecular Formula":"C20H15NO3","SMILES":"OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(O)C=C1","InChI":"InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)","InChIKey":"SJDACOMXKWHBOW-UHFFFAOYSA-N","Average Mass":317.344,"Monoisotopic Mass":317.10519}
{"CAS":"102577-25-3","Substance Name":"Neuromedin N","IUPAC Name":"L-Lysyl-L-isoleucyl-L-prolyl-L-tyrosyl-L-isoleucyl-L-leucine","Molecular Formula":"C38H63N7O8","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O","InChI":"InChI=1S/C38H63N7O8/c1-7-23(5)31(36(50)42-29(38(52)53)20-22(3)4)43-34(48)28(21-25-14-16-26(46)17-15-25)41-35(49)30-13-11-19-45(30)37(51)32(24(6)8-2)44-33(47)27(40)12-9-10-18-39/h14-17,22-24,27-32,46H,7-13,18-21,39-40H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,52,53)/t23-,24-,27-,28-,29-,30-,31-,32-/m0/s1","InChIKey":"RZMLVIHXZGQADB-YLUGYNJDSA-N","Average Mass":745.963,"Monoisotopic Mass":745.47381}
{"CAS":"18472-89-4","Substance Name":"Cresyl violet","IUPAC Name":"5-Amino-9-(dimethylamino)-10-methylbenzo[a]phenoxazin-7-ium chloride","Molecular Formula":"C19H18ClN3O","SMILES":"[Cl-].CN(C)C1=CC2=[O+]C3=CC(N)=C4C=CC=CC4=C3N=C2C=C1C","InChI":"InChI=1S/C19H18N3O.ClH/c1-11-8-15-17(10-16(11)22(2)3)23-18-9-14(20)12-6-4-5-7-13(12)19(18)21-15;/h4-10H,20H2,1-3H3;1H/q+1;/p-1","InChIKey":"ABASSERKNXVFAX-UHFFFAOYSA-M","Average Mass":339.82,"Monoisotopic Mass":339.11384}
{"CAS":"103577-45-3","Substance Name":"Lansoprazole","IUPAC Name":"2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-benzimidazole","Molecular Formula":"C16H14F3N3O2S","SMILES":"CC1=C(CS(=O)C2=NC3=CC=CC=C3N2)N=CC=C1OCC(F)(F)F","InChI":"InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)","InChIKey":"MJIHNNLFOKEZEW-UHFFFAOYSA-N","Average Mass":369.36,"Monoisotopic Mass":369.07588}
{"CAS":"7380-40-7","Substance Name":"Bergamottin","IUPAC Name":"4-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one","Molecular Formula":"C21H22O4","SMILES":"CC(C)=CCC\\C(C)=C\\COC1=C2C=COC2=CC2=C1C=CC(=O)O2","InChI":"InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+","InChIKey":"DBMJZOMNXBSRED-OQLLNIDSSA-N","Average Mass":338.403,"Monoisotopic Mass":338.15181}
{"CAS":"12040-44-7","Substance Name":"Alcian blue","IUPAC Name":"Copper(2+) 2,9,16,24-tetrakis({[(dimethylamino)(dimethyliminio)methyl]sulfanyl}methyl)-5H,28H-phthalocyanine-29,31-diide chloride (1/1/4)","Molecular Formula":"C56H70Cl4CuN16S4","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Cu++].CN(C)C(SCC1=CC2=C(C=C1)C1[N-]C2\\N=C2/N=C(/N=C3\\[N-]\\C(=N/C4=N/C(=N\\1)/C1=C4C=CC(CSC(N(C)C)=[N+](C)C)=C1)C1=C3C=CC(CSC(N(C)C)=[N+](C)C)=C1)C1=C2C=C(CSC(N(C)C)=[N+](C)C)C=C1)=[N+](C)C","InChI":"InChI=1S/C56H70N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28,48,52H,29-32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4","InChIKey":"OBSNQDWGQFWBKH-UHFFFAOYSA-J","Average Mass":1300.87,"Monoisotopic Mass":1297.29023}
{"CAS":"3381-88-2","Substance Name":"Methasterone","IUPAC Name":"17beta-Hydroxy-2alpha,17alpha-dimethyl-5alpha-androstan-3-one","Molecular Formula":"C21H34O2","SMILES":"C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O","InChI":"InChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,19+,20+,21+/m1/s1","InChIKey":"QCWCXSMWLJFBNM-FOVYBZIDSA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"NOCAS_1031837","Substance Name":"Coeloginanthrin","Molecular Formula":"C16H14O5","SMILES":"COC1=C(O)C=C2C(C=CC3=C2C(O)=CC(O)=C3)=C1OC","InChI":"InChI=1S/C16H14O5/c1-20-15-10-4-3-8-5-9(17)6-12(18)14(8)11(10)7-13(19)16(15)21-2/h3-7,17-19H,1-2H3","InChIKey":"RPXPLEKXBFYMQL-UHFFFAOYSA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"154229-18-2","Substance Name":"Abiraterone acetate","IUPAC Name":"17-(Pyridin-3-yl)androsta-5,16-dien-3beta-yl acetate","Molecular Formula":"C26H33NO2","SMILES":"CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C4=CN=CC=C4)[C@@H]3CC=C2C1","InChI":"InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1","InChIKey":"UVIQSJCZCSLXRZ-UBUQANBQSA-N","Average Mass":391.555,"Monoisotopic Mass":391.25113}
{"CAS":"13709-54-1","Substance Name":"(SP-5-21)-Sulfur fluoride oxide (SF4O)","IUPAC Name":"Tetrafluoro(oxo)-lambda~6~-sulfane","Molecular Formula":"F4OS","SMILES":"FS(F)(F)(F)=O","InChI":"InChI=1S/F4OS/c1-6(2,3,4)5","InChIKey":"DUGWRBKBGKTKOX-UHFFFAOYSA-N","Average Mass":124.05,"Monoisotopic Mass":123.9606}
{"CAS":"2250154-64-2","Substance Name":"[Gly2]GLP-2"}
{"CAS":"12024-15-6","Substance Name":"Vanadium-gallium"}
{"CAS":"2921-92-8","Substance Name":"Propatyl nitrate","IUPAC Name":"2,2-Bis[(nitrooxy)methyl]butyl nitrate (non-preferred name)","Molecular Formula":"C6H11N3O9","SMILES":"CCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O","InChI":"InChI=1S/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3","InChIKey":"YZZCJYJBCUJISI-UHFFFAOYSA-N","Average Mass":269.166,"Monoisotopic Mass":269.04953}
{"CAS":"882976-95-6","Substance Name":"Cortistatin A","IUPAC Name":"(1R,2R,3S,5R)-3-(Dimethylamino)-17beta-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol","Molecular Formula":"C30H36N2O3","SMILES":"[H][C@@]12CC[C@H](C3=CC4=C(C=CN=C4)C=C3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C","InChI":"InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1","InChIKey":"KSGZCKSNTAJOJS-DZBMUNJRSA-N","Average Mass":472.629,"Monoisotopic Mass":472.27259}
{"CAS":"80-13-7","Substance Name":"Halazone","IUPAC Name":"4-(Dichlorosulfamoyl)benzoic acid","Molecular Formula":"C7H5Cl2NO4S","SMILES":"OC(=O)C1=CC=C(C=C1)S(=O)(=O)N(Cl)Cl","InChI":"InChI=1S/C7H5Cl2NO4S/c8-10(9)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)","InChIKey":"XPDVQPODLRGWPL-UHFFFAOYSA-N","Average Mass":270.08,"Monoisotopic Mass":268.93163}
{"CAS":"10379-11-0","Substance Name":"Nortetrazepam [INN:DCF]","IUPAC Name":"7-Chloro-5-(cyclohex-1-en-1-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H15ClN2O","SMILES":"ClC1=CC2=C(NC(=O)CN=C2C2=CCCCC2)C=C1","InChI":"InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)","InChIKey":"FDRMSENAXZDFTN-UHFFFAOYSA-N","Average Mass":274.75,"Monoisotopic Mass":274.08729}
{"CAS":"79-41-4","Substance Name":"Methacrylic acid","IUPAC Name":"2-Methylprop-2-enoic acid","Molecular Formula":"C4H6O2","SMILES":"CC(=C)C(O)=O","InChI":"InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)","InChIKey":"CERQOIWHTDAKMF-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"39978-42-2","Substance Name":"2-Thiophenecarboxylic acid, 5-nitro-, 2-[3-(5-nitro-2-furanyl)-2-propen-1-ylidene]hydrazide","IUPAC Name":"5-Nitro-N'-[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]thiophene-2-carbohydrazide","Molecular Formula":"C12H8N4O6S","SMILES":"[O-][N+](=O)C1=CC=C(O1)C=CC=NNC(=O)C1=CC=C(S1)[N+]([O-])=O","InChI":"InChI=1S/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)","InChIKey":"IDUMOVRJNBNOTR-UHFFFAOYSA-N","Average Mass":336.28,"Monoisotopic Mass":336.01646}
{"CAS":"NOCAS_1045684","Substance Name":"VIR-576","Molecular Formula":"C224H322N42O51S2","SMILES":"[H]N([H])CCCC[C@H](N([H])C(=O)CN([H])C(=O)[C@H](CC1=CC=CC=C1)N([H])C(=O)[C@H](CC(C)C)N([H])C(=O)[C@H](CC1=CC=CC=C1)N([H])C(=O)[C@H](CCC(O)=O)N([H])C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N([H])C(=O)[C@H](CO)N([H])C(=O)[C@@H]1CSSC[C@H](N([H])C(=O)[C@@H]2CCCN2C(=O)[C@@H](N([H])C(=O)[C@H](C)N([H])C(=O)[C@H](CCC(O)=O)N([H])C(=O)[C@H](CC(C)C)N([H])[H])[C@@H](C)CC)C(=O)N([H])[C@@H](CO)C(=O)N([H])[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N([H])[C@@H](CCC(O)=O)C(=O)N([H])[C@@H](CC2=CC=CC=C2)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CC2=CC=CC=C2)C(=O)N([H])CC(=O)N([H])[C@@H](CCCCN([H])[H])C(=O)N2CCC[C@@]2([H])C(=O)N([H])[C@@H](CC2=CC=CC=C2)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC2=CC=CC=C2)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CCC(O)=O)C(=O)N([H])[C@@H](C)C(=O)N([H])[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N1[H])[C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C224H322N42O51S2/c1-23-131(17)183(255-187(279)135(21)230-192(284)146(89-93-177(271)272)234-189(281)145(227)107-125(5)6)220(312)263-103-59-85-171(263)212(304)251-165-123-318-319-124-166(207(299)250-164(122-268)205(297)258-186(134(20)26-4)223(315)266-106-62-88-174(266)219(311)262-102-58-84-170(262)209(301)237-149(92-96-180(277)278)195(287)244-158(114-140-69-41-30-42-70-140)200(292)240-154(110-128(11)12)198(290)242-156(112-138-65-37-28-38-66-138)191(283)229-120-176(270)233-151(80-52-54-98-226)217(309)260-100-56-82-168(260)211(303)246-161(117-143-75-47-33-48-76-143)203(295)254-182(130(15)16)215(307)248-162(224(316)317)118-144-77-49-34-50-78-144)252-213(305)172-86-60-104-264(172)221(313)184(132(18)24-2)256-188(280)136(22)231-193(285)147(90-94-178(273)274)235-196(288)152(108-126(7)8)238-201(293)159(115-141-71-43-31-44-72-141)247-214(306)181(129(13)14)253-202(294)160(116-142-73-45-32-46-74-142)245-210(302)167-81-55-99-259(167)216(308)150(79-51-53-97-225)232-175(269)119-228-190(282)155(111-137-63-35-27-36-64-137)241-197(289)153(109-127(9)10)239-199(291)157(113-139-67-39-29-40-68-139)243-194(286)148(91-95-179(275)276)236-208(300)169-83-57-101-261(169)218(310)173-87-61-105-265(173)222(314)185(133(19)25-3)257-204(296)163(121-267)249-206(165)298/h27-50,63-78,125-136,145-174,181-186,267-268H,23-26,51-62,79-124,225-227H2,1-22H3,(H,228,282)(H,229,283)(H,230,284)(H,231,285)(H,232,269)(H,233,270)(H,234,281)(H,235,288)(H,236,300)(H,237,301)(H,238,293)(H,239,291)(H,240,292)(H,241,289)(H,242,290)(H,243,286)(H,244,287)(H,245,302)(H,246,303)(H,247,306)(H,248,307)(H,249,298)(H,250,299)(H,251,304)(H,252,305)(H,253,294)(H,254,295)(H,255,279)(H,256,280)(H,257,296)(H,258,297)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,316,317)/t131-,132-,133-,134-,135-,136?,145-,146-,147?,148?,149-,150?,151-,152?,153?,154-,155?,156-,157?,158-,159?,160?,161-,162-,163?,164-,165?,166?,167-,168-,169-,170-,171-,172-,173-,174-,181?,182-,183-,184-,185-,186-/m0/s1","InChIKey":"QMLQPHUSDUODMB-XMQHLNGNSA-N","Average Mass":4483.4,"Monoisotopic Mass":4480.33356}
{"CAS":"74163-84-1","Substance Name":"rel-Methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C16H21NO2","SMILES":"COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1C1=CC=CC=C1)N2C","InChI":"InChI=1/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/s2","InChIKey":"OMBOXYLBBHNWHL-NXANOWHXNA-N","Average Mass":259.349,"Monoisotopic Mass":259.15723}
{"CAS":"18109-80-3","Substance Name":"Butamirate","IUPAC Name":"2-[2-(Diethylamino)ethoxy]ethyl 2-phenylbutanoate","Molecular Formula":"C18H29NO3","SMILES":"CCC(C(=O)OCCOCCN(CC)CC)C1=CC=CC=C1","InChI":"InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3","InChIKey":"DDVUMDPCZWBYRA-UHFFFAOYSA-N","Average Mass":307.434,"Monoisotopic Mass":307.21474}
{"CAS":"205187-53-7","Substance Name":"Tyrima","IUPAC Name":"3-Fluoro-7-(2,2,2-trifluoroethoxy)-10H-10lambda~6~-phenoxathiine-10,10-dione","Molecular Formula":"C14H8F4O4S","SMILES":"FC1=CC2=C(C=C1)S(=O)(=O)C1=C(O2)C=C(OCC(F)(F)F)C=C1","InChI":"InChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2","InChIKey":"PDIMOTRDGUQMNY-UHFFFAOYSA-N","Average Mass":348.27,"Monoisotopic Mass":348.00794}
{"CAS":"NOCAS_1336043","Substance Name":"Angustifodilactone A","Molecular Formula":"C30H42O8","SMILES":"C[C@@](O)([C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4[C@]5(C[C@@]35C[C@H](O)[C@]12C)C=CC(=O)OC4(C)C)[C@H]1CC=C(CO)C(=O)O1","InChI":"InChI=1S/C30H42O8/c1-25(2)23-17(32)12-19-26(3)10-8-18(28(5,36)21-7-6-16(14-31)24(35)37-21)27(26,4)20(33)13-30(19)15-29(23,30)11-9-22(34)38-25/h6,9,11,17-21,23,31-33,36H,7-8,10,12-15H2,1-5H3/t17-,18-,19-,20-,21+,23-,26-,27-,28+,29+,30-/m0/s1","InChIKey":"AGZMSHUZAZHKKN-LDUYZNKBSA-N","Average Mass":530.658,"Monoisotopic Mass":530.28797}
{"CAS":"480-85-3","Substance Name":"Retronecine","IUPAC Name":"(1R,7aR)-7-(Hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol","Molecular Formula":"C8H13NO2","SMILES":"[H][C@@]12[C@H](O)CCN1CC=C2CO","InChI":"InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1","InChIKey":"HJSJELVDQOXCHO-HTQZYQBOSA-N","Average Mass":155.197,"Monoisotopic Mass":155.09463}
{"CAS":"5700-49-2","Substance Name":"1,2-Ethanediamine dihydroiodide","IUPAC Name":"Ethane-1,2-diamine--hydrogen iodide (1/2)","Molecular Formula":"C2H10I2N2","SMILES":"I.I.NCCN","InChI":"InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H","InChIKey":"IWNWLPUNKAYUAW-UHFFFAOYSA-N","Average Mass":315.925,"Monoisotopic Mass":315.89334}
{"CAS":"3443-84-3","Substance Name":"2-Oleoylglycerol","IUPAC Name":"1,3-Dihydroxypropan-2-yl (9Z)-octadec-9-enoate","Molecular Formula":"C21H40O4","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(=O)OC(CO)CO","InChI":"InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-","InChIKey":"UPWGQKDVAURUGE-KTKRTIGZSA-N","Average Mass":356.547,"Monoisotopic Mass":356.29266}
{"CAS":"38753-76-3","Substance Name":"10,13-Dimethyl-7-sulfanyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxolane]-3,5'(2H)-dione","IUPAC Name":"(1R,3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-Dimethyl-4-sulfanyl-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7(3bH)-dione","Molecular Formula":"C22H30O3S","SMILES":"[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](S)CC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1","InChIKey":"NZCDWYJROUPYPT-NYTLBARGSA-N","Average Mass":374.54,"Monoisotopic Mass":374.19157}
{"CAS":"59536-65-1","Substance Name":"Polybrominated biphenyls (PBB)","SMILES":"[*]C1=C([*])C([*])=C(C([*])=C1[*])C1=C([*])C([*])=C([*])C([*])=C1[*] |$_R1;;;_R1;;_R1;;;_R1;;_R1;;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,5,8,12,20,t:16,RG:_R1={Br* |$;_AP1$,lp:0:3|},LOG={_R1:;H;>0}|"}
{"CAS":"97730-74-0","Substance Name":"Cytochrophin-4","IUPAC Name":"L-Tyrosyl-L-prolyl-L-phenylalanyl-L-threonine","Molecular Formula":"C27H34N4O7","SMILES":"C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C27H34N4O7/c1-16(32)23(27(37)38)30-24(34)21(15-17-6-3-2-4-7-17)29-25(35)22-8-5-13-31(22)26(36)20(28)14-18-9-11-19(33)12-10-18/h2-4,6-7,9-12,16,20-23,32-33H,5,8,13-15,28H2,1H3,(H,29,35)(H,30,34)(H,37,38)/t16-,20+,21+,22+,23+/m1/s1","InChIKey":"ZQJHYRVSKHGGJY-YPKJBDGSSA-N","Average Mass":526.59,"Monoisotopic Mass":526.24275}
{"CAS":"50361-05-2","Substance Name":"Arsonous dichloride, [(1E)-2-chloroethenyl]-","IUPAC Name":"[(E)-2-Chloroethenyl]arsonous dichloride","Molecular Formula":"C2H2AsCl3","SMILES":"Cl\\C=C\\[As](Cl)Cl","InChI":"InChI=1S/C2H2AsCl3/c4-2-1-3(5)6/h1-2H/b2-1+","InChIKey":"GIKLTQKNOXNBNY-OWOJBTEDSA-N","Average Mass":207.31,"Monoisotopic Mass":205.8438}
{"CAS":"77-39-4","Substance Name":"Cycrimine","IUPAC Name":"1-Cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol","Molecular Formula":"C19H29NO","SMILES":"OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1","InChI":"InChI=1/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2","InChIKey":"SWRUZBWLEWHWRI-UHFFFAOYSA-N","Average Mass":287.447,"Monoisotopic Mass":287.22492}
{"CAS":"38677-81-5","Substance Name":"Pirbuterol","IUPAC Name":"6-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol","Molecular Formula":"C12H20N2O3","SMILES":"CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1","InChI":"InChI=1/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3","InChIKey":"VQDBNKDJNJQRDG-UHFFFAOYSA-N","Average Mass":240.303,"Monoisotopic Mass":240.14739}
{"CAS":"7787-42-0","Substance Name":"Barium tungstate (BaWO4)","IUPAC Name":"Barium tetrakis(oxido)wolframate(2-)","Molecular Formula":"BaO4W","SMILES":"[Ba++].O=[W--](=O)(=O)=O","InChI":"InChI=1S/Ba.4O.W/q+2;;;;;-2","InChIKey":"GBWUQKYNMAQLGQ-UHFFFAOYSA-N","Average Mass":385.16,"Monoisotopic Mass":385.83584}
{"CAS":"141-12-8","Substance Name":"cis-3,7-Dimethyl-2,6-octadien-1-yl acetate","IUPAC Name":"(2Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate","Molecular Formula":"C12H20O2","SMILES":"CC(C)=CCC\\C(C)=C/COC(C)=O","InChI":"InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-","InChIKey":"HIGQPQRQIQDZMP-FLIBITNWSA-N","Average Mass":196.29,"Monoisotopic Mass":196.14633}
{"CAS":"196-62-3","Substance Name":"Trinaphthylene","IUPAC Name":"Trinaphthylene","Molecular Formula":"C30H18","SMILES":"C1=CC=C2C=C3C(=CC2=C1)C1=CC2=CC=CC=C2C=C1C1=CC2=CC=CC=C2C=C31","InChI":"InChI=1S/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H","InChIKey":"PGXOVVAJURGPLL-UHFFFAOYSA-N","Average Mass":378.474,"Monoisotopic Mass":378.14085}
{"CAS":"127-71-9","Substance Name":"Sulfabenzamide","IUPAC Name":"N-(4-Aminobenzene-1-sulfonyl)benzamide","Molecular Formula":"C13H12N2O3S","SMILES":"NC1=CC=C(C=C1)S(=O)(=O)NC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)","InChIKey":"PBCZLFBEBARBBI-UHFFFAOYSA-N","Average Mass":276.31,"Monoisotopic Mass":276.05686}
{"CAS":"3990-01-0","Substance Name":"Desocodeine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan","Molecular Formula":"C18H23NO2","SMILES":"[H][C@@]12CCC[C@@]3([H])[C@@]4([H])CC5=C(C(O1)=C(OC)C=C5)C23CCN4C","InChI":"InChI=1S/C18H23NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h6-7,12-13,15H,3-5,8-10H2,1-2H3/t12-,13+,15-,18?/m0/s1","InChIKey":"ZJWPQUSUXBOTPF-OKZNRKQUSA-N","Average Mass":285.387,"Monoisotopic Mass":285.17288}
{"CAS":"872874-14-1","Substance Name":"Ethyl (4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate","Molecular Formula":"C23H18FN3O2","SMILES":"CCOC(=O)C1=C2[C@@H](C)N=C(C3=CC(=CC=C3N2C=N1)C#C)C1=C(F)C=CC=C1","InChI":"InChI=1S/C23H18FN3O2/c1-4-15-10-11-19-17(12-15)20(16-8-6-7-9-18(16)24)26-14(3)22-21(23(28)29-5-2)25-13-27(19)22/h1,6-14H,5H2,2-3H3/t14-/m1/s1","InChIKey":"NGYKELBMVXBFSM-CQSZACIVSA-N","Average Mass":387.414,"Monoisotopic Mass":387.13831}
{"CAS":"2056-74-8","Substance Name":"Bis(1,1-dimethylethyl)sulfur diimide","IUPAC Name":"1,3-Di-tert-butyl-2lambda~4~-diazathia-1,2-diene","Molecular Formula":"C8H18N2S","SMILES":"CC(C)(C)N=S=NC(C)(C)C","InChI":"InChI=1S/C8H18N2S/c1-7(2,3)9-11-10-8(4,5)6/h1-6H3","InChIKey":"JWSIPKHKDSFBKS-UHFFFAOYSA-N","Average Mass":174.31,"Monoisotopic Mass":174.11907}
{"CAS":"9014-02-2","Substance Name":"Neocarzinostatin"}
{"CAS":"2316-26-9","Substance Name":"3,4-Dimethoxycinnamic acid","IUPAC Name":"3-(3,4-Dimethoxyphenyl)prop-2-enoic acid","Molecular Formula":"C11H12O4","SMILES":"COC1=CC=C(C=CC(O)=O)C=C1OC","InChI":"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)","InChIKey":"HJBWJAPEBGSQPR-UHFFFAOYSA-N","Average Mass":208.213,"Monoisotopic Mass":208.07356}
{"CAS":"914458-27-8","Substance Name":"[5-(2-chlorophenyl)-1-pentyl-1H-pyrrol-3-yl](naphthalen-1-yl)methanone","IUPAC Name":"[5-(2-Chlorophenyl)-1-pentyl-1H-pyrrol-3-yl](naphthalen-1-yl)methanone","Molecular Formula":"C26H24ClNO","SMILES":"CCCCCN1C=C(C=C1C1=CC=CC=C1Cl)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C26H24ClNO/c1-2-3-8-16-28-18-20(17-25(28)23-13-6-7-15-24(23)27)26(29)22-14-9-11-19-10-4-5-12-21(19)22/h4-7,9-15,17-18H,2-3,8,16H2,1H3","InChIKey":"SUELCWQJMQQCTF-UHFFFAOYSA-N","Average Mass":401.93,"Monoisotopic Mass":401.15464}
{"CAS":"NOCAS_1028023","Substance Name":"FGI-104","Molecular Formula":"C28H30ClN3O3","SMILES":"CCN(CC)CC1=C(O)C(=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1)C1=CC(OC)=C(CO)C=C1","InChI":"InChI=1S/C28H30ClN3O3/c1-4-32(5-2)16-20-12-22(31-25-10-11-30-26-14-21(29)8-9-23(25)26)15-24(28(20)34)18-6-7-19(17-33)27(13-18)35-3/h6-15,33-34H,4-5,16-17H2,1-3H3,(H,30,31)","InChIKey":"OFXBJOIYAJBMNY-UHFFFAOYSA-N","Average Mass":492.02,"Monoisotopic Mass":491.19757}
{"CAS":"6712-01-2","Substance Name":"2-Methylacetoacetyl coenzyme A","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} 2-methyl-3-oxobutanethioate (non-preferred name)","Molecular Formula":"C26H42N7O18P3S","SMILES":"[H][C@]1(O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)C(C)=O)[C@@H](OP(O)(O)=O)[C@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1","InChIKey":"NHNODHRSCRALBF-NQNBQJKNSA-N","Average Mass":865.63,"Monoisotopic Mass":865.15199}
{"CAS":"517-30-6","Substance Name":"Eburnamenine","Molecular Formula":"C19H22N2","SMILES":"[H][C@@]12N3CCC[C@]1(CC)C=CN1C4=CC=CC=C4C(CC3)=C21","InChI":"InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1","InChIKey":"VKTOXAGUZWAECL-RBUKOAKNSA-N","Average Mass":278.399,"Monoisotopic Mass":278.1783}
{"CAS":"12038-20-9","Substance Name":"Platinum sulfide (PtS)","IUPAC Name":"(Sulfido)platinum","Molecular Formula":"PtS","SMILES":"S=[Pt]","InChI":"InChI=1S/Pt.S","InChIKey":"JOKPITBUODAHEN-UHFFFAOYSA-N","Average Mass":227.14,"Monoisotopic Mass":226.93686}
{"CAS":"12233-56-6","Substance Name":"Tetrabismuth triacontagermanium dodecaoxide","IUPAC Name":"Bismuth(3+) germanium(4+) oxide (4/3/12)","Molecular Formula":"Bi4Ge3O12","SMILES":"[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Ge+4].[Ge+4].[Ge+4].[Bi+3].[Bi+3].[Bi+3].[Bi+3]","InChI":"InChI=1S/4Bi.3Ge.12O/q4*+3;3*+4;12*-2","InChIKey":"PXDMNCLNMKBWCZ-UHFFFAOYSA-N","Average Mass":1245.8,"Monoisotopic Mass":1249.62411}
{"CAS":"591-76-4","Substance Name":"2-Methylhexane","IUPAC Name":"2-Methylhexane","Molecular Formula":"C7H16","SMILES":"CCCCC(C)C","InChI":"InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3","InChIKey":"GXDHCNNESPLIKD-UHFFFAOYSA-N","Average Mass":100.205,"Monoisotopic Mass":100.1252}
{"CAS":"530-93-8","Substance Name":"2-Tetralone","IUPAC Name":"3,4-Dihydronaphthalen-2(1H)-one","Molecular Formula":"C10H10O","SMILES":"O=C1CCC2=C(C1)C=CC=C2","InChI":"InChI=1S/C10H10O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4H,5-7H2","InChIKey":"KCKZIWSINLBROE-UHFFFAOYSA-N","Average Mass":146.189,"Monoisotopic Mass":146.07316}
{"CAS":"64022-27-1","Substance Name":"MK 212","IUPAC Name":"2-Chloro-6-(piperazin-1-yl)pyrazine","Molecular Formula":"C8H11ClN4","SMILES":"ClC1=NC(=CN=C1)N1CCNCC1","InChI":"InChI=1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2","InChIKey":"CJAWPFJGFFNXQI-UHFFFAOYSA-N","Average Mass":198.65,"Monoisotopic Mass":198.06722}
{"CAS":"1341-49-7","Substance Name":"Ammonium hydrogen difluoride","IUPAC Name":"Ammonium fluoride--hydrogen fluoride (1/1/1)","Molecular Formula":"F2H5N","SMILES":"[NH4+].F.[F-]","InChI":"InChI=1S/2FH.H3N/h2*1H;1H3","InChIKey":"KVBCYCWRDBDGBG-UHFFFAOYSA-N","Average Mass":57.044,"Monoisotopic Mass":57.03901}
{"CAS":"NOCAS_1030140","Substance Name":"O-774","Molecular Formula":"C25H35NO2","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC#N","InChI":"InChI=1/C25H35NO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-12,14H2,1-5H3/t19-,20-/s2","InChIKey":"RVTLXKSJDYALPU-YLBUIOQXNA-N","Average Mass":381.56,"Monoisotopic Mass":381.26678}
{"CAS":"109-75-1","Substance Name":"Allyl cyanide","IUPAC Name":"But-3-enenitrile","Molecular Formula":"C4H5N","SMILES":"C=CCC#N","InChI":"InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2","InChIKey":"SJNALLRHIVGIBI-UHFFFAOYSA-N","Average Mass":67.091,"Monoisotopic Mass":67.0422}
{"CAS":"109784-48-7","Substance Name":"Doisynolic acid","IUPAC Name":"1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylic acid","Molecular Formula":"C18H24O3","SMILES":"CCC1C2CCC3=C(C=CC(O)=C3)C2CCC1(C)C(O)=O","InChI":"InChI=1S/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)","InChIKey":"GEGYYIFBFKSCPK-UHFFFAOYSA-N","Average Mass":288.387,"Monoisotopic Mass":288.17255}
{"CAS":"461-58-5","Substance Name":"Cyanoguanidine","IUPAC Name":"N-Cyanoguanidine","Molecular Formula":"C2H4N4","SMILES":"NC(=N)NC#N","InChI":"InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)","InChIKey":"QGBSISYHAICWAH-UHFFFAOYSA-N","Average Mass":84.082,"Monoisotopic Mass":84.0436}
{"CAS":"830-96-6","Substance Name":"1H-Indole-3-propanoic acid","IUPAC Name":"3-(1H-Indol-3-yl)propanoic acid","Molecular Formula":"C11H11NO2","SMILES":"OC(=O)CCC1=CNC2=CC=CC=C12","InChI":"InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)","InChIKey":"GOLXRNDWAUTYKT-UHFFFAOYSA-N","Average Mass":189.214,"Monoisotopic Mass":189.07898}
{"CAS":"40220-30-2","Substance Name":"Fenestrane","Molecular Formula":"C9H12","SMILES":"C1C2CC3CC4CC1C234","InChI":"InChI=1S/C9H12/c1-5-2-7-4-8-3-6(1)9(5,7)8/h5-8H,1-4H2","InChIKey":"JQEFMAADBIZPEB-UHFFFAOYSA-N","Average Mass":120.195,"Monoisotopic Mass":120.0939}
{"CAS":"109-69-3","Substance Name":"1-Chlorobutane","IUPAC Name":"1-Chlorobutane","Molecular Formula":"C4H9Cl","SMILES":"CCCCCl","InChI":"InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3","InChIKey":"VFWCMGCRMGJXDK-UHFFFAOYSA-N","Average Mass":92.57,"Monoisotopic Mass":92.03928}
{"CAS":"72963-72-5","Substance Name":"Imiprothrin","IUPAC Name":"[2,5-Dioxo-3-(prop-2-yn-1-yl)imidazolidin-1-yl]methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C17H22N2O4","SMILES":"CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C","InChI":"InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3","InChIKey":"VPRAQYXPZIFIOH-UHFFFAOYSA-N","Average Mass":318.373,"Monoisotopic Mass":318.15796}
{"CAS":"2117405-32-8","Substance Name":"3-Desoxy-3,4-methylendioxypyrovalerone","IUPAC Name":"1-(2,3-Dihydro-1-benzofuran-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one","Molecular Formula":"C17H23NO2","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC2=C(OCC2)C=C1","InChI":"InChI=1/C17H23NO2/c1-2-5-15(18-9-3-4-10-18)17(19)14-6-7-16-13(12-14)8-11-20-16/h6-7,12,15H,2-5,8-11H2,1H3","InChIKey":"CIGWUZUBQBQZAO-UHFFFAOYSA-N","Average Mass":273.376,"Monoisotopic Mass":273.17288}
{"CAS":"1391-12-4","Substance Name":"Convallamarin","Molecular Formula":"C57H94O27","SMILES":"C[C@@H]1[C@@](O)(CCC(=C)COC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC2CC3C(CCC4C3CCC3C[C@H](C[C@@H](OC5O[C@H](C)[C@@H](O[C@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]43C)OC3O[C@H](C)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@]12C","InChI":"InChI=1S/C57H94O27/c1-20(19-74-50-43(68)39(64)36(61)31(17-58)79-50)12-13-57(73)24(5)55(6)30-11-10-29-27(28(30)16-34(55)84-57)9-8-25-14-26(78-51-46(71)41(66)49(22(3)76-51)83-54-45(70)40(65)37(62)32(18-59)80-54)15-33(56(25,29)7)81-52-47(72)42(67)48(23(4)77-52)82-53-44(69)38(63)35(60)21(2)75-53/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23-,24+,25?,26-,27?,28?,29?,30?,31-,32-,33-,34?,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49?,50?,51?,52?,53-,54+,55+,56+,57-/m1/s1","InChIKey":"OYWZJMOUZKQCFZ-DGYUCRCOSA-N","Average Mass":1211.352,"Monoisotopic Mass":1210.59825}
{"CAS":"101-14-4","Substance Name":"4,4'-Methylenebis(2-chloroaniline)","IUPAC Name":"4,4'-Methylenebis(2-chloroaniline)","Molecular Formula":"C13H12Cl2N2","SMILES":"NC1=C(Cl)C=C(CC2=CC(Cl)=C(N)C=C2)C=C1","InChI":"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2","InChIKey":"IBOFVQJTBBUKMU-UHFFFAOYSA-N","Average Mass":267.15,"Monoisotopic Mass":266.03775}
{"CAS":"9002-71-5","Substance Name":"Thyrotropin"}
{"CAS":"66003-78-9","Substance Name":"Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)","IUPAC Name":"Triphenylsulfanium trifluoromethanesulfonate","Molecular Formula":"C19H15F3O3S2","SMILES":"[O-]S(=O)(=O)C(F)(F)F.C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;/p-1","InChIKey":"FAYMLNNRGCYLSR-UHFFFAOYSA-M","Average Mass":412.44,"Monoisotopic Mass":412.04147}
{"CAS":"118072-93-8","Substance Name":"Zoledronate","IUPAC Name":"[1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)","Molecular Formula":"C5H10N2O7P2","SMILES":"OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O","InChI":"InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)","InChIKey":"XRASPMIURGNCCH-UHFFFAOYSA-N","Average Mass":272.09,"Monoisotopic Mass":271.99633}
{"CAS":"504-29-0","Substance Name":"2-Aminopyridine","IUPAC Name":"Pyridin-2-amine","Molecular Formula":"C5H6N2","SMILES":"NC1=CC=CC=N1","InChI":"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","InChIKey":"ICSNLGPSRYBMBD-UHFFFAOYSA-N","Average Mass":94.117,"Monoisotopic Mass":94.0531}
{"CAS":"14797-71-8","Substance Name":"(~18~O)Water","IUPAC Name":"(~18~O)Water","Molecular Formula":"H2[18O]","SMILES":"[18OH2]","InChI":"InChI=1S/H2O/h1H2/i1+2","InChIKey":"XLYOFNOQVPJJNP-NJFSPNSNSA-N","Average Mass":20.015,"Monoisotopic Mass":20.01481}
{"CAS":"13569-71-6","Substance Name":"Rhenium chloride (ReCl4)","IUPAC Name":"Rhenium(4+) tetrachloride","Molecular Formula":"Cl4Re","SMILES":"Cl[Re](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Re/h4*1H;/q;;;;+4/p-4","InChIKey":"UXMRNSHDSCDMLG-UHFFFAOYSA-J","Average Mass":328.01,"Monoisotopic Mass":326.83116}
{"CAS":"43200-80-2","Substance Name":"Zopiclone","IUPAC Name":"6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate","Molecular Formula":"C17H17ClN6O3","SMILES":"CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1","InChI":"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3","InChIKey":"GBBSUAFBMRNDJC-UHFFFAOYSA-N","Average Mass":388.81,"Monoisotopic Mass":388.10507}
{"CAS":"37951-13-6","Substance Name":"Flavokawain A","IUPAC Name":"(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one","Molecular Formula":"C18H18O5","SMILES":"COC1=CC=C(\\C=C\\C(=O)C2=C(O)C=C(OC)C=C2OC)C=C1","InChI":"InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+","InChIKey":"CGIBCVBDFUTMPT-RMKNXTFCSA-N","Average Mass":314.337,"Monoisotopic Mass":314.11542}
{"CAS":"245650-17-3","Substance Name":"Advantame anhydrous","IUPAC Name":"Methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-alpha-aspartyl-L-phenylalaninate","Molecular Formula":"C24H30N2O7","SMILES":"COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NCCCC1=CC(O)=C(OC)C=C1","InChI":"InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1","InChIKey":"YTKBWWKAVMSYHE-OALUTQOASA-N","Average Mass":458.511,"Monoisotopic Mass":458.2053}
{"CAS":"866460-33-5","Substance Name":"Setipiprant","IUPAC Name":"[8-Fluoro-2-(naphthalene-1-carbonyl)-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl]acetic acid","Molecular Formula":"C24H19FN2O3","SMILES":"OC(=O)CN1C2=C(CN(CC2)C(=O)C2=CC=CC3=CC=CC=C23)C2=C1C=CC(F)=C2","InChI":"InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)","InChIKey":"IHAXLPDVOWLUOS-UHFFFAOYSA-N","Average Mass":402.425,"Monoisotopic Mass":402.13797}
{"CAS":"146763-62-4","Substance Name":"Gambierol","IUPAC Name":"(2S,4S,4aS,5aR,6aS,7aR,9aS,10aR,11aS,13R,14S,16aR,17aS,18aR,19aS,20aR,21aS,22aR)-13-[(1Z,3Z)-Hepta-1,3,6-trien-1-yl]-2-(3-hydroxypropyl)-4a,5a,14,17a,18a-pentamethyl-2,3,4,4a,5a,6,6a,7a,8,9,9a,10a,11,\n11a,13,14,16a,17a,18,18a,19a,20,20a,21a,22,22a-hexacosahydrooxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepine-4,14\n-diol (non-preferred name)","Molecular Formula":"C43H64O11","SMILES":"[H][C@@]12C[C@]3([H])O[C@]4(C)C[C@]5(C)O[C@]6([H])C=C[C@](C)(O)[C@H](O[C@@]6([H])C[C@@]5([H])O[C@@]4([H])CC[C@@]3([H])O[C@@]1([H])C[C@@]1(C)O[C@@]3(C)[C@@H](O)C[C@H](CCCO)O[C@]3([H])C[C@]1([H])O2)\\C=C/C=C\\CC=C","InChI":"InChI=1S/C43H64O11/c1-7-8-9-10-11-14-34-39(2,46)18-17-28-30(49-34)22-36-42(5,52-28)25-41(4)35(51-36)16-15-27-31(53-41)21-29-32(48-27)24-40(3)37(50-29)23-38-43(6,54-40)33(45)20-26(47-38)13-12-19-44/h7,9-11,14,17-18,26-38,44-46H,1,8,12-13,15-16,19-25H2,2-6H3/b10-9-,14-11-/t26-,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+,37-,38+,39-,40+,41+,42-,43-/m0/s1","InChIKey":"GKLILONDTZZKRF-IDJCTBPMSA-N","Average Mass":756.974,"Monoisotopic Mass":756.44486}
{"CAS":"140850-73-3","Substance Name":"Igmesine","Molecular Formula":"C23H29N","SMILES":"CCC(C\\C=C\\C1=CC=CC=C1)(N(C)CC1CC1)C1=CC=CC=C1","InChI":"InChI=1/C23H29N/c1-3-23(22-14-8-5-9-15-22,24(2)19-21-16-17-21)18-10-13-20-11-6-4-7-12-20/h4-15,21H,3,16-19H2,1-2H3/b13-10+","InChIKey":"VCZSWYIFCKGTJI-JLHYYAGUSA-N","Average Mass":319.492,"Monoisotopic Mass":319.23}
{"CAS":"150748-23-5","Substance Name":"Butolame","IUPAC Name":"17beta-[(4-Hydroxybutyl)amino]estra-1(10),2,4-trien-3-ol","Molecular Formula":"C22H33NO2","SMILES":"[H][C@@]12CC[C@H](NCCCCO)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C22H33NO2/c1-22-11-10-18-17-7-5-16(25)14-15(17)4-6-19(18)20(22)8-9-21(22)23-12-2-3-13-24/h5,7,14,18-21,23-25H,2-4,6,8-13H2,1H3/t18-,19-,20+,21+,22+/m1/s1","InChIKey":"AXFQQAQJYIXKGS-AANPDWTMSA-N","Average Mass":343.511,"Monoisotopic Mass":343.25113}
{"CAS":"11039-68-2","Substance Name":"Penicilloic acid"}
{"CAS":"13873-84-2","Substance Name":"Iodine monofluoride","Molecular Formula":"FI","SMILES":"FI","InChI":"InChI=1S/FI/c1-2","InChIKey":"PDJAZCSYYQODQF-UHFFFAOYSA-N","Average Mass":145.90287,"Monoisotopic Mass":145.90287}
{"CAS":"NOCAS_1027543","Substance Name":"Macbecin","Molecular Formula":"C30H42N2O8","SMILES":"[H][C@]1(C[C@H](C)[C@@]([H])(OC)C2=CC(=O)C=C(N=C(O)\\C(C)=C/C=C\\[C@H](C)C(OC(O)=N)\\C(C)=C/[C@@H](C)[C@]1([H])OC)C2=O)OC","InChI":"InChI=1S/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11-,18-12-/t16-,19+,20-,24+,26?,27+,28-/m0/s1","InChIKey":"PLTGBUPHJAKFMA-PAWBYXDRSA-N","Average Mass":558.672,"Monoisotopic Mass":558.29412}
{"CAS":"60-34-4","Substance Name":"Methylhydrazine","IUPAC Name":"Methylhydrazine","Molecular Formula":"CH6N2","SMILES":"CNN","InChI":"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3","InChIKey":"HDZGCSFEDULWCS-UHFFFAOYSA-N","Average Mass":46.073,"Monoisotopic Mass":46.0531}
{"CAS":"13759-10-9","Substance Name":"Silicon sulfide (SiS2)","IUPAC Name":"Silanedithione","Molecular Formula":"S2Si","SMILES":"S=[Si]=S","InChI":"InChI=1S/S2Si/c1-3-2","InChIKey":"KHDSWONFYIAAPE-UHFFFAOYSA-N","Average Mass":92.21,"Monoisotopic Mass":91.92107}
{"CAS":"87539-19-3","Substance Name":"3-N-Methylspiperone","IUPAC Name":"8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one","Molecular Formula":"C24H28FN3O2","SMILES":"CN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O","InChI":"InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3","InChIKey":"QHJLPOSPWKZACG-UHFFFAOYSA-N","Average Mass":409.505,"Monoisotopic Mass":409.21656}
{"CAS":"9001-92-7","Substance Name":"Proteinase from B. Subtilis"}
{"CAS":"485-43-8","Substance Name":"Iridomyrmecin","IUPAC Name":"(4S,4aS,7S,7aR)-4,7-Dimethylhexahydrocyclopenta[c]pyran-3(1H)-one","Molecular Formula":"C10H16O2","SMILES":"C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C","InChI":"InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1","InChIKey":"LYEFRAMOOLOUKA-RBXMUDONSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"4825-53-0","Substance Name":"(Hexane-3,4-diyl)di(4,1-phenylene) dipropanoate","IUPAC Name":"(Hexane-3,4-diyl)di(4,1-phenylene) dipropanoate","Molecular Formula":"C24H30O4","SMILES":"CCC(C(CC)C1=CC=C(OC(=O)CC)C=C1)C1=CC=C(OC(=O)CC)C=C1","InChI":"InChI=1S/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3","InChIKey":"HZLYMVNJKHJFRO-UHFFFAOYSA-N","Average Mass":382.5,"Monoisotopic Mass":382.21441}
{"CAS":"77-50-9","Substance Name":"4-(Dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate","IUPAC Name":"4-(Dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate","Molecular Formula":"C22H29NO2","SMILES":"CCC(=O)OC(CC1=CC=CC=C1)(C(C)CN(C)C)C1=CC=CC=C1","InChI":"InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3","InChIKey":"XLMALTXPSGQGBX-UHFFFAOYSA-N","Average Mass":339.479,"Monoisotopic Mass":339.21983}
{"CAS":"165184-98-5","Substance Name":"(2E)-2-(Phenylmethylidene)octanal","IUPAC Name":"(2E)-2-Benzylideneoctanal","Molecular Formula":"C15H20O","SMILES":"CCCCCC\\C(C=O)=C/C1=CC=CC=C1","InChI":"InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+","InChIKey":"GUUHFMWKWLOQMM-NTCAYCPXSA-N","Average Mass":216.324,"Monoisotopic Mass":216.15141}
{"CAS":"49848-26-2","Substance Name":"Curium hydroxide (Cm(OH)3)","IUPAC Name":"Curium(3+) trihydroxide","Molecular Formula":"CmH3O3","SMILES":"O[Cm](O)O","InChI":"InChI=1S/Cm.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"ZOFUDUXHUCRFKX-UHFFFAOYSA-K","Average Mass":298.021,"Monoisotopic Mass":298.008}
{"CAS":"7447-40-7","Substance Name":"Potassium chloride","IUPAC Name":"Potassium chloride","Molecular Formula":"ClK","SMILES":"[Cl-].[K+]","InChI":"InChI=1S/ClH.K/h1H;/q;+1/p-1","InChIKey":"WCUXLLCKKVVCTQ-UHFFFAOYSA-M","Average Mass":74.55,"Monoisotopic Mass":73.93256}
{"CAS":"91-76-9","Substance Name":"6-Phenyl-1,3,5-triazine-2,4-diamine","IUPAC Name":"6-Phenyl-1,3,5-triazine-2,4-diamine","Molecular Formula":"C9H9N5","SMILES":"NC1=NC(=NC(N)=N1)C1=CC=CC=C1","InChI":"InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)","InChIKey":"GZVHEAJQGPRDLQ-UHFFFAOYSA-N","Average Mass":187.206,"Monoisotopic Mass":187.08579}
{"CAS":"866-84-2","Substance Name":"Tripotassium citrate","IUPAC Name":"Tripotassium 2-hydroxypropane-1,2,3-tricarboxylate","Molecular Formula":"C6H5K3O7","SMILES":"[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3","InChIKey":"QEEAPRPFLLJWCF-UHFFFAOYSA-K","Average Mass":306.394,"Monoisotopic Mass":305.89465}
{"CAS":"10101-66-3","Substance Name":"Ammonium manganese pyrophosphate","IUPAC Name":"Ammonium manganese(3+) diphosphate (1/1/1)","Molecular Formula":"H4MnNO7P2","SMILES":"[NH4+].[Mn+3].[O-]P([O-])(=O)OP([O-])([O-])=O","InChI":"InChI=1S/Mn.H3N.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;1H3;(H2,1,2,3)(H2,4,5,6)/q+3;;/p-3","InChIKey":"UHHXUPJJDHEMGX-UHFFFAOYSA-K","Average Mass":246.918,"Monoisotopic Mass":246.88434}
{"CAS":"14038-43-8","Substance Name":"Ferric hexacyanoferrate (II)","IUPAC Name":"Iron(2+) iron(3+) cyanide (3/4/18)","Molecular Formula":"C18Fe7N18","SMILES":"[Fe++].[Fe++].[Fe++].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N","InChI":"InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q18*-1;3*+2;4*+3","InChIKey":"DCYOBGZUOMKFPA-UHFFFAOYSA-N","Average Mass":859.239,"Monoisotopic Mass":859.59988}
{"CAS":"136310-93-5","Substance Name":"Tiotropium bromide","IUPAC Name":"(1R,2R,4S,5S)-7-{[Hydroxydi(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium bromide","Molecular Formula":"C19H22BrNO4S2","SMILES":"[Br-].[H][C@@]12O[C@]1([H])[C@H]1CC(C[C@@H]2[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1","InChI":"InChI=1/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11?,12-,13+,16-,17+;","InChIKey":"DQHNAVOVODVIMG-RGECMCKFSA-M","Average Mass":472.41,"Monoisotopic Mass":471.01736}
{"CAS":"78948-87-5","Substance Name":"Magnesium 2-carboxylatobenzoate--2-carbonoperoxoylbenzoic acid (1/1/1)","IUPAC Name":"Magnesium 2-carboxylatobenzoate--2-carbonoperoxoylbenzoic acid (1/1/1)","Molecular Formula":"C16H10MgO10","SMILES":"[Mg++].OOC(=O)C1=CC=CC=C1C(O)=O.[O-]OC(=O)C1=CC=CC=C1C([O-])=O","InChI":"InChI=1S/2C8H6O5.Mg/c2*9-7(10)5-3-1-2-4-6(5)8(11)13-12;/h2*1-4,12H,(H,9,10);/q;;+2/p-2","InChIKey":"PIOZZBNFRIZETM-UHFFFAOYSA-L","Average Mass":386.551,"Monoisotopic Mass":386.01244}
{"CAS":"58842-20-9","Substance Name":"Nithiazine","IUPAC Name":"(2Z)-2-(Nitromethylidene)-1,3-thiazinane","Molecular Formula":"C5H8N2O2S","SMILES":"[O-][N+](=O)\\C=C1\\NCCCS1","InChI":"InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2/b5-4-","InChIKey":"LZTIMERBDGGAJD-PLNGDYQASA-N","Average Mass":160.19,"Monoisotopic Mass":160.03065}
{"CAS":"163252-36-6","Substance Name":"Clevudine","IUPAC Name":"1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C10H13FN2O5","SMILES":"CC1=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)C(=O)NC1=O","InChI":"InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1","InChIKey":"GBBJCSTXCAQSSJ-XQXXSGGOSA-N","Average Mass":260.221,"Monoisotopic Mass":260.08085}
{"CAS":"10099-74-8","Substance Name":"Lead nitrate","Molecular Formula":"N2O6Pb","SMILES":"[Pb++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2","InChIKey":"RLJMLMKIBZAXJO-UHFFFAOYSA-N","Average Mass":331.2,"Monoisotopic Mass":331.95229}
{"CAS":"1207283-85-9","Substance Name":"Eravacycline","Molecular Formula":"C27H31FN4O8","SMILES":"[H][C@@]12CC3=C(C(O)=C(NC(=O)CN4CCCC4)C=C3F)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2","InChI":"InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1","InChIKey":"HLFSMUUOKPBTSM-ISIOAQNYSA-N","Average Mass":558.563,"Monoisotopic Mass":558.21259}
{"CAS":"627-70-3","Substance Name":"Acetazine","IUPAC Name":"Di(propan-2-ylidene)hydrazine","Molecular Formula":"C6H12N2","SMILES":"CC(C)=NN=C(C)C","InChI":"InChI=1S/C6H12N2/c1-5(2)7-8-6(3)4/h1-4H3","InChIKey":"PFLUPZGCTVGDLV-UHFFFAOYSA-N","Average Mass":112.176,"Monoisotopic Mass":112.10005}
{"CAS":"2058-52-8","Substance Name":"Clothiapine","IUPAC Name":"2-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine","Molecular Formula":"C18H18ClN3S","SMILES":"CN1CCN(CC1)C1=NC2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2","InChI":"InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3","InChIKey":"KAAZGXDPUNNEFN-UHFFFAOYSA-N","Average Mass":343.87,"Monoisotopic Mass":343.091}
{"CAS":"1806-98-0","Substance Name":"Estradiol 17beta-glucuronide","IUPAC Name":"3-Hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C24H32O8","SMILES":"[H][C@@]12CC[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1","InChIKey":"MTKNDAQYHASLID-QXYWQCSFSA-N","Average Mass":448.512,"Monoisotopic Mass":448.20972}
{"CAS":"1445583-48-1","Substance Name":"ADBICA","IUPAC Name":"N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indole-3-carboxamide","Molecular Formula":"C20H29N3O2","SMILES":"CCCCCN1C=C(C(=O)NC(C(N)=O)C(C)(C)C)C2=C1C=CC=C2","InChI":"InChI=1/C20H29N3O2/c1-5-6-9-12-23-13-15(14-10-7-8-11-16(14)23)19(25)22-17(18(21)24)20(2,3)4/h7-8,10-11,13,17H,5-6,9,12H2,1-4H3,(H2,21,24)(H,22,25)","InChIKey":"IXUYMXAKKYWKRG-UHFFFAOYSA-N","Average Mass":343.471,"Monoisotopic Mass":343.22598}
{"CAS":"765225-27-2","Substance Name":"1-[4-Methyl-2,5-bis(methylsulfanyl)phenyl]-2-propanamine","IUPAC Name":"1-[4-Methyl-2,5-bis(methylsulfanyl)phenyl]propan-2-amine","Molecular Formula":"C12H19NS2","SMILES":"CSC1=CC(C)=C(SC)C=C1CC(C)N","InChI":"InChI=1/C12H19NS2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3","InChIKey":"XFCQINWERPNOHI-UHFFFAOYSA-N","Average Mass":241.41,"Monoisotopic Mass":241.09589}
{"CAS":"658066-35-4","Substance Name":"Fluopyram","IUPAC Name":"N-{2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzamide","Molecular Formula":"C16H11ClF6N2O","SMILES":"FC(F)(F)C1=CC(Cl)=C(CCNC(=O)C2=CC=CC=C2C(F)(F)F)N=C1","InChI":"InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)","InChIKey":"KVDJTXBXMWJJEF-UHFFFAOYSA-N","Average Mass":396.72,"Monoisotopic Mass":396.04641}
{"CAS":"13814-25-0","Substance Name":"Sulfur difluoride (SF2)","Molecular Formula":"F2S","SMILES":"FSF","InChI":"InChI=1S/F2S/c1-3-2","InChIKey":"QTJXVIKNLHZIKL-UHFFFAOYSA-N","Average Mass":70.06,"Monoisotopic Mass":69.96888}
{"CAS":"486-84-0","Substance Name":"Harman","IUPAC Name":"1-Methyl-9H-pyrido[3,4-b]indole","Molecular Formula":"C12H10N2","SMILES":"CC1=NC=CC2=C1NC1=CC=CC=C21","InChI":"InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3","InChIKey":"PSFDQSOCUJVVGF-UHFFFAOYSA-N","Average Mass":182.226,"Monoisotopic Mass":182.0844}
{"CAS":"623-48-3","Substance Name":"Ethyl iodoacetate","IUPAC Name":"Ethyl iodoacetate","Molecular Formula":"C4H7IO2","SMILES":"CCOC(=O)CI","InChI":"InChI=1S/C4H7IO2/c1-2-7-4(6)3-5/h2-3H2,1H3","InChIKey":"MFFXVVHUKRKXCI-UHFFFAOYSA-N","Average Mass":214.002,"Monoisotopic Mass":213.94907}
{"CAS":"37942-07-7","Substance Name":"3,5-Di-tert-butylsalicylaldehyde","IUPAC Name":"3,5-Di-tert-butyl-2-hydroxybenzaldehyde","Molecular Formula":"C15H22O2","SMILES":"CC(C)(C)C1=CC(=C(O)C(C=O)=C1)C(C)(C)C","InChI":"InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3","InChIKey":"RRIQVLZDOZPJTH-UHFFFAOYSA-N","Average Mass":234.339,"Monoisotopic Mass":234.16198}
{"CAS":"47165-04-8","Substance Name":"2-(4-Carbamimidoylphenyl)-1H-indole-6-carboximidamide","IUPAC Name":"2-(4-Carbamimidoylphenyl)-1H-indole-6-carboximidamide","Molecular Formula":"C16H15N5","SMILES":"NC(=N)C1=CC=C(C=C1)C1=CC2=C(N1)C=C(C=C2)C(N)=N","InChI":"InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)","InChIKey":"FWBHETKCLVMNFS-UHFFFAOYSA-N","Average Mass":277.331,"Monoisotopic Mass":277.13275}
{"CAS":"26788-23-8","Substance Name":"4-Methoxyestradiol","IUPAC Name":"4-Methoxyestra-1,3,5(10)-triene-3,17beta-diol","Molecular Formula":"C19H26O3","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C(OC)=C(O)C=C3","InChI":"InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1","InChIKey":"BCWZIZLVBYHFES-PYEWSWHRSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"102-96-5","Substance Name":"beta-Nitrostyrene","IUPAC Name":"(2-Nitroethenyl)benzene","Molecular Formula":"C8H7NO2","SMILES":"[O-][N+](=O)C=CC1=CC=CC=C1","InChI":"InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H","InChIKey":"PIAOLBVUVDXHHL-UHFFFAOYSA-N","Average Mass":149.149,"Monoisotopic Mass":149.04768}
{"CAS":"91587-01-8","Substance Name":"Pelretin","Molecular Formula":"C23H28O2","SMILES":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C1=CC=C(C=C1)C(O)=O","InChI":"InChI=1S/C23H28O2/c1-17(10-15-21-18(2)8-6-16-23(21,3)4)7-5-9-19-11-13-20(14-12-19)22(24)25/h5,7,9-15H,6,8,16H2,1-4H3,(H,24,25)/b9-5+,15-10+,17-7+","InChIKey":"YRNAHKPMDMVFMV-GMICYETFSA-N","Average Mass":336.475,"Monoisotopic Mass":336.20893}
{"CAS":"494-38-2","Substance Name":"Acridine Orange","IUPAC Name":"N~3~,N~3~,N~6~,N~6~-Tetramethylacridine-3,6-diamine","Molecular Formula":"C17H19N3","SMILES":"CN(C)C1=CC2=NC3=C(C=CC(=C3)N(C)C)C=C2C=C1","InChI":"InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3","InChIKey":"DPKHZNPWBDQZCN-UHFFFAOYSA-N","Average Mass":265.36,"Monoisotopic Mass":265.1579}
{"CAS":"71109-09-6","Substance Name":"Quadrisol","IUPAC Name":"2-(4-Cyclohexylnaphthalen-1-yl)propanoic acid","Molecular Formula":"C19H22O2","SMILES":"CC(C(O)=O)C1=CC=C(C2CCCCC2)C2=C1C=CC=C2","InChI":"InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)","InChIKey":"VZUGVMQFWFVFBX-UHFFFAOYSA-N","Average Mass":282.383,"Monoisotopic Mass":282.16198}
{"CAS":"60433-12-7","Substance Name":"trans-Perfluorodecalin","IUPAC Name":"(4ar,8ar)-Octadecafluorodecahydronaphthalene","Molecular Formula":"C10F18","SMILES":"FC1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C1(F)F","InChI":"InChI=1/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16/t1-,2-","InChIKey":"UWEYRJFJVCLAGH-IJWZVTFUNA-N","Average Mass":462.081,"Monoisotopic Mass":461.97126}
{"CAS":"136534-70-8","Substance Name":"4-Phenyl-1-(4-phenylbutyl)piperidine","IUPAC Name":"4-Phenyl-1-(4-phenylbutyl)piperidine","Molecular Formula":"C21H27N","SMILES":"C(CCC1=CC=CC=C1)CN1CCC(CC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H27N/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20/h1-6,9-10,12-13,21H,7-8,11,14-18H2","InChIKey":"HQGDPZPNAXRCSA-UHFFFAOYSA-N","Average Mass":293.454,"Monoisotopic Mass":293.21435}
{"CAS":"10312-45-5","Substance Name":"3-Oxoandrost-4-en-17-yl hexanoate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl hexanoate","Molecular Formula":"C25H38O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C25H38O3/c1-4-5-6-7-23(27)28-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,2)21(19)13-15-25(20,22)3/h16,19-22H,4-15H2,1-3H3/t19-,20-,21-,22-,24-,25-/m0/s1","InChIKey":"WIGTZVOQGIFMAV-BKWLFHPQSA-N","Average Mass":386.576,"Monoisotopic Mass":386.2821}
{"CAS":"544-25-2","Substance Name":"1,3,5-Cycloheptatriene","IUPAC Name":"Cyclohepta-1,3,5-triene","Molecular Formula":"C7H8","SMILES":"C1C=CC=CC=C1","InChI":"InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2","InChIKey":"CHVJITGCYZJHLR-UHFFFAOYSA-N","Average Mass":92.141,"Monoisotopic Mass":92.0626}
{"CAS":"13494-90-1","Substance Name":"Gallium nitrate","IUPAC Name":"Gallium trinitrate","Molecular Formula":"GaN3O9","SMILES":"[Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Ga.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"CHPZKNULDCNCBW-UHFFFAOYSA-N","Average Mass":255.735,"Monoisotopic Mass":254.88903}
{"CAS":"125-02-0","Substance Name":"Prednisolone sodium phosphate","IUPAC Name":"Disodium 11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl phosphate","Molecular Formula":"C21H27Na2O8P","SMILES":"[Na+].[Na+].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COP([O-])([O-])=O","InChI":"InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1","InChIKey":"VJZLQIPZNBPASX-OJJGEMKLSA-L","Average Mass":484.392,"Monoisotopic Mass":484.12389}
{"CAS":"831-61-8","Substance Name":"Ethyl gallate","IUPAC Name":"Ethyl 3,4,5-trihydroxybenzoate","Molecular Formula":"C9H10O5","SMILES":"CCOC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3","InChIKey":"VFPFQHQNJCMNBZ-UHFFFAOYSA-N","Average Mass":198.174,"Monoisotopic Mass":198.05282}
{"CAS":"616-06-8","Substance Name":"(+/-)-Norleucine","IUPAC Name":"Norleucine","Molecular Formula":"C6H13NO2","SMILES":"CCCCC(N)C(O)=O","InChI":"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","InChIKey":"LRQKBLKVPFOOQJ-UHFFFAOYSA-N","Average Mass":131.175,"Monoisotopic Mass":131.09463}
{"CAS":"2140-61-6","Substance Name":"5-Methylcytidine","IUPAC Name":"5-Methylcytidine","Molecular Formula":"C10H15N3O5","SMILES":"CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N","InChI":"InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1","InChIKey":"ZAYHVCMSTBRABG-JXOAFFINSA-N","Average Mass":257.246,"Monoisotopic Mass":257.10117}
{"CAS":"1116153-15-1","Substance Name":"Glionitrin A","Molecular Formula":"C13H11N3O5S2","SMILES":"CN1C(=O)[C@@]23CC4=C(C=C(C=C4)[N+]([O-])=O)N2C(=O)[C@]1(CO)SS3","InChI":"InChI=1S/C13H11N3O5S2/c1-14-10(18)12-5-7-2-3-8(16(20)21)4-9(7)15(12)11(19)13(14,6-17)23-22-12/h2-4,17H,5-6H2,1H3/t12-,13-/m0/s1","InChIKey":"VRFJINVAZRAFHH-STQMWFEESA-N","Average Mass":353.37,"Monoisotopic Mass":353.01401}
{"CAS":"808118-40-3","Substance Name":"FG-4592","IUPAC Name":"N-(4-Hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)glycine","Molecular Formula":"C19H16N2O5","SMILES":"CC1=C2C=C(OC3=CC=CC=C3)C=CC2=C(O)C(=N1)C(=O)NCC(O)=O","InChI":"InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)","InChIKey":"YOZBGTLTNGAVFU-UHFFFAOYSA-N","Average Mass":352.346,"Monoisotopic Mass":352.10592}
{"CAS":"125-42-8","Substance Name":"Vinbarbital","IUPAC Name":"5-Ethyl-5-(pent-2-en-2-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C11H16N2O3","SMILES":"CCC=C(C)C1(CC)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)","InChIKey":"RAFOHKSPUDGZPR-UHFFFAOYSA-N","Average Mass":224.26,"Monoisotopic Mass":224.11609}
{"CAS":"38753-75-2","Substance Name":"3-(3-Oxo-7alpha-methylsulfinyl-17beta-hydroxy-4-androsten-17alpha-yl)propionic acid gamma-lactone","IUPAC Name":"(1R,3aS,3bR,4R,9aR,9bS,11aS)-4-(Methanesulfinyl)-9a,11a-dimethyl-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7(3bH)-dione","Molecular Formula":"C23H32O4S","SMILES":"[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)S(C)=O","InChI":"InChI=1S/C23H32O4S/c1-21-8-4-15(24)12-14(21)13-18(28(3)26)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)27-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+,28?/m0/s1","InChIKey":"ADVFYBFTUKGFGC-FLWPULIFSA-N","Average Mass":404.57,"Monoisotopic Mass":404.20213}
{"CAS":"505-22-6","Substance Name":"1,3-Dioxane","IUPAC Name":"1,3-Dioxane","Molecular Formula":"C4H8O2","SMILES":"C1COCOC1","InChI":"InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2","InChIKey":"VDFVNEFVBPFDSB-UHFFFAOYSA-N","Average Mass":88.106,"Monoisotopic Mass":88.05243}
{"CAS":"NOCAS_859527","Substance Name":"(E/Z)-4‐[2‐(4‐hydroxyphenyl)ethenyl]phenol","IUPAC Name":"4,4'-(Ethene-1,2-diyl)diphenol","Molecular Formula":"C14H12O2","SMILES":"OC1=CC=C(C=CC2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H","InChIKey":"XLAIWHIOIFKLEO-UHFFFAOYSA-N","Average Mass":212.248,"Monoisotopic Mass":212.08373}
{"CAS":"401470-29-9","Substance Name":"Slotoxin"}
{"CAS":"3258-51-3","Substance Name":"Valofane","IUPAC Name":"N-Carbamoyl-5-methyl-2-oxo-3-(prop-2-en-1-yl)oxolane-3-carboxamide","Molecular Formula":"C10H14N2O4","SMILES":"CC1CC(CC=C)(C(=O)NC(N)=O)C(=O)O1","InChI":"InChI=1/C10H14N2O4/c1-3-4-10(7(13)12-9(11)15)5-6(2)16-8(10)14/h3,6H,1,4-5H2,2H3,(H3,11,12,13,15)","InChIKey":"LVJAHKSVOQLCEV-UHFFFAOYSA-N","Average Mass":226.232,"Monoisotopic Mass":226.09536}
{"CAS":"7783-72-4","Substance Name":"Vanadium fluoride (VF5)","Molecular Formula":"F5V","SMILES":"[F-].[F-].[F-].[F-].[F-].[V+5]","InChI":"InChI=1S/5FH.V/h5*1H;/q;;;;;+5/p-5","InChIKey":"NFVUDQKTAWONMJ-UHFFFAOYSA-I","Average Mass":145.9335,"Monoisotopic Mass":145.93597}
{"CAS":"53850-35-4","Substance Name":"Dubnium","IUPAC Name":"Dubnium","Molecular Formula":"Db","SMILES":"[Db]","Average Mass":270,"Monoisotopic Mass":270}
{"CAS":"263769-22-8","Substance Name":"Nocaine","IUPAC Name":"Methyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate","Molecular Formula":"C14H18ClNO2","SMILES":"COC(=O)[C@H]1CN(C)CC[C@@H]1C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1","InChIKey":"GDFVYUDIAQQDTA-OLZOCXBDSA-N","Average Mass":267.75,"Monoisotopic Mass":267.10261}
{"CAS":"NOCAS_1031829","Substance Name":"7-Hydroxy-2,3,4,8-tetramethoxyphenanthrene","Molecular Formula":"C18H18O5","SMILES":"COC1=C(OC)C(OC)=C2C(C=CC3=C2C=CC(O)=C3OC)=C1","InChI":"InChI=1S/C18H18O5/c1-20-14-9-10-5-6-12-11(7-8-13(19)16(12)21-2)15(10)18(23-4)17(14)22-3/h5-9,19H,1-4H3","InChIKey":"JILKBZSAOHQOQD-UHFFFAOYSA-N","Average Mass":314.337,"Monoisotopic Mass":314.11542}
{"CAS":"136145-07-8","Substance Name":"Arofylline","IUPAC Name":"3-(4-Chlorophenyl)-1-propyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C14H13ClN4O2","SMILES":"CCCN1C(=O)N(C2=C(NC=N2)C1=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)","InChIKey":"GVTLDPJNRVMCAL-UHFFFAOYSA-N","Average Mass":304.73,"Monoisotopic Mass":304.0727}
{"CAS":"NOCAS_1028442","Substance Name":"3-Cyclohexyl-N-{N-[3-(1H-imidazol-4-yl)propyl]carbamimidoyl}propanamide","Molecular Formula":"C16H27N5O","SMILES":"N=C(NCCCC1=CNC=N1)NC(=O)CCC1CCCCC1","InChI":"InChI=1S/C16H27N5O/c17-16(19-10-4-7-14-11-18-12-20-14)21-15(22)9-8-13-5-2-1-3-6-13/h11-13H,1-10H2,(H,18,20)(H3,17,19,21,22)","InChIKey":"QBGKYFYOFBXHFM-UHFFFAOYSA-N","Average Mass":305.426,"Monoisotopic Mass":305.22156}
{"CAS":"1608125-21-8","Substance Name":"N-[(1S)-1-[7-Fluoro-2-(2-pyridinyl)-3-quinolinyl]ethyl]-9H-purin-6-amine","Molecular Formula":"C21H16FN7","SMILES":"C[C@H](NC1=NC=NC2=C1NC=N2)C1=CC2=CC=C(F)C=C2N=C1C1=NC=CC=C1","InChI":"InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1","InChIKey":"KWRYMZHCQIOOEB-LBPRGKRZSA-N","Average Mass":385.406,"Monoisotopic Mass":385.14512}
{"CAS":"62669-70-9","Substance Name":"3,6-Diamino-9-(2-(methoxycarbonyl)phenyl)xanthylium chloride","IUPAC Name":"3,6-Diamino-9-[2-(methoxycarbonyl)phenyl]xanthen-10-ium chloride","Molecular Formula":"C21H17ClN2O3","SMILES":"[Cl-].COC(=O)C1=CC=CC=C1C1=C2C=CC(N)=CC2=[O+]C2=C1C=CC(N)=C2","InChI":"InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1","InChIKey":"TUFFYSFVSYUHPA-UHFFFAOYSA-M","Average Mass":380.83,"Monoisotopic Mass":380.09277}
{"CAS":"491-80-5","Substance Name":"Biochanin A","IUPAC Name":"5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O5","SMILES":"COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O","InChI":"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","InChIKey":"WUADCCWRTIWANL-UHFFFAOYSA-N","Average Mass":284.267,"Monoisotopic Mass":284.06847}
{"CAS":"82186-77-4","Substance Name":"Lumefantrine","IUPAC Name":"2-(Dibutylamino)-1-{(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}ethan-1-ol","Molecular Formula":"C30H32Cl3NO","SMILES":"CCCCN(CCCC)CC(O)C1=C2C3=CC=C(Cl)C=C3\\C(=C\\C3=CC=C(Cl)C=C3)C2=CC(Cl)=C1","InChI":"InChI=1/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-","InChIKey":"DYLGFOYVTXJFJP-MYYYXRDXSA-N","Average Mass":528.94,"Monoisotopic Mass":527.15495}
{"CAS":"1401708-83-5","Substance Name":"Dihexa","Molecular Formula":"C27H44N4O5","SMILES":"CCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCCCC(N)=O","InChI":"InChI=1S/C27H44N4O5/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t19-,22-,25-/m0/s1","InChIKey":"XEUVNVNAVKZSPT-JTJYXVOQSA-N","Average Mass":504.672,"Monoisotopic Mass":504.33117}
{"CAS":"110-02-1","Substance Name":"Thiophene","IUPAC Name":"Thiophene","Molecular Formula":"C4H4S","SMILES":"S1C=CC=C1","InChI":"InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H","InChIKey":"YTPLMLYBLZKORZ-UHFFFAOYSA-N","Average Mass":84.14,"Monoisotopic Mass":84.00337}
{"CAS":"1730-25-2","Substance Name":"Allylmagnesium bromide","IUPAC Name":"Bromido(prop-2-en-1-yl)magnesium","Molecular Formula":"C3H5BrMg","SMILES":"Br[Mg]CC=C","InChI":"InChI=1S/C3H5.BrH.Mg/c1-3-2;;/h3H,1-2H2;1H;/q;;+1/p-1","InChIKey":"FEMBXICCJNZMMC-UHFFFAOYSA-M","Average Mass":145.282,"Monoisotopic Mass":143.94251}
{"CAS":"353-59-3","Substance Name":"Methane, bromochlorodifluoro-","IUPAC Name":"Bromo(chloro)difluoromethane","Molecular Formula":"CBrClF2","SMILES":"FC(F)(Cl)Br","InChI":"InChI=1S/CBrClF2/c2-1(3,4)5","InChIKey":"MEXUFEQDCXZEON-UHFFFAOYSA-N","Average Mass":165.36,"Monoisotopic Mass":163.884}
{"CAS":"104-40-5","Substance Name":"4-Nonylphenol","IUPAC Name":"4-Nonylphenol","Molecular Formula":"C15H24O","SMILES":"CCCCCCCCCC1=CC=C(O)C=C1","InChI":"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3","InChIKey":"IGFHQQFPSIBGKE-UHFFFAOYSA-N","Average Mass":220.356,"Monoisotopic Mass":220.18272}
{"CAS":"6879-59-0","Substance Name":"Fumigaclavine A","IUPAC Name":"6,8alpha-Dimethylergolin-9beta-yl acetate","Molecular Formula":"C18H22N2O2","SMILES":"[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])[C@@H](OC(C)=O)[C@H](C)CN2C","InChI":"InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15-,17-,18+/m1/s1","InChIKey":"GJSSYQDXZLZOLR-ONUGHKICSA-N","Average Mass":298.386,"Monoisotopic Mass":298.16813}
{"CAS":"10540-29-1","Substance Name":"Tamoxifen","IUPAC Name":"2-{4-[(1Z)-1,2-Diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethan-1-amine","Molecular Formula":"C26H29NO","SMILES":"CC\\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-","InChIKey":"NKANXQFJJICGDU-QPLCGJKRSA-N","Average Mass":371.524,"Monoisotopic Mass":371.22492}
{"CAS":"119485-94-8","Substance Name":"1-Phenyl-N-propyl-2-pentanamine","Molecular Formula":"C14H23N","SMILES":"CCCNC(CCC)CC1=CC=CC=C1","InChI":"InChI=1/C14H23N/c1-3-8-14(15-11-4-2)12-13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3","InChIKey":"PBENSVGEGPJNFJ-UHFFFAOYNA-N","Average Mass":205.345,"Monoisotopic Mass":205.18305}
{"CAS":"49594-30-1","Substance Name":"1-Propanesulfonic acid, 3-mercapto-","IUPAC Name":"3-Sulfanylpropane-1-sulfonic acid","Molecular Formula":"C3H8O3S2","SMILES":"OS(=O)(=O)CCCS","InChI":"InChI=1S/C3H8O3S2/c4-8(5,6)3-1-2-7/h7H,1-3H2,(H,4,5,6)","InChIKey":"OBDVFOBWBHMJDG-UHFFFAOYSA-N","Average Mass":156.21,"Monoisotopic Mass":155.99149}
{"CAS":"25739-41-7","Substance Name":"4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methyoxyphenyl)-7-methoxy-","IUPAC Name":"5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O6","SMILES":"COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3","InChIKey":"ROCUOVBWAWAQFD-UHFFFAOYSA-N","Average Mass":314.293,"Monoisotopic Mass":314.07904}
{"CAS":"155-58-8","Substance Name":"Rhaponticin","IUPAC Name":"3-Hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl beta-D-glucopyranoside","Molecular Formula":"C21H24O9","SMILES":"COC1=C(O)C=C(\\C=C\\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1","InChI":"InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1","InChIKey":"GKAJCVFOJGXVIA-DXKBKAGUSA-N","Average Mass":420.414,"Monoisotopic Mass":420.14203}
{"CAS":"35873-49-5","Substance Name":"8-Cyclopentyl-1,3-dimethylxanthine","IUPAC Name":"8-Cyclopentyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C12H16N4O2","SMILES":"CN1C2=C(NC(=N2)C2CCCC2)C(=O)N(C)C1=O","InChI":"InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)","InChIKey":"SCVHFRLUNIOSGI-UHFFFAOYSA-N","Average Mass":248.286,"Monoisotopic Mass":248.12733}
{"CAS":"41708-72-9","Substance Name":"Tocainide","IUPAC Name":"N-(2,6-Dimethylphenyl)alaninamide","Molecular Formula":"C11H16N2O","SMILES":"CC(N)C(=O)NC1=C(C)C=CC=C1C","InChI":"InChI=1/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)","InChIKey":"BUJAGSGYPOAWEI-UHFFFAOYSA-N","Average Mass":192.262,"Monoisotopic Mass":192.12626}
{"CAS":"86696-87-9","Substance Name":"Aganodine","IUPAC Name":"N''-(4,7-Dichloro-1,3-dihydro-2H-isoindol-2-yl)guanidine","Molecular Formula":"C9H10Cl2N4","SMILES":"NC(N)=NN1CC2=C(Cl)C=CC(Cl)=C2C1","InChI":"InChI=1S/C9H10Cl2N4/c10-7-1-2-8(11)6-4-15(3-5(6)7)14-9(12)13/h1-2H,3-4H2,(H4,12,13,14)","InChIKey":"DFKHOVYSCCPSHR-UHFFFAOYSA-N","Average Mass":245.11,"Monoisotopic Mass":244.02825}
{"CAS":"9003-35-4","Substance Name":"Bakelite"}
{"CAS":"31570-39-5","Substance Name":"(-)-Cembrene A","IUPAC Name":"(1E,5E,9E,12R)-1,5,9-Trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene","Molecular Formula":"C20H32","SMILES":"CC(=C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C1","InChI":"InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+","InChIKey":"VWSPQDDPRITBAM-GDVLXBNMSA-N","Average Mass":272.476,"Monoisotopic Mass":272.2504}
{"CAS":"7784-02-3","Substance Name":"Silver dichromate","IUPAC Name":"Disilver(1+) mu-oxido(hexaoxido)dichromate(4-)","Molecular Formula":"Ag2Cr2O7","SMILES":"[Ag+].[Ag+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O","InChI":"InChI=1S/2Ag.2Cr.7O/q2*+1;;;;;;;;2*-1","InChIKey":"FCSCTLGIPUOGOC-UHFFFAOYSA-N","Average Mass":431.722,"Monoisotopic Mass":429.65559}
{"CAS":"7790-59-2","Substance Name":"Selenic acid, potassium salt (1:2)","IUPAC Name":"Dipotassium selenate","Molecular Formula":"K2O4Se","SMILES":"[K+].[K+].[O-][Se]([O-])(=O)=O","InChI":"InChI=1S/2K.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"YAZJAPBTUDGMKO-UHFFFAOYSA-L","Average Mass":221.164,"Monoisotopic Mass":221.82359}
{"CAS":"6484-52-2","Substance Name":"Ammonium nitrate","IUPAC Name":"Ammonium nitrate","Molecular Formula":"H4N2O3","SMILES":"[NH4+].[O-][N+]([O-])=O","InChI":"InChI=1S/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1","InChIKey":"DVARTQFDIMZBAA-UHFFFAOYSA-O","Average Mass":80.043,"Monoisotopic Mass":80.02219}
{"CAS":"860642-69-9","Substance Name":"3-[5-{1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-2H-isoindol-2-yl]cyclopent-2-en-1-one","IUPAC Name":"3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-2H-isoindol-2-yl]cyclopent-2-en-1-one","Molecular Formula":"C29H28F7NO2","SMILES":"[H][C@](C)(O[C@@]1([H])CC[C@]2([H])CN(C[C@@]2([H])[C@]1([H])C1=CC=C(F)C=C1)C1=CC(=O)CC1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1","InChIKey":"FLNYCRJBCNNHRH-OIYLJQICSA-N","Average Mass":555.537,"Monoisotopic Mass":555.20083}
{"CAS":"14439-61-3","Substance Name":"4′-Chlorodiazepam","IUPAC Name":"7-Chloro-5-(4-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H12Cl2N2O","SMILES":"CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3","InChIKey":"PUMYFTJOWAJIKF-UHFFFAOYSA-N","Average Mass":319.19,"Monoisotopic Mass":318.03267}
{"CAS":"55589-62-3","Substance Name":"Acesulfame potassium","IUPAC Name":"Potassium 6-methyl-2,2,4-trioxo-2H,4H-1,2lambda~6~,3-oxathiazin-3-ide","Molecular Formula":"C4H4KNO4S","SMILES":"[K+].CC1=CC(=O)[N-]S(=O)(=O)O1","InChI":"InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1","InChIKey":"WBZFUFAFFUEMEI-UHFFFAOYSA-M","Average Mass":201.24,"Monoisotopic Mass":200.94981}
{"CAS":"10103-46-5","Substance Name":"Calcium phosphate"}
{"CAS":"13981-56-1","Substance Name":"18 Fluorine","IUPAC Name":"(~18~F)Fluorine","Molecular Formula":"[18F]","SMILES":"[18F]","InChI":"InChI=1S/F/i1-1","InChIKey":"YCKRFDGAMUMZLT-BJUDXGSMSA-N","Average Mass":18.00094,"Monoisotopic Mass":18.00094}
{"CAS":"118-71-8","Substance Name":"Maltol","IUPAC Name":"3-Hydroxy-2-methyl-4H-pyran-4-one","Molecular Formula":"C6H6O3","SMILES":"CC1=C(O)C(=O)C=CO1","InChI":"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","InChIKey":"XPCTZQVDEJYUGT-UHFFFAOYSA-N","Average Mass":126.111,"Monoisotopic Mass":126.03169}
{"CAS":"12134-57-5","Substance Name":"Akaganeite","IUPAC Name":"Hydroxido(oxido)iron","Molecular Formula":"FeHO2","SMILES":"O[Fe]=O","InChI":"InChI=1S/Fe.H2O.O/h;1H2;/q+1;;/p-1","InChIKey":"AEIXRCIKZIZYPM-UHFFFAOYSA-M","Average Mass":88.851,"Monoisotopic Mass":88.93259}
{"CAS":"12137-74-5","Substance Name":"Lead sulfide (PbS2)","IUPAC Name":"Plumbanedithione","Molecular Formula":"PbS2","SMILES":"S=[Pb]=S","InChI":"InChI=1S/Pb.2S","InChIKey":"KBRXASHFOYJLED-UHFFFAOYSA-N","Average Mass":271.3,"Monoisotopic Mass":271.92079}
{"CAS":"142-72-3","Substance Name":"Magnesium acetate","IUPAC Name":"Magnesium diacetate","Molecular Formula":"C4H6MgO4","SMILES":"[Mg++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Mg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"UEGPKNKPLBYCNK-UHFFFAOYSA-L","Average Mass":142.393,"Monoisotopic Mass":142.01165}
{"CAS":"594860-23-8","Substance Name":"Evariquinone","IUPAC Name":"1,2,3-Trihydroxy-8-methoxy-6-methylanthracene-9,10-dione","Molecular Formula":"C16H12O6","SMILES":"COC1=CC(C)=CC2=C1C(=O)C1=C(C=C(O)C(O)=C1O)C2=O","InChI":"InChI=1S/C16H12O6/c1-6-3-7-11(10(4-6)22-2)15(20)12-8(13(7)18)5-9(17)14(19)16(12)21/h3-5,17,19,21H,1-2H3","InChIKey":"DCNMIRIWFDFXKU-UHFFFAOYSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"68786-66-3","Substance Name":"Triclabendazole","IUPAC Name":"5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylsulfanyl)-1H-benzimidazole","Molecular Formula":"C14H9Cl3N2OS","SMILES":"CSC1=NC2=C(N1)C=C(OC1=CC=CC(Cl)=C1Cl)C(Cl)=C2","InChI":"InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)","InChIKey":"NQPDXQQQCQDHHW-UHFFFAOYSA-N","Average Mass":359.65,"Monoisotopic Mass":357.95012}
{"CAS":"556-89-8","Substance Name":"Nitrourea","IUPAC Name":"N-Nitrourea","Molecular Formula":"CH3N3O3","SMILES":"NC(=O)N[N+]([O-])=O","InChI":"InChI=1S/CH3N3O3/c2-1(5)3-4(6)7/h(H3,2,3,5)","InChIKey":"CMUOJBJRZUHRMU-UHFFFAOYSA-N","Average Mass":105.053,"Monoisotopic Mass":105.01744}
{"CAS":"176-63-6","Substance Name":"Spiro(4.5)decane","IUPAC Name":"Spiro[4.5]decane","Molecular Formula":"C10H18","SMILES":"C1CCC2(C1)CCCCC2","InChI":"InChI=1S/C10H18/c1-2-6-10(7-3-1)8-4-5-9-10/h1-9H2","InChIKey":"CTDQAGUNKPRERK-UHFFFAOYSA-N","Average Mass":138.254,"Monoisotopic Mass":138.14085}
{"CAS":"74131-77-4","Substance Name":"Ticabesone","IUPAC Name":"S-Methyl 6alpha,9-difluoro-11beta,17alpha-dihydroxy-16alpha-methyl-3-oxoandrosta-1,4-diene-17beta-carbothioate","Molecular Formula":"C22H28F2O4S","SMILES":"CSC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","InChI":"InChI=1S/C22H28F2O4S/c1-11-7-13-14-9-16(23)15-8-12(25)5-6-19(15,2)21(14,24)17(26)10-20(13,3)22(11,28)18(27)29-4/h5-6,8,11,13-14,16-17,26,28H,7,9-10H2,1-4H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1","InChIKey":"TYVHQHCXWZVELU-GQKYHHCASA-N","Average Mass":426.52,"Monoisotopic Mass":426.16764}
{"CAS":"156-81-0","Substance Name":"2,4-Diaminopyrimidine","IUPAC Name":"Pyrimidine-2,4-diaminato(2-)","Molecular Formula":"C4H6N4","SMILES":"NC1=NC(N)=NC=C1","InChI":"InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)","InChIKey":"YAAWASYJIRZXSZ-UHFFFAOYSA-N","Average Mass":110.12,"Monoisotopic Mass":110.05925}
{"CAS":"129791-92-0","Substance Name":"Rifalazil","Molecular Formula":"C51H66N4O13","SMILES":"CO[C@H]1\\C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)\\C(C)=C/C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C(O)C=C(C=C5O1)N1CCN(CC(C)C)CC1)C4=C3C2=O","InChI":"InChI=1S/C51H66N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,33-34,41-43,46,57-60H,16-19,23H2,1-11H3,(H,53,63)/b13-12-,20-15-,26-14-/t25-,27+,28+,29+,33?,34-,41?,42-,43+,46+,51-/m0/s1","InChIKey":"SJLYFRIUDPAJDQ-JGJXKCBSSA-N","Average Mass":943.104,"Monoisotopic Mass":942.46264}
{"CAS":"824-11-3","Substance Name":"2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane, 4-ethyl-","IUPAC Name":"4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane","Molecular Formula":"C6H11O3P","SMILES":"CCC12COP(OC1)OC2","InChI":"InChI=1S/C6H11O3P/c1-2-6-3-7-10(8-4-6)9-5-6/h2-5H2,1H3","InChIKey":"QRUSNTDXJQBKBI-UHFFFAOYSA-N","Average Mass":162.125,"Monoisotopic Mass":162.04458}
{"CAS":"144-68-3","Substance Name":"Zeaxanthin","IUPAC Name":"(3R,3'R)-beta,beta-Carotene-3,3'-diol","Molecular Formula":"C40H56O2","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C","InChI":"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1","InChIKey":"JKQXZKUSFCKOGQ-QAYBQHTQSA-N","Average Mass":568.886,"Monoisotopic Mass":568.42803}
{"CAS":"3796-70-1","Substance Name":"(E)-6,10-Dimethylundeca-5,9-dien-2-one","IUPAC Name":"(5E)-6,10-Dimethylundeca-5,9-dien-2-one","Molecular Formula":"C13H22O","SMILES":"CC(C)=CCC\\C(C)=C\\CCC(C)=O","InChI":"InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+","InChIKey":"HNZUNIKWNYHEJJ-FMIVXFBMSA-N","Average Mass":194.318,"Monoisotopic Mass":194.16707}
{"CAS":"1088-11-5","Substance Name":"Desmethyldiazepam","IUPAC Name":"7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H11ClN2O","SMILES":"ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)","InChIKey":"AKPLHCDWDRPJGD-UHFFFAOYSA-N","Average Mass":270.72,"Monoisotopic Mass":270.05599}
{"CAS":"171228-49-2","Substance Name":"Posaconazole","IUPAC Name":"2,5-Anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-\nD-threo-pentitol","Molecular Formula":"C37H42F2N8O4","SMILES":"CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1","InChI":"InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1","InChIKey":"RAGOYPUPXAKGKH-XAKZXMRKSA-N","Average Mass":700.792,"Monoisotopic Mass":700.32971}
{"CAS":"22128-62-7","Substance Name":"Carbonochloridic acid, chloromethyl ester","IUPAC Name":"Chloromethyl carbonochloridate","Molecular Formula":"C2H2Cl2O2","SMILES":"ClCOC(Cl)=O","InChI":"InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2","InChIKey":"JYWJULGYGOLCGW-UHFFFAOYSA-N","Average Mass":128.94,"Monoisotopic Mass":127.94318}
{"CAS":"606143-89-9","Substance Name":"MEK-162","IUPAC Name":"5-(4-Bromo-2-fluoroanilino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide","Molecular Formula":"C17H15BrF2N4O3","SMILES":"CN1C=NC2=C1C=C(C(=O)NOCCO)C(NC1=C(F)C=C(Br)C=C1)=C2F","InChI":"InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)","InChIKey":"ACWZRVQXLIRSDF-UHFFFAOYSA-N","Average Mass":441.233,"Monoisotopic Mass":440.02956}
{"CAS":"692-13-7","Substance Name":"Buformin","IUPAC Name":"N-Butyltriimidodicarbonic diamide","Molecular Formula":"C6H15N5","SMILES":"CCCCNC(=N)NC(N)=N","InChI":"InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)","InChIKey":"XSEUMFJMFFMCIU-UHFFFAOYSA-N","Average Mass":157.221,"Monoisotopic Mass":157.13275}
{"CAS":"13772-29-7","Substance Name":"Phosphoric acid, zirconium(4+) salt (2:1)","IUPAC Name":"Zirconium(4+) bis(hydrogen phosphate)","Molecular Formula":"H2O8P2Zr","SMILES":"[Zr+4].OP([O-])([O-])=O.OP([O-])([O-])=O","InChI":"InChI=1S/2H3O4P.Zr/c2*1-5(2,3)4;/h2*(H3,1,2,3,4);/q;;+4/p-4","InChIKey":"QOKYJGZIKILTCY-UHFFFAOYSA-J","Average Mass":283.18,"Monoisotopic Mass":281.82719}
{"CAS":"153832-46-3","Substance Name":"Ertapenem","IUPAC Name":"(4R,5S,6S)-3-({(3S,5S)-5-[(3-Carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid ","Molecular Formula":"C22H25N3O7S","SMILES":"C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N2C1=O)C(O)=O","InChI":"InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1","InChIKey":"JUZNIMUFDBIJCM-ANEDZVCMSA-N","Average Mass":475.52,"Monoisotopic Mass":475.14132}
{"CAS":"3559-74-8","Substance Name":"5-(Trimethylsilyl)-1,3-cyclopentadiene","IUPAC Name":"(Cyclopenta-2,4-dien-1-yl)(trimethyl)silane","Molecular Formula":"C8H14Si","SMILES":"C[Si](C)(C)C1C=CC=C1","InChI":"InChI=1S/C8H14Si/c1-9(2,3)8-6-4-5-7-8/h4-8H,1-3H3","InChIKey":"VMFHCJPMKUTMMQ-UHFFFAOYSA-N","Average Mass":138.285,"Monoisotopic Mass":138.08648}
{"CAS":"14066-20-7","Substance Name":"Dihydrogen phosphate","IUPAC Name":"Dihydrogen phosphate","Molecular Formula":"H2O4P","SMILES":"OP(O)([O-])=O","InChI":"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1","InChIKey":"NBIIXXVUZAFLBC-UHFFFAOYSA-M","Average Mass":96.986,"Monoisotopic Mass":96.96962}
{"CAS":"8007-61-2","Substance Name":"Verdigris"}
{"CAS":"18107-18-1","Substance Name":"Silane, (diazomethyl)trimethyl-","IUPAC Name":"(Diazomethyl)(trimethyl)silane","Molecular Formula":"C4H10N2Si","SMILES":"C[Si](C)(C)C=[N+]=[N-]","InChI":"InChI=1S/C4H10N2Si/c1-7(2,3)4-6-5/h4H,1-3H3","InChIKey":"ONDSBJMLAHVLMI-UHFFFAOYSA-N","Average Mass":114.223,"Monoisotopic Mass":114.06132}
{"CAS":"313682-08-5","Substance Name":"Brecanavir","IUPAC Name":"(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-[(2H-1,3-benzodioxole-5-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate","Molecular Formula":"C33H41N3O10S2","SMILES":"CC(C)CN(C[C@@H](O)[C@H](CC1=CC=C(OCC2=CSC(C)=N2)C=C1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1","InChIKey":"JORVRJNILJXMMG-OLNQLETPSA-N","Average Mass":703.82,"Monoisotopic Mass":703.22334}
{"CAS":"146849-92-5","Substance Name":"1-(4-Ethoxy-3,5-dimethoxyphenyl)propan-2-amine","IUPAC Name":"1-(4-Ethoxy-3,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C13H21NO3","SMILES":"CCOC1=C(OC)C=C(CC(C)N)C=C1OC","InChI":"InChI=1S/C13H21NO3/c1-5-17-13-11(15-3)7-10(6-9(2)14)8-12(13)16-4/h7-9H,5-6,14H2,1-4H3","InChIKey":"AHLXCGRWNKUNTQ-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"NOCAS_1045778","Substance Name":"Dehydrohexahydroxydiphenic acid","Molecular Formula":"C14H10O11","SMILES":"OC(=O)C1=CC(=O)C2(O)OC3=C(C1C2(O)O)C(=CC(O)=C3O)C(O)=O","InChI":"InChI=1/C14H10O11/c15-5-1-3(11(18)19)7-8-4(12(20)21)2-6(16)14(24,13(8,22)23)25-10(7)9(5)17/h1-2,8,15,17,22-24H,(H,18,19)(H,20,21)","InChIKey":"ZMIDWLVYIBGXNC-UHFFFAOYNA-N","Average Mass":354.223,"Monoisotopic Mass":354.02231}
{"CAS":"17912-87-7","Substance Name":"Myricitrin","IUPAC Name":"5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside","Molecular Formula":"C21H20O12","SMILES":"C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1","InChIKey":"DCYOADKBABEMIQ-OWMUPTOHSA-N","Average Mass":464.379,"Monoisotopic Mass":464.09548}
{"CAS":"42924-53-8","Substance Name":"Nabumetone","IUPAC Name":"4-(6-Methoxynaphthalen-2-yl)butan-2-one","Molecular Formula":"C15H16O2","SMILES":"COC1=CC2=CC=C(CCC(C)=O)C=C2C=C1","InChI":"InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3","InChIKey":"BLXXJMDCKKHMKV-UHFFFAOYSA-N","Average Mass":228.291,"Monoisotopic Mass":228.11503}
{"CAS":"69304-47-8","Substance Name":"Brivudine","IUPAC Name":"5-[(E)-2-Bromoethenyl]-2'-deoxyuridine","Molecular Formula":"C11H13BrN2O5","SMILES":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(\\C=C\\Br)C(=O)NC1=O","InChI":"InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1","InChIKey":"ODZBBRURCPAEIQ-PIXDULNESA-N","Average Mass":333.138,"Monoisotopic Mass":332.00079}
{"CAS":"79-38-9","Substance Name":"Chlorotrifluoroethylene","IUPAC Name":"1-Chloro-1,2,2-trifluoroethene","Molecular Formula":"C2ClF3","SMILES":"FC(F)=C(F)Cl","InChI":"InChI=1S/C2ClF3/c3-1(4)2(5)6","InChIKey":"UUAGAQFQZIEFAH-UHFFFAOYSA-N","Average Mass":116.47,"Monoisotopic Mass":115.96406}
{"CAS":"7129-70-6","Substance Name":"(1Z,3Z,5Z,7Z)-Cyclonona-1,3,5,7-tetraene","IUPAC Name":"(1Z,3Z,5Z,7Z)-Cyclonona-1,3,5,7-tetraene","Molecular Formula":"C9H10","SMILES":"C1\\C=C/C=C\\C=C/C=C\\1","InChI":"InChI=1S/C9H10/c1-2-4-6-8-9-7-5-3-1/h1-8H,9H2/b3-1-,4-2-,7-5-,8-6-","InChIKey":"GORPVKZVZYAFSO-KZPCVFJPSA-N","Average Mass":118.179,"Monoisotopic Mass":118.07825}
{"CAS":"110-59-8","Substance Name":"Valeronitrile","IUPAC Name":"Pentanenitrile","Molecular Formula":"C5H9N","SMILES":"CCCCC#N","InChI":"InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3","InChIKey":"RFFFKMOABOFIDF-UHFFFAOYSA-N","Average Mass":83.134,"Monoisotopic Mass":83.0735}
{"CAS":"2998-57-4","Substance Name":"Estramustine","IUPAC Name":"17beta-Hydroxyestra-1,3,5(10)-trien-3-yl bis(2-chloroethyl)carbamate","Molecular Formula":"C23H31Cl2NO3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1","InChIKey":"FRPJXPJMRWBBIH-RBRWEJTLSA-N","Average Mass":440.41,"Monoisotopic Mass":439.1681}
{"CAS":"610757-17-0","Substance Name":"trans-Diptoindonesin B","IUPAC Name":"5-[(2S,2'S,3S,3'S)-5-[(E)-2-(3,5-Dihydroxyphenyl)ethenyl]-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro[3,4'-bi-1-benzofuran]-3'-yl]benzene-1,3-diol","Molecular Formula":"C42H32O9","SMILES":"OC1=CC=C(C=C1)[C@H]1OC2=CC=C(\\C=C\\C3=CC(O)=CC(O)=C3)C=C2[C@@H]1C1=C2[C@@H]([C@H](OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1+/t38-,39+,41+,42+/m0/s1","InChIKey":"BDJSWDYSJPVUJA-DVYDPXLZSA-N","Average Mass":680.709,"Monoisotopic Mass":680.20463}
{"CAS":"103192-48-9","Substance Name":"PUBCHEM_71433950","Molecular Formula":"C14H22LiN5O11P3","SMILES":"[Li].CC(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP=O)N1C=NC2C1=NC=NC=2N |^1:0|","InChI":"InChI=1S/C14H22N5O11P3.Li/c1-7(2)3-26-32(22,23)30-33(24,25)27-4-8-11(29-31-21)10(20)14(28-8)19-6-18-9-12(15)16-5-17-13(9)19;/h5-8,10-11,14,20H,3-4H2,1-2H3,(H,22,23)(H,24,25)(H2,15,16,17);","InChIKey":"YYIZHKHPRGZDBS-UHFFFAOYSA-N","Average Mass":536.22,"Monoisotopic Mass":536.06887}
{"CAS":"130929-57-6","Substance Name":"Entacapone","IUPAC Name":"(2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide","Molecular Formula":"C14H15N3O5","SMILES":"CCN(CC)C(=O)C(=C\\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\\C#N","InChI":"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+","InChIKey":"JRURYQJSLYLRLN-BJMVGYQFSA-N","Average Mass":305.29,"Monoisotopic Mass":305.10117}
{"CAS":"530-62-1","Substance Name":"1,1'-Carbonylbis(1H-imidazole)","IUPAC Name":"Di(1H-imidazol-1-yl)methanone","Molecular Formula":"C7H6N4O","SMILES":"O=C(N1C=CN=C1)N1C=CN=C1","InChI":"InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H","InChIKey":"PFKFTWBEEFSNDU-UHFFFAOYSA-N","Average Mass":162.152,"Monoisotopic Mass":162.05416}
{"CAS":"61337-87-9","Substance Name":"(S)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine","Molecular Formula":"C17H19N3","SMILES":"[H][C@]12CN(C)CCN1C1=C(CC3=C2C=CC=C3)C=CC=N1","InChI":"InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1","InChIKey":"RONZAEMNMFQXRA-MRXNPFEDSA-N","Average Mass":265.36,"Monoisotopic Mass":265.1579}
{"CAS":"29536-41-2","Substance Name":"Eupalitin","IUPAC Name":"3,5-Dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O7","SMILES":"COC1=C(OC)C(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","InChIKey":"KWMAWXWUGIEVDG-UHFFFAOYSA-N","Average Mass":330.292,"Monoisotopic Mass":330.07395}
{"CAS":"10049-04-4","Substance Name":"Chlorine dioxide","IUPAC Name":"Chlorosyloxidanyl","Molecular Formula":"ClO2","SMILES":"[O][Cl]=O","InChI":"InChI=1S/ClO2/c2-1-3","InChIKey":"OSVXSBDYLRYLIG-UHFFFAOYSA-N","Average Mass":67.45,"Monoisotopic Mass":66.95868}
{"CAS":"76276-09-0","Substance Name":"[7]Circulene","Molecular Formula":"C28H14","SMILES":"C1=CC2=C3C4=C5C(C=CC6=C5C5=C(C=C6)C=CC6=C5C3=C(C=C2)C=C6)=CC=C14","InChI":"InChI=1S/C28H14/c1-2-16-5-6-18-9-11-20-13-14-21-12-10-19-8-7-17-4-3-15(1)22-23(16)25(18)27(20)28(21)26(19)24(17)22/h1-14H","InChIKey":"BFKUXIISMLUVMJ-UHFFFAOYSA-N","Average Mass":350.42,"Monoisotopic Mass":350.10955}
{"CAS":"17084-13-8","Substance Name":"Potassium hexafluorophosphate","IUPAC Name":"Potassium hexafluoridophosphate(1-)","Molecular Formula":"F6KP","SMILES":"[K+].F[P-](F)(F)(F)(F)F","InChI":"InChI=1S/F6P.K/c1-7(2,3,4,5)6;/q-1;+1","InChIKey":"YZDGRYDIGCWVND-UHFFFAOYSA-N","Average Mass":184.0625,"Monoisotopic Mass":183.92789}
{"CAS":"903-71-9","Substance Name":"6alpha-Methylprogesterone","IUPAC Name":"6alpha-Methylpregn-4-ene-3,20-dione","Molecular Formula":"C22H32O2","SMILES":"C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12","InChI":"InChI=1S/C22H32O2/c1-13-11-16-18-6-5-17(14(2)23)21(18,3)10-8-19(16)22(4)9-7-15(24)12-20(13)22/h12-13,16-19H,5-11H2,1-4H3/t13-,16-,17+,18-,19-,21+,22+/m0/s1","InChIKey":"GNFABWAPJFOZSF-KTORGGLSSA-N","Average Mass":328.496,"Monoisotopic Mass":328.24023}
{"CAS":"354-33-6","Substance Name":"Pentafluoroethane","IUPAC Name":"1,1,1,2,2-Pentafluoroethane","Molecular Formula":"C2HF5","SMILES":"FC(F)C(F)(F)F","InChI":"InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H","InChIKey":"GTLACDSXYULKMZ-UHFFFAOYSA-N","Average Mass":120.022,"Monoisotopic Mass":119.99984}
{"CAS":"2608-48-2","Substance Name":"5-(4-Nitrophenyl)-2,4-pentadien-1-al","IUPAC Name":"5-(4-Nitrophenyl)penta-2,4-dienal","Molecular Formula":"C11H9NO3","SMILES":"[O-][N+](=O)C1=CC=C(C=CC=CC=O)C=C1","InChI":"InChI=1S/C11H9NO3/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h1-9H","InChIKey":"BKLWQDSDJBFRDF-UHFFFAOYSA-N","Average Mass":203.197,"Monoisotopic Mass":203.05824}
{"CAS":"1332708-14-1","Substance Name":"N-Benzyl-4-(isobutylamino)-2-[4-(tetrahydropyran-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide","Molecular Formula":"C26H38N6O2","SMILES":"CC(C)CNC1=NC(=NC=C1C(=O)NCC1=CC=CC=C1)N1CCN(CC2CCCOC2)CC1","InChI":"InChI=1/C26H38N6O2/c1-20(2)15-27-24-23(25(33)28-16-21-7-4-3-5-8-21)17-29-26(30-24)32-12-10-31(11-13-32)18-22-9-6-14-34-19-22/h3-5,7-8,17,20,22H,6,9-16,18-19H2,1-2H3,(H,28,33)(H,27,29,30)","InChIKey":"PPANZCQXFYBGHN-UHFFFAOYNA-N","Average Mass":466.63,"Monoisotopic Mass":466.30562}
{"CAS":"7783-92-8","Substance Name":"Silver chlorate","IUPAC Name":"Silver(1+) chlorate","Molecular Formula":"AgClO3","SMILES":"[Ag+].[O-][Cl](=O)=O","InChI":"InChI=1S/Ag.ClHO3/c;2-1(3)4/h;(H,2,3,4)/q+1;/p-1","InChIKey":"SDLBJIZEEMKQKY-UHFFFAOYSA-M","Average Mass":191.32,"Monoisotopic Mass":189.85869}
{"CAS":"7787-49-7","Substance Name":"Beryllium fluoride","IUPAC Name":"Beryllium difluoride","Molecular Formula":"BeF2","SMILES":"F[Be]F","InChI":"InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2","InChIKey":"JZKFIPKXQBZXMW-UHFFFAOYSA-L","Average Mass":47.00899,"Monoisotopic Mass":47.00899}
{"CAS":"4170-30-3","Substance Name":"Crotonaldehyde","IUPAC Name":"But-2-enal","Molecular Formula":"C4H6O","SMILES":"CC=CC=O","InChI":"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3","InChIKey":"MLUCVPSAIODCQM-UHFFFAOYSA-N","Average Mass":70.091,"Monoisotopic Mass":70.04187}
{"CAS":"372513-99-0","Substance Name":"[4′-[3-[(2R,5R)-2,5-Dimethyl-1-pyrrolidinyl]propoxy][1,1′-biphenyl]-4-yl]-4-morpholinylmethanone","IUPAC Name":"(4'-{3-[(2R,5R)-2,5-Dimethylpyrrolidin-1-yl]propoxy}[1,1'-biphenyl]-4-yl)(morpholin-4-yl)methanone","Molecular Formula":"C26H34N2O3","SMILES":"C[C@@H]1CC[C@@H](C)N1CCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)N1CCOCC1","InChI":"InChI=1S/C26H34N2O3/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27/h6-13,20-21H,3-5,14-19H2,1-2H3/t20-,21-/m1/s1","InChIKey":"CFUHKRLMDNFZED-NHCUHLMSSA-N","Average Mass":422.569,"Monoisotopic Mass":422.25694}
{"CAS":"593-90-8","Substance Name":"Trimethylborane","IUPAC Name":"Trimethylborane","Molecular Formula":"C3H9B","SMILES":"CB(C)C","InChI":"InChI=1S/C3H9B/c1-4(2)3/h1-3H3","InChIKey":"WXRGABKACDFXMG-UHFFFAOYSA-N","Average Mass":55.92,"Monoisotopic Mass":56.07973}
{"CAS":"7784-45-4","Substance Name":"Arsenous triiodide","IUPAC Name":"Arsorous triiodide","Molecular Formula":"AsI3","SMILES":"I[As](I)I","InChI":"InChI=1S/AsI3/c2-1(3)4","InChIKey":"IKIBSPLDJGAHPX-UHFFFAOYSA-N","Average Mass":455.63501,"Monoisotopic Mass":455.63501}
{"CAS":"12136-50-4","Substance Name":"Potassium pentasulfide","IUPAC Name":"Dipotassium pentasulfane-1,5-diide","Molecular Formula":"K2S5","SMILES":"[K]SSSSS[K]","InChI":"InChI=1S/2K.H2S5/c;;1-3-5-4-2/h;;1-2H/q2*+1;/p-2","InChIKey":"HXTWSRHHRRWRDG-UHFFFAOYSA-L","Average Mass":238.5,"Monoisotopic Mass":237.78777}
{"CAS":"105165-22-8","Substance Name":"Testosterone buciclate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl (1s,4S)-4-butylcyclohexane-1-carboxylate","Molecular Formula":"C30H46O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)[C@H]3CC[C@H](CCCC)CC3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C30H46O3/c1-4-5-6-20-7-9-21(10-8-20)28(32)33-27-14-13-25-24-12-11-22-19-23(31)15-17-29(22,2)26(24)16-18-30(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20-,21-,24-,25-,26-,27-,29-,30-/m0/s1","InChIKey":"ODZDZTOROXGJAV-LSABMMMUSA-N","Average Mass":454.695,"Monoisotopic Mass":454.3447}
{"CAS":"4657-20-9","Substance Name":"Cyclotetrasiloxane, 2,2,4,6,6,8-hexamethyl-4,8-diphenyl-","IUPAC Name":"2,2,4,6,6,8-Hexamethyl-4,8-diphenyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane","Molecular Formula":"C18H28O4Si4","SMILES":"C[Si]1(C)O[Si](C)(O[Si](C)(C)O[Si](C)(O1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H28O4Si4/c1-23(2)19-25(5,17-13-9-7-10-14-17)21-24(3,4)22-26(6,20-23)18-15-11-8-12-16-18/h7-16H,1-6H3","InChIKey":"ZTQZMPQJXABFNC-UHFFFAOYSA-N","Average Mass":420.758,"Monoisotopic Mass":420.10647}
{"CAS":"12184-22-4","Substance Name":"Molybdenum(4+) chloride cyclopenta-2,4-dien-1-ide (1/2/2)","IUPAC Name":"Molybdenum(4+) chloride cyclopenta-2,4-dien-1-ide (1/2/2)","Molecular Formula":"C10H10Cl2Mo","SMILES":"[Cl-].[Cl-].[Mo+4].[CH-]1C=CC=C1.[CH-]1C=CC=C1","InChI":"InChI=1S/2C5H5.2ClH.Mo/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2","InChIKey":"KJXKHGDHXCOQTK-UHFFFAOYSA-L","Average Mass":297.04,"Monoisotopic Mass":297.92136}
{"CAS":"1407-14-3","Substance Name":"Helenine"}
{"CAS":"NOCAS_1027754","Substance Name":"Angustific Acid A","Molecular Formula":"C30H40O4","SMILES":"CC(=C)[C@H]1C[C@H]2OC(=O)CC[C@@]11C[C@]11CC[C@]3(C)C(=CC[C@@]3(C)[C@H]21)C(=C)CC\\C=C(\\C)C(O)=O","InChI":"InChI=1/C30H40O4/c1-18(2)22-16-23-25-28(6)12-10-21(19(3)8-7-9-20(4)26(32)33)27(28,5)14-15-30(25)17-29(22,30)13-11-24(31)34-23/h9-10,22-23,25H,1,3,7-8,11-17H2,2,4-6H3,(H,32,33)/b20-9-/t22-,23-,25+,27-,28+,29-,30+/s2","InChIKey":"OEBCOPKBNAGZEV-GNJWDAJONA-N","Average Mass":464.646,"Monoisotopic Mass":464.29266}
{"CAS":"24968-12-5","Substance Name":"Polybutylene terephthalate"}
{"CAS":"110-62-3","Substance Name":"Pentanal","IUPAC Name":"Pentanal","Molecular Formula":"C5H10O","SMILES":"CCCCC=O","InChI":"InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3","InChIKey":"HGBOYTHUEUWSSQ-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"256383-45-6","Substance Name":"4-Nonylphenylboronic acid","IUPAC Name":"(4-Nonylphenyl)boronic acid","Molecular Formula":"C15H25BO2","SMILES":"CCCCCCCCCC1=CC=C(C=C1)B(O)O","InChI":"InChI=1S/C15H25BO2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h10-13,17-18H,2-9H2,1H3","InChIKey":"VONVJOGSLHAKOX-UHFFFAOYSA-N","Average Mass":248.17,"Monoisotopic Mass":248.19476}
{"CAS":"79130-64-6","Substance Name":"Ansoxetine","IUPAC Name":"6-[3-(Dimethylamino)-1-phenylpropoxy]-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C26H25NO3","SMILES":"CN(C)CCC(OC1=CC2=C(OC(=CC2=O)C2=CC=CC=C2)C=C1)C1=CC=CC=C1","InChI":"InChI=1/C26H25NO3/c1-27(2)16-15-24(19-9-5-3-6-10-19)29-21-13-14-25-22(17-21)23(28)18-26(30-25)20-11-7-4-8-12-20/h3-14,17-18,24H,15-16H2,1-2H3","InChIKey":"JDQWJVUVMKPZLU-UHFFFAOYSA-N","Average Mass":399.49,"Monoisotopic Mass":399.18344}
{"CAS":"152-58-9","Substance Name":"Cortodoxone","IUPAC Name":"17,21-Dihydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O4","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1","InChIKey":"WHBHBVVOGNECLV-OBQKJFGGSA-N","Average Mass":346.467,"Monoisotopic Mass":346.21441}
{"CAS":"503-80-0","Substance Name":"Arsine, oxybis(dimethyl-","IUPAC Name":"Tetramethyldiarsoxane","Molecular Formula":"C4H12As2O","SMILES":"C[As](C)O[As](C)C","InChI":"InChI=1S/C4H12As2O/c1-5(2)7-6(3)4/h1-4H3","InChIKey":"LOKPKYSOCCPWIZ-UHFFFAOYSA-N","Average Mass":225.982,"Monoisotopic Mass":225.93201}
{"CAS":"219810-59-0","Substance Name":"Neramexane","IUPAC Name":"1,3,3,5,5-Pentamethylcyclohexan-1-amine","Molecular Formula":"C11H23N","SMILES":"CC1(C)CC(C)(C)CC(C)(N)C1","InChI":"InChI=1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3","InChIKey":"OGZQTTHDGQBLBT-UHFFFAOYSA-N","Average Mass":169.312,"Monoisotopic Mass":169.18305}
{"CAS":"60607-68-3","Substance Name":"Indenolol","Molecular Formula":"C15H21NO2","SMILES":"CC(C)NCC(O)CO*.C1C=CC2=CC=CC=C12 |c:10,14,t:12,16,lp:3:1,6:2,8:2,m:9:14.17|","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"1050477-31-0","Substance Name":"Finerenone","IUPAC Name":"(4S)-4-(4-Cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide","Molecular Formula":"C21H22N4O3","SMILES":"CCOC1=NC=C(C)C2=C1[C@H](C1=C(OC)C=C(C=C1)C#N)C(C(N)=O)=C(C)N2","InChI":"InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1","InChIKey":"BTBHLEZXCOBLCY-QGZVFWFLSA-N","Average Mass":378.432,"Monoisotopic Mass":378.16919}
{"CAS":"NOCAS_1031469","Substance Name":"Berkeleytrione","Molecular Formula":"C26H34O7","SMILES":"COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC=C1C(C)(C)C(=O)C[C@@H](O)[C@@]31C)C(=O)[C@](C)(O)C2=O","InChI":"InChI=1S/C26H34O7/c1-13-22(4)12-15-23(5,26(13,20(31)33-8)19(30)25(7,32)18(22)29)10-9-14-21(2,3)16(27)11-17(28)24(14,15)6/h9,15,17,28,32H,1,10-12H2,2-8H3/t15-,17-,22-,23+,24-,25+,26+/m1/s1","InChIKey":"BNDPVNXDSQOTOY-OKCDOLPESA-N","Average Mass":458.551,"Monoisotopic Mass":458.23045}
{"CAS":"2226-71-3","Substance Name":"(3R)-3-Hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen phosphate","IUPAC Name":"N~3~-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide","Molecular Formula":"C11H23N2O7PS","SMILES":"CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS","InChI":"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1","InChIKey":"JDMUPRLRUUMCTL-VIFPVBQESA-N","Average Mass":358.35,"Monoisotopic Mass":358.09636}
{"CAS":"113662-23-0","Substance Name":"Gadobenic acid","IUPAC Name":"Gadolinium hydrogen 4-carboxylato-5,8,11-tris(carboxylatomethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oate (1/2/1)","Molecular Formula":"C22H28GdN3O11","SMILES":"[H+].[H+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)C(COCC1=CC=CC=C1)C([O-])=O","InChI":"InChI=1/C22H31N3O11.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;+3/p-3","InChIKey":"MXZROTBGJUUXID-UHFFFAOYSA-K","Average Mass":667.73,"Monoisotopic Mass":668.09649}
{"CAS":"7789-77-7","Substance Name":"Calcium monohydrogen phosphate dihydrate","IUPAC Name":"Calcium hydrogen phosphate--water (1/1/2)","Molecular Formula":"CaH5O6P","SMILES":"O.O.[Ca++].OP([O-])([O-])=O","InChI":"InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2","InChIKey":"XAAHAAMILDNBPS-UHFFFAOYSA-L","Average Mass":172.086,"Monoisotopic Mass":171.94497}
{"CAS":"3604-87-3","Substance Name":"alpha-Ecdysone","IUPAC Name":"(20R,22R)-2beta,3beta,14,22,25-Pentahydroxy-5beta-cholest-7-en-6-one","Molecular Formula":"C27H44O6","SMILES":"[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)[C@H](O)CCC(C)(C)O","InChI":"InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16-,17+,19+,20-,22-,23+,25-,26-,27-/m1/s1","InChIKey":"UPEZCKBFRMILAV-HXUSGADLSA-N","Average Mass":464.643,"Monoisotopic Mass":464.31379}
{"CAS":"83-74-9","Substance Name":"Ibogaine","IUPAC Name":"(6xi)-12-Methoxyibogamine","Molecular Formula":"C20H26N2O","SMILES":"[H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])N(C3)CCC1=C2NC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1","InChIKey":"HSIBGVUMFOSJPD-CFDPKNGZSA-N","Average Mass":310.441,"Monoisotopic Mass":310.20451}
{"CAS":"155928-24-8","Substance Name":"4-Amino-N-[1-[3-(4-fluorophenoxy)propyl]-4-methyl-4-piperidinyl]-5-iodo-2-methoxybenzamide","IUPAC Name":"4-Amino-5-iodo-2-methoxy-N-[4-methyl-1-(3-phenoxypropyl)piperidin-4-yl]benzamide","Molecular Formula":"C23H30IN3O3","SMILES":"COC1=CC(N)=C(I)C=C1C(=O)NC1(C)CCN(CCCOC2=CC=CC=C2)CC1","InChI":"InChI=1S/C23H30IN3O3/c1-23(26-22(28)18-15-19(24)20(25)16-21(18)29-2)9-12-27(13-10-23)11-6-14-30-17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14,25H2,1-2H3,(H,26,28)","InChIKey":"JEXJMOZTQKQBEX-UHFFFAOYSA-N","Average Mass":523.415,"Monoisotopic Mass":523.13319}
{"CAS":"574-84-5","Substance Name":"Fraxetin","IUPAC Name":"7,8-Dihydroxy-6-methoxy-2H-1-benzopyran-2-one","Molecular Formula":"C10H8O5","SMILES":"COC1=C(O)C(O)=C2OC(=O)C=CC2=C1","InChI":"InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3","InChIKey":"HAVWRBANWNTOJX-UHFFFAOYSA-N","Average Mass":208.169,"Monoisotopic Mass":208.03717}
{"CAS":"61-24-5","Substance Name":"Cephalosporin C","IUPAC Name":"(6R,7R)-3-[(Acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H21N3O8S","SMILES":"[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O","InChI":"InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1","InChIKey":"HOKIDJSKDBPKTQ-GLXFQSAKSA-N","Average Mass":415.42,"Monoisotopic Mass":415.10494}
{"CAS":"27503-81-7","Substance Name":"Ensulizole","IUPAC Name":"2-Phenyl-1H-benzimidazole-5-sulfonic acid","Molecular Formula":"C13H10N2O3S","SMILES":"OS(=O)(=O)C1=CC2=C(NC(=N2)C2=CC=CC=C2)C=C1","InChI":"InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)","InChIKey":"UVCJGUGAGLDPAA-UHFFFAOYSA-N","Average Mass":274.29,"Monoisotopic Mass":274.04121}
{"CAS":"3904-18-5","Substance Name":"1-(2,4,5-trimethoxyphenyl)propan-1-one","IUPAC Name":"1-(2,4,5-Trimethoxyphenyl)propan-1-one","Molecular Formula":"C12H16O4","SMILES":"CCC(=O)C1=CC(OC)=C(OC)C=C1OC","InChI":"InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3","InChIKey":"KUQHFNICKXWOBZ-UHFFFAOYSA-N","Average Mass":224.256,"Monoisotopic Mass":224.10486}
{"CAS":"82-57-5","Substance Name":"Visnagin","IUPAC Name":"4-Methoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one","Molecular Formula":"C13H10O4","SMILES":"COC1=C2C=COC2=CC2=C1C(=O)C=C(C)O2","InChI":"InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3","InChIKey":"NZVQLVGOZRELTG-UHFFFAOYSA-N","Average Mass":230.219,"Monoisotopic Mass":230.05791}
{"CAS":"872-85-5","Substance Name":"Pyridin-4-carboxaldehyde","IUPAC Name":"Pyridine-4-carbaldehyde","Molecular Formula":"C6H5NO","SMILES":"O=CC1=CC=NC=C1","InChI":"InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","InChIKey":"BGUWFUQJCDRPTL-UHFFFAOYSA-N","Average Mass":107.112,"Monoisotopic Mass":107.03711}
{"CAS":"104206-82-8","Substance Name":"Mesotrione","IUPAC Name":"2-[4-(Methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione","Molecular Formula":"C14H13NO7S","SMILES":"CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C1C(=O)CCCC1=O)[N+]([O-])=O","InChI":"InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3","InChIKey":"KPUREKXXPHOJQT-UHFFFAOYSA-N","Average Mass":339.32,"Monoisotopic Mass":339.04127}
{"CAS":"1307245-86-8","Substance Name":"LY-2940094","Molecular Formula":"C22H23ClF2N4O2S","SMILES":"CC1=NN(C=C1CN1CCC2(CC1)OCC(F)(F)C1=C2SC(Cl)=C1)C1=NC=CC=C1CO","InChI":"InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3","InChIKey":"NKQHBJNRBKHUQR-UHFFFAOYSA-N","Average Mass":480.96,"Monoisotopic Mass":480.11983}
{"CAS":"18356-28-0","Substance Name":"Rolziracetam","IUPAC Name":"Dihydro-1H-pyrrolizine-3,5(2H,6H)-dione","Molecular Formula":"C7H9NO2","SMILES":"O=C1CCC2CCC(=O)N12","InChI":"InChI=1S/C7H9NO2/c9-6-3-1-5-2-4-7(10)8(5)6/h5H,1-4H2","InChIKey":"IEZDOKQWPWZVQF-UHFFFAOYSA-N","Average Mass":139.154,"Monoisotopic Mass":139.06333}
{"CAS":"60662-16-0","Substance Name":"Binedaline","IUPAC Name":"N~1~,N~1~,N~2~-Trimethyl-N~2~-(3-phenyl-1H-indol-1-yl)ethane-1,2-diamine","Molecular Formula":"C19H23N3","SMILES":"CN(C)CCN(C)N1C=C(C2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1S/C19H23N3/c1-20(2)13-14-21(3)22-15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22/h4-12,15H,13-14H2,1-3H3","InChIKey":"SXYFFMXPDDGOEK-UHFFFAOYSA-N","Average Mass":293.414,"Monoisotopic Mass":293.1892}
{"CAS":"5080-60-4","Substance Name":"1-Methyl-1,2,3,4-tetrahydro-8-quinolinol","Molecular Formula":"C10H13NO","SMILES":"CN1CCCC2=CC=CC(O)=C12","InChI":"InChI=1S/C10H13NO/c1-11-7-3-5-8-4-2-6-9(12)10(8)11/h2,4,6,12H,3,5,7H2,1H3","InChIKey":"AXONCVPTTFHNOI-UHFFFAOYSA-N","Average Mass":163.22,"Monoisotopic Mass":163.09971}
{"CAS":"52503-47-6","Substance Name":"Ethoxylated propoxylated ethylenediamine"}
{"CAS":"83-34-1","Substance Name":"3-Methylindole","IUPAC Name":"3-Methyl-1H-indole","Molecular Formula":"C9H9N","SMILES":"CC1=CNC2=C1C=CC=C2","InChI":"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3","InChIKey":"ZFRKQXVRDFCRJG-UHFFFAOYSA-N","Average Mass":131.178,"Monoisotopic Mass":131.0735}
{"CAS":"7775-11-3","Substance Name":"Sodium chromate","IUPAC Name":"Disodium tetraoxidochromate(2-)","Molecular Formula":"CrNa2O4","SMILES":"[Na+].[Na+].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.2Na.4O/q;2*+1;;;2*-1","InChIKey":"PXLIDIMHPNPGMH-UHFFFAOYSA-N","Average Mass":161.972,"Monoisotopic Mass":161.8997}
{"CAS":"17117-34-9","Substance Name":"3-Nitrobenzanthrone","IUPAC Name":"3-Nitro-7H-benzo[de]anthracen-7-one","Molecular Formula":"C17H9NO3","SMILES":"[O-][N+](=O)C1=CC=C2C3=C(C=CC=C3)C(=O)C3=C2C1=CC=C3","InChI":"InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H","InChIKey":"QAJOWHGESRCVLY-UHFFFAOYSA-N","Average Mass":275.263,"Monoisotopic Mass":275.05824}
{"CAS":"128-08-5","Substance Name":"1-Bromopyrrolidine-2,5-dione","IUPAC Name":"1-Bromopyrrolidine-2,5-dione","Molecular Formula":"C4H4BrNO2","SMILES":"BrN1C(=O)CCC1=O","InChI":"InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2","InChIKey":"PCLIMKBDDGJMGD-UHFFFAOYSA-N","Average Mass":177.985,"Monoisotopic Mass":176.94254}
{"CAS":"292-65-9","Substance Name":"Azocine","Molecular Formula":"C7H7N","SMILES":"C1=C/C=C\\N=C/C=C\\1","InChI":"InChI=1S/C7H7N/c1-2-4-6-8-7-5-3-1/h1-7H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-","InChIKey":"XXRGLCKZBCIEKO-BONZMOEMSA-N","Average Mass":105.14,"Monoisotopic Mass":105.05785}
{"CAS":"9037-55-2","Substance Name":"D-Galactan"}
{"CAS":"212891-05-9","Substance Name":"1,5-Di-O-caffeoylquinic acid","IUPAC Name":"(1R,3R,4S,5R)-1,3-Bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexane-1-carboxylic acid","Molecular Formula":"C25H24O12","SMILES":"O[C@@H]1C[C@](C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@H]1O)(OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O","InChI":"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1","InChIKey":"YDDUMTOHNYZQPO-RVXRWRFUSA-N","Average Mass":516.455,"Monoisotopic Mass":516.12678}
{"CAS":"17340-16-8","Substance Name":"4,5-Dihydro-5-oxo-1H-imidazole-4-propanoic acid","IUPAC Name":"3-(5-Oxo-4,5-dihydro-1H-imidazol-4-yl)propanal","Molecular Formula":"C6H8N2O2","SMILES":"[H]C(=O)CCC1N=CNC1=O","InChI":"InChI=1/C6H8N2O2/c9-3-1-2-5-6(10)8-4-7-5/h3-5H,1-2H2,(H,7,8,10)","InChIKey":"AELBCMJIOOTPOA-UHFFFAOYNA-N","Average Mass":140.142,"Monoisotopic Mass":140.05858}
{"CAS":"15471-89-3","Substance Name":"2-Amino-1-(3,4-dimethoxyphenyl)ethanol","IUPAC Name":"2-Amino-1-(3,4-dimethoxyphenyl)ethan-1-ol","Molecular Formula":"C10H15NO3","SMILES":"COC1=C(OC)C=C(C=C1)C(O)CN","InChI":"InChI=1/C10H15NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,12H,6,11H2,1-2H3","InChIKey":"WIUFFBGZBFVVDL-UHFFFAOYSA-N","Average Mass":197.234,"Monoisotopic Mass":197.10519}
{"CAS":"186497-07-4","Substance Name":"Zibotentan","IUPAC Name":"N-(3-Methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide","Molecular Formula":"C19H16N6O4S","SMILES":"COC1=NC(C)=CN=C1NS(=O)(=O)C1=CC=CN=C1C1=CC=C(C=C1)C1=NN=CO1","InChI":"InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)","InChIKey":"FJHHZXWJVIEFGJ-UHFFFAOYSA-N","Average Mass":424.44,"Monoisotopic Mass":424.09537}
{"CAS":"135285-90-4","Substance Name":"Hexanitrohexaazaisowurtzitane","IUPAC Name":"1,3,4,7,8,10-Hexanitrooctahydro-1H-5,2,6-(epiminomethanetriylimino)imidazo[4,5-b]pyrazine","Molecular Formula":"C6H6N12O12","SMILES":"[O-][N+](=O)N1C2C3N(C4C(N3[N+]([O-])=O)N(C(C1N4[N+]([O-])=O)N2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H","InChIKey":"NDYLCHGXSQOGMS-UHFFFAOYSA-N","Average Mass":438.186,"Monoisotopic Mass":438.02281}
{"CAS":"54815-06-4","Substance Name":"alpha-Multistriatin","IUPAC Name":"(1R,2S,4R,5S)-5-Ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane","Molecular Formula":"C10H18O2","SMILES":"CC[C@]12OC[C@H](O1)[C@@H](C)C[C@H]2C","InChI":"InChI=1/C10H18O2/c1-4-10-8(3)5-7(2)9(12-10)6-11-10/h7-9H,4-6H2,1-3H3/t7-,8+,9-,10-/s2","InChIKey":"YMBRJMLOGNZRFY-JTZCYGOWNA-N","Average Mass":170.252,"Monoisotopic Mass":170.13068}
{"CAS":"31868-18-5","Substance Name":"Mexazolam","IUPAC Name":"10-Chloro-11b-(2-chlorophenyl)-3-methyl-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one","Molecular Formula":"C18H16Cl2N2O2","SMILES":"CC1COC2(N1CC(=O)NC1=CC=C(Cl)C=C21)C1=CC=CC=C1Cl","InChI":"InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)","InChIKey":"ANUCDXCTICZJRH-UHFFFAOYSA-N","Average Mass":363.24,"Monoisotopic Mass":362.05888}
{"CAS":"76-09-5","Substance Name":"2,3-Butanediol, 2,3-dimethyl-","IUPAC Name":"2,3-Dimethylbutane-2,3-diol","Molecular Formula":"C6H14O2","SMILES":"CC(C)(O)C(C)(C)O","InChI":"InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3","InChIKey":"IVDFJHOHABJVEH-UHFFFAOYSA-N","Average Mass":118.176,"Monoisotopic Mass":118.09938}
{"CAS":"3254-66-8","Substance Name":"Diisopropyl paraoxon","IUPAC Name":"4-Nitrophenyl dipropan-2-yl phosphate","Molecular Formula":"C12H18NO6P","SMILES":"CC(C)OP(=O)(OC(C)C)OC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C12H18NO6P/c1-9(2)17-20(16,18-10(3)4)19-12-7-5-11(6-8-12)13(14)15/h5-10H,1-4H3","InChIKey":"SHMLKFTUAKLHHF-UHFFFAOYSA-N","Average Mass":303.251,"Monoisotopic Mass":303.08717}
{"CAS":"17029-21-9","Substance Name":"Rhenium(VII) fluoride","IUPAC Name":"Rhenium(7+) heptafluoride","Molecular Formula":"F7Re","SMILES":"F[Re](F)(F)(F)(F)(F)F","InChI":"InChI=1S/7FH.Re/h7*1H;/q;;;;;;;+7/p-7","InChIKey":"HFHBKXWKPQUYIA-UHFFFAOYSA-G","Average Mass":319.196,"Monoisotopic Mass":319.94457}
{"CAS":"155-09-9","Substance Name":"Tranylcypromine","IUPAC Name":"(1R,2S)-2-Phenylcyclopropan-1-amine","Molecular Formula":"C9H11N","SMILES":"N[C@@H]1C[C@H]1C1=CC=CC=C1","InChI":"InChI=1/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/s2","InChIKey":"AELCINSCMGFISI-DTWKUNHWSA-N","Average Mass":133.194,"Monoisotopic Mass":133.08915}
{"CAS":"51630-58-1","Substance Name":"Fenvalerate","IUPAC Name":"Cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate","Molecular Formula":"C25H22ClNO3","SMILES":"CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3","InChIKey":"NYPJDWWKZLNGGM-UHFFFAOYSA-N","Average Mass":419.91,"Monoisotopic Mass":419.12882}
{"CAS":"75-78-5","Substance Name":"Dimethyldichlorosilane","IUPAC Name":"Dichloro(dimethyl)silane","Molecular Formula":"C2H6Cl2Si","SMILES":"C[Si](C)(Cl)Cl","InChI":"InChI=1S/C2H6Cl2Si/c1-5(2,3)4/h1-2H3","InChIKey":"LIKFHECYJZWXFJ-UHFFFAOYSA-N","Average Mass":129.06,"Monoisotopic Mass":127.96158}
{"CAS":"1659302-89-2","Substance Name":"(20E)-Pregn-4-ene-3,20-dione 20-[O-[(phosphonooxy)methyl]oxime] sodium salt (1:2)","Molecular Formula":"C22H32NNa2O6P","SMILES":"[Na+].[Na+].[H][C@@]12CC[C@H](\\C(C)=N\\OCOP([O-])([O-])=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C22H34NO6P.2Na/c1-14(23-28-13-29-30(25,26)27)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3;;/h12,17-20H,4-11,13H2,1-3H3,(H2,25,26,27);;/q;2*+1/p-2/b23-14+;;/t17-,18+,19-,20-,21-,22+;;/m0../s1","InChIKey":"SXDGHAWSHQZKQM-ZZSMYOISSA-L","Average Mass":483.452,"Monoisotopic Mass":483.17626}
{"CAS":"118343-19-4","Substance Name":"2-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-1-methyl-2,3-dihydro-1H-isoindole","IUPAC Name":"2-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-1-methyl-2,3-dihydro-1H-isoindole","Molecular Formula":"C13H17N3","SMILES":"CC1N(CC2=NCCN2)CC2=CC=CC=C12","InChI":"InChI=1/C13H17N3/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13/h2-5,10H,6-9H2,1H3,(H,14,15)","InChIKey":"SGOFAUSEYBZKDQ-UHFFFAOYSA-N","Average Mass":215.3,"Monoisotopic Mass":215.14225}
{"CAS":"268203-93-6","Substance Name":"Udenafil","IUPAC Name":"3-(1-Methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzene-1-sulfonamide","Molecular Formula":"C25H36N6O4S","SMILES":"CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C","InChI":"InChI=1/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)","InChIKey":"IYFNEFQTYQPVOC-UHFFFAOYSA-N","Average Mass":516.66,"Monoisotopic Mass":516.25188}
{"CAS":"84031-17-4","Substance Name":"7-Bromo-5-(o-chlorophenyl)-2,3-dihydro-2-(methoxymethyl)-1-methyl-1H-1,4-benzodiazepine","IUPAC Name":"7-Bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepine","Molecular Formula":"C18H18BrClN2O","SMILES":"COCC1CN=C(C2=C(Cl)C=CC=C2)C2=C(C=CC(Br)=C2)N1C","InChI":"InChI=1/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3","InChIKey":"WABYCCJHARSRBH-UHFFFAOYSA-N","Average Mass":393.71,"Monoisotopic Mass":392.0291}
{"CAS":"7791-10-8","Substance Name":"Strontium chlorate (Sr(ClO3)2)","IUPAC Name":"Strontium dichlorate","Molecular Formula":"Cl2O6Sr","SMILES":"[Sr++].[O-][Cl](=O)=O.[O-][Cl](=O)=O","InChI":"InChI=1S/2ClHO3.Sr/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2","InChIKey":"FRTABACCYANHFP-UHFFFAOYSA-L","Average Mass":254.51,"Monoisotopic Mass":253.81281}
{"CAS":"516-06-3","Substance Name":"DL-Valine","IUPAC Name":"Valine","Molecular Formula":"C5H11NO2","SMILES":"CC(C)C(N)C(O)=O","InChI":"InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)","InChIKey":"KZSNJWFQEVHDMF-UHFFFAOYSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"3688-24-2","Substance Name":"(2,3-Dimethyl-2-butanyl)borane","Molecular Formula":"C6H15B","SMILES":"BC(C)(C)C(C)C","InChI":"InChI=1S/C6H15B/c1-5(2)6(3,4)7/h5H,7H2,1-4H3","InChIKey":"DFZFZKDSPYJVRQ-UHFFFAOYSA-N","Average Mass":98,"Monoisotopic Mass":98.12668}
{"CAS":"3382-95-4","Substance Name":"Vincaminol","IUPAC Name":"14alpha-(Hydroxymethyl)-3alpha,16alpha-14,15-dihydroeburnamenin-14beta-ol","Molecular Formula":"C20H26N2O2","SMILES":"[H][C@]12N3CCC[C@@]1(CC)C[C@](O)(CO)N1C4=CC=CC=C4C(CC3)=C21","InChI":"InChI=1S/C20H26N2O2/c1-2-19-9-5-10-21-11-8-15-14-6-3-4-7-16(14)22(17(15)18(19)21)20(24,12-19)13-23/h3-4,6-7,18,23-24H,2,5,8-13H2,1H3/t18-,19+,20+/m1/s1","InChIKey":"YCXHPBHFOLIYEB-AABGKKOBSA-N","Average Mass":326.44,"Monoisotopic Mass":326.19943}
{"CAS":"534-51-0","Substance Name":"3,5-Diiodo-DL-thyronine","IUPAC Name":"O-(4-Hydroxyphenyl)-3,5-diiodotyrosine","Molecular Formula":"C15H13I2NO4","SMILES":"NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O","InChI":"InChI=1/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)","InChIKey":"ZHSOTLOTTDYIIK-UHFFFAOYSA-N","Average Mass":525.081,"Monoisotopic Mass":524.8934}
{"CAS":"13453-32-2","Substance Name":"Thallium(3+) trichloride","IUPAC Name":"Thallium(3+) trichloride","Molecular Formula":"Cl3Tl","SMILES":"[Cl-].[Cl-].[Cl-].[Tl+3]","InChI":"InChI=1S/3ClH.Tl/h3*1H;/q;;;+3/p-3","InChIKey":"KTZHUTMWYRHVJB-UHFFFAOYSA-K","Average Mass":310.73,"Monoisotopic Mass":309.88099}
{"CAS":"9014-42-0","Substance Name":"Thrombopoietin"}
{"CAS":"499-81-0","Substance Name":"Pyridine-3,5-dicarboxylic acid","IUPAC Name":"Pyridine-3,5-dicarboxylic acid","Molecular Formula":"C7H5NO4","SMILES":"OC(=O)C1=CC(=CN=C1)C(O)=O","InChI":"InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)","InChIKey":"MPFLRYZEEAQMLQ-UHFFFAOYSA-N","Average Mass":167.12,"Monoisotopic Mass":167.02186}
{"CAS":"72599-27-0","Substance Name":"Miglustat","IUPAC Name":"(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)piperidine-3,4,5-triol","Molecular Formula":"C10H21NO4","SMILES":"CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO","InChI":"InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1","InChIKey":"UQRORFVVSGFNRO-UTINFBMNSA-N","Average Mass":219.281,"Monoisotopic Mass":219.14706}
{"CAS":"143782-37-0","Substance Name":"4-[3-(2-Hydroxyethyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile","IUPAC Name":"4-[3-(2-Hydroxyethyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile","Molecular Formula":"C15H14F3N3O2S","SMILES":"CC1(C)N(CCO)C(=S)N(C1=O)C1=CC=C(C#N)C(=C1)C(F)(F)F","InChI":"InChI=1S/C15H14F3N3O2S/c1-14(2)12(23)21(13(24)20(14)5-6-22)10-4-3-9(8-19)11(7-10)15(16,17)18/h3-4,7,22H,5-6H2,1-2H3","InChIKey":"HNTMVNIRYPJDDJ-UHFFFAOYSA-N","Average Mass":357.35,"Monoisotopic Mass":357.07588}
{"CAS":"79082-92-1","Substance Name":"Fructose 2,6-diphosphate","IUPAC Name":"2,6-Di-O-phosphono-beta-D-fructofuranose","Molecular Formula":"C6H14O12P2","SMILES":"OC[C@@]1(OP(O)(O)=O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1","InChIKey":"YXWOAJXNVLXPMU-ZXXMMSQZSA-N","Average Mass":340.114,"Monoisotopic Mass":339.99605}
{"CAS":"621-84-1","Substance Name":"Benzyl carbamate","IUPAC Name":"Benzyl carbamate","Molecular Formula":"C8H9NO2","SMILES":"NC(=O)OCC1=CC=CC=C1","InChI":"InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)","InChIKey":"PUJDIJCNWFYVJX-UHFFFAOYSA-N","Average Mass":151.165,"Monoisotopic Mass":151.06333}
{"CAS":"928-96-1","Substance Name":"(Z)-3-Hexen-1-ol","IUPAC Name":"(3Z)-Hex-3-en-1-ol","Molecular Formula":"C6H12O","SMILES":"CC\\C=C/CCO","InChI":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-","InChIKey":"UFLHIIWVXFIJGU-ARJAWSKDSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"622-44-6","Substance Name":"Phenylcarbylamine chloride","IUPAC Name":"Phenylcarbonimidoyl","Molecular Formula":"C7H5Cl2N","SMILES":"ClC(Cl)=NC1=CC=CC=C1","InChI":"InChI=1S/C7H5Cl2N/c8-7(9)10-6-4-2-1-3-5-6/h1-5H","InChIKey":"TTWWZVGVBRPHLE-UHFFFAOYSA-N","Average Mass":174.02,"Monoisotopic Mass":172.97991}
{"CAS":"NOCAS_1026598","Substance Name":"Andrographis paniculata"}
{"CAS":"509-80-8","Substance Name":"Mitraphylline","IUPAC Name":"Methyl 19alpha-methyl-2-oxoformosanan-16-carboxylate","Molecular Formula":"C21H24N2O4","SMILES":"COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)NC1=CC=CC=C41","InChI":"InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1","InChIKey":"JMIAZDVHNCCPDM-DAFCLMLCSA-N","Average Mass":368.433,"Monoisotopic Mass":368.17361}
{"CAS":"2219-78-5","Substance Name":"6-Ethyl-3,4-dimethylphenol","IUPAC Name":"2-Ethyl-4,5-dimethylphenol","Molecular Formula":"C10H14O","SMILES":"CCC1=C(O)C=C(C)C(C)=C1","InChI":"InChI=1S/C10H14O/c1-4-9-5-7(2)8(3)6-10(9)11/h5-6,11H,4H2,1-3H3","InChIKey":"ZUDAICPAUJSPHK-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"52230-62-3","Substance Name":"(17beta)-17-[(1-Oxohexyl)oxy]estr-4-en-3-one","IUPAC Name":"3-Oxoestr-4-en-17beta-yl hexanoate","Molecular Formula":"C24H36O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C24H36O3/c1-3-4-5-6-23(26)27-22-12-11-21-20-9-7-16-15-17(25)8-10-18(16)19(20)13-14-24(21,22)2/h15,18-22H,3-14H2,1-2H3/t18-,19+,20+,21-,22-,24-/m0/s1","InChIKey":"SBKWVCUBCYGVKF-XFIIBVRQSA-N","Average Mass":372.549,"Monoisotopic Mass":372.26644}
{"CAS":"10081-39-7","Substance Name":"Reichardt's dye","IUPAC Name":"2~5~-(2,4,6-Triphenylpyridin-1-ium-1-yl)[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-olate","Molecular Formula":"C41H29NO","SMILES":"[O-]C1=C(C=C(C=C1C1=CC=CC=C1)[N+]1=C(C=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C41H29NO/c43-41-37(31-18-8-2-9-19-31)28-36(29-38(41)32-20-10-3-11-21-32)42-39(33-22-12-4-13-23-33)26-35(30-16-6-1-7-17-30)27-40(42)34-24-14-5-15-25-34/h1-29H","InChIKey":"UWOVWIIOKHRNKU-UHFFFAOYSA-N","Average Mass":551.689,"Monoisotopic Mass":551.22492}
{"CAS":"157-20-0","Substance Name":"thiirene","IUPAC Name":"Thiirene","Molecular Formula":"C2H2S","SMILES":"S1C=C1","InChI":"InChI=1S/C2H2S/c1-2-3-1/h1-2H","InChIKey":"JTQAPFZZCXWQNQ-UHFFFAOYSA-N","Average Mass":58.1,"Monoisotopic Mass":57.98772}
{"CAS":"79517-20-7","Substance Name":"(+-)-Tortuosamine","Molecular Formula":"C20H26N2O2","SMILES":"CNCCC1(CCC2=C(C1)C=CC=N2)C1=CC(OC)=C(OC)C=C1","InChI":"InChI=1/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3","InChIKey":"QFRVOGLOHJOHAY-UHFFFAOYNA-N","Average Mass":326.44,"Monoisotopic Mass":326.19943}
{"CAS":"17650-84-9","Substance Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C27H30O15","SMILES":"[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1","InChIKey":"RTATXGUCZHCSNG-QHWHWDPRSA-N","Average Mass":594.522,"Monoisotopic Mass":594.15847}
{"CAS":"499-49-0","Substance Name":"Uvitic acid","IUPAC Name":"5-Methylbenzene-1,3-dicarboxylic acid","Molecular Formula":"C9H8O4","SMILES":"CC1=CC(=CC(=C1)C(O)=O)C(O)=O","InChI":"InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)","InChIKey":"PMZBHPUNQNKBOA-UHFFFAOYSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"89-51-0","Substance Name":"Benzeneacetic acid, 2-carboxy-","IUPAC Name":"2-(Carboxymethyl)benzoic acid","Molecular Formula":"C9H8O4","SMILES":"OC(=O)CC1=C(C=CC=C1)C(O)=O","InChI":"InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","InChIKey":"ZHQLTKAVLJKSKR-UHFFFAOYSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"102-09-0","Substance Name":"Diphenylcarbonate","IUPAC Name":"Diphenyl carbonate","Molecular Formula":"C13H10O3","SMILES":"O=C(OC1=CC=CC=C1)OC1=CC=CC=C1","InChI":"InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H","InChIKey":"ROORDVPLFPIABK-UHFFFAOYSA-N","Average Mass":214.22,"Monoisotopic Mass":214.06299}
{"CAS":"25522-96-7","Substance Name":"3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one","IUPAC Name":"3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one","Molecular Formula":"C21H30O5","SMILES":"CC(C)CC(=O)C1=C(O)C(O)(C(CC=C(C)C)C1=O)C(=O)CC=C(C)C","InChI":"InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3","InChIKey":"QARXXMMQVDCYGZ-UHFFFAOYSA-N","Average Mass":362.466,"Monoisotopic Mass":362.20932}
{"CAS":"106243-16-7","Substance Name":"Thioperamide","IUPAC Name":"N-Cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide","Molecular Formula":"C15H24N4S","SMILES":"S=C(NC1CCCCC1)N1CCC(CC1)C1=CN=CN1","InChI":"InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)","InChIKey":"QKDDJDBFONZGBW-UHFFFAOYSA-N","Average Mass":292.45,"Monoisotopic Mass":292.17217}
{"CAS":"468-61-1","Substance Name":"Oxeladin","IUPAC Name":"2-[2-(Diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate","Molecular Formula":"C20H33NO3","SMILES":"CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1","InChI":"InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3","InChIKey":"IQADUMSPOQKAAO-UHFFFAOYSA-N","Average Mass":335.488,"Monoisotopic Mass":335.24604}
{"CAS":"59-96-1","Substance Name":"Phenoxybenzamine","IUPAC Name":"N-Benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine","Molecular Formula":"C18H22ClNO","SMILES":"CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1","InChI":"InChI=1/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3","InChIKey":"QZVCTJOXCFMACW-UHFFFAOYSA-N","Average Mass":303.83,"Monoisotopic Mass":303.13899}
{"CAS":"99665-00-6","Substance Name":"Flomoxef","IUPAC Name":"(6R,7R)-7-{2-[(Difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C15H18F2N6O7S2","SMILES":"[H][C@]12OCC(CSC3=NN=NN3CCO)=C(N1C(=O)[C@]2(NC(=O)CSC(F)F)OC)C(O)=O","InChI":"InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1","InChIKey":"UHRBTBZOWWGKMK-DOMZBBRYSA-N","Average Mass":496.46,"Monoisotopic Mass":496.06465}
{"CAS":"71801-45-1","Substance Name":"Ixocarpalactone A","IUPAC Name":"(4S,4aR,5aR,6aS,6bS,8S,9R,9aS,11aS,11bR)-9-{(1R,2R)-1-[(2R,3R,4R)-3,4-Dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl}-4,8-dihydroxy-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydrocy\nclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one (non-preferred name)","Molecular Formula":"C28H40O8","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](O)[C@]([H])([C@@](C)(O)[C@H](O)[C@]5([H])OC(=O)[C@H](C)[C@H]5C)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=C[C@H](O)[C@@]13O2","InChI":"InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21-,22+,23-,25+,26+,27-,28-/m1/s1","InChIKey":"PHBPDHFIJFLEGD-QXYLURSYSA-N","Average Mass":504.62,"Monoisotopic Mass":504.27232}
{"CAS":"1344-28-1","Substance Name":"Alumina"}
{"CAS":"925-90-6","Substance Name":"Ethylmagnesium bromide","IUPAC Name":"Bromido(ethyl)magnesium","Molecular Formula":"C2H5BrMg","SMILES":"CC[Mg]Br","InChI":"InChI=1S/C2H5.BrH.Mg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1","InChIKey":"TWTWFMUQSOFTRN-UHFFFAOYSA-M","Average Mass":133.271,"Monoisotopic Mass":131.94251}
{"CAS":"71119-11-4","Substance Name":"Bucindolol","IUPAC Name":"2-(2-Hydroxy-3-{[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino}propoxy)benzonitrile","Molecular Formula":"C22H25N3O2","SMILES":"CC(C)(CC1=CNC2=C1C=CC=C2)NCC(O)COC1=C(C=CC=C1)C#N","InChI":"InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3","InChIKey":"FBMYKMYQHCBIGU-UHFFFAOYSA-N","Average Mass":363.461,"Monoisotopic Mass":363.19468}
{"CAS":"74999-19-2","Substance Name":"HBT (Explosive)","IUPAC Name":"5,5'-(Hydrazine-1,2-diyl)bis(2H-tetrazole)","Molecular Formula":"C2H4N10","SMILES":"N(NC1=NNN=N1)C1=NNN=N1","InChI":"InChI=1S/C2H4N10/c3(1-5-9-10-6-1)4-2-7-11-12-8-2/h(H2,3,5,6,9,10)(H2,4,7,8,11,12)","InChIKey":"KOVNXYJOKSNDJA-UHFFFAOYSA-N","Average Mass":168.124,"Monoisotopic Mass":168.06204}
{"CAS":"128126-45-4","Substance Name":"Tan 1057B","IUPAC Name":"(3S)-3-Amino-N-[(5R)-2-(carbamoylamino)-6-oxo-1,4,5,6-tetrahydropyrimidin-5-yl]-6-[(diaminomethylidene)amino]-N-methylhexanamide","Molecular Formula":"C13H25N9O3","SMILES":"CN([C@@H]1CN=C(NC(N)=O)NC1=O)C(=O)C[C@@H](N)CCCN=C(N)N","InChI":"InChI=1S/C13H25N9O3/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25)/t7-,8+/m0/s1","InChIKey":"ZMWBCGMRXBPXEU-JGVFFNPUSA-N","Average Mass":355.403,"Monoisotopic Mass":355.20804}
{"CAS":"7601-54-9","Substance Name":"Trisodium phosphate","IUPAC Name":"Trisodium phosphate","Molecular Formula":"Na3O4P","SMILES":"[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O","InChI":"InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3","InChIKey":"RYFMWSXOAZQYPI-UHFFFAOYSA-K","Average Mass":163.939,"Monoisotopic Mass":163.92273}
{"CAS":"331741-94-7","Substance Name":"Muraglitazar","IUPAC Name":"N-[(4-Methoxyphenoxy)carbonyl]-N-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)glycine","Molecular Formula":"C29H28N2O7","SMILES":"COC1=CC=C(OC(=O)N(CC(O)=O)CC2=CC=C(OCCC3=C(C)OC(=N3)C3=CC=CC=C3)C=C2)C=C1","InChI":"InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)","InChIKey":"IRLWJILLXJGJTD-UHFFFAOYSA-N","Average Mass":516.55,"Monoisotopic Mass":516.18965}
{"CAS":"3555-47-3","Substance Name":"Tetrakis(trimethylsiloxy)silane","IUPAC Name":"Tetrakis(trimethylsilyl) orthosilicate","Molecular Formula":"C12H36O4Si5","SMILES":"C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C","InChI":"InChI=1S/C12H36O4Si5/c1-17(2,3)13-21(14-18(4,5)6,15-19(7,8)9)16-20(10,11)12/h1-12H3","InChIKey":"VNRWTCZXQWOWIG-UHFFFAOYSA-N","Average Mass":384.841,"Monoisotopic Mass":384.14599}
{"CAS":"83-40-9","Substance Name":"2-Hydroxy-3-methylbenzoic acid","IUPAC Name":"2-Hydroxy-3-methylbenzoic acid","Molecular Formula":"C8H8O3","SMILES":"CC1=C(O)C(=CC=C1)C(O)=O","InChI":"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","InChIKey":"WHSXTWFYRGOBGO-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"8023-79-8","Substance Name":"Palm kernel oil"}
{"CAS":"24680-50-0","Substance Name":"(E)-4-Methoxycinnamaldehyde","IUPAC Name":"(2E)-3-(4-Methoxyphenyl)prop-2-enal","Molecular Formula":"C10H10O2","SMILES":"COC1=CC=C(\\C=C\\C=O)C=C1","InChI":"InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+","InChIKey":"AXCXHFKZHDEKTP-NSCUHMNNSA-N","Average Mass":162.188,"Monoisotopic Mass":162.06808}
{"CAS":"192648-66-1","Substance Name":"2′-Acetoxycocaine","IUPAC Name":"Methyl (2R,3S)-3-{[2-(acetyloxy)benzoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C19H23NO6","SMILES":"[H]C12CCC([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1OC(C)=O)C(=O)OC)N2C","InChI":"InChI=1S/C19H23NO6/c1-11(21)25-15-7-5-4-6-13(15)18(22)26-16-10-12-8-9-14(20(12)2)17(16)19(23)24-3/h4-7,12,14,16-17H,8-10H2,1-3H3/t12?,14?,16-,17+/m0/s1","InChIKey":"BGTCUQCBSAMJBH-MPCAOIJTSA-N","Average Mass":361.394,"Monoisotopic Mass":361.15254}
{"CAS":"481-95-8","Substance Name":"Estriol 3-sulfate","IUPAC Name":"16alpha,17beta-Dihydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate","Molecular Formula":"C18H24O6S","SMILES":"[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1","InChIKey":"ZORQMBLUMWNJEQ-ZXXIGWHRSA-N","Average Mass":368.44,"Monoisotopic Mass":368.12936}
{"CAS":"605-65-2","Substance Name":"5-(Dimethylamino)-1-naphthalenesulfonyl chloride","IUPAC Name":"5-(Dimethylamino)naphthalene-1-sulfonyl chloride","Molecular Formula":"C12H12ClNO2S","SMILES":"CN(C)C1=C2C=CC=C(C2=CC=C1)S(Cl)(=O)=O","InChI":"InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3","InChIKey":"XPDXVDYUQZHFPV-UHFFFAOYSA-N","Average Mass":269.74,"Monoisotopic Mass":269.02773}
{"CAS":"599-88-2","Substance Name":"Sulfaperin","IUPAC Name":"4-Amino-N-(5-methylpyrimidin-2-yl)benzene-1-sulfonamide","Molecular Formula":"C11H12N4O2S","SMILES":"CC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1","InChI":"InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)","InChIKey":"DZQVFHSCSRACSX-UHFFFAOYSA-N","Average Mass":264.3,"Monoisotopic Mass":264.0681}
{"CAS":"4343-68-4","Substance Name":"Nitrosyl cyanide","IUPAC Name":"Oxocyanamide","Molecular Formula":"CN2O","SMILES":"O=NC#N","InChI":"InChI=1S/CN2O/c2-1-3-4","InChIKey":"CAMRHYBKQTWSCM-UHFFFAOYSA-N","Average Mass":56.024,"Monoisotopic Mass":56.00106}
{"CAS":"555-43-1","Substance Name":"Glyceryl tristearate","IUPAC Name":"Propane-1,2,3-triyl trioctadecanoate","Molecular Formula":"C57H110O6","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3","InChIKey":"DCXXMTOCNZCJGO-UHFFFAOYSA-N","Average Mass":891.501,"Monoisotopic Mass":890.83024}
{"CAS":"357336-20-0","Substance Name":"(2S)-2-((4R)-2-Oxo-4-propylpyrrolidin-1-yl)butanamide","IUPAC Name":"(2S)-2-[(4R)-2-Oxo-4-propylpyrrolidin-1-yl]butanamide","Molecular Formula":"C11H20N2O2","SMILES":"CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1","InChI":"InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1","InChIKey":"MSYKRHVOOPPJKU-BDAKNGLRSA-N","Average Mass":212.293,"Monoisotopic Mass":212.15248}
{"CAS":"588-30-7","Substance Name":"3-Coumaric acid","IUPAC Name":"3-(3-Hydroxyphenyl)prop-2-enoic acid","Molecular Formula":"C9H8O3","SMILES":"OC(=O)C=CC1=CC(O)=CC=C1","InChI":"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)","InChIKey":"KKSDGJDHHZEWEP-UHFFFAOYSA-N","Average Mass":164.16,"Monoisotopic Mass":164.04734}
{"CAS":"155638-80-5","Substance Name":"1-(4-Bromo-2,5-dimethoxyphenyl)-N-methyl-2-propanamine","IUPAC Name":"1-(4-Bromo-2,5-dimethoxyphenyl)-N-methylpropan-2-amine","Molecular Formula":"C12H18BrNO2","SMILES":"CNC(C)CC1=CC(OC)=C(Br)C=C1OC","InChI":"InChI=1/C12H18BrNO2/c1-8(14-2)5-9-6-12(16-4)10(13)7-11(9)15-3/h6-8,14H,5H2,1-4H3","InChIKey":"GURVSGCCXMIFMQ-UHFFFAOYSA-N","Average Mass":288.185,"Monoisotopic Mass":287.05209}
{"CAS":"51411-04-2","Substance Name":"Alrestatin","IUPAC Name":"(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid","Molecular Formula":"C14H9NO4","SMILES":"OC(=O)CN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O","InChI":"InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)","InChIKey":"GCUCIFQCGJIRNT-UHFFFAOYSA-N","Average Mass":255.229,"Monoisotopic Mass":255.05316}
{"CAS":"101-72-4","Substance Name":"N-Isopropyl-N'-phenyl-p-phenylenediamine","IUPAC Name":"N~1~-Phenyl-N~4~-(propan-2-yl)benzene-1,4-diamine","Molecular Formula":"C15H18N2","SMILES":"CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1","InChI":"InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3","InChIKey":"OUBMGJOQLXMSNT-UHFFFAOYSA-N","Average Mass":226.323,"Monoisotopic Mass":226.147}
{"CAS":"4407-36-7","Substance Name":"trans-Cinnamyl alcohol","IUPAC Name":"(2E)-3-Phenylprop-2-en-1-ol","Molecular Formula":"C9H10O","SMILES":"OC\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+","InChIKey":"OOCCDEMITAIZTP-QPJJXVBHSA-N","Average Mass":134.178,"Monoisotopic Mass":134.07316}
{"CAS":"3385-94-2","Substance Name":"Hexamethyldisilathiane","IUPAC Name":"Hexamethyldisilathiane","Molecular Formula":"C6H18SSi2","SMILES":"C[Si](C)(C)S[Si](C)(C)C","InChI":"InChI=1S/C6H18SSi2/c1-8(2,3)7-9(4,5)6/h1-6H3","InChIKey":"RLECCBFNWDXKPK-UHFFFAOYSA-N","Average Mass":178.44,"Monoisotopic Mass":178.06678}
{"CAS":"56281-36-8","Substance Name":"Motretinide","IUPAC Name":"(2E,4E,6E,8E)-N-Ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenimidic acid","Molecular Formula":"C23H31NO2","SMILES":"CCN=C(O)\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)C=C(OC)C(C)=C1C","InChI":"InChI=1S/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25)/b11-9+,13-12+,16-10+,17-14+","InChIKey":"IYIYMCASGKQOCZ-DJRRULDNSA-N","Average Mass":353.506,"Monoisotopic Mass":353.23548}
{"CAS":"194804-75-6","Substance Name":"Garenoxacin","IUPAC Name":"1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C23H20F2N2O4","SMILES":"C[C@H]1NCC2=C1C=CC(=C2)C1=C(OC(F)F)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O","InChI":"InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1","InChIKey":"NJDRXTDGYFKORP-LLVKDONJSA-N","Average Mass":426.42,"Monoisotopic Mass":426.13911}
{"CAS":"5377-20-8","Substance Name":"Metomidate","IUPAC Name":"Methyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate","Molecular Formula":"C13H14N2O2","SMILES":"COC(=O)C1=CN=CN1C(C)C1=CC=CC=C1","InChI":"InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3","InChIKey":"FHFZEKYDSVTYLL-UHFFFAOYSA-N","Average Mass":230.267,"Monoisotopic Mass":230.10553}
{"CAS":"72657-23-9","Substance Name":"Roche ester (R)","IUPAC Name":"Methyl (2R)-3-hydroxy-2-methylpropanoate","Molecular Formula":"C5H10O3","SMILES":"COC(=O)[C@H](C)CO","InChI":"InChI=1S/C5H10O3/c1-4(3-6)5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1","InChIKey":"ATCCIZURPPEVIZ-SCSAIBSYSA-N","Average Mass":118.132,"Monoisotopic Mass":118.06299}
{"CAS":"24345-16-2","Substance Name":"Apamin","IUPAC Name":"N~2~-[(3S,6S,9S,12S,15R,18S,21S,24S,27R,32R,35S,38S,43aS,46S,49R)-49-Amino-35-(4-aminobutyl)-46-(2-amino-2-oxoethyl)-21,24-bis(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-6-[(1R)-1-hydroxyethyl]-9,18,\n38-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,33,36,39,45,48-tetradecaoxotetracontahydro-31H-32,15-(epiminoethanoiminopropanodithiomethano)pyrrolo[2,1-e_1_][1,2,5,8,11,14,17,20,23,26,29,32,\n35,38]dithiadodecaazacyclohentetracontine-27-carbonyl]-L-glutaminyl-L-glutaminyl-L-histidinamide","Molecular Formula":"C79H131N31O24S4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(N)=O)[C@@H](C)O","InChI":"InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1","InChIKey":"YVIIHEKJCKCXOB-STYWVVQQSA-N","Average Mass":2027.35,"Monoisotopic Mass":2025.88661}
{"CAS":"543-21-5","Substance Name":"2-Butynediamide","IUPAC Name":"But-2-ynediamide","Molecular Formula":"C4H4N2O2","SMILES":"NC(=O)C#CC(N)=O","InChI":"InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)","InChIKey":"JBTGHKUTYAMZEZ-UHFFFAOYSA-N","Average Mass":112.088,"Monoisotopic Mass":112.02728}
{"CAS":"993-13-5","Substance Name":"Methyl phosphonic acid","IUPAC Name":"Methylphosphonic acid","Molecular Formula":"CH5O3P","SMILES":"CP(O)(O)=O","InChI":"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","InChIKey":"YACKEPLHDIMKIO-UHFFFAOYSA-N","Average Mass":96.022,"Monoisotopic Mass":95.99763}
{"CAS":"41342-54-5","Substance Name":"Carbaldrate","Molecular Formula":"CH4AlNaO6","SMILES":"O.[OH-].[OH-].[Na+].[Al+3].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Al.Na.3H2O/c2-1(3)4;;;;;/h(H2,2,3,4);;;3*1H2/q;+3;+1;;;/p-4","InChIKey":"YJTPLMXDQANDKS-UHFFFAOYSA-J","Average Mass":162.008,"Monoisotopic Mass":161.9721}
{"CAS":"51-43-4","Substance Name":"(-)-Epinephrine","IUPAC Name":"4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]benzene-1,2-diol","Molecular Formula":"C9H13NO3","SMILES":"CNC[C@H](O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1","InChIKey":"UCTWMZQNUQWSLP-VIFPVBQESA-N","Average Mass":183.207,"Monoisotopic Mass":183.08954}
{"CAS":"128196-01-0","Substance Name":"Escitalopram","IUPAC Name":"(1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile","Molecular Formula":"C20H21FN2O","SMILES":"CN(C)CCC[C@]1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1","InChI":"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1","InChIKey":"WSEQXVZVJXJVFP-FQEVSTJZSA-N","Average Mass":324.399,"Monoisotopic Mass":324.16379}
{"CAS":"131543-22-1","Substance Name":"WIN 55,212-2","IUPAC Name":"{(3R)-5-Methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone","Molecular Formula":"C27H26N2O3","SMILES":"CC1=C(C(=O)C2=CC=CC3=C2C=CC=C3)C2=CC=CC3=C2N1[C@H](CN1CCOCC1)CO3","InChI":"InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1","InChIKey":"HQVHOQAKMCMIIM-HXUWFJFHSA-N","Average Mass":426.516,"Monoisotopic Mass":426.19434}
{"CAS":"961-45-5","Substance Name":"1,3-Dimethyl-8-phenylxanthine","IUPAC Name":"1,3-Dimethyl-8-phenyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C13H12N4O2","SMILES":"CN1C2=C(NC(=N2)C2=CC=CC=C2)C(=O)N(C)C1=O","InChI":"InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)","InChIKey":"PJFMAVHETLRJHJ-UHFFFAOYSA-N","Average Mass":256.265,"Monoisotopic Mass":256.09603}
{"CAS":"1986-53-4","Substance Name":"Bolandiol dipropionate","IUPAC Name":"3alpha,17alpha-Estr-4-ene-3,17-diyl dipropanoate","Molecular Formula":"C24H36O4","SMILES":"CCC(=O)O[C@H]1CCC2C3CCC4=C[C@H](CCC4C3CCC12C)OC(=O)CC","InChI":"InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17?,18?,19?,20?,21-,24?/m0/s1","InChIKey":"JFAXVZXNIGIDDA-OMBIEOGOSA-N","Average Mass":388.548,"Monoisotopic Mass":388.26136}
{"CAS":"521-18-6","Substance Name":"5alpha-Dihydrotestosterone","IUPAC Name":"17beta-Hydroxy-5alpha-androstan-3-one","Molecular Formula":"C19H30O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"NVKAWKQGWWIWPM-ABEVXSGRSA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"156-39-8","Substance Name":"4-Hydroxyphenylpyruvic acid","IUPAC Name":"3-(4-Hydroxyphenyl)-2-oxopropanoic acid","Molecular Formula":"C9H8O4","SMILES":"OC(=O)C(=O)CC1=CC=C(O)C=C1","InChI":"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)","InChIKey":"KKADPXVIOXHVKN-UHFFFAOYSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"36-88-4","Substance Name":"Carotenoids"}
{"CAS":"137159-92-3","Substance Name":"Aptiganel","IUPAC Name":"N-(3-Ethylphenyl)-N-methyl-N'-naphthalen-1-ylguanidine","Molecular Formula":"C20H21N3","SMILES":"CCC1=CC=CC(=C1)N(C)C(=N)NC1=CC=CC2=C1C=CC=C2","InChI":"InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-14H,3H2,1-2H3,(H2,21,22)","InChIKey":"BFNCJMURTMZBTE-UHFFFAOYSA-N","Average Mass":303.409,"Monoisotopic Mass":303.17355}
{"CAS":"NOCAS_1336038","Substance Name":"Dianethole","Molecular Formula":"C19H22O2","SMILES":"COC1=CC=C(C=CCC(C)C2=CC=C(OC)C=C2)C=C1","InChI":"InChI=1/C19H22O2/c1-15(17-9-13-19(21-3)14-10-17)5-4-6-16-7-11-18(20-2)12-8-16/h4,6-15H,5H2,1-3H3","InChIKey":"NWLMIETUAKULHS-UHFFFAOYNA-N","Average Mass":282.383,"Monoisotopic Mass":282.16198}
{"CAS":"6024-71-1","Substance Name":"Testosterone stearate","Molecular Formula":"C37H62O3","SMILES":"CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C37H62O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(39)40-34-23-22-32-31-21-20-29-28-30(38)24-26-36(29,2)33(31)25-27-37(32,34)3/h28,31-34H,4-27H2,1-3H3/t31-,32-,33-,34-,36-,37-/m0/s1","InChIKey":"FHJSGESOWQSDBH-MXFPRFFXSA-N","Average Mass":554.9,"Monoisotopic Mass":554.4699}
{"CAS":"70288-86-7","Substance Name":"Ivermectin"}
{"CAS":"476-71-1","Substance Name":"Domesticine","IUPAC Name":"(6aS)-2-Methoxy-6-methyl-5,6,6a,7-tetrahydro-4H,10H-benzo[de][1,3]benzodioxolo[5,6-g]quinolin-1-ol","Molecular Formula":"C19H19NO4","SMILES":"COC1=C(O)C2=C3[C@H](CC4=CC5=C(OCO5)C=C24)N(C)CCC3=C1","InChI":"InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1","InChIKey":"ZMNSHBTYBQNBPV-ZDUSSCGKSA-N","Average Mass":325.364,"Monoisotopic Mass":325.13141}
{"CAS":"496775-61-2","Substance Name":"Eltrombopag","IUPAC Name":"3'-{(2E)-2-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazinyl}-2'-hydroxy[1,1'-biphenyl]-3-carboxylic acid","Molecular Formula":"C25H22N4O4","SMILES":"CC1=NN(C(=O)\\C1=N\\NC1=CC=CC(C2=CC=CC(=C2)C(O)=O)=C1O)C1=CC=C(C)C(C)=C1","InChI":"InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22+","InChIKey":"XDXWLKQMMKQXPV-HPNDGRJYSA-N","Average Mass":442.475,"Monoisotopic Mass":442.16411}
{"CAS":"130242-72-7","Substance Name":"1,3,5-Trioxanetrione","Molecular Formula":"C3O6","SMILES":"O=C1OC(=O)OC(=O)O1","InChI":"InChI=1S/C3O6/c4-1-7-2(5)9-3(6)8-1","InChIKey":"FFPDLONZSMFWAT-UHFFFAOYSA-N","Average Mass":132.027,"Monoisotopic Mass":131.96949}
{"CAS":"299-27-4","Substance Name":"Potassium D-gluconate","IUPAC Name":"Potassium D-gluconate","Molecular Formula":"C6H11KO7","SMILES":"[K+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/C6H12O7.K/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1","InChIKey":"HLCFGWHYROZGBI-JJKGCWMISA-M","Average Mass":234.245,"Monoisotopic Mass":234.01418}
{"CAS":"138-59-0","Substance Name":"Shikimic acid","IUPAC Name":"(3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-ene-1-carboxylic acid","Molecular Formula":"C7H10O5","SMILES":"O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1","InChIKey":"JXOHGGNKMLTUBP-HSUXUTPPSA-N","Average Mass":174.152,"Monoisotopic Mass":174.05282}
{"CAS":"529-20-4","Substance Name":"2-Tolualdehyde","IUPAC Name":"2-Methylbenzaldehyde","Molecular Formula":"C8H8O","SMILES":"CC1=C(C=O)C=CC=C1","InChI":"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3","InChIKey":"BTFQKIATRPGRBS-UHFFFAOYSA-N","Average Mass":120.151,"Monoisotopic Mass":120.05751}
{"CAS":"642-72-8","Substance Name":"Benzydamine","IUPAC Name":"3-[(1-Benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-amine","Molecular Formula":"C19H23N3O","SMILES":"CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3","InChIKey":"CNBGNNVCVSKAQZ-UHFFFAOYSA-N","Average Mass":309.413,"Monoisotopic Mass":309.18411}
{"CAS":"3400-09-7","Substance Name":"Chlorimide","IUPAC Name":"N-Chlorohypochlorous amide","Molecular Formula":"Cl2HN","SMILES":"ClNCl","InChI":"InChI=1S/Cl2HN/c1-3-2/h3H","InChIKey":"JSYGRUBHOCKMGQ-UHFFFAOYSA-N","Average Mass":85.92,"Monoisotopic Mass":84.9486}
{"CAS":"6160-65-2","Substance Name":"Thiocarbonyldiimidazole","IUPAC Name":"Di(1H-imidazol-1-yl)methanethione","Molecular Formula":"C7H6N4S","SMILES":"S=C(N1C=CN=C1)N1C=CN=C1","InChI":"InChI=1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H","InChIKey":"RAFNCPHFRHZCPS-UHFFFAOYSA-N","Average Mass":178.21,"Monoisotopic Mass":178.03132}
{"CAS":"660430-03-5","Substance Name":"Protectin D1","Molecular Formula":"C22H32O4","SMILES":"CC\\C=C/C[C@H](O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/C\\C=C/CCC(O)=O","InChI":"InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1","InChIKey":"CRDZYJSQHCXHEG-SFVBTVKNSA-N","Average Mass":360.494,"Monoisotopic Mass":360.23006}
{"CAS":"30560-19-1","Substance Name":"Acephate","IUPAC Name":"O,S-Dimethyl N-acetylphosphoramidothioate","Molecular Formula":"C4H10NO3PS","SMILES":"COP(=O)(NC(C)=O)SC","InChI":"InChI=1/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)","InChIKey":"YASYVMFAVPKPKE-UHFFFAOYSA-N","Average Mass":183.16,"Monoisotopic Mass":183.0119}
{"CAS":"123-66-0","Substance Name":"Ethyl hexanoate","IUPAC Name":"Ethyl hexanoate","Molecular Formula":"C8H16O2","SMILES":"CCCCCC(=O)OCC","InChI":"InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3","InChIKey":"SHZIWNPUGXLXDT-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"93-97-0","Substance Name":"Benzoic anhydride","IUPAC Name":"Benzoic anhydride","Molecular Formula":"C14H10O3","SMILES":"O=C(OC(=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H","InChIKey":"CHIHQLCVLOXUJW-UHFFFAOYSA-N","Average Mass":226.231,"Monoisotopic Mass":226.06299}
{"CAS":"206873-63-4","Substance Name":"Tariquidar","IUPAC Name":"N-[2-({4-[2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide","Molecular Formula":"C38H38N4O6","SMILES":"COC1=C(OC)C=C2CN(CCC3=CC=C(NC(=O)C4=CC(OC)=C(OC)C=C4NC(=O)C4=CC5=CC=CC=C5N=C4)C=C3)CCC2=C1","InChI":"InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)","InChIKey":"LGGHDPFKSSRQNS-UHFFFAOYSA-N","Average Mass":646.744,"Monoisotopic Mass":646.27913}
{"CAS":"2435-85-0","Substance Name":"Perhydropyrene","IUPAC Name":"Hexadecahydropyrene","Molecular Formula":"C16H26","SMILES":"C1CC2CCC3CCCC4CCC(C1)C2C34","InChI":"InChI=1/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2","InChIKey":"BYBPEZLZCGOWIS-UHFFFAOYSA-N","Average Mass":218.384,"Monoisotopic Mass":218.20345}
{"CAS":"138-39-6","Substance Name":"Mafenide","IUPAC Name":"4-(Aminomethyl)benzene-1-sulfonamide","Molecular Formula":"C7H10N2O2S","SMILES":"NCC1=CC=C(C=C1)S(N)(=O)=O","InChI":"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)","InChIKey":"TYMRLRRVMHJFTF-UHFFFAOYSA-N","Average Mass":186.23,"Monoisotopic Mass":186.0463}
{"CAS":"145-13-1","Substance Name":"Pregnenolone","IUPAC Name":"3beta-Hydroxypregn-5-en-20-one","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"ORNBQBCIOKFOEO-QGVNFLHTSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"438-23-3","Substance Name":"5beta-Androstane","Molecular Formula":"C19H32","SMILES":"[H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CCCC[C@]12C","InChI":"InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"QZLYKIGBANMMBK-DYKIIFRCSA-N","Average Mass":260.465,"Monoisotopic Mass":260.2504}
{"CAS":"2439-35-2","Substance Name":"2-(Dimethylamino)ethyl acrylate","IUPAC Name":"2-(Dimethylamino)ethyl prop-2-enoate","Molecular Formula":"C7H13NO2","SMILES":"CN(C)CCOC(=O)C=C","InChI":"InChI=1S/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3","InChIKey":"DPBJAVGHACCNRL-UHFFFAOYSA-N","Average Mass":143.186,"Monoisotopic Mass":143.09463}
{"CAS":"68377-92-4","Substance Name":"Arotinolol","IUPAC Name":"5-(2-{[3-(tert-Butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide","Molecular Formula":"C15H21N3O2S3","SMILES":"CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O","InChI":"InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)","InChIKey":"BHIAIPWSVYSKJS-UHFFFAOYSA-N","Average Mass":371.53,"Monoisotopic Mass":371.07959}
{"CAS":"2926-29-6","Substance Name":"Sodium trifluoromethanesulfinate","IUPAC Name":"Sodium trifluoromethanesulfinate","Molecular Formula":"CF3NaO2S","SMILES":"[Na+].[O-]S(=O)C(F)(F)F","InChI":"InChI=1S/CHF3O2S.Na/c2-1(3,4)7(5)6;/h(H,5,6);/q;+1/p-1","InChIKey":"KAVUKAXLXGRUCD-UHFFFAOYSA-M","Average Mass":156.05,"Monoisotopic Mass":155.94688}
{"CAS":"906366-79-8","Substance Name":"2-[(3,4-Dihydroxyphenyl)methylidene]-5-methylfuran-3(2H)-one","IUPAC Name":"2-[(3,4-Dihydroxyphenyl)methylidene]-5-methylfuran-3(2H)-one","Molecular Formula":"C12H10O4","SMILES":"CC1=CC(=O)C(O1)=CC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C12H10O4/c1-7-4-11(15)12(16-7)6-8-2-3-9(13)10(14)5-8/h2-6,13-14H,1H3","InChIKey":"NLZQGBCUKNUDED-UHFFFAOYSA-N","Average Mass":218.208,"Monoisotopic Mass":218.05791}
{"CAS":"115753-79-2","Substance Name":"Galanolactone","Molecular Formula":"C20H30O3","SMILES":"[H][C@@]12CCC3(CO3)[C@H](C\\C=C3/CCOC3=O)[C@@]1(C)CCCC2(C)C","InChI":"InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20?/m0/s1","InChIKey":"MBPTXJNHCBXMBP-BQORUNDISA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"14493-01-7","Substance Name":"Platinate(2-), tetrabromo-, (SP-4-1)-"}
{"CAS":"139362-04-2","Substance Name":"Brookhart's acid","Molecular Formula":"C40H33BF24O2","SMILES":"CCOCC.CC[OH+]CC.FC(F)(F)C1=CC(=CC(=C1)[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C32H12BF24.2C4H10O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-3-5-4-2/h1-12H;2*3-4H2,1-2H3/q-1;;/p+1","InChIKey":"WIRVRHHKOXMSND-UHFFFAOYSA-O","Average Mass":1012.47,"Monoisotopic Mass":1012.21904}
{"CAS":"3763-55-1","Substance Name":"(3R)-beta-4-Caroten-3-ol","Molecular Formula":"C40H56O","SMILES":"[H]O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C(C)(C)C1","InChI":"InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/t38-/m1/s1","InChIKey":"ABTRFGSPYXCGMR-KXQOOQHDSA-N","Average Mass":552.887,"Monoisotopic Mass":552.43312}
{"CAS":"2757-18-8","Substance Name":"Dithallium malonate","IUPAC Name":"Dithallium(1+) propanedioate","Molecular Formula":"C3H2O4Tl2","SMILES":"[Tl+].[Tl+].[O-]C(=O)CC([O-])=O","InChI":"InChI=1S/C3H4O4.2Tl/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;/q;2*+1/p-2","InChIKey":"UFVDXEXHBVQKGB-UHFFFAOYSA-L","Average Mass":510.81,"Monoisotopic Mass":511.94416}
{"CAS":"7492-55-9","Substance Name":"Calcium di[(2E,4E)-2,4-hexadienoate]","IUPAC Name":"Calcium di[(2E,4E)-hexa-2,4-dienoate]","Molecular Formula":"C12H14CaO4","SMILES":"[Ca++].C\\C=C\\C=C\\C([O-])=O.C\\C=C\\C=C\\C([O-])=O","InChI":"InChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+;","InChIKey":"MCFVRESNTICQSJ-RJNTXXOISA-L","Average Mass":262.318,"Monoisotopic Mass":262.0518}
{"CAS":"463-57-0","Substance Name":"Methylene glycol","IUPAC Name":"Methanediol","Molecular Formula":"CH4O2","SMILES":"OCO","InChI":"InChI=1S/CH4O2/c2-1-3/h2-3H,1H2","InChIKey":"CKFGINPQOCXMAZ-UHFFFAOYSA-N","Average Mass":48.041,"Monoisotopic Mass":48.02113}
{"CAS":"309959-34-0","Substance Name":"(3R)-1-(Pyridin-3-yl)pyrrolidin-3-amine","Molecular Formula":"C9H13N3","SMILES":"N[C@@H]1CCN(C1)C1=CC=CN=C1","InChI":"InChI=1S/C9H13N3/c10-8-3-5-12(7-8)9-2-1-4-11-6-9/h1-2,4,6,8H,3,5,7,10H2/t8-/m1/s1","InChIKey":"LVGMMVAWLISWJD-MRVPVSSYSA-N","Average Mass":163.224,"Monoisotopic Mass":163.11095}
{"CAS":"19717-25-0","Substance Name":"Peyonine","IUPAC Name":"1-[2-(3,4,5-Trimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxylic acid","Molecular Formula":"C16H19NO5","SMILES":"COC1=CC(CCN2C=CC=C2C(O)=O)=CC(OC)=C1OC","InChI":"InChI=1S/C16H19NO5/c1-20-13-9-11(10-14(21-2)15(13)22-3)6-8-17-7-4-5-12(17)16(18)19/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,19)","InChIKey":"DDYNENGLSGKEPO-UHFFFAOYSA-N","Average Mass":305.33,"Monoisotopic Mass":305.12632}
{"CAS":"1361-49-5","Substance Name":"Benzenepropanoic acid, β-(dimethylamino)-α-hydroxy-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl ester, (αR,βS)-","Molecular Formula":"C35H47NO10","SMILES":"CN(C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@H](O)[C@]2(C)C\\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](O)C2=O)C1(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1","InChIKey":"KOTXAHKUCAQPQA-MCBQMXOVSA-N","Average Mass":641.758,"Monoisotopic Mass":641.32}
{"CAS":"20694-39-7","Substance Name":"Manganese nitrate tetrahydrate","IUPAC Name":"Manganese(2+) nitrate--water (1/2/4)","Molecular Formula":"H8MnN2O10","SMILES":"O.O.O.O.[Mn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Mn.2NO3.4H2O/c;2*2-1(3)4;;;;/h;;;4*1H2/q+2;2*-1;;;;","InChIKey":"ALIMWUQMDCBYFM-UHFFFAOYSA-N","Average Mass":251.006,"Monoisotopic Mass":250.95594}
{"CAS":"26548-70-9","Substance Name":"Pulvinic acid","Molecular Formula":"C18H12O5","SMILES":"OC(=O)C(=C1OC(=O)C(=C1O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H12O5/c19-15-13(11-7-3-1-4-8-11)18(22)23-16(15)14(17(20)21)12-9-5-2-6-10-12/h1-10,19H,(H,20,21)","InChIKey":"CMFBGFRHPQTELQ-UHFFFAOYSA-N","Average Mass":308.289,"Monoisotopic Mass":308.06847}
{"CAS":"109-43-3","Substance Name":"Dibutyl decanedioate","IUPAC Name":"Dibutyl decanedioate","Molecular Formula":"C18H34O4","SMILES":"CCCCOC(=O)CCCCCCCCC(=O)OCCCC","InChI":"InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3","InChIKey":"PYGXAGIECVVIOZ-UHFFFAOYSA-N","Average Mass":314.466,"Monoisotopic Mass":314.24571}
{"CAS":"13813-47-3","Substance Name":"Americium iodide (AmI3)","Molecular Formula":"AmI3","SMILES":"[I-].[I-].[I-].[Am+3]","InChI":"InChI=1S/Am.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"KZIHWWKUCWPQNZ-UHFFFAOYSA-K","Average Mass":623.713,"Monoisotopic Mass":623.713}
{"CAS":"3254-39-5","Substance Name":"5'-Guanylic acid, dipotassium salt","IUPAC Name":"Dipotassium 5'-O-phosphonatoguanosine","Molecular Formula":"C10H12K2N5O8P","SMILES":"[K+].[K+].NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N1","InChI":"InChI=1S/C10H14N5O8P.2K/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1","InChIKey":"BCQFRUIIFOQGFI-LGVAUZIVSA-L","Average Mass":439.403,"Monoisotopic Mass":438.96976}
{"CAS":"90-72-2","Substance Name":"2,4,6-Tris(dimethylaminomethyl)phenol","IUPAC Name":"2,4,6-Tris[(dimethylamino)methyl]phenol","Molecular Formula":"C15H27N3O","SMILES":"CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1","InChI":"InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3","InChIKey":"AHDSRXYHVZECER-UHFFFAOYSA-N","Average Mass":265.401,"Monoisotopic Mass":265.21541}
{"CAS":"23544-42-5","Substance Name":"Mesembrinol","IUPAC Name":"(3aS,6R,7aS)-3a-(3,4-Dimethoxyphenyl)-1-methyloctahydro-1H-indol-6-ol","Molecular Formula":"C17H25NO3","SMILES":"COC1=C(OC)C=C(C=C1)[C@]12CCN(C)[C@H]1C[C@H](O)CC2","InChI":"InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1","InChIKey":"KPMLOZVRLWHOBN-COXVUDFISA-N","Average Mass":291.391,"Monoisotopic Mass":291.18344}
{"CAS":"252870-53-4","Substance Name":"Ispronicline","Molecular Formula":"C14H22N2O","SMILES":"CN[C@@H](C)C\\C=C\\C1=CC(OC(C)C)=CN=C1","InChI":"InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1","InChIKey":"RPCVIAXDAUMJJP-PZBABLGHSA-N","Average Mass":234.343,"Monoisotopic Mass":234.17321}
{"CAS":"850352-53-3","Substance Name":"Naphyrone","IUPAC Name":"1-(Naphthalen-2-yl)-2-(pyrrolidin-1-yl)pentan-1-one","Molecular Formula":"C19H23NO","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1/C19H23NO/c1-2-7-18(20-12-5-6-13-20)19(21)17-11-10-15-8-3-4-9-16(15)14-17/h3-4,8-11,14,18H,2,5-7,12-13H2,1H3","InChIKey":"DTNUPBSOODGRKW-UHFFFAOYSA-N","Average Mass":281.399,"Monoisotopic Mass":281.17796}
{"CAS":"7722-84-1","Substance Name":"Hydrogen peroxide","IUPAC Name":"Hydrogen peroxide","Molecular Formula":"H2O2","SMILES":"OO","InChI":"InChI=1S/H2O2/c1-2/h1-2H","InChIKey":"MHAJPDPJQMAIIY-UHFFFAOYSA-N","Average Mass":34.014,"Monoisotopic Mass":34.00548}
{"CAS":"72432-10-1","Substance Name":"Aniracetam","IUPAC Name":"1-(4-Methoxybenzoyl)pyrrolidin-2-one","Molecular Formula":"C12H13NO3","SMILES":"COC1=CC=C(C=C1)C(=O)N1CCCC1=O","InChI":"InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3","InChIKey":"ZXNRTKGTQJPIJK-UHFFFAOYSA-N","Average Mass":219.24,"Monoisotopic Mass":219.08954}
{"CAS":"2720-73-2","Substance Name":"Potassium pentylxanthate","IUPAC Name":"Potassium O-pentyl carbonodithioate","Molecular Formula":"C6H11KOS2","SMILES":"[K+].CCCCCOC([S-])=S","InChI":"InChI=1S/C6H12OS2.K/c1-2-3-4-5-7-6(8)9;/h2-5H2,1H3,(H,8,9);/q;+1/p-1","InChIKey":"YIBBMDDEXKBIAM-UHFFFAOYSA-M","Average Mass":202.37,"Monoisotopic Mass":201.98884}
{"CAS":"207679-81-0","Substance Name":"(R)-5-Hydroxymethyltolterodine","IUPAC Name":"2-{(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenol","Molecular Formula":"C22H31NO2","SMILES":"CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(CO)=C1)C(C)C","InChI":"InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1","InChIKey":"DUXZAXCGJSBGDW-HXUWFJFHSA-N","Average Mass":341.495,"Monoisotopic Mass":341.23548}
{"CAS":"37366-09-9","Substance Name":"Benzeneruthenium(II) chloride dimer","IUPAC Name":"Dichloridoruthenium--benzene (1/1)","Molecular Formula":"C12H12Cl4Ru2","SMILES":"Cl[Ru]Cl.Cl[Ru]Cl.C1=CC=CC=C1.C1=CC=CC=C1","InChI":"InChI=1S/2C6H6.4ClH.2Ru/c2*1-2-4-6-5-3-1;;;;;;/h2*1-6H;4*1H;;/q;;;;;;2*+2/p-4","InChIKey":"YGXMUPKIEHNBNQ-UHFFFAOYSA-J","Average Mass":500.17,"Monoisotopic Mass":499.778}
{"CAS":"97-63-2","Substance Name":"Ethyl methacrylate","IUPAC Name":"Ethyl 2-methylprop-2-enoate","Molecular Formula":"C6H10O2","SMILES":"CCOC(=O)C(C)=C","InChI":"InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3","InChIKey":"SUPCQIBBMFXVTL-UHFFFAOYSA-N","Average Mass":114.144,"Monoisotopic Mass":114.06808}
{"CAS":"47684-27-5","Substance Name":"Pelargonidin 3-glucoside ion","Molecular Formula":"C21H21O10","SMILES":"OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1","InChIKey":"ABVCUBUIXWJYSE-GQUPQBGVSA-O","Average Mass":433.388,"Monoisotopic Mass":433.11292}
{"CAS":"1305-78-8","Substance Name":"Calcium oxide","IUPAC Name":"Calcium oxide","Molecular Formula":"CaO","SMILES":"[O--].[Ca++]","InChI":"InChI=1S/Ca.O/q+2;-2","InChIKey":"BRPQOXSCLDDYGP-UHFFFAOYSA-N","Average Mass":56.077,"Monoisotopic Mass":55.95751}
{"CAS":"2446322-21-8","Substance Name":"Simbrinza","Molecular Formula":"C27H37BrN8O11S3","SMILES":"[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.BrC1=C(NC2=NCCN2)C=CC2=C1N=CC=N2.CCNC1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O","InChI":"InChI=1S/C12H21N3O5S3.C11H10BrN5.C4H6O6/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17;12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17);1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1","InChIKey":"KORNWZXTLQAUTM-CEAXSRTFSA-N","Average Mass":825.72,"Monoisotopic Mass":824.09273}
{"CAS":"111-40-0","Substance Name":"Diethylenetriamine","IUPAC Name":"N~1~-(2-Aminoethyl)ethane-1,2-diamine","Molecular Formula":"C4H13N3","SMILES":"NCCNCCN","InChI":"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","InChIKey":"RPNUMPOLZDHAAY-UHFFFAOYSA-N","Average Mass":103.169,"Monoisotopic Mass":103.11095}
{"CAS":"NOCAS_1336324","Substance Name":"Aplysioviolin","Molecular Formula":"C34H40N4O6","SMILES":"COC(=O)CCC1=C(C)C(C[C@H]2NC(=O)C(C=C)=C2C)=N\\C1=C/C1=C(CCC(O)=O)C(C)=C(N1)\\C=C1/NC(=O)[C@H](C)/C/1=C\\C","InChI":"InChI=1S/C34H40N4O6/c1-8-21-20(6)33(42)38-28(21)15-26-18(4)23(10-12-31(39)40)29(36-26)16-30-24(11-13-32(41)44-7)19(5)25(35-30)14-27-17(3)22(9-2)34(43)37-27/h8-9,15-16,20,27,36H,2,10-14H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,40)/b21-8+,28-15-,30-16-/t20-,27-/m1/s1","InChIKey":"LRRIZWZXIPMAIM-ZXXIWCSYSA-N","Average Mass":600.716,"Monoisotopic Mass":600.29479}
{"CAS":"69671-17-6","Substance Name":"alpha-Neoendorphin","Molecular Formula":"C60H89N15O13","SMILES":"[H]C(CCCCN)(NC(=O)[C@]1([H])CCCN1C(=O)C([H])(CC1=CC=C(O)C=C1)NC(=O)C([H])(CCCCN)NC(=O)C([H])(CCCN=C(N)N)NC(=O)C([H])(CC(C)C)NC(=O)C([H])(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C60H89N15O13/c1-36(2)30-46(73-56(84)47(32-37-12-4-3-5-13-37)69-51(79)35-67-50(78)34-68-52(80)42(63)31-38-18-22-40(76)23-19-38)55(83)71-44(16-10-28-66-60(64)65)53(81)70-43(14-6-8-26-61)54(82)74-48(33-39-20-24-41(77)25-21-39)58(86)75-29-11-17-49(75)57(85)72-45(59(87)88)15-7-9-27-62/h3-5,12-13,18-25,36,42-49,76-77H,6-11,14-17,26-35,61-63H2,1-2H3,(H,67,78)(H,68,80)(H,69,79)(H,70,81)(H,71,83)(H,72,85)(H,73,84)(H,74,82)(H,87,88)(H4,64,65,66)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1","InChIKey":"KZTDMJBCZSGHOG-XJIZABAQSA-N","Average Mass":1228.464,"Monoisotopic Mass":1227.67643}
{"CAS":"15686-91-6","Substance Name":"Propiram","IUPAC Name":"N-[1-(Piperidin-1-yl)propan-2-yl]-N-(pyridin-2-yl)propanamide","Molecular Formula":"C16H25N3O","SMILES":"CCC(=O)N(C(C)CN1CCCCC1)C1=CC=CC=N1","InChI":"InChI=1S/C16H25N3O/c1-3-16(20)19(15-9-5-6-10-17-15)14(2)13-18-11-7-4-8-12-18/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3","InChIKey":"ZBAFFZBKCMWUHM-UHFFFAOYSA-N","Average Mass":275.396,"Monoisotopic Mass":275.19976}
{"CAS":"302-33-0","Substance Name":"Proadifen","IUPAC Name":"2-(Diethylamino)ethyl 2,2-diphenylpentanoate","Molecular Formula":"C23H31NO2","SMILES":"CCCC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3","InChIKey":"SNTQPLDRUZOSDP-UHFFFAOYSA-N","Average Mass":353.506,"Monoisotopic Mass":353.23548}
{"CAS":"1633766-73-0","Substance Name":"ADB-PINACA","IUPAC Name":"N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide","Molecular Formula":"C19H28N4O2","SMILES":"CCCCCN1N=C(C(=O)NC(C(N)=O)C(C)(C)C)C2=C1C=CC=C2","InChI":"InChI=1/C19H28N4O2/c1-5-6-9-12-23-14-11-8-7-10-13(14)15(22-23)18(25)21-16(17(20)24)19(2,3)4/h7-8,10-11,16H,5-6,9,12H2,1-4H3,(H2,20,24)(H,21,25)","InChIKey":"FWTARAXQGJRQKN-UHFFFAOYSA-N","Average Mass":344.459,"Monoisotopic Mass":344.22123}
{"CAS":"1068-55-9","Substance Name":"Magnesium, chloro(1-methylethyl)-","IUPAC Name":"Chlorido(propan-2-yl)magnesium","Molecular Formula":"C3H7ClMg","SMILES":"CC(C)[Mg]Cl","InChI":"InChI=1S/C3H7.ClH.Mg/c1-3-2;;/h3H,1-2H3;1H;/q;;+1/p-1","InChIKey":"GPIBKUJXKCEZOH-UHFFFAOYSA-M","Average Mass":102.84,"Monoisotopic Mass":102.00867}
{"CAS":"2665-30-7","Substance Name":"CP-40294","IUPAC Name":"O-(4-Nitrophenyl) O-phenyl methylphosphonothioate","Molecular Formula":"C13H12NO4PS","SMILES":"CP(=S)(OC1=CC=CC=C1)OC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3","InChIKey":"VCLYJTVFGQHHHD-UHFFFAOYSA-N","Average Mass":309.28,"Monoisotopic Mass":309.02247}
{"CAS":"88798-74-7","Substance Name":"Eckol","IUPAC Name":"4-(3,5-Dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol","Molecular Formula":"C18H12O9","SMILES":"OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C(O)C=C(O)C=C2O3)=CC(O)=C1","InChI":"InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H","InChIKey":"PCZZRBGISTUIOA-UHFFFAOYSA-N","Average Mass":372.285,"Monoisotopic Mass":372.04813}
{"CAS":"1071-38-1","Substance Name":"(Dimethylaminomethylene)dimethylammonium chloride","IUPAC Name":"(Dimethylamino)-N,N-dimethylmethaniminium chloride","Molecular Formula":"C5H13ClN2","SMILES":"[Cl-].CN(C)C=[N+](C)C","InChI":"InChI=1S/C5H13N2.ClH/c1-6(2)5-7(3)4;/h5H,1-4H3;1H/q+1;/p-1","InChIKey":"BPBLGCSAYMJJJW-UHFFFAOYSA-M","Average Mass":136.62,"Monoisotopic Mass":136.07673}
{"CAS":"52279-57-9","Substance Name":"(17beta)-17-[3-[4-(Hexyloxy)phenyl]-1-oxopropoxy]estr-4-en-3-one","IUPAC Name":"3-Oxoestr-4-en-17beta-yl 3-[4-(hexyloxy)phenyl]propanoate","Molecular Formula":"C33H46O4","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCC3=CC=C(OCCCCCC)C=C3)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C33H46O4/c1-3-4-5-6-21-36-26-12-7-23(8-13-26)9-18-32(35)37-31-17-16-30-29-14-10-24-22-25(34)11-15-27(24)28(29)19-20-33(30,31)2/h7-8,12-13,22,27-31H,3-6,9-11,14-21H2,1-2H3/t27-,28+,29+,30-,31-,33-/m0/s1","InChIKey":"PQKRYXHYWWQULJ-JMKYFRMNSA-N","Average Mass":506.727,"Monoisotopic Mass":506.33961}
{"CAS":"78123-71-4","Substance Name":"L-Tyrosyl-D-alanylglycyl-N-(2-hydroxyethyl)-Nalpha-methyl-L-phenylalaninamide","IUPAC Name":"L-Tyrosyl-D-alanylglycyl-N-(2-hydroxyethyl)-Nalpha-methyl-L-phenylalaninamide","Molecular Formula":"C26H35N5O6","SMILES":"C[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCO","InChI":"InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1","InChIKey":"HPZJMUBDEAMBFI-WTNAPCKOSA-N","Average Mass":513.595,"Monoisotopic Mass":513.25873}
{"CAS":"856866-72-3","Substance Name":"Tedizolid","IUPAC Name":"(5R)-3-{3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one","Molecular Formula":"C17H15FN6O3","SMILES":"CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1C[C@H](CO)OC1=O","InChI":"InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1","InChIKey":"XFALPSLJIHVRKE-GFCCVEGCSA-N","Average Mass":370.344,"Monoisotopic Mass":370.11897}
{"CAS":"134-62-3","Substance Name":"DEET","IUPAC Name":"N,N-Diethyl-3-methylbenzamide","Molecular Formula":"C12H17NO","SMILES":"CCN(CC)C(=O)C1=CC=CC(C)=C1","InChI":"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3","InChIKey":"MMOXZBCLCQITDF-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"150380-34-0","Substance Name":"4'a,9'-Dihydroxy-3'-methyl-1,1',2',3,3',4',4'a,5'-octahydrospiro[indene-2,6'-[4,12]methano[1]benzofuro[3,2-e]isoquinolin]-7'(7'aH)-one","IUPAC Name":"(4'S,4'aS,7'aR)-4'a,9'-Dihydroxy-3'-methyl-1,1',2',3,3',4',4'a,5'-octahydrospiro[indene-2,6'-[4,12]methano[1]benzofuro[3,2-e]isoquinolin]-7'(7'aH)-one","Molecular Formula":"C25H25NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3C11CCN(C)[C@@]([H])(C4)[C@]1(O)CC1(CC3=CC=CC=C3C1)C2=O","InChI":"InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22-,24?,25+/m0/s1","InChIKey":"YJWDKWRVFJZBCJ-UOMUIJFFSA-N","Average Mass":403.478,"Monoisotopic Mass":403.17836}
{"CAS":"57-88-5","Substance Name":"Cholesterol","IUPAC Name":"Cholest-5-en-3beta-ol","Molecular Formula":"C27H46O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","InChIKey":"HVYWMOMLDIMFJA-DPAQBDIFSA-N","Average Mass":386.664,"Monoisotopic Mass":386.35487}
{"CAS":"732180-91-5","Substance Name":"1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-butanone","Molecular Formula":"C15H21NO","SMILES":"CCC(N1CCCC1)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C15H21NO/c1-3-14(16-10-4-5-11-16)15(17)13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3","InChIKey":"NXNPGAAZKYDOPW-UHFFFAOYSA-N","Average Mass":231.339,"Monoisotopic Mass":231.16231}
{"CAS":"6428-94-0","Substance Name":"C.I. Direct Violet 32","IUPAC Name":"Disodium 3-({4'-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl}diazenyl)-4-hydroxynaphthalene-1-sulfonate","Molecular Formula":"C34H25N5Na2O9S2","SMILES":"[Na+].[Na+].COC1=CC(=CC=C1N=NC1=C(N)C2=C(C=CC=C2)C(=C1)S([O-])(=O)=O)C1=CC(OC)=C(C=C1)N=NC1=C(O)C2=C(C=CC=C2)C(=C1)S([O-])(=O)=O","InChI":"InChI=1S/C34H27N5O9S2.2Na/c1-47-29-15-19(11-13-25(29)36-38-27-17-31(49(41,42)43)21-7-3-5-9-23(21)33(27)35)20-12-14-26(30(16-20)48-2)37-39-28-18-32(50(44,45)46)22-8-4-6-10-24(22)34(28)40;;/h3-18,40H,35H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2","InChIKey":"ZLLGFDUCZGNUHR-UHFFFAOYSA-L","Average Mass":757.7,"Monoisotopic Mass":757.08891}
{"CAS":"12002-03-8","Substance Name":"Copper acetoarsenite","Molecular Formula":"C4H6As6Cu4O16","SMILES":"[Cu++].[Cu++].[Cu++].[Cu++].[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.6AsHO2.4Cu/c2*1-2(3)4;6*2-1-3;;;;/h2*1H3,(H,3,4);6*(H,2,3);;;;/q;;;;;;;;4*+2/p-8","InChIKey":"HTSABAUNNZLCMN-UHFFFAOYSA-F","Average Mass":1013.79,"Monoisotopic Mass":1011.21355}
{"CAS":"2622-14-2","Substance Name":"Phosphine, tricyclohexyl-","IUPAC Name":"Tricyclohexylphosphane","Molecular Formula":"C18H33P","SMILES":"C1CCC(CC1)P(C1CCCCC1)C1CCCCC1","InChI":"InChI=1S/C18H33P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2","InChIKey":"WLPUWLXVBWGYMZ-UHFFFAOYSA-N","Average Mass":280.436,"Monoisotopic Mass":280.23199}
{"CAS":"27782-63-4","Substance Name":"Santin","IUPAC Name":"5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O7","SMILES":"COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O","InChI":"InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3","InChIKey":"DWZAJFZEYZIHPO-UHFFFAOYSA-N","Average Mass":344.319,"Monoisotopic Mass":344.0896}
{"CAS":"7778-66-7","Substance Name":"Potassium hypochlorite","IUPAC Name":"Potassium hypochlorite","Molecular Formula":"ClKO","SMILES":"[K+].[O-]Cl","InChI":"InChI=1S/ClO.K/c1-2;/q-1;+1","InChIKey":"SATVIFGJTRRDQU-UHFFFAOYSA-N","Average Mass":90.55,"Monoisotopic Mass":89.92747}
{"CAS":"3460-67-1","Substance Name":"Furonazide","IUPAC Name":"N'-[(1Z)-1-(Furan-2-yl)ethylidene]pyridine-4-carbohydrazide","Molecular Formula":"C12H11N3O2","SMILES":"C\\C(=N\\NC(=O)C1=CC=NC=C1)C1=CC=CO1","InChI":"InChI=1S/C12H11N3O2/c1-9(11-3-2-8-17-11)14-15-12(16)10-4-6-13-7-5-10/h2-8H,1H3,(H,15,16)/b14-9-","InChIKey":"GNDPAVKYAUIVEB-ZROIWOOFSA-N","Average Mass":229.239,"Monoisotopic Mass":229.08513}
{"CAS":"103597-45-1","Substance Name":"Bisoctrizole","IUPAC Name":"2,2'-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol]","Molecular Formula":"C41H50N6O2","SMILES":"CC(C)(C)CC(C)(C)C1=CC(CC2=C(O)C(=CC(=C2)C(C)(C)CC(C)(C)C)N2N=C3C=CC=CC3=N2)=C(O)C(=C1)N1N=C2C=CC=CC2=N1","InChI":"InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3","InChIKey":"FQUNFJULCYSSOP-UHFFFAOYSA-N","Average Mass":658.891,"Monoisotopic Mass":658.39953}
{"CAS":"55-63-0","Substance Name":"Trinitroglycerin","IUPAC Name":"Propane-1,2,3-triyl trinitrate","Molecular Formula":"C3H5N3O9","SMILES":"[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O","InChI":"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2","InChIKey":"SNIOPGDIGTZGOP-UHFFFAOYSA-N","Average Mass":227.085,"Monoisotopic Mass":227.00258}
{"CAS":"6754-20-7","Substance Name":"Polygodial","Molecular Formula":"C15H22O2","SMILES":"[H]C(=O)[C@H]1C(=CC[C@@]2([H])C(C)(C)CCC[C@]12C)C([H])=O","InChI":"InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1","InChIKey":"AZJUJOFIHHNCSV-KCQAQPDRSA-N","Average Mass":234.339,"Monoisotopic Mass":234.16198}
{"CAS":"156-59-2","Substance Name":"(Z)-1,2-Dichloroethylene","IUPAC Name":"(Z)-1,2-Dichloroethene","Molecular Formula":"C2H2Cl2","SMILES":"Cl\\C=C/Cl","InChI":"InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-","InChIKey":"KFUSEUYYWQURPO-UPHRSURJSA-N","Average Mass":96.94,"Monoisotopic Mass":95.95336}
{"CAS":"1633-83-6","Substance Name":"1,4-Butane sultone","IUPAC Name":"1,2lambda~6~-Oxathiane-2,2-dione","Molecular Formula":"C4H8O3S","SMILES":"O=S1(=O)CCCCO1","InChI":"InChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2","InChIKey":"MHYFEEDKONKGEB-UHFFFAOYSA-N","Average Mass":136.17,"Monoisotopic Mass":136.01942}
{"CAS":"914458-21-2","Substance Name":"(1-heptyl-5-phenyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone","IUPAC Name":"(1-Heptyl-5-phenyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone","Molecular Formula":"C28H29NO","SMILES":"CCCCCCCN1C=C(C=C1C1=CC=CC=C1)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C28H29NO/c1-2-3-4-5-11-19-29-21-24(20-27(29)23-14-7-6-8-15-23)28(30)26-18-12-16-22-13-9-10-17-25(22)26/h6-10,12-18,20-21H,2-5,11,19H2,1H3","InChIKey":"JDBFNFBWXVCTSA-UHFFFAOYSA-N","Average Mass":395.546,"Monoisotopic Mass":395.22492}
{"CAS":"30544-47-9","Substance Name":"Etofenamate","IUPAC Name":"2-(2-Hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate","Molecular Formula":"C18H18F3NO4","SMILES":"OCCOCCOC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)C=CC=C1","InChI":"InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2","InChIKey":"XILVEPYQJIOVNB-UHFFFAOYSA-N","Average Mass":369.34,"Monoisotopic Mass":369.11879}
{"CAS":"40372-72-3","Substance Name":"4,4,15,15-Tetraethoxy-3,16-dioxa-8,9,10,11-tetrathia-4,15-disilaoctadecane","IUPAC Name":"4,4,15,15-Tetraethoxy-3,16-dioxa-8,9,10,11-tetrathia-4,15-disilaoctadecane","Molecular Formula":"C18H42O6S4Si2","SMILES":"CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC","InChI":"InChI=1S/C18H42O6S4Si2/c1-7-19-29(20-8-2,21-9-3)17-13-15-25-27-28-26-16-14-18-30(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3","InChIKey":"VTHOKNTVYKTUPI-UHFFFAOYSA-N","Average Mass":538.94,"Monoisotopic Mass":538.14028}
{"CAS":"77501-63-4","Substance Name":"Lactofen","IUPAC Name":"1-Ethoxy-1-oxopropan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate","Molecular Formula":"C19H15ClF3NO7","SMILES":"CCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O","InChI":"InChI=1/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3","InChIKey":"CONWAEURSVPLRM-UHFFFAOYSA-N","Average Mass":461.77,"Monoisotopic Mass":461.04891}
{"CAS":"111254-19-4","Substance Name":"Sappanol","Molecular Formula":"C16H16O6","SMILES":"O[C@H]1C2=CC=C(O)C=C2OC[C@]1(O)CC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16+/m0/s1","InChIKey":"MPGFEHZDABUJFR-JKSUJKDBSA-N","Average Mass":304.298,"Monoisotopic Mass":304.09469}
{"CAS":"23743-26-2","Substance Name":"1,2-Bis(dicyclohexylphosphino)ethane","IUPAC Name":"(Ethane-1,2-diyl)bis(dicyclohexylphosphane)","Molecular Formula":"C26H48P2","SMILES":"C(CP(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1","InChI":"InChI=1S/C26H48P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h23-26H,1-22H2","InChIKey":"BOUYBUIVMHNXQB-UHFFFAOYSA-N","Average Mass":422.618,"Monoisotopic Mass":422.32313}
{"CAS":"298-36-2","Substance Name":"21-Hydroxypregnane-3,20-dione","IUPAC Name":"(17S)-21-Hydroxy-5alpha-pregnane-3,20-dione","Molecular Formula":"C21H32O3","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO","InChI":"InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1","InChIKey":"USPYDUPOCUYHQL-KVHKMPIWSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"60008-00-6","Substance Name":"Tetrahydrocannabinol-C4","IUPAC Name":"(6aR,10aR)-3-Butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C20H28O2","SMILES":"[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCC)=CC(O)=C21","InChI":"InChI=1S/C20H28O2/c1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-16(15)20(3,4)22-18(19)12-14/h10-12,15-16,21H,5-9H2,1-4H3/t15-,16-/m1/s1","InChIKey":"QHCQSGYWGBDSIY-HZPDHXFCSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"4619-74-3","Substance Name":"2,4,6-Tribromo-m-cresol","IUPAC Name":"2,4,6-Tribromo-3-methylphenol","Molecular Formula":"C7H5Br3O","SMILES":"CC1=C(Br)C(O)=C(Br)C=C1Br","InChI":"InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3","InChIKey":"QKHROXOPRBWBDD-UHFFFAOYSA-N","Average Mass":344.828,"Monoisotopic Mass":341.78905}
{"CAS":"10489-46-0","Substance Name":"Rhodium(III) sulfate","IUPAC Name":"Rhodium(3+) sulfate (2/3)","Molecular Formula":"O12Rh2S3","SMILES":"[Rh+3].[Rh+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/3H2O4S.2Rh/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6","InChIKey":"YWFDDXXMOPZFFM-UHFFFAOYSA-H","Average Mass":493.98,"Monoisotopic Mass":493.66619}
{"CAS":"3270-86-8","Substance Name":"Phosphorothioic acid, O,O-diethyl S-(p-nitrophenyl) ester","IUPAC Name":"O,O-Diethyl S-(4-nitrophenyl) phosphorothioate","Molecular Formula":"C10H14NO5PS","SMILES":"CCOP(=O)(OCC)SC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C10H14NO5PS/c1-3-15-17(14,16-4-2)18-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3","InChIKey":"DSVCXDBXXBVSEB-UHFFFAOYSA-N","Average Mass":291.26,"Monoisotopic Mass":291.03303}
{"CAS":"15690-55-8","Substance Name":"Zuclomiphene","IUPAC Name":"2-{4-[(Z)-2-Chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine","Molecular Formula":"C26H28ClNO","SMILES":"CCN(CC)CCOC1=CC=C(C=C1)C(=C(/Cl)C1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-","InChIKey":"GKIRPKYJQBWNGO-QPLCGJKRSA-N","Average Mass":405.97,"Monoisotopic Mass":405.18594}
{"CAS":"7440-72-4","Substance Name":"Fermium","IUPAC Name":"Fermium","Molecular Formula":"Fm","SMILES":"[Fm]","InChI":"InChI=1S/Fm","InChIKey":"MIORUQGGZCBUGO-UHFFFAOYSA-N","Average Mass":257,"Monoisotopic Mass":257}
{"CAS":"13450-97-0","Substance Name":"Perchloric acid, strontium salt (2:1)","IUPAC Name":"Strontium diperchlorate","Molecular Formula":"Cl2O8Sr","SMILES":"[Sr++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/2ClHO4.Sr/c2*2-1(3,4)5;/h2*(H,2,3,4,5);/q;;+2/p-2","InChIKey":"MXRFIUHRIOLIIV-UHFFFAOYSA-L","Average Mass":286.51,"Monoisotopic Mass":285.80264}
{"CAS":"1257044-40-8","Substance Name":"ABT-199","IUPAC Name":"4-{4-[(4'-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro[1,1'-biphenyl]-2-yl)methyl]piperazin-1-yl}-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide","Molecular Formula":"C45H50ClN7O7S","SMILES":"CC1(C)CCC(CN2CCN(CC2)C2=CC(OC3=CN=C4NC=CC4=C3)=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(NCC3CCOCC3)C=C2)[N+]([O-])=O)=C(C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)","InChIKey":"LQBVNQSMGBZMKD-UHFFFAOYSA-N","Average Mass":868.45,"Monoisotopic Mass":867.3181}
{"CAS":"259-79-0","Substance Name":"Biphenylene","IUPAC Name":"Biphenylene","Molecular Formula":"C12H8","SMILES":"C1=CC=C2C(=C1)C1=CC=CC=C21","InChI":"InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H","InChIKey":"IFVTZJHWGZSXFD-UHFFFAOYSA-N","Average Mass":152.196,"Monoisotopic Mass":152.0626}
{"CAS":"3735-92-0","Substance Name":"Methyl dimethyldithiocarbamate","IUPAC Name":"Methyl dimethylcarbamodithioate","Molecular Formula":"C4H9NS2","SMILES":"CSC(=S)N(C)C","InChI":"InChI=1S/C4H9NS2/c1-5(2)4(6)7-3/h1-3H3","InChIKey":"NBBZMDUHKWRYSZ-UHFFFAOYSA-N","Average Mass":135.24,"Monoisotopic Mass":135.01764}
{"CAS":"67-68-5","Substance Name":"Dimethyl sulfoxide","IUPAC Name":"(Methanesulfinyl)methane","Molecular Formula":"C2H6OS","SMILES":"CS(C)=O","InChI":"InChI=1S/C2H6OS/c1-4(2)3/h1-2H3","InChIKey":"IAZDPXIOMUYVGZ-UHFFFAOYSA-N","Average Mass":78.13,"Monoisotopic Mass":78.01394}
{"CAS":"7789-00-6","Substance Name":"Potassium chromate(VI)","IUPAC Name":"Dipotassium tetraoxidochromate(2-)","Molecular Formula":"CrK2O4","SMILES":"[K+].[K+].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.2K.4O/q;2*+1;;;2*-1","InChIKey":"XMXNVYPJWBTAHN-UHFFFAOYSA-N","Average Mass":194.189,"Monoisotopic Mass":193.84758}
{"CAS":"677-43-0","Substance Name":"Dimethylamidophosphoric dichloride","IUPAC Name":"N,N-Dimethylphosphoramidic dichloride","Molecular Formula":"C2H6Cl2NOP","SMILES":"CN(C)P(Cl)(Cl)=O","InChI":"InChI=1S/C2H6Cl2NOP/c1-5(2)7(3,4)6/h1-2H3","InChIKey":"YNHXBEVSSILHPI-UHFFFAOYSA-N","Average Mass":161.95,"Monoisotopic Mass":160.95641}
{"CAS":"85-98-3","Substance Name":"N,N'-Diethylcarbanilide","IUPAC Name":"N,N'-Diethyl-N,N'-diphenylurea","Molecular Formula":"C17H20N2O","SMILES":"CCN(C(=O)N(CC)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3","InChIKey":"PZIMIYVOZBTARW-UHFFFAOYSA-N","Average Mass":268.36,"Monoisotopic Mass":268.15756}
{"CAS":"69353-53-3","Substance Name":"Abelsonite","Molecular Formula":"C31H32N4Ni","SMILES":"[Ni++].CCC1=CC2=N\\C\\1=C1\\CCC3=C1[N-]C(\\C=C1/N=C(/C=C4\\[N-]/C(=C\\2)C(C)=C4CC)C(C)=C1CC)=C3C","InChI":"InChI=1S/C31H32N4.Ni/c1-7-19-12-20-13-25-16(4)21(8-2)28(33-25)14-26-17(5)22(9-3)29(34-26)15-27-18(6)23-10-11-24(30(19)32-20)31(23)35-27;/h12-15H,7-11H2,1-6H3;/q-2;+2/b20-13-,25-13-,26-14-,27-15-,28-14-,29-15-,30-24-;","InChIKey":"GYPMHNJFVGOCQU-LNTMYINISA-N","Average Mass":519.318,"Monoisotopic Mass":518.19804}
{"CAS":"11032-79-4","Substance Name":"alpha-Bungarotoxin","IUPAC Name":"2-{[(1S,3S,4aR,5aS,6aR,7Z,9aS,10aR,11aS,12aR,13R,14aS,15aR,16aS,20aR,21aS,22aR,23aS,25aR,26aS,27aR,28aS,29aR,30aS)-1-Hydroxy-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,\n12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano\n[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':6''',7''']oxepino[2''',3''':6'',7'']oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-g]oxocin-3-yl]methyl}prop-2-enal (non-preferred name)","Molecular Formula":"C50H70O14","SMILES":"[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])[C@]3([H])O[C@]4([H])\\C([H])=C([H])/C([H])([H])[C@@]5(O[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8([H])[C@@]([H])(O[C@]9([H])C([H])([H])[C@@]%10(O[C@]%11([H])C(=C([H])C(=O)O[C@@]%11([H])C([H])([H])[C@@]%10([H])O[C@@]9([H])C([H])([H])[C@@]8([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@@]4([H])C([H])([H])[C@@]3([H])O[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])=O","InChI":"InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1","InChIKey":"LYTCVQQGCSNFJU-LKGYBJPKSA-N","Average Mass":895.096,"Monoisotopic Mass":894.47656}
{"CAS":"18088-11-4","Substance Name":"Rubidium oxide (Rb2O)","IUPAC Name":"Dirubidium oxide","Molecular Formula":"ORb2","SMILES":"[O--].[Rb+].[Rb+]","InChI":"InChI=1S/O.2Rb/q-2;2*+1","InChIKey":"YIONJVUULJNSMK-UHFFFAOYSA-N","Average Mass":186.935,"Monoisotopic Mass":185.81849}
{"CAS":"521-11-9","Substance Name":"Mestanolone","IUPAC Name":"17beta-Hydroxy-17alpha-methyl-5alpha-androstan-3-one","Molecular Formula":"C20H32O2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22H,4-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1","InChIKey":"WYZDXEKUWRCKOB-YDSAWKJFSA-N","Average Mass":304.474,"Monoisotopic Mass":304.24023}
{"CAS":"NOCAS_1045511","Substance Name":"Clavanin B","Molecular Formula":"C131H184N36O27","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C131H184N36O27/c1-15-75(13)109(167-129(192)110(76(14)16-2)166-114(177)86(43-32-46-141-131(135)136)149-102(171)62-142-111(174)88(47-70(3)4)153-117(180)90(49-78-35-24-18-25-36-78)154-113(176)87(44-45-100(132)169)152-116(179)91(50-79-37-26-19-27-38-79)158-124(187)105(134)71(5)6)128(191)160-94(54-83-59-138-67-146-83)118(181)156-95(55-84-60-139-68-147-84)121(184)163-106(72(7)8)125(188)144-64-104(173)151-97(57-101(133)170)119(182)155-92(51-80-39-28-20-29-40-80)120(183)164-107(73(9)10)126(189)159-93(53-82-58-137-66-145-82)112(175)143-63-103(172)150-89(48-77-33-22-17-23-34-77)115(178)162-99(65-168)123(186)157-96(56-85-61-140-69-148-85)122(185)165-108(74(11)12)127(190)161-98(130(193)194)52-81-41-30-21-31-42-81/h17-31,33-42,58-61,66-76,86-99,105-110,168H,15-16,32,43-57,62-65,134H2,1-14H3,(H2,132,169)(H2,133,170)(H,137,145)(H,138,146)(H,139,147)(H,140,148)(H,142,174)(H,143,175)(H,144,188)(H,149,171)(H,150,172)(H,151,173)(H,152,179)(H,153,180)(H,154,176)(H,155,182)(H,156,181)(H,157,186)(H,158,187)(H,159,189)(H,160,191)(H,161,190)(H,162,178)(H,163,184)(H,164,183)(H,165,185)(H,166,177)(H,167,192)(H,193,194)(H4,135,136,141)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,105-,106-,107-,108-,109-,110-/m0/s1","InChIKey":"KENGXPKQZMFVCK-PWWQNGLPSA-N","Average Mass":2695.138,"Monoisotopic Mass":2693.41316}
{"CAS":"9004-34-6","Substance Name":"Cellulose"}
{"CAS":"59-61-0","Substance Name":"DICHLORISOPROTERENOL","IUPAC Name":"1-(3,4-Dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol","Molecular Formula":"C11H15Cl2NO","SMILES":"CC(C)NCC(O)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3","InChIKey":"VKMGSWIFEHZQRS-UHFFFAOYSA-N","Average Mass":248.15,"Monoisotopic Mass":247.05307}
{"CAS":"60-35-5","Substance Name":"Acetamide","IUPAC Name":"Acetamide","Molecular Formula":"C2H5NO","SMILES":"CC(N)=O","InChI":"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","InChIKey":"DLFVBJFMPXGRIB-UHFFFAOYSA-N","Average Mass":59.068,"Monoisotopic Mass":59.03711}
{"CAS":"2306823-01-6","Substance Name":"Benzodioxolefentanyl","Molecular Formula":"C27H28N2O3","SMILES":"O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C27H28N2O3/c30-27(22-11-12-25-26(19-22)32-20-31-25)29(23-9-5-2-6-10-23)24-14-17-28(18-15-24)16-13-21-7-3-1-4-8-21/h1-12,19,24H,13-18,20H2","InChIKey":"ZFAAZMIOHJNKGD-UHFFFAOYSA-N","Average Mass":428.532,"Monoisotopic Mass":428.20999}
{"CAS":"7784-46-5","Substance Name":"Sodium arsenite","Molecular Formula":"AsNaO2","SMILES":"[Na+].[O-][As]=O","InChI":"InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1","InChIKey":"PTLRDCMBXHILCL-UHFFFAOYSA-M","Average Mass":129.909,"Monoisotopic Mass":129.90119}
{"CAS":"196597-26-9","Substance Name":"Ramelteon","IUPAC Name":"N-{2-[(8S)-1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide","Molecular Formula":"C16H21NO2","SMILES":"CCC(=O)NCC[C@@H]1CCC2=CC=C3OCCC3=C12","InChI":"InChI=1/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/s2","InChIKey":"YLXDSYKOBKBWJQ-STGVRZAANA-N","Average Mass":259.349,"Monoisotopic Mass":259.15723}
{"CAS":"170713-75-4","Substance Name":"Nociceptin","IUPAC Name":"L-Phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-L-alanyl-L-arginyl-L-lysyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-alanyl-L-asparaginyl-L-glutamine","Molecular Formula":"C79H129N27O22","SMILES":"CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O","InChI":"InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1","InChIKey":"PULGYDLMFSFVBL-SMFNREODSA-N","Average Mass":1809.068,"Monoisotopic Mass":1807.98055}
{"CAS":"77872-48-1","Substance Name":"3-{2-[Cyclopentyl(methyl)amino]ethyl}-1H-indol-4-ol","Molecular Formula":"C16H22N2O","SMILES":"CN(CCC1=CNC2=C1C(O)=CC=C2)C1CCCC1","InChI":"InChI=1S/C16H22N2O/c1-18(13-5-2-3-6-13)10-9-12-11-17-14-7-4-8-15(19)16(12)14/h4,7-8,11,13,17,19H,2-3,5-6,9-10H2,1H3","InChIKey":"QTXSMWNGMGYWTA-UHFFFAOYSA-N","Average Mass":258.365,"Monoisotopic Mass":258.17321}
{"CAS":"143943-73-1","Substance Name":"Lirequinil","IUPAC Name":"10-Chloro-1-[(3S)-3-ethoxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydro-4H-pyrido[2,1-a]isoquinolin-4-one","Molecular Formula":"C26H25ClN2O3","SMILES":"CCO[C@H]1CCN(C1)C(=O)C1=C2N(CCC3=C2C=C(Cl)C=C3)C(=O)C(=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3/t20-/m0/s1","InChIKey":"CBSWRAUYCIIUEI-FQEVSTJZSA-N","Average Mass":448.95,"Monoisotopic Mass":448.15537}
{"CAS":"151356-08-0","Substance Name":"Afovirsen","Molecular Formula":"C192H250N57O107P19S19","SMILES":"CC1=CN([C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=S)OC[C@H]3O[C@H](C[C@@H]3O)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=C(C)C(=O)NC3=O)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=NC4=C(N)N=CN=C34)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=C(C)C(=O)NC3=O)N3C=CC(N)=NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=C(C)C(=O)NC3=O)[C@@H](CO)O2)C(=O)NC1=O","InChI":"InChI=1/C192H250N57O107P19S19/c1-79-46-238(184(271)221-163(79)252)144-27-89(108(55-250)318-144)338-358(281,377)300-64-117-98(36-146(327-117)240-48-81(3)165(254)223-186(240)273)353-372(295,391)317-74-127-106(44-154(337-127)248-77-207-157-161(248)217-174(202)219-172(157)261)355-373(296,392)307-63-116-94(32-141(326-116)235-23-15-133(198)214-181(235)268)343-363(286,382)310-68-121-104(42-152(331-121)246-54-87(9)171(260)229-192(246)279)352-371(294,390)312-70-123-101(39-149(333-123)243-51-84(6)168(257)226-189(243)276)349-368(291,387)304-60-113-91(29-138(323-113)232-20-12-130(195)211-178(232)265)340-360(283,379)302-58-111-95(33-142(321-111)236-24-16-134(199)215-182(236)269)344-364(287,383)315-72-125-105(43-153(335-125)247-76-206-156-159(201)204-75-205-160(156)247)354-374(297,393)313-71-124-102(40-150(334-124)244-52-85(7)169(258)227-190(244)277)350-369(292,388)305-61-114-93(31-140(324-114)234-22-14-132(197)213-180(234)267)342-362(285,381)309-67-120-103(41-151(330-120)245-53-86(8)170(259)228-191(245)278)351-370(293,389)311-69-122-100(38-148(332-122)242-50-83(5)167(256)225-188(242)275)348-367(290,386)303-59-112-90(28-137(322-112)231-19-11-129(194)210-177(231)264)339-359(282,378)301-57-110-92(30-139(320-110)233-21-13-131(196)212-179(233)266)341-361(284,380)308-66-119-99(37-147(329-119)241-49-82(4)166(255)224-187(241)274)347-366(289,385)306-62-115-96(34-143(325-115)237-25-17-135(200)216-183(237)270)345-365(288,384)316-73-126-107(45-155(336-126)249-78-208-158-162(249)218-175(203)220-173(158)262)356-375(298,394)314-65-118-97(35-145(328-118)239-47-80(2)164(253)222-185(239)272)346-357(280,376)299-56-109-88(251)26-136(319-109)230-18-10-128(193)209-176(230)263/h10-25,46-54,75-78,88-127,136-155,250-251H,26-45,55-74H2,1-9H3,(H,280,376)(H,281,377)(H,282,378)(H,283,379)(H,284,380)(H,285,381)(H,286,382)(H,287,383)(H,288,384)(H,289,385)(H,290,386)(H,291,387)(H,292,388)(H,293,389)(H,294,390)(H,295,391)(H,296,392)(H,297,393)(H,298,394)(H2,193,209,263)(H2,194,210,264)(H2,195,211,265)(H2,196,212,266)(H2,197,213,267)(H2,198,214,268)(H2,199,215,269)(H2,200,216,270)(H2,201,204,205)(H,221,252,271)(H,222,253,272)(H,223,254,273)(H,224,255,274)(H,225,256,275)(H,226,257,276)(H,227,258,277)(H,228,259,278)(H,229,260,279)(H3,202,217,219,261)(H3,203,218,220,262)/t88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,357?,358?,359?,360?,361?,362?,363?,364?,365?,366?,367?,368?,369?,370?,371?,372?,373?,374?,375?/s2","InChIKey":"XOHQPRNFRWNWQW-LUFLXWTJNA-N","Average Mass":6266.05,"Monoisotopic Mass":6261.55817}
{"CAS":"14885-29-1","Substance Name":"Ipronidazole","IUPAC Name":"1-Methyl-5-nitro-2-(propan-2-yl)-1H-imidazole","Molecular Formula":"C7H11N3O2","SMILES":"CC(C)C1=NC=C(N1C)[N+]([O-])=O","InChI":"InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3","InChIKey":"NTAFJUSDNOSFFY-UHFFFAOYSA-N","Average Mass":169.184,"Monoisotopic Mass":169.08513}
{"CAS":"32970-38-0","Substance Name":"Tetrahydro-3,3,4,4-tetramethylfuran","IUPAC Name":"3,3,4,4-Tetramethyloxolane","Molecular Formula":"C8H16O","SMILES":"CC1(C)COCC1(C)C","InChI":"InChI=1S/C8H16O/c1-7(2)5-9-6-8(7,3)4/h5-6H2,1-4H3","InChIKey":"DAQZHQHZMPVCQW-UHFFFAOYSA-N","Average Mass":128.215,"Monoisotopic Mass":128.12011}
{"CAS":"35628-00-3","Substance Name":"(+)-Ipsdienol","IUPAC Name":"(4S)-2-Methyl-6-methylideneocta-2,7-dien-4-ol","Molecular Formula":"C10H16O","SMILES":"CC(C)=C[C@@H](O)CC(=C)C=C","InChI":"InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m1/s1","InChIKey":"NHMKYUHMPXBMFI-SNVBAGLBSA-N","Average Mass":152.237,"Monoisotopic Mass":152.12011}
{"CAS":"287402-09-9","Substance Name":"(SP-4-2)-Diammine[1,1-cyclobutanedicarboxylato(2-)-kappaO,kappaO′′]platinum 1,1-cyclobutanedicarboxylate (1:1)","Molecular Formula":"C12H20N2O8Pt","SMILES":"[Pt++].[H]N([H])[H].[H]N([H])[H].OC(=O)C1(CCC1)C(O)=O.[O-]C(=O)C1(CCC1)C([O-])=O","InChI":"InChI=1S/2C6H8O4.2H3N.Pt/c2*7-4(8)6(5(9)10)2-1-3-6;;;/h2*1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;;+2/p-2","InChIKey":"IIJQICKYWPGJDT-UHFFFAOYSA-L","Average Mass":515.382,"Monoisotopic Mass":515.08676}
{"CAS":"254964-60-8","Substance Name":"Tasquinimod","IUPAC Name":"4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinoline-3-carboxamide","Molecular Formula":"C20H17F3N2O4","SMILES":"COC1=CC=CC2=C1C(O)=C(C(=O)N(C)C1=CC=C(C=C1)C(F)(F)F)C(=O)N2C","InChI":"InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3","InChIKey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","Average Mass":406.361,"Monoisotopic Mass":406.11404}
{"CAS":"27112-37-4","Substance Name":"Diamocaine","IUPAC Name":"N-(2-{4-[2-(Diethylamino)ethoxy]-4-phenylpiperidin-1-yl}ethyl)aniline","Molecular Formula":"C25H37N3O","SMILES":"CCN(CC)CCOC1(CCN(CCNC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C25H37N3O/c1-3-27(4-2)21-22-29-25(23-11-7-5-8-12-23)15-18-28(19-16-25)20-17-26-24-13-9-6-10-14-24/h5-14,26H,3-4,15-22H2,1-2H3","InChIKey":"JSELIWGNAHBPAE-UHFFFAOYSA-N","Average Mass":395.591,"Monoisotopic Mass":395.29366}
{"CAS":"94105-90-5","Substance Name":"(R,S)-Equol","IUPAC Name":"3-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol","Molecular Formula":"C15H14O3","SMILES":"OC1=CC=C(C=C1)C1COC2=C(C1)C=CC(O)=C2","InChI":"InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2","InChIKey":"ADFCQWZHKCXPAJ-UHFFFAOYSA-N","Average Mass":242.274,"Monoisotopic Mass":242.09429}
{"CAS":"63547-24-0","Substance Name":"(Diphenylmethanesulfinyl)acetic acid","IUPAC Name":"(Diphenylmethanesulfinyl)acetic acid","Molecular Formula":"C15H14O3S","SMILES":"OC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)","InChIKey":"QARQPIWTMBRJFX-UHFFFAOYSA-N","Average Mass":274.33,"Monoisotopic Mass":274.06637}
{"CAS":"420785-70-2","Substance Name":"6-((1-(2-((2-Methylquinolin-5-yl)oxy)ethyl)piperidin-4-yl)methyl)-2H-1,4-benzoxazin-3(4H)-one","Molecular Formula":"C26H29N3O3","SMILES":"CC1=NC2=C(C=C1)C(OCCN1CCC(CC3=CC=C4OCC(=O)NC4=C3)CC1)=CC=C2","InChI":"InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)","InChIKey":"PJSUYRBCBFPCQW-UHFFFAOYSA-N","Average Mass":431.536,"Monoisotopic Mass":431.22089}
{"CAS":"56-81-5","Substance Name":"Glycerol","IUPAC Name":"Propane-1,2,3-triol","Molecular Formula":"C3H8O3","SMILES":"OCC(O)CO","InChI":"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2","InChIKey":"PEDCQBHIVMGVHV-UHFFFAOYSA-N","Average Mass":92.094,"Monoisotopic Mass":92.04734}
{"CAS":"16871-54-8","Substance Name":"Hexachoroplatinate","IUPAC Name":"Hexachloridoplatinate(2-)","Molecular Formula":"Cl6Pt","SMILES":"Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/6ClH.Pt/h6*1H;/q;;;;;;+4/p-6","InChIKey":"GBFHNZZOZWQQPA-UHFFFAOYSA-H","Average Mass":407.79,"Monoisotopic Mass":404.779}
{"CAS":"28981-97-7","Substance Name":"Alprazolam","IUPAC Name":"8-Chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","Molecular Formula":"C17H13ClN4","SMILES":"CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12","InChI":"InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3","InChIKey":"VREFGVBLTWBCJP-UHFFFAOYSA-N","Average Mass":308.77,"Monoisotopic Mass":308.08287}
{"CAS":"83-49-8","Substance Name":"Hyodeoxycholic acid","IUPAC Name":"3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid","Molecular Formula":"C24H40O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O","InChI":"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1","InChIKey":"DGABKXLVXPYZII-SIBKNCMHSA-N","Average Mass":392.58,"Monoisotopic Mass":392.29266}
{"CAS":"75-66-1","Substance Name":"t-Butyl mercaptan","IUPAC Name":"2-Methylpropane-2-thiol","Molecular Formula":"C4H10S","SMILES":"CC(C)(C)S","InChI":"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3","InChIKey":"WMXCDAVJEZZYLT-UHFFFAOYSA-N","Average Mass":90.18,"Monoisotopic Mass":90.05032}
{"CAS":"NOCAS_1018229","Substance Name":"N-phenethylnormorphine","IUPAC Name":"17-(2-Phenylethyl)-5alpha-7,8-didehydro-4,5-epoxymorphinan-3,6alpha-diol","Molecular Formula":"C24H25NO3","SMILES":"[H][C@@]12OC3=C4C(C[C@@]5([H])N(CCC6=CC=CC=C6)CC[C@@]14[C@@]5([H])C=C[C@@H]2O)=CC=C3O","InChI":"InChI=1S/C24H25NO3/c26-19-8-6-16-14-18-17-7-9-20(27)23-24(17,21(16)22(19)28-23)11-13-25(18)12-10-15-4-2-1-3-5-15/h1-9,17-18,20,23,26-27H,10-14H2/t17-,18+,20-,23-,24-/m0/s1","InChIKey":"BXKJGGVENHTVBF-JFDOVZFRSA-N","Average Mass":375.468,"Monoisotopic Mass":375.18344}
{"CAS":"29106-49-8","Substance Name":"Procyanidin B2","Molecular Formula":"C30H26O12","SMILES":"O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C=C1)=C(O)C=C2O","InChI":"InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1","InChIKey":"XFZJEEAOWLFHDH-NFJBMHMQSA-N","Average Mass":578.526,"Monoisotopic Mass":578.14243}
{"CAS":"7440-46-2","Substance Name":"Cesium","IUPAC Name":"Caesium","Molecular Formula":"Cs","SMILES":"[Cs]","InChI":"InChI=1S/Cs","InChIKey":"TVFDJXOCXUVLDH-UHFFFAOYSA-N","Average Mass":132.90545,"Monoisotopic Mass":132.90545}
{"CAS":"614-86-8","Substance Name":"3-(2,4-Dihydroxyphenyl)prop-2-enoic acid","IUPAC Name":"3-(2,4-Dihydroxyphenyl)prop-2-enoic acid","Molecular Formula":"C9H8O4","SMILES":"OC(=O)C=CC1=C(O)C=C(O)C=C1","InChI":"InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)","InChIKey":"HGEFWFBFQKWVMY-UHFFFAOYSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"1897-45-6","Substance Name":"Chlorothalonil","IUPAC Name":"2,4,5,6-Tetrachlorobenzene-1,3-dicarbonitrile","Molecular Formula":"C8Cl4N2","SMILES":"ClC1=C(Cl)C(C#N)=C(Cl)C(C#N)=C1Cl","InChI":"InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14","InChIKey":"CRQQGFGUEAVUIL-UHFFFAOYSA-N","Average Mass":265.9,"Monoisotopic Mass":263.88156}
{"CAS":"124-87-8","Substance Name":"Picrotoxin","Molecular Formula":"C30H34O13","SMILES":"[H][C@@]12C[C@@]3(O)[C@@H]4[C@@H]([C@@H](OC4=O)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34C)C(C)=C.[H][C@@]12C[C@@]3(O)[C@@H]4[C@@H]([C@@H](OC4=O)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34C)C(C)(C)O","InChI":"InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7-,8-,9-,13-,14-,15+;6-,7+,8-,9-,10-,13-,14-,15+/m11/s1","InChIKey":"VJKUPQSHOVKBCO-AHMKVGDJSA-N","Average Mass":602.589,"Monoisotopic Mass":602.19994}
{"CAS":"206361-99-1","Substance Name":"Darunavir","IUPAC Name":"(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate","Molecular Formula":"C27H37N3O7S","SMILES":"CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1","InChIKey":"CJBJHOAVZSMMDJ-HEXNFIEUSA-N","Average Mass":547.67,"Monoisotopic Mass":547.23522}
{"CAS":"76-43-7","Substance Name":"Fluoxymestrone","IUPAC Name":"9-Fluoro-11beta,17beta-dihydroxy-17alpha-methylandrost-4-en-3-one","Molecular Formula":"C20H29FO3","SMILES":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","InChI":"InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1","InChIKey":"YLRFCQOZQXIBAB-RBZZARIASA-N","Average Mass":336.447,"Monoisotopic Mass":336.21007}
{"CAS":"128-46-1","Substance Name":"Dihydrostreptomycin","IUPAC Name":"N,N'-[(1R,2R,3S,4R,5R,6S)-4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine","Molecular Formula":"C21H41N7O12","SMILES":"[H][C@@]1(O[C@H]2[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC","InChI":"InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1","InChIKey":"ASXBYYWOLISCLQ-HZYVHMACSA-N","Average Mass":583.596,"Monoisotopic Mass":583.28132}
{"CAS":"7234-88-0","Substance Name":"Tetraphenylene","IUPAC Name":"Tetraphenylene","Molecular Formula":"C24H16","SMILES":"C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C1C1=CC=CC=C21","InChI":"InChI=1S/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H/b19-17-,20-18-,23-21-,24-22-","InChIKey":"KTQYWNARBMKMCX-LEYBOLSUSA-N","Average Mass":304.392,"Monoisotopic Mass":304.1252}
{"CAS":"15686-68-7","Substance Name":"Volazocine","IUPAC Name":"(2S,6S,11R)-3-(Cyclopropylmethyl)-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine","Molecular Formula":"C18H25N","SMILES":"[H][C@@]12CC3=C(C=CC=C3)[C@@](C)(CCN1CC1CC1)C2C","InChI":"InChI=1/C18H25N/c1-13-17-11-15-5-3-4-6-16(15)18(13,2)9-10-19(17)12-14-7-8-14/h3-6,13-14,17H,7-12H2,1-2H3/t13?,17-,18-/s2","InChIKey":"SVKVWRTVTPUQBY-RHGDZWTLSA-N","Average Mass":255.405,"Monoisotopic Mass":255.1987}
{"CAS":"17499-08-0","Substance Name":"Cummingtonite"}
{"CAS":"183321-74-6","Substance Name":"Erlotinib","IUPAC Name":"N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine","Molecular Formula":"C22H23N3O4","SMILES":"COCCOC1=CC2=NC=NC(NC3=CC=CC(=C3)C#C)=C2C=C1OCCOC","InChI":"InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)","InChIKey":"AAKJLRGGTJKAMG-UHFFFAOYSA-N","Average Mass":393.443,"Monoisotopic Mass":393.16886}
{"CAS":"74-96-4","Substance Name":"Bromoethane","IUPAC Name":"Bromoethane","Molecular Formula":"C2H5Br","SMILES":"CCBr","InChI":"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3","InChIKey":"RDHPKYGYEGBMSE-UHFFFAOYSA-N","Average Mass":108.966,"Monoisotopic Mass":107.95746}
{"CAS":"593-49-7","Substance Name":"Heptacosane","IUPAC Name":"Heptacosane","Molecular Formula":"C27H56","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3","InChIKey":"BJQWYEJQWHSSCJ-UHFFFAOYSA-N","Average Mass":380.745,"Monoisotopic Mass":380.4382}
{"CAS":"57308-10-8","Substance Name":"Calcium hydride"}
{"CAS":"74-88-4","Substance Name":"Methyl iodide","IUPAC Name":"Iodomethane","Molecular Formula":"CH3I","SMILES":"CI","InChI":"InChI=1S/CH3I/c1-2/h1H3","InChIKey":"INQOMBQAUSQDDS-UHFFFAOYSA-N","Average Mass":141.939,"Monoisotopic Mass":141.92795}
{"CAS":"19608-29-8","Substance Name":"Clascoterone","IUPAC Name":"21-Hydroxy-3,20-dioxopregn-4-en-17-yl propanoate","Molecular Formula":"C24H34O5","SMILES":"CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CO","InChI":"InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1","InChIKey":"GPNHMOZDMYNCPO-PDUMRIMRSA-N","Average Mass":402.531,"Monoisotopic Mass":402.24062}
{"CAS":"33103-22-9","Substance Name":"Tuberactinomycin N","Molecular Formula":"C25H43N13O10","SMILES":"[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)[C@H](O)CCN)=CNC(N)=O","InChI":"InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/t10-,11-,12+,14+,15+,16-,18+/m1/s1","InChIKey":"HPWIIERXAFODPP-MYIPQGGFSA-N","Average Mass":685.7,"Monoisotopic Mass":685.32559}
{"CAS":"560-27-0","Substance Name":"Dihydroxymalonic acid","IUPAC Name":"Dihydroxypropanedioic acid","Molecular Formula":"C3H4O6","SMILES":"OC(=O)C(O)(O)C(O)=O","InChI":"InChI=1S/C3H4O6/c4-1(5)3(8,9)2(6)7/h8-9H,(H,4,5)(H,6,7)","InChIKey":"VUCKYGJSXHHQOJ-UHFFFAOYSA-N","Average Mass":136.059,"Monoisotopic Mass":136.00079}
{"CAS":"1445580-60-8","Substance Name":"5F-NNE1","Molecular Formula":"C24H23FN2O","SMILES":"FCCCCCN1C=C(C(=O)NC2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C24H23FN2O/c25-15-6-1-7-16-27-17-21(20-12-4-5-14-23(20)27)24(28)26-22-13-8-10-18-9-2-3-11-19(18)22/h2-5,8-14,17H,1,6-7,15-16H2,(H,26,28)","InChIKey":"DJKVOBZLMBHFKX-UHFFFAOYSA-N","Average Mass":374.459,"Monoisotopic Mass":374.17944}
{"CAS":"119431-25-3","Substance Name":"Eliprodil","IUPAC Name":"1-(4-Chlorophenyl)-2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-ol","Molecular Formula":"C20H23ClFNO","SMILES":"OC(CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2","InChIKey":"GGUSQTSTQSHJAH-UHFFFAOYSA-N","Average Mass":347.86,"Monoisotopic Mass":347.14522}
{"CAS":"642-30-8","Substance Name":"6,7,8-Trimethoxy-1,2,3,4-tetrahydroisoquinoline","IUPAC Name":"6,7,8-Trimethoxy-1,2,3,4-tetrahydroisoquinoline","Molecular Formula":"C12H17NO3","SMILES":"COC1=C(OC)C(OC)=C2CNCCC2=C1","InChI":"InChI=1S/C12H17NO3/c1-14-10-6-8-4-5-13-7-9(8)11(15-2)12(10)16-3/h6,13H,4-5,7H2,1-3H3","InChIKey":"GOBKARNYNSWQFZ-UHFFFAOYSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"106-22-9","Substance Name":"Citronellol","IUPAC Name":"3,7-Dimethyloct-6-en-1-ol","Molecular Formula":"C10H20O","SMILES":"CC(CCO)CCC=C(C)C","InChI":"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3","InChIKey":"QMVPMAAFGQKVCJ-UHFFFAOYSA-N","Average Mass":156.269,"Monoisotopic Mass":156.15141}
{"CAS":"3420-59-5","Substance Name":"Isomaltol","IUPAC Name":"1-(3-Hydroxyfuran-2-yl)ethan-1-one","Molecular Formula":"C6H6O3","SMILES":"CC(=O)C1=C(O)C=CO1","InChI":"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","InChIKey":"HPIGCVXMBGOWTF-UHFFFAOYSA-N","Average Mass":126.111,"Monoisotopic Mass":126.03169}
{"CAS":"82-12-2","Substance Name":"Rufigallol","IUPAC Name":"1,2,3,5,6,7-Hexahydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O8","SMILES":"OC1=C(O)C(O)=C2C(=O)C3=CC(O)=C(O)C(O)=C3C(=O)C2=C1","InChI":"InChI=1S/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H","InChIKey":"NEIMTOOWBACOHT-UHFFFAOYSA-N","Average Mass":304.21,"Monoisotopic Mass":304.02192}
{"CAS":"136-82-3","Substance Name":"Piperocaine","IUPAC Name":"3-(2-Methylpiperidin-1-yl)propyl benzoate","Molecular Formula":"C16H23NO2","SMILES":"CC1CCCCN1CCCOC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3","InChIKey":"YQKAVWCGQQXBGW-UHFFFAOYSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"NOCAS_1337655","Substance Name":"Tartrate","Molecular Formula":"C4H4O6","SMILES":"O[C@H]([C@@H](O)C([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1","InChIKey":"FEWJPZIEWOKRBE-JCYAYHJZSA-L","Average Mass":148.071,"Monoisotopic Mass":148.00188}
{"CAS":"133-16-4","Substance Name":"Chloroprocaine","IUPAC Name":"2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate","Molecular Formula":"C13H19ClN2O2","SMILES":"CCN(CC)CCOC(=O)C1=CC=C(N)C=C1Cl","InChI":"InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3","InChIKey":"VDANGULDQQJODZ-UHFFFAOYSA-N","Average Mass":270.76,"Monoisotopic Mass":270.11351}
{"CAS":"78715-23-8","Substance Name":"Norbuprenorphine","IUPAC Name":"(18R)-18-[(2S)-2-Hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-5alpha,6beta,14beta-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol","Molecular Formula":"C25H35NO4","SMILES":"[H][C@@]12OC3=C4C(C[C@@]5([H])NCC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)=CC=C3O","InChI":"InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1","InChIKey":"YOYLLRBMGQRFTN-IOMBULRVSA-N","Average Mass":413.558,"Monoisotopic Mass":413.25661}
{"CAS":"28311-38-8","Substance Name":"4-Amino-3-(4-methylphenyl)butanoic acid","IUPAC Name":"4-Amino-3-(4-methylphenyl)butanoic acid","Molecular Formula":"C11H15NO2","SMILES":"CC1=CC=C(C=C1)C(CN)CC(O)=O","InChI":"InChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(7-12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)","InChIKey":"MSZRPURXKHMSFF-UHFFFAOYSA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"475-83-2","Substance Name":"(-)-Nuciferine","IUPAC Name":"(6aR)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline","Molecular Formula":"C19H21NO2","SMILES":"[H][C@@]12CC3=CC=CC=C3C3=C1C(CCN2C)=CC(OC)=C3OC","InChI":"InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1","InChIKey":"ORJVQPIHKOARKV-OAHLLOKOSA-N","Average Mass":295.382,"Monoisotopic Mass":295.15723}
{"CAS":"79-04-9","Substance Name":"Chloroacetyl chloride","IUPAC Name":"Chloroacetyl chloride","Molecular Formula":"C2H2Cl2O","SMILES":"ClCC(Cl)=O","InChI":"InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2","InChIKey":"VGCXGMAHQTYDJK-UHFFFAOYSA-N","Average Mass":112.94,"Monoisotopic Mass":111.94827}
{"CAS":"8002-80-0","Substance Name":"Glutens"}
{"CAS":"63527-49-1","Substance Name":"(2R)-2-Methylpent-4-enoic acid","IUPAC Name":"(2R)-2-Methylpent-4-enoato","Molecular Formula":"C6H10O2","SMILES":"C[C@H](CC=C)C(O)=O","InChI":"InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m1/s1","InChIKey":"HVRZYSHVZOELOH-RXMQYKEDSA-N","Average Mass":114.144,"Monoisotopic Mass":114.06808}
{"CAS":"540-12-5","Substance Name":"Ricinelaidic acid","IUPAC Name":"(9E,12R)-12-Hydroxyoctadec-9-enoic acid","Molecular Formula":"C18H34O3","SMILES":"CCCCCC[C@@H](O)C\\C=C\\CCCCCCCC(O)=O","InChI":"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1","InChIKey":"WBHHMMIMDMUBKC-XLNAKTSKSA-N","Average Mass":298.467,"Monoisotopic Mass":298.25079}
{"CAS":"75-74-1","Substance Name":"Tetramethyl lead","IUPAC Name":"Tetramethylplumbane","Molecular Formula":"C4H12Pb","SMILES":"C[Pb](C)(C)C","InChI":"InChI=1S/4CH3.Pb/h4*1H3;","InChIKey":"XOOGZRUBTYCLHG-UHFFFAOYSA-N","Average Mass":267.3,"Monoisotopic Mass":268.07055}
{"CAS":"7783-53-1","Substance Name":"Manganese trifluoride","IUPAC Name":"Manganese(3+) trifluoride","Molecular Formula":"F3Mn","SMILES":"F[Mn](F)F","InChI":"InChI=1S/3FH.Mn/h3*1H;/q;;;+3/p-3","InChIKey":"SRVINXWCFNHIQZ-UHFFFAOYSA-K","Average Mass":111.93325,"Monoisotopic Mass":111.93325}
{"CAS":"636-54-4","Substance Name":"Clopamide","IUPAC Name":"4-Chloro-N-(2,6-dimethylpiperidin-1-yl)-3-sulfamoylbenzamide","Molecular Formula":"C14H20ClN3O3S","SMILES":"CC1CCCC(C)N1NC(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O","InChI":"InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)","InChIKey":"LBXHRAWDUMTPSE-UHFFFAOYSA-N","Average Mass":345.84,"Monoisotopic Mass":345.09139}
{"CAS":"78-28-4","Substance Name":"Emylcamate","IUPAC Name":"3-Methylpentan-3-yl carbamate","Molecular Formula":"C7H15NO2","SMILES":"CCC(C)(CC)OC(N)=O","InChI":"InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)","InChIKey":"SLWGJZPKHAXZQL-UHFFFAOYSA-N","Average Mass":145.202,"Monoisotopic Mass":145.11028}
{"CAS":"84625-59-2","Substance Name":"Dotarizine","IUPAC Name":"1-(Diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine","Molecular Formula":"C29H34N2O2","SMILES":"C(CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1)CC1(OCCO1)C1=CC=CC=C1","InChI":"InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2","InChIKey":"LRMJAFKKJLRDLE-UHFFFAOYSA-N","Average Mass":442.603,"Monoisotopic Mass":442.26203}
{"CAS":"37640-57-6","Substance Name":"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compd. with 1,3,5-triazine-2,4,6-triamine (1:1)","IUPAC Name":"1,3,5-Triazinane-2,4,6-trione--1,3,5-triazine-2,4,6-triamine (1/1)","Molecular Formula":"C6H9N9O3","SMILES":"NC1=NC(N)=NC(N)=N1.O=C1NC(=O)NC(=O)N1","InChI":"InChI=1S/C3H6N6.C3H3N3O3/c4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h(H6,4,5,6,7,8,9);(H3,4,5,6,7,8,9)","InChIKey":"ZQKXQUJXLSSJCH-UHFFFAOYSA-N","Average Mass":255.198,"Monoisotopic Mass":255.08283}
{"CAS":"2099-68-5","Substance Name":"(5alpha,17alpha)-17-Hydroxy-19-norpregnan-3-one","IUPAC Name":"17-Hydroxy-5alpha,17alpha-19-norpregnan-3-one","Molecular Formula":"C20H32O2","SMILES":"CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C","InChI":"InChI=1S/C20H32O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"IOLODVBMNDJVOP-XDQPPUBWSA-N","Average Mass":304.474,"Monoisotopic Mass":304.24023}
{"CAS":"80844-07-1","Substance Name":"Etofenprox","IUPAC Name":"1-{[2-(4-Ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene","Molecular Formula":"C25H28O3","SMILES":"CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1","InChI":"InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3","InChIKey":"YREQHYQNNWYQCJ-UHFFFAOYSA-N","Average Mass":376.496,"Monoisotopic Mass":376.20385}
{"CAS":"13446-57-6","Substance Name":"Molybdenum(III) bromide","IUPAC Name":"Molybdenum(3+) tribromide","Molecular Formula":"Br3Mo","SMILES":"Br[Mo](Br)Br","InChI":"InChI=1S/3BrH.Mo/h3*1H;/q;;;+3/p-3","InChIKey":"YPFBRNLUIFQCQL-UHFFFAOYSA-K","Average Mass":335.66,"Monoisotopic Mass":334.66042}
{"CAS":"10026-18-3","Substance Name":"Cobalt fluoride (CoF3)","IUPAC Name":"Cobalt(3+) trifluoride","Molecular Formula":"CoF3","SMILES":"F[Co](F)F","InChI":"InChI=1S/Co.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"WZJQNLGQTOCWDS-UHFFFAOYSA-K","Average Mass":115.9284,"Monoisotopic Mass":115.9284}
{"CAS":"9034-32-6","Substance Name":"Hemicellulose"}
{"CAS":"1304-54-7","Substance Name":"Beryllium nitride (Be3N2)"}
{"CAS":"NOCAS_1029266","Substance Name":"3-{5-[(Dipropylamino)methyl]-1,3-oxazol-2-yl}-8-fluoro-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one","Molecular Formula":"C22H26FN5O2","SMILES":"CCCN(CCC)CC1=CN=C(O1)C1=C2CN(C)C(=O)C3=CC(F)=CC=C3N2C=N1","InChI":"InChI=1S/C22H26FN5O2/c1-4-8-27(9-5-2)12-16-11-24-21(30-16)20-19-13-26(3)22(29)17-10-15(23)6-7-18(17)28(19)14-25-20/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3","InChIKey":"YKKLHEHNUYCLQQ-UHFFFAOYSA-N","Average Mass":411.481,"Monoisotopic Mass":411.20705}
{"CAS":"103-45-7","Substance Name":"2-Phenylethyl acetate","IUPAC Name":"2-Phenylethyl acetate","Molecular Formula":"C10H12O2","SMILES":"CC(=O)OCCC1=CC=CC=C1","InChI":"InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3","InChIKey":"MDHYEMXUFSJLGV-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"90109-63-0","Substance Name":"3,4,5-Triethoxybenzeneethanamine","IUPAC Name":"2-(3,4,5-Triethoxyphenyl)ethan-1-amine","Molecular Formula":"C14H23NO3","SMILES":"CCOC1=CC(CCN)=CC(OCC)=C1OCC","InChI":"InChI=1S/C14H23NO3/c1-4-16-12-9-11(7-8-15)10-13(17-5-2)14(12)18-6-3/h9-10H,4-8,15H2,1-3H3","InChIKey":"ZIZQSXJSBRQJEB-UHFFFAOYSA-N","Average Mass":253.342,"Monoisotopic Mass":253.16779}
{"CAS":"59-14-3","Substance Name":"5-Bromo-2'-deoxyuridine","IUPAC Name":"5-Bromo-2'-deoxyuridine","Molecular Formula":"C9H11BrN2O5","SMILES":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(Br)C(=O)NC1=O","InChI":"InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1","InChIKey":"WOVKYSAHUYNSMH-RRKCRQDMSA-N","Average Mass":307.1,"Monoisotopic Mass":305.98513}
{"CAS":"524-12-9","Substance Name":"Wedelolactone","IUPAC Name":"1,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one","Molecular Formula":"C16H10O7","SMILES":"COC1=CC(O)=C2C3=C(C4=CC(O)=C(O)C=C4O3)C(=O)OC2=C1","InChI":"InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3","InChIKey":"XQDCKJKKMFWXGB-UHFFFAOYSA-N","Average Mass":314.249,"Monoisotopic Mass":314.04265}
{"CAS":"10605-21-7","Substance Name":"Carbendazim","IUPAC Name":"Methyl 1H-benzimidazol-2-ylcarbamate","Molecular Formula":"C9H9N3O2","SMILES":"COC(=O)NC1=NC2=CC=CC=C2N1","InChI":"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)","InChIKey":"TWFZGCMQGLPBSX-UHFFFAOYSA-N","Average Mass":191.19,"Monoisotopic Mass":191.06948}
{"CAS":"3008-40-0","Substance Name":"1,2-Cyclopentanedione","IUPAC Name":"Cyclopentane-1,2-dione","Molecular Formula":"C5H6O2","SMILES":"O=C1CCCC1=O","InChI":"InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h1-3H2","InChIKey":"CIISBNCSMVCNIP-UHFFFAOYSA-N","Average Mass":98.101,"Monoisotopic Mass":98.03678}
{"CAS":"563-12-2","Substance Name":"Ethion","IUPAC Name":"O,O,O',O'-Tetraethyl S,S'-methylene bis(phosphorodithioate)","Molecular Formula":"C9H22O4P2S4","SMILES":"CCOP(=S)(OCC)SCSP(=S)(OCC)OCC","InChI":"InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3","InChIKey":"RIZMRRKBZQXFOY-UHFFFAOYSA-N","Average Mass":384.46,"Monoisotopic Mass":383.98762}
{"CAS":"75-37-6","Substance Name":"1,1-Difluoroethane","IUPAC Name":"1,1-Difluoroethane","Molecular Formula":"C2H4F2","SMILES":"CC(F)F","InChI":"InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3","InChIKey":"NPNPZTNLOVBDOC-UHFFFAOYSA-N","Average Mass":66.051,"Monoisotopic Mass":66.02811}
{"CAS":"13451-18-8","Substance Name":"Tellurium oxide (TeO3)","IUPAC Name":"Trioxo-lambda~6~-tellane","Molecular Formula":"O3Te","SMILES":"O=[Te](=O)=O","InChI":"InChI=1S/O3Te/c1-4(2)3","InChIKey":"IIXQANVWKBCLEB-UHFFFAOYSA-N","Average Mass":175.6,"Monoisotopic Mass":177.89097}
{"CAS":"95530-38-4","Substance Name":"Lennoxamine","IUPAC Name":"9,10-Dimethoxy-5,6,12b,13-tetrahydro-2H,8H-[1,3]dioxolo[4,5-h]isoindolo[1,2-b][3]benzazepin-8-one","Molecular Formula":"C20H19NO5","SMILES":"COC1=C(OC)C2=C(C=C1)C1CC3=CC4=C(OCO4)C=C3CCN1C2=O","InChI":"InChI=1S/C20H19NO5/c1-23-15-4-3-13-14-7-12-9-17-16(25-10-26-17)8-11(12)5-6-21(14)20(22)18(13)19(15)24-2/h3-4,8-9,14H,5-7,10H2,1-2H3","InChIKey":"GIVXYHGHGFITPJ-UHFFFAOYSA-N","Average Mass":353.374,"Monoisotopic Mass":353.12632}
{"CAS":"180468-34-2","Substance Name":"Altropane","Molecular Formula":"C18H21FINO2","SMILES":"[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C(F)C=C1)C(=O)OC)N2C\\C=C\\I","InChI":"InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1","InChIKey":"GTQLIPQFXVKRKJ-UNSMHXHVSA-N","Average Mass":429.274,"Monoisotopic Mass":429.0601}
{"CAS":"1421358-80-6","Substance Name":"Di-mu-chlorooctachlorodivanadate(2-)","Molecular Formula":"Cl10V2","SMILES":"[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[V+5].[V+5]","InChI":"InChI=1S/10ClH.2V/h10*1H;;/q;;;;;;;;;;2*+5/p-10","InChIKey":"ZYRCKCKZOIOUBF-UHFFFAOYSA-D","Average Mass":456.38,"Monoisotopic Mass":451.57644}
{"CAS":"NOCAS_1337653","Substance Name":"Fluoro-richterite"}
{"CAS":"3362-45-6","Substance Name":"Noxiptiline","IUPAC Name":"2-{[(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)amino]oxy}-N,N-dimethylethan-1-amine","Molecular Formula":"C19H22N2O","SMILES":"CN(C)CCON=C1C2=CC=CC=C2CCC2=CC=CC=C12","InChI":"InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3","InChIKey":"GPTURHKXTUDRPC-UHFFFAOYSA-N","Average Mass":294.398,"Monoisotopic Mass":294.17321}
{"CAS":"33776-88-4","Substance Name":"Dihydrotestosterone heptanoate","IUPAC Name":"3-Oxo-5alpha-androstan-17beta-yl heptanoate","Molecular Formula":"C26H42O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C26H42O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h18,20-23H,4-17H2,1-3H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1","InChIKey":"DDYHAKNCTGGYOK-LVYWIKMTSA-N","Average Mass":402.619,"Monoisotopic Mass":402.3134}
{"CAS":"3215-70-1","Substance Name":"Hexoprenaline","IUPAC Name":"4,4'-{Hexane-1,6-diylbis[azanediyl(1-hydroxyethane-2,1-diyl)]}di(benzene-1,2-diol)","Molecular Formula":"C22H32N2O6","SMILES":"OC(CNCCCCCCNCC(O)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2","InChIKey":"OXLZNBCNGJWPRV-UHFFFAOYSA-N","Average Mass":420.506,"Monoisotopic Mass":420.22604}
{"CAS":"43238-07-9","Substance Name":"Scandium hydride (ScH3)","IUPAC Name":"Scandium trihydride","Molecular Formula":"H3Sc","SMILES":"[H-].[H-].[H-].[Sc+3]","InChI":"InChI=1S/Sc.3H/q+3;3*-1","InChIKey":"VVHXCQDJROYWPH-UHFFFAOYSA-N","Average Mass":47.98,"Monoisotopic Mass":47.97938}
{"CAS":"13472-45-2","Substance Name":"Sodium tungsten oxide (Na2WO4)"}
{"CAS":"112891-97-1","Substance Name":"Alentemol","IUPAC Name":"2-(Dipropylamino)-2,3-dihydro-1H-phenalen-5-ol","Molecular Formula":"C19H25NO","SMILES":"CCCN(CCC)C1CC2=CC=CC3=CC(O)=CC(C1)=C23","InChI":"InChI=1/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3","InChIKey":"TWUJBHBRYYTEDL-UHFFFAOYSA-N","Average Mass":283.415,"Monoisotopic Mass":283.19361}
{"CAS":"90-74-4","Substance Name":"6-O-(6-Deoxy-alpha-L-mannopyranosyl)-D-glucose","IUPAC Name":"6-O-(6-Deoxy-alpha-L-mannopyranosyl)-D-glucose","Molecular Formula":"C12H22O10","SMILES":"C[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1","InChIKey":"CPYCUQCIDSHOHI-IFLAJBTPSA-N","Average Mass":326.298,"Monoisotopic Mass":326.1213}
{"CAS":"500-92-5","Substance Name":"Chlorguanide","IUPAC Name":"N-(4-Chlorophenyl)-N'-propan-2-yltriimidodicarbonic diamide","Molecular Formula":"C11H16ClN5","SMILES":"CC(C)NC(=N)NC(=N)NC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)","InChIKey":"SSOLNOMRVKKSON-UHFFFAOYSA-N","Average Mass":253.73,"Monoisotopic Mass":253.10942}
{"CAS":"4707-47-5","Substance Name":"Methyl 3-methylorsellinate","IUPAC Name":"Methyl 2,4-dihydroxy-3,6-dimethylbenzoate","Molecular Formula":"C10H12O4","SMILES":"COC(=O)C1=C(O)C(C)=C(O)C=C1C","InChI":"InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3","InChIKey":"UUQHKWMIDYRWHH-UHFFFAOYSA-N","Average Mass":196.202,"Monoisotopic Mass":196.07356}
{"CAS":"42296-73-1","Substance Name":"1,2-Diazepine"}
{"CAS":"629-62-9","Substance Name":"Pentadecane","IUPAC Name":"Pentadecane","Molecular Formula":"C15H32","SMILES":"CCCCCCCCCCCCCCC","InChI":"InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3","InChIKey":"YCOZIPAWZNQLMR-UHFFFAOYSA-N","Average Mass":212.421,"Monoisotopic Mass":212.2504}
{"CAS":"2408-36-8","Substance Name":"Lithium cyanide","IUPAC Name":"Lithium cyanide","Molecular Formula":"CLiN","SMILES":"[Li+].[C-]#N","InChI":"InChI=1S/CN.Li/c1-2;/q-1;+1","InChIKey":"JORQDGTZGKHEEO-UHFFFAOYSA-N","Average Mass":32.96,"Monoisotopic Mass":33.01908}
{"CAS":"2134-98-7","Substance Name":"(-)-Tabernemontanine","Molecular Formula":"C21H26N2O3","SMILES":"CC[C@@H]1CN(C)C2CC3=C(NC4=CC=CC=C34)C(=O)C[C@@H]1[C@@H]2C(=O)OC","InChI":"InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17?,19+/m1/s1","InChIKey":"FFVRRQMGGGTQRH-JPZBGEEZSA-N","Average Mass":354.45,"Monoisotopic Mass":354.19434}
{"CAS":"130608-11-6","Substance Name":"Ampelopsin A","IUPAC Name":"(1S,6R,7S,11bS)-1,7-Bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulene-4,6,8,10-tetrol","Molecular Formula":"C28H22O7","SMILES":"O[C@@H]1[C@@H](C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2[C@@H]2[C@H](OC3=C2C1=CC(O)=C3)C1=CC=C(O)C=C1","InChI":"InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28+/m0/s1","InChIKey":"LHUHHURKGTUZHU-QWMXJGQVSA-N","Average Mass":470.477,"Monoisotopic Mass":470.13655}
{"CAS":"157284-96-3","Substance Name":"Antalarmin","IUPAC Name":"N-Butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine","Molecular Formula":"C24H34N4","SMILES":"CCCCN(CC)C1=NC(C)=NC2=C1C(C)=C(C)N2C1=C(C)C=C(C)C=C1C","InChI":"InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3","InChIKey":"IXPROWGEHNVJOY-UHFFFAOYSA-N","Average Mass":378.564,"Monoisotopic Mass":378.27835}
{"CAS":"10326-27-9","Substance Name":"Barium chloride dihydrate","IUPAC Name":"Barium chloride--water (1/2/2)","Molecular Formula":"BaCl2H4O2","SMILES":"O.O.[Cl-].[Cl-].[Ba++]","InChI":"InChI=1S/Ba.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2","InChIKey":"PWHCIQQGOQTFAE-UHFFFAOYSA-L","Average Mass":244.26,"Monoisotopic Mass":243.86408}
{"CAS":"186348-23-2","Substance Name":"Ortataxel","IUPAC Name":"(3aS,4R,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-7,12a-Bis(acetyloxy)-4-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl}oxy)-9-hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-3a,4,7,8,8a,9,10,1\n0a,12,12a,12b,13-dodecahydro-2H-6,13a-methano[1,3]dioxolo[8,9]cyclodeca[1,2-d][1]benzoxet-13-yl benzoate","Molecular Formula":"C44H57NO17","SMILES":"[H][C@@]12OC(=O)O[C@@]11[C@@H](OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C(C)[C@H]2OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C1(C)C)OC(C)=O","InChI":"InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1","InChIKey":"BWKDAMBGCPRVPI-ZQRPHVBESA-N","Average Mass":871.93,"Monoisotopic Mass":871.36265}
{"CAS":"12042-68-1","Substance Name":"Aluminum calcium oxide (Al2CaO4)"}
{"CAS":"10049-12-4","Substance Name":"Vanadium trifluoride","IUPAC Name":"Vanadium(3+) trifluoride","Molecular Formula":"F3V","SMILES":"F[V](F)F","InChI":"InChI=1S/3FH.V/h3*1H;/q;;;+3/p-3","InChIKey":"PASVSMBJEYQYSN-UHFFFAOYSA-K","Average Mass":107.9367,"Monoisotopic Mass":107.93917}
{"CAS":"30144-88-8","Substance Name":"Ro07-5220","IUPAC Name":"7-Chloro-5-(2,6-dichlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H11Cl3N2O","SMILES":"CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C16H11Cl3N2O/c1-21-13-6-5-9(17)7-10(13)16(20-8-14(21)22)15-11(18)3-2-4-12(15)19/h2-7H,8H2,1H3","InChIKey":"OTQXKRRISJPTFS-UHFFFAOYSA-N","Average Mass":353.63,"Monoisotopic Mass":351.9937}
{"CAS":"106730-54-5","Substance Name":"Olprinone","IUPAC Name":"5-(Imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile","Molecular Formula":"C14H10N4O","SMILES":"CC1=C(C=C(C#N)C(=O)N1)C1=CN2C=CN=C2C=C1","InChI":"InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)","InChIKey":"JPAWFIIYTJQOKW-UHFFFAOYSA-N","Average Mass":250.261,"Monoisotopic Mass":250.08546}
{"CAS":"505-66-8","Substance Name":"1H-1,4-Diazepine, hexahydro-","IUPAC Name":"1,4-Diazepane","Molecular Formula":"C5H12N2","SMILES":"C1CNCCNC1","InChI":"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2","InChIKey":"FQUYSHZXSKYCSY-UHFFFAOYSA-N","Average Mass":100.165,"Monoisotopic Mass":100.10005}
{"CAS":"118-41-2","Substance Name":"Benzoic acid, 3,4,5-trimethoxy-","IUPAC Name":"3,4,5-Trimethoxybenzoic acid","Molecular Formula":"C10H12O5","SMILES":"COC1=CC(=CC(OC)=C1OC)C(O)=O","InChI":"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)","InChIKey":"SJSOFNCYXJUNBT-UHFFFAOYSA-N","Average Mass":212.201,"Monoisotopic Mass":212.06847}
{"CAS":"21499-23-0","Substance Name":"(R)-3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one","IUPAC Name":"(3R)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one","Molecular Formula":"C16H14O5","SMILES":"COC1=CC=C(C=C1O)[C@H]1CC2=CC=CC(O)=C2C(=O)O1","InChI":"InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1","InChIKey":"PBILBHLAPJTJOT-CQSZACIVSA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"474-25-9","Substance Name":"Chenodeoxycholic acid","IUPAC Name":"3alpha,7-Dihydroxy-5beta-cholan-24-oic acid","Molecular Formula":"C24H40O4","SMILES":"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1","InChIKey":"RUDATBOHQWOJDD-BSWAIDMHSA-N","Average Mass":392.58,"Monoisotopic Mass":392.29266}
{"CAS":"1332-81-6","Substance Name":"Antimony oxide (Sb2O4)","IUPAC Name":"1lambda~5~-Distiboxane-1,1,3-trione","Molecular Formula":"O4Sb2","SMILES":"O=[Sb]O[Sb](=O)=O","InChI":"InChI=1S/4O.2Sb","InChIKey":"AHBGXHAWSHTPOM-UHFFFAOYSA-N","Average Mass":307.516,"Monoisotopic Mass":305.78728}
{"CAS":"150693-37-1","Substance Name":"Budesonide-formoterol mixt."}
{"CAS":"125-73-5","Substance Name":"Dextrorphan","IUPAC Name":"17-Methyl-9alpha,13alpha,14alpha-morphinan-3-ol","Molecular Formula":"C17H23NO","SMILES":"[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(O)C=C2","InChI":"InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1","InChIKey":"JAQUASYNZVUNQP-PVAVHDDUSA-N","Average Mass":257.377,"Monoisotopic Mass":257.17796}
{"CAS":"134308-14-8","Substance Name":"5-(1,1-Dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol","Molecular Formula":"C21H34O2","SMILES":"CCCCCCC(C)(C)C1=CC=C([C@@H]2CCC[C@H](O)C2)C(O)=C1","InChI":"InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1","InChIKey":"ZWWRREXSUJTKNN-AEFFLSMTSA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"6424-77-7","Substance Name":"Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-methoxyphenyl)-","IUPAC Name":"2,9-Bis(4-methoxyphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone","Molecular Formula":"C38H22N2O6","SMILES":"COC1=CC=C(C=C1)N1C(=O)C2=CC=C3C4=C5C(=CC=C6C(=O)N(C(=O)C(C=C4)=C56)C4=CC=C(OC)C=C4)C4=C3C2=C(C=C4)C1=O","InChI":"InChI=1S/C38H22N2O6/c1-45-21-7-3-19(4-8-21)39-35(41)27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)20-5-9-22(46-2)10-6-20)18-14-26(32(25)34)24-12-16-28(36(39)42)33(27)31(23)24/h3-18H,1-2H3","InChIKey":"VZFVREBNFMQPSI-UHFFFAOYSA-N","Average Mass":602.602,"Monoisotopic Mass":602.14779}
{"CAS":"168273-06-1","Substance Name":"Rimonabant","IUPAC Name":"5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide","Molecular Formula":"C22H21Cl3N4O","SMILES":"CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)","InChIKey":"JZCPYUJPEARBJL-UHFFFAOYSA-N","Average Mass":463.79,"Monoisotopic Mass":462.07809}
{"CAS":"75-93-4","Substance Name":"Methyl hydrogen sulfate","IUPAC Name":"Methyl hydrogen sulfate","Molecular Formula":"CH4O4S","SMILES":"COS(O)(=O)=O","InChI":"InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)","InChIKey":"JZMJDSHXVKJFKW-UHFFFAOYSA-N","Average Mass":112.1,"Monoisotopic Mass":111.98303}
{"CAS":"31729-24-5","Substance Name":"1-(2-Chlorophenyl)-4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine","IUPAC Name":"1-(2-Chlorophenyl)-4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine","Molecular Formula":"C16H21ClN4","SMILES":"CN1C=C(CCN2CCN(CC2)C2=C(Cl)C=CC=C2)C=N1","InChI":"InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3","InChIKey":"WBFVWQJVMMIQFI-UHFFFAOYSA-N","Average Mass":304.82,"Monoisotopic Mass":304.14547}
{"CAS":"146939-27-7","Substance Name":"Ziprasidone","IUPAC Name":"5-{2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one","Molecular Formula":"C21H21ClN4OS","SMILES":"ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1","InChI":"InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)","InChIKey":"MVWVFYHBGMAFLY-UHFFFAOYSA-N","Average Mass":412.94,"Monoisotopic Mass":412.11246}
{"CAS":"1605-89-6","Substance Name":"Bolasterone","IUPAC Name":"17beta-Hydroxy-7,17alpha-dimethylandrost-4-en-3-one ","Molecular Formula":"C21H32O2","SMILES":"C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12","InChI":"InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1","InChIKey":"IVFYLRMMHVYGJH-VLOLGRDOSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"78088-19-4","Substance Name":"5alpha-Dihydrolevonorgestrel","IUPAC Name":"(1R,3aS,3bR,5aS,9aS,9bR,11aS)-11a-Ethyl-1-ethynyl-1-hydroxyhexadecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C21H30O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H]","InChI":"InChI=1S/C21H30O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,14,16-19,23H,3,5-13H2,1H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1","InChIKey":"BMVIRDJAPBCAPQ-WQGSDSCCSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"54573-75-0","Substance Name":"1-Hydroxyvitamin D2","IUPAC Name":"(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol","Molecular Formula":"C28H44O2","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)\\C=C\\[C@H](C)C(C)C","InChI":"InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1","InChIKey":"HKXBNHCUPKIYDM-CGMHZMFXSA-N","Average Mass":412.658,"Monoisotopic Mass":412.33413}
{"CAS":"561-86-4","Substance Name":"Brallobarbital","IUPAC Name":"5-(2-Bromoprop-2-en-1-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C10H11BrN2O3","SMILES":"BrC(=C)CC1(CC=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)","InChIKey":"DYODAJAEQDVYFX-UHFFFAOYSA-N","Average Mass":287.113,"Monoisotopic Mass":285.9953}
{"CAS":"13392-28-4","Substance Name":"Rimantadine","IUPAC Name":"1-(Adamantan-1-yl)ethan-1-amine","Molecular Formula":"C12H21N","SMILES":"CC(N)C12CC3CC(CC(C3)C1)C2","InChI":"InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3","InChIKey":"UBCHPRBFMUDMNC-UHFFFAOYSA-N","Average Mass":179.307,"Monoisotopic Mass":179.1674}
{"CAS":"7758-89-6","Substance Name":"Copper(I) chloride","IUPAC Name":"Copper(1+) chloride","Molecular Formula":"ClCu","SMILES":"[Cl-].[Cu+]","InChI":"InChI=1S/ClH.Cu/h1H;/q;+1/p-1","InChIKey":"OXBLHERUFWYNTN-UHFFFAOYSA-M","Average Mass":99,"Monoisotopic Mass":97.89845}
{"CAS":"24157-81-1","Substance Name":"2,6-Diisopropylnaphthalene","IUPAC Name":"2,6-Di(propan-2-yl)naphthalene","Molecular Formula":"C16H20","SMILES":"CC(C)C1=CC2=C(C=C1)C=C(C=C2)C(C)C","InChI":"InChI=1S/C16H20/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13/h5-12H,1-4H3","InChIKey":"GWLLTEXUIOFAFE-UHFFFAOYSA-N","Average Mass":212.336,"Monoisotopic Mass":212.1565}
{"CAS":"25878-23-3","Substance Name":"D-Iditol","Molecular Formula":"C6H14O6","SMILES":"OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO","InChI":"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1","InChIKey":"FBPFZTCFMRRESA-ZXXMMSQZSA-N","Average Mass":182.172,"Monoisotopic Mass":182.07904}
{"CAS":"12038-63-0","Substance Name":"Rhenium sulfide (ReS2)","IUPAC Name":"Bis(sulfido)rhenium","Molecular Formula":"ReS2","SMILES":"S=[Re]=S","InChI":"InChI=1S/Re.2S","InChIKey":"USWJSZNKYVUTIE-UHFFFAOYSA-N","Average Mass":250.33,"Monoisotopic Mass":250.89989}
{"CAS":"NOCAS_40612","Substance Name":"SMCY"}
{"CAS":"101418-00-2","Substance Name":"Policresulen","IUPAC Name":"3,3'-[(4-Hydroxy-2-methyl-5-sulfo-1,3-phenylene)bis(methylene)]bis(6-hydroxy-4-methylbenzene-1-sulfonic acid)","Molecular Formula":"C23H24O12S3","SMILES":"CC1=CC(O)=C(C=C1CC1=CC(=C(O)C(CC2=CC(=C(O)C=C2C)S(O)(=O)=O)=C1C)S(O)(=O)=O)S(O)(=O)=O","InChI":"InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)","InChIKey":"ACZKMKGNTMOPBD-UHFFFAOYSA-N","Average Mass":588.61,"Monoisotopic Mass":588.04299}
{"CAS":"499-20-7","Substance Name":"Dhurrin","IUPAC Name":"(2S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile","Molecular Formula":"C14H17NO7","SMILES":"OC[C@H]1O[C@@H](O[C@H](C#N)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1","InChIKey":"NVLTYOJHPBMILU-YOVYLDAJSA-N","Average Mass":311.29,"Monoisotopic Mass":311.1005}
{"CAS":"NOCAS_1336719","Substance Name":"Carborane acid"}
{"CAS":"505-29-3","Substance Name":"1,4-Dithiane","IUPAC Name":"1,4-Dithiane","Molecular Formula":"C4H8S2","SMILES":"C1CSCCS1","InChI":"InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2","InChIKey":"LOZWAPSEEHRYPG-UHFFFAOYSA-N","Average Mass":120.23,"Monoisotopic Mass":120.00674}
{"CAS":"3100-04-7","Substance Name":"1-Methylcyclopropene","IUPAC Name":"1-Methylcycloprop-1-ene","Molecular Formula":"C4H6","SMILES":"CC1=CC1","InChI":"InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3","InChIKey":"SHDPRTQPPWIEJG-UHFFFAOYSA-N","Average Mass":54.092,"Monoisotopic Mass":54.04695}
{"CAS":"12035-98-2","Substance Name":"Vanadium oxide (VO)","IUPAC Name":"(Oxido)vanadium","Molecular Formula":"OV","SMILES":"O=[V]","InChI":"InChI=1S/O.V","InChIKey":"IBYSTTGVDIFUAY-UHFFFAOYSA-N","Average Mass":66.941,"Monoisotopic Mass":66.93887}
{"CAS":"16378-21-5","Substance Name":"3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-ethyl-2-methylpyrrolidine","IUPAC Name":"3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-ethyl-2-methylpyrrolidine","Molecular Formula":"C22H25N","SMILES":"CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12","InChI":"InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3","InChIKey":"NKJQZSDCCLDOQH-UHFFFAOYSA-N","Average Mass":303.449,"Monoisotopic Mass":303.1987}
{"CAS":"2241-90-9","Substance Name":"Cyclobuxine D","Molecular Formula":"C25H42N2O","SMILES":"[H][C@]1([C@H](C)NC)[C@H](O)C[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(=C)[C@]([H])(CC[C@@]44C[C@@]34CC[C@]12C)NC","InChI":"InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1","InChIKey":"BSNZFQANPMIOIU-WZBMPAQFSA-N","Average Mass":386.624,"Monoisotopic Mass":386.32971}
{"CAS":"64479-79-4","Substance Name":"4-Pyridylnicotinamide","IUPAC Name":"N-(Pyridin-4-yl)pyridine-3-carboxamide","Molecular Formula":"C11H9N3O","SMILES":"O=C(NC1=CC=NC=C1)C1=CN=CC=C1","InChI":"InChI=1S/C11H9N3O/c15-11(9-2-1-5-13-8-9)14-10-3-6-12-7-4-10/h1-8H,(H,12,14,15)","InChIKey":"HVLLFBPOFNSPRN-UHFFFAOYSA-N","Average Mass":199.213,"Monoisotopic Mass":199.07456}
{"CAS":"75-96-7","Substance Name":"Tribromoacetic acid","IUPAC Name":"Tribromoacetic acid","Molecular Formula":"C2HBr3O2","SMILES":"OC(=O)C(Br)(Br)Br","InChI":"InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)","InChIKey":"QIONYIKHPASLHO-UHFFFAOYSA-N","Average Mass":296.74,"Monoisotopic Mass":293.75267}
{"CAS":"11096-26-7","Substance Name":"Erythropoietin"}
{"CAS":"144980-29-0","Substance Name":"Repinotan","IUPAC Name":"2-[4-({[(2R)-3,4-Dihydro-2H-1-benzopyran-2-yl]methyl}amino)butyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione","Molecular Formula":"C21H24N2O4S","SMILES":"O=C1N(CCCCNC[C@H]2CCC3=CC=CC=C3O2)S(=O)(=O)C2=CC=CC=C12","InChI":"InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1","InChIKey":"YGYBFMRFXNDIPO-QGZVFWFLSA-N","Average Mass":400.49,"Monoisotopic Mass":400.14568}
{"CAS":"3865-10-9","Substance Name":"5-(3-Bromophenyl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione","IUPAC Name":"5-(3-Bromophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C12H11BrN2O3","SMILES":"CCC1(C(=O)NC(=O)NC1=O)C1=CC(Br)=CC=C1","InChI":"InChI=1S/C12H11BrN2O3/c1-2-12(7-4-3-5-8(13)6-7)9(16)14-11(18)15-10(12)17/h3-6H,2H2,1H3,(H2,14,15,16,17,18)","InChIKey":"DFTKCGKSDZVCTO-UHFFFAOYSA-N","Average Mass":311.135,"Monoisotopic Mass":309.9953}
{"CAS":"126-07-8","Substance Name":"Griseofulvin","IUPAC Name":"(1'S,6'R)-7-Chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[[1]benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione","Molecular Formula":"C17H17ClO6","SMILES":"COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC","InChI":"InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1","InChIKey":"DDUHZTYCFQRHIY-RBHXEPJQSA-N","Average Mass":352.77,"Monoisotopic Mass":352.07137}
{"CAS":"7787-59-9","Substance Name":"Bismuth oxychloride","IUPAC Name":"Chlorobismuthanone","Molecular Formula":"BiClO","SMILES":"Cl[Bi]=O","InChI":"InChI=1S/Bi.ClH.O/h;1H;/q+1;;/p-1","InChIKey":"GLQBXSIPUULYOG-UHFFFAOYSA-M","Average Mass":260.43,"Monoisotopic Mass":259.94417}
{"CAS":"7646-93-7","Substance Name":"Potassium bisulfate","IUPAC Name":"Potassium hydrogen sulfate","Molecular Formula":"HKO4S","SMILES":"[K+].OS([O-])(=O)=O","InChI":"InChI=1S/K.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1","InChIKey":"CHKVPAROMQMJNQ-UHFFFAOYSA-M","Average Mass":136.16,"Monoisotopic Mass":135.92326}
{"CAS":"491-74-7","Substance Name":"Iridin","IUPAC Name":"5-Hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C24H26O13","SMILES":"COC1=CC(=CC(O)=C1OC)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(O)=C2C1=O","InChI":"InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1","InChIKey":"LNQCUTNLHUQZLR-OZJWLQQPSA-N","Average Mass":522.459,"Monoisotopic Mass":522.13734}
{"CAS":"208265-92-3","Substance Name":"Pegfilgrastim"}
{"CAS":"2646-35-7","Substance Name":"7-O-Phosphonatohept-2-ulose","IUPAC Name":"7-O-Phosphonato-D-altro-hept-2-ulose","Molecular Formula":"C7H13O10P","SMILES":"[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO","InChI":"InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1","InChIKey":"JDTUMPKOJBQPKX-GBNDHIKLSA-L","Average Mass":288.146,"Monoisotopic Mass":288.02573}
{"CAS":"1309-33-7","Substance Name":"Ferric hydroxide","IUPAC Name":"Iron(3+) trihydroxide","Molecular Formula":"FeH3O3","SMILES":"O[Fe](O)O","InChI":"InChI=1S/Fe.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"MSNWSDPPULHLDL-UHFFFAOYSA-K","Average Mass":106.866,"Monoisotopic Mass":106.94316}
{"CAS":"1187594-09-7","Substance Name":"Baricitinib","IUPAC Name":"{1-(Ethanesulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile","Molecular Formula":"C16H17N7O2S","SMILES":"CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1","InChI":"InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)","InChIKey":"XUZMWHLSFXCVMG-UHFFFAOYSA-N","Average Mass":371.42,"Monoisotopic Mass":371.11644}
{"CAS":"271-58-9","Substance Name":"Anthranil","IUPAC Name":"2,1-Benzoxazole","Molecular Formula":"C7H5NO","SMILES":"O1C=C2C=CC=CC2=N1","InChI":"InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H","InChIKey":"FZKCAHQKNJXICB-UHFFFAOYSA-N","Average Mass":119.123,"Monoisotopic Mass":119.03711}
{"CAS":"3711-49-7","Substance Name":"Methane, trichloronitroso-","IUPAC Name":"Trichloro(nitroso)methane","Molecular Formula":"CCl3NO","SMILES":"ClC(Cl)(Cl)N=O","InChI":"InChI=1S/CCl3NO/c2-1(3,4)5-6","InChIKey":"WXWITNRAXGTELB-UHFFFAOYSA-N","Average Mass":148.37,"Monoisotopic Mass":146.90455}
{"CAS":"523-54-6","Substance Name":"Etymemazine","IUPAC Name":"3-(2-Ethyl-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine","Molecular Formula":"C20H26N2S","SMILES":"CCC1=CC2=C(SC3=C(C=CC=C3)N2CC(C)CN(C)C)C=C1","InChI":"InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3","InChIKey":"USKHCLAXJXCWMO-UHFFFAOYSA-N","Average Mass":326.5,"Monoisotopic Mass":326.18167}
{"CAS":"65995-62-2","Substance Name":"Gallagic acid","IUPAC Name":"2,2'-(2,3,7,8-Tetrahydroxy-5,10-dioxo-5,10-dihydro[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoic acid)","Molecular Formula":"C28H14O18","SMILES":"OC(=O)C1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(OC(=O)C1=C24)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(O)=O","InChI":"InChI=1S/C28H14O18/c29-5-1-3(25(39)40)7(17(33)15(5)31)9-13-11-12-14(28(44)46-23(11)21(37)19(9)35)10(20(36)22(38)24(12)45-27(13)43)8-4(26(41)42)2-6(30)16(32)18(8)34/h1-2,29-38H,(H,39,40)(H,41,42)","InChIKey":"ZASJRRFAYSNSHU-UHFFFAOYSA-N","Average Mass":638.402,"Monoisotopic Mass":638.01801}
{"CAS":"3771-19-5","Substance Name":"Nafenopin","IUPAC Name":"2-Methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid","Molecular Formula":"C20H22O3","SMILES":"CC(C)(OC1=CC=C(C=C1)C1CCCC2=C1C=CC=C2)C(O)=O","InChI":"InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)","InChIKey":"XJGBDJOMWKAZJS-UHFFFAOYSA-N","Average Mass":310.393,"Monoisotopic Mass":310.1569}
{"CAS":"13100-82-8","Substance Name":"3-Sulfoalanine","IUPAC Name":"3-Sulfoalanine","Molecular Formula":"C3H7NO5S","SMILES":"NC(CS(O)(=O)=O)C(O)=O","InChI":"InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)","InChIKey":"XVOYSCVBGLVSOL-UHFFFAOYSA-N","Average Mass":169.15,"Monoisotopic Mass":169.00449}
{"CAS":"48141-64-6","Substance Name":"Etafedrine","IUPAC Name":"(1R,2S)-2-[Ethyl(methyl)amino]-1-phenylpropan-1-ol","Molecular Formula":"C12H19NO","SMILES":"CCN(C)[C@@H](C)[C@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1","InChIKey":"IRVLBORJKFZWMI-JQWIXIFHSA-N","Average Mass":193.29,"Monoisotopic Mass":193.14666}
{"CAS":"83-94-3","Substance Name":"Tabernanthine","IUPAC Name":"13-Methoxyibogamine","Molecular Formula":"C20H26N2O","SMILES":"CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC1=C3NC2=C1C=CC(OC)=C2","InChI":"InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1","InChIKey":"UCIDWKVIQZIKEK-CFDPKNGZSA-N","Average Mass":310.441,"Monoisotopic Mass":310.20451}
{"CAS":"11046-99-4","Substance Name":"alpha-Crystallin from bovine eye lens"}
{"CAS":"138-91-0","Substance Name":"1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime","IUPAC Name":"N-{[4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}hydroxylamine","Molecular Formula":"C10H15NO","SMILES":"CC(=C)C1CCC(C=NO)=CC1","InChI":"InChI=1S/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,7,10,12H,1,4-6H2,2H3","InChIKey":"XCOJIVIDDFTHGB-UHFFFAOYSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"515814-01-4","Substance Name":"Voclosporin","Molecular Formula":"C63H111N11O12","SMILES":"CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C=C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C","InChI":"InChI=1/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/s2","InChIKey":"BICRTLVBTLFLRD-WAJVMZEINA-N","Average Mass":1214.646,"Monoisotopic Mass":1213.84137}
{"CAS":"56784-39-5","Substance Name":"Ozolinone","IUPAC Name":"(2Z)-[3-Methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetic acid","Molecular Formula":"C11H16N2O3S","SMILES":"CN1C(=O)C(S\\C1=C/C(O)=O)N1CCCCC1","InChI":"InChI=1/C11H16N2O3S/c1-12-8(7-9(14)15)17-11(10(12)16)13-5-3-2-4-6-13/h7,11H,2-6H2,1H3,(H,14,15)/b8-7-","InChIKey":"NQFBZYYUAFJYNS-FPLPWBNLSA-N","Average Mass":256.32,"Monoisotopic Mass":256.08816}
{"CAS":"5591-45-7","Substance Name":"Thiothixene","IUPAC Name":"N,N-Dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide","Molecular Formula":"C23H29N3O2S2","SMILES":"CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3C2=CCCN2CCN(C)CC2)C=C1","InChI":"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3","InChIKey":"GFBKORZTTCHDGY-UHFFFAOYSA-N","Average Mass":443.62,"Monoisotopic Mass":443.17012}
{"CAS":"4599-60-4","Substance Name":"Penimepicycline","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid--(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-{[4-(2-hydroxyethyl)pipera\nzin-1-yl]methyl}-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide (1/1)","Molecular Formula":"C45H56N6O14S","SMILES":"[H][C@@]1(NC(=O)COC2=CC=CC=C2)C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H].[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O","InChI":"InChI=1S/C29H38N4O9.C16H18N2O5S/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34;1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t16-,17-,22-,28+,29-;11-,12+,14-/m01/s1","InChIKey":"MEGKRPMNPGTIIG-VNYBMUHKSA-N","Average Mass":937.03,"Monoisotopic Mass":936.35752}
{"CAS":"1181-54-0","Substance Name":"Clomocycline","IUPAC Name":"(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C23H25ClN2O9","SMILES":"[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O","InChI":"InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1","InChIKey":"GJGDLRSSCNAKGL-KMVLDZISSA-N","Average Mass":508.91,"Monoisotopic Mass":508.12486}
{"CAS":"57726-65-5","Substance Name":"Nufenoxole","IUPAC Name":"2-[3-(5-Methyl-1,3,4-oxadiazol-2-yl)-3,3-diphenylpropyl]-2-azabicyclo[2.2.2]octane","Molecular Formula":"C25H29N3O","SMILES":"[H]C12CCC([H])(CC1)N(CCC(C1=NN=C(C)O1)(C1=CC=CC=C1)C1=CC=CC=C1)C2","InChI":"InChI=1S/C25H29N3O/c1-19-26-27-24(29-19)25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)16-17-28-18-20-12-14-23(28)15-13-20/h2-11,20,23H,12-18H2,1H3","InChIKey":"CVOCKGAVXLCEGM-UHFFFAOYSA-N","Average Mass":387.527,"Monoisotopic Mass":387.23106}
{"CAS":"NOCAS_1045781","Substance Name":"Difluorophosphate","Molecular Formula":"F2O2P","SMILES":"[O-]P(F)(F)=O","InChI":"InChI=1S/F2HO2P/c1-5(2,3)4/h(H,3,4)/p-1","InChIKey":"DGTVXEHQMSJRPE-UHFFFAOYSA-M","Average Mass":100.969,"Monoisotopic Mass":100.96095}
{"CAS":"6074-84-6","Substance Name":"Ethanol, tantalum(5+) salt","IUPAC Name":"Tantalum(5+) pentaethoxide","Molecular Formula":"C10H25O5Ta","SMILES":"[Ta+5].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-]","InChI":"InChI=1S/5C2H5O.Ta/c5*1-2-3;/h5*2H2,1H3;/q5*-1;+5","InChIKey":"HSXKFDGTKKAEHL-UHFFFAOYSA-N","Average Mass":406.253,"Monoisotopic Mass":406.1182}
{"CAS":"13256-07-0","Substance Name":"N-Amyl-N-methylnitrosamine","IUPAC Name":"N-Methyl-N-pentylnitrous amide","Molecular Formula":"C6H14N2O","SMILES":"CCCCCN(C)N=O","InChI":"InChI=1S/C6H14N2O/c1-3-4-5-6-8(2)7-9/h3-6H2,1-2H3","InChIKey":"KSFCDINBDBFFSI-UHFFFAOYSA-N","Average Mass":130.191,"Monoisotopic Mass":130.11061}
{"CAS":"57-83-0","Substance Name":"Progesterone","IUPAC Name":"Pregn-4-ene-3,20-dione","Molecular Formula":"C21H30O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"RJKFOVLPORLFTN-LEKSSAKUSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"7803-49-8","Substance Name":"Hydroxylamine","IUPAC Name":"Hydroxylamine","Molecular Formula":"H3NO","SMILES":"NO","InChI":"InChI=1S/H3NO/c1-2/h2H,1H2","InChIKey":"AVXURJPOCDRRFD-UHFFFAOYSA-N","Average Mass":33.03,"Monoisotopic Mass":33.02146}
{"CAS":"7200-26-2","Substance Name":"2,2-Dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)oxirane","IUPAC Name":"2,2-Dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane","Molecular Formula":"C30H50O","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC1OC1(C)C","InChI":"InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+","InChIKey":"QYIMSPSDBYKPPY-BANQPHDMSA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"82-66-6","Substance Name":"Diphacinone","IUPAC Name":"2-(Diphenylacetyl)-1H-indene-1,3(2H)-dione","Molecular Formula":"C23H16O3","SMILES":"O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H","InChIKey":"JYGLAHSAISAEAL-UHFFFAOYSA-N","Average Mass":340.378,"Monoisotopic Mass":340.10994}
{"CAS":"1354631-79-0","Substance Name":"1-(1-benzofuran-6-yl)-N-methylpropan-2-amine","IUPAC Name":"1-(1-Benzofuran-6-yl)-N-methylpropan-2-amine","Molecular Formula":"C12H15NO","SMILES":"CNC(C)CC1=CC=C2C=COC2=C1","InChI":"InChI=1/C12H15NO/c1-9(13-2)7-10-3-4-11-5-6-14-12(11)8-10/h3-6,8-9,13H,7H2,1-2H3","InChIKey":"QLAAURQYEAEHBO-UHFFFAOYSA-N","Average Mass":189.258,"Monoisotopic Mass":189.11536}
{"CAS":"502-55-6","Substance Name":"Diethyl dithiobis(thionoformate)","IUPAC Name":"1,1'-[Disulfanediylbis(carbonothioyloxy)]diethane","Molecular Formula":"C6H10O2S4","SMILES":"CCOC(=S)SSC(=S)OCC","InChI":"InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3","InChIKey":"FVIGODVHAVLZOO-UHFFFAOYSA-N","Average Mass":242.38,"Monoisotopic Mass":241.95636}
{"CAS":"7773-03-7","Substance Name":"Sulfurous acid, potassium salt (1:1)","IUPAC Name":"Potassium hydrogen sulfite","Molecular Formula":"HKO3S","SMILES":"[K+].OS([O-])=O","InChI":"InChI=1S/K.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1","InChIKey":"DJEHXEMURTVAOE-UHFFFAOYSA-M","Average Mass":120.16,"Monoisotopic Mass":119.92835}
{"CAS":"73-49-4","Substance Name":"Quinethazone","IUPAC Name":"7-Chloro-2-ethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide","Molecular Formula":"C10H12ClN3O3S","SMILES":"CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O","InChI":"InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)","InChIKey":"AGMMTXLNIQSRCG-UHFFFAOYSA-N","Average Mass":289.73,"Monoisotopic Mass":289.02879}
{"CAS":"3788-16-7","Substance Name":"Cimemoxin [INN:DCF]","IUPAC Name":"(Cyclohexylmethyl)hydrazine","Molecular Formula":"C7H16N2","SMILES":"NNCC1CCCCC1","InChI":"InChI=1S/C7H16N2/c8-9-6-7-4-2-1-3-5-7/h7,9H,1-6,8H2","InChIKey":"BDHMBGHSWFWYSP-UHFFFAOYSA-N","Average Mass":128.219,"Monoisotopic Mass":128.13135}
{"CAS":"520-43-4","Substance Name":"Sparassol","Molecular Formula":"C10H12O4","SMILES":"COC(=O)C1=C(C)C=C(OC)C=C1O","InChI":"InChI=1S/C10H12O4/c1-6-4-7(13-2)5-8(11)9(6)10(12)14-3/h4-5,11H,1-3H3","InChIKey":"PFVPJOAAHSOENR-UHFFFAOYSA-N","Average Mass":196.202,"Monoisotopic Mass":196.07356}
{"CAS":"15656-28-7","Substance Name":"Bis(pyridine)iodonium tetrafluoroborate","IUPAC Name":"Iodonium tetrafluoridoborate(1-)--pyridine (1/1/2)","Molecular Formula":"C10H12BF4IN2","SMILES":"[IH2+].F[B-](F)(F)F.C1=CC=NC=C1.C1=CC=NC=C1","InChI":"InChI=1S/2C5H5N.BF4.H2I/c2*1-2-4-6-5-3-1;2-1(3,4)5;/h2*1-5H;;1H2/q;;-1;+1","InChIKey":"WVXJCTSZJWIBQT-UHFFFAOYSA-N","Average Mass":373.93,"Monoisotopic Mass":374.00744}
{"CAS":"92692-39-2","Substance Name":"Amorphadiene","IUPAC Name":"(1R,4R,4aS,8aR)-4,7-Dimethyl-1-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene","Molecular Formula":"C15H24","SMILES":"C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(C)=C","InChI":"InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1","InChIKey":"HMTAHNDPLDKYJT-CBBWQLFWSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"4756-05-2","Substance Name":"Propanethial","IUPAC Name":"Propanethial","Molecular Formula":"C3H6S","SMILES":"CCC=S","InChI":"InChI=1S/C3H6S/c1-2-3-4/h3H,2H2,1H3","InChIKey":"UXBLKIPIXRLLBH-UHFFFAOYSA-N","Average Mass":74.14,"Monoisotopic Mass":74.01902}
{"CAS":"25233-30-1","Substance Name":"Polyaniline"}
{"CAS":"1062368-24-4","Substance Name":"4-[6-[4-(1-Piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline","IUPAC Name":"4-{6-[4-(Piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline","Molecular Formula":"C25H22N6","SMILES":"C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC2=CC=CC=C12","InChI":"InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2","InChIKey":"CDOVNWNANFFLFJ-UHFFFAOYSA-N","Average Mass":406.493,"Monoisotopic Mass":406.19059}
{"CAS":"943001-56-7","Substance Name":"Tigilanol tiglate","Molecular Formula":"C30H42O10","SMILES":"[H][C@@]12C=C(C)C(=O)[C@@]1(O)[C@H](O)[C@@]1(CO)O[C@H]1[C@@]1([H])[C@@H]3C(C)(C)[C@]3(OC(=O)[C@@H](C)CC)[C@H](OC(=O)C(\\C)=C\\C)[C@@H](C)[C@]21O","InChI":"InChI=1S/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3/b13-9+/t14-,16+,17-,18+,19+,21+,22-,25+,27-,28-,29+,30+/m0/s1","InChIKey":"YLQZMOUMDYVSQR-FOWZUWBHSA-N","Average Mass":562.656,"Monoisotopic Mass":562.2778}
{"CAS":"10210-99-8","Substance Name":"Hernandaline","Molecular Formula":"C29H31NO7","SMILES":"[H][C@]12CC3=C(C=C(OC)C(OC4=C(C=O)C=C(OC)C(OC)=C4)=C3)C3=C1C(CCN2C)=CC(OC)=C3OC","InChI":"InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1","InChIKey":"HLUNBGMOGGEWFX-FQEVSTJZSA-N","Average Mass":505.567,"Monoisotopic Mass":505.21005}
{"CAS":"833-48-7","Substance Name":"Dibenzosuberane","IUPAC Name":"10,11-Dihydro-5H-dibenzo[a,d][7]annulene","Molecular Formula":"C15H14","SMILES":"C1CC2=CC=CC=C2CC2=CC=CC=C12","InChI":"InChI=1S/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H2","InChIKey":"PJQCANLCUDUPRF-UHFFFAOYSA-N","Average Mass":194.277,"Monoisotopic Mass":194.10955}
{"CAS":"3402-98-0","Substance Name":"Iduronic acid","IUPAC Name":"D-Iduronic acid","Molecular Formula":"C6H10O7","SMILES":"O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O","InChI":"InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1","InChIKey":"IAJILQKETJEXLJ-LECHCGJUSA-N","Average Mass":194.139,"Monoisotopic Mass":194.04265}
{"CAS":"51-06-9","Substance Name":"Procainamide","IUPAC Name":"4-Amino-N-[2-(diethylamino)ethyl]benzamide","Molecular Formula":"C13H21N3O","SMILES":"CCN(CC)CCNC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)","InChIKey":"REQCZEXYDRLIBE-UHFFFAOYSA-N","Average Mass":235.331,"Monoisotopic Mass":235.16846}
{"CAS":"2477-73-8","Substance Name":"(6alpha)-17-(Acetyloxy)-6-chloropregn-4-ene-3,20-dione","IUPAC Name":"6alpha-Chloro-3,20-dioxopregn-4-en-17-yl acetate","Molecular Formula":"C23H31ClO4","SMILES":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1","InChIKey":"DCVGANSDLNPXGO-WXLIAARGSA-N","Average Mass":406.95,"Monoisotopic Mass":406.19109}
{"CAS":"509-56-8","Substance Name":"Methyldihydromorphine [INN:DCF]","IUPAC Name":"6beta,17-Dimethyl-5alpha-4,5-epoxymorphinan-3,6alpha-diol","Molecular Formula":"C18H23NO3","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2CC[C@]4(C)O)=C35","InChI":"InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3/t11-,12+,16-,17-,18-/m0/s1","InChIKey":"NBKVWIJQJMEQLE-NGTWOADLSA-N","Average Mass":301.386,"Monoisotopic Mass":301.16779}
{"CAS":"53-06-5","Substance Name":"Cortisone","IUPAC Name":"17,21-Dihydroxypregn-4-ene-3,11,20-trione","Molecular Formula":"C21H28O5","SMILES":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1","InChIKey":"MFYSYFVPBJMHGN-ZPOLXVRWSA-N","Average Mass":360.45,"Monoisotopic Mass":360.19367}
{"CAS":"91490-65-2","Substance Name":"(17alpha)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl sulfamate","Molecular Formula":"C20H25NO4S","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(N)(=O)=O)=C4)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C20H25NO4S/c1-3-20(22)11-9-18-17-6-4-13-12-14(25-26(21,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,22H,4,6,8-11H2,2H3,(H2,21,23,24)/t16-,17-,18+,19+,20+/m1/s1","InChIKey":"FIILGZCJKYBWGS-SLHNCBLASA-N","Average Mass":375.48,"Monoisotopic Mass":375.15043}
{"CAS":"71675-85-9","Substance Name":"Amisulpride","IUPAC Name":"4-Amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide","Molecular Formula":"C17H27N3O4S","SMILES":"CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC","InChI":"InChI=1/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)","InChIKey":"NTJOBXMMWNYJFB-UHFFFAOYSA-N","Average Mass":369.48,"Monoisotopic Mass":369.17223}
{"CAS":"179474-81-8","Substance Name":"Prucalopride","IUPAC Name":"4-Amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide","Molecular Formula":"C18H26ClN3O3","SMILES":"COCCCN1CCC(CC1)NC(=O)C1=CC(Cl)=C(N)C2=C1OCC2","InChI":"InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)","InChIKey":"ZPMNHBXQOOVQJL-UHFFFAOYSA-N","Average Mass":367.87,"Monoisotopic Mass":367.16627}
{"CAS":"59721-28-7","Substance Name":"Camostat","IUPAC Name":"4-{2-[2-(Dimethylamino)-2-oxoethoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate","Molecular Formula":"C20H22N4O5","SMILES":"CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1","InChI":"InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)","InChIKey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","Average Mass":398.419,"Monoisotopic Mass":398.15902}
{"CAS":"775351-65-0","Substance Name":"Imeglimin","IUPAC Name":"(6R)-N~2~,N~2~,6-Trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine","Molecular Formula":"C6H13N5","SMILES":"C[C@@H]1N=C(N)NC(=N1)N(C)C","InChI":"InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1","InChIKey":"GFICWFZTBXUVIG-SCSAIBSYSA-N","Average Mass":155.205,"Monoisotopic Mass":155.1171}
{"CAS":"12650-69-0","Substance Name":"Mupirocin","IUPAC Name":"9-({(2E)-4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)oxan-2-yl]-3-methylbut-2-enoyl}oxy)nonanoic acid (non-preferred name)","Molecular Formula":"C26H44O9","SMILES":"[H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\\C(C)=C\\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O","InChI":"InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1","InChIKey":"MINDHVHHQZYEEK-HBBNESRFSA-N","Average Mass":500.629,"Monoisotopic Mass":500.29853}
{"CAS":"5141-20-8","Substance Name":"FD&C Green No. 2","IUPAC Name":"Disodium 3-[(ethyl{(1Z,4Z)-4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-sulfonatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate","Molecular Formula":"C37H34N2Na2O9S3","SMILES":"[Na+].[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O","InChI":"InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2","InChIKey":"DGOBMKYRQHEFGQ-UHFFFAOYSA-L","Average Mass":792.84,"Monoisotopic Mass":792.12218}
{"CAS":"503-38-8","Substance Name":"Carbonochloridic acid, trichloromethyl ester","IUPAC Name":"Trichloromethyl carbonochloridate","Molecular Formula":"C2Cl4O2","SMILES":"ClC(=O)OC(Cl)(Cl)Cl","InChI":"InChI=1S/C2Cl4O2/c3-1(7)8-2(4,5)6","InChIKey":"HCUYBXPSSCRKRF-UHFFFAOYSA-N","Average Mass":197.82,"Monoisotopic Mass":195.86524}
{"CAS":"107290-05-1","Substance Name":"Auranthine","IUPAC Name":"6,7,7a,8-Tetrahydroquinazolino[3',2':1,6]pyrido[2,3-b][1,4]benzodiazepine-9,16-dione","Molecular Formula":"C19H14N4O2","SMILES":"O=C1N2C(CCC3NC(=O)C4=CC=CC=C4N=C23)=NC2=CC=CC=C12","InChI":"InChI=1/C19H14N4O2/c24-18-11-5-1-3-7-13(11)21-17-15(22-18)9-10-16-20-14-8-4-2-6-12(14)19(25)23(16)17/h1-8,15H,9-10H2,(H,22,24)","InChIKey":"QSYOIPMDADNFRO-UHFFFAOYSA-N","Average Mass":330.347,"Monoisotopic Mass":330.11168}
{"CAS":"21646-00-4","Substance Name":"N-Acetyl-α-D-neuraminic acid","IUPAC Name":"5-Acetamido-3,5-dideoxy-alpha-D-galacto-non-2-ulopyranosonic acid","Molecular Formula":"C11H19NO9","SMILES":"CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O","InChI":"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1","InChIKey":"SQVRNKJHWKZAKO-YRMXFSIDSA-N","Average Mass":309.271,"Monoisotopic Mass":309.10598}
{"CAS":"13465-59-3","Substance Name":"Scandium bromide (ScBr3)","IUPAC Name":"Scandium tribromide","Molecular Formula":"Br3Sc","SMILES":"Br[Sc](Br)Br","InChI":"InChI=1S/3BrH.Sc/h3*1H;/q;;;+3/p-3","InChIKey":"APPHYFNIXVIIJR-UHFFFAOYSA-K","Average Mass":284.668,"Monoisotopic Mass":281.71092}
{"CAS":"23155-02-4","Substance Name":"Fosfomycin","IUPAC Name":"[(2R,3S)-3-Methyloxiran-2-yl]phosphonic acid","Molecular Formula":"C3H7O4P","SMILES":"C[C@@H]1O[C@@H]1P(O)(O)=O","InChI":"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1","InChIKey":"YMDXZJFXQJVXBF-STHAYSLISA-N","Average Mass":138.059,"Monoisotopic Mass":138.0082}
{"CAS":"106372-55-8","Substance Name":"Aspartame acesulfame","IUPAC Name":"Methyl L-alpha-aspartyl-L-phenylalaninate--6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione (1/1)","Molecular Formula":"C18H23N3O9S","SMILES":"CC1=CC(=O)NS(=O)(=O)O1.COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O","InChI":"InChI=1S/C14H18N2O5.C4H5NO4S/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;1-3-2-4(6)5-10(7,8)9-3/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);2H,1H3,(H,5,6)/t10-,11-;/m0./s1","InChIKey":"KVHQNWGLVVERFR-ACMTZBLWSA-N","Average Mass":457.45,"Monoisotopic Mass":457.1155}
{"CAS":"3572-74-5","Substance Name":"Moxastine","IUPAC Name":"2-(1,1-Diphenylethoxy)-N,N-dimethylethan-1-amine","Molecular Formula":"C18H23NO","SMILES":"CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H23NO/c1-18(20-15-14-19(2)3,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3","InChIKey":"BBIMHFSPNXQFAH-UHFFFAOYSA-N","Average Mass":269.388,"Monoisotopic Mass":269.17796}
{"CAS":"6192-97-8","Substance Name":"(-)-N,alpha-Dimethylcyclohexaneethylamine","Molecular Formula":"C10H21N","SMILES":"CN[C@@H](C)CC1CCCCC1","InChI":"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/t9-/m0/s1","InChIKey":"JCRIVQIOJSSCQD-VIFPVBQESA-N","Average Mass":155.285,"Monoisotopic Mass":155.1674}
{"CAS":"87110-47-2","Substance Name":"Ecdysone 22-phosphate phosphatase"}
{"CAS":"97642-74-5","Substance Name":"Clomifenoxide","IUPAC Name":"2-[4-(2-Chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethan-1-amine N-oxide","Molecular Formula":"C26H28ClNO2","SMILES":"CC[N+]([O-])(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H28ClNO2/c1-3-28(29,4-2)19-20-30-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3","InChIKey":"PGHWCZITRQNIPM-UHFFFAOYSA-N","Average Mass":421.97,"Monoisotopic Mass":421.18086}
{"CAS":"475115-35-6","Substance Name":"3-Cyclohexyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide","Molecular Formula":"C40H46N4O6","SMILES":"[H]C(CCCCN)(NC(=O)C([H])(CC1CCCCC1)NC(=O)OCC1C2=CC=CC=C2C2=C1C=CC=C2)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1","InChI":"InChI=1S/C40H46N4O6/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48)/t34-,35-/m0/s1","InChIKey":"IKNOZZKXIDSTRN-PXLJZGITSA-N","Average Mass":678.83,"Monoisotopic Mass":678.34173}
{"CAS":"53-16-7","Substance Name":"Estrone","IUPAC Name":"3-Hydroxyestra-1,3,5(10)-trien-17-one","Molecular Formula":"C18H22O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1","InChIKey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","Average Mass":270.372,"Monoisotopic Mass":270.16198}
{"CAS":"54369-12-9","Substance Name":"Dinoxanthin","Molecular Formula":"C42H58O5","SMILES":"[H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C","InChI":"InChI=1/C42H58O5/c1-30(18-14-20-32(3)22-23-37-38(6,7)28-36(46-34(5)43)29-40(37,10)45)16-12-13-17-31(2)19-15-21-33(4)24-25-42-39(8,9)26-35(44)27-41(42,11)47-42/h12-22,24-25,35-36,44-45H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,25-24+,30-16+,31-17+,32-20+,33-21+/t23?,35-,36-,40+,41+,42-/s2","InChIKey":"PVNVIBOWBAPFOE-OSDIBRFENA-N","Average Mass":642.921,"Monoisotopic Mass":642.42842}
{"CAS":"13463-28-0","Substance Name":"Eriocitrin","IUPAC Name":"(2S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C27H32O15","SMILES":"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/s2","InChIKey":"OMQADRGFMLGFJF-WINAAOQBNA-N","Average Mass":596.538,"Monoisotopic Mass":596.17412}
{"CAS":"1486-28-8","Substance Name":"Methyldiphenylphosphine","IUPAC Name":"Methyl(diphenyl)phosphane","Molecular Formula":"C13H13P","SMILES":"CP(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C13H13P/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3","InChIKey":"UJNZOIKQAUQOCN-UHFFFAOYSA-N","Average Mass":200.221,"Monoisotopic Mass":200.07549}
{"CAS":"599-79-1","Substance Name":"Sulfasalazine","IUPAC Name":"2-Hydroxy-5-({4-[(pyridin-2-yl)sulfamoyl]phenyl}diazenyl)benzoic acid","Molecular Formula":"C18H14N4O5S","SMILES":"OC(=O)C1=CC(=CC=C1O)N=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1","InChI":"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)","InChIKey":"NCEXYHBECQHGNR-UHFFFAOYSA-N","Average Mass":398.39,"Monoisotopic Mass":398.06849}
{"CAS":"1254944-66-5","Substance Name":"SR-8278","IUPAC Name":"Ethyl 2-[5-(methylsulfanyl)thiophene-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate","Molecular Formula":"C18H19NO3S2","SMILES":"CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C1=CC=C(SC)S1","InChI":"InChI=1/C18H19NO3S2/c1-3-22-18(21)14-10-12-6-4-5-7-13(12)11-19(14)17(20)15-8-9-16(23-2)24-15/h4-9,14H,3,10-11H2,1-2H3","InChIKey":"UIEBLUZPSFAFOC-UHFFFAOYSA-N","Average Mass":361.47,"Monoisotopic Mass":361.08064}
{"CAS":"60576-13-8","Substance Name":"Piketoprofen","Molecular Formula":"C22H20N2O2","SMILES":"[H]N(C(=O)C([H])(C1=C([H])C(=C([H])C([H])=C1[H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C1=NC([H])=C([H])C(=C1[H])C([H])([H])[H]","InChI":"InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)","InChIKey":"ASFKKFRSMGBFRO-UHFFFAOYSA-N","Average Mass":344.414,"Monoisotopic Mass":344.15248}
{"CAS":"132810-10-7","Substance Name":"Blonanserin","IUPAC Name":"2-(4-Ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine","Molecular Formula":"C23H30FN3","SMILES":"CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3","InChIKey":"XVGOZDAJGBALKS-UHFFFAOYSA-N","Average Mass":367.512,"Monoisotopic Mass":367.24238}
{"CAS":"81-63-0","Substance Name":"9,10-Anthracenedione, 1,4-diamino-2,3-dihydro-","IUPAC Name":"1,4-Diamino-2,3-dihydroanthracene-9,10-dione","Molecular Formula":"C14H12N2O2","SMILES":"NC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(N)CC1","InChI":"InChI=1S/C14H12N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4H,5-6,15-16H2","InChIKey":"SSGALQHXKMAJTL-UHFFFAOYSA-N","Average Mass":240.262,"Monoisotopic Mass":240.08988}
{"CAS":"54063-57-9","Substance Name":"Suxethonium chloride","IUPAC Name":"N,N'-[(1,4-Dioxobutane-1,4-diyl)bis(oxyethane-2,1-diyl)]bis(N,N-dimethylethan-1-aminium) dichloride","Molecular Formula":"C16H34Cl2N2O4","SMILES":"[Cl-].[Cl-].CC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC","InChI":"InChI=1S/C16H34N2O4.2ClH/c1-7-17(3,4)11-13-21-15(19)9-10-16(20)22-14-12-18(5,6)8-2;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2","InChIKey":"BHCKTCGQZMCGAB-UHFFFAOYSA-L","Average Mass":389.36,"Monoisotopic Mass":388.18956}
{"CAS":"20183-47-5","Substance Name":"Tenuifolin","Molecular Formula":"C36H56O12","SMILES":"[H][C@@]1(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43CO)C(O)=O)[C@]2(C)C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34-,35-,36-/m0/s1","InChIKey":"DBJLNNAUDGIUAE-YGIRLYIESA-N","Average Mass":680.832,"Monoisotopic Mass":680.37718}
{"CAS":"3761-58-8","Substance Name":"Candicine","IUPAC Name":"2-(4-Hydroxyphenyl)-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C11H18NO","SMILES":"C[N+](C)(C)CCC1=CC=C(O)C=C1","InChI":"InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1","InChIKey":"PTOJXIKSKSASRB-UHFFFAOYSA-O","Average Mass":180.27,"Monoisotopic Mass":180.13829}
{"CAS":"8001-30-7","Substance Name":"Corn oil"}
{"CAS":"3485-66-3","Substance Name":"N5-Methyl-L-ornithine","IUPAC Name":"N~5~-Methyl-L-ornithine","Molecular Formula":"C6H14N2O2","SMILES":"CNCCC[C@H](N)C(O)=O","InChI":"InChI=1S/C6H14N2O2/c1-8-4-2-3-5(7)6(9)10/h5,8H,2-4,7H2,1H3,(H,9,10)/t5-/m0/s1","InChIKey":"HZVXTZMGAFEVFQ-YFKPBYRVSA-N","Average Mass":146.19,"Monoisotopic Mass":146.10553}
{"CAS":"1203490-23-6","Substance Name":"Ralaniten","IUPAC Name":"(2R)-3-[4-(2-{4-[(2S)-3-Chloro-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]propane-1,2-diol","Molecular Formula":"C21H27ClO5","SMILES":"CC(C)(C1=CC=C(OC[C@H](O)CO)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1","InChI":"InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3/t17-,18-/m1/s1","InChIKey":"HDTYUHNZRYZEEB-QZTJIDSGSA-N","Average Mass":394.89,"Monoisotopic Mass":394.1547}
{"CAS":"1353552-97-2","Substance Name":"Poseltinib","IUPAC Name":"N-[3-({2-[4-(4-Methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide","Molecular Formula":"C26H26N6O3","SMILES":"CN1CCN(CC1)C1=CC=C(NC2=NC(OC3=CC=CC(NC(=O)C=C)=C3)=C3OC=CC3=N2)C=C1","InChI":"InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)","InChIKey":"LZMJNVRJMFMYQS-UHFFFAOYSA-N","Average Mass":470.533,"Monoisotopic Mass":470.20664}
{"CAS":"105-57-7","Substance Name":"Acetal","IUPAC Name":"1,1-Diethoxyethane","Molecular Formula":"C6H14O2","SMILES":"CCOC(C)OCC","InChI":"InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3","InChIKey":"DHKHKXVYLBGOIT-UHFFFAOYSA-N","Average Mass":118.176,"Monoisotopic Mass":118.09938}
{"CAS":"5949-44-0","Substance Name":"Testosterone undecylate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl undecanoate","Molecular Formula":"C30H48O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1","InChIKey":"UDSFVOAUHKGBEK-CNQKSJKFSA-N","Average Mass":456.711,"Monoisotopic Mass":456.36034}
{"CAS":"15402-84-3","Substance Name":"1-(2-Methoxyphenyl)propan-2-amine","IUPAC Name":"1-(2-Methoxyphenyl)propan-2-amine","Molecular Formula":"C10H15NO","SMILES":"COC1=CC=CC=C1CC(C)N","InChI":"InChI=1/C10H15NO/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6,8H,7,11H2,1-2H3","InChIKey":"VBAHFEPKESUPDE-UHFFFAOYSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"7423-31-6","Substance Name":"Stains-all","IUPAC Name":"1-Ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium bromide","Molecular Formula":"C30H27BrN2S2","SMILES":"[Br-].CCN1C(SC2=C1C1=C(C=CC=C1)C=C2)=CC(C)=CC1=[N+](CC)C2=C(S1)C=CC1=C2C=CC=C1","InChI":"InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1","InChIKey":"MPBRYMWMMKKRGC-UHFFFAOYSA-M","Average Mass":559.58,"Monoisotopic Mass":558.0799}
{"CAS":"82003-75-6","Substance Name":"Acrylfentanyl","Molecular Formula":"C22H26N2O","SMILES":"C=CC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C22H26N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h2-12,21H,1,13-18H2","InChIKey":"RFQNLMWUIJJEQF-UHFFFAOYSA-N","Average Mass":334.463,"Monoisotopic Mass":334.20451}
{"CAS":"67287-95-0","Substance Name":"SKF 83959 hydrobromide","IUPAC Name":"6-Chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol--hydrogen bromide (1/1)","Molecular Formula":"C18H21BrClNO2","SMILES":"Br.CN1CCC2=C(C=C(O)C(O)=C2Cl)C(C1)C1=CC(C)=CC=C1","InChI":"InChI=1/C18H20ClNO2.BrH/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19;/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3;1H","InChIKey":"FHYWNBUFNGHNCP-UHFFFAOYSA-N","Average Mass":398.73,"Monoisotopic Mass":397.04442}
{"CAS":"146-17-8","Substance Name":"Riboflavin phosphate","IUPAC Name":"1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol","Molecular Formula":"C17H21N4O9P","SMILES":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2","InChI":"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1","InChIKey":"FVTCRASFADXXNN-SCRDCRAPSA-N","Average Mass":456.348,"Monoisotopic Mass":456.10462}
{"CAS":"506-61-6","Substance Name":"Potassium silver cyanide","IUPAC Name":"Potassium silver(1+) cyanide (1/1/2)","Molecular Formula":"C2AgKN2","SMILES":"[K+].[Ag+].[C-]#N.[C-]#N","InChI":"InChI=1S/2CN.Ag.K/c2*1-2;;/q2*-1;2*+1","InChIKey":"HKSGQTYSSZOJOA-UHFFFAOYSA-N","Average Mass":199.003,"Monoisotopic Mass":197.87494}
{"CAS":"2161-86-6","Substance Name":"2,4-Diacetylphloroglucinol","IUPAC Name":"1,1'-(2,4,6-Trihydroxy-1,3-phenylene)di(ethan-1-one)","Molecular Formula":"C10H10O5","SMILES":"CC(=O)C1=C(O)C(C(C)=O)=C(O)C=C1O","InChI":"InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3","InChIKey":"PIFFQYJYNWXNGE-UHFFFAOYSA-N","Average Mass":210.185,"Monoisotopic Mass":210.05282}
{"CAS":"14797-55-8","Substance Name":"Nitrate","IUPAC Name":"Nitrate","Molecular Formula":"NO3","SMILES":"[O-][N+]([O-])=O","InChI":"InChI=1S/NO3/c2-1(3)4/q-1","InChIKey":"NHNBFGGVMKEFGY-UHFFFAOYSA-N","Average Mass":62.005,"Monoisotopic Mass":61.98837}
{"CAS":"103-26-4","Substance Name":"Methyl cinnamate","IUPAC Name":"Methyl 3-phenylprop-2-enoate","Molecular Formula":"C10H10O2","SMILES":"COC(=O)C=CC1=CC=CC=C1","InChI":"InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3","InChIKey":"CCRCUPLGCSFEDV-UHFFFAOYSA-N","Average Mass":162.188,"Monoisotopic Mass":162.06808}
{"CAS":"124-25-4","Substance Name":"Myristyl aldehyde","IUPAC Name":"Tetradecanal","Molecular Formula":"C14H28O","SMILES":"CCCCCCCCCCCCCC=O","InChI":"InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3","InChIKey":"UHUFTBALEZWWIH-UHFFFAOYSA-N","Average Mass":212.377,"Monoisotopic Mass":212.21402}
{"CAS":"239110-15-7","Substance Name":"Fluopicolide","IUPAC Name":"2,6-Dichloro-N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}benzamide","Molecular Formula":"C14H8Cl3F3N2O","SMILES":"FC(F)(F)C1=CN=C(CNC(=O)C2=C(Cl)C=CC=C2Cl)C(Cl)=C1","InChI":"InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)","InChIKey":"GBOYJIHYACSLGN-UHFFFAOYSA-N","Average Mass":383.58,"Monoisotopic Mass":381.96543}
{"CAS":"12126-59-9","Substance Name":"Estrogens, conjugated"}
{"CAS":"75-72-9","Substance Name":"Chlorotrifluoromethane","IUPAC Name":"Chloro(trifluoro)methane","Molecular Formula":"CClF3","SMILES":"FC(F)(F)Cl","InChI":"InChI=1S/CClF3/c2-1(3,4)5","InChIKey":"AFYPFACVUDMOHA-UHFFFAOYSA-N","Average Mass":104.46,"Monoisotopic Mass":103.96406}
{"CAS":"87556-66-9","Substance Name":"Cloticasone","IUPAC Name":"S-(Chloromethyl) (8xi)-6alpha,9-difluoro-11beta,17alpha-dihydroxy-16alpha-methyl-3-oxoandrosta-1,4-diene-17beta-carbothioate","Molecular Formula":"C22H27ClF2O4S","SMILES":"C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCCl","InChI":"InChI=1S/C22H27ClF2O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14?,16+,17+,19+,20+,21+,22+/m1/s1","InChIKey":"ANLWAEZHUOEOTI-AZYZPMHWSA-N","Average Mass":460.96,"Monoisotopic Mass":460.12867}
{"CAS":"NOCAS_1337094","Substance Name":"Dichlorotrifluoro‐lambda5‐phosphane","Molecular Formula":"Cl2F3P","SMILES":"FP(F)(F)(Cl)Cl","InChI":"InChI=1S/Cl2F3P/c1-6(2,3,4)5","InChIKey":"PYMHWNZNAIBFHU-UHFFFAOYSA-N","Average Mass":158.87,"Monoisotopic Mass":157.90668}
{"CAS":"2119-75-7","Substance Name":"Fluperolone acetate","IUPAC Name":"(2S)-1-[(1R,3aS,3bS,9aS,9bR,10S,11aS)-9b-Fluoro-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-oxopropan-2-yl acetate (non-preferr\ned name)","Molecular Formula":"C24H31FO6","SMILES":"[H][C@@]12CC[C@](O)(C(=O)[C@H](C)OC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1","InChIKey":"HHPZZKDXAFJLOH-QZIXMDIESA-N","Average Mass":434.504,"Monoisotopic Mass":434.21047}
{"CAS":"NOCAS_1027467","Substance Name":"(6aR,10aR)-3-(1-Hexylcyclopentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol","Molecular Formula":"C27H40O2","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C1(CCCCCC)CCCC1","InChI":"InChI=1S/C27H40O2/c1-5-6-7-8-13-27(14-9-10-15-27)20-17-23(28)25-21-16-19(2)11-12-22(21)26(3,4)29-24(25)18-20/h11,17-18,21-22,28H,5-10,12-16H2,1-4H3/t21-,22-/m1/s1","InChIKey":"FONCHEGPDSYFCG-FGZHOGPDSA-N","Average Mass":396.615,"Monoisotopic Mass":396.30283}
{"CAS":"917-23-7","Substance Name":"21H,23H-Porphine, 5,10,15,20-tetraphenyl-","IUPAC Name":"5,10,15,20-Tetraphenylporphyrin","Molecular Formula":"C44H30N4","SMILES":"N1C2=CC=C1\\C(=C1\\C=CC(=N1)\\C(=C1/N\\C(\\C=C1)=C(/C1=N/C(/C=C1)=C2/C1=CC=CC=C1)C1=CC=CC=C1)\\C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-","InChIKey":"YNHJECZULSZAQK-LWQDQPMZSA-N","Average Mass":614.752,"Monoisotopic Mass":614.24705}
{"CAS":"1009813-26-6","Substance Name":"Chlorotonil A","Molecular Formula":"C26H32Cl2O4","SMILES":"[H][C@@]12CC(C)=C[C@@H](C)[C@@]1([H])[C@]1([H])C(=O)C(Cl)(Cl)C(=O)[C@H](C)C(=O)O[C@@H](C)\\C=C\\C=C/[C@@H](C)[C@]1([H])C=C2","InChI":"InChI=1S/C26H32Cl2O4/c1-14-12-16(3)21-19(13-14)10-11-20-15(2)8-6-7-9-17(4)32-25(31)18(5)23(29)26(27,28)24(30)22(20)21/h6-12,15-22H,13H2,1-5H3/b8-6-,9-7+/t15-,16-,17+,18+,19-,20+,21-,22-/m1/s1","InChIKey":"RQYZFUUTQJMTMJ-JCSZEPHKSA-N","Average Mass":479.44,"Monoisotopic Mass":478.16776}
{"CAS":"487-93-4","Substance Name":"Bufotenine","IUPAC Name":"3-[2-(Dimethylamino)ethyl]-1H-indol-5-ol","Molecular Formula":"C12H16N2O","SMILES":"CN(C)CCC1=CNC2=C1C=C(O)C=C2","InChI":"InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3","InChIKey":"VTTONGPRPXSUTJ-UHFFFAOYSA-N","Average Mass":204.273,"Monoisotopic Mass":204.12626}
{"CAS":"68302-57-8","Substance Name":"Amlenanox","IUPAC Name":"2-Amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid","Molecular Formula":"C16H14N2O4","SMILES":"CC(C)C1=CC=C2OC3=C(C=C(C(O)=O)C(N)=N3)C(=O)C2=C1","InChI":"InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)","InChIKey":"SGRYPYWGNKJSDL-UHFFFAOYSA-N","Average Mass":298.298,"Monoisotopic Mass":298.09536}
{"CAS":"23491-52-3","Substance Name":"HOE 33342","IUPAC Name":"2'-(4-Ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole","Molecular Formula":"C27H28N6O","SMILES":"CCOC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)C1=NC2=C(N1)C=C(C=C2)N1CCN(C)CC1","InChI":"InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)","InChIKey":"PRDFBSVERLRRMY-UHFFFAOYSA-N","Average Mass":452.562,"Monoisotopic Mass":452.23246}
{"CAS":"14049-36-6","Substance Name":"Chlorotrifluorosilane","IUPAC Name":"Chloro(trifluoro)silane","Molecular Formula":"ClF3Si","SMILES":"F[Si](F)(F)Cl","InChI":"InChI=1S/ClF3Si/c1-5(2,3)4","InChIKey":"WOLDFAYTXKMDAQ-UHFFFAOYSA-N","Average Mass":120.53,"Monoisotopic Mass":119.94099}
{"CAS":"288-42-6","Substance Name":"Oxazole","IUPAC Name":"1,3-Oxazole","Molecular Formula":"C3H3NO","SMILES":"O1C=CN=C1","InChI":"InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H","InChIKey":"ZCQWOFVYLHDMMC-UHFFFAOYSA-N","Average Mass":69.063,"Monoisotopic Mass":69.02146}
{"CAS":"114-70-5","Substance Name":"Sodium phenylacetate","IUPAC Name":"Sodium phenylacetate","Molecular Formula":"C8H7NaO2","SMILES":"[Na+].[O-]C(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1","InChIKey":"HZOREEUASZHZBI-UHFFFAOYSA-M","Average Mass":158.132,"Monoisotopic Mass":158.03437}
{"CAS":"1518-16-7","Substance Name":"Propanedinitrile, 2,2'-(2,5-cyclohexadiene-1,4-diylidene)bis-","IUPAC Name":"2,2'-(Cyclohexa-2,5-diene-1,4-diylidene)dipropanedinitrile","Molecular Formula":"C12H4N4","SMILES":"N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N","InChI":"InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H","InChIKey":"PCCVSPMFGIFTHU-UHFFFAOYSA-N","Average Mass":204.192,"Monoisotopic Mass":204.0436}
{"CAS":"111-23-9","Substance Name":"N,N'-Decane-1,10-diyldiguanidine","IUPAC Name":"N,N'-Decane-1,10-diyldiguanidine","Molecular Formula":"C12H28N6","SMILES":"NC(=N)NCCCCCCCCCCNC(N)=N","InChI":"InChI=1S/C12H28N6/c13-11(14)17-9-7-5-3-1-2-4-6-8-10-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18)","InChIKey":"OZZMUVKANAPKGI-UHFFFAOYSA-N","Average Mass":256.398,"Monoisotopic Mass":256.23755}
{"CAS":"64-75-5","Substance Name":"Tetracycline hydrochloride","IUPAC Name":"(4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide--hydrogen chloride (1/1)","Molecular Formula":"C22H25ClN2O8","SMILES":"Cl.CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O","InChI":"InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15-,21+,22-;/m0./s1","InChIKey":"XMEVHPAGJVLHIG-FMZCEJRJSA-N","Average Mass":480.9,"Monoisotopic Mass":480.12994}
{"CAS":"3625-25-0","Substance Name":"Reposal","IUPAC Name":"5-(Bicyclo[3.2.1]oct-2-en-3-yl)-5-ethyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C14H18N2O3","SMILES":"CCC1(C(=O)NC(=O)NC1=O)C1=CC2CCC(C2)C1","InChI":"InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)","InChIKey":"MKELYWOVSPVORM-UHFFFAOYSA-N","Average Mass":262.309,"Monoisotopic Mass":262.13174}
{"CAS":"51799-35-0","Substance Name":"1,4-Dioxo-1,2,3-butatriene","IUPAC Name":"Butatriene-1,4-dione","Molecular Formula":"C4O2","SMILES":"O=C=C=C=C=O","InChI":"InChI=1S/C4O2/c5-3-1-2-4-6","InChIKey":"QIQCZROILFZKAT-UHFFFAOYSA-N","Average Mass":80.042,"Monoisotopic Mass":79.98983}
{"CAS":"12124-99-1","Substance Name":"Ammonium bisulfide","IUPAC Name":"Ammonium hydrosulfide","Molecular Formula":"H5NS","SMILES":"[NH4+].[SH-]","InChI":"InChI=1S/H3N.H2S/h1H3;1H2","InChIKey":"HIVLDXAAFGCOFU-UHFFFAOYSA-N","Average Mass":51.11,"Monoisotopic Mass":51.01427}
{"CAS":"304008-29-5","Substance Name":"N-[[4-(4,5-Dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide","Molecular Formula":"C19H25N3O2S3","SMILES":"CS(=O)(=O)NCC1CCC(CC1)NC1=NC2=C(CCSC3=CC=CC=C23)S1","InChI":"InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)","InChIKey":"UWSBTSAJZMIHBL-UHFFFAOYSA-N","Average Mass":423.61,"Monoisotopic Mass":423.11089}
{"CAS":"75-75-2","Substance Name":"Methanesulfonic acid","IUPAC Name":"Methanesulfonic acid","Molecular Formula":"CH4O3S","SMILES":"CS(O)(=O)=O","InChI":"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)","InChIKey":"AFVFQIVMOAPDHO-UHFFFAOYSA-N","Average Mass":96.1,"Monoisotopic Mass":95.98811}
{"CAS":"760937-92-6","Substance Name":"{4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone","IUPAC Name":"{(2S,4S)-4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone","Molecular Formula":"C22H30N6OS","SMILES":"[H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCSC1)N1CCN(CC1)C1=CC(C)=NN1C1=CC=CC=C1","InChI":"InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1","InChIKey":"WGRQANOPCQRCME-PMACEKPBSA-N","Average Mass":426.58,"Monoisotopic Mass":426.22018}
{"CAS":"21656-02-0","Substance Name":"Rhodium(III) hydroxide","IUPAC Name":"Rhodium(3+) trihydroxide","Molecular Formula":"H3O3Rh","SMILES":"[OH-].[OH-].[OH-].[Rh+3]","InChI":"InChI=1S/3H2O.Rh/h3*1H2;/q;;;+3/p-3","InChIKey":"KTEDZFORYFITAF-UHFFFAOYSA-K","Average Mass":153.927,"Monoisotopic Mass":153.91372}
{"CAS":"80054-40-6","Substance Name":"8-Oxogeranial","Molecular Formula":"C10H14O2","SMILES":"C\\C(CC\\C=C(/C)C=O)=C/C=O","InChI":"InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+","InChIKey":"GRHWFPUCRVCMRY-TXFIJWAUSA-N","Average Mass":166.22,"Monoisotopic Mass":166.09938}
{"CAS":"698-27-1","Substance Name":"Benzaldehyde, 2-hydroxy-4-methyl-","IUPAC Name":"2-Hydroxy-4-methylbenzaldehyde","Molecular Formula":"C8H8O2","SMILES":"CC1=CC(O)=C(C=O)C=C1","InChI":"InChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3","InChIKey":"JODRRPJMQDFCBJ-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"59165-34-3","Substance Name":"Gardimycin","IUPAC Name":"N-{(2R)-2-[(N-{(2R)-2-[(D-Alanyl-L-leucyl)amino]butanoyl}-L-isoleucyl-D-alpha-glutamyl)amino]butanoyl}-D-alanyl-L-valyl-D-tryptophylglycyl-D-seryl-D-alanyl-N-[(2R,5S,8R,11S,14S,17R)-11-[(2S)-butan-2-y\nl]-2-carboxy-5,8-dimethyl-4,7,10,13,16-pentaoxo-14-(propan-2-yl)-3,6,9,12,15-pentaazanonadecan-17-yl]glycinamide","Molecular Formula":"C81H132N20O23","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(O)=O","InChI":"InChI=1S/C81H132N20O23/c1-20-40(12)63(79(121)89-45(17)67(109)86-44(16)68(110)90-47(19)81(123)124)101-78(120)62(39(10)11)99-72(114)50(22-3)91-58(103)34-84-66(108)43(15)87-76(118)57(36-102)92-59(104)35-85-70(112)56(32-48-33-83-53-28-26-25-27-49(48)53)97-77(119)61(38(8)9)98-69(111)46(18)88-71(113)51(23-4)93-74(116)54(29-30-60(105)106)95-80(122)64(41(13)21-2)100-73(115)52(24-5)94-75(117)55(31-37(6)7)96-65(107)42(14)82/h25-28,33,37-47,50-52,54-57,61-64,83,102H,20-24,29-32,34-36,82H2,1-19H3,(H,84,108)(H,85,112)(H,86,109)(H,87,118)(H,88,113)(H,89,121)(H,90,110)(H,91,103)(H,92,104)(H,93,116)(H,94,117)(H,95,122)(H,96,107)(H,97,119)(H,98,111)(H,99,114)(H,100,115)(H,101,120)(H,105,106)(H,123,124)/t40-,41-,42+,43+,44-,45+,46+,47+,50+,51+,52+,54+,55-,56+,57+,61-,62-,63-,64-/m0/s1","InChIKey":"LAWKVNVCUPIOMG-HWWYPGLISA-N","Average Mass":1754.064,"Monoisotopic Mass":1752.97742}
{"CAS":"1230487-00-9","Substance Name":"Siponimod","IUPAC Name":"1-({4-[(1E)-N-{[4-Cyclohexyl-3-(trifluoromethyl)phenyl]methoxy}ethanimidoyl]-2-ethylphenyl}methyl)azetidine-3-carboxylic acid","Molecular Formula":"C29H35F3N2O3","SMILES":"CCC1=C(CN2CC(C2)C(O)=O)C=CC(=C1)C(\\C)=N\\OCC1=CC(=C(C=C1)C1CCCCC1)C(F)(F)F","InChI":"InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+","InChIKey":"KIHYPELVXPAIDH-HNSNBQBZSA-N","Average Mass":516.605,"Monoisotopic Mass":516.25998}
{"CAS":"69924-29-4","Substance Name":"1-Cyclopentyl-5-(8-hydroxy-3,6,11-trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-11-yl)pentan-3-one","IUPAC Name":"1-Cyclopentyl-5-[(2R,6S)-8-hydroxy-3,6,11-trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-11-yl]pentan-3-one","Molecular Formula":"C25H37NO2","SMILES":"[H][C@]12CC3=C(C=C(O)C=C3)[C@](C)(CCN1C)C2(C)CCC(=O)CCC1CCCC1","InChI":"InChI=1S/C25H37NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3/t23-,24+,25?/m1/s1","InChIKey":"LOYWOYCPSWPKFH-CSIQULDISA-N","Average Mass":383.576,"Monoisotopic Mass":383.28243}
{"CAS":"7787-39-5","Substance Name":"Barium sulfite","IUPAC Name":"Barium sulfite","Molecular Formula":"BaO3S","SMILES":"[Ba++].[O-]S([O-])=O","InChI":"InChI=1S/Ba.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2","InChIKey":"ARSLNKYOPNUFFY-UHFFFAOYSA-L","Average Mass":217.38,"Monoisotopic Mass":217.86206}
{"CAS":"1182-87-2","Substance Name":"Peruvosid","IUPAC Name":"3beta-[(6-Deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-19-oxo-5beta-card-20(22)-enolide","Molecular Formula":"C30H44O9","SMILES":"[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O)C=O","InChI":"InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1","InChIKey":"PMTSPAGBAFCORP-HBUONDEYSA-N","Average Mass":548.673,"Monoisotopic Mass":548.29853}
{"CAS":"1397-77-9","Substance Name":"2,2'-(5,5',10,10'-Tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-3,3',4,4',6,6',9,9'-octahydro-1H,1'H-[8,8'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetic acid","IUPAC Name":"2,2'-[(1R,1'R,3S,3'S)-5,5',10,10'-Tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-3,3',4,4',6,6',9,9'-octahydro-1H,1'H-[8,8'-binaphtho[2,3-c]pyran]-3,3'-diyl]diacetic acid","Molecular Formula":"C32H26O14","SMILES":"[H][C@@]1(CC(O)=O)CC2=C(O)C3=C(C(O)=C2[C@@]([H])(C)O1)C(=O)C(=CC3=O)C1=CC(=O)C2=C(C(O)=C3C(C[C@@]([H])(CC(O)=O)O[C@]3([H])C)=C2O)C1=O","InChI":"InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1","InChIKey":"FXTIILIJTTYSLT-WYUUTHIRSA-N","Average Mass":634.546,"Monoisotopic Mass":634.13226}
{"CAS":"7446-70-0","Substance Name":"Aluminum chloride","IUPAC Name":"Aluminium trichloride","Molecular Formula":"AlCl3","SMILES":"Cl[Al](Cl)Cl","InChI":"InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3","InChIKey":"VSCWAEJMTAWNJL-UHFFFAOYSA-K","Average Mass":133.33,"Monoisotopic Mass":131.8881}
{"CAS":"30343-72-7","Substance Name":"Neothiobinupharidine, (7S,13S)-","IUPAC Name":"(2'S,3''S,6S,6''S,9R,9''R,9aS,9''aS)-6,6''-Di(furan-3-yl)-9,9''-dimethyldodecahydro-2H,2''H,4H,4''H-dispiro[quinolizine-3,2'-thiolane-4',3''-quinolizine]","Molecular Formula":"C30H42N2O2S","SMILES":"[H][C@@]12CC[C@@]3(CS[C@]4(C3)CC[C@@]3([H])[C@H](C)CC[C@]([H])(N3C4)C3=COC=C3)CN1[C@@]([H])(CC[C@H]2C)C1=COC=C1","InChI":"InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1","InChIKey":"WBMOHCBEBDKSBI-JYZUVFRYSA-N","Average Mass":494.74,"Monoisotopic Mass":494.2967}
{"CAS":"13465-08-2","Substance Name":"Hydroxylammonium nitrate","IUPAC Name":"Nitric acid--hydroxylamine (1/1)","Molecular Formula":"H4N2O4","SMILES":"NO.O[N+]([O-])=O","InChI":"InChI=1S/HNO3.H3NO/c2-1(3)4;1-2/h(H,2,3,4);2H,1H2","InChIKey":"NILJXUMQIIUAFY-UHFFFAOYSA-N","Average Mass":96.042,"Monoisotopic Mass":96.01711}
{"CAS":"91-22-5","Substance Name":"Quinoline","IUPAC Name":"Quinoline","Molecular Formula":"C9H7N","SMILES":"C1=CC2=C(C=C1)N=CC=C2","InChI":"InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","InChIKey":"SMWDFEZZVXVKRB-UHFFFAOYSA-N","Average Mass":129.162,"Monoisotopic Mass":129.05785}
{"CAS":"521-74-4","Substance Name":"Broxyquinoline","IUPAC Name":"5,7-Dibromoquinolin-8-ol","Molecular Formula":"C9H5Br2NO","SMILES":"OC1=C2N=CC=CC2=C(Br)C=C1Br","InChI":"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","InChIKey":"ZDASUJMDVPTNTF-UHFFFAOYSA-N","Average Mass":302.953,"Monoisotopic Mass":300.87379}
{"CAS":"847375-16-0","Substance Name":"4-[(3,5-Dihydroxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide","IUPAC Name":"4-[(3,5-Dihydroxyphenyl)methyl]-N-{[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[3,4-b][1,5]benzodiazepine-5(1H)-carbonyl)phenyl]methyl}piperazine-1-carboxamide","Molecular Formula":"C32H35N7O4","SMILES":"CN1N=CC2=C1NC1=CC=CC=C1N(C2)C(=O)C1=CC(C)=C(CNC(=O)N2CCN(CC3=CC(O)=CC(O)=C3)CC2)C=C1","InChI":"InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)","InChIKey":"HWPGRFRXZNLZEX-UHFFFAOYSA-N","Average Mass":581.677,"Monoisotopic Mass":581.27505}
{"CAS":"119878-31-8","Substance Name":"U-77891","Molecular Formula":"C18H24Br2N2O","SMILES":"CN([C@H]1CCCC[C@@]11CCCN1C)C(=O)C1=CC(Br)=C(Br)C=C1","InChI":"InChI=1S/C18H24Br2N2O/c1-21-11-5-10-18(21)9-4-3-6-16(18)22(2)17(23)13-7-8-14(19)15(20)12-13/h7-8,12,16H,3-6,9-11H2,1-2H3/t16-,18+/m0/s1","InChIKey":"XHBTZWGPHRHWQZ-FUHWJXTLSA-N","Average Mass":444.211,"Monoisotopic Mass":442.02554}
{"CAS":"32075-68-6","Substance Name":"Poly[(1,5-dihydrobenzo[1,2-d:4,5-d′]diimidazole-2,6-diyl)-1,4-phenylene]","Molecular Formula":"(C14H8N4)n","SMILES":"*-C1=NC2=C(N1)C=C1NC(=NC1=C2)C1=CC=C(-*)C=C1 |$star_e;;;;;;;;;;;;;;;;;star_e;;$,c:3,10,13,21,t:1,7,16,18,lp:2:1,5:1,8:1,10:1,Sg:n:0,17,1,19,13,14,15,16,18,2,5,6,4,3,12,11,7,9,10,8::ht|"}
{"CAS":"311-89-7","Substance Name":"Perfluorotributylamine","IUPAC Name":"1,1,2,2,3,3,4,4,4-Nonafluoro-N,N-bis(nonafluorobutyl)butan-1-amine","Molecular Formula":"C12F27N","SMILES":"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33","InChIKey":"RVZRBWKZFJCCIB-UHFFFAOYSA-N","Average Mass":671.096,"Monoisotopic Mass":670.95996}
{"CAS":"12070-09-6","Substance Name":"Methane--uranium (1/1)","IUPAC Name":"Methane--uranium (1/1)","Molecular Formula":"CH4U","SMILES":"C.[U]","InChI":"InChI=1S/CH4.U/h1H4;","InChIKey":"QRKOGTOMYRGNOR-UHFFFAOYSA-N","Average Mass":254.072,"Monoisotopic Mass":254.08209}
{"CAS":"112-57-2","Substance Name":"Tetraethylenepentamine","IUPAC Name":"N~1~,N~1'~-[Azanediyldi(ethane-2,1-diyl)]di(ethane-1,2-diamine)","Molecular Formula":"C8H23N5","SMILES":"NCCNCCNCCNCCN","InChI":"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2","InChIKey":"FAGUFWYHJQFNRV-UHFFFAOYSA-N","Average Mass":189.307,"Monoisotopic Mass":189.19535}
{"CAS":"85-01-8","Substance Name":"Phenanthrene","IUPAC Name":"Phenanthrene","Molecular Formula":"C14H10","SMILES":"C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2","InChI":"InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H","InChIKey":"YNPNZTXNASCQKK-UHFFFAOYSA-N","Average Mass":178.234,"Monoisotopic Mass":178.07825}
{"CAS":"13874-77-6","Substance Name":"Ytterbium dichloride","IUPAC Name":"Ytterbium(2+) dichloride","Molecular Formula":"Cl2Yb","SMILES":"[Cl-].[Cl-].[Yb++]","InChI":"InChI=1S/2ClH.Yb/h2*1H;/q;;+2/p-2","InChIKey":"LINIOGPXIKIICR-UHFFFAOYSA-L","Average Mass":243.95,"Monoisotopic Mass":243.87658}
{"CAS":"6903-79-3","Substance Name":"Creatinolfosfate","IUPAC Name":"2-(N-Methylcarbamimidamido)ethyl dihydrogen phosphate","Molecular Formula":"C4H12N3O4P","SMILES":"CN(CCOP(O)(O)=O)C(N)=N","InChI":"InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)","InChIKey":"FOIPWTMKYXWFGC-UHFFFAOYSA-N","Average Mass":197.131,"Monoisotopic Mass":197.05654}
{"CAS":"149732-52-5","Substance Name":"(E,E,E)-1,7-Bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one","Molecular Formula":"C19H16O3","SMILES":"OC1=CC=C(\\C=C\\C=C\\C(=O)\\C=C\\C2=CC=C(O)C=C2)C=C1","InChI":"InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H/b3-1+,4-2+,10-7+","InChIKey":"PALMCMYYFAHUGA-BPTNNVFMSA-N","Average Mass":292.334,"Monoisotopic Mass":292.10994}
{"CAS":"96-27-5","Substance Name":"1-Thioglycerol","IUPAC Name":"3-Sulfanylpropane-1,2-diol","Molecular Formula":"C3H8O2S","SMILES":"OCC(O)CS","InChI":"InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2","InChIKey":"PJUIMOJAAPLTRJ-UHFFFAOYSA-N","Average Mass":108.16,"Monoisotopic Mass":108.0245}
{"CAS":"7361-61-7","Substance Name":"Xylazine","IUPAC Name":"N-(2,6-Dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine","Molecular Formula":"C12H16N2S","SMILES":"CC1=CC=CC(C)=C1NC1=NCCCS1","InChI":"InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)","InChIKey":"BPICBUSOMSTKRF-UHFFFAOYSA-N","Average Mass":220.33,"Monoisotopic Mass":220.10342}
{"CAS":"90-63-1","Substance Name":"1-Hydroxy-1-phenylpropan-2-one","IUPAC Name":"1-Hydroxy-1-phenylpropan-2-one","Molecular Formula":"C9H10O2","SMILES":"CC(=O)C(O)C1=CC=CC=C1","InChI":"InChI=1/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3","InChIKey":"ZBFFNPODXBJBPW-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"34973-91-6","Substance Name":"Impentamine","IUPAC Name":"5-(1H-Imidazol-5-yl)pentan-1-amine","Molecular Formula":"C8H15N3","SMILES":"NCCCCCC1=CN=CN1","InChI":"InChI=1S/C8H15N3/c9-5-3-1-2-4-8-6-10-7-11-8/h6-7H,1-5,9H2,(H,10,11)","InChIKey":"MZCJWLAXZRFUPI-UHFFFAOYSA-N","Average Mass":153.229,"Monoisotopic Mass":153.1266}
{"CAS":"115-10-6","Substance Name":"Dimethyl ether","IUPAC Name":"Methoxymethane","Molecular Formula":"C2H6O","SMILES":"COC","InChI":"InChI=1S/C2H6O/c1-3-2/h1-2H3","InChIKey":"LCGLNKUTAGEVQW-UHFFFAOYSA-N","Average Mass":46.069,"Monoisotopic Mass":46.04187}
{"CAS":"300-62-9","Substance Name":"Amphetamine","IUPAC Name":"1-Phenylpropan-2-amine","Molecular Formula":"C9H13N","SMILES":"CC(N)CC1=CC=CC=C1","InChI":"InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3","InChIKey":"KWTSXDURSIMDCE-UHFFFAOYSA-N","Average Mass":135.21,"Monoisotopic Mass":135.1048}
{"CAS":"3562-63-8","Substance Name":"Megestrol","IUPAC Name":"17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione","Molecular Formula":"C22H30O3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1","InChIKey":"VXIMPSPISRVBPZ-NWUMPJBXSA-N","Average Mass":342.479,"Monoisotopic Mass":342.21949}
{"CAS":"2588-88-7","Substance Name":"Pentaphenylphosphorus","IUPAC Name":"Pentaphenyl-lambda~5~-phosphane","Molecular Formula":"C30H25P","SMILES":"C1=CC=C(C=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C30H25P/c1-6-16-26(17-7-1)31(27-18-8-2-9-19-27,28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H","InChIKey":"YJOZRPLVYQSYCZ-UHFFFAOYSA-N","Average Mass":416.504,"Monoisotopic Mass":416.16939}
{"CAS":"107534-93-0","Substance Name":"Macelignan","IUPAC Name":"4-[(2S,3R)-4-(2H-1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol","Molecular Formula":"C20H24O4","SMILES":"COC1=C(O)C=CC(C[C@H](C)[C@H](C)CC2=CC3=C(OCO3)C=C2)=C1","InChI":"InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1","InChIKey":"QDDILOVMGWUNGD-UONOGXRCSA-N","Average Mass":328.408,"Monoisotopic Mass":328.16746}
{"CAS":"4474-91-3","Substance Name":"Angiotensin II Human","IUPAC Name":"L-alpha-Aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine","Molecular Formula":"C50H71N13O12","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1","InChIKey":"CZGUSIXMZVURDU-JZXHSEFVSA-N","Average Mass":1046.197,"Monoisotopic Mass":1045.53452}
{"CAS":"219989-84-1","Substance Name":"Ixabepilone","IUPAC Name":"(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione","Molecular Formula":"C27H42N2O5S","SMILES":"[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\\C)=C\\C1=CSC(C)=N1","InChI":"InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1","InChIKey":"FABUFPQFXZVHFB-PVYNADRNSA-N","Average Mass":506.7,"Monoisotopic Mass":506.28144}
{"CAS":"714229-20-6","Substance Name":"4-Hydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)imino]butanoic acid--water (1/1)","IUPAC Name":"Methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-alpha-aspartyl-L-phenylalaninate--water (1/1)","Molecular Formula":"C24H32N2O8","SMILES":"O.[H][C@@](CC(O)=O)(NCCCC1=CC(O)=C(OC)C=C1)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)OC","InChI":"InChI=1S/C24H30N2O7.H2O/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16;/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29);1H2/t18-,19-;/m0./s1","InChIKey":"NQQIEOGMDRFTDZ-HLRBRJAUSA-N","Average Mass":476.526,"Monoisotopic Mass":476.21587}
{"CAS":"91-10-1","Substance Name":"2,6-Dimethoxyphenol","IUPAC Name":"2,6-Dimethoxyphenol","Molecular Formula":"C8H10O3","SMILES":"COC1=CC=CC(OC)=C1O","InChI":"InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3","InChIKey":"KLIDCXVFHGNTTM-UHFFFAOYSA-N","Average Mass":154.165,"Monoisotopic Mass":154.06299}
{"CAS":"911417-87-3","Substance Name":"2-[3-[4-(1H-Indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)acetamide","IUPAC Name":"2-(3-{4-[(1H-Indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide","Molecular Formula":"C26H24N6O2","SMILES":"CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N1","InChI":"InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)","InChIKey":"GKHIVNAUVKXIIY-UHFFFAOYSA-N","Average Mass":452.518,"Monoisotopic Mass":452.19607}
{"CAS":"26658-19-5","Substance Name":"Sorbitan tristearate","IUPAC Name":"1,4-Anhydro-3,5,6-tri-O-octadecanoyl-D-glucitol","Molecular Formula":"C60H114O8","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59+,60+/m0/s1","InChIKey":"IJCWFDPJFXGQBN-RYNSOKOISA-N","Average Mass":963.564,"Monoisotopic Mass":962.85137}
{"CAS":"532-24-1","Substance Name":"8-Methyl-8-azabicyclo(3.2.1)octan-3-one","IUPAC Name":"8-Methyl-8-azabicyclo[3.2.1]octan-3-one","Molecular Formula":"C8H13NO","SMILES":"CN1C2CCC1CC(=O)C2","InChI":"InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3","InChIKey":"QQXLDOJGLXJCSE-UHFFFAOYSA-N","Average Mass":139.198,"Monoisotopic Mass":139.09971}
{"CAS":"99-79-6","Substance Name":"p-Iophendylate","IUPAC Name":"Ethyl 10-(4-iodophenyl)undecanoate","Molecular Formula":"C19H29IO2","SMILES":"CCOC(=O)CCCCCCCCC(C)C1=CC=C(I)C=C1","InChI":"InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3","InChIKey":"LAYLQVBQIBQVLL-UHFFFAOYSA-N","Average Mass":416.343,"Monoisotopic Mass":416.12123}
{"CAS":"1613225-53-8","Substance Name":"Teixobactin","Molecular Formula":"C58H95N15O15","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](C[C@H]2CNC(=N)N2)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC","InChI":"InChI=1S/C58H95N15O15/c1-12-28(5)42(70-49(79)37(61-11)23-34-19-17-16-18-20-34)53(83)67-39(26-74)51(81)65-36(21-22-41(59)76)48(78)69-44(30(7)14-3)55(85)71-43(29(6)13-2)54(84)68-40(27-75)52(82)73-46-33(10)88-57(87)45(31(8)15-4)72-50(80)38(24-35-25-62-58(60)64-35)66-47(77)32(9)63-56(46)86/h16-20,28-33,35-40,42-46,61,74-75H,12-15,21-27H2,1-11H3,(H2,59,76)(H,63,86)(H,65,81)(H,66,77)(H,67,83)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,80)(H,73,82)(H3,60,62,64)/t28-,29-,30-,31-,32-,33?,35-,36+,37+,38?,39-,40-,42-,43-,44+,45-,46?/m0/s1","InChIKey":"LMBFAGIMSUYTBN-HGYWEWAFSA-N","Average Mass":1242.488,"Monoisotopic Mass":1241.71321}
{"CAS":"131860-33-8","Substance Name":"Azoxystrobin","IUPAC Name":"Methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate","Molecular Formula":"C22H17N3O5","SMILES":"CO\\C=C(\\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1","InChI":"InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+","InChIKey":"WFDXOXNFNRHQEC-GHRIWEEISA-N","Average Mass":403.394,"Monoisotopic Mass":403.11682}
{"CAS":"382-10-5","Substance Name":"1,1-Bis(trifluoromethyl)ethene","IUPAC Name":"3,3,3-Trifluoro-2-(trifluoromethyl)prop-1-ene","Molecular Formula":"C4H2F6","SMILES":"FC(F)(F)C(=C)C(F)(F)F","InChI":"InChI=1S/C4H2F6/c1-2(3(5,6)7)4(8,9)10/h1H2","InChIKey":"QMIWYOZFFSLIAK-UHFFFAOYSA-N","Average Mass":164.05,"Monoisotopic Mass":164.00607}
{"CAS":"151823-14-2","Substance Name":"Sapacitabine","IUPAC Name":"1-(2-Cyano-2-deoxy-beta-D-arabinofuranosyl)-4-(hexadecanoylamino)pyrimidin-2(1H)-one","Molecular Formula":"C26H42N4O5","SMILES":"CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1C#N","InChI":"InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1","InChIKey":"LBGFKUUHOPIEMA-PEARBKPGSA-N","Average Mass":490.645,"Monoisotopic Mass":490.31552}
{"CAS":"21366-63-2","Substance Name":"Cannabicyclol","IUPAC Name":"1,1,3a-Trimethyl-6-pentyl-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol","Molecular Formula":"C21H30O2","SMILES":"CCCCCC1=CC(O)=C2C3C4C(CCC4(C)OC2=C1)C3(C)C","InChI":"InChI=1S/C21H30O2/c1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14,2)3/h11-12,14,18-19,22H,5-10H2,1-4H3","InChIKey":"IGHTZQUIFGUJTG-UHFFFAOYSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"240494-70-6","Substance Name":"Metofluthrin","IUPAC Name":"[2,3,5,6-Tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(prop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C18H20F4O3","SMILES":"COCC1=C(F)C(F)=C(COC(=O)C2C(C=CC)C2(C)C)C(F)=C1F","InChI":"InChI=1/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3","InChIKey":"KVIZNNVXXNFLMU-UHFFFAOYSA-N","Average Mass":360.349,"Monoisotopic Mass":360.13486}
{"CAS":"5084-19-5","Substance Name":"5-Hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one","Molecular Formula":"C20H20O8","SMILES":"COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C(OC)=C1","InChI":"InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3","InChIKey":"SUNUQCQIFHHEOW-UHFFFAOYSA-N","Average Mass":388.372,"Monoisotopic Mass":388.11582}
{"CAS":"9012-76-4","Substance Name":"Chitosan"}
{"CAS":"2032-59-9","Substance Name":"Aminocarb","IUPAC Name":"4-(Dimethylamino)-3-methylphenyl methylcarbamate","Molecular Formula":"C11H16N2O2","SMILES":"CNC(=O)OC1=CC(C)=C(C=C1)N(C)C","InChI":"InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)","InChIKey":"IMIDOCRTMDIQIJ-UHFFFAOYSA-N","Average Mass":208.261,"Monoisotopic Mass":208.12118}
{"CAS":"135459-87-9","Substance Name":"Distrontium renelate","IUPAC Name":"Distrontium 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate","Molecular Formula":"C12H6N2O8SSr2","SMILES":"[Sr++].[Sr++].[O-]C(=O)CN(CC([O--])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O","InChI":"InChI=1S/C12H9N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,21,22);;/q-2;2*+2/p-3","InChIKey":"RGFYXHRJDAYYOS-UHFFFAOYSA-K","Average Mass":513.49,"Monoisotopic Mass":513.79626}
{"CAS":"1971007-92-7","Substance Name":"N-[[1-[(4-Fluorophenyl)methyl]-1H-indazol-3-yl]carbonyl]-L-valine methyl ester","IUPAC Name":"Methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-L-valinate","Molecular Formula":"C21H22FN3O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C","InChI":"InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)/t18-/m0/s1","InChIKey":"FRFFLYJQPCIIQB-SFHVURJKSA-N","Average Mass":383.423,"Monoisotopic Mass":383.16452}
{"CAS":"1155419-89-8","Substance Name":"(2S)-[4-(2,3-Dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methyl-3-quinolinyl][(2-methyl-2-propanyl)oxy]acetic acid","Molecular Formula":"C27H26N2O4","SMILES":"[H][C@@](OC(C)(C)C)(C(O)=O)C1=C(C2=CC=CC=C2N=C1C)C1=CC=C2OCCC3=C2C1=NC=C3","InChI":"InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1","InChIKey":"MIXIIJCBELCMCZ-VWLOTQADSA-N","Average Mass":442.515,"Monoisotopic Mass":442.18926}
{"CAS":"15686-83-6","Substance Name":"Pyrantel","IUPAC Name":"1-Methyl-2-[(E)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine","Molecular Formula":"C11H14N2S","SMILES":"CN1CCCN=C1\\C=C\\C1=CC=CS1","InChI":"InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+","InChIKey":"YSAUAVHXTIETRK-AATRIKPKSA-N","Average Mass":206.31,"Monoisotopic Mass":206.08777}
{"CAS":"623-73-4","Substance Name":"Diazoacetic Ester","IUPAC Name":"Ethyl diazoacetate","Molecular Formula":"C4H6N2O2","SMILES":"CCOC(=O)C=[N+]=[N-]","InChI":"InChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3","InChIKey":"YVPJCJLMRRTDMQ-UHFFFAOYSA-N","Average Mass":114.104,"Monoisotopic Mass":114.04293}
{"CAS":"117-89-5","Substance Name":"2-Trifluoromethyl-10-[3'-(1-methyl-4-piperazinyl)propyl]phenothiazine","IUPAC Name":"10-[3-(4-Methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine","Molecular Formula":"C21H24F3N3S","SMILES":"CN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1","InChI":"InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3","InChIKey":"ZEWQUBUPAILYHI-UHFFFAOYSA-N","Average Mass":407.5,"Monoisotopic Mass":407.1643}
{"CAS":"73771-04-7","Substance Name":"Prednicarbate","IUPAC Name":"17-[(Ethoxycarbonyl)oxy]-11beta-hydroxy-3,20-dioxopregna-1,4-dien-21-yl propanoate","Molecular Formula":"C27H36O8","SMILES":"[H][C@]12[C@@H](O)C[C@@]3(C)[C@@H](CC[C@]3(OC(=O)OCC)C(=O)COC(=O)CC)[C@@H]1CCC1=CC(=O)C=C[C@]21C","InChI":"InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1","InChIKey":"FNPXMHRZILFCKX-KAJVQRHHSA-N","Average Mass":488.577,"Monoisotopic Mass":488.24102}
{"CAS":"61228-92-0","Substance Name":"Periplanone B","IUPAC Name":"(1R,2R,5S,6E,10R)-8-Methylidene-5-(propan-2-yl)spiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxiran]-3-one","Molecular Formula":"C15H20O3","SMILES":"CC(C)[C@@H]1CC(=O)[C@@]2(CO2)[C@@H]2O[C@@H]2CC(=C)\\C=C\\1","InChI":"InChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+/t11-,12+,14+,15-/m0/s1","InChIKey":"KVFSFBCTIZBPRK-KGDVWTLMSA-N","Average Mass":248.322,"Monoisotopic Mass":248.14124}
{"CAS":"481-49-2","Substance Name":"Cepharanthine","IUPAC Name":"(14S,27R)-22,33-Dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2~16,19~.1~3,10~.1~21,25~.0~4,8~.0~14,39~.0~31,35~]nonatriaconta-1(33),3,8,10(39),16,18,21(36),22,24,31,34,37-dod\necaene (non-preferred name)","Molecular Formula":"C37H38N2O6","SMILES":"COC1=CC2=C3C=C1OC1=C4OCOC4=CC4=C1[C@H](CC1=CC=C(OC5=C(OC)C=CC(C[C@H]3N(C)CC2)=C5)C=C1)N(C)CC4","InChI":"InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1","InChIKey":"YVPXVXANRNDGTA-WDYNHAJCSA-N","Average Mass":606.719,"Monoisotopic Mass":606.27299}
{"CAS":"263251-78-1","Substance Name":"D-3","IUPAC Name":"3-{(4S,7S,10S)-7-(4-Aminobutyl)-4-[(carboxymethyl)carbamoyl]-14-nitro-6,9,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,5,8,11-benzoxatriazacyclotetradecin-10-yl}propanoic acid","Molecular Formula":"C24H32N6O11","SMILES":"NCCCC[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)C2=C(OCC[C@H](NC1=O)C(=O)NCC(O)=O)C=CC(=C2)[N+]([O-])=O","InChI":"InChI=1S/C24H32N6O11/c25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t15-,16-,17-/m0/s1","InChIKey":"DVJXNXPFYJIACK-ULQDDVLXSA-N","Average Mass":580.551,"Monoisotopic Mass":580.21291}
{"CAS":"58652-20-3","Substance Name":"Nomegestrol acetate","IUPAC Name":"6-Methyl-3,20-dioxo-19-norpregna-4,6-dien-17-yl acetate","Molecular Formula":"C23H30O4","SMILES":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C(C)=O","InChI":"InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1","InChIKey":"IIVBFTNIGYRNQY-YQLZSBIMSA-N","Average Mass":370.489,"Monoisotopic Mass":370.21441}
{"CAS":"70831-56-0","Substance Name":"L-Cichoric acid","IUPAC Name":"(2R,3R)-2,3-Bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid","Molecular Formula":"C22H18O12","SMILES":"OC(=O)[C@H](OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)[C@@H](OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O","InChI":"InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1","InChIKey":"YDDGKXBLOXEEMN-IABMMNSOSA-N","Average Mass":474.374,"Monoisotopic Mass":474.07983}
{"CAS":"5534-95-2","Substance Name":"Pentagastrin","IUPAC Name":"N-(tert-Butoxycarbonyl)-beta-alanyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide","Molecular Formula":"C37H49N7O9S","SMILES":"CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","InChI":"InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1","InChIKey":"NEYNJQRKHLUJRU-DZUOILHNSA-N","Average Mass":767.9,"Monoisotopic Mass":767.33125}
{"CAS":"68291-97-4","Substance Name":"Zonisamide","IUPAC Name":"1-(1,2-Benzoxazol-3-yl)methanesulfonamide","Molecular Formula":"C8H8N2O3S","SMILES":"NS(=O)(=O)CC1=NOC2=C1C=CC=C2","InChI":"InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)","InChIKey":"UBQNRHZMVUUOMG-UHFFFAOYSA-N","Average Mass":212.22,"Monoisotopic Mass":212.02556}
{"CAS":"51222-59-4","Substance Name":"3-Ascorbic acid stearate","IUPAC Name":"(2R)-2-(1,2-Dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl octadecanoate (incorrect configuration definition!, non-preferred name)","Molecular Formula":"C24H42O7","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO","InChI":"InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)30-23-21(28)24(29)31-22(23)19(26)18-25/h19,22,25-26,28H,2-18H2,1H3/t19-,22+/m0/s1","InChIKey":"UWOOMFJLKNMGRW-SIKLNZKXSA-N","Average Mass":442.593,"Monoisotopic Mass":442.29305}
{"CAS":"4091-75-2","Substance Name":"Clomestrone","IUPAC Name":"16alpha-Chloro-3-methoxyestra-1(10),2,4-trien-17-one","Molecular Formula":"C19H23ClO2","SMILES":"COC1=CC=C2[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](Cl)C4=O)[C@@H]3CCC2=C1","InChI":"InChI=1S/C19H23ClO2/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-17H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,19+/m1/s1","InChIKey":"UQIPVSBPFZSWGD-ILYVXUQDSA-N","Average Mass":318.84,"Monoisotopic Mass":318.13866}
{"CAS":"1643-20-5","Substance Name":"N,N-Dimethyldodecylamine-N-oxide","IUPAC Name":"N,N-Dimethyldodecan-1-amine N-oxide","Molecular Formula":"C14H31NO","SMILES":"CCCCCCCCCCCC[N+](C)(C)[O-]","InChI":"InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3","InChIKey":"SYELZBGXAIXKHU-UHFFFAOYSA-N","Average Mass":229.408,"Monoisotopic Mass":229.24057}
{"CAS":"78628-28-1","Substance Name":"Roxatidine acetate","IUPAC Name":"2-Oxo-2-[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)amino]ethyl acetate","Molecular Formula":"C19H28N2O4","SMILES":"CC(=O)OCC(=O)NCCCOC1=CC(CN2CCCCC2)=CC=C1","InChI":"InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)","InChIKey":"SMTZFNFIKUPEJC-UHFFFAOYSA-N","Average Mass":348.443,"Monoisotopic Mass":348.20491}
{"CAS":"96222-01-4","Substance Name":"4-(3-Cyclohexylpropionyl)-1-(2-ethoxyphenyl)piperazine","IUPAC Name":"3-Cyclohexyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-1-one--hydrogen chloride (1/1)","Molecular Formula":"C21H33ClN2O2","SMILES":"Cl[H].CCOC1=CC=CC=C1N1CCN(CC1)C(=O)CCC1CCCCC1","InChI":"InChI=1S/C21H32N2O2.ClH/c1-2-25-20-11-7-6-10-19(20)22-14-16-23(17-15-22)21(24)13-12-18-8-4-3-5-9-18;/h6-7,10-11,18H,2-5,8-9,12-17H2,1H3;1H","InChIKey":"DSSFLRRVZHRAFC-UHFFFAOYSA-N","Average Mass":380.96,"Monoisotopic Mass":380.22306}
{"CAS":"7143-01-3","Substance Name":"Methanesulfonic acid, 1,1'-anhydride","Molecular Formula":"C2H6O5S2","SMILES":"CS(=O)(=O)OS(C)(=O)=O","InChI":"InChI=1S/C2H6O5S2/c1-8(3,4)7-9(2,5)6/h1-2H3","InChIKey":"IZDROVVXIHRYMH-UHFFFAOYSA-N","Average Mass":174.19,"Monoisotopic Mass":173.96567}
{"CAS":"140203-12-9","Substance Name":"Coke (coal tar), high-temp. pitch"}
{"CAS":"10284-63-6","Substance Name":"(+)-Pinitol","IUPAC Name":"(1R,2S,3R,4S,5S,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentol","Molecular Formula":"C7H14O6","SMILES":"CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1","InChIKey":"DSCFFEYYQKSRSV-KLJZZCKASA-N","Average Mass":194.183,"Monoisotopic Mass":194.07904}
{"CAS":"522-66-7","Substance Name":"(-)-Dihydroquinine","IUPAC Name":"(9R)-6'-Methoxy-8alpha-10,11-dihydrocinchonan-9-ol","Molecular Formula":"C20H26N2O2","SMILES":"[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2CC)[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1","InChIKey":"LJOQGZACKSYWCH-WZBLMQSHSA-N","Average Mass":326.44,"Monoisotopic Mass":326.19943}
{"CAS":"25523-97-1","Substance Name":"Dexchlorpheniramine","IUPAC Name":"(3S)-3-(4-Chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine","Molecular Formula":"C16H19ClN2","SMILES":"CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1","InChI":"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1","InChIKey":"SOYKEARSMXGVTM-HNNXBMFYSA-N","Average Mass":274.79,"Monoisotopic Mass":274.12368}
{"CAS":"594-08-1","Substance Name":"Thiocarbonic acid","IUPAC Name":"Carbonotrithioic acid","Molecular Formula":"CH2S3","SMILES":"SC(S)=S","InChI":"InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)","InChIKey":"HIZCIEIDIFGZSS-UHFFFAOYSA-N","Average Mass":110.21,"Monoisotopic Mass":109.93186}
{"CAS":"37330-39-5","Substance Name":"Cardanol"}
{"CAS":"3275-24-9","Substance Name":"Titanium tetradimethylamide","IUPAC Name":"Titanium(4+) tetrakis(N-methylmethanaminide)","Molecular Formula":"C8H24N4Ti","SMILES":"[Ti+4].C[N-]C.C[N-]C.C[N-]C.C[N-]C","InChI":"InChI=1S/4C2H6N.Ti/c4*1-3-2;/h4*1-2H3;/q4*-1;+4","InChIKey":"MNWRORMXBIWXCI-UHFFFAOYSA-N","Average Mass":224.175,"Monoisotopic Mass":224.14804}
{"CAS":"2270-40-8","Substance Name":"Diacetoxyscirpenol","IUPAC Name":"3-Hydroxy-3alpha,4beta-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate","Molecular Formula":"C19H26O7","SMILES":"[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1","InChI":"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1","InChIKey":"AUGQEEXBDZWUJY-NMAPUUFXSA-N","Average Mass":366.41,"Monoisotopic Mass":366.16785}
{"CAS":"2079-00-7","Substance Name":"Blasticidin-S","IUPAC Name":"1-(4-{[3-Amino-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene]amino}-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl)-4-imino-1,4-dihydropyrimidin-2-ol","Molecular Formula":"C17H26N8O5","SMILES":"CN(CC[C@H](N)CC(O)=N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N1C=CC(=N)N=C1O)C(N)=N","InChI":"InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1","InChIKey":"CXNPLSGKWMLZPZ-ZNIXKSQXSA-N","Average Mass":422.446,"Monoisotopic Mass":422.20262}
{"CAS":"585-99-9","Substance Name":"Melibiose","IUPAC Name":"6-O-alpha-D-Galactopyranosyl-D-glucose","Molecular Formula":"C12H22O11","SMILES":"OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1","InChIKey":"AYRXSINWFIIFAE-GFRRCQKTSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"6876-37-5","Substance Name":"Methylammonium bromide","IUPAC Name":"Methanaminium bromide","Molecular Formula":"CH6BrN","SMILES":"[Br-].C[NH3+]","InChI":"InChI=1S/CH5N.BrH/c1-2;/h2H2,1H3;1H","InChIKey":"ISWNAMNOYHCTSB-UHFFFAOYSA-N","Average Mass":111.97,"Monoisotopic Mass":110.96836}
{"CAS":"146-54-3","Substance Name":"Triflupromazine","IUPAC Name":"N,N-Dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine","Molecular Formula":"C18H19F3N2S","SMILES":"CN(C)CCCN1C2=CC=CC=C2SC2=CC=C(C=C12)C(F)(F)F","InChI":"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3","InChIKey":"XSCGXQMFQXDFCW-UHFFFAOYSA-N","Average Mass":352.42,"Monoisotopic Mass":352.1221}
{"CAS":"NOCAS_1020092","Substance Name":"3,3,5-Trimethylcyclohexyl 3-pyridyl methylphosphonate","IUPAC Name":"Pyridin-3-yl 3,3,5-trimethylcyclohexyl methylphosphonate","Molecular Formula":"C15H24NO3P","SMILES":"CC1CC(CC(C)(C)C1)OP(C)(=O)OC1=CC=CN=C1","InChI":"InChI=1/C15H24NO3P/c1-12-8-14(10-15(2,3)9-12)19-20(4,17)18-13-6-5-7-16-11-13/h5-7,11-12,14H,8-10H2,1-4H3","InChIKey":"KQWAOLPZVUPXQI-UHFFFAOYSA-N","Average Mass":297.335,"Monoisotopic Mass":297.14938}
{"CAS":"2607-06-9","Substance Name":"Diflucortolone","IUPAC Name":"6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H28F2O4","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO","InChI":"InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1","InChIKey":"OGPWIDANBSLJPC-RFPWEZLHSA-N","Average Mass":394.459,"Monoisotopic Mass":394.19557}
{"CAS":"57-56-7","Substance Name":"Semicarbazide","IUPAC Name":"Hydrazinecarboxamide","Molecular Formula":"CH5N3O","SMILES":"NNC(N)=O","InChI":"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)","InChIKey":"DUIOPKIIICUYRZ-UHFFFAOYSA-N","Average Mass":75.071,"Monoisotopic Mass":75.04326}
{"CAS":"351227-64-0","Substance Name":"Fosravuconazole","IUPAC Name":"{[(2R,3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-yl]oxy}methyl dihydrogen phosphate","Molecular Formula":"C23H20F2N5O5PS","SMILES":"C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@@](CN1C=NC=N1)(OCOP(O)(O)=O)C1=C(F)C=C(F)C=C1","InChI":"InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1","InChIKey":"SYTNEMZCCLUTNX-NPMXOYFQSA-N","Average Mass":547.47,"Monoisotopic Mass":547.08908}
{"CAS":"NOCAS_1029293","Substance Name":"Tetrahydroxy-1,4-benzoquinone bisoxalate","Molecular Formula":"C10O10","SMILES":"O=C1OC2=C(OC1=O)C(=O)C1=C(OC(=O)C(=O)O1)C2=O","InChI":"InChI=1S/C10O10/c11-1-3-5(19-9(15)7(13)17-3)2(12)6-4(1)18-8(14)10(16)20-6","InChIKey":"MRCXLGTUCARGTL-UHFFFAOYSA-N","Average Mass":280.1,"Monoisotopic Mass":279.94915}
{"CAS":"1566571-41-2","Substance Name":"2-(4-Iodo-2,5-dimethoxyphenyl)-N-(4-methoxybenzyl)ethan-1-amine","Molecular Formula":"C18H22INO3","SMILES":"COC1=CC=C(CNCCC2=CC(OC)=C(I)C=C2OC)C=C1","InChI":"InChI=1S/C18H22INO3/c1-21-15-6-4-13(5-7-15)12-20-9-8-14-10-18(23-3)16(19)11-17(14)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3","InChIKey":"NWOROGLTELSWAZ-UHFFFAOYSA-N","Average Mass":427.282,"Monoisotopic Mass":427.06444}
{"CAS":"520-52-5","Substance Name":"Psilocybin","IUPAC Name":"3-[2-(Dimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate","Molecular Formula":"C12H17N2O4P","SMILES":"CN(C)CCC1=CNC2=C1C(OP(O)(O)=O)=CC=C2","InChI":"InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)","InChIKey":"QVDSEJDULKLHCG-UHFFFAOYSA-N","Average Mass":284.252,"Monoisotopic Mass":284.09259}
{"CAS":"NOCAS_1018437","Substance Name":"SC-17599","IUPAC Name":"6-[(Dimethylamino)methyl]-3-ethoxy-21-fluoro-20-oxopregna-3,5-dien-17-yl acetate","Molecular Formula":"C28H42FNO4","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(=O)CF)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(CN(C)C)=C2C=C(CC[C@]12C)OCC","InChI":"InChI=1S/C28H42FNO4/c1-7-33-20-8-11-26(3)22-9-12-27(4)23(10-13-28(27,25(32)16-29)34-18(2)31)21(22)14-19(17-30(5)6)24(26)15-20/h15,21-23H,7-14,16-17H2,1-6H3/t21-,22+,23+,26-,27+,28+/m1/s1","InChIKey":"ZPVGJKVIJYUOCI-ORZTVLAMSA-N","Average Mass":475.645,"Monoisotopic Mass":475.30979}
{"CAS":"NOCAS_1336312","Substance Name":"20-(Hydroxyimino)pregn-4-en-3-one","Molecular Formula":"C21H31NO2","SMILES":"CC(=NO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,24H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1","InChIKey":"WGIMTKVWTJMLDA-LEKSSAKUSA-N","Average Mass":329.484,"Monoisotopic Mass":329.23548}
{"CAS":"192927-92-7","Substance Name":"1-[2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one;hydrochloride","IUPAC Name":"1-{2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-one--hydrogen chloride (1/1)","Molecular Formula":"C24H28ClFN2O2","SMILES":"Cl.CC1(C)C(=O)N(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C2=CC=CC=C12","InChI":"InChI=1S/C24H27FN2O2.ClH/c1-24(2)20-5-3-4-6-21(20)27(23(24)29)16-15-26-13-11-18(12-14-26)22(28)17-7-9-19(25)10-8-17;/h3-10,18H,11-16H2,1-2H3;1H","InChIKey":"BOCLFQZPFYNVFD-UHFFFAOYSA-N","Average Mass":430.95,"Monoisotopic Mass":430.18233}
{"CAS":"13689-92-4","Substance Name":"Nickel(2+) thiocyanate","IUPAC Name":"Nickel(2+) bis(thiocyanate)","Molecular Formula":"C2N2NiS2","SMILES":"[Ni++].[S-]C#N.[S-]C#N","InChI":"InChI=1S/2CHNS.Ni/c2*2-1-3;/h2*3H;/q;;+2/p-2","InChIKey":"ALYMILAYQDOMFU-UHFFFAOYSA-L","Average Mass":174.85,"Monoisotopic Mass":173.88563}
{"CAS":"851199-59-2","Substance Name":"Linaclotide","IUPAC Name":"(2S)-2-({(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-Amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,\n46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2~16,33~.0~7,11~]dopentacontane-38-carbonyl}amino)-3-(4-hydroxyphenyl)propanoic acid (non-prefe\nrred name)","Molecular Formula":"C59H79N15O21S6","SMILES":"C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC3=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2","InChI":"InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1","InChIKey":"KXGCNMMJRFDFNR-WDRJZQOASA-N","Average Mass":1526.73,"Monoisotopic Mass":1525.38992}
{"CAS":"460-73-1","Substance Name":"1,1,1,3,3-Pentafluoropropane","IUPAC Name":"1,1,1,3,3-Pentafluoropropane","Molecular Formula":"C3H3F5","SMILES":"FC(F)CC(F)(F)F","InChI":"InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2","InChIKey":"MSSNHSVIGIHOJA-UHFFFAOYSA-N","Average Mass":134.049,"Monoisotopic Mass":134.01549}
{"CAS":"52080-57-6","Substance Name":"Chloroprednisone","Molecular Formula":"C21H25ClO5","SMILES":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](Cl)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/s2","InChIKey":"NPSLCOWKFFNQKK-OHMBJSJBNA-N","Average Mass":392.88,"Monoisotopic Mass":392.13905}
{"CAS":"65950-99-4","Substance Name":"2-(Hydroxymethyl)pyrazolo(1,5-c)quinazolin-5(6H)-one","IUPAC Name":"2-(Hydroxymethyl)pyrazolo[1,5-c]quinazolin-5(6H)-one","Molecular Formula":"C11H9N3O2","SMILES":"OCC1=NN2C(=C1)C1=C(NC2=O)C=CC=C1","InChI":"InChI=1S/C11H9N3O2/c15-6-7-5-10-8-3-1-2-4-9(8)12-11(16)14(10)13-7/h1-5,15H,6H2,(H,12,16)","InChIKey":"XLUKOGNIEDDIMV-UHFFFAOYSA-N","Average Mass":215.212,"Monoisotopic Mass":215.06948}
{"CAS":"61-82-5","Substance Name":"Amitrole","IUPAC Name":"1H-1,2,4-Triazol-3-amine","Molecular Formula":"C2H4N4","SMILES":"NC1=NNC=N1","InChI":"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)","InChIKey":"KLSJWNVTNUYHDU-UHFFFAOYSA-N","Average Mass":84.082,"Monoisotopic Mass":84.0436}
{"CAS":"60323-52-6","Substance Name":"Tricyclobutenobenzene","IUPAC Name":"Tetracyclo[8.2.0.0~2,5~.0~6,9~]dodeca-1,5,9-triene","Molecular Formula":"C12H12","SMILES":"C1CC2=C3CCC3=C3CCC3=C12","InChI":"InChI=1S/C12H12/c1-2-8-7(1)9-3-4-11(9)12-6-5-10(8)12/h1-6H2","InChIKey":"MTPUNWSZJLTTLU-UHFFFAOYSA-N","Average Mass":156.228,"Monoisotopic Mass":156.0939}
{"CAS":"20290-75-9","Substance Name":"(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid","IUPAC Name":"(6Z,9Z,12Z,15Z)-Octadeca-6,9,12,15-tetraenoic acid","Molecular Formula":"C18H28O2","SMILES":"CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O","InChI":"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-","InChIKey":"JIWBIWFOSCKQMA-LTKCOYKYSA-N","Average Mass":276.42,"Monoisotopic Mass":276.20893}
{"CAS":"87-44-5","Substance Name":"beta-Caryophyllene","IUPAC Name":"(1R,4E,9S)-4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene","Molecular Formula":"C15H24","SMILES":"[H][C@]12CC(C)(C)[C@]1([H])CC\\C(C)=C\\CCC2=C","InChI":"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1","InChIKey":"NPNUFJAVOOONJE-GFUGXAQUSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"994-05-8","Substance Name":"tert-Amyl methyl ether","IUPAC Name":"2-Methoxy-2-methylbutane","Molecular Formula":"C6H14O","SMILES":"CCC(C)(C)OC","InChI":"InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3","InChIKey":"HVZJRWJGKQPSFL-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"101362-25-8","Substance Name":"Lidocaine mixture with Prilocaine","IUPAC Name":"N-(2,6-Dimethylphenyl)-N~2~,N~2~-diethylglycinamide--N-(2-methylphenyl)-N~2~-propylalaninamide (1/1)","Molecular Formula":"C27H42N4O2","SMILES":"CCCNC(C)C(=O)NC1=C(C)C=CC=C1.CCN(CC)CC(=O)NC1=C(C)C=CC=C1C","InChI":"InChI=1/C14H22N2O.C13H20N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h7-9H,5-6,10H2,1-4H3,(H,15,17);5-8,11,14H,4,9H2,1-3H3,(H,15,16)","InChIKey":"WZSPWMATVLBWRS-UHFFFAOYSA-N","Average Mass":454.659,"Monoisotopic Mass":454.33078}
{"CAS":"71946-83-3","Substance Name":"Dihydroxymethylene","IUPAC Name":"Dihydroxymethylidene","Molecular Formula":"CH2O2","InChI":"InChI=1S/CH2O2/c2-1-3/h2-3H","InChIKey":"VZOMUUKAVRPMBY-UHFFFAOYSA-N","Average Mass":46.025,"Monoisotopic Mass":46.00548}
{"CAS":"473231-03-7","Substance Name":"Gastrol","Molecular Formula":"C21H20O4","SMILES":"OC1=CC=C(COCC2=CC=C(O)C(CC3=CC=C(O)C=C3)=C2)C=C1","InChI":"InChI=1S/C21H20O4/c22-19-6-1-15(2-7-19)11-18-12-17(5-10-21(18)24)14-25-13-16-3-8-20(23)9-4-16/h1-10,12,22-24H,11,13-14H2","InChIKey":"QBQNMIPDPJEZHR-UHFFFAOYSA-N","Average Mass":336.387,"Monoisotopic Mass":336.13616}
{"CAS":"1560-96-9","Substance Name":"2-Methyltridecane","IUPAC Name":"2-Methyltridecane","Molecular Formula":"C14H30","SMILES":"CCCCCCCCCCCC(C)C","InChI":"InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3","InChIKey":"CJBFZKZYIPBBTO-UHFFFAOYSA-N","Average Mass":198.394,"Monoisotopic Mass":198.23475}
{"CAS":"479-13-0","Substance Name":"Coumestrol","IUPAC Name":"3,9-Dihydroxy-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one","Molecular Formula":"C15H8O5","SMILES":"OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2","InChI":"InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H","InChIKey":"ZZIALNLLNHEQPJ-UHFFFAOYSA-N","Average Mass":268.224,"Monoisotopic Mass":268.03717}
{"CAS":"99-99-0","Substance Name":"4-Nitrotoluene","IUPAC Name":"1-Methyl-4-nitrobenzene","Molecular Formula":"C7H7NO2","SMILES":"CC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","InChIKey":"ZPTVNYMJQHSSEA-UHFFFAOYSA-N","Average Mass":137.138,"Monoisotopic Mass":137.04768}
{"CAS":"493-80-1","Substance Name":"Histapyrrodine","IUPAC Name":"N-Benzyl-N-[2-(pyrrolidin-1-yl)ethyl]aniline","Molecular Formula":"C19H24N2","SMILES":"C(CN1CCCC1)N(CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2","InChIKey":"MXHODDGKGSGCDI-UHFFFAOYSA-N","Average Mass":280.415,"Monoisotopic Mass":280.19395}
{"CAS":"582-22-9","Substance Name":"2-Phenyl-1-propanamine","IUPAC Name":"2-Phenylpropan-1-amine","Molecular Formula":"C9H13N","SMILES":"CC(CN)C1=CC=CC=C1","InChI":"InChI=1/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3","InChIKey":"AXORVIZLPOGIRG-UHFFFAOYSA-N","Average Mass":135.21,"Monoisotopic Mass":135.1048}
{"CAS":"432047-72-8","Substance Name":"(Naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanone","IUPAC Name":"(Naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanone","Molecular Formula":"C26H24O2","SMILES":"CCCCCOC1=CC=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3","InChIKey":"RSUMDJRTAFBISX-UHFFFAOYSA-N","Average Mass":368.476,"Monoisotopic Mass":368.17763}
{"CAS":"80529-93-7","Substance Name":"Gadopentetic acid","IUPAC Name":"[N,N-Bis(2-{bis[(carboxy-kappaO)methyl]amino-kappaN}ethyl)glycinato(3-)-kappa~2~N,O]gadolinium","Molecular Formula":"C14H20GdN3O10","SMILES":"[Gd+3].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O","InChI":"InChI=1/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3","InChIKey":"IZOOGPBRAOKZFK-UHFFFAOYNA-K","Average Mass":547.58,"Monoisotopic Mass":548.03898}
{"CAS":"62-55-5","Substance Name":"Thioacetamide","IUPAC Name":"Ethanethioamide","Molecular Formula":"C2H5NS","SMILES":"CC(N)=S","InChI":"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)","InChIKey":"YUKQRDCYNOVPGJ-UHFFFAOYSA-N","Average Mass":75.13,"Monoisotopic Mass":75.01427}
{"CAS":"20936-31-6","Substance Name":"Copper salicylate"}
{"CAS":"13299-21-3","Substance Name":"6-O-α-D-Galactopyranosyl-β-D-glucopyranose","IUPAC Name":"6-O-alpha-D-Galactopyranosyl-beta-D-glucopyranose","Molecular Formula":"C12H22O11","SMILES":"OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1","InChIKey":"DLRVVLDZNNYCBX-ZZFZYMBESA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"37682-29-4","Substance Name":"2-Nitrophenyl octyl ether","IUPAC Name":"1-Nitro-2-(octyloxy)benzene","Molecular Formula":"C14H21NO3","SMILES":"CCCCCCCCOC1=C(C=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3","InChIKey":"CXVOIIMJZFREMM-UHFFFAOYSA-N","Average Mass":251.326,"Monoisotopic Mass":251.15214}
{"CAS":"1224095-98-0","Substance Name":"Brilacidin","IUPAC Name":"N~4~,N~6~-Bis[3-({5-[(diaminomethylidene)amino]pentanoyl}amino)-2-{[(3R)-pyrrolidin-3-yl]oxy}-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide","Molecular Formula":"C40H50F6N14O6","SMILES":"NC(N)=NCCCCC(=O)NC1=C(O[C@@H]2CCNC2)C(NC(=O)C2=CC(=NC=N2)C(=O)NC2=CC(=CC(NC(=O)CCCCN=C(N)N)=C2O[C@@H]2CCNC2)C(F)(F)F)=CC(=C1)C(F)(F)F","InChI":"InChI=1S/C40H50F6N14O6/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t23-,24-/m1/s1","InChIKey":"QPDYBCZNGUJZDK-DNQXCXABSA-N","Average Mass":936.922,"Monoisotopic Mass":936.39419}
{"CAS":"350-50-5","Substance Name":"Benzyl fluoride","IUPAC Name":"(Fluoromethyl)benzene","Molecular Formula":"C7H7F","SMILES":"FCC1=CC=CC=C1","InChI":"InChI=1S/C7H7F/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","InChIKey":"MBXXQYJBFRRFCK-UHFFFAOYSA-N","Average Mass":110.131,"Monoisotopic Mass":110.05318}
{"CAS":"157798-12-4","Substance Name":"5-Nonyloxytryptamine","IUPAC Name":"2-[5-(Nonyloxy)-1H-indol-3-yl]ethan-1-amine","Molecular Formula":"C19H30N2O","SMILES":"CCCCCCCCCOC1=CC2=C(NC=C2CCN)C=C1","InChI":"InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3","InChIKey":"YHSMSRREJYOGQJ-UHFFFAOYSA-N","Average Mass":302.462,"Monoisotopic Mass":302.23581}
{"CAS":"230-17-1","Substance Name":"Benzo[c]cinnoline","IUPAC Name":"Benzo[c]cinnoline","Molecular Formula":"C12H8N2","SMILES":"C1=CC=C2C(=C1)N=NC1=CC=CC=C21","InChI":"InChI=1S/C12H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H","InChIKey":"SWJXWSAKHXBQSY-UHFFFAOYSA-N","Average Mass":180.21,"Monoisotopic Mass":180.06875}
{"CAS":"2185-86-6","Substance Name":"[4-[Bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride","IUPAC Name":"4-{[4-(Dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride","Molecular Formula":"C29H32ClN3","SMILES":"[Cl-].CCNC1=CC=C(C(C2=CC=C(C=C2)N(C)C)=C2C=CC(C=C2)=[N+](C)C)C2=C1C=CC=C2","InChI":"InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H","InChIKey":"JEVGKYBUANQAKG-UHFFFAOYSA-N","Average Mass":458.05,"Monoisotopic Mass":457.22848}
{"CAS":"553-26-4","Substance Name":"4,4'-Bipyridine","IUPAC Name":"4,4'-Bipyridine","Molecular Formula":"C10H8N2","SMILES":"C1=CC(=CC=N1)C1=CC=NC=C1","InChI":"InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H","InChIKey":"MWVTWFVJZLCBMC-UHFFFAOYSA-N","Average Mass":156.188,"Monoisotopic Mass":156.06875}
{"CAS":"351994-94-0","Substance Name":"Emeramide","IUPAC Name":"N~1~,N~3~-Bis(2-sulfanylethyl)benzene-1,3-dicarboxamide","Molecular Formula":"C12H16N2O2S2","SMILES":"SCCNC(=O)C1=CC(=CC=C1)C(=O)NCCS","InChI":"InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)","InChIKey":"JUTBAVRYDAKVGQ-UHFFFAOYSA-N","Average Mass":284.39,"Monoisotopic Mass":284.06532}
{"CAS":"488-82-4","Substance Name":"D-Arabinitol","IUPAC Name":"D-Arabinitol","Molecular Formula":"C5H12O5","SMILES":"OC[C@@H](O)C(O)[C@H](O)CO","InChI":"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1","InChIKey":"HEBKCHPVOIAQTA-QWWZWVQMSA-N","Average Mass":152.146,"Monoisotopic Mass":152.06847}
{"CAS":"7757-79-1","Substance Name":"Potassium nitrate","IUPAC Name":"Potassium nitrate","Molecular Formula":"KNO3","SMILES":"[K+].[O-][N+]([O-])=O","InChI":"InChI=1S/K.NO3/c;2-1(3)4/q+1;-1","InChIKey":"FGIUAXJPYTZDNR-UHFFFAOYSA-N","Average Mass":101.102,"Monoisotopic Mass":100.95152}
{"CAS":"9004-54-0","Substance Name":"Dextran"}
{"CAS":"1365888-06-7","Substance Name":"Brilanestrant","Molecular Formula":"C26H20ClFN2O2","SMILES":"CC\\C(=C(\\C1=CC=C(\\C=C\\C(O)=O)C=C1)C1=CC=C2NN=CC2=C1)C1=CC=C(F)C=C1Cl","InChI":"InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+","InChIKey":"BURHGPHDEVGCEZ-KJGLQBJMSA-N","Average Mass":446.91,"Monoisotopic Mass":446.11973}
{"CAS":"2550-26-7","Substance Name":"Benzylacetone","IUPAC Name":"4-Phenylbutan-2-one","Molecular Formula":"C10H12O","SMILES":"CC(=O)CCC1=CC=CC=C1","InChI":"InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3","InChIKey":"AKGGYBADQZYZPD-UHFFFAOYSA-N","Average Mass":148.205,"Monoisotopic Mass":148.08882}
{"CAS":"110-27-0","Substance Name":"Isopropyl tetradecanoate","IUPAC Name":"Propan-2-yl tetradecanoate","Molecular Formula":"C17H34O2","SMILES":"CCCCCCCCCCCCCC(=O)OC(C)C","InChI":"InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3","InChIKey":"AXISYYRBXTVTFY-UHFFFAOYSA-N","Average Mass":270.457,"Monoisotopic Mass":270.25588}
{"CAS":"24543-59-7","Substance Name":"(4aR,4bS,6aS,7S,9aS,9bR,11S,11aS)-11-Bromo-7-hydroxy-4a,6a,7-trimethyltetradecahydrocyclopenta[5,6]naphtho[2,1-b]pyran-2(3H)-one","IUPAC Name":"(4aR,4bS,6aS,7S,9aS,9bR,11S,11aS)-11-Bromo-7-hydroxy-4a,6a,7-trimethyltetradecahydrocyclopenta[5,6]naphtho[2,1-b]pyran-2(3H)-one","Molecular Formula":"C19H29BrO3","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](Br)[C@@]2([H])OC(=O)CC[C@]12C","InChI":"InChI=1S/C19H29BrO3/c1-17-7-6-15(21)23-16(17)14(20)10-11-12(17)4-8-18(2)13(11)5-9-19(18,3)22/h11-14,16,22H,4-10H2,1-3H3/t11-,12+,13+,14+,16-,17-,18+,19+/m1/s1","InChIKey":"ZUIGZKIOHUNINA-LWPUPYOYSA-N","Average Mass":385.342,"Monoisotopic Mass":384.13001}
{"CAS":"NOCAS_31929","Substance Name":"Polyurethane"}
{"CAS":"54533-85-6","Substance Name":"Nizofenone","IUPAC Name":"(2-Chlorophenyl)(2-{2-[(diethylamino)methyl]-1H-imidazol-1-yl}-5-nitrophenyl)methanone","Molecular Formula":"C21H21ClN4O3","SMILES":"CCN(CC)CC1=NC=CN1C1=CC=C(C=C1C(=O)C1=CC=CC=C1Cl)[N+]([O-])=O","InChI":"InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3","InChIKey":"WZGBZLHGOVJDET-UHFFFAOYSA-N","Average Mass":412.87,"Monoisotopic Mass":412.13022}
{"CAS":"18483-17-5","Substance Name":"1,3,6-Trigalloyl glucose","IUPAC Name":"1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose","Molecular Formula":"C27H24O18","SMILES":"O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1","InChIKey":"RNKMOGIPOMVCHO-SJMVAQJGSA-N","Average Mass":636.471,"Monoisotopic Mass":636.09626}
{"CAS":"1005109-64-7","Substance Name":"Polydiscamide B","Molecular Formula":"C75H111BrN18O20S","SMILES":"[H]C(CCCNC(N)=N)(NC(=O)C([H])(CC1=CNC2=CC=CC=C12)NC(=O)[C@@]([H])(NC[C@]([H])(NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(Br)C=C1)NC(=O)[C@@H](C)NC=O)C(C)(C)C)C(C)(C)CC)C(=O)NC([H])(CS(O)(=O)=O)C(=O)N[C@@]1([H])[C@@H](C)OC(=O)[C@@]([H])(CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(NC(=O)[C@]([H])(CCC(N)=O)N(C)C1=O)C(C)C","InChI":"InChI=1/C75H111BrN18O20S/c1-12-75(9,10)60(82-36-55(74(6,7)8)89-67(105)54-22-16-30-93(54)69(107)49(86-61(99)40(4)83-38-95)32-42-23-25-44(76)26-24-42)68(106)85-48(33-43-35-81-46-19-14-13-18-45(43)46)63(101)84-47(20-15-29-80-73(78)79)62(100)88-51(37-115(111,112)113)64(102)91-59-41(5)114-72(110)50(34-57(97)98)87-66(104)53-21-17-31-94(53)71(109)58(39(2)3)90-65(103)52(27-28-56(77)96)92(11)70(59)108/h13-14,18-19,23-26,35,38-41,47-55,58-60,81-82H,12,15-17,20-22,27-34,36-37H2,1-11H3,(H2,77,96)(H,83,95)(H,84,101)(H,85,106)(H,86,99)(H,87,104)(H,88,100)(H,89,105)(H,90,103)(H,91,102)(H,97,98)(H4,78,79,80)(H,111,112,113)/t40-,41-,47+,48-,49+,50-,51-,52+,53+,54+,55+,58-,59+,60-/s2","InChIKey":"QAMMTWYLPZCJAJ-AWRZCBEPNA-N","Average Mass":1696.78,"Monoisotopic Mass":1694.71261}
{"CAS":"58-82-2","Substance Name":"Bradykinin","IUPAC Name":"L-Arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine","Molecular Formula":"C50H73N15O11","SMILES":"N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O","InChI":"InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1","InChIKey":"QXZGBUJJYSLZLT-FDISYFBBSA-N","Average Mass":1060.228,"Monoisotopic Mass":1059.5614}
{"CAS":"5105-96-4","Substance Name":"(S)-4-Amino-5-[(3-carboxypropyl)amino]-5-oxopentanoic acid","IUPAC Name":"N-(3-Carboxypropyl)-L-alpha-glutamine","Molecular Formula":"C9H16N2O5","SMILES":"N[C@@H](CCC(O)=O)C(=O)NCCCC(O)=O","InChI":"InChI=1S/C9H16N2O5/c10-6(3-4-8(14)15)9(16)11-5-1-2-7(12)13/h6H,1-5,10H2,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1","InChIKey":"PRWBXAXLDJWGAV-LURJTMIESA-N","Average Mass":232.236,"Monoisotopic Mass":232.10592}
{"CAS":"NOCAS_1336804","Substance Name":"Carbon nanofoam"}
{"CAS":"225234-08-2","Substance Name":"Shorea robusta seed butter"}
{"CAS":"132741-82-3","Substance Name":"6,7-Dihydro-N-methyl-5H-indeno[5,6-d]-1,3-dioxol-6-amine","IUPAC Name":"N-Methyl-6,7-dihydro-2H,5H-indeno[5,6-d][1,3]dioxol-6-amine","Molecular Formula":"C11H13NO2","SMILES":"CNC1CC2=CC3=C(OCO3)C=C2C1","InChI":"InChI=1S/C11H13NO2/c1-12-9-2-7-4-10-11(14-6-13-10)5-8(7)3-9/h4-5,9,12H,2-3,6H2,1H3","InChIKey":"KNZKMFXEUONVMF-UHFFFAOYSA-N","Average Mass":191.23,"Monoisotopic Mass":191.09463}
{"CAS":"794568-92-6","Substance Name":"1-(2-Chlorophenyl)-1,5-dihydro-6-((2R)-3,3,3-trifluoro-2-methylpropyl)-4H-pyrazolo(3,4-d)pyrimidin-4-one","Molecular Formula":"C15H12ClF3N4O","SMILES":"C[C@H](CC1=NC2=C(C=NN2C2=CC=CC=C2Cl)C(=O)N1)C(F)(F)F","InChI":"InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1","InChIKey":"FFPXPXOAFQCNBS-MRVPVSSYSA-N","Average Mass":356.73,"Monoisotopic Mass":356.06517}
{"CAS":"895155-57-4","Substance Name":"{1-[(Oxan-4-yl)methyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone","IUPAC Name":"{1-[(Oxan-4-yl)methyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone","Molecular Formula":"C22H29NO2","SMILES":"CC1(C)C(C(=O)C2=CN(CC3CCOCC3)C3=CC=CC=C23)C1(C)C","InChI":"InChI=1S/C22H29NO2/c1-21(2)20(22(21,3)4)19(24)17-14-23(13-15-9-11-25-12-10-15)18-8-6-5-7-16(17)18/h5-8,14-15,20H,9-13H2,1-4H3","InChIKey":"NQTMRZNYLIGQCF-UHFFFAOYSA-N","Average Mass":339.479,"Monoisotopic Mass":339.21983}
{"CAS":"4075-81-4","Substance Name":"Calcium propionate","IUPAC Name":"Calcium dipropanoate","Molecular Formula":"C6H10CaO4","SMILES":"[Ca++].CCC([O-])=O.CCC([O-])=O","InChI":"InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2","InChIKey":"BCZXFFBUYPCTSJ-UHFFFAOYSA-L","Average Mass":186.22,"Monoisotopic Mass":186.0205}
{"CAS":"52463-83-9","Substance Name":"Pinazepam","IUPAC Name":"7-Chloro-5-phenyl-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C18H13ClN2O","SMILES":"ClC1=CC=C2N(CC#C)C(=O)CN=C(C3=CC=CC=C3)C2=C1","InChI":"InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2","InChIKey":"MFZOSKPPVCIFMT-UHFFFAOYSA-N","Average Mass":308.77,"Monoisotopic Mass":308.07164}
{"CAS":"95-50-1","Substance Name":"1,2-Dichlorobenzene","IUPAC Name":"1,2-Dichlorobenzene","Molecular Formula":"C6H4Cl2","SMILES":"ClC1=C(Cl)C=CC=C1","InChI":"InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H","InChIKey":"RFFLAFLAYFXFSW-UHFFFAOYSA-N","Average Mass":147,"Monoisotopic Mass":145.96901}
{"CAS":"58957-92-9","Substance Name":"Idarubicin","IUPAC Name":"(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside","Molecular Formula":"C26H27NO9","SMILES":"C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1)C3=O)C(C)=O","InChI":"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1","InChIKey":"XDXDZDZNSLXDNA-TZNDIEGXSA-N","Average Mass":497.5,"Monoisotopic Mass":497.16858}
{"CAS":"36480-36-1","Substance Name":"3-Amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexose","IUPAC Name":"3-Amino-2,3,6-trideoxy-3-methyl-L-lyxo-hexose","Molecular Formula":"C7H15NO3","SMILES":"C[C@H](O)[C@@H](O)[C@@](C)(N)CC=O","InChI":"InChI=1S/C7H15NO3/c1-5(10)6(11)7(2,8)3-4-9/h4-6,10-11H,3,8H2,1-2H3/t5-,6+,7-/m0/s1","InChIKey":"IJSNCWAAHIVVGJ-XVMARJQXSA-N","Average Mass":161.201,"Monoisotopic Mass":161.10519}
{"CAS":"2591-17-5","Substance Name":"(S)-4,5-Dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid","IUPAC Name":"(4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid","Molecular Formula":"C11H8N2O3S2","SMILES":"OC(=O)[C@H]1CSC(=N1)C1=NC2=C(S1)C=C(O)C=C2","InChI":"InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1","InChIKey":"BJGNCJDXODQBOB-SSDOTTSWSA-N","Average Mass":280.32,"Monoisotopic Mass":279.99763}
{"CAS":"220051-79-6","Substance Name":"4-(4-Morpholinyl)-N-[(2R)-1,2,3,4-tetrahydro-5-methyl-8-(4-methyl-1-piperazinyl)-2-naphthalenyl]benzamide","Molecular Formula":"C27H36N4O2","SMILES":"CN1CCN(CC1)C1=CC=C(C)C2=C1C[C@@H](CC2)NC(=O)C1=CC=C(C=C1)N1CCOCC1","InChI":"InChI=1S/C27H36N4O2/c1-20-3-10-26(31-13-11-29(2)12-14-31)25-19-22(6-9-24(20)25)28-27(32)21-4-7-23(8-5-21)30-15-17-33-18-16-30/h3-5,7-8,10,22H,6,9,11-19H2,1-2H3,(H,28,32)/t22-/m1/s1","InChIKey":"IHDRUIHIJWCTIY-JOCHJYFZSA-N","Average Mass":448.611,"Monoisotopic Mass":448.28383}
{"CAS":"150-59-4","Substance Name":"Alverine","IUPAC Name":"N-Ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine","Molecular Formula":"C20H27N","SMILES":"CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1","InChI":"InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3","InChIKey":"ZPFXAOWNKLFJDN-UHFFFAOYSA-N","Average Mass":281.443,"Monoisotopic Mass":281.21435}
{"CAS":"130-85-8","Substance Name":"Pamoic acid","IUPAC Name":"4,4'-Methylenebis(3-hydroxynaphthalene-2-carboxylic acid)","Molecular Formula":"C23H16O6","SMILES":"OC(=O)C1=C(O)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C2C=CC=CC2=C1","InChI":"InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)","InChIKey":"WLJNZVDCPSBLRP-UHFFFAOYSA-N","Average Mass":388.375,"Monoisotopic Mass":388.09469}
{"CAS":"783331-24-8","Substance Name":"MRK 016","IUPAC Name":"3-tert-Butyl-7-(5-methyl-1,2-oxazol-3-yl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazine","Molecular Formula":"C17H20N8O2","SMILES":"CN1N=CN=C1COC1=NN2C(C=NN=C2C2=NOC(C)=C2)=C1C(C)(C)C","InChI":"InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3","InChIKey":"QYSYOGCIDRANAR-UHFFFAOYSA-N","Average Mass":368.401,"Monoisotopic Mass":368.17092}
{"CAS":"4468-05-7","Substance Name":"Acetylthiocholine","IUPAC Name":"2-(Acetylsulfanyl)-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C7H16NOS","SMILES":"CC(=O)SCC[N+](C)(C)C","InChI":"InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1","InChIKey":"GFFIJCYHQYHUHB-UHFFFAOYSA-N","Average Mass":162.27,"Monoisotopic Mass":162.09471}
{"CAS":"114-33-0","Substance Name":"N-Methylnicotinamide","IUPAC Name":"N-Methylpyridine-3-carboxamide","Molecular Formula":"C7H8N2O","SMILES":"CNC(=O)C1=CC=CN=C1","InChI":"InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)","InChIKey":"ZYVXHFWBYUDDBM-UHFFFAOYSA-N","Average Mass":136.154,"Monoisotopic Mass":136.06366}
{"CAS":"5202-78-8","Substance Name":"N-Vinylacetamide","IUPAC Name":"N-Ethenylacetamide","Molecular Formula":"C4H7NO","SMILES":"CC(=O)NC=C","InChI":"InChI=1S/C4H7NO/c1-3-5-4(2)6/h3H,1H2,2H3,(H,5,6)","InChIKey":"RQAKESSLMFZVMC-UHFFFAOYSA-N","Average Mass":85.106,"Monoisotopic Mass":85.05276}
{"CAS":"113617-63-3","Substance Name":"Orbifloxacin","IUPAC Name":"1-Cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C19H20F3N3O3","SMILES":"C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C2=C(C(F)=C1F)C(=O)C(=CN2C1CC1)C(O)=O","InChI":"InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+","InChIKey":"QIPQASLPWJVQMH-DTORHVGOSA-N","Average Mass":395.382,"Monoisotopic Mass":395.14568}
{"CAS":"100-66-3","Substance Name":"Anisole","IUPAC Name":"Anisole","Molecular Formula":"C7H8O","SMILES":"COC1=CC=CC=C1","InChI":"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChIKey":"RDOXTESZEPMUJZ-UHFFFAOYSA-N","Average Mass":108.14,"Monoisotopic Mass":108.05751}
{"CAS":"NOCAS_1029867","Substance Name":"Octreotate","Molecular Formula":"C49H64N10O11S2","SMILES":"CC(O)C(NC(=O)C1CSSCC(NC(=O)C(N)CC2=CC=CC=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(O)=O","InChI":"InChI=1/C49H64N10O11S2/c1-27(60)40-48(68)57-39(47(67)59-41(28(2)61)49(69)70)26-72-71-25-38(56-42(62)33(51)21-29-13-5-3-6-14-29)46(66)54-36(22-30-15-7-4-8-16-30)44(64)55-37(23-31-24-52-34-18-10-9-17-32(31)34)45(65)53-35(43(63)58-40)19-11-12-20-50/h3-10,13-18,24,27-28,33,35-41,52,60-61H,11-12,19-23,25-26,50-51H2,1-2H3,(H,53,65)(H,54,66)(H,55,64)(H,56,62)(H,57,68)(H,58,63)(H,59,67)(H,69,70)","InChIKey":"KEKAEHDXIJNAIJ-UHFFFAOYNA-N","Average Mass":1033.23,"Monoisotopic Mass":1032.41974}
{"CAS":"940-71-6","Substance Name":"2,2,4,4,6,6-Hexachloro-1,3,5-triaza-2,4,6-triphosphorine","IUPAC Name":"2,2,4,4,6,6-Hexachloro-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine","Molecular Formula":"Cl6N3P3","SMILES":"ClP1(Cl)=NP(Cl)(Cl)=NP(Cl)(Cl)=N1","InChI":"InChI=1S/Cl6N3P3/c1-10(2)7-11(3,4)9-12(5,6)8-10","InChIKey":"UBIJTWDKTYCPMQ-UHFFFAOYSA-N","Average Mass":347.64,"Monoisotopic Mass":344.74362}
{"CAS":"65913-24-8","Substance Name":"1-(Ethylamino)-1-phenylacetone","Molecular Formula":"C11H15NO","SMILES":"CCNC(C(C)=O)C1=CC=CC=C1","InChI":"InChI=1/C11H15NO/c1-3-12-11(9(2)13)10-7-5-4-6-8-10/h4-8,11-12H,3H2,1-2H3","InChIKey":"GHVCNLDRNVGRJP-UHFFFAOYNA-N","Average Mass":177.247,"Monoisotopic Mass":177.11536}
{"CAS":"56084-15-2","Substance Name":"Epomediol","IUPAC Name":"1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol","Molecular Formula":"C10H18O3","SMILES":"CC1(C)OC2(C)C(O)CC1CC2O","InChI":"InChI=1/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3","InChIKey":"JSNQSLSBBZFGBM-UHFFFAOYSA-N","Average Mass":186.251,"Monoisotopic Mass":186.12559}
{"CAS":"29565-35-3","Substance Name":"Bufadienolide","IUPAC Name":"Bufanolide","Molecular Formula":"C24H38O2","SMILES":"[H][C@@]1(CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@]1([H])CCC(=O)OC1","InChI":"InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1","InChIKey":"PXOHOSHERMSUCD-YQMMVUDVSA-N","Average Mass":358.566,"Monoisotopic Mass":358.28718}
{"CAS":"13813-42-8","Substance Name":"Erbium iodide (ErI3)","IUPAC Name":"Erbium triiodide","Molecular Formula":"ErI3","SMILES":"I[Er](I)I","InChI":"InChI=1S/Er.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"OKVQKDALNLHZLB-UHFFFAOYSA-K","Average Mass":547.972,"Monoisotopic Mass":546.64371}
{"CAS":"NOCAS_864944","Substance Name":"3-(Diethylamino)propyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate","IUPAC Name":"3-(Diethylamino)propyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate","Molecular Formula":"C21H31NO2","SMILES":"CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C1=CC=CC=C1","InChI":"InChI=1/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3","InChIKey":"BDNMABJZSXTKAQ-UHFFFAOYSA-N","Average Mass":329.484,"Monoisotopic Mass":329.23548}
{"CAS":"28657-80-9","Substance Name":"Cinoxacin","IUPAC Name":"1-Ethyl-4-oxo-1,4-dihydro-7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid","Molecular Formula":"C12H10N2O5","SMILES":"CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12","InChI":"InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)","InChIKey":"VDUWPHTZYNWKRN-UHFFFAOYSA-N","Average Mass":262.221,"Monoisotopic Mass":262.05897}
{"CAS":"628263-22-9","Substance Name":"KM-233","IUPAC Name":"6,6,9-Trimethyl-3-(2-phenylpropan-2-yl)-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol","Molecular Formula":"C25H30O2","SMILES":"CC1=CCC2C(C1)C1=C(O)C=C(C=C1OC2(C)C)C(C)(C)C1=CC=CC=C1","InChI":"InChI=1S/C25H30O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h6-11,14-15,19-20,26H,12-13H2,1-5H3","InChIKey":"GZYXCXRHVALIJD-UHFFFAOYSA-N","Average Mass":362.513,"Monoisotopic Mass":362.22458}
{"CAS":"6023-73-0","Substance Name":"rel-(3aR,7aR)-3a-(3,4-Dimethoxyphenyl)octahydro-1-methyl-6H-indol-6-one","IUPAC Name":"(3aR,7aR)-3a-(3,4-Dimethoxyphenyl)-1-methyloctahydro-6H-indol-6-one","Molecular Formula":"C17H23NO3","SMILES":"COC1=CC=C(C=C1OC)[C@@]12CCN(C)[C@@H]1CC(=O)CC2","InChI":"InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m1/s1","InChIKey":"DAHIQPJTGIHDGO-IAGOWNOFSA-N","Average Mass":289.375,"Monoisotopic Mass":289.16779}
{"CAS":"553-70-8","Substance Name":"Magnesium dibenzoate","IUPAC Name":"Magnesium dibenzoate","Molecular Formula":"C14H10MgO4","SMILES":"[Mg++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1","InChI":"InChI=1S/2C7H6O2.Mg/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2","InChIKey":"PJJZFXPJNUVBMR-UHFFFAOYSA-L","Average Mass":266.535,"Monoisotopic Mass":266.04295}
{"CAS":"58749-22-7","Substance Name":"3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone","IUPAC Name":"(2E)-3-[4-Hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one","Molecular Formula":"C21H22O4","SMILES":"COC1=C(\\C=C\\C(=O)C2=CC=C(O)C=C2)C=C(C(O)=C1)C(C)(C)C=C","InChI":"InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+","InChIKey":"KAZSKMJFUPEHHW-DHZHZOJOSA-N","Average Mass":338.403,"Monoisotopic Mass":338.15181}
{"CAS":"13470-18-3","Substance Name":"Uranyl hydroxide","Molecular Formula":"H2O4U","SMILES":"[H+].[H+].O=[U--](=O)(=O)=O","InChI":"InChI=1S/4O.U/q;;;;-2/p+2","InChIKey":"WPZXCTFOKRUCDB-UHFFFAOYSA-P","Average Mass":304.041,"Monoisotopic Mass":304.0461}
{"CAS":"302-76-1","Substance Name":"17-Methylestradiol","IUPAC Name":"17alpha-Methylestra-1(10),2,4-triene-3,17beta-diol","Molecular Formula":"C19H26O2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1","InChIKey":"JXQJDYXWHSVOEF-GFEQUFNTSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"12359-72-7","Substance Name":"Aluminium chlorohydroxide","IUPAC Name":"Aluminiumato chlorido hydroxido--waterato (2/1/5/2)","Molecular Formula":"Al2ClH9O7","SMILES":"O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Cl-]","InChI":"InChI=1S/2Al.ClH.7H2O/h;;1H;7*1H2/q2*+3;;;;;;;;/p-6","InChIKey":"LVYZJEPLMYTTGH-UHFFFAOYSA-H","Average Mass":210.48,"Monoisotopic Mass":209.96676}
{"CAS":"3424-21-3","Substance Name":"Triisopropylamine","IUPAC Name":"N,N-Di(propan-2-yl)propan-2-amine","Molecular Formula":"C9H21N","SMILES":"CC(C)N(C(C)C)C(C)C","InChI":"InChI=1S/C9H21N/c1-7(2)10(8(3)4)9(5)6/h7-9H,1-6H3","InChIKey":"RKBCYCFRFCNLTO-UHFFFAOYSA-N","Average Mass":143.274,"Monoisotopic Mass":143.1674}
{"CAS":"1344-58-7","Substance Name":"Uranium trioxide","IUPAC Name":"Tris(oxido)uranium","Molecular Formula":"O3U","SMILES":"O=[U](=O)=O","InChI":"InChI=1S/3O.U","InChIKey":"JCMLRUNDSXARRW-UHFFFAOYSA-N","Average Mass":286.026,"Monoisotopic Mass":286.03553}
{"CAS":"889098-19-5","Substance Name":"Spiropreussione A","Molecular Formula":"C19H12O5","SMILES":"OC1C=CC2(OC3=CC=CC4=C3C(O2)=CC=C4)C11C(=O)C=CC1=O","InChI":"InChI=1/C19H12O5/c20-14-7-8-15(21)19(14)16(22)9-10-18(19)23-12-5-1-3-11-4-2-6-13(24-18)17(11)12/h1-10,16,22H","InChIKey":"SPLMWEYFKZYLOY-UHFFFAOYNA-N","Average Mass":320.3,"Monoisotopic Mass":320.06847}
{"CAS":"925705-41-5","Substance Name":"Arsenicin A","IUPAC Name":"2,4,6-Trioxa-1,3,5,7-tetraarsatricyclo[3.3.1.1~3,7~]decane","Molecular Formula":"C3H6As4O3","SMILES":"C1[As]2C[As]3O[As]1C[As](O2)O3","InChI":"InChI=1S/C3H6As4O3/c1-4-2-6-9-5(1)3-7(8-4)10-6/h1-3H2","InChIKey":"MHYDZXIVBJPPAM-UHFFFAOYSA-N","Average Mass":389.764,"Monoisotopic Mass":389.71807}
{"CAS":"594-19-4","Substance Name":"Lithium, (1,1-dimethylethyl)-","IUPAC Name":"tert-Butyllithium","Molecular Formula":"C4H9Li","SMILES":"[Li]C(C)(C)C","InChI":"InChI=1S/C4H9.Li/c1-4(2)3;/h1-3H3;","InChIKey":"BKDLGMUIXWPYGD-UHFFFAOYSA-N","Average Mass":64.06,"Monoisotopic Mass":64.08643}
{"CAS":"473-98-3","Substance Name":"(+)-Betulin","IUPAC Name":"Lup-20(29)-ene-3beta,28-diol","Molecular Formula":"C30H50O2","SMILES":"[H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C","InChI":"InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1","InChIKey":"FVWJYYTZTCVBKE-ROUWMTJPSA-N","Average Mass":442.728,"Monoisotopic Mass":442.38108}
{"CAS":"20716-41-0","Substance Name":"1-(4-hydroxy-3-methoxy-5-nitrophenyl)ethanone","IUPAC Name":"1-(4-Hydroxy-3-methoxy-5-nitrophenyl)ethan-1-one","Molecular Formula":"C9H9NO5","SMILES":"COC1=CC(=CC(=C1O)[N+]([O-])=O)C(C)=O","InChI":"InChI=1S/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(12)8(4-6)15-2/h3-4,12H,1-2H3","InChIKey":"PGKVPHVPNDBJTO-UHFFFAOYSA-N","Average Mass":211.173,"Monoisotopic Mass":211.04807}
{"CAS":"68333-79-9","Substance Name":"Ammonium polyphosphates"}
{"CAS":"160415-07-6","Substance Name":"SCH 50911","IUPAC Name":"[(2S)-5,5-Dimethylmorpholin-2-yl]acetic acid--hydrogen chloride (1/1)","Molecular Formula":"C8H16ClNO3","SMILES":"Cl.CC1(C)CO[C@@H](CC(O)=O)CN1","InChI":"InChI=1S/C8H15NO3.ClH/c1-8(2)5-12-6(4-9-8)3-7(10)11;/h6,9H,3-5H2,1-2H3,(H,10,11);1H/t6-;/m0./s1","InChIKey":"QYYBBASPKHNBKA-RGMNGODLSA-N","Average Mass":209.67,"Monoisotopic Mass":209.08187}
{"CAS":"22457-89-2","Substance Name":"Benfotiamine","IUPAC Name":"S-[2-{[(4-Amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-(phosphonooxy)pent-2-en-3-yl] benzenecarbothioate","Molecular Formula":"C19H23N4O6PS","SMILES":"CC(N(CC1=C(N)N=C(C)N=C1)C=O)=C(CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)","InChIKey":"BTNNPSLJPBRMLZ-UHFFFAOYSA-N","Average Mass":466.45,"Monoisotopic Mass":466.10759}
{"CAS":"3373-53-3","Substance Name":"Isoguanine","IUPAC Name":"6-Amino-1,7-dihydro-2H-purin-2-one","Molecular Formula":"C5H5N5O","SMILES":"NC1=C2NC=NC2=NC(=O)N1","InChI":"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)","InChIKey":"DRAVOWXCEBXPTN-UHFFFAOYSA-N","Average Mass":151.129,"Monoisotopic Mass":151.04941}
{"CAS":"705-60-2","Substance Name":"1-Phenyl-2-nitropropene","IUPAC Name":"(2-Nitroprop-1-en-1-yl)benzene","Molecular Formula":"C9H9NO2","SMILES":"CC(=CC1=CC=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3","InChIKey":"WGSVFWFSJDAYBM-UHFFFAOYSA-N","Average Mass":163.176,"Monoisotopic Mass":163.06333}
{"CAS":"69587-11-7","Substance Name":"4-Iodo-2,5-dimethoxy-beta-phenethylamine","IUPAC Name":"2-(4-Iodo-2,5-dimethoxyphenyl)ethan-1-amine","Molecular Formula":"C10H14INO2","SMILES":"COC1=CC(I)=C(OC)C=C1CCN","InChI":"InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3","InChIKey":"PQHQBRJAAZQXHL-UHFFFAOYSA-N","Average Mass":307.131,"Monoisotopic Mass":307.00692}
{"CAS":"1245-15-4","Substance Name":"Retusine","IUPAC Name":"2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C19H18O7","SMILES":"COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1","InChI":"InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3","InChIKey":"HHGPYJLEJGNWJA-UHFFFAOYSA-N","Average Mass":358.346,"Monoisotopic Mass":358.10525}
{"CAS":"458-36-6","Substance Name":"2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-","IUPAC Name":"3-(4-Hydroxy-3-methoxyphenyl)prop-2-enal","Molecular Formula":"C10H10O3","SMILES":"COC1=C(O)C=CC(C=CC=O)=C1","InChI":"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3","InChIKey":"DKZBBWMURDFHNE-UHFFFAOYSA-N","Average Mass":178.187,"Monoisotopic Mass":178.06299}
{"CAS":"207740-30-5","Substance Name":"2-{2,5-Dimethoxy-4-[(2-methoxyethyl)sulfanyl]phenyl}ethan-1-amine","IUPAC Name":"2-{2,5-Dimethoxy-4-[(2-methoxyethyl)sulfanyl]phenyl}ethan-1-amine","Molecular Formula":"C13H21NO3S","SMILES":"COCCSC1=C(OC)C=C(CCN)C(OC)=C1","InChI":"InChI=1S/C13H21NO3S/c1-15-6-7-18-13-9-11(16-2)10(4-5-14)8-12(13)17-3/h8-9H,4-7,14H2,1-3H3","InChIKey":"PYJLRNOGMKMRTK-UHFFFAOYSA-N","Average Mass":271.38,"Monoisotopic Mass":271.12421}
{"CAS":"54-95-5","Substance Name":"Pentylenetetrazol","IUPAC Name":"6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine","Molecular Formula":"C6H10N4","SMILES":"C1CCN2N=NN=C2CC1","InChI":"InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2","InChIKey":"CWRVKFFCRWGWCS-UHFFFAOYSA-N","Average Mass":138.174,"Monoisotopic Mass":138.09055}
{"CAS":"1354631-26-7","Substance Name":"STS 135","IUPAC Name":"N-(Adamantan-1-yl)-1-(5-fluoropentyl)-1H-indole-3-carboxamide","Molecular Formula":"C24H31FN2O","SMILES":"[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)C1=CN(CCCCCF)C2=CC=CC=C12","InChI":"InChI=1S/C24H31FN2O/c25-8-4-1-5-9-27-16-21(20-6-2-3-7-22(20)27)23(28)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-3,6-7,16-19H,1,4-5,8-15H2,(H,26,28)","InChIKey":"COYHGVCHRRXECF-UHFFFAOYSA-N","Average Mass":382.523,"Monoisotopic Mass":382.24204}
{"CAS":"145155-23-3","Substance Name":"Interferon beta-1b"}
{"CAS":"576-68-1","Substance Name":"Mannomustine","IUPAC Name":"1,6-Bis[(2-chloroethyl)amino]-1,6-dideoxy-D-mannitol","Molecular Formula":"C10H22Cl2N2O4","SMILES":"O[C@H](CNCCCl)[C@@H](O)[C@H](O)[C@H](O)CNCCCl","InChI":"InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2/t7-,8-,9-,10-/m1/s1","InChIKey":"MQXVYODZCMMZEM-ZYUZMQFOSA-N","Average Mass":305.2,"Monoisotopic Mass":304.09566}
{"CAS":"6163-66-2","Substance Name":"Di-tert-butyl ether","IUPAC Name":"2-tert-Butoxy-2-methylpropane","Molecular Formula":"C8H18O","SMILES":"CC(C)(C)OC(C)(C)C","InChI":"InChI=1S/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H3","InChIKey":"AQEFLFZSWDEAIP-UHFFFAOYSA-N","Average Mass":130.231,"Monoisotopic Mass":130.13576}
{"CAS":"134869-15-1","Substance Name":"Lactimidomycin","Molecular Formula":"C26H35NO6","SMILES":"C[C@@H](\\C=C(/C)[C@@H]1OC(=O)\\C=C\\CC\\C=C\\C=C/[C@@H]1C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1","InChI":"InChI=1/C26H35NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8-12,17-18,20-21,26,28H,5,7,13-16H2,1-3H3,(H,27,30,31)/b6-4+,10-8-,11-9+,19-12+/t17-,18-,21+,26+/s2","InChIKey":"OYOKHBHOTQDIPM-AVQYYSPTNA-N","Average Mass":457.567,"Monoisotopic Mass":457.24644}
{"CAS":"7782-89-0","Substance Name":"Lithium amide","IUPAC Name":"Lithium azanide","Molecular Formula":"H2LiN","SMILES":"[Li+].[NH2-]","InChI":"InChI=1S/Li.H2N/h;1H2/q+1;-1","InChIKey":"AFRJJFRNGGLMDW-UHFFFAOYSA-N","Average Mass":22.96,"Monoisotopic Mass":23.03473}
{"CAS":"565-69-5","Substance Name":"2-Methyl-3-pentanone","IUPAC Name":"2-Methylpentan-3-one","Molecular Formula":"C6H12O","SMILES":"CCC(=O)C(C)C","InChI":"InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3","InChIKey":"HYTRYEXINDDXJK-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"10049-14-6","Substance Name":"Uranium tetrafluoride","IUPAC Name":"Uranium(4+) tetrafluoride","Molecular Formula":"F4U","SMILES":"F[U](F)(F)F","InChI":"InChI=1S/4FH.U/h4*1H;/q;;;;+4/p-4","InChIKey":"MZFRHHGRNOIMLW-UHFFFAOYSA-J","Average Mass":314.02252,"Monoisotopic Mass":314.0444}
{"CAS":"26304-61-0","Substance Name":"Azepindole","IUPAC Name":"2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,2-a]indole","Molecular Formula":"C12H14N2","SMILES":"C1CNCC2=CC3=CC=CC=C3N2C1","InChI":"InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2","InChIKey":"FEJCIXJKPISCJV-UHFFFAOYSA-N","Average Mass":186.258,"Monoisotopic Mass":186.1157}
{"CAS":"34826-64-7","Substance Name":"2,4-Bis(4-hydroxybenzyl)phenol","IUPAC Name":"4,4'-[(4-Hydroxy-1,3-phenylene)bis(methylene)]diphenol","Molecular Formula":"C20H18O3","SMILES":"OC1=CC=C(CC2=CC(CC3=CC=C(O)C=C3)=C(O)C=C2)C=C1","InChI":"InChI=1S/C20H18O3/c21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15/h1-10,13,21-23H,11-12H2","InChIKey":"YQOVRUAPWCGSLC-UHFFFAOYSA-N","Average Mass":306.361,"Monoisotopic Mass":306.12559}
{"CAS":"656247-17-5","Substance Name":"Nintedanib","Molecular Formula":"C31H33N5O4","SMILES":"COC(=O)C1=CC=C2C(NC(=O)\\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1","InChI":"InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-","InChIKey":"XZXHXSATPCNXJR-ZIADKAODSA-N","Average Mass":539.636,"Monoisotopic Mass":539.25325}
{"CAS":"12143-72-5","Substance Name":"Tantalum sulfide (TaS2)","IUPAC Name":"Bis(sulfido)tantalum","Molecular Formula":"S2Ta","SMILES":"S=[Ta]=S","InChI":"InChI=1S/2S.Ta","InChIKey":"FAWYJKSBSAKOFP-UHFFFAOYSA-N","Average Mass":245.07,"Monoisotopic Mass":244.89214}
{"CAS":"919-16-4","Substance Name":"1,2,3-Propanetricarboxylic acid, 2-hydroxy-, lithium salt (1:3)","IUPAC Name":"Trilithium 2-hydroxypropane-1,2,3-tricarboxylate","Molecular Formula":"C6H5Li3O7","SMILES":"[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O","InChI":"InChI=1S/C6H8O7.3Li/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3","InChIKey":"WJSIUCDMWSDDCE-UHFFFAOYSA-K","Average Mass":209.92,"Monoisotopic Mass":210.05154}
{"CAS":"287383-59-9","Substance Name":"scriptaid","IUPAC Name":"6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-hydroxyhexanamide","Molecular Formula":"C18H18N2O4","SMILES":"ONC(=O)CCCCCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O","InChI":"InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)","InChIKey":"JTDYUFSDZATMKU-UHFFFAOYSA-N","Average Mass":326.352,"Monoisotopic Mass":326.12666}
{"CAS":"623-26-7","Substance Name":"1,4-Benzenedicarbonitrile","IUPAC Name":"Benzene-1,4-dicarbonitrile","Molecular Formula":"C8H4N2","SMILES":"N#CC1=CC=C(C=C1)C#N","InChI":"InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H","InChIKey":"BHXFKXOIODIUJO-UHFFFAOYSA-N","Average Mass":128.134,"Monoisotopic Mass":128.03745}
{"CAS":"135-98-8","Substance Name":"sec-Butylbenzene","IUPAC Name":"(Butan-2-yl)benzene","Molecular Formula":"C10H14","SMILES":"CCC(C)C1=CC=CC=C1","InChI":"InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3","InChIKey":"ZJMWRROPUADPEA-UHFFFAOYSA-N","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"127-79-7","Substance Name":"Sulfamerazine","IUPAC Name":"4-Amino-N-(4-methylpyrimidin-2-yl)benzene-1-sulfonamide","Molecular Formula":"C11H12N4O2S","SMILES":"CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1","InChI":"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)","InChIKey":"QPPBRPIAZZHUNT-UHFFFAOYSA-N","Average Mass":264.3,"Monoisotopic Mass":264.0681}
{"CAS":"406683-36-1","Substance Name":"Autoinducer 2","Molecular Formula":"C5H8BO7","SMILES":"CC12OCC(O)C1(O)[O-][B+3]([O-])([O-])[O-]2","InChI":"InChI=1/C5H8BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-8H,2H2,1H3/q-1","InChIKey":"ASYLVAPSKVTKRN-UHFFFAOYNA-N","Average Mass":190.92,"Monoisotopic Mass":191.03686}
{"CAS":"524-03-8","Substance Name":"(S)-6,7-Dihydro-4,7-dimethyl-5H-2-pyrindine","Molecular Formula":"C10H13N","SMILES":"C[C@H]1CCC2=C(C)C=NC=C12","InChI":"InChI=1/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/s2","InChIKey":"ZHQQRIUYLMXDPP-JLDDOWRYNA-N","Average Mass":147.221,"Monoisotopic Mass":147.1048}
{"CAS":"1303-28-2","Substance Name":"Arsenic(V) pentoxide","IUPAC Name":"3-Oxo-1lambda~5~,3lambda~5~-diarsoxane-1,1,3-trione","Molecular Formula":"As2O5","SMILES":"O=[As](=O)O[As](=O)=O","InChI":"InChI=1S/As2O5/c3-1(4)7-2(5)6","InChIKey":"COHDHYZHOPQOFD-UHFFFAOYSA-N","Average Mass":229.838,"Monoisotopic Mass":229.81776}
{"CAS":"23930-19-0","Substance Name":"Alphaxalone","IUPAC Name":"3alpha-Hydroxy-5alpha-pregnane-11,20-dione","Molecular Formula":"C21H32O3","SMILES":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C","InChI":"InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1","InChIKey":"DUHUCHOQIDJXAT-OLVMNOGESA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"3690-10-6","Substance Name":"1-Pentofuranosylpyrimidin-2(1H)-one","IUPAC Name":"1-beta-D-Ribofuranosylpyrimidin-2(1H)-one","Molecular Formula":"C9H12N2O5","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC=NC1=O","InChI":"InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1","InChIKey":"RPQZTTQVRYEKCR-WCTZXXKLSA-N","Average Mass":228.204,"Monoisotopic Mass":228.07462}
{"CAS":"NOCAS_1336341","Substance Name":"Mirubactin","Molecular Formula":"C26H32N6O11","SMILES":"NC(N)=NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@H](CCCN(OC(=O)C1=C(O)C(O)=CC=C1)C=O)C(O)=O","InChI":"InChI=1S/C26H32N6O11/c27-26(28)29-11-3-7-16(30-22(38)14-5-1-9-18(34)20(14)36)23(39)31-17(24(40)41)8-4-12-32(13-33)43-25(42)15-6-2-10-19(35)21(15)37/h1-2,5-6,9-10,13,16-17,34-37H,3-4,7-8,11-12H2,(H,30,38)(H,31,39)(H,40,41)(H4,27,28,29)/t16-,17-/m1/s1","InChIKey":"JANBVBCLMZUUHR-IAGOWNOFSA-N","Average Mass":604.573,"Monoisotopic Mass":604.21291}
{"CAS":"54501-79-0","Substance Name":"3,3'-Dihexyl-2,2'-oxacarbocyanine","IUPAC Name":"3-Hexyl-2-[(1E,3E)-3-(3-hexyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium","Molecular Formula":"C29H37N2O2","SMILES":"CCCCCCN1\\C(OC2=CC=CC=C12)=C/C=C/C1=[N+](CCCCCC)C2=CC=CC=C2O1","InChI":"InChI=1S/C29H37N2O2/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3/q+1","InChIKey":"GKLGUKVTTNJEBK-UHFFFAOYSA-N","Average Mass":445.626,"Monoisotopic Mass":445.28496}
{"CAS":"172335-35-2","Substance Name":"Oxatetrazole","Molecular Formula":"N4O","SMILES":"O1N=NN=N1","InChI":"InChI=1S/N4O/c1-2-4-5-3-1","InChIKey":"IVYVEXWXPMKAAP-UHFFFAOYSA-N","Average Mass":72.027,"Monoisotopic Mass":72.00721}
{"CAS":"518-82-1","Substance Name":"Emodin","IUPAC Name":"1,3,8-Trihydroxy-6-methylanthracene-9,10-dione","Molecular Formula":"C15H10O5","SMILES":"CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1","InChI":"InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3","InChIKey":"RHMXXJGYXNZAPX-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"10294-27-6","Substance Name":"Gold bromide (AuBr)","IUPAC Name":"Gold(1+) bromide","Molecular Formula":"AuBr","SMILES":"Br[Au]","InChI":"InChI=1S/Au.BrH/h;1H/q+1;/p-1","InChIKey":"PMCMJPXEJUKOAO-UHFFFAOYSA-M","Average Mass":276.871,"Monoisotopic Mass":275.88491}
{"CAS":"28279-72-3","Substance Name":"5,7-Dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one","IUPAC Name":"5,7-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-6-yl beta-D-glucopyranoside","Molecular Formula":"C21H20O10","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C3=C(OC(=CC3=O)C3=CC=CC=C3)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2/t14-,16-,18+,19-,21+/m1/s1","InChIKey":"WTYYPLMAODUDGW-QOUKUZOOSA-N","Average Mass":432.381,"Monoisotopic Mass":432.10565}
{"CAS":"5633-20-5","Substance Name":"Oxybutynin","IUPAC Name":"4-(Diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate","Molecular Formula":"C22H31NO3","SMILES":"CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3","InChIKey":"XIQVNETUBQGFHX-UHFFFAOYSA-N","Average Mass":357.494,"Monoisotopic Mass":357.23039}
{"CAS":"742092-03-1","Substance Name":"Vintafolide","Molecular Formula":"C86H109N21O26S2","SMILES":"[H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@H]5CN(C[C@](O)(CC)C5)CCC5=C4NC4=CC=CC=C54)C(=O)OC)N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)NC3=O)C=C1)C(O)=O)C(O)=O","InChI":"InChI=1S/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56(73(123)124)100-70(119)55(33-62(113)114)99-69(118)54(32-61(111)112)98-67(116)51(14-10-24-90-79(87)88)96-68(117)53(31-60(109)110)94-59(108)20-19-52(72(121)122)97-66(115)43-15-17-44(18-16-43)91-37-45-38-92-65-63(93-45)71(120)102-80(89)101-65/h8-9,11-13,15-18,22,30,34,38,42,51-56,74-76,91,95,125,129-130H,6-7,10,14,19-21,23-29,31-33,35-37,39-41H2,1-5H3,(H,94,108)(H,96,117)(H,97,115)(H,98,116)(H,99,118)(H,100,119)(H,103,126)(H,104,128)(H,109,110)(H,111,112)(H,113,114)(H,121,122)(H,123,124)(H4,87,88,90)(H3,89,92,101,102,120)/t42-,51-,52-,53-,54-,55-,56-,74-,75+,76+,82-,83+,84+,85-,86-/m0/s1","InChIKey":"KUZYSQSABONDME-QRLOMCMNSA-N","Average Mass":1917.06,"Monoisotopic Mass":1915.72941}
{"CAS":"497-23-4","Substance Name":"2(5H)-Furanone","IUPAC Name":"Furan-2(5H)-one","Molecular Formula":"C4H4O2","SMILES":"O=C1OCC=C1","InChI":"InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2","InChIKey":"VIHAEDVKXSOUAT-UHFFFAOYSA-N","Average Mass":84.074,"Monoisotopic Mass":84.02113}
{"CAS":"101477-55-8","Substance Name":"Lomerizine","IUPAC Name":"1-[Bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine","Molecular Formula":"C27H30F2N2O3","SMILES":"COC1=CC=C(CN2CCN(CC2)C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(OC)=C1OC","InChI":"InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3","InChIKey":"JQSAYKKFZOSZGJ-UHFFFAOYSA-N","Average Mass":468.545,"Monoisotopic Mass":468.22245}
{"CAS":"79855-88-2","Substance Name":"Trequinsin","IUPAC Name":"(2E)-9,10-Dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one","Molecular Formula":"C24H27N3O3","SMILES":"COC1=C(OC)C=C2C(CCN3C(=O)N(C)\\C(C=C23)=N\\C2=C(C)C=C(C)C=C2C)=C1","InChI":"InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+","InChIKey":"MCMSJVMUSBZUCN-YYDJUVGSSA-N","Average Mass":405.498,"Monoisotopic Mass":405.20524}
{"CAS":"7440-33-7","Substance Name":"Tungsten","IUPAC Name":"Tungsten","Molecular Formula":"W","SMILES":"[W]","InChI":"InChI=1S/W","InChIKey":"WFKWXMTUELFFGS-UHFFFAOYSA-N","Average Mass":183.84,"Monoisotopic Mass":183.95093}
{"CAS":"363-24-6","Substance Name":"Dinoprostone","IUPAC Name":"(5Z,13E,15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid","Molecular Formula":"C20H32O5","SMILES":"CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1","InChIKey":"XEYBRNLFEZDVAW-ARSRFYASSA-N","Average Mass":352.471,"Monoisotopic Mass":352.22497}
{"CAS":"1206880-66-1","Substance Name":"2-(5-{[(2S)-1-Acetyl-2,3-dihydro-1H-indol-2-yl]methoxy}-1-[4-(5-methoxy-2-pyrimidinyl)benzyl]-3-[(2-methyl-2-propanyl)sulfanyl]-1H-indol-2-yl)-2-methylpropanoic acid","Molecular Formula":"C39H42N4O5S","SMILES":"[H][C@@]1(COC2=CC3=C(C=C2)N(CC2=CC=C(C=C2)C2=NC=C(OC)C=N2)C(=C3SC(C)(C)C)C(C)(C)C(O)=O)CC2=C(C=CC=C2)N1C(C)=O","InChI":"InChI=1S/C39H42N4O5S/c1-24(44)43-28(18-27-10-8-9-11-32(27)43)23-48-29-16-17-33-31(19-29)34(49-38(2,3)4)35(39(5,6)37(45)46)42(33)22-25-12-14-26(15-13-25)36-40-20-30(47-7)21-41-36/h8-17,19-21,28H,18,22-23H2,1-7H3,(H,45,46)/t28-/m0/s1","InChIKey":"XTSOSRWDZSKOSB-NDEPHWFRSA-N","Average Mass":678.85,"Monoisotopic Mass":678.28759}
{"CAS":"6740-88-1","Substance Name":"Ketamine","IUPAC Name":"2-(2-Chlorophenyl)-2-(methylamino)cyclohexan-1-one","Molecular Formula":"C13H16ClNO","SMILES":"CNC1(CCCCC1=O)C1=C(Cl)C=CC=C1","InChI":"InChI=1/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3","InChIKey":"YQEZLKZALYSWHR-UHFFFAOYSA-N","Average Mass":237.73,"Monoisotopic Mass":237.09204}
{"CAS":"13434-13-4","Substance Name":"Actinonin","IUPAC Name":"(2R)-N~4~-Hydroxy-N~1~-{(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-pentylbutanediamide","Molecular Formula":"C19H35N3O5","SMILES":"CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO","InChI":"InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1","InChIKey":"XJLATMLVMSFZBN-VYDXJSESSA-N","Average Mass":385.505,"Monoisotopic Mass":385.25767}
{"CAS":"112111-43-0","Substance Name":"Armodafinil","IUPAC Name":"2-[(R)-Diphenylmethanesulfinyl]acetamide","Molecular Formula":"C15H15NO2S","SMILES":"NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1","InChIKey":"YFGHCGITMMYXAQ-LJQANCHMSA-N","Average Mass":273.35,"Monoisotopic Mass":273.08235}
{"CAS":"520-32-1","Substance Name":"Tricin","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O7","SMILES":"COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","InChIKey":"HRGUSFBJBOKSML-UHFFFAOYSA-N","Average Mass":330.292,"Monoisotopic Mass":330.07395}
{"CAS":"69004-04-2","Substance Name":"Toltrazuril sulfone","IUPAC Name":"1-Methyl-3-{3-methyl-4-[4-(trifluoromethanesulfonyl)phenoxy]phenyl}-1,3,5-triazinane-2,4,6-trione","Molecular Formula":"C18H14F3N3O6S","SMILES":"CN1C(=O)NC(=O)N(C1=O)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)C(C)=C1","InChI":"InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)","InChIKey":"VBUNOIXRZNJNAD-UHFFFAOYSA-N","Average Mass":457.38,"Monoisotopic Mass":457.05554}
{"CAS":"74806-04-5","Substance Name":"Carene"}
{"CAS":"NOCAS_1046829","Substance Name":"Diethylstilbestrol dilaurate","Molecular Formula":"C42H64O4","SMILES":"CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C(\\CC)=C(/CC)C1=CC=C(OC(=O)CCCCCCCCCCC)C=C1","InChI":"InChI=1S/C42H64O4/c1-5-9-11-13-15-17-19-21-23-25-41(43)45-37-31-27-35(28-32-37)39(7-3)40(8-4)36-29-33-38(34-30-36)46-42(44)26-24-22-20-18-16-14-12-10-6-2/h27-34H,5-26H2,1-4H3/b40-39+","InChIKey":"GEWSRLGHTICJOA-XQQUEIPISA-N","Average Mass":632.97,"Monoisotopic Mass":632.48046}
{"CAS":"56602-33-6","Substance Name":"Tri(dimethylamino)benzotriazol-1-yloxyphosphonium hexafluorophosphate","IUPAC Name":"[(1H-Benzotriazol-1-yl)oxy][tris(dimethylamino)]phosphanium hexafluoridophosphate(1-)","Molecular Formula":"C12H22F6N6OP2","SMILES":"F[P-](F)(F)(F)(F)F.CN(C)[P+](ON1N=NC2=CC=CC=C12)(N(C)C)N(C)C","InChI":"InChI=1S/C12H22N6OP.F6P/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18;1-7(2,3,4,5)6/h7-10H,1-6H3;/q+1;-1","InChIKey":"MGEVGECQZUIPSV-UHFFFAOYSA-N","Average Mass":442.287,"Monoisotopic Mass":442.12345}
{"CAS":"563-71-3","Substance Name":"Iron(II) carbonate","IUPAC Name":"Iron(2+) carbonate","Molecular Formula":"CFeO3","SMILES":"[Fe++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"RAQDACVRFCEPDA-UHFFFAOYSA-L","Average Mass":115.853,"Monoisotopic Mass":115.91968}
{"CAS":"17692-22-7","Substance Name":"Metizoline","IUPAC Name":"2-[(2-Methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole","Molecular Formula":"C13H14N2S","SMILES":"CC1=C(CC2=NCCN2)C2=CC=CC=C2S1","InChI":"InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)","InChIKey":"NDNKHWUXXOFHTD-UHFFFAOYSA-N","Average Mass":230.33,"Monoisotopic Mass":230.08777}
{"CAS":"71496-78-1","Substance Name":"Aluminum lanthanum oxide (AlLaO3), labeled with oxygen-17"}
{"CAS":"NOCAS_1045727","Substance Name":"Heyneanine","Molecular Formula":"C21H26N2O3","SMILES":"[H][C@]1(C[C@@H]2CN3CCC4=C(NC5=CC=CC=C45)[C@](C2)(C(=O)OC)[C@@]13[H])[C@@H](C)O","InChI":"InChI=1/C21H26N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,12-13,16,19,22,24H,7-11H2,1-2H3/t12-,13+,16+,19-,21+/s2","InChIKey":"VGDQBNXQAOYMPS-VNVVGGJPNA-N","Average Mass":354.45,"Monoisotopic Mass":354.19434}
{"CAS":"7631-97-2","Substance Name":"Sodium fluorophosphate"}
{"CAS":"1253291-12-1","Substance Name":"[4-(Difluoromethoxy)-3-(2-pyridinylethynyl)phenyl](5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methanone","Molecular Formula":"C22H15F2N3O2","SMILES":"FC(F)OC1=C(C=C(C=C1)C(=O)N1CC2=CC=CN=C2C1)C#CC1=NC=CC=C1","InChI":"InChI=1S/C22H15F2N3O2/c23-22(24)29-20-9-7-16(12-15(20)6-8-18-5-1-2-10-25-18)21(28)27-13-17-4-3-11-26-19(17)14-27/h1-5,7,9-12,22H,13-14H2","InChIKey":"JITMSIRHBAVREW-UHFFFAOYSA-N","Average Mass":391.378,"Monoisotopic Mass":391.11323}
{"CAS":"547-64-8","Substance Name":"Methyl 2-hydroxypropanoate","IUPAC Name":"Methyl 2-hydroxypropanoate","Molecular Formula":"C4H8O3","SMILES":"COC(=O)C(C)O","InChI":"InChI=1/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3","InChIKey":"LPEKGGXMPWTOCB-UHFFFAOYSA-N","Average Mass":104.105,"Monoisotopic Mass":104.04734}
{"CAS":"166412-78-8","Substance Name":"Diisononyl cyclohexane-1,2-dicarboxylate"}
{"CAS":"66-56-8","Substance Name":"Phenol, 2,3-dinitro-","IUPAC Name":"2,3-Dinitrophenol","Molecular Formula":"C6H4N2O5","SMILES":"OC1=CC=CC(=C1[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H","InChIKey":"MHKBMNACOMRIAW-UHFFFAOYSA-N","Average Mass":184.107,"Monoisotopic Mass":184.01202}
{"CAS":"1998158-84-1","Substance Name":"Cloniprazepam","IUPAC Name":"5-(2-Chlorophenyl)-1-(cyclopropylmethyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C19H16ClN3O3","SMILES":"[O-][N+](=O)C1=CC=C2N(CC3CC3)C(=O)CN=C(C3=CC=CC=C3Cl)C2=C1","InChI":"InChI=1S/C19H16ClN3O3/c20-16-4-2-1-3-14(16)19-15-9-13(23(25)26)7-8-17(15)22(11-12-5-6-12)18(24)10-21-19/h1-4,7-9,12H,5-6,10-11H2","InChIKey":"CCSYKGYLSFXNTA-UHFFFAOYSA-N","Average Mass":369.81,"Monoisotopic Mass":369.08802}
{"CAS":"22840-46-6","Substance Name":"Californium(III) oxyfluoride","Molecular Formula":"CfFO","SMILES":"F[Cf]=O","InChI":"InChI=1S/Cf.FH.O/h;1H;/q+1;;/p-1","InChIKey":"SREMHHVAXFNDNA-UHFFFAOYSA-M","Average Mass":285.997,"Monoisotopic Mass":285.993}
{"CAS":"202844-10-8","Substance Name":"Indantadol","IUPAC Name":"N-(2,3-Dihydro-1H-inden-2-yl)glycinamide","Molecular Formula":"C11H14N2O","SMILES":"NCC(=O)NC1CC2=CC=CC=C2C1","InChI":"InChI=1S/C11H14N2O/c12-7-11(14)13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7,12H2,(H,13,14)","InChIKey":"UWPTYLJSWCCUFZ-UHFFFAOYSA-N","Average Mass":190.246,"Monoisotopic Mass":190.11061}
{"CAS":"87051-43-2","Substance Name":"Ritanserin","IUPAC Name":"6-(2-{4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one","Molecular Formula":"C27H25F2N3OS","SMILES":"CC1=C(CCN2CCC(CC2)=C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(=O)N2C=CSC2=N1","InChI":"InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3","InChIKey":"JUQLTPCYUFPYKE-UHFFFAOYSA-N","Average Mass":477.57,"Monoisotopic Mass":477.16864}
{"CAS":"91-23-6","Substance Name":"1-Methoxy-2-nitrobenzene","IUPAC Name":"1-Methoxy-2-nitrobenzene","Molecular Formula":"C7H7NO3","SMILES":"COC1=C(C=CC=C1)[N+]([O-])=O","InChI":"InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3","InChIKey":"CFBYEGUGFPZCNF-UHFFFAOYSA-N","Average Mass":153.137,"Monoisotopic Mass":153.04259}
{"CAS":"7681-49-4","Substance Name":"Sodium fluoride","IUPAC Name":"Sodium fluoride","Molecular Formula":"FNa","SMILES":"[F-].[Na+]","InChI":"InChI=1S/FH.Na/h1H;/q;+1/p-1","InChIKey":"PUZPDOWCWNUUKD-UHFFFAOYSA-M","Average Mass":41.98817,"Monoisotopic Mass":41.98817}
{"CAS":"3337-17-5","Substance Name":"1,4-Dihydropyridine","IUPAC Name":"1,4-Dihydropyridine","Molecular Formula":"C5H7N","SMILES":"C1C=CNC=C1","InChI":"InChI=1S/C5H7N/c1-2-4-6-5-3-1/h2-6H,1H2","InChIKey":"YNGDWRXWKFWCJY-UHFFFAOYSA-N","Average Mass":81.118,"Monoisotopic Mass":81.05785}
{"CAS":"114216-87-4","Substance Name":"(+)-Agelasimine B","Molecular Formula":"C27H45N5O","SMILES":"[H][C@]12CCCC(C)(C)[C@]1(O)CC[C@@H](C)[C@]2(C)CC\\C(C)=C\\CN1C=NC2=C1C(=N)N(C)CN2C","InChI":"InChI=1S/C27H45N5O/c1-19(12-16-32-17-29-24-22(32)23(28)30(6)18-31(24)7)10-14-26(5)20(2)11-15-27(33)21(26)9-8-13-25(27,3)4/h12,17,20-21,28,33H,8-11,13-16,18H2,1-7H3/b19-12+,28-23?/t20-,21-,26+,27+/m1/s1","InChIKey":"UMYDEMPHXCZYBB-SCWOSNGDSA-N","Average Mass":455.691,"Monoisotopic Mass":455.36241}
{"CAS":"191-28-6","Substance Name":"Dinaphthylene dioxide","IUPAC Name":"Xantheno[2,1,9,8-klmna]xanthene","Molecular Formula":"C20H10O2","SMILES":"O1C2=CC=CC3=C2C2=C(OC4=CC=CC5=C4C2=C1C=C5)C=C3","InChI":"InChI=1S/C20H10O2/c1-3-11-7-9-16-19-17(11)13(5-1)21-15-10-8-12-4-2-6-14(22-16)18(12)20(15)19/h1-10H","InChIKey":"AMDQVKPUZIXQFC-UHFFFAOYSA-N","Average Mass":282.298,"Monoisotopic Mass":282.06808}
{"CAS":"35575-96-3","Substance Name":"Azamethiphos","IUPAC Name":"S-[(6-Chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl phosphorothioate","Molecular Formula":"C9H10ClN2O5PS","SMILES":"COP(=O)(OC)SCN1C(=O)OC2=CC(Cl)=CN=C12","InChI":"InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3","InChIKey":"VNKBTWQZTQIWDV-UHFFFAOYSA-N","Average Mass":324.67,"Monoisotopic Mass":323.97366}
{"CAS":"20537-88-6","Substance Name":"Amifostine","IUPAC Name":"S-{2-[(3-Aminopropyl)amino]ethyl} dihydrogen phosphorothioate","Molecular Formula":"C5H15N2O3PS","SMILES":"NCCCNCCSP(O)(O)=O","InChI":"InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)","InChIKey":"JKOQGQFVAUAYPM-UHFFFAOYSA-N","Average Mass":214.22,"Monoisotopic Mass":214.0541}
{"CAS":"71203-35-5","Substance Name":"GTPase Inhibitor"}
{"CAS":"4267-81-6","Substance Name":"17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one azine","Molecular Formula":"C40H64N2O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C\\C(=N/N=C3\\C[C@]4([H])CC[C@@]5([H])[C@]6([H])CC[C@H](O)[C@@]6(C)CC[C@]5([H])[C@@]4(C)C[C@H]3C)[C@H](C)C[C@]12C","InChI":"InChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-13-35(43)37(29,3)17-15-31(27)39)19-33(23)41-42-34-20-26-8-10-28-30-12-14-36(44)38(30,4)18-16-32(28)40(26,6)22-24(34)2/h23-32,35-36,43-44H,7-22H2,1-6H3/b41-33+,42-34+/t23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,35+,36+,37+,38+,39+,40+/m1/s1","InChIKey":"BQDZMZRUXNFTQT-KSJDNICASA-N","Average Mass":604.964,"Monoisotopic Mass":604.49678}
{"CAS":"2871-66-1","Substance Name":"Coenzyme A, S-(3-hydroxybutanoate)","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} 3-hydroxybutanethioate (non-preferred name)","Molecular Formula":"C25H42N7O18P3S","SMILES":"[H]C(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O","InChI":"InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1","InChIKey":"QHHKKMYHDBRONY-RMNRSTNRSA-N","Average Mass":853.62,"Monoisotopic Mass":853.15199}
{"CAS":"12294-01-8","Substance Name":"Yttrium phosphide (YP)","IUPAC Name":"Phosphanylidyneyttrium","Molecular Formula":"PY","SMILES":"P#[Y]","InChI":"InChI=1S/P.Y","InChIKey":"DWDQAMUKGDBIGM-UHFFFAOYSA-N","Average Mass":119.8796,"Monoisotopic Mass":119.8796}
{"CAS":"4388-82-3","Substance Name":"Barbexaclone","IUPAC Name":"5-Ethyl-5-phenyl-1,3-diazinane-2,4,6-trione--(2S)-1-cyclohexyl-N-methylpropan-2-amine (1/1)","Molecular Formula":"C22H33N3O3","SMILES":"CN[C@@H](C)CC1CCCCC1.CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C12H12N2O3.C10H21N/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-9(11-2)8-10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H2,13,14,15,16,17);9-11H,3-8H2,1-2H3/t;9-/m.0/s1","InChIKey":"MJCBWPMBFCUHBP-NPULLEENSA-N","Average Mass":387.524,"Monoisotopic Mass":387.25219}
{"CAS":"20283-92-5","Substance Name":"Rosmarinic acid","IUPAC Name":"(2R)-3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid","Molecular Formula":"C18H16O8","SMILES":"OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1","InChIKey":"DOUMFZQKYFQNTF-WUTVXBCWSA-N","Average Mass":360.318,"Monoisotopic Mass":360.08452}
{"CAS":"722533-56-4","Substance Name":"(6R)-6-{2-[Ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol","Molecular Formula":"C30H38N2O2","SMILES":"CCNCCC1=CC=C(CN(CC)C2=CC(OC)=CC=C2[C@@H]2CCC3=C(C2)C=CC(O)=C3)C=C1","InChI":"InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1","InChIKey":"SIFNOOUKXBRGGB-AREMUKBSSA-N","Average Mass":458.646,"Monoisotopic Mass":458.29333}
{"CAS":"989-51-5","Substance Name":"(-)-Epigallocatechin gallate","IUPAC Name":"(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate","Molecular Formula":"C22H18O11","SMILES":"OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1","InChIKey":"WMBWREPUVVBILR-WIYYLYMNSA-N","Average Mass":458.375,"Monoisotopic Mass":458.08491}
{"CAS":"459-86-9","Substance Name":"Mitoguazone","IUPAC Name":"(2E)-2-[2-(2-Carbamimidoylhydrazinylidene)propylidene]hydrazine-1-carboximidamide","Molecular Formula":"C5H12N8","SMILES":"CC(\\C=N\\NC(N)=N)=NNC(N)=N","InChI":"InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3?","InChIKey":"MXWHMTNPTTVWDM-VEPASKNESA-N","Average Mass":184.207,"Monoisotopic Mass":184.11849}
{"CAS":"508-75-8","Substance Name":"Convallatoxin","IUPAC Name":"3beta-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide","Molecular Formula":"C29H42O10","SMILES":"[H][C@@]1(O[C@H]2CC[C@]3(C=O)[C@@]4([H])CC[C@]5(C)[C@H](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1","InChIKey":"HULMNSIAKWANQO-JQKSAQOKSA-N","Average Mass":550.645,"Monoisotopic Mass":550.2778}
{"CAS":"24991-52-4","Substance Name":"Poly(oxymethylene) dimethyl ether"}
{"CAS":"7481-89-2","Substance Name":"2',3'-Dideoxycytidine","IUPAC Name":"4-Amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2(1H)-one","Molecular Formula":"C9H13N3O3","SMILES":"NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1","InChI":"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1","InChIKey":"WREGKURFCTUGRC-POYBYMJQSA-N","Average Mass":211.221,"Monoisotopic Mass":211.09569}
{"CAS":"71276-43-2","Substance Name":"Quadazocine","Molecular Formula":"C25H37NO2","SMILES":"[H][C@]12CC3=C(C=C(O)C=C3)[C@](C)(CCN1C)[C@]2(C)CCC(=O)CCC1CCCC1","InChI":"InChI=1S/C25H37NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3/t23-,24+,25-/m1/s1","InChIKey":"LOYWOYCPSWPKFH-DSNGMDLFSA-N","Average Mass":383.576,"Monoisotopic Mass":383.28243}
{"CAS":"1801338-22-6","Substance Name":"AB-FUBICA","Molecular Formula":"C21H22FN3O2","SMILES":"CC(C)[C@H](NC(=O)C1=CN(CC2=CC=C(F)C=C2)C2=C1C=CC=C2)C(N)=O","InChI":"InChI=1S/C21H22FN3O2/c1-13(2)19(20(23)26)24-21(27)17-12-25(18-6-4-3-5-16(17)18)11-14-7-9-15(22)10-8-14/h3-10,12-13,19H,11H2,1-2H3,(H2,23,26)(H,24,27)/t19-/m0/s1","InChIKey":"KTVPQJSKKGZIEA-IBGZPJMESA-N","Average Mass":367.424,"Monoisotopic Mass":367.1696}
{"CAS":"2217-59-6","Substance Name":"Tetronal","IUPAC Name":"3,3-Di(ethanesulfonyl)pentane","Molecular Formula":"C9H20O4S2","SMILES":"CCC(CC)(S(=O)(=O)CC)S(=O)(=O)CC","InChI":"InChI=1S/C9H20O4S2/c1-5-9(6-2,14(10,11)7-3)15(12,13)8-4/h5-8H2,1-4H3","InChIKey":"VTZYVPLHCQBWSP-UHFFFAOYSA-N","Average Mass":256.38,"Monoisotopic Mass":256.0803}
{"CAS":"162401-32-3","Substance Name":"Roflumilast","IUPAC Name":"3-(Cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide","Molecular Formula":"C17H14Cl2F2N2O3","SMILES":"FC(F)OC1=CC=C(C=C1OCC1CC1)C(=O)NC1=C(Cl)C=NC=C1Cl","InChI":"InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)","InChIKey":"MNDBXUUTURYVHR-UHFFFAOYSA-N","Average Mass":403.21,"Monoisotopic Mass":402.03495}
{"CAS":"12597-04-5","Substance Name":"Trisulfane","IUPAC Name":"Trisulfane","Molecular Formula":"H2S3","SMILES":"SSS","InChI":"InChI=1S/H2S3/c1-3-2/h1-2H","InChIKey":"KBMBVTRWEAAZEY-UHFFFAOYSA-N","Average Mass":98.2,"Monoisotopic Mass":97.93186}
{"CAS":"2624-63-7","Substance Name":"Coproporphyrinogen III","IUPAC Name":"3,3',3'',3'''-(3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid","Molecular Formula":"C36H44N4O8","SMILES":"CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3","InChI":"InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)","InChIKey":"NIUVHXTXUXOFEB-UHFFFAOYSA-N","Average Mass":660.768,"Monoisotopic Mass":660.31591}
{"CAS":"294-90-6","Substance Name":"Cyclen","IUPAC Name":"1,4,7,10-Tetraazacyclododecane","Molecular Formula":"C8H20N4","SMILES":"C1CNCCNCCNCCN1","InChI":"InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2","InChIKey":"QBPPRVHXOZRESW-UHFFFAOYSA-N","Average Mass":172.276,"Monoisotopic Mass":172.1688}
{"CAS":"548-77-6","Substance Name":"Tectorigenin","IUPAC Name":"5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O6","SMILES":"COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O","InChI":"InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3","InChIKey":"OBBCRPUNCUPUOS-UHFFFAOYSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"4676-39-5","Substance Name":"1-(1,3-Benzodioxol-5-yl)acetone","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)propan-2-one","Molecular Formula":"C10H10O3","SMILES":"CC(=O)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3","InChIKey":"XIYKRJLTYKUWAM-UHFFFAOYSA-N","Average Mass":178.187,"Monoisotopic Mass":178.06299}
{"CAS":"54-28-4","Substance Name":"(+)-gamma-Tocopherol","IUPAC Name":"(2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol","Molecular Formula":"C28H48O2","SMILES":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1","InChI":"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1","InChIKey":"QUEDXNHFTDJVIY-DQCZWYHMSA-N","Average Mass":416.69,"Monoisotopic Mass":416.36543}
{"CAS":"534-26-9","Substance Name":"1H-Imidazole, 4,5-dihydro-2-methyl-","IUPAC Name":"2-Methyl-4,5-dihydro-1H-imidazole","Molecular Formula":"C4H8N2","SMILES":"CC1=NCCN1","InChI":"InChI=1S/C4H8N2/c1-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)","InChIKey":"VWSLLSXLURJCDF-UHFFFAOYSA-N","Average Mass":84.122,"Monoisotopic Mass":84.06875}
{"CAS":"15435-77-5","Substance Name":"Disilene","IUPAC Name":"Disilene","Molecular Formula":"H4Si2","SMILES":"[SiH2]=[SiH2]","InChI":"InChI=1S/H4Si2/c1-2/h1-2H2","InChIKey":"IKQCSDAPCHQIFR-UHFFFAOYSA-N","Average Mass":60.202,"Monoisotopic Mass":59.98515}
{"CAS":"87760-53-0","Substance Name":"Tandospirone","IUPAC Name":"(3aR,4S,7R,7aS)-2-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione","Molecular Formula":"C21H29N5O2","SMILES":"O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1","InChI":"InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-","InChIKey":"CEIJFEGBUDEYSX-FZDBZEDMSA-N","Average Mass":383.496,"Monoisotopic Mass":383.23212}
{"CAS":"1301-96-8","Substance Name":"Silver oxide (AgO)","IUPAC Name":"(Oxido)silver","Molecular Formula":"AgO","SMILES":"O=[Ag]","InChI":"InChI=1S/Ag.O","InChIKey":"OTCVAHKKMMUFAY-UHFFFAOYSA-N","Average Mass":123.867,"Monoisotopic Mass":122.9}
{"CAS":"80880-90-6","Substance Name":"Telenzepine","IUPAC Name":"3-Methyl-4-[(4-methylpiperazin-1-yl)acetyl]-4,9-dihydro-10H-thieno[3,4-b][1,5]benzodiazepin-10-one","Molecular Formula":"C19H22N4O2S","SMILES":"CN1CCN(CC(=O)N2C3=C(C)SC=C3C(=O)NC3=CC=CC=C23)CC1","InChI":"InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)","InChIKey":"VSWPGAIWKHPTKX-UHFFFAOYSA-N","Average Mass":370.47,"Monoisotopic Mass":370.14635}
{"CAS":"486-70-4","Substance Name":"Lupinine","IUPAC Name":"[(1R,9aR)-Octahydro-2H-quinolizin-1-yl]methanol","Molecular Formula":"C10H19NO","SMILES":"OC[C@@H]1CCCN2CCCC[C@H]12","InChI":"InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1","InChIKey":"HDVAWXXJVMJBAR-VHSXEESVSA-N","Average Mass":169.268,"Monoisotopic Mass":169.14666}
{"CAS":"855245-09-9","Substance Name":"5-Ethoxy-DMT","IUPAC Name":"2-(5-Ethoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C14H20N2O","SMILES":"CCOC1=CC2=C(NC=C2CCN(C)C)C=C1","InChI":"InChI=1S/C14H20N2O/c1-4-17-12-5-6-14-13(9-12)11(10-15-14)7-8-16(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3","InChIKey":"OSUDCFCSUHGWJF-UHFFFAOYSA-N","Average Mass":232.327,"Monoisotopic Mass":232.15756}
{"CAS":"1421373-65-0","Substance Name":"Osimertinib","Molecular Formula":"C28H33N7O2","SMILES":"COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=CC=CC=C23)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C","InChI":"InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)","InChIKey":"DUYJMQONPNNFPI-UHFFFAOYSA-N","Average Mass":499.619,"Monoisotopic Mass":499.26957}
{"CAS":"23564-05-8","Substance Name":"Thiophanate-methyl","IUPAC Name":"Dimethyl (1,2-phenylenedicarbamothioyl)biscarbamate","Molecular Formula":"C12H14N4O4S2","SMILES":"COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1","InChI":"InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)","InChIKey":"QGHREAKMXXNCOA-UHFFFAOYSA-N","Average Mass":342.39,"Monoisotopic Mass":342.04565}
{"CAS":"14636-12-5","Substance Name":"Terlipressin","IUPAC Name":"(2S)-1-{(4R,7S,10S,13S,16S,19R)-19-{2-[2-(2-Aminoacetamido)acetamido]acetamido}-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-\n5,8,11,14,17-pentaazacycloicosane-4-carbonyl}-N-{(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl}pyrrolidine-2-carboxamide (non-preferred name)","Molecular Formula":"C52H74N16O15S2","SMILES":"NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O","InChI":"InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1","InChIKey":"BENFXAYNYRLAIU-QSVFAHTRSA-N","Average Mass":1227.38,"Monoisotopic Mass":1226.4961}
{"CAS":"2778-04-3","Substance Name":"Endothion","IUPAC Name":"S-[(5-Methoxy-4-oxo-4H-pyran-2-yl)methyl] O,O-dimethyl phosphorothioate","Molecular Formula":"C9H13O6PS","SMILES":"COC1=COC(CSP(=O)(OC)OC)=CC1=O","InChI":"InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3","InChIKey":"YCAGGFXSFQFVQL-UHFFFAOYSA-N","Average Mass":280.23,"Monoisotopic Mass":280.01705}
{"CAS":"141-32-2","Substance Name":"Butyl acrylate","IUPAC Name":"Butyl prop-2-enoate","Molecular Formula":"C7H12O2","SMILES":"CCCCOC(=O)C=C","InChI":"InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3","InChIKey":"CQEYYJKEWSMYFG-UHFFFAOYSA-N","Average Mass":128.171,"Monoisotopic Mass":128.08373}
{"CAS":"60575-32-8","Substance Name":"Amezepine","IUPAC Name":"N-Methyl-2-(5-methyl-5H-dibenzo[b,f]azepin-10-yl)ethan-1-amine","Molecular Formula":"C18H20N2","SMILES":"CNCCC1=CC2=CC=CC=C2N(C)C2=CC=CC=C12","InChI":"InChI=1S/C18H20N2/c1-19-12-11-14-13-15-7-3-5-9-17(15)20(2)18-10-6-4-8-16(14)18/h3-10,13,19H,11-12H2,1-2H3","InChIKey":"MHBXHCOUWYQAFZ-UHFFFAOYSA-N","Average Mass":264.372,"Monoisotopic Mass":264.16265}
{"CAS":"100729-05-3","Substance Name":"Lithium polonide","Molecular Formula":"Li2Po","SMILES":"[Li+].[Li+].[Po--]","InChI":"InChI=1S/2Li.Po/q2*+1;-2","InChIKey":"VPGVTSLYYUMNCH-UHFFFAOYSA-N","Average Mass":222.88,"Monoisotopic Mass":223.032}
{"CAS":"14324-55-1","Substance Name":"Zinc diethyldithiocarbamate","IUPAC Name":"Zinc bis(diethylcarbamodithioate)","Molecular Formula":"C10H20N2S4Zn","SMILES":"[Zn++].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S","InChI":"InChI=1S/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2","InChIKey":"RKQOSDAEEGPRER-UHFFFAOYSA-L","Average Mass":361.9,"Monoisotopic Mass":359.98007}
{"CAS":"219846-31-8","Substance Name":"5-(3-Methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3(2H)-ylidene)-1,6-naphthyridin-2(3H)-one","IUPAC Name":"5-(3-Methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3(2H)-ylidene)-1,6-naphthyridin-2(3H)-one","Molecular Formula":"C18H14N4O3","SMILES":"COC1=CC=CC(=C1)C1=NC=CC2=NC(=O)C(C=C12)=C1NOC(C)=N1","InChI":"InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9,22H,1-2H3","InChIKey":"WGYFOULGDSVRPD-UHFFFAOYSA-N","Average Mass":334.335,"Monoisotopic Mass":334.10659}
{"CAS":"60398-22-3","Substance Name":"(3-(N-Methylcarbamoyloxy)phenyl)diethylmethylammonium iodide","IUPAC Name":"N,N-Diethyl-N-methyl-3-[(methylcarbamoyl)oxy]anilinium iodide","Molecular Formula":"C13H21IN2O2","SMILES":"[I-].CC[N+](C)(CC)C1=CC(OC(=O)NC)=CC=C1","InChI":"InChI=1S/C13H20N2O2.HI/c1-5-15(4,6-2)11-8-7-9-12(10-11)17-13(16)14-3;/h7-10H,5-6H2,1-4H3;1H","InChIKey":"XYPQGNNSAIEXIS-UHFFFAOYSA-N","Average Mass":364.227,"Monoisotopic Mass":364.06477}
{"CAS":"296774-13-5","Substance Name":"11C DASB","IUPAC Name":"3-Amino-4-{[2-({methyl[(~11~C)methyl]amino}methyl)phenyl]sulfanyl}benzonitrile","Molecular Formula":"C15[11C]H17N3S","SMILES":"CN([11CH3])CC1=CC=CC=C1SC1=CC=C(C=C1N)C#N","InChI":"InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3/i1-1","InChIKey":"UVWLEPXXYOYDGR-BJUDXGSMSA-N","Average Mass":282.39,"Monoisotopic Mass":282.12575}
{"CAS":"163686-95-1","Substance Name":"Copper oxide (Cu2O3)","Molecular Formula":"Cu2O3","SMILES":"[O--].[O--].[O--].[Cu+3].[Cu+3]","InChI":"InChI=1S/2Cu.3O/q2*+3;3*-2","InChIKey":"JNQWPZGTSOSLIA-UHFFFAOYSA-N","Average Mass":175.089,"Monoisotopic Mass":173.84394}
{"CAS":"121-08-4","Substance Name":"Purpuric acid","Molecular Formula":"C8H5N5O6","SMILES":"O=C1NC(=O)C(N=C2C(=O)NC(=O)NC2=O)C(=O)N1","InChI":"InChI=1S/C8H5N5O6/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17/h1H,(H2,10,11,14,15,18)(H2,12,13,16,17,19)","InChIKey":"VQTZGUYEOZNKQH-UHFFFAOYSA-N","Average Mass":267.157,"Monoisotopic Mass":267.02398}
{"CAS":"101224-22-0","Substance Name":"17-(Cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-2-yl hexopyranosiduronic acid","IUPAC Name":"17-(Cyclopropylmethyl)-7-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-5alpha,7alpha-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-2-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C35H49NO10","SMILES":"[H][C@@]12OC3=C4C(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)=CC(O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C3","InChI":"InChI=1S/C35H49NO10/c1-31(2,3)32(4,42)21-15-33-8-9-35(21,43-5)30-34(33)10-11-36(16-17-6-7-17)22(33)13-18-12-19(14-20(45-30)23(18)34)44-29-26(39)24(37)25(38)27(46-29)28(40)41/h12,14,17,21-22,24-27,29-30,37-39,42H,6-11,13,15-16H2,1-5H3,(H,40,41)/t21-,22-,24+,25+,26-,27+,29-,30-,32+,33-,34+,35-/m1/s1","InChIKey":"KOTUOCWBKOXDKA-KMMOLZCDSA-N","Average Mass":643.774,"Monoisotopic Mass":643.33565}
{"CAS":"634907-30-5","Substance Name":"2',3'-Didehydro-3'-deoxy-4'-ethynylthymidine","IUPAC Name":"1-[(2R,5R)-5-Ethynyl-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C12H12N2O4","SMILES":"CC1=CN([C@@H]2O[C@](CO)(C=C2)C#C)C(=O)NC1=O","InChI":"InChI=1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1","InChIKey":"OSYWBJSVKUFFSU-SKDRFNHKSA-N","Average Mass":248.238,"Monoisotopic Mass":248.07971}
{"CAS":"1193314-23-6","Substance Name":"Cipargamin","IUPAC Name":"(1'R,3'S)-5,7'-Dichloro-6'-fluoro-3'-methyl-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indol]-2(1H)-one","Molecular Formula":"C19H14Cl2FN3O","SMILES":"C[C@H]1CC2=C(NC3=CC(Cl)=C(F)C=C23)[C@@]2(N1)C(=O)NC1=C2C=C(Cl)C=C1","InChI":"InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1","InChIKey":"CKLPLPZSUQEDRT-WPCRTTGESA-N","Average Mass":390.24,"Monoisotopic Mass":389.0498}
{"CAS":"71-43-2","Substance Name":"Benzene","IUPAC Name":"Benzene","Molecular Formula":"C6H6","SMILES":"C1=CC=CC=C1","InChI":"InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H","InChIKey":"UHOVQNZJYSORNB-UHFFFAOYSA-N","Average Mass":78.114,"Monoisotopic Mass":78.04695}
{"CAS":"474-60-2","Substance Name":"Campestanol","IUPAC Name":"(24R)-5alpha-Ergostan-3beta-ol","Molecular Formula":"C28H50O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C","InChI":"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1","InChIKey":"ARYTXMNEANMLMU-ATEDBJNTSA-N","Average Mass":402.707,"Monoisotopic Mass":402.38617}
{"CAS":"1075214-55-9","Substance Name":"Paclitaxel trevatide"}
{"CAS":"107-95-9","Substance Name":"beta-Alanine","IUPAC Name":"beta-Alanine","Molecular Formula":"C3H7NO2","SMILES":"NCCC(O)=O","InChI":"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","InChIKey":"UCMIRNVEIXFBKS-UHFFFAOYSA-N","Average Mass":89.094,"Monoisotopic Mass":89.04768}
{"CAS":"5634-34-4","Substance Name":"Ambuphylline","IUPAC Name":"1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione--2-amino-2-methylpropan-1-ol (1/1)","Molecular Formula":"C11H19N5O3","SMILES":"CC(C)(N)CO.CN1C2=C(NC=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C7H8N4O2.C4H11NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(2,5)3-6/h3H,1-2H3,(H,8,9);6H,3,5H2,1-2H3","InChIKey":"SEIRRUDMPNNSCY-UHFFFAOYSA-N","Average Mass":269.305,"Monoisotopic Mass":269.14879}
{"CAS":"79404-91-4","Substance Name":"Cilofungin","Molecular Formula":"C49H71N7O17","SMILES":"[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(OCCCCCCCC)C=C1)[C@@H](C)O","InChI":"InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1","InChIKey":"ZKZKCEAHVFVZDJ-MTUMARHDSA-N","Average Mass":1030.139,"Monoisotopic Mass":1029.49064}
{"CAS":"12136-60-6","Substance Name":"Lithium selenide (Li2Se)","IUPAC Name":"Lithium selenidolithium","Molecular Formula":"Li2Se","SMILES":"[Li][Se][Li]","InChI":"InChI=1S/2Li.Se","InChIKey":"PEXNRZDEKZDXPZ-UHFFFAOYSA-N","Average Mass":92.85,"Monoisotopic Mass":93.94853}
{"CAS":"21956-47-8","Substance Name":"8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-3-phenylpropanoate","IUPAC Name":"8-Methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-2-hydroxy-3-phenylpropanoate","Molecular Formula":"C17H23NO3","SMILES":"[H][C@@](O)(CC1=CC=CC=C1)C(=O)OC1([H])CC2([H])CCC([H])(C1)N2C","InChI":"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1","InChIKey":"FNRXUEYLFZLOEZ-LGGPCSOHSA-N","Average Mass":289.375,"Monoisotopic Mass":289.16779}
{"CAS":"134516-99-7","Substance Name":"11-Chloro-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydrodiimidazo[1,5-a:1',2'-c]quinazoline","IUPAC Name":"11-Chloro-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydrodiimidazo[1,5-a:1',2'-c]quinazoline","Molecular Formula":"C17H13ClN6O","SMILES":"ClC1=CC=C2N3C=NC(C4=NOC(=N4)C4CC4)=C3N3CCN=C3C2=C1","InChI":"InChI=1S/C17H13ClN6O/c18-10-3-4-12-11(7-10)15-19-5-6-23(15)17-13(20-8-24(12)17)14-21-16(25-22-14)9-1-2-9/h3-4,7-9H,1-2,5-6H2","InChIKey":"CLPSAAPUJUVQPP-UHFFFAOYSA-N","Average Mass":352.78,"Monoisotopic Mass":352.08394}
{"CAS":"139290-65-6","Substance Name":"Volinanserin","IUPAC Name":"(R)-(2,3-Dimethoxyphenyl){1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methanol","Molecular Formula":"C22H28FNO3","SMILES":"COC1=C(OC)C(=CC=C1)[C@H](O)C1CCN(CCC2=CC=C(F)C=C2)CC1","InChI":"InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1","InChIKey":"HXTGXYRHXAGCFP-OAQYLSRUSA-N","Average Mass":373.468,"Monoisotopic Mass":373.20532}
{"CAS":"75438-57-2","Substance Name":"Moxonidine","IUPAC Name":"4-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine","Molecular Formula":"C9H12ClN5O","SMILES":"COC1=NC(C)=NC(Cl)=C1NC1=NCCN1","InChI":"InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)","InChIKey":"WPNJAUFVNXKLIM-UHFFFAOYSA-N","Average Mass":241.68,"Monoisotopic Mass":241.07304}
{"CAS":"12136-15-1","Substance Name":"Mercury nitride","Molecular Formula":"Hg3N2","SMILES":"[N-3].[N-3].[Hg++].[Hg++].[Hg++]","InChI":"InChI=1S/3Hg.2N/q3*+2;2*-3","InChIKey":"IKQBEWSOPSRTCS-UHFFFAOYSA-N","Average Mass":629.78,"Monoisotopic Mass":633.91808}
{"CAS":"77175-51-0","Substance Name":"Croconazole","IUPAC Name":"1-(1-{2-[(3-Chlorophenyl)methoxy]phenyl}ethenyl)-1H-imidazole","Molecular Formula":"C18H15ClN2O","SMILES":"ClC1=CC(COC2=CC=CC=C2C(=C)N2C=CN=C2)=CC=C1","InChI":"InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2","InChIKey":"WHPAGCJNPTUGGD-UHFFFAOYSA-N","Average Mass":310.78,"Monoisotopic Mass":310.08729}
{"CAS":"1197-18-8","Substance Name":"Tranexamic acid","IUPAC Name":"(1r,4r)-4-(Aminomethyl)cyclohexane-1-carboxylic acid","Molecular Formula":"C8H15NO2","SMILES":"NC[C@H]1CC[C@@H](CC1)C(O)=O","InChI":"InChI=1/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-","InChIKey":"GYDJEQRTZSCIOI-LJGSYFOKSA-N","Average Mass":157.213,"Monoisotopic Mass":157.11028}
{"CAS":"NOCAS_904104","Substance Name":"Phospholipid"}
{"CAS":"NOCAS_1336489","Substance Name":"Wuhanic acid","Molecular Formula":"C24H44O4","SMILES":"CC\\C=C/CC[C@@H](O)C\\C=C/CCCCCCC[C@@H](O)CCCCCC(O)=O","InChI":"InChI=1S/C24H44O4/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)20-15-11-16-21-24(27)28/h3-4,9,13,22-23,25-26H,2,5-8,10-12,14-21H2,1H3,(H,27,28)/b4-3-,13-9-/t22-,23-/m1/s1","InChIKey":"MYDDZMLKINSENR-TZWOSKRLSA-N","Average Mass":396.612,"Monoisotopic Mass":396.32396}
{"CAS":"118779-53-6","Substance Name":"2-[(Diphenylmethyl)sulfonyl]acetamide","IUPAC Name":"2-(Diphenylmethanesulfonyl)acetamide","Molecular Formula":"C15H15NO3S","SMILES":"NC(=O)CS(=O)(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H15NO3S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)","InChIKey":"ZESNOWZYHYRSRY-UHFFFAOYSA-N","Average Mass":289.35,"Monoisotopic Mass":289.07727}
{"CAS":"17778-80-2","Substance Name":"Atomic oxygen","IUPAC Name":"Oxygen","Molecular Formula":"O","SMILES":"[O]","InChI":"InChI=1S/O","InChIKey":"QVGXLLKOCUKJST-UHFFFAOYSA-N","Average Mass":15.999,"Monoisotopic Mass":15.99492}
{"CAS":"1270-98-0","Substance Name":"Cyclopentadienyltitanium trichloride","IUPAC Name":"Titanium(3+) chloride--cyclopenta-1,2-dien-4-yn-1-yl (1/3/1)","Molecular Formula":"C5H5Cl3Ti","SMILES":"[Cl-].[Cl-].[Cl-].[Ti+4].c1cccc1","Average Mass":219.31,"Monoisotopic Mass":217.89308}
{"CAS":"99-83-2","Substance Name":"alpha-Phellandrene","IUPAC Name":"2-Methyl-5-(propan-2-yl)cyclohexa-1,3-diene","Molecular Formula":"C10H16","SMILES":"CC(C)C1CC=C(C)C=C1","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3","InChIKey":"OGLDWXZKYODSOB-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"110-88-3","Substance Name":"1,3,5-Trioxane","IUPAC Name":"1,3,5-Trioxane","Molecular Formula":"C3H6O3","SMILES":"C1OCOCO1","InChI":"InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2","InChIKey":"BGJSXRVXTHVRSN-UHFFFAOYSA-N","Average Mass":90.078,"Monoisotopic Mass":90.03169}
{"CAS":"108-16-7","Substance Name":"Dimepranol","IUPAC Name":"1-(Dimethylamino)propan-2-ol","Molecular Formula":"C5H13NO","SMILES":"CC(O)CN(C)C","InChI":"InChI=1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3","InChIKey":"NCXUNZWLEYGQAH-UHFFFAOYSA-N","Average Mass":103.165,"Monoisotopic Mass":103.09971}
{"CAS":"554-35-8","Substance Name":"Linamarin","IUPAC Name":"2-(beta-D-Glucopyranosyloxy)-2-methylpropanenitrile","Molecular Formula":"C10H17NO6","SMILES":"CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N","InChI":"InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1","InChIKey":"QLTCHMYAEJEXBT-ZEBDFXRSSA-N","Average Mass":247.247,"Monoisotopic Mass":247.10559}
{"CAS":"116355-83-0","Substance Name":"Fumonisin B1","IUPAC Name":"(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-Amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid","Molecular Formula":"C34H59NO15","SMILES":"CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O","InChI":"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1","InChIKey":"UVBUBMSSQKOIBE-DSLOAKGESA-N","Average Mass":721.838,"Monoisotopic Mass":721.38847}
{"CAS":"2665-57-8","Substance Name":"Conodurine","IUPAC Name":"Methyl 13-methoxy-14-[(19Z)-17-methoxy-17-oxovobasan-3-yl]ibogamine-18-carboxylate","Molecular Formula":"C43H52N4O5","SMILES":"[H]C12CC(CC)C3([H])N(C1)CCC1=C(NC4=C1C=CC(OC)=C4C1CC4([H])C(C(=O)OC)C([H])(CC5=C1NC1=CC=CC=C51)N(C)C\\C4=C/C)C3(C2)C(=O)OC","InChI":"InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8+","InChIKey":"QJHYXWBJZHUJGS-ZNLRHDTNSA-N","Average Mass":704.912,"Monoisotopic Mass":704.39377}
{"CAS":"554-01-8","Substance Name":"5-Methylcytosine","IUPAC Name":"6-Amino-5-methylpyrimidin-2(1H)-one","Molecular Formula":"C5H7N3O","SMILES":"CC1=C(N)NC(=O)N=C1","InChI":"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)","InChIKey":"LRSASMSXMSNRBT-UHFFFAOYSA-N","Average Mass":125.131,"Monoisotopic Mass":125.05891}
{"CAS":"59-52-9","Substance Name":"Dimercaprol","IUPAC Name":"2,3-Bis(sulfanyl)propan-1-ol","Molecular Formula":"C3H8OS2","SMILES":"OCC(S)CS","InChI":"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2","InChIKey":"WQABCVAJNWAXTE-UHFFFAOYSA-N","Average Mass":124.22,"Monoisotopic Mass":124.00166}
{"CAS":"93-89-0","Substance Name":"Ethyl benzoate","IUPAC Name":"Ethyl benzoate","Molecular Formula":"C9H10O2","SMILES":"CCOC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChIKey":"MTZQAGJQAFMTAQ-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"483-04-5","Substance Name":"Raubasine","IUPAC Name":"Methyl 19alpha-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate","Molecular Formula":"C21H24N2O3","SMILES":"[H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC","InChI":"InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1","InChIKey":"GRTOGORTSDXSFK-XJTZBENFSA-N","Average Mass":352.434,"Monoisotopic Mass":352.17869}
{"CAS":"5486-77-1","Substance Name":"Alloclamide","IUPAC Name":"4-Chloro-N-[2-(diethylamino)ethyl]-2-[(prop-2-en-1-yl)oxy]benzamide","Molecular Formula":"C16H23ClN2O2","SMILES":"CCN(CC)CCNC(=O)C1=CC=C(Cl)C=C1OCC=C","InChI":"InChI=1S/C16H23ClN2O2/c1-4-11-21-15-12-13(17)7-8-14(15)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20)","InChIKey":"UHWFVIPXDFZTFA-UHFFFAOYSA-N","Average Mass":310.82,"Monoisotopic Mass":310.14481}
{"CAS":"368874-13-9","Substance Name":"2-[4-[(1E,3E)-3-[3-[(1E)-2-[4-[Bis[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]amino]phenyl]ethenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propen-1-yl]-3-cyano-5,5-dimethyl-2(5H)-furanylidene]propanedinitrile","Molecular Formula":"C45H64N4O3Si2","SMILES":"CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)C1=CC=C(\\C=C\\C2=C\\C(\\CC(C)(C)C2)=C\\C=C\\C2=C(C#N)C(OC2(C)C)=C(C#N)C#N)C=C1","InChI":"InChI=1S/C45H64N4O3Si2/c1-42(2,3)53(11,12)50-26-24-49(25-27-51-54(13,14)43(4,5)6)38-22-20-34(21-23-38)18-19-36-28-35(29-44(7,8)30-36)16-15-17-40-39(33-48)41(37(31-46)32-47)52-45(40,9)10/h15-23,28H,24-27,29-30H2,1-14H3/b17-15+,19-18+,35-16-","InChIKey":"PYNHPJZBYGNOPU-ONTZPWRJSA-N","Average Mass":765.202,"Monoisotopic Mass":764.45169}
{"CAS":"491-35-0","Substance Name":"Lepidine","IUPAC Name":"4-Methylquinoline","Molecular Formula":"C10H9N","SMILES":"CC1=CC=NC2=C1C=CC=C2","InChI":"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3","InChIKey":"MUDSDYNRBDKLGK-UHFFFAOYSA-N","Average Mass":143.189,"Monoisotopic Mass":143.0735}
{"CAS":"209984-56-5","Substance Name":"Dibenzazepine","IUPAC Name":"N~2~-[(3,5-Difluorophenyl)acetyl]-N-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamide","Molecular Formula":"C26H23F2N3O3","SMILES":"C[C@H](NC(=O)CC1=CC(F)=CC(F)=C1)C(=O)N[C@H]1C2=CC=CC=C2C2=CC=CC=C2N(C)C1=O","InChI":"InChI=1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24-/m0/s1","InChIKey":"QSHGISMANBKLQL-OWJWWREXSA-N","Average Mass":463.485,"Monoisotopic Mass":463.17075}
{"CAS":"542-88-1","Substance Name":"bis(Chloromethyl) ether","IUPAC Name":"Chloro(chloromethoxy)methane","Molecular Formula":"C2H4Cl2O","SMILES":"ClCOCCl","InChI":"InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2","InChIKey":"HRQGCQVOJVTVLU-UHFFFAOYSA-N","Average Mass":114.95,"Monoisotopic Mass":113.96392}
{"CAS":"206181-63-7","Substance Name":"Ibritumomab"}
{"CAS":"51352-88-6","Substance Name":"Methyl 3-[2-[methyl(phenylmethyl)amino]ethyl]benzoate","Molecular Formula":"C18H21NO2","SMILES":"COC(=O)C1=CC=CC(CCN(C)CC2=CC=CC=C2)=C1","InChI":"InChI=1S/C18H21NO2/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2/h3-10,13H,11-12,14H2,1-2H3","InChIKey":"IGJQEMHBYKNIQR-UHFFFAOYSA-N","Average Mass":283.371,"Monoisotopic Mass":283.15723}
{"CAS":"1219817-69-2","Substance Name":"Euglenophycin","IUPAC Name":"4-{6-[(1E,3E,7Z)-Undeca-1,3,7-trien-1-yl]piperidin-2-yl}butan-1-ol","Molecular Formula":"C20H35NO","SMILES":"CCC\\C=C/CC\\C=C\\C=C\\C1CCCC(CCCCO)N1","InChI":"InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-14-19-16-13-17-20(21-19)15-11-12-18-22/h4-5,8-10,14,19-22H,2-3,6-7,11-13,15-18H2,1H3/b5-4-,9-8+,14-10+","InChIKey":"SWJAJYNVBOUDCL-DOZYUARPSA-N","Average Mass":305.506,"Monoisotopic Mass":305.27186}
{"CAS":"35154-55-3","Substance Name":"Natsudaidain","IUPAC Name":"2-(3,4-Dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C21H22O9","SMILES":"COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC","InChI":"InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3","InChIKey":"CCJBNIRSVUKABH-UHFFFAOYSA-N","Average Mass":418.398,"Monoisotopic Mass":418.12638}
{"CAS":"95962-14-4","Substance Name":"2-(2-(4-Methyl-3-cyclohexen-1-yl)propyl)cyclopentanone","IUPAC Name":"2-[2-(4-Methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one","Molecular Formula":"C15H24O","SMILES":"CC(CC1CCCC1=O)C1CCC(C)=CC1","InChI":"InChI=1/C15H24O/c1-11-6-8-13(9-7-11)12(2)10-14-4-3-5-15(14)16/h6,12-14H,3-5,7-10H2,1-2H3","InChIKey":"KNHGOYVXAHUDHP-UHFFFAOYSA-N","Average Mass":220.356,"Monoisotopic Mass":220.18272}
{"CAS":"855-22-1","Substance Name":"Dihydrotestosterone propionate","IUPAC Name":"3-Oxo-5alpha-androstan-17beta-yl propanoate","Molecular Formula":"C22H34O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C22H34O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h14,16-19H,4-13H2,1-3H3/t14-,16-,17-,18-,19-,21-,22-/m0/s1","InChIKey":"XTAARPJDFFXHGH-GRPBBMKTSA-N","Average Mass":346.511,"Monoisotopic Mass":346.25079}
{"CAS":"36499-65-7","Substance Name":"Dicobalt edetate","IUPAC Name":"Dicobalt(2+) 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate","Molecular Formula":"C10H12Co2N2O8","SMILES":"[Co++].[Co++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O","InChI":"InChI=1S/C10H16N2O8.2Co/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+2/p-4","InChIKey":"TWAWHTJKASJPEK-UHFFFAOYSA-J","Average Mass":406.078,"Monoisotopic Mass":405.92575}
{"CAS":"35218-75-8","Substance Name":"Tetraphenylporphyrin tetrasulfonic acid","IUPAC Name":"4,4',4'',4'''-(Porphyrin-5,10,15,20-tetrayl)tetra(benzene-1-sulfonic acid)","Molecular Formula":"C44H30N4O12S4","SMILES":"OS(=O)(=O)C1=CC=C(C=C1)C1=C2\\C=CC(=N2)\\C(=C2/N\\C(\\C=C2)=C(/C2=N/C(/C=C2)=C(\\C2=CC=C\\1N2)C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O)\\C1=CC=C(C=C1)S(O)(=O)=O","InChI":"InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-","InChIKey":"PBHVCRIXMXQXPD-LWQDQPMZSA-N","Average Mass":934.98,"Monoisotopic Mass":934.07431}
{"CAS":"2381-85-3","Substance Name":"5-Amino-9-(diethylamino)benzo(a)phenoxazin-7-ium chloride","IUPAC Name":"5-Amino-9-(diethylamino)benzo[a]phenoxazin-7-ium chloride","Molecular Formula":"C20H20ClN3O","SMILES":"[Cl-].CCN(CC)C1=CC2=[O+]C3=C(N=C2C=C1)C1=C(C=CC=C1)C(N)=C3","InChI":"InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1","InChIKey":"XJCPMUIIBDVFDM-UHFFFAOYSA-M","Average Mass":353.85,"Monoisotopic Mass":353.12949}
{"CAS":"97964-56-2","Substance Name":"Lorglumide","IUPAC Name":"N~2~-(3,4-Dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine","Molecular Formula":"C22H32Cl2N2O4","SMILES":"CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)","InChIKey":"IEKOTSCYBBDIJC-UHFFFAOYSA-N","Average Mass":459.41,"Monoisotopic Mass":458.17391}
{"CAS":"53-05-4","Substance Name":"Tetrahydrocortisone","IUPAC Name":"3alpha,17,21-Trihydroxy-5beta-pregnane-11,20-dione","Molecular Formula":"C21H32O5","SMILES":"C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1","InChIKey":"SYGWGHVTLUBCEM-ZIZPXRJBSA-N","Average Mass":364.482,"Monoisotopic Mass":364.22497}
{"CAS":"6051-87-2","Substance Name":"5,6-Benzoflavone","IUPAC Name":"3-Phenyl-1H-naphtho[2,1-b]pyran-1-one","Molecular Formula":"C19H12O2","SMILES":"O=C1C=C(OC2=C1C1=C(C=CC=C1)C=C2)C1=CC=CC=C1","InChI":"InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H","InChIKey":"OUGIDAPQYNCXRA-UHFFFAOYSA-N","Average Mass":272.303,"Monoisotopic Mass":272.08373}
{"CAS":"22205-45-4","Substance Name":"Dicopper sulphide","IUPAC Name":"Copper(1+) sulfidocopper","Molecular Formula":"Cu2S","SMILES":"[Cu]S[Cu]","InChI":"InChI=1S/2Cu.S","InChIKey":"JESPAFKOCOFQIN-UHFFFAOYSA-N","Average Mass":159.15,"Monoisotopic Mass":157.83127}
{"CAS":"147-82-0","Substance Name":"2,4,6-Tribromoaniline","IUPAC Name":"2,4,6-Tribromoaniline","Molecular Formula":"C6H4Br3N","SMILES":"NC1=C(Br)C=C(Br)C=C1Br","InChI":"InChI=1S/C6H4Br3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2","InChIKey":"GVPODVKBTHCGFU-UHFFFAOYSA-N","Average Mass":329.817,"Monoisotopic Mass":326.78939}
{"CAS":"19982-08-2","Substance Name":"Memantine","IUPAC Name":"3,5-Dimethyladamantan-1-amine","Molecular Formula":"C12H21N","SMILES":"CC12CC3CC(C)(C1)CC(N)(C3)C2","InChI":"InChI=1/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","InChIKey":"BUGYDGFZZOZRHP-UHFFFAOYSA-N","Average Mass":179.307,"Monoisotopic Mass":179.1674}
{"CAS":"76721-89-6","Substance Name":"(+/-)-Thiorphan","IUPAC Name":"N-[3-Phenyl-2-(sulfanylmethyl)propanoyl]glycine","Molecular Formula":"C12H15NO3S","SMILES":"OC(=O)CNC(=O)C(CS)CC1=CC=CC=C1","InChI":"InChI=1/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)","InChIKey":"LJJKNPQAGWVLDQ-UHFFFAOYSA-N","Average Mass":253.32,"Monoisotopic Mass":253.07727}
{"CAS":"910376-39-5","Substance Name":"PF-03550096","IUPAC Name":"N-[(2S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide","Molecular Formula":"C19H28N4O4","SMILES":"[H][C@@](NC(=O)N1C(=O)N(CCC(C)(C)O)C2=C1C=CC=C2)(C(N)=O)C(C)(C)C","InChI":"InChI=1S/C19H28N4O4/c1-18(2,3)14(15(20)24)21-16(25)23-13-9-7-6-8-12(13)22(17(23)26)11-10-19(4,5)27/h6-9,14,27H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t14-/m1/s1","InChIKey":"GGNIFXBIJCNXCT-CQSZACIVSA-N","Average Mass":376.457,"Monoisotopic Mass":376.21105}
{"CAS":"13462-90-3","Substance Name":"Nickel iodide (NiI2)","IUPAC Name":"Nickel(2+) diiodide","Molecular Formula":"I2Ni","SMILES":"[Ni++].[I-].[I-]","InChI":"InChI=1S/2HI.Ni/h2*1H;/q;;+2/p-2","InChIKey":"BFSQJYRFLQUZKX-UHFFFAOYSA-L","Average Mass":312.5023,"Monoisotopic Mass":311.74428}
{"CAS":"127-63-9","Substance Name":"Diphenylsulfone","IUPAC Name":"1,1'-Sulfonyldibenzene","Molecular Formula":"C12H10O2S","SMILES":"O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","InChIKey":"KZTYYGOKRVBIMI-UHFFFAOYSA-N","Average Mass":218.27,"Monoisotopic Mass":218.04015}
{"CAS":"100-76-5","Substance Name":"Quinuclidine","IUPAC Name":"1-Azabicyclo[2.2.2]octane","Molecular Formula":"C7H13N","SMILES":"C1CN2CCC1CC2","InChI":"InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2","InChIKey":"SBYHFKPVCBCYGV-UHFFFAOYSA-N","Average Mass":111.188,"Monoisotopic Mass":111.1048}
{"CAS":"76778-22-8","Substance Name":"1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine","IUPAC Name":"1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine","Molecular Formula":"C28H34N2O","SMILES":"C(CN1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1)CC1=CC=CC=C1","InChI":"InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2","InChIKey":"RAQPOZGWANIDQT-UHFFFAOYSA-N","Average Mass":414.593,"Monoisotopic Mass":414.26711}
{"CAS":"527-95-7","Substance Name":"Herbacetin","IUPAC Name":"3,5,7,8-Tetrahydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O7","SMILES":"OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C=C2O","InChI":"InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H","InChIKey":"ZDOTZEDNGNPOEW-UHFFFAOYSA-N","Average Mass":302.238,"Monoisotopic Mass":302.04265}
{"CAS":"12078-32-9","Substance Name":"(Butadiene)iron tricarbonyl","Molecular Formula":"C7H6FeO3","SMILES":"[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].C=CC=C","Average Mass":193.967,"Monoisotopic Mass":193.96663}
{"CAS":"4418-26-2","Substance Name":"Sodium dehydroacetate","IUPAC Name":"Sodium (1E)-1-(6-methyl-2,4-dioxo-2H-pyran-3(4H)-ylidene)ethan-1-olate","Molecular Formula":"C8H7NaO4","SMILES":"[Na+].C\\C([O-])=C1/C(=O)OC(C)=CC1=O","InChI":"InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,9H,1-2H3;/q;+1/p-1/b7-5+;","InChIKey":"DSOWAKKSGYUMTF-GZOLSCHFSA-M","Average Mass":190.13,"Monoisotopic Mass":190.0242}
{"CAS":"70797-11-4","Substance Name":"Cefpiramide","IUPAC Name":"(6R,7R)-7-{[(2R)-2-[(4-Hydroxy-6-methylpyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyli\nc acid","Molecular Formula":"C25H24N8O7S2","SMILES":"[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1","InChIKey":"PWAUCHMQEXVFJR-PMAPCBKXSA-N","Average Mass":612.64,"Monoisotopic Mass":612.12094}
{"CAS":"2731-73-9","Substance Name":"3-Chloro-L-alanine","Molecular Formula":"C3H6ClNO2","SMILES":"N[C@@H](CCl)C(O)=O","InChI":"InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1","InChIKey":"ASBJGPTTYPEMLP-REOHCLBHSA-N","Average Mass":123.54,"Monoisotopic Mass":123.00871}
{"CAS":"18542-42-2","Substance Name":"2-(Methylthio)ethylamine","IUPAC Name":"2-(Methylsulfanyl)ethan-1-amine","Molecular Formula":"C3H9NS","SMILES":"CSCCN","InChI":"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3","InChIKey":"CYWGSFFHHMQKET-UHFFFAOYSA-N","Average Mass":91.17,"Monoisotopic Mass":91.04557}
{"CAS":"13765-74-7","Substance Name":"Molybdenum disilver tetraoxide","IUPAC Name":"Molybdenum(6+) silver(1+) oxide (1/2/4)","Molecular Formula":"Ag2MoO4","SMILES":"[O--].[O--].[O--].[O--].[Mo+6].[Ag+].[Ag+]","InChI":"InChI=1S/2Ag.Mo.4O/q2*+1;+6;4*-2","InChIKey":"XSPGCGFFRFHYFZ-UHFFFAOYSA-N","Average Mass":375.68,"Monoisotopic Mass":375.69524}
{"CAS":"357-57-3","Substance Name":"Brucine","IUPAC Name":"2,3-Dimethoxystrychnidin-10-one","Molecular Formula":"C23H26N2O4","SMILES":"[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=C(OC)C(OC)=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H]","InChI":"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1","InChIKey":"RRKTZKIUPZVBMF-IBTVXLQLSA-N","Average Mass":394.471,"Monoisotopic Mass":394.18926}
{"CAS":"1805-85-2","Substance Name":"(-)-Hasubanonine","IUPAC Name":"3,4,7,8-Tetramethoxy-17-methyl-7,8-didehydrohasubanan-6-one","Molecular Formula":"C21H27NO5","SMILES":"COC1=CC=C2CC[C@]34N(C)CC[C@]3(CC(=O)C(OC)=C4OC)C2=C1OC","InChI":"InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1","InChIKey":"DXUSNRCTWFHYFS-LEWJYISDSA-N","Average Mass":373.449,"Monoisotopic Mass":373.18892}
{"CAS":"41060-20-2","Substance Name":"5,7-Dimethoxy-9,10-dihydrophenanthren-2-ol","IUPAC Name":"5,7-Dimethoxy-9,10-dihydrophenanthren-2-ol","Molecular Formula":"C16H16O3","SMILES":"COC1=CC(OC)=C2C(CCC3=CC(O)=CC=C23)=C1","InChI":"InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3","InChIKey":"HOVUVTNDNLNINP-UHFFFAOYSA-N","Average Mass":256.301,"Monoisotopic Mass":256.10994}
{"CAS":"99944-78-2","Substance Name":"Technetium Tc 99m exametazime","Molecular Formula":"C13H25N4O3[99Tc]","SMILES":"O=[99Tc+3].C[C@@H]([N-]CC(C)(C)C[N-][C@H](C)C(\\C)=N\\[O-])C(\\C)=N\\O","InChI":"InChI=1/C13H26N4O2.O.Tc/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19;;/h9-10,18-19H,7-8H2,1-6H3;;/q-2;;+3/p-1/b16-11+,17-12+;;/t9-,10-;;/s2/i;;1+2","InChIKey":"ZLRVWFDVJWKAIL-OUUOVCMNNA-M","Average Mass":384.274,"Monoisotopic Mass":384.09892}
{"CAS":"217318-90-6","Substance Name":"4-(1-Ethylpyrrolo[2,1,5-cd]indolizin-2-yl)phenol","IUPAC Name":"4-(1-Ethylpyrrolo[2,1,5-cd]indolizin-2-yl)phenol","Molecular Formula":"C18H15NO","SMILES":"CCC1=C(C2=CC=C3C=CC=C1N23)C1=CC=C(O)C=C1","InChI":"InChI=1S/C18H15NO/c1-2-15-16-5-3-4-13-8-11-17(19(13)16)18(15)12-6-9-14(20)10-7-12/h3-11,20H,2H2,1H3","InChIKey":"GBHFDPQPLXKNIU-UHFFFAOYSA-N","Average Mass":261.324,"Monoisotopic Mass":261.11536}
{"CAS":"52128-35-5","Substance Name":"Trimetrexate","IUPAC Name":"5-Methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine","Molecular Formula":"C19H23N5O3","SMILES":"COC1=CC(NCC2=CC=C3N=C(N)N=C(N)C3=C2C)=CC(OC)=C1OC","InChI":"InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)","InChIKey":"NOYPYLRCIDNJJB-UHFFFAOYSA-N","Average Mass":369.425,"Monoisotopic Mass":369.18009}
{"CAS":"77646-30-1","Substance Name":"5a,7a-Dimethyl-1,1a,5b,6,7,7a,8a,9,9a,9b,9c,9d-dodecahydrospiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-oxolane]-3,5'(5aH)-dione","IUPAC Name":"5a,7a-Dimethyl-1,1a,5b,6,7,7a,8a,9,9a,9b,9c,9d-dodecahydrospiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-oxolane]-3,5'(5aH)-dione","Molecular Formula":"C24H28O3","SMILES":"CC12CCC3C(C4CC4C4=CC(=O)C=CC34C)C1C1CC1C21CCC(=O)O1","InChI":"InChI=1/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3","InChIKey":"NZUIUYWHFPQZBH-UHFFFAOYSA-N","Average Mass":364.485,"Monoisotopic Mass":364.20385}
{"CAS":"66104-24-3","Substance Name":"Beryllium carbonate hydroxide (3/2/2)","IUPAC Name":"Beryllium carbonate hydroxide (3/2/2)","Molecular Formula":"C2H2Be3O8","SMILES":"[Be++].[Be++].[Be++].[OH-].[OH-].[O-]C([O-])=O.[O-]C([O-])=O","InChI":"InChI=1S/2CH2O3.3Be.2H2O/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);;;;2*1H2/q;;3*+2;;/p-6","InChIKey":"RONPSUCMFUWPHY-UHFFFAOYSA-H","Average Mass":181.067,"Monoisotopic Mass":181.01152}
{"CAS":"50597-93-8","Substance Name":"Isojacareubin","Molecular Formula":"C18H14O6","SMILES":"CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C2=C(O1)C(O)=C(O)C=C2","InChI":"InChI=1S/C18H14O6/c1-18(2)6-5-8-12(24-18)7-11(20)13-14(21)9-3-4-10(19)15(22)17(9)23-16(8)13/h3-7,19-20,22H,1-2H3","InChIKey":"FSTNFJKGRSHPBO-UHFFFAOYSA-N","Average Mass":326.304,"Monoisotopic Mass":326.07904}
{"CAS":"15599-26-5","Substance Name":"Droxypropine","IUPAC Name":"1-{1-[2-(2-Hydroxyethoxy)ethyl]-4-phenylpiperidin-4-yl}propan-1-one","Molecular Formula":"C18H27NO3","SMILES":"CCC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3","InChIKey":"FVYYUBRKVVOOAV-UHFFFAOYSA-N","Average Mass":305.418,"Monoisotopic Mass":305.19909}
{"CAS":"4981-66-2","Substance Name":"9,10-Anthracenediol","IUPAC Name":"Anthracene-9,10-diol","Molecular Formula":"C14H10O2","SMILES":"OC1=C2C=CC=CC2=C(O)C2=CC=CC=C12","InChI":"InChI=1S/C14H10O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,15-16H","InChIKey":"PCFMUWBCZZUMRX-UHFFFAOYSA-N","Average Mass":210.232,"Monoisotopic Mass":210.06808}
{"CAS":"119520-05-7","Substance Name":"Zilpaterol","IUPAC Name":"(6S,7S)-7-Hydroxy-6-[(propan-2-yl)amino]-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1]benzazepin-2(1H)-one","Molecular Formula":"C14H19N3O2","SMILES":"CC(C)N[C@H]1CCN2C(=O)NC3=CC=CC([C@@H]1O)=C23","InChI":"InChI=1/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/s2","InChIKey":"ZSTCZWJCLIRCOJ-AAEUAGOBSA-N","Average Mass":261.325,"Monoisotopic Mass":261.14773}
{"CAS":"89750-15-2","Substance Name":"Glucagon-like peptide II","Molecular Formula":"C165H254N44O55S","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O","InChI":"InChI=1S/C165H254N44O55S/c1-22-77(11)126(157(256)187-96(45-47-115(168)215)142(241)207-130(84(18)212)161(260)186-94(43-34-35-50-166)141(240)203-129(80(14)25-4)160(259)209-131(85(19)213)162(261)201-112(164(263)264)67-125(230)231)204-152(251)101(55-76(9)10)190-146(245)104(58-89-68-176-93-42-33-32-41-91(89)93)193-148(247)106(61-117(170)217)200-158(257)127(78(12)23-2)205-153(252)103(57-88-39-30-27-31-40-88)191-150(249)110(65-123(226)227)196-138(237)95(44-36-51-175-165(172)173)183-134(233)82(16)179-133(232)81(15)181-143(242)99(53-74(5)6)189-147(246)105(60-116(169)216)195-151(250)111(66-124(228)229)197-144(243)100(54-75(7)8)199-159(258)128(79(13)24-3)206-163(262)132(86(20)214)208-154(253)107(62-118(171)218)194-140(239)98(49-52-265-21)185-139(238)97(46-48-120(220)221)184-149(248)109(64-122(224)225)198-156(255)114(72-211)202-145(244)102(56-87-37-28-26-29-38-87)192-155(254)113(71-210)182-119(219)70-177-137(236)108(63-121(222)223)188-135(234)83(17)180-136(235)92(167)59-90-69-174-73-178-90/h26-33,37-42,68-69,73-86,92,94-114,126-132,176,210-214H,22-25,34-36,43-67,70-72,166-167H2,1-21H3,(H2,168,215)(H2,169,216)(H2,170,217)(H2,171,218)(H,174,178)(H,177,236)(H,179,232)(H,180,235)(H,181,242)(H,182,219)(H,183,233)(H,184,248)(H,185,238)(H,186,260)(H,187,256)(H,188,234)(H,189,246)(H,190,245)(H,191,249)(H,192,254)(H,193,247)(H,194,239)(H,195,250)(H,196,237)(H,197,243)(H,198,255)(H,199,258)(H,200,257)(H,201,261)(H,202,244)(H,203,240)(H,204,251)(H,205,252)(H,206,262)(H,207,241)(H,208,253)(H,209,259)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,263,264)(H4,172,173,175)/t77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,126-,127-,128-,129-,130-,131-,132-/m0/s1","InChIKey":"TWSALRJGPBVBQU-PKQQPRCHSA-N","Average Mass":3766.16,"Monoisotopic Mass":3763.81519}
{"CAS":"NOCAS_1336947","Substance Name":"Dimethandrolone dodecylcarbonate","Molecular Formula":"C33H54O4","SMILES":"[H][C@]12CCC(=O)C=C1C[C@@H](C)[C@@]1([H])[C@@H]3CC[C@H](OC(=O)OCCCCCCCCCCCC)[C@@]3(C)C[C@H](C)[C@]21[H]","InChI":"InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-19-36-32(35)37-29-18-17-28-31-23(2)20-25-21-26(34)15-16-27(25)30(31)24(3)22-33(28,29)4/h21,23-24,27-31H,5-20,22H2,1-4H3/t23-,24+,27+,28+,29+,30-,31+,33+/m1/s1","InChIKey":"XBTJAJJKGSKQCS-WFIDSLQPSA-N","Average Mass":514.791,"Monoisotopic Mass":514.40221}
{"CAS":"130465-45-1","Substance Name":"(1R,3S)-1-(Aminomethyl)-3,4-dihydro-3-phenyl-1H-2-benzopyran-5,6-diol","IUPAC Name":"(1R,3S)-1-(Aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol","Molecular Formula":"C16H17NO3","SMILES":"NC[C@@H]1O[C@@H](CC2=C1C=CC(O)=C2O)C1=CC=CC=C1","InChI":"InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1","InChIKey":"SUHGRZPINGKYNV-GJZGRUSLSA-N","Average Mass":271.316,"Monoisotopic Mass":271.12084}
{"CAS":"84-12-8","Substance Name":"Phanquinone","IUPAC Name":"4,7-Phenanthroline-5,6-dione","Molecular Formula":"C12H6N2O2","SMILES":"O=C1C(=O)C2=C(C=CC=N2)C2=CC=CN=C12","InChI":"InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H","InChIKey":"VLPADTBFADIFKG-UHFFFAOYSA-N","Average Mass":210.192,"Monoisotopic Mass":210.04293}
{"CAS":"51773-71-8","Substance Name":"Clerodane","IUPAC Name":"(1R,2S,4aR,5S,8aR)-1,2,4a,5-Tetramethyl-1-[(3R)-3-methylpentyl]decahydronaphthalene","Molecular Formula":"C20H38","SMILES":"[H][C@@]12CCC[C@H](C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)CC","InChI":"InChI=1S/C20H38/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,19-,20-/m1/s1","InChIKey":"UKXNCRFTOXSKTE-UHBLESBASA-N","Average Mass":278.524,"Monoisotopic Mass":278.29735}
{"CAS":"16731-55-8","Substance Name":"Potassium metabisulfite","IUPAC Name":"Dipotassium oxido(oxo)-lambda~4~-sulfanesulfonate","Molecular Formula":"K2O5S2","SMILES":"[K+].[K+].[O-]S(=O)S([O-])(=O)=O","InChI":"InChI=1S/2K.H2O5S2/c;;1-6(2)7(3,4)5/h;;(H,1,2)(H,3,4,5)/q2*+1;/p-2","InChIKey":"RWPGFSMJFRPDDP-UHFFFAOYSA-L","Average Mass":222.31,"Monoisotopic Mass":221.84613}
{"CAS":"112926-20-2","Substance Name":"Austrocortirubin","IUPAC Name":"(7S)-5,7,9,10-Tetrahydroxy-2-methoxy-7-methyl-5,6,7,8-tetrahydroanthracene-1,4-dione","Molecular Formula":"C16H16O7","SMILES":"COC1=CC(=O)C2=C(C(O)=C3C[C@](C)(O)CC(O)C3=C2O)C1=O","InChI":"InChI=1S/C16H16O7/c1-16(22)4-6-10(8(18)5-16)15(21)11-7(17)3-9(23-2)14(20)12(11)13(6)19/h3,8,18-19,21-22H,4-5H2,1-2H3/t8?,16-/m0/s1","InChIKey":"WWTHHBSODPGTAK-VEDISBKWSA-N","Average Mass":320.297,"Monoisotopic Mass":320.0896}
{"CAS":"3811-75-4","Substance Name":"Hexamidine","IUPAC Name":"4,4'-[Hexane-1,6-diylbis(oxy)]di(benzene-1-carboximidamide)","Molecular Formula":"C20H26N4O2","SMILES":"NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1","InChI":"InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)","InChIKey":"OQLKNTOKMBVBKV-UHFFFAOYSA-N","Average Mass":354.454,"Monoisotopic Mass":354.20558}
{"CAS":"114298-18-9","Substance Name":"Zalospirone","Molecular Formula":"C24H29N5O2","SMILES":"[H][C@@]12C=C[C@]1([H])[C@@H]1C=C[C@H]2[C@@]2([H])C(=O)N(CCCCN3CCN(CC3)C3=NC=CC=N3)C(=O)[C@@]12[H]","InChI":"InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+","InChIKey":"AERLHOTUXIJQFV-RCPZPFRWSA-N","Average Mass":419.529,"Monoisotopic Mass":419.23212}
{"CAS":"94030-88-3","Substance Name":"(3beta,17beta)-17-Methyl-androst-5-ene-3,17-diol bis(3-oxononanoate)","IUPAC Name":"17-Methyl-3beta,17beta-androst-5-ene-3,17-diyl bis(3-oxononanoate)","Molecular Formula":"C38H60O6","SMILES":"[H][C@@]12CC[C@](C)(OC(=O)CC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CC(=O)CCCCCC","InChI":"InChI=1S/C38H60O6/c1-6-8-10-12-14-28(39)25-34(41)43-30-18-21-36(3)27(24-30)16-17-31-32(36)19-22-37(4)33(31)20-23-38(37,5)44-35(42)26-29(40)15-13-11-9-7-2/h16,30-33H,6-15,17-26H2,1-5H3/t30-,31+,32-,33-,36-,37-,38-/m0/s1","InChIKey":"ASAWDXJIGAVOBY-KTGQPBQXSA-N","Average Mass":612.892,"Monoisotopic Mass":612.43899}
{"CAS":"786701-13-1","Substance Name":"Emicerfont","IUPAC Name":"1-{1-[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-3-yl}imidazolidin-2-one","Molecular Formula":"C22H24N6O2","SMILES":"COC1=CC(C)=C(C=C1)N1CCC2=C(C=C(C)N=C12)N1C=CC(=N1)N1CCNC1=O","InChI":"InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)","InChIKey":"JFHJGXQFESYQGY-UHFFFAOYSA-N","Average Mass":404.474,"Monoisotopic Mass":404.19607}
{"CAS":"5632-44-0","Substance Name":"Tolpropamine","IUPAC Name":"N,N-Dimethyl-3-(4-methylphenyl)-3-phenylpropan-1-amine","Molecular Formula":"C18H23N","SMILES":"CN(C)CCC(C1=CC=CC=C1)C1=CC=C(C)C=C1","InChI":"InChI=1/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3","InChIKey":"CINROOONPHQHPO-UHFFFAOYSA-N","Average Mass":253.389,"Monoisotopic Mass":253.18305}
{"CAS":"315-72-0","Substance Name":"Opipramol","IUPAC Name":"2-{4-[3-(5H-Dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethan-1-ol","Molecular Formula":"C23H29N3O","SMILES":"OCCN1CCN(CCCN2C3=CC=CC=C3C=CC3=C2C=CC=C3)CC1","InChI":"InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2","InChIKey":"YNZFUWZUGRBMHL-UHFFFAOYSA-N","Average Mass":363.505,"Monoisotopic Mass":363.23106}
{"CAS":"2457-80-9","Substance Name":"5'-Methylthioadenosine","IUPAC Name":"5'-S-Methyl-5'-thioadenosine","Molecular Formula":"C11H15N5O3S","SMILES":"CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1","InChIKey":"WUUGFSXJNOTRMR-IOSLPCCCSA-N","Average Mass":297.33,"Monoisotopic Mass":297.08956}
{"CAS":"13510-42-4","Substance Name":"Rubidium perchlorate","IUPAC Name":"Rubidium perchlorate","Molecular Formula":"ClO4Rb","SMILES":"[Rb+].[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/ClHO4.Rb/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","InChIKey":"NQYGGOOZLKJKPS-UHFFFAOYSA-M","Average Mass":184.91,"Monoisotopic Mass":183.8603}
{"CAS":"302-72-7","Substance Name":"DL-Alanine","IUPAC Name":"Alanine","Molecular Formula":"C3H7NO2","SMILES":"CC(N)C(O)=O","InChI":"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","InChIKey":"QNAYBMKLOCPYGJ-UHFFFAOYSA-N","Average Mass":89.094,"Monoisotopic Mass":89.04768}
{"CAS":"54-32-0","Substance Name":"Moxisylyte","IUPAC Name":"4-[2-(Dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetate","Molecular Formula":"C16H25NO3","SMILES":"CC(C)C1=CC(OC(C)=O)=C(C)C=C1OCCN(C)C","InChI":"InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3","InChIKey":"VRYMTAVOXVTQEF-UHFFFAOYSA-N","Average Mass":279.38,"Monoisotopic Mass":279.18344}
{"CAS":"64-77-7","Substance Name":"Tolbutamide","IUPAC Name":"N-(Butylcarbamoyl)-4-methylbenzene-1-sulfonamide","Molecular Formula":"C12H18N2O3S","SMILES":"CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1","InChI":"InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)","InChIKey":"JLRGJRBPOGGCBT-UHFFFAOYSA-N","Average Mass":270.35,"Monoisotopic Mass":270.10381}
{"CAS":"135062-02-1","Substance Name":"Repaglinide","IUPAC Name":"2-Ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid","Molecular Formula":"C27H36N2O4","SMILES":"CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=C(C=CC=C2)N2CCCCC2)=C1)C(O)=O","InChI":"InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1","InChIKey":"FAEKWTJYAYMJKF-QHCPKHFHSA-N","Average Mass":452.595,"Monoisotopic Mass":452.26751}
{"CAS":"529-55-5","Substance Name":"Prunin","IUPAC Name":"(2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C21H22O10","SMILES":"OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1","InChIKey":"DLIKSSGEMUFQOK-SFTVRKLSSA-N","Average Mass":434.397,"Monoisotopic Mass":434.1213}
{"CAS":"12069-32-8","Substance Name":"Boron carbide","IUPAC Name":"2,3,4,5-Tetraboratetracyclo[2.1.0.0~1,3~.0~2,5~]pentane","Molecular Formula":"CB4","SMILES":"B12B3B4B1C234","InChI":"InChI=1S/CB4/c2-1-3(2)5(1)4(1)2","InChIKey":"INAHAJYZKVIDIZ-UHFFFAOYSA-N","Average Mass":55.25,"Monoisotopic Mass":56.03722}
{"CAS":"104-90-5","Substance Name":"5-Ethyl-2-methylpyridine","IUPAC Name":"5-Ethyl-2-methylpyridine","Molecular Formula":"C8H11N","SMILES":"CCC1=CN=C(C)C=C1","InChI":"InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3","InChIKey":"NTSLROIKFLNUIJ-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"83919-23-7","Substance Name":"Mometasone furoate","IUPAC Name":"9,21-Dichloro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate","Molecular Formula":"C27H30Cl2O6","SMILES":"[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1","InChIKey":"WOFMFGQZHJDGCX-ZULDAHANSA-N","Average Mass":521.43,"Monoisotopic Mass":520.14194}
{"CAS":"2885-39-4","Substance Name":"Acetoxycycloheximide","Molecular Formula":"C17H25NO6","SMILES":"[H][C@]1(C[C@@](C)(C[C@H](C)C1=O)OC(C)=O)[C@H](O)CC1CC(=O)NC(=O)C1","InChI":"InChI=1S/C17H25NO6/c1-9-7-17(3,24-10(2)19)8-12(16(9)23)13(20)4-11-5-14(21)18-15(22)6-11/h9,11-13,20H,4-8H2,1-3H3,(H,18,21,22)/t9-,12-,13+,17+/m0/s1","InChIKey":"UFDHNJJHPSGMFX-SQUSCZTCSA-N","Average Mass":339.388,"Monoisotopic Mass":339.16819}
{"CAS":"571-44-8","Substance Name":"3beta-Hydroxyandrost-4-en-17-one","IUPAC Name":"3beta-Hydroxyandrost-4-en-17-one","Molecular Formula":"C19H28O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O","InChI":"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-16,20H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1","InChIKey":"VMYTXBKVYDESSJ-USOAJAOKSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"61477-96-1","Substance Name":"Piperacillin","IUPAC Name":"(2S,5R,6R)-6-({(2R)-2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C23H27N5O7S","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1","InChIKey":"IVBHGBMCVLDMKU-GXNBUGAJSA-N","Average Mass":517.56,"Monoisotopic Mass":517.16312}
{"CAS":"972-02-1","Substance Name":"Diphenidol","IUPAC Name":"1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol","Molecular Formula":"C21H27NO","SMILES":"OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2","InChIKey":"OGAKLTJNUQRZJU-UHFFFAOYSA-N","Average Mass":309.453,"Monoisotopic Mass":309.20926}
{"CAS":"6506-37-2","Substance Name":"Nimorazole","IUPAC Name":"4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine","Molecular Formula":"C9H14N4O3","SMILES":"[O-][N+](=O)C1=CN=CN1CCN1CCOCC1","InChI":"InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2","InChIKey":"MDJFHRLTPRPZLY-UHFFFAOYSA-N","Average Mass":226.236,"Monoisotopic Mass":226.10659}
{"CAS":"201038-74-6","Substance Name":"3-({(2R)-2-[2-(4-Methyl-1-piperidinyl)ethyl]-1-pyrrolidinyl}sulfonyl)phenol","IUPAC Name":"3-{(2R)-2-[2-(4-Methylpiperidin-1-yl)ethyl]pyrrolidine-1-sulfonyl}phenol","Molecular Formula":"C18H28N2O3S","SMILES":"[H][C@]1(CCN2CCC(C)CC2)CCCN1S(=O)(=O)C1=CC=CC(O)=C1","InChI":"InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1","InChIKey":"HWKROQUZSKPIKQ-MRXNPFEDSA-N","Average Mass":352.49,"Monoisotopic Mass":352.18206}
{"CAS":"1121-60-4","Substance Name":"2-Pyridinecarboxaldehyde","IUPAC Name":"Pyridine-2-carbaldehyde","Molecular Formula":"C6H5NO","SMILES":"O=CC1=CC=CC=N1","InChI":"InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","InChIKey":"CSDSSGBPEUDDEE-UHFFFAOYSA-N","Average Mass":107.112,"Monoisotopic Mass":107.03711}
{"CAS":"117-81-7","Substance Name":"Di(2-ethylhexyl) phthalate","IUPAC Name":"Bis(2-ethylhexyl) benzene-1,2-dicarboxylate","Molecular Formula":"C24H38O4","SMILES":"CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC","InChI":"InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3","InChIKey":"BJQHLKABXJIVAM-UHFFFAOYSA-N","Average Mass":390.564,"Monoisotopic Mass":390.27701}
{"CAS":"73573-88-3","Substance Name":"Mevastatin","IUPAC Name":"(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate","Molecular Formula":"C23H34O5","SMILES":"CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12","InChI":"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1","InChIKey":"AJLFOPYRIVGYMJ-INTXDZFKSA-N","Average Mass":390.52,"Monoisotopic Mass":390.24062}
{"CAS":"209783-80-2","Substance Name":"MS-275","IUPAC Name":"(Pyridin-3-yl)methyl ({4-[(2-aminophenyl)carbamoyl]phenyl}methyl)carbamate","Molecular Formula":"C21H20N4O3","SMILES":"NC1=C(NC(=O)C2=CC=C(CNC(=O)OCC3=CN=CC=C3)C=C2)C=CC=C1","InChI":"InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)","InChIKey":"INVTYAOGFAGBOE-UHFFFAOYSA-N","Average Mass":376.416,"Monoisotopic Mass":376.15354}
{"CAS":"7778-39-4","Substance Name":"Arsenic acid","IUPAC Name":"Arsoric acid","Molecular Formula":"AsH3O4","SMILES":"O[As](O)(O)=O","InChI":"InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)","InChIKey":"DJHGAFSJWGLOIV-UHFFFAOYSA-N","Average Mass":141.942,"Monoisotopic Mass":141.92473}
{"CAS":"1118-68-9","Substance Name":"Glycine, N,N-dimethyl-","IUPAC Name":"N,N-Dimethylglycine","Molecular Formula":"C4H9NO2","SMILES":"CN(C)CC(O)=O","InChI":"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","InChIKey":"FFDGPVCHZBVARC-UHFFFAOYSA-N","Average Mass":103.121,"Monoisotopic Mass":103.06333}
{"CAS":"7439-98-7","Substance Name":"Molybdenum","IUPAC Name":"Molybdenum","Molecular Formula":"Mo","SMILES":"[Mo]","InChI":"InChI=1S/Mo","InChIKey":"ZOKXTWBITQBERF-UHFFFAOYSA-N","Average Mass":95.95,"Monoisotopic Mass":97.90541}
{"CAS":"87333-19-5","Substance Name":"Ramipril","IUPAC Name":"(2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid (non-preferred name)","Molecular Formula":"C23H32N2O5","SMILES":"CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O","InChI":"InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1","InChIKey":"HDACQVRGBOVJII-JBDAPHQKSA-N","Average Mass":416.518,"Monoisotopic Mass":416.23112}
{"CAS":"104387-15-7","Substance Name":"Yuanhunine","IUPAC Name":"(13S,13aR)-2,3,9-Trimethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-10-ol","Molecular Formula":"C21H25NO4","SMILES":"COC1=C(OC)C=C2[C@H]3[C@@H](C)C4=C(CN3CCC2=C1)C(OC)=C(O)C=C4","InChI":"InChI=1S/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1","InChIKey":"PVYYNJAXBCIMNG-FKIZINRSSA-N","Average Mass":355.434,"Monoisotopic Mass":355.17836}
{"CAS":"33414-33-4","Substance Name":"Ethacizine","IUPAC Name":"Ethyl [10-(N,N-diethyl-beta-alanyl)-10H-phenothiazin-2-yl]carbamate","Molecular Formula":"C22H27N3O3S","SMILES":"CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN(CC)CC)C=C1","InChI":"InChI=1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)","InChIKey":"PQXGNJKJMFUPPM-UHFFFAOYSA-N","Average Mass":413.54,"Monoisotopic Mass":413.17731}
{"CAS":"3211-90-3","Substance Name":"exo-2-Cyanobicyclo[2.2.1]heptane","Molecular Formula":"C8H11N","SMILES":"N#C[C@@H]1C[C@H]2CC[C@H]1C2","InChI":"InChI=1/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6-,7-,8-/s2","InChIKey":"GAHKEUUHTHVKEA-RFFRVANBNA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"56-97-3","Substance Name":"Trimedoxime bromide","Molecular Formula":"C15H18Br2N4O2","SMILES":"[Br-].[Br-].ON=CC1=CC=[N+](CCC[N+]2=CC=C(C=NO)C=C2)C=C1","InChI":"InChI=1S/C15H16N4O2.2BrH/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21;;/h2-5,8-13H,1,6-7H2;2*1H","InChIKey":"JHZHWVQTOXIXIV-UHFFFAOYSA-N","Average Mass":446.143,"Monoisotopic Mass":443.97965}
{"CAS":"1083078-83-4","Substance Name":"(9Z,11E,13E)-15,16-dihydroxyoctadeca-9,11,13-trienoic acid","IUPAC Name":"(9Z,11E,13E)-15,16-Dihydroxyoctadeca-9,11,13-trienoic acid","Molecular Formula":"C18H30O4","SMILES":"CCC(O)C(O)\\C=C\\C=C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1/C18H30O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,8,10,12,14,16-17,19-20H,2-3,5,7,9,11,13,15H2,1H3,(H,21,22)/b6-4-,10-8+,14-12+","InChIKey":"OBMDTPZEEDLBKM-ZMLXCLEUNA-N","Average Mass":310.434,"Monoisotopic Mass":310.21441}
{"CAS":"496-11-7","Substance Name":"Indan","IUPAC Name":"2,3-Dihydro-1H-indene","Molecular Formula":"C9H10","SMILES":"C1CC2=CC=CC=C2C1","InChI":"InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2","InChIKey":"PQNFLJBBNBOBRQ-UHFFFAOYSA-N","Average Mass":118.179,"Monoisotopic Mass":118.07825}
{"CAS":"4654-26-6","Substance Name":"Dioctyl terephthalate","IUPAC Name":"Dioctyl benzene-1,4-dicarboxylate","Molecular Formula":"C24H38O4","SMILES":"CCCCCCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCCCCCC","InChI":"InChI=1S/C24H38O4/c1-3-5-7-9-11-13-19-27-23(25)21-15-17-22(18-16-21)24(26)28-20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3","InChIKey":"OEIWPNWSDYFMIL-UHFFFAOYSA-N","Average Mass":390.564,"Monoisotopic Mass":390.27701}
{"CAS":"14762-94-8","Substance Name":"Fluorine, atomic","IUPAC Name":"Fluorine","Molecular Formula":"F","SMILES":"[F]","InChI":"InChI=1S/F","InChIKey":"YCKRFDGAMUMZLT-UHFFFAOYSA-N","Average Mass":18.9984,"Monoisotopic Mass":18.9984}
{"CAS":"109623-97-4","Substance Name":"Gedocarnil","IUPAC Name":"Propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate","Molecular Formula":"C23H21ClN2O4","SMILES":"COCC1=C2C(NC3=C2C(OC2=CC=C(Cl)C=C2)=CC=C3)=CN=C1C(=O)OC(C)C","InChI":"InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3","InChIKey":"SLYDYLLJUXFULK-UHFFFAOYSA-N","Average Mass":424.88,"Monoisotopic Mass":424.11899}
{"CAS":"7790-49-0","Substance Name":"Thorium tetraiodide","IUPAC Name":"Thorium(4+) tetraiodide","Molecular Formula":"I4Th","SMILES":"[I-].[I-].[I-].[I-].[Th+4]","InChI":"InChI=1S/4HI.Th/h4*1H;/q;;;;+4/p-4","InChIKey":"MDMUQRJQFHEVFG-UHFFFAOYSA-J","Average Mass":739.6556,"Monoisotopic Mass":739.65594}
{"CAS":"119-91-5","Substance Name":"2,2'-Biquinoline","IUPAC Name":"2,2'-Biquinoline","Molecular Formula":"C18H12N2","SMILES":"C1=CC2=CC=C(N=C2C=C1)C1=CC=C2C=CC=CC2=N1","InChI":"InChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H","InChIKey":"WPTCSQBWLUUYDV-UHFFFAOYSA-N","Average Mass":256.308,"Monoisotopic Mass":256.10005}
{"CAS":"284035-33-2","Substance Name":"NPS-2143","IUPAC Name":"2-Chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile","Molecular Formula":"C24H25ClN2O2","SMILES":"CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@@H](O)COC1=C(C#N)C(Cl)=CC=C1","InChI":"InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1","InChIKey":"PZUJQWHTIRWCID-HXUWFJFHSA-N","Average Mass":408.93,"Monoisotopic Mass":408.16046}
{"CAS":"151272-90-1","Substance Name":"(R)-3-((1-Methyl-2-pyrrolidinyl)methyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine","IUPAC Name":"3-{[(2R)-1-Methylpyrrolidin-2-yl]methyl}-N-(3-nitropyridin-2-yl)-1H-indol-5-amine","Molecular Formula":"C19H21N5O2","SMILES":"CN1CCC[C@@H]1CC1=CNC2=C1C=C(NC1=C(C=CC=N1)[N+]([O-])=O)C=C2","InChI":"InChI=1S/C19H21N5O2/c1-23-9-3-4-15(23)10-13-12-21-17-7-6-14(11-16(13)17)22-19-18(24(25)26)5-2-8-20-19/h2,5-8,11-12,15,21H,3-4,9-10H2,1H3,(H,20,22)/t15-/m1/s1","InChIKey":"YPFIYPNOWVPAPR-OAHLLOKOSA-N","Average Mass":351.41,"Monoisotopic Mass":351.16953}
{"CAS":"552-89-6","Substance Name":"2-Nitrobenzaldehyde","IUPAC Name":"2-Nitrobenzaldehyde","Molecular Formula":"C7H5NO3","SMILES":"[O-][N+](=O)C1=C(C=O)C=CC=C1","InChI":"InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H","InChIKey":"CMWKITSNTDAEDT-UHFFFAOYSA-N","Average Mass":151.121,"Monoisotopic Mass":151.02694}
{"CAS":"103408-45-3","Substance Name":"Pyrimido(1,2-a)purin-10(1H)-one","IUPAC Name":"Pyrimido[1,2-a]purin-10(1H)-one","Molecular Formula":"C8H5N5O","SMILES":"O=C1N2C=CC=NC2=NC2=C1NC=N2","InChI":"InChI=1S/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)","InChIKey":"ZREGNVKUSNORFO-UHFFFAOYSA-N","Average Mass":187.162,"Monoisotopic Mass":187.04941}
{"CAS":"544-64-9","Substance Name":"9-Tetradecenoic acid, (9Z)-","IUPAC Name":"(9Z)-Tetradec-9-enoic acid","Molecular Formula":"C14H26O2","SMILES":"CCCC\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-","InChIKey":"YWWVWXASSLXJHU-WAYWQWQTSA-N","Average Mass":226.36,"Monoisotopic Mass":226.19328}
{"CAS":"945618-95-1","Substance Name":"(R)-3-Nitrobiphenyline","Molecular Formula":"C17H17N3O3","SMILES":"C[C@@H](OC1=C(C=CC=C1)C1=CC(=CC=C1)[N+]([O-])=O)C1=NCCN1","InChI":"InChI=1S/C17H17N3O3/c1-12(17-18-9-10-19-17)23-16-8-3-2-7-15(16)13-5-4-6-14(11-13)20(21)22/h2-8,11-12H,9-10H2,1H3,(H,18,19)/t12-/m1/s1","InChIKey":"NMSAVNXFCXMJJY-GFCCVEGCSA-N","Average Mass":311.341,"Monoisotopic Mass":311.12699}
{"CAS":"12174-11-7","Substance Name":"Attapulgite"}
{"CAS":"330784-47-9","Substance Name":"Avanafil","IUPAC Name":"4-{[(3-Chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(pyrimidin-2-yl)methyl]pyrimidine-5-carboxamide","Molecular Formula":"C23H26ClN7O3","SMILES":"COC1=C(Cl)C=C(CNC2=NC(=NC=C2C(=O)NCC2=NC=CC=N2)N2CCC[C@H]2CO)C=C1","InChI":"InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1","InChIKey":"WEAJZXNPAWBCOA-INIZCTEOSA-N","Average Mass":483.96,"Monoisotopic Mass":483.17856}
{"CAS":"92-24-0","Substance Name":"Naphthacene","IUPAC Name":"Tetracene","Molecular Formula":"C18H12","SMILES":"C1=CC2=CC3=CC4=CC=CC=C4C=C3C=C2C=C1","InChI":"InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H","InChIKey":"IFLREYGFSNHWGE-UHFFFAOYSA-N","Average Mass":228.294,"Monoisotopic Mass":228.0939}
{"CAS":"2504100-70-1","Substance Name":"Methyl (2S)-3,3-dimethyl-2-({[1-(4-penten-1-yl)-1H-indazol-3-yl]carbonyl}amino)butanoate","Molecular Formula":"C20H27N3O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=NN(CCCC=C)C2=CC=CC=C12)C(C)(C)C","InChI":"InChI=1S/C20H27N3O3/c1-6-7-10-13-23-15-12-9-8-11-14(15)16(22-23)18(24)21-17(19(25)26-5)20(2,3)4/h6,8-9,11-12,17H,1,7,10,13H2,2-5H3,(H,21,24)/t17-/m1/s1","InChIKey":"LWOCBHBFWNGPGM-QGZVFWFLSA-N","Average Mass":357.454,"Monoisotopic Mass":357.20524}
{"CAS":"471-03-4","Substance Name":"Bis(2-chloroethyl) sulfone","IUPAC Name":"1-Chloro-2-(2-chloroethanesulfonyl)ethane","Molecular Formula":"C4H8Cl2O2S","SMILES":"ClCCS(=O)(=O)CCCl","InChI":"InChI=1S/C4H8Cl2O2S/c5-1-3-9(7,8)4-2-6/h1-4H2","InChIKey":"LUYAMNYBNTVQJG-UHFFFAOYSA-N","Average Mass":191.07,"Monoisotopic Mass":189.96221}
{"CAS":"6712-02-3","Substance Name":"2-Methylbutyryl CoA","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} 2-methylbutanethioate (non-preferred name)","Molecular Formula":"C26H44N7O17P3S","SMILES":"CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1","InChIKey":"LYNVNYDEQMMNMZ-XGXNYEOVSA-N","Average Mass":851.65,"Monoisotopic Mass":851.17273}
{"CAS":"34014-18-1","Substance Name":"Tebuthiuron","IUPAC Name":"N-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-N,N'-dimethylurea","Molecular Formula":"C9H16N4OS","SMILES":"CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C","InChI":"InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)","InChIKey":"HBPDKDSFLXWOAE-UHFFFAOYSA-N","Average Mass":228.31,"Monoisotopic Mass":228.10448}
{"CAS":"73758-06-2","Substance Name":"Indorenate","IUPAC Name":"Methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate","Molecular Formula":"C13H16N2O3","SMILES":"COC(=O)C(CN)C1=CNC2=CC=C(OC)C=C12","InChI":"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","InChIKey":"YFEDJMLMWJSRJJ-UHFFFAOYSA-N","Average Mass":248.282,"Monoisotopic Mass":248.11609}
{"CAS":"914088-09-8","Substance Name":"Brentuximab vedotin"}
{"CAS":"766-17-6","Substance Name":"cis-2,6-Dimethylpiperidine","IUPAC Name":"(2R,6S)-2,6-Dimethylpiperidine","Molecular Formula":"C7H15N","SMILES":"C[C@H]1CCC[C@@H](C)N1","InChI":"InChI=1/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+","InChIKey":"SDGKUVSVPIIUCF-KNVOCYPGSA-N","Average Mass":113.204,"Monoisotopic Mass":113.12045}
{"CAS":"71205-22-6","Substance Name":"Almasilate","Molecular Formula":"Al2H6MgO7Si2","SMILES":"O.[Mg++].[Al+3].[Al+3].O[Si](O)=O.O[Si](O)=O","InChI":"InChI=1S/2Al.Mg.2H2O3Si.H2O/c;;;2*1-4(2)3;/h;;;2*1-2H;1H2/q2*+3;+2;;;","InChIKey":"HZVVJJIYJKGMFL-UHFFFAOYSA-N","Average Mass":252.475,"Monoisotopic Mass":251.90894}
{"CAS":"312637-48-2","Substance Name":"THIQ","IUPAC Name":"(3R)-N-[(2R)-3-(4-Chlorophenyl)-1-{4-cyclohexyl-4-[(1H-1,2,4-triazol-1-yl)methyl]piperidin-1-yl}-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide","Molecular Formula":"C33H41ClN6O2","SMILES":"ClC1=CC=C(C[C@@H](NC(=O)[C@H]2CC3=C(CN2)C=CC=C3)C(=O)N2CCC(CN3C=NC=N3)(CC2)C2CCCCC2)C=C1","InChI":"InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1","InChIKey":"HLCHESOMJVGDSJ-LOYHVIPDSA-N","Average Mass":589.18,"Monoisotopic Mass":588.29795}
{"CAS":"216503-57-0","Substance Name":"Alemtuzumab"}
{"CAS":"13709-49-4","Substance Name":"Yttrium fluoride (YF3)","IUPAC Name":"Yttrium trifluoride","Molecular Formula":"F3Y","SMILES":"F[Y](F)F","InChI":"InChI=1S/3FH.Y/h3*1H;/q;;;+3/p-3","InChIKey":"RBORBHYCVONNJH-UHFFFAOYSA-K","Average Mass":145.90105,"Monoisotopic Mass":145.90105}
{"CAS":"253-66-7","Substance Name":"Cinnoline","IUPAC Name":"Cinnoline","Molecular Formula":"C8H6N2","SMILES":"C1=CC=C2N=NC=CC2=C1","InChI":"InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H","InChIKey":"WCZVZNOTHYJIEI-UHFFFAOYSA-N","Average Mass":130.15,"Monoisotopic Mass":130.0531}
{"CAS":"36322-90-4","Substance Name":"Piroxicam","IUPAC Name":"4-Hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-1,2-dihydro-1lambda~6~,2-benzothiazine-3-carboxamide","Molecular Formula":"C15H13N3O4S","SMILES":"CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O","InChI":"InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)","InChIKey":"QYSPLQLAKJAUJT-UHFFFAOYSA-N","Average Mass":331.35,"Monoisotopic Mass":331.06268}
{"CAS":"149-32-6","Substance Name":"Erythritol","IUPAC Name":"(2R,3S)-Butane-1,2,3,4-tetrol","Molecular Formula":"C4H10O4","SMILES":"OC[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+","InChIKey":"UNXHWFMMPAWVPI-ZXZARUISSA-N","Average Mass":122.12,"Monoisotopic Mass":122.05791}
{"CAS":"1434-54-4","Substance Name":"Pregnenolone carbonitrile","IUPAC Name":"3beta-Hydroxy-20-oxopregn-5-ene-16alpha-carbonitrile","Molecular Formula":"C22H31NO2","SMILES":"[H][C@@]12C[C@@H](C#N)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1","InChIKey":"VSBHRRMYCDQLJF-ZDNYCOCVSA-N","Average Mass":341.495,"Monoisotopic Mass":341.23548}
{"CAS":"112-02-7","Substance Name":"Hexadecyl trimethyl ammonium chloride","IUPAC Name":"N,N,N-Trimethylhexadecan-1-aminium chloride","Molecular Formula":"C19H42ClN","SMILES":"[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C","InChI":"InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1","InChIKey":"WOWHHFRSBJGXCM-UHFFFAOYSA-M","Average Mass":320,"Monoisotopic Mass":319.30058}
{"CAS":"441798-33-0","Substance Name":"Macitentan","IUPAC Name":"N-[5-(4-Bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'-propylsulfuric diamide","Molecular Formula":"C19H20Br2N6O4S","SMILES":"CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)","InChIKey":"JGCMEBMXRHSZKX-UHFFFAOYSA-N","Average Mass":588.28,"Monoisotopic Mass":585.96335}
{"CAS":"144060-53-7","Substance Name":"Febuxostat","IUPAC Name":"2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid","Molecular Formula":"C16H16N2O3S","SMILES":"CC(C)COC1=CC=C(C=C1C#N)C1=NC(C)=C(S1)C(O)=O","InChI":"InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)","InChIKey":"BQSJTQLCZDPROO-UHFFFAOYSA-N","Average Mass":316.38,"Monoisotopic Mass":316.08816}
{"CAS":"23476-83-7","Substance Name":"3,12-Bis(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane dichloride","Molecular Formula":"C18H36Cl4N4O2","SMILES":"[Cl-].[Cl-].OC(CCl)CN1CC[N+]2(CC1)CC[N+]1(CCN(CC(O)CCl)CC1)CC2","InChI":"InChI=1/C18H36Cl2N4O2.2ClH/c19-13-17(25)15-21-1-5-23(6-2-21)9-11-24(12-10-23)7-3-22(4-8-24)16-18(26)14-20;;/h17-18,25-26H,1-16H2;2*1H/q+2;;/p-2","InChIKey":"QZJPEEOEZVHUAE-UHFFFAOYNA-L","Average Mass":482.31,"Monoisotopic Mass":480.15924}
{"CAS":"63126-89-6","Substance Name":"Benedict's reagent","IUPAC Name":"Copper(2+) sodium hydrogen carbonate hydroxide sulfate--2-hydroxypropane-1,2,3-tricarboxylic acid (1/2/1/1/1/1)","Molecular Formula":"C7H10CuNa2O15S","SMILES":"[OH-].[Na+].[Na+].[Cu++].OC([O-])=O.[O-]S([O-])(=O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O","InChI":"InChI=1S/C6H8O7.CH2O3.Cu.2Na.H2O4S.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;;1-5(2,3)4;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;;;(H2,1,2,3,4);1H2/q;;+2;2*+1;;/p-4","InChIKey":"QFKWSRIUZIYLCK-UHFFFAOYSA-J","Average Mass":475.73,"Monoisotopic Mass":474.88318}
{"CAS":"20410-95-1","Substance Name":"alpha-Naloxol","IUPAC Name":"17-(Prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-3,6alpha,14-triol","Molecular Formula":"C19H23NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@H](C4)[C@]1(O)CC[C@@H]2O","InChI":"InChI=1S/C19H23NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,13-14,17,21-23H,1,5-10H2/t13-,14+,17-,18-,19+/m0/s1","InChIKey":"HMWHERQFMBEHNG-AQQQZIQISA-N","Average Mass":329.396,"Monoisotopic Mass":329.16271}
{"CAS":"681492-22-8","Substance Name":"Delamanid","IUPAC Name":"(2R)-2-Methyl-6-nitro-2-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole","Molecular Formula":"C25H25F3N4O6","SMILES":"C[C@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)CN2C=C(N=C2O1)[N+]([O-])=O","InChI":"InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1","InChIKey":"XDAOLTSRNUSPPH-XMMPIXPASA-N","Average Mass":534.492,"Monoisotopic Mass":534.17262}
{"CAS":"17306-46-6","Substance Name":"Rhoifolin","IUPAC Name":"5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C27H30O14","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1","InChIKey":"RPMNUQRUHXIGHK-PYXJVEIZSA-N","Average Mass":578.523,"Monoisotopic Mass":578.16356}
{"CAS":"3068-88-0","Substance Name":"beta-Butyrolactone","IUPAC Name":"4-Methyloxetan-2-one","Molecular Formula":"C4H6O2","SMILES":"CC1CC(=O)O1","InChI":"InChI=1/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3","InChIKey":"GSCLMSFRWBPUSK-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"616-44-4","Substance Name":"Thiophene, 3-methyl-","IUPAC Name":"3-Methylthiophene","Molecular Formula":"C5H6S","SMILES":"CC1=CSC=C1","InChI":"InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3","InChIKey":"QENGPZGAWFQWCZ-UHFFFAOYSA-N","Average Mass":98.16,"Monoisotopic Mass":98.01902}
{"CAS":"101-29-1","Substance Name":"Pelvirinic acid","IUPAC Name":"(3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid","Molecular Formula":"C7H5I2NO3","SMILES":"OC(=O)CN1C=C(I)C(=O)C(I)=C1","InChI":"InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)","InChIKey":"PVBALTLWZVEAIO-UHFFFAOYSA-N","Average Mass":404.93,"Monoisotopic Mass":404.83588}
{"CAS":"552-12-5","Substance Name":"D-Galactopyranuronic acid","IUPAC Name":"D-Galactopyranuronic acid","Molecular Formula":"C6H10O7","SMILES":"OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1","InChIKey":"AEMOLEFTQBMNLQ-YMDCURPLSA-N","Average Mass":194.139,"Monoisotopic Mass":194.04265}
{"CAS":"23887-46-9","Substance Name":"Cinepazide","IUPAC Name":"1-{4-[2-Oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one","Molecular Formula":"C22H31N3O5","SMILES":"COC1=CC(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC","InChI":"InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3","InChIKey":"RCUDFXMNPQNBDU-UHFFFAOYSA-N","Average Mass":417.506,"Monoisotopic Mass":417.22637}
{"CAS":"135-48-8","Substance Name":"Pentacene","IUPAC Name":"Pentacene","Molecular Formula":"C22H14","SMILES":"C1=CC2=CC3=CC4=CC5=CC=CC=C5C=C4C=C3C=C2C=C1","InChI":"InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","InChIKey":"SLIUAWYAILUBJU-UHFFFAOYSA-N","Average Mass":278.354,"Monoisotopic Mass":278.10955}
{"CAS":"144-76-3","Substance Name":"Sulfoxone","IUPAC Name":"{Sulfonylbis[(4,1-phenylene)azanediyl]}dimethanesulfinic acid","Molecular Formula":"C14H16N2O6S3","SMILES":"OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1","InChI":"InChI=1/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)","InChIKey":"NEDPPCHNEOMTJV-UHFFFAOYSA-N","Average Mass":404.47,"Monoisotopic Mass":404.01705}
{"CAS":"84226-12-0","Substance Name":"Eticlopride","IUPAC Name":"3-Chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide","Molecular Formula":"C17H25ClN2O3","SMILES":"CCN1CCC[C@H]1CNC(=O)C1=C(OC)C(Cl)=CC(CC)=C1O","InChI":"InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1","InChIKey":"AADCDMQTJNYOSS-LBPRGKRZSA-N","Average Mass":340.85,"Monoisotopic Mass":340.15537}
{"CAS":"970-73-0","Substance Name":"Gallocatechin","IUPAC Name":"(2R,3S)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol","Molecular Formula":"C15H14O7","SMILES":"O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1","InChIKey":"XMOCLSLCDHWDHP-SWLSCSKDSA-N","Average Mass":306.27,"Monoisotopic Mass":306.07395}
{"CAS":"111-22-8","Substance Name":"Triethylene glycol dinitrate","IUPAC Name":"[(Ethane-1,2-diyl)bis(oxy)ethane-2,1-diyl] dinitrate","Molecular Formula":"C6H12N2O8","SMILES":"[O-][N+](=O)OCCOCCOCCO[N+]([O-])=O","InChI":"InChI=1S/C6H12N2O8/c9-7(10)15-5-3-13-1-2-14-4-6-16-8(11)12/h1-6H2","InChIKey":"AGCQZYRSTIRJFM-UHFFFAOYSA-N","Average Mass":240.168,"Monoisotopic Mass":240.05937}
{"CAS":"518-69-4","Substance Name":"Corydaline","IUPAC Name":"(13S,13aR)-2,3,9,10-Tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline","Molecular Formula":"C22H27NO4","SMILES":"COC1=C(OC)C=C2[C@H]3[C@@H](C)C4=C(CN3CCC2=C1)C(OC)=C(OC)C=C4","InChI":"InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1","InChIKey":"VRSRXLJTYQVOHC-YEJXKQKISA-N","Average Mass":369.461,"Monoisotopic Mass":369.19401}
{"CAS":"318498-76-9","Substance Name":"Flopristin","IUPAC Name":"(3R,4R,5E,10E,12E,14S,16R,26aR)-16-Fluoro-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin\ne-1,7,22-trione","Molecular Formula":"C28H38FN3O6","SMILES":"CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)C2=COC(C[C@H](F)C[C@H](O)\\C=C(/C)\\C=C\\CNC(=O)\\C=C\\[C@H]1C)=N2","InChI":"InChI=1S/C28H38FN3O6/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-37-25)27(35)32-12-6-8-23(32)28(36)38-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5+,10-9+,18-13+/t19-,20-,21-,23-,26-/m1/s1","InChIKey":"DFSJQGCLWZVMOD-IQIMCDJDSA-N","Average Mass":531.625,"Monoisotopic Mass":531.27446}
{"CAS":"195532-12-8","Substance Name":"Pradofloxacin","IUPAC Name":"8-Cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C21H21FN4O3","SMILES":"OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3C[C@@H]4CCCN[C@@H]4C3)=C(F)C=C2C1=O","InChI":"InChI=1S/C21H21FN4O3/c22-16-6-13-18(26(12-3-4-12)9-15(20(13)27)21(28)29)14(7-23)19(16)25-8-11-2-1-5-24-17(11)10-25/h6,9,11-12,17,24H,1-5,8,10H2,(H,28,29)/t11-,17+/m0/s1","InChIKey":"LZLXHGFNOWILIY-APPDUMDISA-N","Average Mass":396.422,"Monoisotopic Mass":396.15977}
{"CAS":"603-13-4","Substance Name":"Benzene, 1,2,3-trinitro-","IUPAC Name":"1,2,3-Trinitrobenzene","Molecular Formula":"C6H3N3O6","SMILES":"[O-][N+](=O)C1=CC=CC(=C1[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H3N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H","InChIKey":"ONOWMDPHGJEBAZ-UHFFFAOYSA-N","Average Mass":213.105,"Monoisotopic Mass":213.00218}
{"CAS":"78473-71-9","Substance Name":"Enterolactone","IUPAC Name":"(3R,4R)-3,4-Bis[(3-hydroxyphenyl)methyl]oxolan-2-one","Molecular Formula":"C18H18O4","SMILES":"OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1","InChI":"InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1","InChIKey":"HVDGDHBAMCBBLR-WMLDXEAASA-N","Average Mass":298.338,"Monoisotopic Mass":298.12051}
{"CAS":"20644-87-5","Substance Name":"Vanadium hexacarbonyl","Molecular Formula":"C6H6O6V","SMILES":"[V-].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O]","InChI":"InChI=1S/6CHO.V/c6*1-2;/h6*1H;/q;;;;;;-1","InChIKey":"BXLRWXIIWSEZDF-UHFFFAOYSA-N","Average Mass":225.05,"Monoisotopic Mass":224.96094}
{"CAS":"2280-44-6","Substance Name":"D-​Glucopyranose","IUPAC Name":"D-Glucopyranose","Molecular Formula":"C6H12O6","SMILES":"OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1","InChIKey":"WQZGKKKJIJFFOK-GASJEMHNSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"2183-56-4","Substance Name":"Hydromorphinol [INN:BAN:DCF]","IUPAC Name":"17-Methyl-5alpha-4,5-epoxymorphinan-3,6alpha,14-triol","Molecular Formula":"C17H21NO4","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CC[C@@H]4O)=C35","InChI":"InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1","InChIKey":"AABLHGPVOULICI-BRJGLHKUSA-N","Average Mass":303.358,"Monoisotopic Mass":303.14706}
{"CAS":"72-89-9","Substance Name":"Acetyl CoA","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} ethanethioate (non-preferred name)","Molecular Formula":"C23H38N7O17P3S","SMILES":"[H][C@](O)(C(=O)NCCC(=O)NCCSC(C)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@H]([C@H](O)[C@]1([H])OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1","InChIKey":"ZSLZBFCDCINBPY-ZSJPKINUSA-N","Average Mass":809.57,"Monoisotopic Mass":809.12577}
{"CAS":"481-85-6","Substance Name":"Menadiol","IUPAC Name":"2-Methylnaphthalene-1,4-diol","Molecular Formula":"C11H10O2","SMILES":"CC1=C(O)C2=CC=CC=C2C(O)=C1","InChI":"InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3","InChIKey":"ZJTLZYDQJHKRMQ-UHFFFAOYSA-N","Average Mass":174.199,"Monoisotopic Mass":174.06808}
{"CAS":"60617-65-4","Substance Name":"Rhodium(IV) fluoride","Molecular Formula":"F4Rh","SMILES":"[F-].[F-].[F-].[F-].[Rh+4]","InChI":"InChI=1S/4FH.Rh/h4*1H;/q;;;;+4/p-4","InChIKey":"NEZZNADHMSRTOQ-UHFFFAOYSA-J","Average Mass":178.89911,"Monoisotopic Mass":178.89911}
{"CAS":"578-57-4","Substance Name":"Benzene, 1-bromo-2-methoxy-","IUPAC Name":"1-Bromo-2-methoxybenzene","Molecular Formula":"C7H7BrO","SMILES":"COC1=C(Br)C=CC=C1","InChI":"InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3","InChIKey":"HTDQSWDEWGSAMN-UHFFFAOYSA-N","Average Mass":187.036,"Monoisotopic Mass":185.96803}
{"CAS":"13874-75-4","Substance Name":"Samarium dichloride","IUPAC Name":"Samarium(2+) dichloride","Molecular Formula":"Cl2Sm","SMILES":"[Cl-].[Cl-].[Sm++]","InChI":"InChI=1S/2ClH.Sm/h2*1H;/q;;+2/p-2","InChIKey":"VPRJMFJPKMESHB-UHFFFAOYSA-L","Average Mass":221.26,"Monoisotopic Mass":221.85745}
{"CAS":"7775-09-9","Substance Name":"Sodium chlorate","IUPAC Name":"Sodium chlorate","Molecular Formula":"ClNaO3","SMILES":"[Na+].[O-][Cl](=O)=O","InChI":"InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1","InChIKey":"YZHUMGUJCQRKBT-UHFFFAOYSA-M","Average Mass":106.44,"Monoisotopic Mass":105.94337}
{"CAS":"253-82-7","Substance Name":"Quinazoline","IUPAC Name":"Quinazoline","Molecular Formula":"C8H6N2","SMILES":"C1=CC=C2N=CN=CC2=C1","InChI":"InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","InChIKey":"JWVCLYRUEFBMGU-UHFFFAOYSA-N","Average Mass":130.15,"Monoisotopic Mass":130.0531}
{"CAS":"12007-81-7","Substance Name":"Boron silicide (B4Si)","Molecular Formula":"B4Si","SMILES":"B#[Si](#B)(#B)#B","InChI":"InChI=1S/B4Si/c1-5(2,3)4","InChIKey":"GBMIRKSBFMJJAN-UHFFFAOYSA-N","Average Mass":71.33,"Monoisotopic Mass":72.01415}
{"CAS":"675-14-9","Substance Name":"Cyanuric fluoride","IUPAC Name":"2,4,6-Trifluoro-1,3,5-triazine","Molecular Formula":"C3F3N3","SMILES":"FC1=NC(F)=NC(F)=N1","InChI":"InChI=1S/C3F3N3/c4-1-7-2(5)9-3(6)8-1","InChIKey":"VMKJWLXVLHBJNK-UHFFFAOYSA-N","Average Mass":135.049,"Monoisotopic Mass":135.00443}
{"CAS":"112887-68-0","Substance Name":"Raltitrexed","IUPAC Name":"N-(5-{Methyl[(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}thiophene-2-carbonyl)-L-glutamic acid","Molecular Formula":"C21H22N4O6S","SMILES":"CN(CC1=CC2=C(C=C1)N=C(C)NC2=O)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O","InChI":"InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1","InChIKey":"IVTVGDXNLFLDRM-HNNXBMFYSA-N","Average Mass":458.49,"Monoisotopic Mass":458.12601}
{"CAS":"573-22-8","Substance Name":"1-Oxo-1,2,3,4-tetrahydrophenanthrene","IUPAC Name":"3,4-Dihydrophenanthren-1(2H)-one","Molecular Formula":"C14H12O","SMILES":"O=C1CCCC2=C1C=CC1=CC=CC=C21","InChI":"InChI=1S/C14H12O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-2,4-5,8-9H,3,6-7H2","InChIKey":"KBARGPSSEIXDQU-UHFFFAOYSA-N","Average Mass":196.249,"Monoisotopic Mass":196.08882}
{"CAS":"NOCAS_1336405","Substance Name":"Lunatin","Molecular Formula":"C15H10O6","SMILES":"COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O","InChI":"InChI=1S/C15H10O6/c1-21-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-6(16)3-10(12)17/h2-5,16-18H,1H3","InChIKey":"DGZZHABEBFUFSC-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"12280-03-4","Substance Name":"Disodium octaborate tetrahydrate","IUPAC Name":"Sodium 9,11-bis[(oxoboranyl)oxy]bicyclo[5.5.1]hexaboroxane-3,5-bis(olate)--water (2/1/4)","Molecular Formula":"B8H8Na2O17","SMILES":"O.O.O.O.[Na+].[Na+].[O-]B1OB([O-])OB2OB(OB=O)OB(OB=O)OB(O1)O2","InChI":"InChI=1S/B8O13.2Na.4H2O/c9-1-13-5-18-6(14-2-10)20-8-17-4(12)15-3(11)16-7(19-5)21-8;;;;;;/h;;;4*1H2/q-2;2*+1;;;;","InChIKey":"RDMZIKMKSGCBKK-UHFFFAOYSA-N","Average Mass":412.51,"Monoisotopic Mass":414.03013}
{"CAS":"64628-44-0","Substance Name":"Triflumuron","IUPAC Name":"2-Chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide","Molecular Formula":"C15H10ClF3N2O3","SMILES":"FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1","InChI":"InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)","InChIKey":"XAIPTRIXGHTTNT-UHFFFAOYSA-N","Average Mass":358.7,"Monoisotopic Mass":358.0332}
{"CAS":"4475-42-7","Substance Name":"meso-Octamethylcalix(4)pyrrole","IUPAC Name":"5,5,10,10,15,15,20,20-Octamethyl-5,10,15,20,22,24-hexahydroporphyrin","Molecular Formula":"C28H36N4","SMILES":"CC1(C)C2=CC=C(N2)C(C)(C)C2=CC=C(N2)C(C)(C)C2=CC=C(N2)C(C)(C)C2=CC=C1N2","InChI":"InChI=1S/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3","InChIKey":"XZCHDFOYWDLFEY-UHFFFAOYSA-N","Average Mass":428.624,"Monoisotopic Mass":428.294}
{"CAS":"5746-42-9","Substance Name":"Benzilylcholine mustard","IUPAC Name":"2-[(2-Chloroethyl)(methyl)amino]ethyl hydroxy(diphenyl)acetate","Molecular Formula":"C19H22ClNO3","SMILES":"CN(CCCl)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H22ClNO3/c1-21(13-12-20)14-15-24-18(22)19(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,23H,12-15H2,1H3","InChIKey":"QMMKHOXGBKDMKE-UHFFFAOYSA-N","Average Mass":347.84,"Monoisotopic Mass":347.12882}
{"CAS":"29069-24-7","Substance Name":"Prednimustine","IUPAC Name":"11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate","Molecular Formula":"C35H45Cl2NO6","SMILES":"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl","InChI":"InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1","InChIKey":"HFVNWDWLWUCIHC-GUPDPFMOSA-N","Average Mass":646.65,"Monoisotopic Mass":645.26239}
{"CAS":"24279-91-2","Substance Name":"Carboquone","IUPAC Name":"2-[2,5-Bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl carbamate","Molecular Formula":"C15H19N3O5","SMILES":"COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O","InChI":"InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)","InChIKey":"SHHKQEUPHAENFK-UHFFFAOYSA-N","Average Mass":321.333,"Monoisotopic Mass":321.13247}
{"CAS":"1271-86-9","Substance Name":"[(Dimethylamino)methyl]ferrocene","IUPAC Name":"Iron(2+) cyclopenta-2,3,4,5-tetraen-2-id-1-yl 5-[(dimethylamino)methyl]cyclopenta-1,2,3,4-tetraen-1-ide (1/1/1)","Molecular Formula":"C13H17FeN","SMILES":"[Fe].c1cccc1.CN(C)Cc1cccc1","Average Mass":243.131,"Monoisotopic Mass":243.07104}
{"CAS":"692-04-6","Substance Name":"N6-Acetyl-L-lysine","IUPAC Name":"N~6~-Acetyl-L-lysine","Molecular Formula":"C8H16N2O3","SMILES":"CC(=O)NCCCC[C@H](N)C(O)=O","InChI":"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1","InChIKey":"DTERQYGMUDWYAZ-ZETCQYMHSA-N","Average Mass":188.227,"Monoisotopic Mass":188.11609}
{"CAS":"161105-12-0","Substance Name":"Callicarpenal","IUPAC Name":"[(1S,2R,4aR,8aR)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]acetaldehyde","Molecular Formula":"C16H26O","SMILES":"C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC=O","InChI":"InChI=1S/C16H26O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15+,16+/m1/s1","InChIKey":"MPWIIQYWQOBNKS-UGUYLWEFSA-N","Average Mass":234.383,"Monoisotopic Mass":234.19836}
{"CAS":"25905-14-0","Substance Name":"Lavandulyl acetate","IUPAC Name":"5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl acetate","Molecular Formula":"C12H20O2","SMILES":"CC(C)=CCC(COC(C)=O)C(C)=C","InChI":"InChI=1/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3","InChIKey":"HYNGAVZPWWXQIU-UHFFFAOYSA-N","Average Mass":196.29,"Monoisotopic Mass":196.14633}
{"CAS":"303-01-5","Substance Name":"21-Hydroxy-5beta-pregnan-3,20-dion","Molecular Formula":"C21H32O3","SMILES":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1","InChIKey":"USPYDUPOCUYHQL-VEVMSBRDSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"3088-27-5","Substance Name":"Methanolamine","IUPAC Name":"Aminomethanol","Molecular Formula":"CH5NO","SMILES":"NCO","InChI":"InChI=1S/CH5NO/c2-1-3/h3H,1-2H2","InChIKey":"XMYQHJDBLRZMLW-UHFFFAOYSA-N","Average Mass":47.057,"Monoisotopic Mass":47.03711}
{"CAS":"131179-95-8","Substance Name":"Efaproxiral","IUPAC Name":"2-{4-[2-(3,5-Dimethylanilino)-2-oxoethyl]phenoxy}-2-methylpropanoic acid","Molecular Formula":"C20H23NO4","SMILES":"CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1","InChI":"InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)","InChIKey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","Average Mass":341.407,"Monoisotopic Mass":341.16271}
{"CAS":"614-78-8","Substance Name":"(2-Methylphenyl)thiourea","IUPAC Name":"N-(2-Methylphenyl)thiourea","Molecular Formula":"C8H10N2S","SMILES":"CC1=CC=CC=C1NC(N)=S","InChI":"InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)","InChIKey":"ACLZYRNSDLQOIA-UHFFFAOYSA-N","Average Mass":166.24,"Monoisotopic Mass":166.05647}
{"CAS":"60-56-0","Substance Name":"Methimazole","IUPAC Name":"1-Methyl-1,3-dihydro-2H-imidazole-2-thione","Molecular Formula":"C4H6N2S","SMILES":"CN1C=CNC1=S","InChI":"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)","InChIKey":"PMRYVIKBURPHAH-UHFFFAOYSA-N","Average Mass":114.17,"Monoisotopic Mass":114.02517}
{"CAS":"101-41-7","Substance Name":"Methyl phenylacetate","IUPAC Name":"Methyl phenylacetate","Molecular Formula":"C9H10O2","SMILES":"COC(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3","InChIKey":"CRZQGDNQQAALAY-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"74638-76-9","Substance Name":"Kopexil","IUPAC Name":"6-Amino-2-iminopyrimidin-1(2H)-ol","Molecular Formula":"C4H6N4O","SMILES":"NC1=CC=NC(=N)N1O","InChI":"InChI=1S/C4H6N4O/c5-3-1-2-7-4(6)8(3)9/h1-2,6,9H,5H2","InChIKey":"YTKGAYFHUZTLCI-UHFFFAOYSA-N","Average Mass":126.119,"Monoisotopic Mass":126.05416}
{"CAS":"77-58-7","Substance Name":"Dibutyltin dilaurate","IUPAC Name":"Dibutyl[bis(dodecanoyloxy)]stannane","Molecular Formula":"C32H64O4Sn","SMILES":"CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC","InChI":"InChI=1S/2C12H24O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2","InChIKey":"UKLDJPRMSDWDSL-UHFFFAOYSA-L","Average Mass":631.57,"Monoisotopic Mass":632.38266}
{"CAS":"13825-74-6","Substance Name":"Titanyl sulfate","IUPAC Name":"(Oxido)[sulfato(2-)-kappa~2~O,O']titanium","Molecular Formula":"O5STi","SMILES":"O=[Ti]1OS(=O)(=O)O1","InChI":"InChI=1S/H2O4S.O.Ti/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2","InChIKey":"KADRTWZQWGIUGO-UHFFFAOYSA-L","Average Mass":159.92,"Monoisotopic Mass":159.89459}
{"CAS":"5560-78-1","Substance Name":"Teclozan","IUPAC Name":"N,N'-[1,4-Phenylenebis(methylene)]bis[2,2-dichloro-N-(2-ethoxyethyl)acetamide]","Molecular Formula":"C20H28Cl4N2O4","SMILES":"CCOCCN(CC1=CC=C(CN(CCOCC)C(=O)C(Cl)Cl)C=C1)C(=O)C(Cl)Cl","InChI":"InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3","InChIKey":"MSJLJWCAEPENBL-UHFFFAOYSA-N","Average Mass":502.25,"Monoisotopic Mass":500.08032}
{"CAS":"519-74-4","Substance Name":"2-(Diphenylmethyl)piperidine","IUPAC Name":"2-(Diphenylmethyl)piperidine","Molecular Formula":"C18H21N","SMILES":"C1CCC(NC1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H21N/c1-3-9-15(10-4-1)18(16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17-19H,7-8,13-14H2","InChIKey":"RWTNXJXZVGHMGI-UHFFFAOYSA-N","Average Mass":251.373,"Monoisotopic Mass":251.1674}
{"CAS":"NOCAS_1337171","Substance Name":"Urumin"}
{"CAS":"20675-96-1","Substance Name":"trans-Sinapyl alcohol","IUPAC Name":"4-[(1E)-3-Hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol","Molecular Formula":"C11H14O4","SMILES":"COC1=CC(\\C=C\\CO)=CC(OC)=C1O","InChI":"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+","InChIKey":"LZFOPEXOUVTGJS-ONEGZZNKSA-N","Average Mass":210.229,"Monoisotopic Mass":210.08921}
{"CAS":"7228-78-6","Substance Name":"3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride","Molecular Formula":"C23H25ClO12","SMILES":"[Cl-].COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2","InChI":"InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19-,20+,21-,23-;/m1./s1","InChIKey":"YDIKCZBMBPOGFT-DIONPBRTSA-N","Average Mass":528.89,"Monoisotopic Mass":528.10345}
{"CAS":"74469-00-4","Substance Name":"Amoxicillin mixture with Clavulanate potassium","IUPAC Name":"Potassium (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate--(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3\n.2.0]heptane-2-carboxylic acid (1/1/1)","Molecular Formula":"C24H27KN4O10S","SMILES":"[K+].OC\\C=C1/O[C@@H]2CC(=O)N2[C@H]1C([O-])=O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C16H19N3O5S.C8H9NO5.K/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);1,6-7,10H,2-3H2,(H,12,13);/q;;+1/p-1/b;4-1-;/t9-,10-,11+,14-;6-,7-;/m11./s1","InChIKey":"DWHGNUUWCJZQHO-ZVDZYBSKSA-M","Average Mass":602.66,"Monoisotopic Mass":602.1085}
{"CAS":"3593-85-9","Substance Name":"Methandriol dipropionate","IUPAC Name":"17-Methyl-3beta,17beta-androst-5-ene-3,17-diyl dipropanoate","Molecular Formula":"C26H40O4","SMILES":"[H][C@@]12CC[C@](C)(OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CC","InChI":"InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1","InChIKey":"YUKFLTKJFMBYJM-QNSWYLPSSA-N","Average Mass":416.602,"Monoisotopic Mass":416.29266}
{"CAS":"110-71-4","Substance Name":"Ethylene glycol dimethyl ether","IUPAC Name":"1,2-Dimethoxyethane","Molecular Formula":"C4H10O2","SMILES":"COCCOC","InChI":"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3","InChIKey":"XTHFKEDIFFGKHM-UHFFFAOYSA-N","Average Mass":90.122,"Monoisotopic Mass":90.06808}
{"CAS":"335-67-1","Substance Name":"Perfluorooctanoic acid","IUPAC Name":"Pentadecafluorooctanoic acid","Molecular Formula":"C8HF15O2","SMILES":"OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)","InChIKey":"SNGREZUHAYWORS-UHFFFAOYSA-N","Average Mass":414.07,"Monoisotopic Mass":413.9737}
{"CAS":"29915-38-6","Substance Name":"TAPS","IUPAC Name":"3-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonic acid","Molecular Formula":"C7H17NO6S","SMILES":"OCC(CO)(CO)NCCCS(O)(=O)=O","InChI":"InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)","InChIKey":"YNLCVAQJIKOXER-UHFFFAOYSA-N","Average Mass":243.27,"Monoisotopic Mass":243.07766}
{"CAS":"20636-41-3","Substance Name":"Pyrimidine-2,4,5-triol","IUPAC Name":"5-Hydroxypyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C4H4N2O3","SMILES":"OC1=CNC(=O)NC1=O","InChI":"InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)","InChIKey":"OFJNVANOCZHTMW-UHFFFAOYSA-N","Average Mass":128.087,"Monoisotopic Mass":128.02219}
{"CAS":"7791-11-9","Substance Name":"Rubidium chloride (RbCl)","IUPAC Name":"Rubidium chloride","Molecular Formula":"ClRb","SMILES":"Cl[Rb]","InChI":"InChI=1S/ClH.Rb/h1H;/q;+1/p-1","InChIKey":"FGDZQCVHDSGLHJ-UHFFFAOYSA-M","Average Mass":120.92,"Monoisotopic Mass":119.88064}
{"CAS":"12047-11-9","Substance Name":"Barium ferrate (BaFe12O19)"}
{"CAS":"98770-54-8","Substance Name":"6-Methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine--hydrogen chloride (1/1)","IUPAC Name":"6-Methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine--hydrogen chloride (1/1)","Molecular Formula":"C18H27ClN2O","SMILES":"Cl.CCCN(CCC)C1CC2=CNC3=C2C(C1)=C(OC)C=C3","InChI":"InChI=1/C18H26N2O.ClH/c1-4-8-20(9-5-2)14-10-13-12-19-16-6-7-17(21-3)15(11-14)18(13)16;/h6-7,12,14,19H,4-5,8-11H2,1-3H3;1H","InChIKey":"NTDWNHUEFIJQLM-UHFFFAOYSA-N","Average Mass":322.88,"Monoisotopic Mass":322.18119}
{"CAS":"2912-11-0","Substance Name":"Affinisine","Molecular Formula":"C20H24N2O","SMILES":"[H][C@]12CC3=C(N(C)C4=CC=CC=C34)[C@]3([H])C[C@H]([C@H]1CO)\\C(CN23)=C/C","InChI":"InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16+,18-,19-/m0/s1","InChIKey":"UVWQYWHKTZABSO-ILADVTTDSA-N","Average Mass":308.425,"Monoisotopic Mass":308.18886}
{"CAS":"5302-45-4","Substance Name":"3-(Oxaloamino)alanine","IUPAC Name":"3-(Oxaloamino)-L-alanine","Molecular Formula":"C5H8N2O5","SMILES":"[H][C@](N)(CNC(=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1","InChIKey":"NEEQFPMRODQIKX-REOHCLBHSA-N","Average Mass":176.128,"Monoisotopic Mass":176.04332}
{"CAS":"30270-60-1","Substance Name":"Monocerin","IUPAC Name":"(2S,3aR,9bR)-6-Hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydro-5H-furo[3,2-c][2]benzopyran-5-one","Molecular Formula":"C16H20O6","SMILES":"CCC[C@H]1C[C@H]2OC(=O)C3=C(O)C(OC)=C(OC)C=C3[C@H]2O1","InChI":"InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1","InChIKey":"VAYQNUBOZLPGDH-OLXJLDBKSA-N","Average Mass":308.33,"Monoisotopic Mass":308.12599}
{"CAS":"NOCAS_859300","Substance Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside","Molecular Formula":"C27H30O16","SMILES":"CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O","InChI":"InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3","InChIKey":"IKGXIBQEEMLURG-UHFFFAOYSA-N","Average Mass":610.521,"Monoisotopic Mass":610.15338}
{"CAS":"16748-29-1","Substance Name":"L-Ornithine, N2-methyl-","IUPAC Name":"N~2~-Methyl-L-ornithine","Molecular Formula":"C6H14N2O2","SMILES":"CN[C@@H](CCCN)C(O)=O","InChI":"InChI=1S/C6H14N2O2/c1-8-5(6(9)10)3-2-4-7/h5,8H,2-4,7H2,1H3,(H,9,10)/t5-/m0/s1","InChIKey":"OZRWQPFBXDVLAH-YFKPBYRVSA-N","Average Mass":146.19,"Monoisotopic Mass":146.10553}
{"CAS":"23454-33-3","Substance Name":"Trenbolone hexahydrobenzyl carbonate","IUPAC Name":"Cyclohexylmethyl 3-oxoestra-4,9,11-trien-17beta-yl carbonate","Molecular Formula":"C26H34O4","SMILES":"[H][C@@]12CC[C@H](OC(=O)OCC3CCCCC3)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1","InChIKey":"GQJSFWYQKNQCIK-APFRJGHOSA-N","Average Mass":410.554,"Monoisotopic Mass":410.24571}
{"CAS":"69409-94-5","Substance Name":"Fluvalinate","IUPAC Name":"Cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]valinate","Molecular Formula":"C26H22ClF3N2O3","SMILES":"CC(C)C(NC1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1","InChI":"InChI=1/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3","InChIKey":"INISTDXBRIBGOC-UHFFFAOYSA-N","Average Mass":502.92,"Monoisotopic Mass":502.1271}
{"CAS":"272-10-6","Substance Name":"1H-Phosphindole","Molecular Formula":"C8H7P","SMILES":"P1C=CC2=CC=CC=C12","InChI":"InChI=1S/C8H7P/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","InChIKey":"KHGHGZPESHUYCR-UHFFFAOYSA-N","Average Mass":134.118,"Monoisotopic Mass":134.02854}
{"CAS":"16287-68-6","Substance Name":"3,6-Anhydro-1-O-dodecanoylhexitol","IUPAC Name":"3,6-Anhydro-1-O-dodecanoylhexitol","Molecular Formula":"C18H34O6","SMILES":"CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O","InChI":"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3","InChIKey":"LWZFANDGMFTDAV-UHFFFAOYSA-N","Average Mass":346.464,"Monoisotopic Mass":346.23554}
{"CAS":"1266084-51-8","Substance Name":"Acoziborole","Molecular Formula":"C17H14BF4NO3","SMILES":"CC1(C)OB(O)C2=CC(NC(=O)C3=CC=C(F)C=C3C(F)(F)F)=CC=C12","InChI":"InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24)","InChIKey":"PTYGDEXEGLDNAZ-UHFFFAOYSA-N","Average Mass":367.11,"Monoisotopic Mass":367.10029}
{"CAS":"1273593-86-4","Substance Name":"5-[(1R)-2-[[2-[4-[3-[(2-Aminoethyl)dithio]propoxy]-3-methoxyphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-2(1H)-quinolinone","Molecular Formula":"C25H33N3O5S2","SMILES":"COC1=CC(CCNC[C@H](O)C2=C3C=CC(=O)NC3=C(O)C=C2)=CC=C1OCCCSSCCN","InChI":"InChI=1S/C25H33N3O5S2/c1-32-23-15-17(3-7-22(23)33-12-2-13-34-35-14-10-26)9-11-27-16-21(30)18-4-6-20(29)25-19(18)5-8-24(31)28-25/h3-8,15,21,27,29-30H,2,9-14,16,26H2,1H3,(H,28,31)/t21-/m0/s1","InChIKey":"MQROXSOVKCABJV-NRFANRHFSA-N","Average Mass":519.68,"Monoisotopic Mass":519.18616}
{"CAS":"87940-60-1","Substance Name":"Eprobemide","IUPAC Name":"4-Chloro-N-[3-(morpholin-4-yl)propyl]benzamide","Molecular Formula":"C14H19ClN2O2","SMILES":"ClC1=CC=C(C=C1)C(=O)NCCCN1CCOCC1","InChI":"InChI=1S/C14H19ClN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)","InChIKey":"YYFGRAGNYHYWEZ-UHFFFAOYSA-N","Average Mass":282.77,"Monoisotopic Mass":282.11351}
{"CAS":"246861-21-2","Substance Name":"1-(6-Methyl-1,3-benzodioxol-5-yl)-2-propanamine","Molecular Formula":"C11H15NO2","SMILES":"CC(N)CC1=CC2=C(OCO2)C=C1C","InChI":"InChI=1/C11H15NO2/c1-7-3-10-11(14-6-13-10)5-9(7)4-8(2)12/h3,5,8H,4,6,12H2,1-2H3","InChIKey":"HCFHWXDIZOAUTQ-UHFFFAOYNA-N","Average Mass":193.246,"Monoisotopic Mass":193.11028}
{"CAS":"1445751-40-5","Substance Name":"4-Acetoxyethylmethyltryptamine","Molecular Formula":"C15H20N2O2","SMILES":"CCN(C)CCC1=CNC2=C1C(OC(C)=O)=CC=C2","InChI":"InChI=1S/C15H20N2O2/c1-4-17(3)9-8-12-10-16-13-6-5-7-14(15(12)13)19-11(2)18/h5-7,10,16H,4,8-9H2,1-3H3","InChIKey":"OMDKHOOGGJRLLX-UHFFFAOYSA-N","Average Mass":260.337,"Monoisotopic Mass":260.15248}
{"CAS":"956483-03-7","Substance Name":"FV-100","IUPAC Name":"{(2R,3S,5R)-3-Hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2H)-yl]oxolan-2-yl}methyl (2S)-2-amino-3-methylbutanoate--hydrogen chloride (1/1) (non-preferred name)","Molecular Formula":"C27H36ClN3O6","SMILES":"Cl.CCCCCC1=CC=C(C=C1)C1=CC2=CN([C@H]3C[C@H](O)[C@@H](COC(=O)[C@@H](N)C(C)C)O3)C(=O)N=C2O1","InChI":"InChI=1S/C27H35N3O6.ClH/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3;/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3;1H/t20-,22+,23+,24-;/m0./s1","InChIKey":"CAHTYTZOAVUCIU-ZMQZINMSSA-N","Average Mass":534.05,"Monoisotopic Mass":533.22926}
{"CAS":"7790-38-7","Substance Name":"Palladium diiodide","IUPAC Name":"Palladium(2+) diiodide","Molecular Formula":"I2Pd","SMILES":"I[Pd]I","InChI":"InChI=1S/2HI.Pd/h2*1H;/q;;+2/p-2","InChIKey":"HNNUTDROYPGBMR-UHFFFAOYSA-L","Average Mass":360.23,"Monoisotopic Mass":359.71242}
{"CAS":"64-13-1","Substance Name":"4-Methoxyamphetamine","IUPAC Name":"1-(4-Methoxyphenyl)propan-2-amine","Molecular Formula":"C10H15NO","SMILES":"COC1=CC=C(CC(C)N)C=C1","InChI":"InChI=1/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3","InChIKey":"NEGYEDYHPHMHGK-UHFFFAOYSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"30494-78-1","Substance Name":"Tetrafluoroammonium","Molecular Formula":"F4N","SMILES":"F[N+](F)(F)F","InChI":"InChI=1S/F4N/c1-5(2,3)4/q+1","InChIKey":"LDOAUKNENSIPAZ-UHFFFAOYSA-N","Average Mass":90,"Monoisotopic Mass":89.99614}
{"CAS":"763-32-6","Substance Name":"3-Methylbut-3-en-1-ol","IUPAC Name":"3-Methylbut-3-en-1-ol","Molecular Formula":"C5H10O","SMILES":"CC(=C)CCO","InChI":"InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3","InChIKey":"CPJRRXSHAYUTGL-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"7440-48-4","Substance Name":"Cobalt","IUPAC Name":"Cobalt","Molecular Formula":"Co","SMILES":"[Co]","InChI":"InChI=1S/Co","InChIKey":"GUTLYIVDDKVIGB-UHFFFAOYSA-N","Average Mass":58.93319,"Monoisotopic Mass":58.93319}
{"CAS":"5304-34-7","Substance Name":"N-Phenacylthiazolium bromide","IUPAC Name":"3-(2-Oxo-2-phenylethyl)-1,3-thiazol-3-ium bromide","Molecular Formula":"C11H10BrNOS","SMILES":"[Br-].O=C(C[N+]1=CSC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C11H10NOS.BrH/c13-11(8-12-6-7-14-9-12)10-4-2-1-3-5-10;/h1-7,9H,8H2;1H/q+1;/p-1","InChIKey":"CEAFABGKSOIJLH-UHFFFAOYSA-M","Average Mass":284.17,"Monoisotopic Mass":282.96665}
{"CAS":"NOCAS_1047784","Substance Name":"Tricholomalide"}
{"CAS":"22136-76-1","Substance Name":"9,10-dihydroanthracen-9-ylmethanamine","IUPAC Name":"1-(9,10-Dihydroanthracen-9-yl)methanamine","Molecular Formula":"C15H15N","SMILES":"NCC1C2=CC=CC=C2CC2=CC=CC=C12","InChI":"InChI=1S/C15H15N/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-8,15H,9-10,16H2","InChIKey":"GEICAQNIOJFRQN-UHFFFAOYSA-N","Average Mass":209.292,"Monoisotopic Mass":209.12045}
{"CAS":"670-54-2","Substance Name":"Tetracyanoethylene","IUPAC Name":"Ethene-1,1,2,2-tetracarbonitrile","Molecular Formula":"C6N4","SMILES":"N#CC(C#N)=C(C#N)C#N","InChI":"InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10","InChIKey":"NLDYACGHTUPAQU-UHFFFAOYSA-N","Average Mass":128.094,"Monoisotopic Mass":128.0123}
{"CAS":"592-95-0","Substance Name":"Isothiocyanic acid, 4-(methylsulfinyl)-3-butenyl ester","Molecular Formula":"C6H9NOS2","SMILES":"C[S+]([O-])C=CCCN=C=S","InChI":"InChI=1/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3","InChIKey":"QKGJFQMGPDVOQE-UHFFFAOYNA-N","Average Mass":175.26,"Monoisotopic Mass":175.01256}
{"CAS":"1222-05-5","Substance Name":"1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran","IUPAC Name":"4,6,6,7,8,8-Hexamethyl-1,3,4,6,7,8-hexahydroindeno[5,6-c]pyran","Molecular Formula":"C18H26O","SMILES":"CC1C(C)(C)C2=CC3=C(C=C2C1(C)C)C(C)COC3","InChI":"InChI=1/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3","InChIKey":"ONKNPOPIGWHAQC-UHFFFAOYSA-N","Average Mass":258.405,"Monoisotopic Mass":258.19837}
{"CAS":"520-30-9","Substance Name":"Norartocarpetin","IUPAC Name":"2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC(O)=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H","InChIKey":"ZSYPIPFQOQGYHH-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"17092-92-1","Substance Name":"Dihydroactinidiolide","Molecular Formula":"C11H16O2","SMILES":"C[C@@]12CCCC(C)(C)C1=CC(=O)O2","InChI":"InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1","InChIKey":"IMKHDCBNRDRUEB-LLVKDONJSA-N","Average Mass":180.247,"Monoisotopic Mass":180.11503}
{"CAS":"83-30-7","Substance Name":"Benzoic acid, 2,4,6-trihydroxy-","IUPAC Name":"2,4,6-Trihydroxybenzoic acid","Molecular Formula":"C7H6O5","SMILES":"OC(=O)C1=C(O)C=C(O)C=C1O","InChI":"InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)","InChIKey":"IBHWREHFNDMRPR-UHFFFAOYSA-N","Average Mass":170.12,"Monoisotopic Mass":170.02152}
{"CAS":"NOCAS_1030036","Substance Name":"Beryllium sulfite","Molecular Formula":"BeO3S","SMILES":"[Be++].[O-]S([O-])=O","InChI":"InChI=1S/Be.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2","InChIKey":"SJTGEWBHZOQEKZ-UHFFFAOYSA-L","Average Mass":89.07,"Monoisotopic Mass":88.969}
{"CAS":"6540-63-2","Substance Name":"2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]-1-propanol","IUPAC Name":"2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]propan-1-ol","Molecular Formula":"C43H88O3","SMILES":"CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C","InChI":"InChI=1/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3","InChIKey":"ISDBCJSGCHUHFI-UHFFFAOYSA-N","Average Mass":653.174,"Monoisotopic Mass":652.67335}
{"CAS":"127779-20-8","Substance Name":"Saquinavir","IUPAC Name":"N~1~-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinoline-2-carbonyl)-L-aspartamide","Molecular Formula":"C38H50N6O5","SMILES":"CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1","InChIKey":"QWAXKHKRTORLEM-UGJKXSETSA-N","Average Mass":670.855,"Monoisotopic Mass":670.38427}
{"CAS":"81655-41-6","Substance Name":"(+/-)-Mosher's acid","IUPAC Name":"3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid","Molecular Formula":"C10H9F3O3","SMILES":"COC(C(O)=O)(C1=CC=CC=C1)C(F)(F)F","InChI":"InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)","InChIKey":"JJYKJUXBWFATTE-UHFFFAOYSA-N","Average Mass":234.174,"Monoisotopic Mass":234.05038}
{"CAS":"104-15-4","Substance Name":"4-Methylbenzenesulfonic acid","IUPAC Name":"4-Methylbenzene-1-sulfonic acid","Molecular Formula":"C7H8O3S","SMILES":"CC1=CC=C(C=C1)S(O)(=O)=O","InChI":"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)","InChIKey":"JOXIMZWYDAKGHI-UHFFFAOYSA-N","Average Mass":172.2,"Monoisotopic Mass":172.01942}
{"CAS":"62665-97-8","Substance Name":"Progabide acid","Molecular Formula":"C17H15ClFNO3","SMILES":"OC(=O)CCCN=C(C1=CC=C(Cl)C=C1)C1=CC(F)=CC=C1O","InChI":"InChI=1S/C17H15ClFNO3/c18-12-5-3-11(4-6-12)17(20-9-1-2-16(22)23)14-10-13(19)7-8-15(14)21/h3-8,10,21H,1-2,9H2,(H,22,23)","InChIKey":"RRAXPPHKWFOGGL-UHFFFAOYSA-N","Average Mass":335.76,"Monoisotopic Mass":335.07245}
{"CAS":"51415-08-8","Substance Name":"Momilactone B","IUPAC Name":"(3aR,8R,10aR,10bS,10cR)-8-Ethenyl-3-hydroxy-3a,8-dimethyl-2,3,3a,5a,7,8,9,10,10a,10c-decahydro-1H,4H-3,10b-(epoxymethano)phenanthro[10,1-bc]furan-4-one","Molecular Formula":"C20H26O4","SMILES":"[H]C12OC(=O)[C@]3(C)[C@@]1([H])[C@]1(CCC3(O)OC1)[C@]1([H])CC[C@](C)(CC1=C2)C=C","InChI":"InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14?,15+,17-,18+,19+,20?/m1/s1","InChIKey":"SONPFFIKLYCKOY-WXVXRDCTSA-N","Average Mass":330.424,"Monoisotopic Mass":330.18311}
{"CAS":"15600-01-8","Substance Name":"1,1,2,2,3,3-Hexachloropropane","IUPAC Name":"1,1,2,2,3,3-Hexachloropropane","Molecular Formula":"C3H2Cl6","SMILES":"ClC(Cl)C(Cl)(Cl)C(Cl)Cl","InChI":"InChI=1S/C3H2Cl6/c4-1(5)3(8,9)2(6)7/h1-2H","InChIKey":"HVCSXHFGNRDDQR-UHFFFAOYSA-N","Average Mass":250.75,"Monoisotopic Mass":247.82877}
{"CAS":"508-99-6","Substance Name":"Hydrocortisone cyclopentylpropionate","IUPAC Name":"11beta,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 3-cyclopentylpropanoate","Molecular Formula":"C29H42O6","SMILES":"[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC3CCCC3)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1","InChIKey":"DLVOSEUFIRPIRM-KAQKJVHQSA-N","Average Mass":486.649,"Monoisotopic Mass":486.29814}
{"CAS":"364057-50-1","Substance Name":"Abacavir/lamivudine/zidovudine"}
{"CAS":"NOCAS_1028773","Substance Name":"(2S)-2-{[2-(L-Cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}succinic acid","Molecular Formula":"C13H22N2O10S","SMILES":"[H]C(CC(O)=O)(O[C@@]1([H])O[C@]([H])(CO)[C@@H](O)[C@H](O)[C@@]1([H])NC(=O)[C@@H](N)CS)C(O)=O","InChI":"InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1","InChIKey":"UHNHELGKNQMNGF-AOQKXWSCSA-N","Average Mass":398.38,"Monoisotopic Mass":398.09952}
{"CAS":"625-76-3","Substance Name":"Dinitromethane","IUPAC Name":"Dinitromethane","Molecular Formula":"CH2N2O4","SMILES":"[O-][N+](=O)C[N+]([O-])=O","InChI":"InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2","InChIKey":"WINNISSSXBRWMA-UHFFFAOYSA-N","Average Mass":106.037,"Monoisotopic Mass":106.00146}
{"CAS":"24622-72-8","Substance Name":"1-[2-(3-Methylbutoxy)-2-phenylethyl]pyrrolidine","IUPAC Name":"1-[2-(3-Methylbutoxy)-2-phenylethyl]pyrrolidine","Molecular Formula":"C17H27NO","SMILES":"CC(C)CCOC(CN1CCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3","InChIKey":"ISRODTBNJUAWEJ-UHFFFAOYSA-N","Average Mass":261.409,"Monoisotopic Mass":261.20926}
{"CAS":"88-04-0","Substance Name":"4-Chloro-3,5-dimethylphenol","IUPAC Name":"4-Chloro-3,5-dimethylphenol","Molecular Formula":"C8H9ClO","SMILES":"CC1=CC(O)=CC(C)=C1Cl","InChI":"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","InChIKey":"OSDLLIBGSJNGJE-UHFFFAOYSA-N","Average Mass":156.61,"Monoisotopic Mass":156.03419}
{"CAS":"30299-08-2","Substance Name":"Clinofibrate","IUPAC Name":"2,2'-[2~3~,2~4~,2~5~,2~6~-Tetrahydro-2~2~H-[1~1~,2~1~:2~1~,3~1~-terphenyl]-1~4~,3~4~-diylbis(oxy)]bis(2-methylbutanoic acid)","Molecular Formula":"C28H36O6","SMILES":"CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O","InChI":"InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)","InChIKey":"BMOVQUBVGICXQN-UHFFFAOYSA-N","Average Mass":468.59,"Monoisotopic Mass":468.25119}
{"CAS":"8029-10-5","Substance Name":"(Anthracen-1-yl)methanolate","IUPAC Name":"(Anthracen-1-yl)methanolate","Molecular Formula":"C15H11O","SMILES":"[O-]CC1=CC=CC2=CC3=CC=CC=C3C=C12","InChI":"InChI=1S/C15H11O/c16-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H,10H2/q-1","InChIKey":"RHZUVFJBSILHOK-UHFFFAOYSA-N","Average Mass":207.253,"Monoisotopic Mass":207.08154}
{"CAS":"4684-28-0","Substance Name":"Norscopolamine","IUPAC Name":"(1R,2S,4R,5S,7r)-3-Oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate","Molecular Formula":"C16H19NO4","SMILES":"[H][C@]12O[C@@]1([H])[C@@]1([H])C[C@@H](C[C@]2([H])N1)OC(=O)[C@H](CO)C1=CC=CC=C1","InChI":"InChI=1S/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2/t10-,11-,12+,13-,14-,15+/m1/s1","InChIKey":"MOYZEMOPQDTDHA-KYFQHEKYSA-N","Average Mass":289.331,"Monoisotopic Mass":289.13141}
{"CAS":"51799-32-7","Substance Name":"N-(1-Phenylpropan-2-yl)propan-1-amine","IUPAC Name":"N-(1-Phenylpropan-2-yl)propan-1-amine","Molecular Formula":"C12H19N","SMILES":"CCCNC(C)CC1=CC=CC=C1","InChI":"InChI=1/C12H19N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3","InChIKey":"SNPGTHLGFHVIDA-UHFFFAOYSA-N","Average Mass":177.291,"Monoisotopic Mass":177.15175}
{"CAS":"1344-43-0","Substance Name":"Manganous oxide","IUPAC Name":"Manganese(2+) oxide","Molecular Formula":"MnO","SMILES":"[O--].[Mn++]","InChI":"InChI=1S/Mn.O/q+2;-2","InChIKey":"PPNAOCWZXJOHFK-UHFFFAOYSA-N","Average Mass":70.937,"Monoisotopic Mass":70.93296}
{"CAS":"35891-70-4","Substance Name":"(+)-Myriocin","IUPAC Name":"(2S,3R,4R,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid","Molecular Formula":"C21H39NO6","SMILES":"CCCCCCC(=O)CCCCCC\\C=C\\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O","InChI":"InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1","InChIKey":"ZZIKIHCNFWXKDY-GNTQXERDSA-N","Average Mass":401.544,"Monoisotopic Mass":401.27774}
{"CAS":"12510-42-8","Substance Name":"Erionite"}
{"CAS":"551-09-7","Substance Name":"N-(1-Naphthyl)ethylenediamine","IUPAC Name":"N~1~-(Naphthalen-1-yl)ethane-1,2-diamine","Molecular Formula":"C12H14N2","SMILES":"NCCNC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2","InChIKey":"NULAJYZBOLVQPQ-UHFFFAOYSA-N","Average Mass":186.258,"Monoisotopic Mass":186.1157}
{"CAS":"721-19-7","Substance Name":"2,2-Dimethyl-5-(2-phenylethenyl)-1,3-oxazolidin-4-one","IUPAC Name":"2,2-Dimethyl-5-(2-phenylethenyl)-1,3-oxazolidin-4-one","Molecular Formula":"C13H15NO2","SMILES":"CC1(C)NC(=O)C(O1)C=CC1=CC=CC=C1","InChI":"InChI=1/C13H15NO2/c1-13(2)14-12(15)11(16-13)9-8-10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,14,15)","InChIKey":"VEZXEOWXHFHYHC-UHFFFAOYSA-N","Average Mass":217.268,"Monoisotopic Mass":217.11028}
{"CAS":"NOCAS_1028623","Substance Name":"Galmic","Molecular Formula":"C51H60N10O11","SMILES":"[H]C(CCCCN)(NC(=O)[C@]1(C)NC(=O)C2=C(C)OC(=N2)[C@@](C)(NC(=O)C2=C(C)OC(=N2)[C@@](C)(NC(=O)C2=C(C)OC1=N2)C(=O)NCC1CCCCC1)C(=O)NC1C2=CC=CC=C2C2=C1C=CC=C2)C(=O)OC","InChI":"InChI=1S/C51H60N10O11/c1-26-36-41(64)61-51(6,45(68)55-38-32-21-13-11-19-30(32)31-20-12-14-22-33(31)38)48-58-37(28(3)72-48)40(63)60-50(5,44(67)54-34(42(65)69-7)23-15-16-24-52)47-57-35(27(2)71-47)39(62)59-49(4,46(56-36)70-26)43(66)53-25-29-17-9-8-10-18-29/h11-14,19-22,29,34,38H,8-10,15-18,23-25,52H2,1-7H3,(H,53,66)(H,54,67)(H,55,68)(H,59,62)(H,60,63)(H,61,64)/t34-,49-,50-,51-/m0/s1","InChIKey":"DOHGPSDHRIKTDB-KBAHWNQNSA-N","Average Mass":989.1,"Monoisotopic Mass":988.4443}
{"CAS":"13537-32-1","Substance Name":"Phosphorofluoridic acid","IUPAC Name":"Phosphorofluoridic acid","Molecular Formula":"FH2O3P","SMILES":"OP(O)(F)=O","InChI":"InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)","InChIKey":"DWYMPOCYEZONEA-UHFFFAOYSA-N","Average Mass":99.985,"Monoisotopic Mass":99.97256}
{"CAS":"56411-57-5","Substance Name":"Lipoteichoic Acid"}
{"CAS":"12165-21-8","Substance Name":"Technetium oxide","IUPAC Name":"Technetium(7+) oxide (2/7)","Molecular Formula":"O7Tc2","SMILES":"[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Tc+7].[Tc+7]","InChI":"InChI=1S/7O.2Tc/q7*-2;2*+7","InChIKey":"IOWOAQVVLHHFTL-UHFFFAOYSA-N","Average Mass":305.99,"Monoisotopic Mass":305.96}
{"CAS":"227947-06-0","Substance Name":"EPI 001","IUPAC Name":"3-(4-{2-[4-(3-Chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol","Molecular Formula":"C21H27ClO5","SMILES":"CC(C)(C1=CC=C(OCC(O)CO)C=C1)C1=CC=C(OCC(O)CCl)C=C1","InChI":"InChI=1/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3","InChIKey":"HDTYUHNZRYZEEB-UHFFFAOYSA-N","Average Mass":394.89,"Monoisotopic Mass":394.1547}
{"CAS":"1562-94-3","Substance Name":"4,4'-Dimethoxyazoxybenzene","IUPAC Name":"1-Methoxy-4-[(4-methoxyphenyl)-NNO-azoxy]benzene","Molecular Formula":"C14H14N2O3","SMILES":"COC1=CC=C(C=C1)N=[N+]([O-])C1=CC=C(OC)C=C1","InChI":"InChI=1S/C14H14N2O3/c1-18-13-7-3-11(4-8-13)15-16(17)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3","InChIKey":"KAEZRSFWWCTVNP-UHFFFAOYSA-N","Average Mass":258.277,"Monoisotopic Mass":258.10044}
{"CAS":"57856-11-8","Substance Name":"2-[Bis(1-methylethyl)amino]ethyl ethyl P-methylphosphonite","IUPAC Name":"2-[Di(propan-2-yl)amino]ethyl ethyl methylphosphonite","Molecular Formula":"C11H26NO2P","SMILES":"CCOP(C)OCCN(C(C)C)C(C)C","InChI":"InChI=1/C11H26NO2P/c1-7-13-15(6)14-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3","InChIKey":"OIQVKKOBTVZIFE-UHFFFAOYSA-N","Average Mass":235.308,"Monoisotopic Mass":235.17012}
{"CAS":"81-07-2","Substance Name":"Saccharin","IUPAC Name":"1H-1lambda~6~,2-Benzothiazole-1,1,3(2H)-trione","Molecular Formula":"C7H5NO3S","SMILES":"O=C1NS(=O)(=O)C2=C1C=CC=C2","InChI":"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)","InChIKey":"CVHZOJJKTDOEJC-UHFFFAOYSA-N","Average Mass":183.18,"Monoisotopic Mass":182.99901}
{"CAS":"611-53-0","Substance Name":"Ibacitabine","IUPAC Name":"2'-Deoxy-5-iodocytidine","Molecular Formula":"C9H12IN3O4","SMILES":"NC1=NC(=O)N(C=C1I)[C@H]1C[C@H](O)[C@@H](CO)O1","InChI":"InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1","InChIKey":"WEVJJMPVVFNAHZ-RRKCRQDMSA-N","Average Mass":353.116,"Monoisotopic Mass":352.98725}
{"CAS":"1315-01-1","Substance Name":"Tin disulphide","IUPAC Name":"Tin(4+) disulfide","Molecular Formula":"S2Sn","SMILES":"[S--].[S--].[Sn+4]","InChI":"InChI=1S/2S.Sn/q2*-2;+4","InChIKey":"TUTLDIXHQPSHHQ-UHFFFAOYSA-N","Average Mass":182.83,"Monoisotopic Mass":183.84634}
{"CAS":"41078-02-8","Substance Name":"Enprofylline","IUPAC Name":"3-Propyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C8H10N4O2","SMILES":"CCCN1C2=C(NC=N2)C(=O)NC1=O","InChI":"InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)","InChIKey":"SIQPXVQCUCHWDI-UHFFFAOYSA-N","Average Mass":194.194,"Monoisotopic Mass":194.08038}
{"CAS":"503-05-9","Substance Name":"Malvalic acid","IUPAC Name":"7-(2-Octylcycloprop-1-en-1-yl)heptanoic acid","Molecular Formula":"C18H32O2","SMILES":"CCCCCCCCC1=C(CCCCCCC(O)=O)C1","InChI":"InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)","InChIKey":"HPSSZFFAYWBIPY-UHFFFAOYSA-N","Average Mass":280.452,"Monoisotopic Mass":280.24023}
{"CAS":"100490-36-6","Substance Name":"Tosufloxacin","IUPAC Name":"7-(3-Aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid","Molecular Formula":"C19H15F3N4O3","SMILES":"NC1CCN(C1)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O","InChI":"InChI=1/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)","InChIKey":"WUWFMDMBOJLQIV-UHFFFAOYSA-N","Average Mass":404.349,"Monoisotopic Mass":404.10962}
{"CAS":"149-45-1","Substance Name":"Tiron","IUPAC Name":"Disodium 4,5-dihydroxybenzene-1,3-disulfonate","Molecular Formula":"C6H4Na2O8S2","SMILES":"[Na+].[Na+].OC1=C(O)C(=CC(=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2","InChIKey":"ISWQCIVKKSOKNN-UHFFFAOYSA-L","Average Mass":314.19,"Monoisotopic Mass":313.9143}
{"CAS":"872874-11-8","Substance Name":"(3R)-7-Bromo-5-(2-fluorophenyl)-1,3-dihydro-3-methyl-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H12BrFN2O","SMILES":"C[C@@H]1N=C(C2=CC=CC=C2F)C2=CC(Br)=CC=C2NC1=O","InChI":"InChI=1S/C16H12BrFN2O/c1-9-16(21)20-14-7-6-10(17)8-12(14)15(19-9)11-4-2-3-5-13(11)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1","InChIKey":"QEFZCKUXGLDPPT-VIFPVBQESA-N","Average Mass":347.187,"Monoisotopic Mass":346.0117}
{"CAS":"22120-36-1","Substance Name":"5-Fluoro-N,N-dimethyl-1H-indole-3-ethanamine","IUPAC Name":"2-(5-Fluoro-1H-indol-3-yl)-N,N-dimethylethan-1-amine","Molecular Formula":"C12H15FN2","SMILES":"CN(C)CCC1=CNC2=C1C=C(F)C=C2","InChI":"InChI=1S/C12H15FN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3","InChIKey":"BXYDWQABVPBLBU-UHFFFAOYSA-N","Average Mass":206.264,"Monoisotopic Mass":206.12193}
{"CAS":"204697-65-4","Substance Name":"Olcegepant","IUPAC Name":"N-{(2S)-6-Amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nalpha-[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidine-1-carbonyl]-D-tyrosinamide","Molecular Formula":"C38H47Br2N9O5","SMILES":"NCCCC[C@H](NC(=O)[C@@H](CC1=CC(Br)=C(O)C(Br)=C1)NC(=O)N1CCC(CC1)N1CC2=CC=CC=C2NC1=O)C(=O)N1CCN(CC1)C1=CC=NC=C1","InChI":"InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1","InChIKey":"ITIXDWVDFFXNEG-JHOUSYSJSA-N","Average Mass":869.66,"Monoisotopic Mass":867.20669}
{"CAS":"548-26-5","Substance Name":"2,4,5,7-Tetrabromo-3,6-fluorandiol","IUPAC Name":"Disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate","Molecular Formula":"C20H6Br4Na2O5","SMILES":"[Na+].[Na+].[O-]C(=O)C1=C(C=CC=C1)C1=C2C=C(Br)C(=O)C(Br)=C2OC2=C(Br)C([O-])=C(Br)C=C12","InChI":"InChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2","InChIKey":"SEACYXSIPDVVMV-UHFFFAOYSA-L","Average Mass":691.859,"Monoisotopic Mass":687.67441}
{"CAS":"78967-07-4","Substance Name":"Mofezolac","IUPAC Name":"[3,4-Bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid","Molecular Formula":"C19H17NO5","SMILES":"COC1=CC=C(C=C1)C1=NOC(CC(O)=O)=C1C1=CC=C(OC)C=C1","InChI":"InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)","InChIKey":"DJEIHHYCDCTAAH-UHFFFAOYSA-N","Average Mass":339.347,"Monoisotopic Mass":339.11067}
{"CAS":"7778-54-3","Substance Name":"Calcium hypochlorite","IUPAC Name":"Calcium dihypochlorite","Molecular Formula":"CaCl2O2","SMILES":"[Ca++].[O-]Cl.[O-]Cl","InChI":"InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1","InChIKey":"ZKQDCIXGCQPQNV-UHFFFAOYSA-N","Average Mass":142.98,"Monoisotopic Mass":141.89013}
{"CAS":"95-55-6","Substance Name":"2-Aminophenol","IUPAC Name":"2-Aminophenol","Molecular Formula":"C6H7NO","SMILES":"NC1=C(O)C=CC=C1","InChI":"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","InChIKey":"CDAWCLOXVUBKRW-UHFFFAOYSA-N","Average Mass":109.128,"Monoisotopic Mass":109.05276}
{"CAS":"34887-52-0","Substance Name":"Fenisorex","Molecular Formula":"C16H16FNO","SMILES":"CN[C@H]1CC2=CC=C(F)C=C2[C@H](O1)C1=CC=CC=C1","InChI":"InChI=1S/C16H16FNO/c1-18-15-9-12-7-8-13(17)10-14(12)16(19-15)11-5-3-2-4-6-11/h2-8,10,15-16,18H,9H2,1H3/t15-,16-/m1/s1","InChIKey":"HEXAHJRXDZDVLR-HZPDHXFCSA-N","Average Mass":257.308,"Monoisotopic Mass":257.12159}
{"CAS":"74698-43-4","Substance Name":"2-{[1-(1,3-Benzodioxol-5-yl)-2-propanyl]amino}ethanol","IUPAC Name":"2-{[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]amino}ethan-1-ol","Molecular Formula":"C12H17NO3","SMILES":"CC(CC1=CC2=C(OCO2)C=C1)NCCO","InChI":"InChI=1/C12H17NO3/c1-9(13-4-5-14)6-10-2-3-11-12(7-10)16-8-15-11/h2-3,7,9,13-14H,4-6,8H2,1H3","InChIKey":"SCUUYKMQDUDNBP-UHFFFAOYSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"10138-62-2","Substance Name":"Holmium chloride (HoCl3)","IUPAC Name":"Holmium trichloride","Molecular Formula":"Cl3Ho","SMILES":"Cl[Ho](Cl)Cl","InChI":"InChI=1S/3ClH.Ho/h3*1H;/q;;;+3/p-3","InChIKey":"PYOOBRULIYNHJR-UHFFFAOYSA-K","Average Mass":271.28,"Monoisotopic Mass":269.83689}
{"CAS":"13494-91-2","Substance Name":"Gallium(III) sulfate","IUPAC Name":"Gallium sulfate (2/3)","Molecular Formula":"Ga2O12S3","SMILES":"[Ga+3].[Ga+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Ga.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6","InChIKey":"UXLRWZBQRAWBQA-UHFFFAOYSA-H","Average Mass":427.61,"Monoisotopic Mass":425.70634}
{"CAS":"73003-40-4","Substance Name":"5-Azulenemethanol, 1,2,3,3a,4,5,6,7(or 1,2,3,4,5,6,7,8)-octahydro-.alpha.,.alpha.,3,8-tetramethyl-","IUPAC Name":"2-(3,8-Dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol","Molecular Formula":"C15H26O","SMILES":"CC1CCC2=C(C)CCC(CC12)C(C)(C)O","InChI":"InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3","InChIKey":"LGOFSGDSFQNIAT-UHFFFAOYSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"89197-32-0","Substance Name":"Efaroxan","IUPAC Name":"2-(2-Ethyl-2,3-dihydro-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole","Molecular Formula":"C13H16N2O","SMILES":"CCC1(CC2=C(O1)C=CC=C2)C1=NCCN1","InChI":"InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)","InChIKey":"RATZLMXRALDSJW-UHFFFAOYSA-N","Average Mass":216.284,"Monoisotopic Mass":216.12626}
{"CAS":"104-76-7","Substance Name":"2-Ethyl-1-hexanol","IUPAC Name":"2-Ethylhexan-1-ol","Molecular Formula":"C8H18O","SMILES":"CCCCC(CC)CO","InChI":"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3","InChIKey":"YIWUKEYIRIRTPP-UHFFFAOYSA-N","Average Mass":130.231,"Monoisotopic Mass":130.13576}
{"CAS":"1342300-14-4","Substance Name":"Serinolamide A","Molecular Formula":"C23H45NO3","SMILES":"CCCCCCCCCCCCC\\C=C\\CCC(=O)N(C)[C@H](CO)COC","InChI":"InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24(2)22(20-25)21-27-3/h16-17,22,25H,4-15,18-21H2,1-3H3/b17-16+/t22-/m1/s1","InChIKey":"CJAVPRNATZCNLN-NBRGKURFSA-N","Average Mass":383.617,"Monoisotopic Mass":383.33994}
{"CAS":"1947-37-1","Substance Name":"L-Triptophyl-L-methyionyl-L-alpha-aspartyl-L-phenylalaninamide","Molecular Formula":"C29H36N6O6S","SMILES":"CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","InChI":"InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23-,24-/m0/s1","InChIKey":"RGYLYUZOGHTBRF-BIHRQFPBSA-N","Average Mass":596.7,"Monoisotopic Mass":596.2417}
{"CAS":"100629-51-4","Substance Name":"Bryostatin"}
{"CAS":"548-83-4","Substance Name":"Galangin","IUPAC Name":"3,5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O5","SMILES":"OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1","InChI":"InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H","InChIKey":"VCCRNZQBSJXYJD-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"8050-31-5","Substance Name":"Resin acids and Rosin acids, esters with glycerol"}
{"CAS":"42935-17-1","Substance Name":"Prostaglandin H2","IUPAC Name":"(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}hept-5-enoic acid","Molecular Formula":"C20H32O5","SMILES":"CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","InChIKey":"YIBNHAJFJUQSRA-YNNPMVKQSA-N","Average Mass":352.471,"Monoisotopic Mass":352.22497}
{"CAS":"23593-75-1","Substance Name":"Clotrimazole","IUPAC Name":"1-[(2-Chlorophenyl)(diphenyl)methyl]-1H-imidazole","Molecular Formula":"C22H17ClN2","SMILES":"ClC1=C(C=CC=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H","InChIKey":"VNFPBHJOKIVQEB-UHFFFAOYSA-N","Average Mass":344.84,"Monoisotopic Mass":344.10803}
{"CAS":"2078-54-8","Substance Name":"Propofol","IUPAC Name":"2,6-Di(propan-2-yl)phenol","Molecular Formula":"C12H18O","SMILES":"CC(C)C1=CC=CC(C(C)C)=C1O","InChI":"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3","InChIKey":"OLBCVFGFOZPWHH-UHFFFAOYSA-N","Average Mass":178.275,"Monoisotopic Mass":178.13576}
{"CAS":"506-23-0","Substance Name":"alpha-Eleostearic acid","IUPAC Name":"(9Z,11E,13E)-Octadeca-9,11,13-trienoic acid","Molecular Formula":"C18H30O2","SMILES":"CCCC\\C=C\\C=C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-","InChIKey":"CUXYLFPMQMFGPL-WPOADVJFSA-N","Average Mass":278.436,"Monoisotopic Mass":278.22458}
{"CAS":"61237-21-6","Substance Name":"Diphlorethol","Molecular Formula":"C12H10O6","SMILES":"OC1=CC(O)=C(OC2=CC(O)=CC(O)=C2)C(O)=C1","InChI":"InChI=1S/C12H10O6/c13-6-1-7(14)3-9(2-6)18-12-10(16)4-8(15)5-11(12)17/h1-5,13-17H","InChIKey":"RUMGQPPKMHUYEF-UHFFFAOYSA-N","Average Mass":250.206,"Monoisotopic Mass":250.04774}
{"CAS":"17243-38-8","Substance Name":"Azidocillin","IUPAC Name":"(2S,5R,6R)-6-{[(2R)-2-Azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C16H17N5O4S","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N]#N)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1","InChIKey":"ODFHGIPNGIAMDK-NJBDSQKTSA-N","Average Mass":375.4,"Monoisotopic Mass":375.10012}
{"CAS":"497-38-1","Substance Name":"Bicyclo[2.2.1]heptan-2-one","IUPAC Name":"Bicyclo[2.2.1]heptan-2-one","Molecular Formula":"C7H10O","SMILES":"O=C1CC2CCC1C2","InChI":"InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2","InChIKey":"KPMKEVXVVHNIEY-UHFFFAOYSA-N","Average Mass":110.156,"Monoisotopic Mass":110.07317}
{"CAS":"37178-37-3","Substance Name":"Etilevodopa","IUPAC Name":"Ethyl 3-hydroxy-L-tyrosinate","Molecular Formula":"C11H15NO4","SMILES":"CCOC(=O)[C@@H](N)CC1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/t8-/m0/s1","InChIKey":"NULMGOSOSZBEQL-QMMMGPOBSA-N","Average Mass":225.244,"Monoisotopic Mass":225.10011}
{"CAS":"10049-16-8","Substance Name":"Vanadium tetrafluoride","IUPAC Name":"Vanadium(4+) tetrafluoride","Molecular Formula":"F4V","SMILES":"[F-].[F-].[F-].[F-].[V+4]","InChI":"InChI=1S/4FH.V/h4*1H;/q;;;;+4/p-4","InChIKey":"JTWLHYPUICYOLE-UHFFFAOYSA-J","Average Mass":126.9351,"Monoisotopic Mass":126.93757}
{"CAS":"16893-12-2","Substance Name":"Hexaammineplatinum(4+) tetrachloride","Molecular Formula":"Cl4H18N6Pt","SMILES":"N.N.N.N.N.N.[Cl-].[Cl-].[Cl-].[Cl-].[Pt+4]","InChI":"InChI=1S/4ClH.6H3N.Pt/h4*1H;6*1H3;/q;;;;;;;;;;+4/p-4","InChIKey":"JYSAWBDXSVLKCG-UHFFFAOYSA-J","Average Mass":439.07,"Monoisotopic Mass":436.9995}
{"CAS":"62973-76-6","Substance Name":"Azanidazole","IUPAC Name":"4-[(E)-2-(1-Methyl-5-nitro-1H-imidazol-2-yl)ethenyl]pyrimidin-2-amine","Molecular Formula":"C10H10N6O2","SMILES":"CN1C(\\C=C\\C2=NC(N)=NC=C2)=NC=C1[N+]([O-])=O","InChI":"InChI=1S/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)/b3-2+","InChIKey":"LHIALLMPKJMSIQ-NSCUHMNNSA-N","Average Mass":246.23,"Monoisotopic Mass":246.08652}
{"CAS":"592542-59-1","Substance Name":"Rigosertib","IUPAC Name":"N-(2-Methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)glycine","Molecular Formula":"C21H25NO8S","SMILES":"COC1=CC(OC)=C(\\C=C\\S(=O)(=O)CC2=CC(NCC(O)=O)=C(OC)C=C2)C(OC)=C1","InChI":"InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+","InChIKey":"OWBFCJROIKNMGD-BQYQJAHWSA-N","Average Mass":451.49,"Monoisotopic Mass":451.13009}
{"CAS":"1317-39-1","Substance Name":"Cuprous oxide","IUPAC Name":"Dicopper(1+) oxide","Molecular Formula":"Cu2O","SMILES":"[O--].[Cu+].[Cu+]","InChI":"InChI=1S/2Cu.O/q2*+1;-2","InChIKey":"KRFJLUBVMFXRPN-UHFFFAOYSA-N","Average Mass":143.091,"Monoisotopic Mass":141.85411}
{"CAS":"3778-73-2","Substance Name":"Ifosfamide","IUPAC Name":"3-(2-Chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2lambda~5~-oxazaphosphinan-2-one","Molecular Formula":"C7H15Cl2N2O2P","SMILES":"ClCCNP1(=O)OCCCN1CCCl","InChI":"InChI=1/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)","InChIKey":"HOMGKSMUEGBAAB-UHFFFAOYSA-N","Average Mass":261.08,"Monoisotopic Mass":260.02482}
{"CAS":"513-10-0","Substance Name":"Echothiophate iodide","IUPAC Name":"2-[(Diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethan-1-aminium iodide","Molecular Formula":"C9H23INO3PS","SMILES":"[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C","InChI":"InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1","InChIKey":"OVXQHPWHMXOFRD-UHFFFAOYSA-M","Average Mass":383.23,"Monoisotopic Mass":383.0181}
{"CAS":"629643-26-1","Substance Name":"5-[2-(4-Hydroxy-2-methoxyphenyl)ethenyl]benzene-1,3-diol","IUPAC Name":"5-[2-(4-Hydroxy-2-methoxyphenyl)ethenyl]benzene-1,3-diol","Molecular Formula":"C15H14O4","SMILES":"COC1=C(C=CC2=CC(O)=CC(O)=C2)C=CC(O)=C1","InChI":"InChI=1S/C15H14O4/c1-19-15-9-12(16)5-4-11(15)3-2-10-6-13(17)8-14(18)7-10/h2-9,16-18H,1H3","InChIKey":"CFQSTARVCGBYNJ-UHFFFAOYSA-N","Average Mass":258.273,"Monoisotopic Mass":258.08921}
{"CAS":"900-95-8","Substance Name":"Triphenyltin acetate","IUPAC Name":"(Acetyloxy)(triphenyl)stannane","Molecular Formula":"C20H18O2Sn","SMILES":"CC(=O)O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1","InChIKey":"WDQNIWFZKXZFAY-UHFFFAOYSA-M","Average Mass":409.072,"Monoisotopic Mass":410.03288}
{"CAS":"3124-93-4","Substance Name":"Ethynerone","IUPAC Name":"21-Chloro-17-hydroxy-17alpha-19-norpregna-4,9-dien-20-yn-3-one","Molecular Formula":"C20H23ClO2","SMILES":"C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCl","InChI":"InChI=1S/C20H23ClO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-9H2,1H3/t17-,18+,19+,20-/m1/s1","InChIKey":"KEOBKPHJNAILCW-FUMNGEBKSA-N","Average Mass":330.85,"Monoisotopic Mass":330.13866}
{"CAS":"20427-58-1","Substance Name":"Zinc hydroxide","IUPAC Name":"Zinc dihydroxide","Molecular Formula":"H2O2Zn","SMILES":"[OH-].[OH-].[Zn++]","InChI":"InChI=1S/2H2O.Zn/h2*1H2;/q;;+2/p-2","InChIKey":"UGZADUVQMDAIAO-UHFFFAOYSA-L","Average Mass":99.39,"Monoisotopic Mass":97.93462}
{"CAS":"24394-14-7","Substance Name":"(2Z,4E)-5-[(1R,5R,8S)-8-Hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-2,4-pentadienoic acid","Molecular Formula":"C15H20O5","SMILES":"C\\C(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\\C(O)=O","InChI":"InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1","InChIKey":"IZGYIFFQBZWOLJ-UUZREKTLSA-N","Average Mass":280.32,"Monoisotopic Mass":280.13107}
{"CAS":"35634-10-7","Substance Name":"[1.1.1]Propellane","IUPAC Name":"Tricyclo[1.1.1.0~1,3~]pentane","Molecular Formula":"C5H6","SMILES":"C1C23CC12C3","InChI":"InChI=1S/C5H6/c1-4-2-5(1,4)3-4/h1-3H2","InChIKey":"ZTXSPLGEGCABFL-UHFFFAOYSA-N","Average Mass":66.103,"Monoisotopic Mass":66.04695}
{"CAS":"759-73-9","Substance Name":"1-Ethyl-1-nitrosourea","IUPAC Name":"N-Ethyl-N-nitrosourea","Molecular Formula":"C3H7N3O2","SMILES":"CCN(N=O)C(N)=O","InChI":"InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)","InChIKey":"FUSGACRLAFQQRL-UHFFFAOYSA-N","Average Mass":117.108,"Monoisotopic Mass":117.05383}
{"CAS":"13818-75-2","Substance Name":"Gadolinium bromide (GdBr3)","IUPAC Name":"Gadolinium tribromide","Molecular Formula":"Br3Gd","SMILES":"Br[Gd](Br)Br","InChI":"InChI=1S/3BrH.Gd/h3*1H;/q;;;+3/p-3","InChIKey":"KGOKDPWKDBWITQ-UHFFFAOYSA-K","Average Mass":396.96,"Monoisotopic Mass":394.67912}
{"CAS":"1612154-44-5","Substance Name":"Maximiscin","Molecular Formula":"C23H31NO8","SMILES":"COC(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@@H]1ON1C=CC(O)=C([C@@H]2[C@@H](C)C[C@@H](C)C[C@H]2C=C)C1=O","InChI":"InChI=1S/C23H31NO8/c1-5-13-9-11(2)8-12(3)17(13)18-15(25)6-7-24(22(18)29)32-21-14(23(30)31-4)10-16(26)19(27)20(21)28/h5-7,10-13,16-17,19-21,25-28H,1,8-9H2,2-4H3/t11-,12+,13-,16+,17-,19+,20+,21-/m1/s1","InChIKey":"BHUFOFQGYXAGAC-XMGLCDBZSA-N","Average Mass":449.5,"Monoisotopic Mass":449.20497}
{"CAS":"22981-32-4","Substance Name":"Ammonium Cyanate","IUPAC Name":"Cyanic acid--ammonia (1/1)","Molecular Formula":"CH4N2O","SMILES":"N.OC#N","InChI":"InChI=1S/CHNO.H3N/c2-1-3;/h3H;1H3","InChIKey":"QYTOONVFPBUIJG-UHFFFAOYSA-N","Average Mass":60.056,"Monoisotopic Mass":60.03236}
{"CAS":"4197-24-4","Substance Name":"4-[(4-Aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline--hydrogen chloride (1/1)","IUPAC Name":"4-[(4-Aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline--hydrogen chloride (1/1)","Molecular Formula":"C21H22ClN3","SMILES":"Cl.CC1=CC(=CC=C1N)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C(C)=C1","InChI":"InChI=1S/C21H21N3.ClH/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17;/h3-12,23H,22,24H2,1-2H3;1H","InChIKey":"HZLHRDBTVSZCBS-UHFFFAOYSA-N","Average Mass":351.88,"Monoisotopic Mass":351.15022}
{"CAS":"27610-08-8","Substance Name":"Estrone tetraacetylglucoside","Molecular Formula":"C32H40O11","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@]1([H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(C)=O)[C@]([H])(OC(C)=O)[C@@]1([H])OC(C)=O)C=C3","InChI":"InChI=1S/C32H40O11/c1-16(33)38-15-26-28(39-17(2)34)29(40-18(3)35)30(41-19(4)36)31(43-26)42-21-7-9-22-20(14-21)6-8-24-23(22)12-13-32(5)25(24)10-11-27(32)37/h7,9,14,23-26,28-31H,6,8,10-13,15H2,1-5H3/t23-,24-,25+,26-,28-,29+,30-,31-,32+/m1/s1","InChIKey":"IMZSXCARTLIDBP-AVEGWIILSA-N","Average Mass":600.661,"Monoisotopic Mass":600.25706}
{"CAS":"470-40-6","Substance Name":"cis-thujopsene","IUPAC Name":"(1aR,4aR,8aR)-2,4a,8,8-Tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene","Molecular Formula":"C15H24","SMILES":"CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12","InChI":"InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1","InChIKey":"WXQGPFZDVCRBME-BPLDGKMQSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"563-72-4","Substance Name":"Ethanedioic acid, calcium salt","IUPAC Name":"Calcium ethanedioate","Molecular Formula":"C2CaO4","SMILES":"[Ca++].[O-]C(=O)C([O-])=O","InChI":"InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2","InChIKey":"QXDMQSPYEZFLGF-UHFFFAOYSA-L","Average Mass":128.096,"Monoisotopic Mass":127.94225}
{"CAS":"25474-92-4","Substance Name":"Disulfur dinitride","Molecular Formula":"N2S2","SMILES":"S1N=S=N1","InChI":"InChI=1S/N2S2/c1-3-2-4-1","InChIKey":"HGFWWXXKPBDJAH-UHFFFAOYSA-N","Average Mass":92.13,"Monoisotopic Mass":91.95029}
{"CAS":"25317-44-6","Substance Name":"3-Hydroxy-4-[2-[2-sulfo-4-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,7-naphthalenedisulfonic acid","IUPAC Name":"3-Hydroxy-4-({2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonic acid","Molecular Formula":"C22H16N4O13S4","SMILES":"OC1=C(C=C2C=C(C=CC2=C1N=NC1=CC=C(C=C1S(O)(=O)=O)N=NC1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O","InChI":"InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)","InChIKey":"KMNTUASVUKNVJS-UHFFFAOYSA-N","Average Mass":672.63,"Monoisotopic Mass":671.95967}
{"CAS":"12138-07-7","Substance Name":"Thorium sulfide (ThS2)","IUPAC Name":"Bis(sulfido)thorium","Molecular Formula":"S2Th","SMILES":"S=[Th]=S","InChI":"InChI=1S/2S.Th","InChIKey":"YJIBHPVNTVUEPU-UHFFFAOYSA-N","Average Mass":296.16,"Monoisotopic Mass":295.9822}
{"CAS":"722450-07-9","Substance Name":"(1S,5R,13S,17R)-4-(2-Phenylethyl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-ol","Molecular Formula":"C24H27NO2","SMILES":"[H][C@@]12CCC[C@@]3([H])[C@@]4([H])CC5=C(C(O1)=C(O)C=C5)[C@@]23CCN4CCC1=CC=CC=C1","InChI":"InChI=1S/C24H27NO2/c26-20-10-9-17-15-19-18-7-4-8-21-24(18,22(17)23(20)27-21)12-14-25(19)13-11-16-5-2-1-3-6-16/h1-3,5-6,9-10,18-19,21,26H,4,7-8,11-15H2/t18-,19+,21-,24+/m0/s1","InChIKey":"JZVQXSYNZPVRTQ-FPRSRYDQSA-N","Average Mass":361.485,"Monoisotopic Mass":361.20418}
{"CAS":"950782-86-2","Substance Name":"Indaziflam","IUPAC Name":"N~2~-[(1R,2S)-2,6-Dimethyl-2,3-dihydro-1H-inden-1-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine","Molecular Formula":"C16H20FN5","SMILES":"CC(F)C1=NC(N)=NC(N[C@@H]2[C@@H](C)CC3=C2C=C(C)C=C3)=N1","InChI":"InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)/t9-,10?,13+/m0/s1","InChIKey":"YFONKFDEZLYQDH-BOURZNODSA-N","Average Mass":301.369,"Monoisotopic Mass":301.17027}
{"CAS":"54890-03-8","Substance Name":"Dodecahydroxycyclohexane","IUPAC Name":"Cyclohexane-1,1,2,2,3,3,4,4,5,5,6,6-dodecol","Molecular Formula":"C6H12O12","SMILES":"OC1(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C1(O)O","InChI":"InChI=1S/C6H12O12/c7-1(8)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12/h7-18H","InChIKey":"MZIPHGCOJCDHPI-UHFFFAOYSA-N","Average Mass":276.15,"Monoisotopic Mass":276.03288}
{"CAS":"3131-23-5","Substance Name":"4-Hydroxyestrone","IUPAC Name":"3,4-Dihydroxyestra-1,3,5(10)-trien-17-one","Molecular Formula":"C18H22O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C(O)=C(O)C=C3","InChI":"InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1","InChIKey":"XQZVQQZZOVBNLU-QDTBLXIISA-N","Average Mass":286.371,"Monoisotopic Mass":286.1569}
{"CAS":"479-20-9","Substance Name":"Atranorin","IUPAC Name":"3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate","Molecular Formula":"C19H18O8","SMILES":"COC(=O)C1=C(O)C(C)=C(OC(=O)C2=C(O)C(C=O)=C(O)C=C2C)C=C1C","InChI":"InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3","InChIKey":"YLOYKYXNDHOHHT-UHFFFAOYSA-N","Average Mass":374.345,"Monoisotopic Mass":374.10017}
{"CAS":"471-35-2","Substance Name":"Cacodyl","IUPAC Name":"Tetramethyldiarsane","Molecular Formula":"C4H12As2","SMILES":"C[As](C)[As](C)C","InChI":"InChI=1S/C4H12As2/c1-5(2)6(3)4/h1-4H3","InChIKey":"RSKPLCGMBWEANE-UHFFFAOYSA-N","Average Mass":209.983,"Monoisotopic Mass":209.93709}
{"CAS":"55299-10-0","Substance Name":"Pivoxazepam","IUPAC Name":"7-Chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl 2,2-dimethylpropanoate","Molecular Formula":"C20H19ClN2O3","SMILES":"CC(C)(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O","InChI":"InChI=1/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)","InChIKey":"FTJLKTBLZOULCL-UHFFFAOYSA-N","Average Mass":370.83,"Monoisotopic Mass":370.10842}
{"CAS":"NOCAS_1045147","Substance Name":"Cerium uranium blue"}
{"CAS":"33887-02-4","Substance Name":"Clonazolam","IUPAC Name":"6-(2-Chlorophenyl)-1-methyl-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","Molecular Formula":"C17H12ClN5O2","SMILES":"CC1=NN=C2CN=C(C3=C(Cl)C=CC=C3)C3=C(C=CC(=C3)[N+]([O-])=O)N12","InChI":"InChI=1S/C17H12ClN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3","InChIKey":"XJRGLCAWBRZUFC-UHFFFAOYSA-N","Average Mass":353.77,"Monoisotopic Mass":353.06795}
{"CAS":"14348-16-4","Substance Name":"5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydro-4H-chromen-4-one","Molecular Formula":"C16H14O5","SMILES":"CC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C=C1O","InChI":"InChI=1/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3","InChIKey":"SLFZBNOERHGNMI-UHFFFAOYNA-N","Average Mass":286.283,"Monoisotopic Mass":286.08412}
{"CAS":"108-00-9","Substance Name":"N,N-Dimethylethylenediamine","IUPAC Name":"N~1~,N~1~-Dimethylethane-1,2-diamine","Molecular Formula":"C4H12N2","SMILES":"CN(C)CCN","InChI":"InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3","InChIKey":"DILRJUIACXKSQE-UHFFFAOYSA-N","Average Mass":88.154,"Monoisotopic Mass":88.10005}
{"CAS":"24623-77-6","Substance Name":"Aluminium hydroxide oxide","IUPAC Name":"Hydroxyalumanone","Molecular Formula":"AlHO2","SMILES":"O[Al]=O","InChI":"InChI=1S/Al.H2O.O/h;1H2;/q+1;;/p-1","InChIKey":"FAHBNUUHRFUEAI-UHFFFAOYSA-M","Average Mass":59.988,"Monoisotopic Mass":59.97919}
{"CAS":"381231-18-1","Substance Name":"Macimorelin","Molecular Formula":"C26H30N6O3","SMILES":"CC(C)(N)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)NC=O","InChI":"InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1","InChIKey":"UJVDJAPJQWZRFR-DHIUTWEWSA-N","Average Mass":474.565,"Monoisotopic Mass":474.23794}
{"CAS":"101345-60-2","Substance Name":"Thiafentanil","Molecular Formula":"C22H28N2O4S","SMILES":"COCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CS2)CC1)C(=O)OC","InChI":"InChI=1S/C22H28N2O4S/c1-27-17-20(25)24(18-7-4-3-5-8-18)22(21(26)28-2)11-14-23(15-12-22)13-10-19-9-6-16-29-19/h3-9,16H,10-15,17H2,1-2H3","InChIKey":"HFRKHTCPWUOGHM-UHFFFAOYSA-N","Average Mass":416.54,"Monoisotopic Mass":416.17698}
{"CAS":"1282512-48-4","Substance Name":"Taselisib","IUPAC Name":"2-Methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide","Molecular Formula":"C24H28N8O2","SMILES":"CC(C)N1N=C(C)N=C1C1=CN2CCOC3=C(C=CC(=C3)C3=CN(N=C3)C(C)(C)C(N)=O)C2=N1","InChI":"InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)","InChIKey":"BEUQXVWXFDOSAQ-UHFFFAOYSA-N","Average Mass":460.542,"Monoisotopic Mass":460.23352}
{"CAS":"23434-86-8","Substance Name":"1-(3-(1,3-Benzodioxol-5-yl)-1-oxo-2-propenyl)piperidine","IUPAC Name":"3-(2H-1,3-Benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one","Molecular Formula":"C15H17NO3","SMILES":"O=C(C=CC1=CC2=C(OCO2)C=C1)N1CCCCC1","InChI":"InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2","InChIKey":"BLPUOQGPBJPXRL-UHFFFAOYSA-N","Average Mass":259.305,"Monoisotopic Mass":259.12084}
{"CAS":"566-48-3","Substance Name":"4-Hydroxyandrostenedione","IUPAC Name":"4-Hydroxyandrost-4-ene-3,17-dione","Molecular Formula":"C19H26O3","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C","InChI":"InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1","InChIKey":"OSVMTWJCGUFAOD-KZQROQTASA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"7727-15-3","Substance Name":"Aluminum bromide (AlBr3)","IUPAC Name":"Aluminium tribromide","Molecular Formula":"AlBr3","SMILES":"[Al+3].[Br-].[Br-].[Br-]","InChI":"InChI=1S/Al.3BrH/h;3*1H/q+3;;;/p-3","InChIKey":"PQLAYKMGZDUDLQ-UHFFFAOYSA-K","Average Mass":266.694,"Monoisotopic Mass":263.73655}
{"CAS":"75530-68-6","Substance Name":"Nilvadipine","IUPAC Name":"3-Methyl 5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C19H19N3O6","SMILES":"COC(=O)C1=C(NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N","InChI":"InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3","InChIKey":"FAIIFDPAEUKBEP-UHFFFAOYSA-N","Average Mass":385.376,"Monoisotopic Mass":385.12739}
{"CAS":"54383-66-3","Substance Name":"Jasmolone","IUPAC Name":"4-Hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one","Molecular Formula":"C11H16O2","SMILES":"CC\\C=C\\CC1=C(C)C(O)CC1=O","InChI":"InChI=1/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+","InChIKey":"SVRKACAGHUZSGU-SNAWJCMRSA-N","Average Mass":180.247,"Monoisotopic Mass":180.11503}
{"CAS":"15827-60-8","Substance Name":"Diethylenetriaminepenta(methylenephosphonic acid)","IUPAC Name":"[Ethane-1,2-diylnitrilobis(methylene)]pentakis(phosphonic acid)","Molecular Formula":"C9H28N3O15P5","SMILES":"OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O","InChI":"InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)","InChIKey":"DUYCTCQXNHFCSJ-UHFFFAOYSA-N","Average Mass":573.198,"Monoisotopic Mass":573.02085}
{"CAS":"15263-53-3","Substance Name":"Cartap","IUPAC Name":"S,S'-[2-(Dimethylamino)propane-1,3-diyl] dicarbamothioate","Molecular Formula":"C7H15N3O2S2","SMILES":"CN(C)C(CSC(N)=O)CSC(N)=O","InChI":"InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)","InChIKey":"IRUJZVNXZWPBMU-UHFFFAOYSA-N","Average Mass":237.34,"Monoisotopic Mass":237.06057}
{"CAS":"3233-69-0","Substance Name":"Estradiol 17-sulfate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl hydrogen sulfate","Molecular Formula":"C18H24O5S","SMILES":"[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1","InChIKey":"JSUDNGPWAXYETN-ZBRFXRBCSA-N","Average Mass":352.45,"Monoisotopic Mass":352.13445}
{"CAS":"162652-95-1","Substance Name":"4'-Deoxy-20',20'-difluoro-C'-norvincaleukoblastine","IUPAC Name":"Methyl 4beta-(acetyloxy)-15-[(4R,6S,8S)-4-(1,1-difluoroethyl)-8-(methoxycarbonyl)-1,3,4,5,6,7,8,9-octahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3beta-hydroxy-16-methoxy-1-methyl-2beta,5alpha,12beta,1\n9alpha-6,7-didehydroaspidospermidine-3alpha-carboxylate","Molecular Formula":"C45H54F2N4O8","SMILES":"[H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@@H]5C[C@H](CN(C5)CC5=C4NC4=C5C=CC=C4)C(C)(F)F)C(=O)OC)N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC","InChI":"InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1","InChIKey":"NMDYYWFGPIMTKO-KLCPSUAYSA-N","Average Mass":816.944,"Monoisotopic Mass":816.39097}
{"CAS":"270-53-1","Substance Name":"2H-Indene","IUPAC Name":"2H-Indene","Molecular Formula":"C9H8","SMILES":"C1C=C2C=CC=CC2=C1","InChI":"InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2","InChIKey":"BQTJMKIHKULPCZ-UHFFFAOYSA-N","Average Mass":116.163,"Monoisotopic Mass":116.0626}
{"CAS":"79-10-7","Substance Name":"Acrylic acid","IUPAC Name":"Prop-2-enoic acid","Molecular Formula":"C3H4O2","SMILES":"OC(=O)C=C","InChI":"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","InChIKey":"NIXOWILDQLNWCW-UHFFFAOYSA-N","Average Mass":72.063,"Monoisotopic Mass":72.02113}
{"CAS":"585543-15-3","Substance Name":"Losmapimod","IUPAC Name":"6-[5-(Cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide","Molecular Formula":"C22H26FN3O2","SMILES":"CC1=C(C=C(C=C1F)C(=O)NC1CC1)C1=NC=C(C=C1)C(=O)NCC(C)(C)C","InChI":"InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)","InChIKey":"KKYABQBFGDZVNQ-UHFFFAOYSA-N","Average Mass":383.467,"Monoisotopic Mass":383.2009}
{"CAS":"1189131-49-4","Substance Name":"Balsaminapentaol","IUPAC Name":"(1S,4S,7S,10S,23R,24R)-9alpha,10,14-Trimethyl-8beta-4,9-cyclo-9,10-secocholesta-5,25-diene-1,7,19,23,24-pentol","Molecular Formula":"C30H50O5","SMILES":"[H][C@@]12CC[C@H](O)[C@](C)(CO)C1=C[C@H](O)[C@@]1([H])[C@]3(C)CC[C@H]([C@H](C)C[C@@H](O)[C@H](O)C(C)=C)[C@@]3(C)CC[C@@]21C","InChI":"InChI=1S/C30H50O5/c1-17(2)25(35)22(32)14-18(3)19-10-11-30(7)26-23(33)15-21-20(8-9-24(34)28(21,5)16-31)27(26,4)12-13-29(19,30)6/h15,18-20,22-26,31-35H,1,8-14,16H2,2-7H3/t18-,19-,20-,22-,23+,24+,25-,26-,27+,28-,29-,30+/m1/s1","InChIKey":"LJWAEAIXBCCHLR-ITWKNSBQSA-N","Average Mass":490.725,"Monoisotopic Mass":490.36582}
{"CAS":"13477-00-4","Substance Name":"Chloric acid, barium salt (2:1)","IUPAC Name":"Barium dichlorate","Molecular Formula":"BaCl2O6","SMILES":"[Ba++].[O-][Cl](=O)=O.[O-][Cl](=O)=O","InChI":"InChI=1S/Ba.2ClHO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2","InChIKey":"ISFLYIRWQDJPDR-UHFFFAOYSA-L","Average Mass":304.22,"Monoisotopic Mass":303.81244}
{"CAS":"50-44-2","Substance Name":"6-Mercaptopurine","IUPAC Name":"1,9-Dihydro-6H-purine-6-thione","Molecular Formula":"C5H4N4S","SMILES":"S=C1NC=NC2=C1N=CN2","InChI":"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","InChIKey":"GLVAUDGFNGKCSF-UHFFFAOYSA-N","Average Mass":152.18,"Monoisotopic Mass":152.01567}
{"CAS":"17418-58-5","Substance Name":"C.I. Disperse Red 60","IUPAC Name":"1-Amino-4-hydroxy-2-phenoxyanthracene-9,10-dione","Molecular Formula":"C20H13NO4","SMILES":"NC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(O)C=C1OC1=CC=CC=C1","InChI":"InChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2","InChIKey":"MHXFWEJMQVIWDH-UHFFFAOYSA-N","Average Mass":331.327,"Monoisotopic Mass":331.08446}
{"CAS":"163597-25-9","Substance Name":"(4alpha,5alpha,25S)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid","IUPAC Name":"(25S)-4alpha-Methyl-3,7,11-trioxo-5alpha-ergosta-8,24(28)-dien-26-oic acid","Molecular Formula":"C29H40O5","SMILES":"C[C@H](CCC(=C)[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O","InChI":"InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18+,19-,20+,21+,28+,29-/m1/s1","InChIKey":"DVORYMAGXQGBQK-HPRYJKPLSA-N","Average Mass":468.634,"Monoisotopic Mass":468.28757}
{"CAS":"52942-31-1","Substance Name":"Etoperidone","IUPAC Name":"2-{3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl}-4,5-diethyl-2,4-dihydro-3H-1,2,4-triazol-3-one","Molecular Formula":"C19H28ClN5O","SMILES":"CCN1C(=O)N(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)N=C1CC","InChI":"InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3","InChIKey":"IZBNNCFOBMGTQX-UHFFFAOYSA-N","Average Mass":377.92,"Monoisotopic Mass":377.19824}
{"CAS":"109536-69-8","Substance Name":"Magnesium monoperoxyphthalate","IUPAC Name":"Magnesium 2-carboxylatobenzoate","Molecular Formula":"C8H4MgO5","SMILES":"[Mg++].[O-]OC(=O)C1=CC=CC=C1C([O-])=O","InChI":"InChI=1S/C8H6O5.Mg/c9-7(10)5-3-1-2-4-6(5)8(11)13-12;/h1-4,12H,(H,9,10);/q;+2/p-2","InChIKey":"USSBDBZGEDUBHE-UHFFFAOYSA-L","Average Mass":204.42,"Monoisotopic Mass":203.99092}
{"CAS":"127420-50-2","Substance Name":"Eusiderin","IUPAC Name":"(2R,3R)-5-Methoxy-3-methyl-7-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine","Molecular Formula":"C22H26O6","SMILES":"COC1=CC(=CC(OC)=C1OC)[C@H]1OC2=C(O[C@@H]1C)C(OC)=CC(CC=C)=C2","InChI":"InChI=1S/C22H26O6/c1-7-8-14-9-16(23-3)22-19(10-14)28-20(13(2)27-22)15-11-17(24-4)21(26-6)18(12-15)25-5/h7,9-13,20H,1,8H2,2-6H3/t13-,20+/m1/s1","InChIKey":"BVNKWNRETUIZFZ-XCLFUZPHSA-N","Average Mass":386.444,"Monoisotopic Mass":386.17294}
{"CAS":"104614-81-5","Substance Name":"2-Phenyl-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one","Molecular Formula":"C15H10N4O","SMILES":"O=C1NC2=C(C=CC=C2)C2=NC(=NN12)C1=CC=CC=C1","InChI":"InChI=1S/C15H10N4O/c20-15-16-12-9-5-4-8-11(12)14-17-13(18-19(14)15)10-6-2-1-3-7-10/h1-9H,(H,16,20)","InChIKey":"AXPGZURVLRWNBR-UHFFFAOYSA-N","Average Mass":262.272,"Monoisotopic Mass":262.08546}
{"CAS":"315706-13-9","Substance Name":"2-{2-[4-(3,4-Dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid","IUPAC Name":"2-{2-[4-(3,4-Dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid","Molecular Formula":"C18H12Cl2N4O4S","SMILES":"OC(=O)C(CC1=C(C=CC=C1)[N+]([O-])=O)=NNC1=NC(=CS1)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)","InChIKey":"KFRKRECSIYXARE-UHFFFAOYSA-N","Average Mass":451.28,"Monoisotopic Mass":449.99563}
{"CAS":"7440-47-3","Substance Name":"Chromium","IUPAC Name":"Chromium","Molecular Formula":"Cr","SMILES":"[Cr]","InChI":"InChI=1S/Cr","InChIKey":"VYZAMTAEIAYCRO-UHFFFAOYSA-N","Average Mass":51.9961,"Monoisotopic Mass":51.94051}
{"CAS":"214414-88-7","Substance Name":"1-(1,3-Benzodioxol-5-yl)-N-hydroxy-N-methylpropan-2-amine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-hydroxy-N-methylpropan-2-amine","Molecular Formula":"C11H15NO3","SMILES":"CC(CC1=CC2=C(OCO2)C=C1)N(C)O","InChI":"InChI=1/C11H15NO3/c1-8(12(2)13)5-9-3-4-10-11(6-9)15-7-14-10/h3-4,6,8,13H,5,7H2,1-2H3","InChIKey":"ORADFQZOLNHWRQ-UHFFFAOYSA-N","Average Mass":209.245,"Monoisotopic Mass":209.10519}
{"CAS":"60400-92-2","Substance Name":"Proxicromil","IUPAC Name":"5-Hydroxy-4-oxo-10-propyl-6,7,8,9-tetrahydro-4H-naphtho[2,3-b]pyran-2-carboxylic acid","Molecular Formula":"C17H18O5","SMILES":"CCCC1=C2OC(=CC(=O)C2=C(O)C2=C1CCCC2)C(O)=O","InChI":"InChI=1S/C17H18O5/c1-2-5-11-9-6-3-4-7-10(9)15(19)14-12(18)8-13(17(20)21)22-16(11)14/h8,19H,2-7H2,1H3,(H,20,21)","InChIKey":"VFFTVZUIDYJUQS-UHFFFAOYSA-N","Average Mass":302.326,"Monoisotopic Mass":302.11542}
{"CAS":"340-52-3","Substance Name":"Nitromethaqualone","IUPAC Name":"3-(2-Methoxy-4-nitrophenyl)-2-methylquinazolin-4(3H)-one","Molecular Formula":"C16H13N3O4","SMILES":"COC1=C(C=CC(=C1)[N+]([O-])=O)N1C(C)=NC2=CC=CC=C2C1=O","InChI":"InChI=1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)14-8-7-11(19(21)22)9-15(14)23-2/h3-9H,1-2H3","InChIKey":"RZHHDMJWDYJXAW-UHFFFAOYSA-N","Average Mass":311.297,"Monoisotopic Mass":311.09061}
{"CAS":"3693-39-8","Substance Name":"Flucloronide","Molecular Formula":"C24H29Cl2FO5","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO","InChI":"InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1","InChIKey":"NJNWEGFJCGYWQT-VSXGLTOVSA-N","Average Mass":487.39,"Monoisotopic Mass":486.13761}
{"CAS":"7790-21-8","Substance Name":"Potassium periodate","IUPAC Name":"Potassium periodate","Molecular Formula":"IKO4","SMILES":"[K+].[O-][I](=O)(=O)=O","InChI":"InChI=1S/HIO4.K/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","InChIKey":"FJVZDOGVDJCCCR-UHFFFAOYSA-M","Average Mass":229.999,"Monoisotopic Mass":229.84783}
{"CAS":"12002-61-8","Substance Name":"Diactinium trioxide","Molecular Formula":"Ac2O3","SMILES":"[O--].[O--].[O--].[Ac].[Ac]","InChI":"InChI=1S/2Ac.3O/q;;3*-2","InChIKey":"MAPOZTWVBAGEOP-UHFFFAOYSA-N","Average Mass":502,"Monoisotopic Mass":501.988}
{"CAS":"106685-40-9","Substance Name":"Adapalene","IUPAC Name":"6-[3-(Adamantan-1-yl)-4-methoxyphenyl]naphthalene-2-carboxylic acid","Molecular Formula":"C28H28O3","SMILES":"COC1=C(C=C(C=C1)C1=CC=C2C=C(C=CC2=C1)C(O)=O)C12CC3CC(CC(C3)C1)C2","InChI":"InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)","InChIKey":"LZCDAPDGXCYOEH-UHFFFAOYSA-N","Average Mass":412.529,"Monoisotopic Mass":412.20385}
{"CAS":"23887-31-2","Substance Name":"Clorazepate","IUPAC Name":"7-Chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid","Molecular Formula":"C16H11ClN2O3","SMILES":"OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2","InChI":"InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)","InChIKey":"XDDJGVMJFWAHJX-UHFFFAOYSA-N","Average Mass":314.73,"Monoisotopic Mass":314.04582}
{"CAS":"117-92-0","Substance Name":"Quinaldine Red","IUPAC Name":"2-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-ethylquinolin-1-ium iodide","Molecular Formula":"C21H23IN2","SMILES":"[I-].CC[N+]1=C2C=CC=CC2=CC=C1C=CC1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C21H23N2.HI/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1","InChIKey":"JOLANDVPGMEGLK-UHFFFAOYSA-M","Average Mass":430.333,"Monoisotopic Mass":430.09059}
{"CAS":"75-30-9","Substance Name":"Propane, 2-iodo-","IUPAC Name":"2-Iodopropane","Molecular Formula":"C3H7I","SMILES":"CC(C)I","InChI":"InChI=1S/C3H7I/c1-3(2)4/h3H,1-2H3","InChIKey":"FMKOJHQHASLBPH-UHFFFAOYSA-N","Average Mass":169.993,"Monoisotopic Mass":169.95925}
{"CAS":"17013-01-3","Substance Name":"Disodium fumarate","IUPAC Name":"Disodium (2E)-but-2-enedioate","Molecular Formula":"C4H2Na2O4","SMILES":"[Na+].[Na+].[O-]C(=O)\\C=C\\C([O-])=O","InChI":"InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;","InChIKey":"MSJMDZAOKORVFC-SEPHDYHBSA-L","Average Mass":160.036,"Monoisotopic Mass":159.97485}
{"CAS":"1307-86-4","Substance Name":"Cobalt hydroxide (Co(OH)3)","IUPAC Name":"Cobalt(3+) trihydroxide","Molecular Formula":"CoH3O3","SMILES":"[OH-].[OH-].[OH-].[Co+3]","InChI":"InChI=1S/Co.3H2O/h;3*1H2/q+3;;;/p-3","InChIKey":"FXVNMSSSMOVRTC-UHFFFAOYSA-K","Average Mass":109.954,"Monoisotopic Mass":109.94141}
{"CAS":"540-07-8","Substance Name":"n-Amyl caproate","IUPAC Name":"Pentyl hexanoate","Molecular Formula":"C11H22O2","SMILES":"CCCCCOC(=O)CCCCC","InChI":"InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3","InChIKey":"WRFZKAGPPQGDDQ-UHFFFAOYSA-N","Average Mass":186.295,"Monoisotopic Mass":186.16198}
{"CAS":"38083-17-9","Substance Name":"Climbazole","IUPAC Name":"1-(4-Chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one","Molecular Formula":"C15H17ClN2O2","SMILES":"CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1","InChI":"InChI=1/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3","InChIKey":"OWEGWHBOCFMBLP-UHFFFAOYSA-N","Average Mass":292.76,"Monoisotopic Mass":292.09785}
{"CAS":"54-42-2","Substance Name":"Idoxuridine","IUPAC Name":"2'-Deoxy-5-iodouridine","Molecular Formula":"C9H11IN2O5","SMILES":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O","InChI":"InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1","InChIKey":"XQFRJNBWHJMXHO-RRKCRQDMSA-N","Average Mass":354.1,"Monoisotopic Mass":353.97127}
{"CAS":"58-19-5","Substance Name":"Dromostanolone","IUPAC Name":"17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one","Molecular Formula":"C20H32O2","SMILES":"C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O","InChI":"InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1","InChIKey":"IKXILDNPCZPPRV-RFMGOVQKSA-N","Average Mass":304.474,"Monoisotopic Mass":304.24023}
{"CAS":"209342-40-5","Substance Name":"Finafloxacin","IUPAC Name":"8-Cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C20H19FN4O4","SMILES":"[H][C@]12CN(C[C@]1([H])OCCN2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1C#N)C(O)=O","InChI":"InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1","InChIKey":"FYMHQCNFKNMJAV-HOTGVXAUSA-N","Average Mass":398.394,"Monoisotopic Mass":398.13903}
{"CAS":"754-12-1","Substance Name":"2,3,3,3-Tetrafluoropropene","IUPAC Name":"2,3,3,3-Tetrafluoroprop-1-ene","Molecular Formula":"C3H2F4","SMILES":"FC(=C)C(F)(F)F","InChI":"InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2","InChIKey":"FXRLMCRCYDHQFW-UHFFFAOYSA-N","Average Mass":114.043,"Monoisotopic Mass":114.00926}
{"CAS":"15920-93-1","Substance Name":"beta-N-Methylamino-L-alanine","IUPAC Name":"3-(Methylamino)-L-alanine","Molecular Formula":"C4H10N2O2","SMILES":"CNC[C@H](N)C(O)=O","InChI":"InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1","InChIKey":"UJVHVMNGOZXSOZ-VKHMYHEASA-N","Average Mass":118.136,"Monoisotopic Mass":118.07423}
{"CAS":"3385-41-9","Substance Name":"Hexanedioic acid, ammonium salt (1:2)","IUPAC Name":"Diammonium hexanedioate","Molecular Formula":"C6H16N2O4","SMILES":"[NH4+].[NH4+].[O-]C(=O)CCCCC([O-])=O","InChI":"InChI=1S/C6H10O4.2H3N/c7-5(8)3-1-2-4-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);2*1H3","InChIKey":"ZRSKSQHEOZFGLJ-UHFFFAOYSA-N","Average Mass":180.204,"Monoisotopic Mass":180.11101}
{"CAS":"15687-07-7","Substance Name":"Cyprazepam","IUPAC Name":"7-Chloro-N-(cyclopropylmethyl)-4-oxo-5-phenyl-3H-1,4lambda~5~-benzodiazepin-2-amine","Molecular Formula":"C19H18ClN3O","SMILES":"[O-][N+]1=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N=C(C1)NCC1CC1","InChI":"InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2,(H,21,22)","InChIKey":"UKFDTMNJMKWWNK-UHFFFAOYSA-N","Average Mass":339.82,"Monoisotopic Mass":339.11384}
{"CAS":"1630-77-9","Substance Name":"cis-1,2-Difluoroethylene","IUPAC Name":"(Z)-1,2-Difluoroethene","Molecular Formula":"C2H2F2","SMILES":"F\\C=C/F","InChI":"InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1-","InChIKey":"WFLOTYSKFUPZQB-UPHRSURJSA-N","Average Mass":64.035,"Monoisotopic Mass":64.01246}
{"CAS":"5746-57-6","Substance Name":"L-α-Glycerophosphate","IUPAC Name":"(2S)-2,3-Dihydroxypropyl dihydrogen phosphate","Molecular Formula":"C3H9O6P","SMILES":"OC[C@H](O)COP(O)(O)=O","InChI":"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1","InChIKey":"AWUCVROLDVIAJX-VKHMYHEASA-N","Average Mass":172.073,"Monoisotopic Mass":172.01368}
{"CAS":"2243-62-1","Substance Name":"1,5-Naphthalenediamine","IUPAC Name":"Naphthalene-1,5-diamine","Molecular Formula":"C10H10N2","SMILES":"NC1=CC=CC2=C(N)C=CC=C12","InChI":"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2","InChIKey":"KQSABULTKYLFEV-UHFFFAOYSA-N","Average Mass":158.204,"Monoisotopic Mass":158.0844}
{"CAS":"2425-06-1","Substance Name":"Captafol","IUPAC Name":"2-[(1,1,2,2-Tetrachloroethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C10H9Cl4NO2S","SMILES":"ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O","InChI":"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2","InChIKey":"JHRWWRDRBPCWTF-UHFFFAOYSA-N","Average Mass":349.05,"Monoisotopic Mass":346.91081}
{"CAS":"952006-65-4","Substance Name":"2,5-Dimethoxy-4-isopropoxyphenethylamine","IUPAC Name":"2-{2,5-Dimethoxy-4-[(propan-2-yl)oxy]phenyl}ethan-1-amine","Molecular Formula":"C13H21NO3","SMILES":"COC1=CC(CCN)=C(OC)C=C1OC(C)C","InChI":"InChI=1S/C13H21NO3/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3","InChIKey":"KAKXJLWAEMHHTL-UHFFFAOYSA-N","Average Mass":239.315,"Monoisotopic Mass":239.15214}
{"CAS":"50934-79-7","Substance Name":"Aequorin"}
{"CAS":"850-52-2","Substance Name":"Altrenogest","IUPAC Name":"(1R,3aS,3bS,11aS)-1-Hydroxy-11a-methyl-1-(prop-2-en-1-yl)-1,2,3,3a,3b,4,5,8,9,11a-decahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C21H26O2","SMILES":"C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC=C","InChI":"InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1","InChIKey":"VWAUPFMBXBWEQY-ANULTFPQSA-N","Average Mass":310.437,"Monoisotopic Mass":310.19328}
{"CAS":"1421-14-3","Substance Name":"Propanidid","IUPAC Name":"Propyl {4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl}acetate","Molecular Formula":"C18H27NO5","SMILES":"CCCOC(=O)CC1=CC(OC)=C(OCC(=O)N(CC)CC)C=C1","InChI":"InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3","InChIKey":"KEJXLQUPYHWCNM-UHFFFAOYSA-N","Average Mass":337.416,"Monoisotopic Mass":337.18892}
{"CAS":"12036-15-6","Substance Name":"Terbium oxide (TbO2)","IUPAC Name":"Bis(oxido)terbium","Molecular Formula":"O2Tb","SMILES":"O=[Tb]=O","InChI":"InChI=1S/2O.Tb","InChIKey":"NKPBNRNQKGRTDN-UHFFFAOYSA-N","Average Mass":190.923,"Monoisotopic Mass":190.91518}
{"CAS":"541-50-4","Substance Name":"Acetoacetic acid","IUPAC Name":"3-Oxobutanoic acid","Molecular Formula":"C4H6O3","SMILES":"CC(=O)CC(O)=O","InChI":"InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)","InChIKey":"WDJHALXBUFZDSR-UHFFFAOYSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"72242-03-6","Substance Name":"3-MeO-PCP","IUPAC Name":"1-[1-(3-Methoxyphenyl)cyclohexyl]piperidine","Molecular Formula":"C18H27NO","SMILES":"COC1=CC=CC(=C1)C1(CCCCC1)N1CCCCC1","InChI":"InChI=1S/C18H27NO/c1-20-17-10-8-9-16(15-17)18(11-4-2-5-12-18)19-13-6-3-7-14-19/h8-10,15H,2-7,11-14H2,1H3","InChIKey":"BQQSZHHKGPOXLN-UHFFFAOYSA-N","Average Mass":273.42,"Monoisotopic Mass":273.20926}
{"CAS":"26864-56-2","Substance Name":"Penfluridol","IUPAC Name":"1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol","Molecular Formula":"C28H27ClF5NO","SMILES":"OC1(CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C(=C1)C(F)(F)F","InChI":"InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2","InChIKey":"MDLAAYDRRZXJIF-UHFFFAOYSA-N","Average Mass":523.97,"Monoisotopic Mass":523.17013}
{"CAS":"NOCAS_1336050","Substance Name":"Angustifodilactone B","Molecular Formula":"C30H42O7","SMILES":"CC1=CC[C@@H](OC1=O)[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4[C@]5(C[C@@]35C[C@H](O)[C@]12C)C=CC(=O)OC4(C)C","InChI":"InChI=1S/C30H42O7/c1-16-7-8-21(36-24(16)34)28(6,35)18-9-11-26(4)19-13-17(31)23-25(2,3)37-22(33)10-12-29(23)15-30(19,29)14-20(32)27(18,26)5/h7,10,12,17-21,23,31-32,35H,8-9,11,13-15H2,1-6H3/t17-,18-,19-,20-,21+,23-,26-,27-,28+,29+,30-/m0/s1","InChIKey":"QCYCYOUXODNCMX-LDUYZNKBSA-N","Average Mass":514.659,"Monoisotopic Mass":514.29305}
{"CAS":"22015-35-6","Substance Name":"Europium(II) iodide","IUPAC Name":"Europium(2+) diiodide","Molecular Formula":"EuI2","SMILES":"[I-].[I-].[Eu++]","InChI":"InChI=1S/Eu.2HI/h;2*1H/q+2;;/p-2","InChIKey":"DPYXWFUVSMSNNV-UHFFFAOYSA-L","Average Mass":405.773,"Monoisotopic Mass":406.73018}
{"CAS":"183387-50-0","Substance Name":"17alpha-Ethynyl-3alpha-androstanediol","IUPAC Name":"5alpha,17alpha-Pregn-20-yne-3alpha,17-diol","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1","InChIKey":"CKAXZOYFIHQCBN-JRRMKBMNSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"23256-30-6","Substance Name":"Nifurtimox","IUPAC Name":"3-Methyl-4-{[(5-nitrofuran-2-yl)methylidene]amino}-1lambda~6~-thiomorpholine-1,1-dione","Molecular Formula":"C10H13N3O5S","SMILES":"CC1CS(=O)(=O)CCN1N=CC1=CC=C(O1)[N+]([O-])=O","InChI":"InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3","InChIKey":"ARFHIAQFJWUCFH-UHFFFAOYSA-N","Average Mass":287.29,"Monoisotopic Mass":287.05759}
{"CAS":"26787-78-0","Substance Name":"Amoxicillin","IUPAC Name":"(2S,5R,6R)-6-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C16H19N3O5S","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O","InChI":"InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1","InChIKey":"LSQZJLSUYDQPKJ-NJBDSQKTSA-N","Average Mass":365.4,"Monoisotopic Mass":365.10454}
{"CAS":"7004-98-0","Substance Name":"3-Methoxy-17-epiestriol","IUPAC Name":"3-Methoxyestra-1(10),2,4-triene-16alpha,17alpha-diol","Molecular Formula":"C19H26O3","SMILES":"[H][C@@]12C[C@@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1","InChIKey":"UHQGCIIQUZBJAE-RRQVMCLOSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"10294-64-1","Substance Name":"Potassium manganate(VI)","IUPAC Name":"Dipotassium tetraoxidomanganate(2-)","Molecular Formula":"K2MnO4","SMILES":"[K+].[K+].[O-][Mn]([O-])(=O)=O","InChI":"InChI=1S/2K.Mn.4O/q2*+1;;;;2*-1","InChIKey":"XKYFHUXZPRFUTH-UHFFFAOYSA-N","Average Mass":197.131,"Monoisotopic Mass":196.84511}
{"CAS":"14521-96-1","Substance Name":"ETORPHINE","IUPAC Name":"(4R,4aR,7R,7aR,12bS,14R)-14-(2-Hydroxypentan-2-yl)-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-9-ol","Molecular Formula":"C25H33NO4","SMILES":"CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1OC4=C(O)C=CC5=C4[C@]21CCN(C)[C@@H]3C5","InChI":"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1","InChIKey":"CAHCBJPUTCKATP-FAWZKKEFSA-N","Average Mass":411.542,"Monoisotopic Mass":411.24096}
{"CAS":"7601-90-3","Substance Name":"Perchloric acid","IUPAC Name":"Perchloric acid","Molecular Formula":"ClHO4","SMILES":"O[Cl](=O)(=O)=O","InChI":"InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)","InChIKey":"VLTRZXGMWDSKGL-UHFFFAOYSA-N","Average Mass":100.45,"Monoisotopic Mass":99.95634}
{"CAS":"60676-77-9","Substance Name":"N,N-Di-2-propen-1-yl-1H-indole-3-ethanamine","Molecular Formula":"C16H20N2","SMILES":"C=CCN(CCC1=CNC2=C1C=CC=C2)CC=C","InChI":"InChI=1S/C16H20N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h3-8,13,17H,1-2,9-12H2","InChIKey":"LQEATNFJCMVKAC-UHFFFAOYSA-N","Average Mass":240.35,"Monoisotopic Mass":240.16265}
{"CAS":"507-09-5","Substance Name":"Ethanethioic acid","IUPAC Name":"Ethanethioic O-acid","Molecular Formula":"C2H4OS","SMILES":"CC(O)=S","InChI":"InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)","InChIKey":"DUYAAUVXQSMXQP-UHFFFAOYSA-N","Average Mass":76.11,"Monoisotopic Mass":75.99829}
{"CAS":"208110-64-9","Substance Name":"Befiradol","IUPAC Name":"(3-Chloro-4-fluorophenyl)[4-fluoro-4-({[(5-methylpyridin-2-yl)methyl]amino}methyl)piperidin-1-yl]methanone","Molecular Formula":"C20H22ClF2N3O","SMILES":"CC1=CN=C(CNCC2(F)CCN(CC2)C(=O)C2=CC(Cl)=C(F)C=C2)C=C1","InChI":"InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3","InChIKey":"PKZXLMVXBZICTF-UHFFFAOYSA-N","Average Mass":393.86,"Monoisotopic Mass":393.14195}
{"CAS":"12036-05-4","Substance Name":"Praseodymium oxide (PrO2)","IUPAC Name":"Bis(oxido)praseodymium","Molecular Formula":"O2Pr","SMILES":"O=[Pr]=O","InChI":"InChI=1S/2O.Pr","InChIKey":"BOWRJOSABXTXBI-UHFFFAOYSA-N","Average Mass":172.906,"Monoisotopic Mass":172.89749}
{"CAS":"539-52-6","Substance Name":"Perillene","IUPAC Name":"3-(4-Methylpent-3-en-1-yl)furan","Molecular Formula":"C10H14O","SMILES":"CC(C)=CCCC1=COC=C1","InChI":"InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3","InChIKey":"XNGKCOFXDHYSGR-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"74-87-3","Substance Name":"Chloromethane","IUPAC Name":"Chloromethane","Molecular Formula":"CH3Cl","SMILES":"CCl","InChI":"InChI=1S/CH3Cl/c1-2/h1H3","InChIKey":"NEHMKBQYUWJMIP-UHFFFAOYSA-N","Average Mass":50.49,"Monoisotopic Mass":49.99233}
{"CAS":"NOCAS_1018280","Substance Name":"4-(ethanesulfonyl)-N,N-dimethyl-4,4-diphenylbutan-2-amine","IUPAC Name":"4-(Ethanesulfonyl)-N,N-dimethyl-4,4-diphenylbutan-2-amine","Molecular Formula":"C20H27NO2S","SMILES":"CCS(=O)(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C20H27NO2S/c1-5-24(22,23)20(16-17(2)21(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3","InChIKey":"NLPGJSPLDNDKKZ-UHFFFAOYSA-N","Average Mass":345.5,"Monoisotopic Mass":345.17625}
{"CAS":"NOCAS_1032203","Substance Name":"Desacetoxyvindoline","Molecular Formula":"C23H30N2O4","SMILES":"CC[C@@]12C[C@@](O)([C@@H]3N(C)C4=C(C=CC(OC)=C4)[C@@]33CCN(CC=C1)[C@@H]23)C(=O)OC","InChI":"InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22+,23+/m0/s1","InChIKey":"WNKDGPXNFMMOEJ-RNJSZURPSA-N","Average Mass":398.503,"Monoisotopic Mass":398.22056}
{"CAS":"10139-58-9","Substance Name":"Rhodium(III) nitrate","IUPAC Name":"Rhodium(3+) trinitrate","Molecular Formula":"N3O9Rh","SMILES":"[Rh+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/3NO3.Rh/c3*2-1(3)4;/q3*-1;+3","InChIKey":"VXNYVYJABGOSBX-UHFFFAOYSA-N","Average Mass":288.918,"Monoisotopic Mass":288.86895}
{"CAS":"58823-12-4","Substance Name":"Merocyanine dye","Molecular Formula":"C26H32N3NaO7S","SMILES":"[Na+].CCCCN1C(=O)N(CCCC)C(=O)C(=CC=CC=C2OC3=C(C=CC=C3)N2CCCS([O-])(=O)=O)C1=O","InChI":"InChI=1S/C26H33N3O7S.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)32)17-6-4-2)12-7-10-15-23-27(18-11-19-37(33,34)35)21-13-8-9-14-22(21)36-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,33,34,35);/q;+1/p-1","InChIKey":"DZVCFNFOPIZQKX-UHFFFAOYSA-M","Average Mass":553.61,"Monoisotopic Mass":553.18587}
{"CAS":"NOCAS_1046310","Substance Name":"Pumiliotoxin"}
{"CAS":"31428-61-2","Substance Name":"Tiamenidine","IUPAC Name":"N-(2-Chloro-4-methylthiophen-3-yl)-4,5-dihydro-1H-imidazol-2-amine","Molecular Formula":"C8H10ClN3S","SMILES":"CC1=CSC(Cl)=C1NC1=NCCN1","InChI":"InChI=1S/C8H10ClN3S/c1-5-4-13-7(9)6(5)12-8-10-2-3-11-8/h4H,2-3H2,1H3,(H2,10,11,12)","InChIKey":"CVWILQHZFWRYPB-UHFFFAOYSA-N","Average Mass":215.7,"Monoisotopic Mass":215.0284}
{"CAS":"95737-68-1","Substance Name":"Pyriproxyfen","IUPAC Name":"2-{[1-(4-Phenoxyphenoxy)propan-2-yl]oxy}pyridine","Molecular Formula":"C20H19NO3","SMILES":"CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1","InChI":"InChI=1/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3","InChIKey":"NHDHVHZZCFYRSB-UHFFFAOYSA-N","Average Mass":321.376,"Monoisotopic Mass":321.13649}
{"CAS":"92903-00-9","Substance Name":"2-Phenyl-3,6-dimethylmorpholine","Molecular Formula":"C12H17NO","SMILES":"CC1CNC(C)C(O1)C1=CC=CC=C1","InChI":"InChI=1/C12H17NO/c1-9-8-13-10(2)12(14-9)11-6-4-3-5-7-11/h3-7,9-10,12-13H,8H2,1-2H3","InChIKey":"FZEIVUHEODGHML-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"138298-79-0","Substance Name":"Alnespirone","IUPAC Name":"8-(4-{[(3S)-5-Methoxy-3,4-dihydro-2H-1-benzopyran-3-yl](propyl)amino}butyl)-8-azaspiro[4.5]decane-7,9-dione","Molecular Formula":"C26H38N2O4","SMILES":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COC2=C(C1)C(OC)=CC=C2","InChI":"InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3/t20-/m0/s1","InChIKey":"DLLULNTXJPATBC-FQEVSTJZSA-N","Average Mass":442.6,"Monoisotopic Mass":442.28316}
{"CAS":"492451-07-7","Substance Name":"LPK-26","IUPAC Name":"2-(3,4-Dichlorophenyl)-N-[(2S)-1-(2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutan-2-yl]-N-methylacetamide","Molecular Formula":"C18H24Cl2N2O","SMILES":"[H]C(CN1CC=CC1)(C(C)C)N(C)C(=O)CC1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C18H24Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h4-7,10,13,17H,8-9,11-12H2,1-3H3/t17-/m1/s1","InChIKey":"QFAIAMMFKKYCTL-QGZVFWFLSA-N","Average Mass":355.3,"Monoisotopic Mass":354.12657}
{"CAS":"124027-58-3","Substance Name":"Kobophenol A","IUPAC Name":"(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-4-[(2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro[3,4'-bi-1-benzofuran]-6,6'-diol","Molecular Formula":"C56H44O13","SMILES":"OC1=CC=C(C=C1)[C@H]1O[C@@H]([C@@H]([C@@H]1C1=CC(O)=CC(O)=C1)C1=CC(O)=CC2=C1[C@@H]([C@H](O2)C1=CC=C(O)C=C1)C1=CC(O)=CC2=C1[C@H]([C@@H](O2)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-26,47-48,51-66H/t47-,48+,51-,52+,53+,54-,55-,56-/m1/s1","InChIKey":"RAUCCLKIJHMTND-LUPMIFTGSA-N","Average Mass":924.955,"Monoisotopic Mass":924.27819}
{"CAS":"NOCAS_863208","Substance Name":"3-Hydroxy-3,3a,5b-trimethyl-2,3,3a,4,5,5a,5b,6,7,10,10a,10b-dodecahydrocyclopenta[a]fluoren-8(1H)-one","IUPAC Name":"3-Hydroxy-3,3a,5b-trimethyl-2,3,3a,4,5,5a,5b,6,7,10,10a,10b-dodecahydrocyclopenta[a]fluoren-8(1H)-one","Molecular Formula":"C19H28O2","SMILES":"CC1(O)CCC2C3CC4=CC(=O)CCC4(C)C3CCC12C","InChI":"InChI=1/C19H28O2/c1-17-7-4-13(20)10-12(17)11-14-15(17)5-8-18(2)16(14)6-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3","InChIKey":"RQETXCPBBLHUIB-UHFFFAOYSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"153420-96-3","Substance Name":"Atibeprone","IUPAC Name":"3,4-Dimethyl-7-{[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]methoxy}-2H-1-benzopyran-2-one","Molecular Formula":"C17H18N2O3S","SMILES":"CC(C)C1=NN=C(COC2=CC3=C(C=C2)C(C)=C(C)C(=O)O3)S1","InChI":"InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3","InChIKey":"HQTNJPCZUQAYAB-UHFFFAOYSA-N","Average Mass":330.4,"Monoisotopic Mass":330.10381}
{"CAS":"1122-58-3","Substance Name":"N,N-dimethylpyridin-4-amine","IUPAC Name":"N,N-Dimethylpyridin-4-amine","Molecular Formula":"C7H10N2","SMILES":"CN(C)C1=CC=NC=C1","InChI":"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3","InChIKey":"VHYFNPMBLIVWCW-UHFFFAOYSA-N","Average Mass":122.171,"Monoisotopic Mass":122.0844}
{"CAS":"540-63-6","Substance Name":"Ethane-1,2-dithiol","IUPAC Name":"Ethane-1,2-dithiol","Molecular Formula":"C2H6S2","SMILES":"SCCS","InChI":"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2","InChIKey":"VYMPLPIFKRHAAC-UHFFFAOYSA-N","Average Mass":94.19,"Monoisotopic Mass":93.99109}
{"CAS":"107452-89-1","Substance Name":"Ziconotide","IUPAC Name":"{(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-Amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-16-carbamoyl-71-[(1R)-1-hydroxyethyl]-\n7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18\n,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosaazatricyclo[40.37.4.2~21,68~]pentaoctacontan-24-yl}acetic acid","Molecular Formula":"C102H172N36O32S7","SMILES":"[H]N=C(N([H])[H])N([H])CCC[C@@H]1N([H])C(=O)[C@H](CO)N([H])C(=O)[C@]2([H])CSSC[C@]3([H])N([H])C(=O)[C@H](CO)N([H])C(=O)CN([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(CSSC[C@H](N([H])[H])C(=O)N([H])[C@@H](CCCCN([H])[H])C(=O)N([H])CC(=O)N([H])[C@@H](CCCCN([H])[H])C(=O)N([H])CC(=O)N([H])[C@@H](C)C(=O)N([H])[C@@H](CCCCN([H])[H])C(=O)N2[H])N([H])C(=O)[C@]([H])(CSSC[C@H](N([H])C(=O)[C@H](CCCCN([H])[H])N([H])C(=O)CN([H])C(=O)[C@H](CO)N([H])C(=O)[C@H](CCCN([H])C(=N[H])N([H])[H])N([H])C3=O)C(=O)N([H])[H])N([H])C(=O)[C@H](CC(O)=O)N([H])C(=O)[C@H](CC2=CC=C(O)C=C2)N([H])C(=O)[C@H](CCSC)N([H])C(=O)[C@H](CC(C)C)N([H])C1=O)[C@@H](C)O","InChI":"InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1","InChIKey":"BPKIMPVREBSLAJ-QTBYCLKRSA-N","Average Mass":2639.14,"Monoisotopic Mass":2637.09834}
{"CAS":"111-76-2","Substance Name":"2-Butoxyethanol","IUPAC Name":"2-Butoxyethan-1-ol","Molecular Formula":"C6H14O2","SMILES":"CCCCOCCO","InChI":"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3","InChIKey":"POAOYUHQDCAZBD-UHFFFAOYSA-N","Average Mass":118.176,"Monoisotopic Mass":118.09938}
{"CAS":"361442-04-8","Substance Name":"Saxagliptin","IUPAC Name":"(1S,3S,5S)-2-[(2S)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile","Molecular Formula":"C18H25N3O2","SMILES":"N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2","InChI":"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1","InChIKey":"QGJUIPDUBHWZPV-SGTAVMJGSA-N","Average Mass":315.417,"Monoisotopic Mass":315.19468}
{"CAS":"1252665-39-6","Substance Name":"(4aR,5R,7aS,10S,11aR)-Octahydro-4a-methyl-9-methylene-5-(1-methylethenyl)-2H-7a,10-ethanonaphtho[8a,1-b]pyran-2,8(9H)-dione","Molecular Formula":"C20H26O3","SMILES":"CC(=C)[C@H]1CC[C@@]23CC[C@@H](C[C@]22OC(=O)CC[C@]12C)C(=C)C3=O","InChI":"InChI=1S/C20H26O3/c1-12(2)15-6-10-19-9-5-14(13(3)17(19)22)11-20(19)18(15,4)8-7-16(21)23-20/h14-15H,1,3,5-11H2,2,4H3/t14-,15+,18+,19+,20+/m0/s1","InChIKey":"HXJHRPFDRBBYKZ-MZCHELMPSA-N","Average Mass":314.425,"Monoisotopic Mass":314.1882}
{"CAS":"164301-51-3","Substance Name":"Semapimod hydrochloride","Molecular Formula":"C34H56Cl4N18O2","SMILES":"Cl.Cl.Cl.Cl.C\\C(=N/NC(N)=N)C1=CC(=CC(NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)C(\\C)=N\\NC(N)=N)C(\\C)=N\\NC(N)=N)=C1)C(\\C)=N\\NC(N)=N","InChI":"InChI=1S/C34H52N18O2.4ClH/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42;;;;/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52);4*1H/b45-19+,46-20+,47-21+,48-22+;;;;","InChIKey":"MAHASPGBAIQZLY-RTQZJKMDSA-N","Average Mass":890.75,"Monoisotopic Mass":888.35877}
{"CAS":"65-06-5","Substance Name":"1-Testosterone","IUPAC Name":"17beta-Hydroxy-5alpha-androst-1-en-3-one","Molecular Formula":"C19H28O2","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1","InChIKey":"OKJCFMUGMSVJBG-ABEVXSGRSA-N","Average Mass":288.431,"Monoisotopic Mass":288.20893}
{"CAS":"812-03-3","Substance Name":"Propane, 1,1,1,2-tetrachloro-","IUPAC Name":"1,1,1,2-Tetrachloropropane","Molecular Formula":"C3H4Cl4","SMILES":"CC(Cl)C(Cl)(Cl)Cl","InChI":"InChI=1S/C3H4Cl4/c1-2(4)3(5,6)7/h2H,1H3","InChIKey":"FEKGWIHDBVDVSM-UHFFFAOYSA-N","Average Mass":181.87,"Monoisotopic Mass":179.90671}
{"CAS":"7789-28-8","Substance Name":"Ferrous fluoride","IUPAC Name":"Iron(2+)ato difluorido","Molecular Formula":"F2Fe","SMILES":"[F-].[F-].[Fe++]","InChI":"InChI=1S/2FH.Fe/h2*1H;/q;;+2/p-2","InChIKey":"FZGIHSNZYGFUGM-UHFFFAOYSA-L","Average Mass":93.842,"Monoisotopic Mass":93.93174}
{"CAS":"534-52-1","Substance Name":"4,6-Dinitro-o-cresol","IUPAC Name":"2-Methyl-4,6-dinitrophenol","Molecular Formula":"C7H6N2O5","SMILES":"CC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3","InChIKey":"ZXVONLUNISGICL-UHFFFAOYSA-N","Average Mass":198.134,"Monoisotopic Mass":198.02767}
{"CAS":"14280-30-9","Substance Name":"Hydroxide","IUPAC Name":"Hydroxide","Molecular Formula":"HO","SMILES":"[OH-]","InChI":"InChI=1S/H2O/h1H2/p-1","InChIKey":"XLYOFNOQVPJJNP-UHFFFAOYSA-M","Average Mass":17.008,"Monoisotopic Mass":17.00329}
{"CAS":"25377-83-7","Substance Name":"Octene"}
{"CAS":"25015-63-8","Substance Name":"Pinacolborane","IUPAC Name":"4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl","Molecular Formula":"C6H12BO2","SMILES":"CC1(C)O[B]OC1(C)C","InChI":"InChI=1S/C6H12BO2/c1-5(2)6(3,4)9-7-8-5/h1-4H3","InChIKey":"LZPWAYBEOJRFAX-UHFFFAOYSA-N","Average Mass":126.97,"Monoisotopic Mass":127.09304}
{"CAS":"121627-17-6","Substance Name":"6,6′-[[3,3′-Bis(1,1-dimethylethyl)-5,5′-dimethoxy[1,1′-biphenyl]-2,2′-diyl]bis(oxy)]bis[dibenzo[d,f][1,3,2]dioxaphosphepin]","IUPAC Name":"6,6'-[(3,3'-Di-tert-butyl-5,5'-dimethoxy[1,1'-biphenyl]-2,2'-diyl)bis(oxy)]bis(6H-dibenzo[d,f][1,3,2]dioxaphosphepine)","Molecular Formula":"C46H44O8P2","SMILES":"COC1=CC(=C(OP2OC3=CC=CC=C3C3=CC=CC=C3O2)C(=C1)C(C)(C)C)C1=C(OP2OC3=CC=CC=C3C3=CC=CC=C3O2)C(=CC(OC)=C1)C(C)(C)C","InChI":"InChI=1S/C46H44O8P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h9-28H,1-8H3","InChIKey":"WUFGFUAXCBPGOL-UHFFFAOYSA-N","Average Mass":786.798,"Monoisotopic Mass":786.25114}
{"CAS":"NOCAS_1032704","Substance Name":"FAB-144","Molecular Formula":"C20H27FN2O","SMILES":"CC1(C)C(C(=O)C2=NN(CCCCCF)C3=CC=CC=C23)C1(C)C","InChI":"InChI=1S/C20H27FN2O/c1-19(2)18(20(19,3)4)17(24)16-14-10-6-7-11-15(14)23(22-16)13-9-5-8-12-21/h6-7,10-11,18H,5,8-9,12-13H2,1-4H3","InChIKey":"LVJQJRUAYXVEGN-UHFFFAOYSA-N","Average Mass":330.447,"Monoisotopic Mass":330.21074}
{"CAS":"56-45-1","Substance Name":"L-Serine","IUPAC Name":"L-Serine","Molecular Formula":"C3H7NO3","SMILES":"N[C@@H](CO)C(O)=O","InChI":"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","InChIKey":"MTCFGRXMJLQNBG-REOHCLBHSA-N","Average Mass":105.093,"Monoisotopic Mass":105.04259}
{"CAS":"367514-87-2","Substance Name":"Lurasidone","IUPAC Name":"(3aR,4S,7R,7aS)-2-{[(1R,2R)-2-{[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione","Molecular Formula":"C28H36N4O2S","SMILES":"[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O","InChI":"InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1","InChIKey":"PQXKDMSYBGKCJA-CVTJIBDQSA-N","Average Mass":492.68,"Monoisotopic Mass":492.2559}
{"CAS":"3248-91-7","Substance Name":"Basic Violet 2","IUPAC Name":"4,4'-[(4-Imino-3-methylcyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline)--hydrogen chloride (1/1)","Molecular Formula":"C22H24ClN3","SMILES":"Cl.CC1=CC(C=CC1=N)=C(C1=CC(C)=C(N)C=C1)C1=CC(C)=C(N)C=C1","InChI":"InChI=1S/C22H23N3.ClH/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18;/h4-12,23H,24-25H2,1-3H3;1H","InChIKey":"IPSIPYMEZZPCPY-UHFFFAOYSA-N","Average Mass":365.91,"Monoisotopic Mass":365.16588}
{"CAS":"680-31-9","Substance Name":"Hexamethylphosphoramide","IUPAC Name":"N,N,N',N',N'',N''-Hexamethylphosphoric triamide","Molecular Formula":"C6H18N3OP","SMILES":"CN(C)P(=O)(N(C)C)N(C)C","InChI":"InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChIKey":"GNOIPBMMFNIUFM-UHFFFAOYSA-N","Average Mass":179.204,"Monoisotopic Mass":179.11875}
{"CAS":"3744-07-8","Substance Name":"Difluoroamino radical","IUPAC Name":"Difluoroamino","Molecular Formula":"F2N","SMILES":"F[N]F","InChI":"InChI=1S/F2N/c1-3-2","InChIKey":"BBZREMAMWBDNHH-UHFFFAOYSA-N","Average Mass":52.004,"Monoisotopic Mass":51.99988}
{"CAS":"79678-32-3","Substance Name":"6-(Hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]decahydronaphthalen-2-ol","IUPAC Name":"(2S,4S,4aS,6R,8aR)-6-(Hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]decahydronaphthalen-2-ol","Molecular Formula":"C26H42O3","SMILES":"[H][C@]12CC[C@@H](CO)C[C@]1([H])[C@H](C[C@@H](O)C2)C1=CC=C(C=C1O)C(C)(C)CCCCCC","InChI":"InChI=1S/C26H42O3/c1-4-5-6-7-12-26(2,3)20-10-11-22(25(29)15-20)24-16-21(28)14-19-9-8-18(17-27)13-23(19)24/h10-11,15,18-19,21,23-24,27-29H,4-9,12-14,16-17H2,1-3H3/t18-,19-,21+,23+,24-/m1/s1","InChIKey":"ZAELPWSCABXXAB-QXASVXAKSA-N","Average Mass":402.619,"Monoisotopic Mass":402.3134}
{"CAS":"NOCAS_1336209","Substance Name":"beta-Fuoxymorphamine","Molecular Formula":"C22H26N2O6","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1(O)CC[C@H]2NC(=O)\\C=C\\C(=O)OC","InChI":"InChI=1S/C22H26N2O6/c1-24-10-9-21-18-12-3-4-14(25)19(18)30-20(21)13(7-8-22(21,28)15(24)11-12)23-16(26)5-6-17(27)29-2/h3-6,13,15,20,25,28H,7-11H2,1-2H3,(H,23,26)/b6-5+/t13-,15-,20+,21+,22-/m1/s1","InChIKey":"VYGVQURMYFVOPO-IRYZUVSXSA-N","Average Mass":414.458,"Monoisotopic Mass":414.17909}
{"CAS":"127455-27-0","Substance Name":"Technetium Tc 99m tetrofosmin","Molecular Formula":"C36H80O10P4[99Tc]","SMILES":"O=[99Tc+]=O.CCOCCP(CCOCC)CCP(CCOCC)CCOCC.CCOCCP(CCOCC)CCP(CCOCC)CCOCC","InChI":"InChI=1S/2C18H40O4P2.2O.Tc/c2*1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4;;;/h2*5-18H2,1-4H3;;;/q;;;;+1/i;;;;1+2","InChIKey":"YULJAJIAWLAAKV-INZTZQCYSA-N","Average Mass":895.827,"Monoisotopic Mass":895.3759}
{"CAS":"528-92-7","Substance Name":"Allylisopropylacetylurea","IUPAC Name":"N-Carbamoyl-2-(propan-2-yl)pent-4-enamide","Molecular Formula":"C9H16N2O2","SMILES":"CC(C)C(CC=C)C(=O)NC(N)=O","InChI":"InChI=1/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)","InChIKey":"KSUUMAWCGDNLFK-UHFFFAOYSA-N","Average Mass":184.239,"Monoisotopic Mass":184.12118}
{"CAS":"61788-49-6","Substance Name":"Lanolin alcohol acetate"}
{"CAS":"150767-88-7","Substance Name":"Sodium 2-(4-methoxyphenoxy)propanoate","IUPAC Name":"Sodium 2-(4-methoxyphenoxy)propanoate","Molecular Formula":"C10H11NaO4","SMILES":"[Na+].COC1=CC=C(OC(C)C([O-])=O)C=C1","InChI":"InChI=1/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1","InChIKey":"SKORRGYRKQDXRS-UHFFFAOYSA-M","Average Mass":218.184,"Monoisotopic Mass":218.0555}
{"CAS":"99519-84-3","Substance Name":"Carboxyamidotriazole","IUPAC Name":"5-Amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide","Molecular Formula":"C17H12Cl3N5O2","SMILES":"NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1","InChI":"InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)","InChIKey":"WNRZHQBJSXRYJK-UHFFFAOYSA-N","Average Mass":424.67,"Monoisotopic Mass":423.00566}
{"CAS":"38055-17-3","Substance Name":"beta-D-Glucopyranosiduronic acid, (3alpha,5beta,20S)-3(or 20)-hydroxypregnan-20(or 3)-yl","IUPAC Name":"(20S)-20-Hydroxy-5beta-pregnan-3alpha-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C27H44O8","SMILES":"C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1","InChIKey":"ZFFFJLDTCLJDHL-JQYCEVDMSA-N","Average Mass":496.641,"Monoisotopic Mass":496.30362}
{"CAS":"958233-07-3","Substance Name":"DPA 714","IUPAC Name":"N,N-Diethyl-2-{2-[4-(2-fluoroethoxy)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}acetamide","Molecular Formula":"C22H27FN4O2","SMILES":"CCN(CC)C(=O)CC1=C2N=C(C)C=C(C)N2N=C1C1=CC=C(OCCF)C=C1","InChI":"InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3","InChIKey":"FLZZFWBNYJNHMY-UHFFFAOYSA-N","Average Mass":398.482,"Monoisotopic Mass":398.2118}
{"CAS":"31366-25-3","Substance Name":"1,3-Dithiole, 2-(1,3-dithiol-2-ylidene)-","IUPAC Name":"2-(2H-1,3-Dithiol-2-ylidene)-2H-1,3-dithiole","Molecular Formula":"C6H4S4","SMILES":"S1C=CSC1=C1SC=CS1","InChI":"InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H","InChIKey":"FHCPAXDKURNIOZ-UHFFFAOYSA-N","Average Mass":204.34,"Monoisotopic Mass":203.91959}
{"CAS":"12060-58-1","Substance Name":"Samarium(III) oxide","IUPAC Name":"mu-Oxido[bis(oxido)]disamarium","Molecular Formula":"O3Sm2","SMILES":"O=[Sm]O[Sm]=O","InChI":"InChI=1S/3O.2Sm","InChIKey":"PRCWVHVINXAFRG-UHFFFAOYSA-N","Average Mass":348.72,"Monoisotopic Mass":351.82422}
{"CAS":"78129-68-7","Substance Name":"Tert-Butylphosphaacetylene","IUPAC Name":"(2,2-Dimethylpropylidyne)phosphane","Molecular Formula":"C5H9P","SMILES":"CC(C)(C)C#P","InChI":"InChI=1S/C5H9P/c1-5(2,3)4-6/h1-3H3","InChIKey":"PXQNAKPBTIQCTI-UHFFFAOYSA-N","Average Mass":100.101,"Monoisotopic Mass":100.04419}
{"CAS":"109671-55-8","Substance Name":"(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7,8-chromanetriol","IUPAC Name":"(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7,8-triol","Molecular Formula":"C15H14O6","SMILES":"[H][C@@]1(OC2=C(C[C@@H]1O)C=CC(O)=C2O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H14O6/c16-9-3-1-7(5-11(9)18)14-12(19)6-8-2-4-10(17)13(20)15(8)21-14/h1-5,12,14,16-20H,6H2/t12-,14+/m0/s1","InChIKey":"TXULLYMENMRLHL-GXTWGEPZSA-N","Average Mass":290.271,"Monoisotopic Mass":290.07904}
{"CAS":"NOCAS_1031835","Substance Name":"Chunganenol","Molecular Formula":"C85H64O18","SMILES":"OC1=CC=C(\\C=C\\C2=C3[C@@H]([C@H](OC3=CC3=C2[C@@H]([C@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=C(CC3=C(C=C(O)C=C3O)[C@H]3[C@@H]([C@H]4[C@@H](C5=CC=C(O)C=C5)C5=C(C=C(O)C=C5O)[C@@H]5[C@H](OC6=C5C4=C3C(O)=C6)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1S/C85H64O18/c86-47-14-1-39(2-15-47)3-26-57-75-68(102-83(42-8-20-50(89)21-9-42)72(75)45-27-53(92)31-54(93)28-45)38-69-76(57)73(84(103-69)43-10-22-51(90)23-11-43)46-29-62(96)60(63(97)30-46)36-58-59(32-55(94)34-64(58)98)77-71(41-6-18-49(88)19-7-41)81-70(40-4-16-48(87)17-5-40)74-61(33-56(95)35-65(74)99)78-80-67(37-66(100)79(77)82(80)81)101-85(78)44-12-24-52(91)25-13-44/h1-35,37-38,70-73,77-78,81,83-100H,36H2/b26-3+/t70-,71-,72-,73-,77-,78-,81+,83+,84+,85+/m0/s1","InChIKey":"FTFAHGCTWYRGNY-LGGXSKLGSA-N","Average Mass":1373.429,"Monoisotopic Mass":1372.40927}
{"CAS":"593-74-8","Substance Name":"Dimethylmercury","IUPAC Name":"Dimethylmercury","Molecular Formula":"C2H6Hg","SMILES":"C[Hg]C","InChI":"InChI=1S/2CH3.Hg/h2*1H3;","InChIKey":"ATZBPOVXVPIOMR-UHFFFAOYSA-N","Average Mass":230.66,"Monoisotopic Mass":232.01759}
{"CAS":"14198-28-8","Substance Name":"6,11-Dimethyl-3-(prop-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","IUPAC Name":"(2R,6R,11R)-6,11-Dimethyl-3-(prop-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C17H23NO","SMILES":"[H][C@]1(C)[C@@]2([H])CC3=C(C=C(O)C=C3)[C@]1(C)CCN2CC=C","InChI":"InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17+/m0/s1","InChIKey":"LGQCVMYAEFTEFN-JCURWCKSSA-N","Average Mass":257.377,"Monoisotopic Mass":257.17796}
{"CAS":"122856-26-2","Substance Name":"Phoslactomycin B","Molecular Formula":"C25H40NO8P","SMILES":"CC[C@H]1C=CC(=O)O[C@H]1\\C=C\\[C@](O)(CCN)[C@@H](C[C@@H](O)\\C=C/C=C\\C1CCCCC1)OP(O)(O)=O","InChI":"InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1","InChIKey":"GAIPQMSJLNWRGC-MZAVDHTQSA-N","Average Mass":513.568,"Monoisotopic Mass":513.24915}
{"CAS":"53988-98-0","Substance Name":"Big gastrin"}
{"CAS":"76-14-2","Substance Name":"1,2-Dichloro-1,1,2,2-tetrafluoroethane","IUPAC Name":"1,2-Dichloro-1,1,2,2-tetrafluoroethane","Molecular Formula":"C2Cl2F4","SMILES":"FC(F)(Cl)C(F)(F)Cl","InChI":"InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8","InChIKey":"DDMOUSALMHHKOS-UHFFFAOYSA-N","Average Mass":170.92,"Monoisotopic Mass":169.93132}
{"CAS":"NOCAS_1336447","Substance Name":"Dipyrrin","Molecular Formula":"C9H8N2","SMILES":"N1C=CC=C1C=C1C=CC=N1","InChI":"InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H","InChIKey":"OVTCUIZCVUGJHS-UHFFFAOYSA-N","Average Mass":144.177,"Monoisotopic Mass":144.06875}
{"CAS":"1199-18-4","Substance Name":"6-Hydroxydopamine","IUPAC Name":"5-(2-Aminoethyl)benzene-1,2,4-triol","Molecular Formula":"C8H11NO3","SMILES":"NCCC1=CC(O)=C(O)C=C1O","InChI":"InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2","InChIKey":"DIVDFFZHCJEHGG-UHFFFAOYSA-N","Average Mass":169.18,"Monoisotopic Mass":169.07389}
{"CAS":"133-42-6","Substance Name":"Gluconic acid","IUPAC Name":"L-glycero-Hexonic acid","Molecular Formula":"C6H12O7","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","InChI":"InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/s2","InChIKey":"RGHNJXZEOKUKBD-SQOUGZDYSA-N","Average Mass":196.155,"Monoisotopic Mass":196.0583}
{"CAS":"59128-97-1","Substance Name":"Haloxazolam","IUPAC Name":"10-Bromo-11b-(2-fluorophenyl)-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one","Molecular Formula":"C17H14BrFN2O2","SMILES":"FC1=CC=CC=C1C12OCCN1CC(=O)NC1=CC=C(Br)C=C21","InChI":"InChI=1/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)","InChIKey":"XDKCGKQHVBOOHC-UHFFFAOYSA-N","Average Mass":377.213,"Monoisotopic Mass":376.02227}
{"CAS":"407-41-0","Substance Name":"Dexfosfoserine","IUPAC Name":"O-Phosphono-L-serine","Molecular Formula":"C3H8NO6P","SMILES":"N[C@@H](COP(O)(O)=O)C(O)=O","InChI":"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","InChIKey":"BZQFBWGGLXLEPQ-REOHCLBHSA-N","Average Mass":185.072,"Monoisotopic Mass":185.00892}
{"CAS":"78-62-6","Substance Name":"Diethoxy(dimethyl)silane","IUPAC Name":"Diethoxy(dimethyl)silane","Molecular Formula":"C6H16O2Si","SMILES":"CCO[Si](C)(C)OCC","InChI":"InChI=1S/C6H16O2Si/c1-5-7-9(3,4)8-6-2/h5-6H2,1-4H3","InChIKey":"YYLGKUPAFFKGRQ-UHFFFAOYSA-N","Average Mass":148.277,"Monoisotopic Mass":148.09196}
{"CAS":"1162-65-8","Substance Name":"Aflatoxin B1","IUPAC Name":"(6aR,9aS)-4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione","Molecular Formula":"C17H12O6","SMILES":"[H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O","InChI":"InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1","InChIKey":"OQIQSTLJSLGHID-WNWIJWBNSA-N","Average Mass":312.277,"Monoisotopic Mass":312.06339}
{"CAS":"1344-00-9","Substance Name":"Sodium aluminosilicate","IUPAC Name":"Aluminium sodium oxosilanebis(olate) (1/1/2)","Molecular Formula":"AlNaO6Si2","SMILES":"[Na+].[Al+3].[O-][Si]([O-])=O.[O-][Si]([O-])=O","InChI":"InChI=1S/Al.Na.2O3Si/c;;2*1-4(2)3/q+3;+1;2*-2","InChIKey":"URGAHOPLAPQHLN-UHFFFAOYSA-N","Average Mass":202.135,"Monoisotopic Mass":201.89465}
{"CAS":"145307-34-2","Substance Name":"A 77636 hydrochloride","IUPAC Name":"(1R,3S)-3-(Adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-2-benzopyran-5,6-diol--hydrogen chloride (1/1)","Molecular Formula":"C20H28ClNO3","SMILES":"Cl.NC[C@@H]1O[C@@H](CC2=C1C=CC(O)=C2O)C12CC3CC(CC(C3)C1)C2","InChI":"InChI=1S/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H/t11?,12?,13?,17-,18-,20?;/m0./s1","InChIKey":"BWHPNJVKFAPVOG-QYFJGNGUSA-N","Average Mass":365.9,"Monoisotopic Mass":365.17577}
{"CAS":"23605-05-2","Substance Name":"alpha-Antiarin","IUPAC Name":"3beta-[(6-Deoxy-beta-D-gulopyranosyl)oxy]-5,12beta,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide","Molecular Formula":"C29H42O11","SMILES":"[H][C@@]1(O[C@H]2CC[C@]3(C=O)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1","InChIKey":"MFIXZHBJWSBQJA-OZQKXHGLSA-N","Average Mass":566.644,"Monoisotopic Mass":566.27271}
{"CAS":"14696-22-1","Substance Name":"Acetylmorphone","IUPAC Name":"17-Methyl-6-oxo-5alpha-4,5-epoxymorphinan-3-yl acetate","Molecular Formula":"C19H21NO4","SMILES":"[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])CCC2=O","InChI":"InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3,6,12-13,18H,4-5,7-9H2,1-2H3/t12-,13+,18-,19-/m0/s1","InChIKey":"QVIUKMVKLLVCDU-ATNYCFDYSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"1258003-96-1","Substance Name":"Granzyme B Inhibitor II"}
{"CAS":"553-13-9","Substance Name":"Zolamine","IUPAC Name":"N~1~-[(4-Methoxyphenyl)methyl]-N~2~,N~2~-dimethyl-N~1~-(1,3-thiazol-2-yl)ethane-1,2-diamine","Molecular Formula":"C15H21N3OS","SMILES":"COC1=CC=C(CN(CCN(C)C)C2=NC=CS2)C=C1","InChI":"InChI=1S/C15H21N3OS/c1-17(2)9-10-18(15-16-8-11-20-15)12-13-4-6-14(19-3)7-5-13/h4-8,11H,9-10,12H2,1-3H3","InChIKey":"KYBJXENQEZJILU-UHFFFAOYSA-N","Average Mass":291.41,"Monoisotopic Mass":291.14053}
{"CAS":"64296-20-4","Substance Name":"Neosaxitoxin","IUPAC Name":"[(3aS,4R,10aS)-2-Amino-5,10,10-trihydroxy-6-imino-3a,4,5,6,9,10-hexahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate","Molecular Formula":"C10H17N7O5","SMILES":"[H][C@@]12N=C(N)N[C@]11N(CCC1(O)O)C(=N)N(O)[C@H]2COC(N)=O","InChI":"InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1","InChIKey":"PPEKGEBBBBNZKS-HGRQIUPRSA-N","Average Mass":315.29,"Monoisotopic Mass":315.12912}
{"CAS":"13693-10-2","Substance Name":"Pentafluorosulfanyldifluoroamine","IUPAC Name":"N-Fluoro-N-(pentafluoro-lambda~6~-sulfanyl)hypofluorous amide (non-preferred name)","Molecular Formula":"F7NS","SMILES":"FN(F)S(F)(F)(F)(F)F","InChI":"InChI=1S/F7NS/c1-8(2)9(3,4,5,6)7","InChIKey":"QCVDQGPCVDNCIO-UHFFFAOYSA-N","Average Mass":179.06,"Monoisotopic Mass":178.96397}
{"CAS":"71-63-6","Substance Name":"Digitoxin","IUPAC Name":"3beta-{[2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-5beta-card-20(22)-enolide","Molecular Formula":"C41H64O13","SMILES":"[H][C@@]1(C[C@H](O)[C@H](O[C@@]2([H])C[C@H](O)[C@H](O[C@@]3([H])C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1","InChI":"InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1","InChIKey":"WDJUZGPOPHTGOT-XUDUSOBPSA-N","Average Mass":764.95,"Monoisotopic Mass":764.43469}
{"CAS":"11006-76-1","Substance Name":"Virginiamycin"}
{"CAS":"90132-37-9","Substance Name":"2-[4-Ethoxy-3-methoxy-5-(methylsulfanyl)phenyl]ethan-1-amine","IUPAC Name":"2-[4-Ethoxy-3-methoxy-5-(methylsulfanyl)phenyl]ethan-1-amine","Molecular Formula":"C12H19NO2S","SMILES":"CCOC1=C(OC)C=C(CCN)C=C1SC","InChI":"InChI=1S/C12H19NO2S/c1-4-15-12-10(14-2)7-9(5-6-13)8-11(12)16-3/h7-8H,4-6,13H2,1-3H3","InChIKey":"LRYPRFGBZRIFIX-UHFFFAOYSA-N","Average Mass":241.35,"Monoisotopic Mass":241.11365}
{"CAS":"96-45-7","Substance Name":"4,5-Dihydro-2-mercaptoimidazole","IUPAC Name":"Imidazolidine-2-thione","Molecular Formula":"C3H6N2S","SMILES":"S=C1NCCN1","InChI":"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)","InChIKey":"PDQAZBWRQCGBEV-UHFFFAOYSA-N","Average Mass":102.16,"Monoisotopic Mass":102.02517}
{"CAS":"9032-42-2","Substance Name":"Hydroxyethyl methyl cellulose"}
{"CAS":"879722-57-3","Substance Name":"Pentedrone","IUPAC Name":"2-(Methylamino)-1-phenylpentan-1-one","Molecular Formula":"C12H17NO","SMILES":"CCCC(NC)C(=O)C1=CC=CC=C1","InChI":"InChI=1/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3","InChIKey":"WLIWIUNEJRETFX-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"479-33-4","Substance Name":"Tetraphenyl-2,4-cyclopentadien-1-one","IUPAC Name":"2,3,4,5-Tetraphenylcyclopenta-2,4-dien-1-one","Molecular Formula":"C29H20O","SMILES":"O=C1C(=C(C(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H","InChIKey":"PLGPSDNOLCVGSS-UHFFFAOYSA-N","Average Mass":384.478,"Monoisotopic Mass":384.15141}
{"CAS":"81912-55-2","Substance Name":"N-(2-Chloroethyl)-N′-[(3beta,17beta)-3-hydroxyandrost-5-en-17-yl]-N-nitrosourea","IUPAC Name":"N-(2-Chloroethyl)-N'-(3beta-hydroxyandrost-5-en-17beta-yl)-N-nitrosourea","Molecular Formula":"C22H34ClN3O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2NC(=O)N(CCCl)N=O","InChI":"InChI=1S/C22H34ClN3O3/c1-21-9-7-15(27)13-14(21)3-4-16-17-5-6-19(22(17,2)10-8-18(16)21)24-20(28)26(25-29)12-11-23/h3,15-19,27H,4-13H2,1-2H3,(H,24,28)/t15-,16-,17-,18-,19-,21-,22-/m0/s1","InChIKey":"QSHCCJGNLACWQQ-UMWWKMARSA-N","Average Mass":423.98,"Monoisotopic Mass":423.22887}
{"CAS":"443356-86-3","Substance Name":"convolutindole A","IUPAC Name":"N,N-Dimethyl-2-(2,4,6-tribromo-1,7-dimethoxy-1H-indol-3-yl)ethan-1-amine","Molecular Formula":"C14H17Br3N2O2","SMILES":"CON1C(Br)=C(CCN(C)C)C2=C1C(OC)=C(Br)C=C2Br","InChI":"InChI=1S/C14H17Br3N2O2/c1-18(2)6-5-8-11-9(15)7-10(16)13(20-3)12(11)19(21-4)14(8)17/h7H,5-6H2,1-4H3","InChIKey":"KPTXBOJWIDAMOS-UHFFFAOYSA-N","Average Mass":485.014,"Monoisotopic Mass":481.88402}
{"CAS":"607723-33-1","Substance Name":"4-Hydroxy-5-{[4-(2-{[6-(4-methoxyphenoxy)pyrimidin-4-yl](methyl)amino}ethoxy)phenyl]methyl}-1,3-thiazol-2(5H)-one","IUPAC Name":"(5R)-4-Hydroxy-5-{[4-(2-{[6-(4-methoxyphenoxy)pyrimidin-4-yl](methyl)amino}ethoxy)phenyl]methyl}-1,3-thiazol-2(5H)-one","Molecular Formula":"C24H24N4O5S","SMILES":"[H][C@]1(CC2=CC=C(OCCN(C)C3=CC(OC4=CC=C(OC)C=C4)=NC=N3)C=C2)SC(=O)N=C1O","InChI":"InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)/t20-/m1/s1","InChIKey":"CHHXEZSCHQVSRE-HXUWFJFHSA-N","Average Mass":480.54,"Monoisotopic Mass":480.14674}
{"CAS":"41198-08-7","Substance Name":"Profenofos","IUPAC Name":"O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate","Molecular Formula":"C11H15BrClO3PS","SMILES":"CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1","InChI":"InChI=1/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3","InChIKey":"QYMMJNLHFKGANY-UHFFFAOYSA-N","Average Mass":373.63,"Monoisotopic Mass":371.93514}
{"CAS":"6983-79-5","Substance Name":"Bixin","IUPAC Name":"(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid","Molecular Formula":"C25H30O4","SMILES":"COC(=O)\\C=C\\C(\\C)=C/C=C/C(/C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(O)=O","InChI":"InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-","InChIKey":"RAFGELQLHMBRHD-SLEZCNMESA-N","Average Mass":394.511,"Monoisotopic Mass":394.21441}
{"CAS":"7491-42-1","Substance Name":"Hexacyclonate","IUPAC Name":"[1-(Hydroxymethyl)cyclohexyl]acetic acid","Molecular Formula":"C9H16O3","SMILES":"OCC1(CC(O)=O)CCCCC1","InChI":"InChI=1S/C9H16O3/c10-7-9(6-8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12)","InChIKey":"WMJPAYUKEVEBCN-UHFFFAOYSA-N","Average Mass":172.224,"Monoisotopic Mass":172.10994}
{"CAS":"315209-11-1","Substance Name":"4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-chromeno[4,3-b][1,4]oxazin-9-ol","IUPAC Name":"4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-[1]benzopyrano[4,3-b][1,4]oxazin-9-ol","Molecular Formula":"C14H19NO3","SMILES":"CCCN1CCOC2C1COC1=CC=C(O)C=C21","InChI":"InChI=1/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3","InChIKey":"YOILXOMTHPUMRG-UHFFFAOYSA-N","Average Mass":249.31,"Monoisotopic Mass":249.13649}
{"CAS":"547-81-9","Substance Name":"16-Epiestratriol","IUPAC Name":"Estra-1,3,5(10)-triene-3,16beta,17beta-triol","Molecular Formula":"C18H24O3","SMILES":"[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1","InChIKey":"PROQIPRRNZUXQM-ZMSHIADSSA-N","Average Mass":288.387,"Monoisotopic Mass":288.17255}
{"CAS":"6533-53-5","Substance Name":"Diethylstilbestrol dipalmitate","Molecular Formula":"C50H80O4","SMILES":"CCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C(\\CC)=C(/CC)C1=CC=C(OC(=O)CCCCCCCCCCCCCCC)C=C1","InChI":"InChI=1S/C50H80O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-49(51)53-45-39-35-43(36-40-45)47(7-3)48(8-4)44-37-41-46(42-38-44)54-50(52)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-42H,5-34H2,1-4H3/b48-47+","InChIKey":"JUHYOIKJCUMOSQ-QJGAVIKSSA-N","Average Mass":745.186,"Monoisotopic Mass":744.60566}
{"CAS":"24544-04-5","Substance Name":"2,6-Diisopropylaniline","IUPAC Name":"2,6-Di(propan-2-yl)aniline","Molecular Formula":"C12H19N","SMILES":"CC(C)C1=CC=CC(C(C)C)=C1N","InChI":"InChI=1S/C12H19N/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,13H2,1-4H3","InChIKey":"WKBALTUBRZPIPZ-UHFFFAOYSA-N","Average Mass":177.291,"Monoisotopic Mass":177.15175}
{"CAS":"28920-43-6","Substance Name":"1-(9-Fluorenyl)methyl chloroformate","IUPAC Name":"(9H-Fluoren-9-yl)methyl carbonochloridate","Molecular Formula":"C15H11ClO2","SMILES":"ClC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12","InChI":"InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2","InChIKey":"IRXSLJNXXZKURP-UHFFFAOYSA-N","Average Mass":258.7,"Monoisotopic Mass":258.04476}
{"CAS":"17329-15-6","Substance Name":"[(1E,3E,5E)‐6‐Phenylhexa‐1,3,5‐trien‐1‐yl]benzene","Molecular Formula":"C18H16","SMILES":"C(=C\\C=C\\C1=CC=CC=C1)/C=C/C1=CC=CC=C1","InChI":"InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H/b2-1+,11-5+,12-6+","InChIKey":"BOBLSBAZCVBABY-WPWUJOAOSA-N","Average Mass":232.326,"Monoisotopic Mass":232.1252}
{"CAS":"86-40-8","Substance Name":"3,6-Diamino-10-methylacridinium chloride","IUPAC Name":"3,6-Diamino-10-methylacridin-10-ium chloride","Molecular Formula":"C14H14ClN3","SMILES":"[Cl-].C[N+]1=C2C=C(N)C=CC2=CC2=C1C=C(N)C=C2","InChI":"InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H","InChIKey":"KKAJSJJFBSOMGS-UHFFFAOYSA-N","Average Mass":259.74,"Monoisotopic Mass":259.08763}
{"CAS":"147254-33-9","Substance Name":"(4S,5R)-5-Hexyl-4-methyldihydro-2(3H)-furanone","Molecular Formula":"C11H20O2","SMILES":"[H][C@]1(CCCCCC)OC(=O)C[C@@H]1C","InChI":"InChI=1S/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1","InChIKey":"XNRLAEXLQFIKEY-VHSXEESVSA-N","Average Mass":184.279,"Monoisotopic Mass":184.14633}
{"CAS":"80-53-5","Substance Name":"Terpin","IUPAC Name":"4-(2-Hydroxypropan-2-yl)-1-methylcyclohexan-1-ol","Molecular Formula":"C10H20O2","SMILES":"CC(C)(O)C1CCC(C)(O)CC1","InChI":"InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3","InChIKey":"RBNWAMSGVWEHFP-UHFFFAOYSA-N","Average Mass":172.268,"Monoisotopic Mass":172.14633}
{"CAS":"12764-74-8","Substance Name":"Leucodelphinidin","IUPAC Name":"2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol","Molecular Formula":"C15H14O8","SMILES":"OC1C(O)C2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H","InChIKey":"ZEACOKJOQLAYTD-UHFFFAOYSA-N","Average Mass":322.269,"Monoisotopic Mass":322.06887}
{"CAS":"510-15-6","Substance Name":"Chlorobenzilate","IUPAC Name":"Ethyl bis(4-chlorophenyl)(hydroxy)acetate","Molecular Formula":"C16H14Cl2O3","SMILES":"CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3","InChIKey":"RAPBNVDSDCTNRC-UHFFFAOYSA-N","Average Mass":325.19,"Monoisotopic Mass":324.032}
{"CAS":"123-86-4","Substance Name":"Butyl acetate","IUPAC Name":"Butyl acetate","Molecular Formula":"C6H12O2","SMILES":"CCCCOC(C)=O","InChI":"InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChIKey":"DKPFZGUDAPQIHT-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"557-98-2","Substance Name":"1-Propene, 2-chloro-","IUPAC Name":"2-Chloroprop-1-ene","Molecular Formula":"C3H5Cl","SMILES":"CC(Cl)=C","InChI":"InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3","InChIKey":"PNLQPWWBHXMFCA-UHFFFAOYSA-N","Average Mass":76.52,"Monoisotopic Mass":76.00798}
{"CAS":"464-74-4","Substance Name":"12-Oxo-3-beta,11-alpha,14-trihydroxy-5-beta-bufa-20,22-dienolide","IUPAC Name":"3beta,11alpha,14-Trihydroxy-12-oxo-5beta-bufa-20,22-dienolide","Molecular Formula":"C24H32O6","SMILES":"[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]34O)C3=COC(=O)C=C3)[C@@]1(C)CC[C@H](O)C2","InChI":"InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1","InChIKey":"JGDCRWYOMWSTFC-AZGSIFHYSA-N","Average Mass":416.514,"Monoisotopic Mass":416.21989}
{"CAS":"96281-31-1","Substance Name":"Pancratistatin","Molecular Formula":"C14H15NO8","SMILES":"[H][C@@]12NC(=O)C3=C(C=C4OCOC4=C3O)C1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O","InChI":"InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5?,7-,8-,10+,11+,12+/m1/s1","InChIKey":"VREZDOWOLGNDPW-VYLNOMTASA-N","Average Mass":325.273,"Monoisotopic Mass":325.07977}
{"CAS":"16611-15-7","Substance Name":"4-Chloro-2-nitro-N-phenylaniline","IUPAC Name":"4-Chloro-2-nitro-N-phenylaniline","Molecular Formula":"C12H9ClN2O2","SMILES":"[O-][N+](=O)C1=C(NC2=CC=CC=C2)C=CC(Cl)=C1","InChI":"InChI=1S/C12H9ClN2O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H","InChIKey":"GYOVQZDXSHTPBS-UHFFFAOYSA-N","Average Mass":248.67,"Monoisotopic Mass":248.03526}
{"CAS":"2489-05-6","Substance Name":"Silver behenate","IUPAC Name":"Silver(1+) docosanoate","Molecular Formula":"C22H43AgO2","SMILES":"[Ag+].CCCCCCCCCCCCCCCCCCCCCC([O-])=O","InChI":"InChI=1S/C22H44O2.Ag/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2-21H2,1H3,(H,23,24);/q;+1/p-1","InChIKey":"AQRYNYUOKMNDDV-UHFFFAOYSA-M","Average Mass":447.452,"Monoisotopic Mass":446.2314}
{"CAS":"NOCAS_869966","Substance Name":"2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol","IUPAC Name":"2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol","Molecular Formula":"C20H26O6","SMILES":"COC1=C(O)C=CC(CC(CO)C(CO)CC2=CC(OC)=C(O)C=C2)=C1","InChI":"InChI=1/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3","InChIKey":"PUETUDUXMCLALY-UHFFFAOYSA-N","Average Mass":362.422,"Monoisotopic Mass":362.17294}
{"CAS":"116348-81-3","Substance Name":"Theasinensin E","Molecular Formula":"C30H26O14","SMILES":"O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=C(C(O)=C(O)C(O)=C1)C1=C(C=C(O)C(O)=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O","InChI":"InChI=1S/C30H26O14/c31-9-1-15(33)11-5-19(37)29(43-21(11)3-9)13-7-17(35)25(39)27(41)23(13)24-14(8-18(36)26(40)28(24)42)30-20(38)6-12-16(34)2-10(32)4-22(12)44-30/h1-4,7-8,19-20,29-42H,5-6H2/t19-,20-,29-,30-/m1/s1","InChIKey":"JPBGHWKYWUEIOT-XYTTVBAYSA-N","Average Mass":610.524,"Monoisotopic Mass":610.13226}
{"CAS":"675126-05-3","Substance Name":"Dasotraline","IUPAC Name":"(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine","Molecular Formula":"C16H15Cl2N","SMILES":"N[C@@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12","InChI":"InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1","InChIKey":"SRPXSILJHWNFMK-MEDUHNTESA-N","Average Mass":292.2,"Monoisotopic Mass":291.05815}
{"CAS":"481-74-3","Substance Name":"Chrysophanic acid","IUPAC Name":"1,8-Dihydroxy-3-methylanthracene-9,10-dione","Molecular Formula":"C15H10O4","SMILES":"CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C1","InChI":"InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3","InChIKey":"LQGUBLBATBMXHT-UHFFFAOYSA-N","Average Mass":254.241,"Monoisotopic Mass":254.05791}
{"CAS":"936500-94-6","Substance Name":"Elinogrel","IUPAC Name":"5-Chloro-N-({4-[6-fluoro-2-hydroxy-7-(methylamino)-4-oxoquinazolin-3(4H)-yl]phenyl}carbamoyl)thiophene-2-sulfonamide","Molecular Formula":"C20H15ClFN5O5S2","SMILES":"CNC1=C(F)C=C2C(=O)N(C(O)=NC2=C1)C1=CC=C(NC(=O)NS(=O)(=O)C2=CC=C(Cl)S2)C=C1","InChI":"InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)","InChIKey":"LGSDFTPAICUONK-UHFFFAOYSA-N","Average Mass":523.94,"Monoisotopic Mass":523.01872}
{"CAS":"528-04-1","Substance Name":"Uridine diphosphate N-acetylglucosamine","IUPAC Name":"(2S,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred n\name)","Molecular Formula":"C17H27N3O17P2","SMILES":"CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1","InChIKey":"LFTYTUAZOPRMMI-UBDZBXRQSA-N","Average Mass":607.355,"Monoisotopic Mass":607.08157}
{"CAS":"35342-67-7","Substance Name":"AGN-PC-005B6W","IUPAC Name":"Copper(1+) 2-methylpropan-2-olate","Molecular Formula":"C4H9CuO","SMILES":"[Cu+].CC(C)(C)[O-]","InChI":"InChI=1S/C4H9O.Cu/c1-4(2,3)5;/h1-3H3;/q-1;+1","InChIKey":"WILFNLHOTDCRAO-UHFFFAOYSA-N","Average Mass":136.661,"Monoisotopic Mass":135.99494}
{"CAS":"40949-94-8","Substance Name":"Potassium bis(trimethylsilyl)amide","IUPAC Name":"Potassium trimethyl-N-(trimethylsilyl)silanaminide","Molecular Formula":"C6H18KNSi2","SMILES":"[K+].C[Si](C)(C)[N-][Si](C)(C)C","InChI":"InChI=1S/C6H18NSi2.K/c1-8(2,3)7-9(4,5)6;/h1-6H3;/q-1;+1","InChIKey":"IUBQJLUDMLPAGT-UHFFFAOYSA-N","Average Mass":199.485,"Monoisotopic Mass":199.06148}
{"CAS":"97322-87-7","Substance Name":"Troglitazone","IUPAC Name":"5-({4-[(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione","Molecular Formula":"C24H27NO5S","SMILES":"CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C","InChI":"InChI=1/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)","InChIKey":"GXPHKUHSUJUWKP-UHFFFAOYSA-N","Average Mass":441.54,"Monoisotopic Mass":441.16099}
{"CAS":"12033-29-3","Substance Name":"Molybdenum sulfide (MoS3)","IUPAC Name":"Tris(sulfido)molybdenum","Molecular Formula":"MoS3","SMILES":"S=[Mo](=S)=S","InChI":"InChI=1S/Mo.3S","InChIKey":"TVWWSIKTCILRBF-UHFFFAOYSA-N","Average Mass":192.13,"Monoisotopic Mass":193.82162}
{"CAS":"29456-04-0","Substance Name":"Propen-2-ol","IUPAC Name":"Prop-1-en-2-ol","Molecular Formula":"C3H6O","SMILES":"CC(O)=C","InChI":"InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3","InChIKey":"NARVIWMVBMUEOG-UHFFFAOYSA-N","Average Mass":58.08,"Monoisotopic Mass":58.04187}
{"CAS":"NOCAS_1335117","Substance Name":"Powdered wormwood"}
{"CAS":"917909-71-8","Substance Name":"BIT225","Molecular Formula":"C16H15N5O","SMILES":"CN1C=C(C=N1)C1=CC=CC2=CC(=CC=C12)C(=O)N=C(N)N","InChI":"InChI=1S/C16H15N5O/c1-21-9-12(8-19-21)13-4-2-3-10-7-11(5-6-14(10)13)15(22)20-16(17)18/h2-9H,1H3,(H4,17,18,20,22)","InChIKey":"WVROWPPEIMRGAB-UHFFFAOYSA-N","Average Mass":293.33,"Monoisotopic Mass":293.12766}
{"CAS":"2033-94-5","Substance Name":"3-Methyl-4-phenyl-1-butyne-3,4-diol","IUPAC Name":"2-Methyl-1-phenylbut-3-yne-1,2-diol","Molecular Formula":"C11H12O2","SMILES":"CC(O)(C#C)C(O)C1=CC=CC=C1","InChI":"InChI=1/C11H12O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h1,4-8,10,12-13H,2H3","InChIKey":"GQOXDWHRXDPZJK-UHFFFAOYSA-N","Average Mass":176.215,"Monoisotopic Mass":176.08373}
{"CAS":"632-51-9","Substance Name":"Tetraphenylethene","IUPAC Name":"1,1',1'',1'''-(Ethene-1,1,2,2-tetrayl)tetrabenzene","Molecular Formula":"C26H20","SMILES":"C1=CC=C(C=C1)C(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H20/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H","InChIKey":"JLZUZNKTTIRERF-UHFFFAOYSA-N","Average Mass":332.446,"Monoisotopic Mass":332.1565}
{"CAS":"929016-96-6","Substance Name":"Pracinostat","IUPAC Name":"(2E)-3-{2-Butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyprop-2-enamide","Molecular Formula":"C20H30N4O2","SMILES":"CCCCC1=NC2=C(C=CC(\\C=C\\C(=O)NO)=C2)N1CCN(CC)CC","InChI":"InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+","InChIKey":"JHDKZFFAIZKUCU-ZRDIBKRKSA-N","Average Mass":358.486,"Monoisotopic Mass":358.23688}
{"CAS":"1351337-07-9","Substance Name":"Obiltoxaximab"}
{"CAS":"8006-64-2","Substance Name":"Turpentine oils"}
{"CAS":"616-42-2","Substance Name":"Dimethyl sulfite","IUPAC Name":"Dimethyl sulfite","Molecular Formula":"C2H6O3S","SMILES":"COS(=O)OC","InChI":"InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3","InChIKey":"BDUPRNVPXOHWIL-UHFFFAOYSA-N","Average Mass":110.13,"Monoisotopic Mass":110.00377}
{"CAS":"95-64-7","Substance Name":"3,4-Dimethylaniline","IUPAC Name":"3,4-Dimethylaniline","Molecular Formula":"C8H11N","SMILES":"CC1=CC=C(N)C=C1C","InChI":"InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3","InChIKey":"DOLQYFPDPKPQSS-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"1420477-60-6","Substance Name":"Acalabrutinib","Molecular Formula":"C26H23N7O2","SMILES":"CC#CC(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1","InChI":"InChI=1/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/s2","InChIKey":"WDENQIQQYWYTPO-TWYLJJHKNA-N","Average Mass":465.517,"Monoisotopic Mass":465.19132}
{"CAS":"38398-32-2","Substance Name":"Ganaxolone","IUPAC Name":"3alpha-Hydroxy-3beta-methyl-5alpha-pregnan-20-one","Molecular Formula":"C22H36O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@](C)(O)CC[C@]12C","InChI":"InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1","InChIKey":"PGTVWKLGGCQMBR-FLBATMFCSA-N","Average Mass":332.528,"Monoisotopic Mass":332.27153}
{"CAS":"100324-81-0","Substance Name":"(R)-Lisofylline","IUPAC Name":"1-[(5R)-5-Hydroxyhexyl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C13H20N4O3","SMILES":"C[C@@H](O)CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O","InChI":"InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1","InChIKey":"NSMXQKNUPPXBRG-SECBINFHSA-N","Average Mass":280.328,"Monoisotopic Mass":280.15354}
{"CAS":"2254067-61-1","Substance Name":"LY-2459989","Molecular Formula":"C23H22FN3O2","SMILES":"NC(=O)C1=CC=C(OC2=CC=C(CN3CCC[C@H]3C3=CC=CN=C3)C=C2)C(F)=C1","InChI":"InChI=1S/C23H22FN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m0/s1","InChIKey":"DRGHCUTTXWIERB-NRFANRHFSA-N","Average Mass":391.446,"Monoisotopic Mass":391.1696}
{"CAS":"133438-58-1","Substance Name":"JWH-193","IUPAC Name":"(4-Methylnaphthalen-1-yl){1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}methanone","Molecular Formula":"C26H26N2O2","SMILES":"CC1=CC=C(C(=O)C2=CN(CCN3CCOCC3)C3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3","InChIKey":"ICKWPPYMDARCKJ-UHFFFAOYSA-N","Average Mass":398.506,"Monoisotopic Mass":398.19943}
{"CAS":"12019-06-6","Substance Name":"Copper oxide (CuO2)","Molecular Formula":"CuO2","SMILES":"[Cu++].[O-][O-]","InChI":"InChI=1S/Cu.O2/c;1-2/q+2;-2","InChIKey":"CNBDXDKFMUKCIQ-UHFFFAOYSA-N","Average Mass":95.544,"Monoisotopic Mass":94.91943}
{"CAS":"120-12-7","Substance Name":"Anthracene","IUPAC Name":"Anthracene","Molecular Formula":"C14H10","SMILES":"C1=CC2=CC3=C(C=CC=C3)C=C2C=C1","InChI":"InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H","InChIKey":"MWPLVEDNUUSJAV-UHFFFAOYSA-N","Average Mass":178.234,"Monoisotopic Mass":178.07825}
{"CAS":"467468-40-2","Substance Name":"Threo-4-methylmethylphenidate","Molecular Formula":"C15H21NO2","SMILES":"[H][C@]1(CCCCN1)[C@H](C(=O)OC)C1=CC=C(C)C=C1","InChI":"InChI=1/C15H21NO2/c1-11-6-8-12(9-7-11)14(15(17)18-2)13-5-3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3/t13-,14+/s2","InChIKey":"WJZNCJIOIACDBR-DUXBJXIBNA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"574-93-6","Substance Name":"29H,31H-Phthalocyanine","IUPAC Name":"29H,31H-Phthalocyanine","Molecular Formula":"C32H18N8","SMILES":"N1\\C2=N/C3=N/C(=N\\C4=C5C=CC=CC5=C(N4)\\N=C4/N=C(/N=C1/C1=CC=CC=C21)C1=CC=CC=C41)/C1=CC=CC=C31","InChI":"InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)","InChIKey":"IEQIEDJGQAUEQZ-UHFFFAOYSA-N","Average Mass":514.552,"Monoisotopic Mass":514.16544}
{"CAS":"9002-64-6","Substance Name":"Parathyroid hormone"}
{"CAS":"17699-05-7","Substance Name":"2,6-Dimethyl-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]hept-2-ene","Molecular Formula":"C15H24","SMILES":"CC(C)=CCCC1(C)C2CC1C(C)=CC2","InChI":"InChI=1/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3","InChIKey":"YMBFCQPIMVLNIU-UHFFFAOYSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"111011-63-3","Substance Name":"Efonidipine","IUPAC Name":"2-[Benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda~5~-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate","Molecular Formula":"C34H38N3O7P","SMILES":"CC1=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3","InChIKey":"NSVFSAJIGAJDMR-UHFFFAOYSA-N","Average Mass":631.666,"Monoisotopic Mass":631.24474}
{"CAS":"289-93-0","Substance Name":"1,2-Dithiin","IUPAC Name":"1,2-Dithiine","Molecular Formula":"C4H4S2","SMILES":"S1SC=CC=C1","InChI":"InChI=1S/C4H4S2/c1-2-4-6-5-3-1/h1-4H","InChIKey":"RIYVKHUVXPAOPS-UHFFFAOYSA-N","Average Mass":116.2,"Monoisotopic Mass":115.97544}
{"CAS":"29348-16-1","Substance Name":"4-Methyl-2,5-dimethoxy-beta-hydroxyphenethylamine","IUPAC Name":"2-Amino-1-(2,5-dimethoxy-4-methylphenyl)ethan-1-ol","Molecular Formula":"C11H17NO3","SMILES":"COC1=CC(C(O)CN)=C(OC)C=C1C","InChI":"InChI=1/C11H17NO3/c1-7-4-11(15-3)8(9(13)6-12)5-10(7)14-2/h4-5,9,13H,6,12H2,1-3H3","InChIKey":"WCURBUJUIMRCCJ-UHFFFAOYSA-N","Average Mass":211.261,"Monoisotopic Mass":211.12084}
{"CAS":"58212-84-3","Substance Name":"Mecigestone","IUPAC Name":"(4aR,4bS,6aS,6bS,10aR,11aS,11bR,13S)-6b-Acetyl-4a,6a,13-trimethyl-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadecahydro-2H-indeno[2,1-a]phenanthren-2-one","Molecular Formula":"C26H38O2","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](C)C5=CC(=O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(CCCC2)C(C)=O","InChI":"InChI=1S/C26H38O2/c1-16-13-20-21(24(3)11-8-19(28)15-22(16)24)9-12-25(4)23(20)14-18-7-5-6-10-26(18,25)17(2)27/h15-16,18,20-21,23H,5-14H2,1-4H3/t16-,18+,20+,21-,23-,24+,25-,26-/m0/s1","InChIKey":"OAICPORQJIVREU-SGCXAXHESA-N","Average Mass":382.588,"Monoisotopic Mass":382.28718}
{"CAS":"75-01-4","Substance Name":"Vinyl chloride","IUPAC Name":"Chloroethene","Molecular Formula":"C2H3Cl","SMILES":"ClC=C","InChI":"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2","InChIKey":"BZHJMEDXRYGGRV-UHFFFAOYSA-N","Average Mass":62.5,"Monoisotopic Mass":61.99233}
{"CAS":"59-46-1","Substance Name":"Procaine","IUPAC Name":"2-(Diethylamino)ethyl 4-aminobenzoate","Molecular Formula":"C13H20N2O2","SMILES":"CCN(CC)CCOC(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3","InChIKey":"MFDFERRIHVXMIY-UHFFFAOYSA-N","Average Mass":236.315,"Monoisotopic Mass":236.15248}
{"CAS":"NOCAS_1045965","Substance Name":"Tetrabromonickelate","Molecular Formula":"Br4Ni","SMILES":"Br[Ni--](Br)(Br)Br","InChI":"InChI=1S/4BrH.Ni/h4*1H;/q;;;;+2/p-4","InChIKey":"LCONEIPZWRWORK-UHFFFAOYSA-J","Average Mass":378.31,"Monoisotopic Mass":373.60979}
{"CAS":"78370-13-5","Substance Name":"2-Isopropyl-5-(methylphenethylamino)-2-phenylvaleronitrile","IUPAC Name":"5-[Methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile","Molecular Formula":"C23H30N2","SMILES":"CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1","InChI":"InChI=1/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3","InChIKey":"DWAWDSVKAUWFHC-UHFFFAOYSA-N","Average Mass":334.507,"Monoisotopic Mass":334.2409}
{"CAS":"515-98-0","Substance Name":"Ammonium lactate","IUPAC Name":"Ammonium 2-hydroxypropanoate","Molecular Formula":"C3H9NO3","SMILES":"[NH4+].CC(O)C([O-])=O","InChI":"InChI=1/C3H6O3.H3N/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);1H3","InChIKey":"RZOBLYBZQXQGFY-UHFFFAOYNA-N","Average Mass":107.109,"Monoisotopic Mass":107.05824}
{"CAS":"61764-60-1","Substance Name":"N-Methyl-4-phenyl-1,2,3,4-tetrahydro-2-naphthalenamine","IUPAC Name":"N-Methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine","Molecular Formula":"C17H19N","SMILES":"CNC1CC(C2=CC=CC=C2)C2=C(C1)C=CC=C2","InChI":"InChI=1/C17H19N/c1-18-15-11-14-9-5-6-10-16(14)17(12-15)13-7-3-2-4-8-13/h2-10,15,17-18H,11-12H2,1H3","InChIKey":"HLOCJJORRHQDKS-UHFFFAOYSA-N","Average Mass":237.346,"Monoisotopic Mass":237.15175}
{"CAS":"1152311-62-0","Substance Name":"Tezacaftor","IUPAC Name":"1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide","Molecular Formula":"C26H27F3N2O6","SMILES":"CC(C)(CO)C1=CC2=CC(NC(=O)C3(CC3)C3=CC4=C(OC(F)(F)O4)C=C3)=C(F)C=C2N1C[C@@H](O)CO","InChI":"InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1","InChIKey":"MJUVRTYWUMPBTR-MRXNPFEDSA-N","Average Mass":520.505,"Monoisotopic Mass":520.18212}
{"CAS":"2942-42-9","Substance Name":"7-Nitroindazole","IUPAC Name":"7-Nitro-1H-indazole","Molecular Formula":"C7H5N3O2","SMILES":"[O-][N+](=O)C1=CC=CC2=C1NN=C2","InChI":"InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)","InChIKey":"PQCAUHUKTBHUSA-UHFFFAOYSA-N","Average Mass":163.136,"Monoisotopic Mass":163.03818}
{"CAS":"1302-42-7","Substance Name":"Sodium aluminate","IUPAC Name":"Sodium dioxoalumanuide","Molecular Formula":"AlNaO2","SMILES":"[Na+].O=[Al-]=O","InChI":"InChI=1S/Al.Na.2O/q-1;+1;;","InChIKey":"IYJYQHRNMMNLRH-UHFFFAOYSA-N","Average Mass":81.969,"Monoisotopic Mass":81.96114}
{"CAS":"58-08-2","Substance Name":"Caffeine","IUPAC Name":"1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C8H10N4O2","SMILES":"CN1C=NC2=C1C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3","InChIKey":"RYYVLZVUVIJVGH-UHFFFAOYSA-N","Average Mass":194.194,"Monoisotopic Mass":194.08038}
{"CAS":"532-28-5","Substance Name":"alpha-Hydroxybenzeneacetonitrile","IUPAC Name":"Hydroxy(phenyl)acetonitrile","Molecular Formula":"C8H7NO","SMILES":"OC(C#N)C1=CC=CC=C1","InChI":"InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","InChIKey":"NNICRUQPODTGRU-UHFFFAOYSA-N","Average Mass":133.15,"Monoisotopic Mass":133.05276}
{"CAS":"446-71-9","Substance Name":"Homoeriodictyol","IUPAC Name":"(2S)-5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C16H14O6","SMILES":"COC1=C(O)C=CC(=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1","InChIKey":"FTODBIPDTXRIGS-ZDUSSCGKSA-N","Average Mass":302.282,"Monoisotopic Mass":302.07904}
{"CAS":"987-78-0","Substance Name":"Citicoline","Molecular Formula":"C14H26N4O11P2","SMILES":"C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O","InChI":"InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1","InChIKey":"RZZPDXZPRHQOCG-OJAKKHQRSA-N","Average Mass":488.327,"Monoisotopic Mass":488.10733}
{"CAS":"13956-29-1","Substance Name":"Cannabidiol","IUPAC Name":"(1'R,2'R)-5'-Methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol","Molecular Formula":"C21H30O2","SMILES":"CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1","InChI":"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1","InChIKey":"QHMBSVQNZZTUGM-ZWKOTPCHSA-N","Average Mass":314.469,"Monoisotopic Mass":314.22458}
{"CAS":"134454-31-2","Substance Name":"(2E)-4,5-Epoxy-2-decenal","IUPAC Name":"(2E)-3-(3-Pentyloxiran-2-yl)prop-2-enal","Molecular Formula":"C10H16O2","SMILES":"CCCCCC1OC1\\C=C\\C=O","InChI":"InChI=1/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+","InChIKey":"HIOMEXREAUSUBP-FNORWQNLSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"1363687-32-4","Substance Name":"Dinutuximab"}
{"CAS":"95734-82-0","Substance Name":"Nedaplatin","IUPAC Name":"Bis(azanido)[(hydroxy-kappaO)acetato(2-)-kappaO]platinum","Molecular Formula":"C2H6N2O3Pt","SMILES":"N[Pt++]N.[O-]CC([O-])=O","InChI":"InChI=1S/C2H3O3.2H2N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H2;/q3*-1;+4/p-1","InChIKey":"GRHLMSBCOPRFNA-UHFFFAOYSA-M","Average Mass":301.165,"Monoisotopic Mass":301.00263}
{"CAS":"522-12-3","Substance Name":"Quercitrin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside","Molecular Formula":"C21H20O11","SMILES":"C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1","InChIKey":"OXGUCUVFOIWWQJ-HQBVPOQASA-N","Average Mass":448.38,"Monoisotopic Mass":448.10056}
{"CAS":"159081-22-8","Substance Name":"YM-31636","IUPAC Name":"2-[(1H-Imidazol-5-yl)methyl]-8H-indeno[1,2-d][1,3]thiazole","Molecular Formula":"C14H11N3S","SMILES":"C(C1=CN=CN1)C1=NC2=C(CC3=CC=CC=C23)S1","InChI":"InChI=1S/C14H11N3S/c1-2-4-11-9(3-1)5-12-14(11)17-13(18-12)6-10-7-15-8-16-10/h1-4,7-8H,5-6H2,(H,15,16)","InChIKey":"SWXJBBYBDXFMGG-UHFFFAOYSA-N","Average Mass":253.32,"Monoisotopic Mass":253.06737}
{"CAS":"79069-94-6","Substance Name":"Fanetizole","IUPAC Name":"4-Phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine","Molecular Formula":"C17H16N2S","SMILES":"C(CC1=CC=CC=C1)NC1=NC(=CS1)C1=CC=CC=C1","InChI":"InChI=1S/C17H16N2S/c1-3-7-14(8-4-1)11-12-18-17-19-16(13-20-17)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,19)","InChIKey":"WEEYMMXMBFJUAI-UHFFFAOYSA-N","Average Mass":280.39,"Monoisotopic Mass":280.10342}
{"CAS":"7783-77-9","Substance Name":"Molybdenum fluoride (MoF6), (OC-6-11)-","IUPAC Name":"Molybdenum(6+) hexafluoride","Molecular Formula":"F6Mo","SMILES":"F[Mo](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+6/p-6","InChIKey":"RLCOZMCCEKDUPY-UHFFFAOYSA-H","Average Mass":209.94,"Monoisotopic Mass":211.89582}
{"CAS":"935840-31-6","Substance Name":"trans-N-Ethyl-3-fluoro-3-[3-fluoro-4-(1-pyrrolidinylmethyl)phenyl]cyclobutanecarboxamide","Molecular Formula":"C18H24F2N2O","SMILES":"CCNC(=O)[C@H]1C[C@](F)(C1)C1=CC(F)=C(CN2CCCC2)C=C1","InChI":"InChI=1/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-","InChIKey":"SXMBKHYDZOCBMT-PPUGGXLSNA-N","Average Mass":322.4,"Monoisotopic Mass":322.18567}
{"CAS":"76-41-5","Substance Name":"Oxymorphone","IUPAC Name":"3,14-Dihydroxy-17-methyl-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C17H19NO4","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35","InChI":"InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1","InChIKey":"UQCNKQCJZOAFTQ-ISWURRPUSA-N","Average Mass":301.342,"Monoisotopic Mass":301.13141}
{"CAS":"866933-46-2","Substance Name":"Velusetrag","Molecular Formula":"C25H36N4O5S","SMILES":"CC(C)N1C(=O)C(=CC2=C1C=CC=C2)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C[C@@H](O)CN(C)S(C)(=O)=O","InChI":"InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1","InChIKey":"HXLOHDZQBKCUCR-WOZUAGRISA-N","Average Mass":504.65,"Monoisotopic Mass":504.24064}
{"CAS":"303-98-0","Substance Name":"Ubidecarenone","IUPAC Name":"2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione","Molecular Formula":"C59H90O4","SMILES":"COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O","InChI":"InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+","InChIKey":"ACTIUHUUMQJHFO-UPTCCGCDSA-N","Average Mass":863.365,"Monoisotopic Mass":862.68391}
{"CAS":"50864-48-7","Substance Name":"Sphingosine kinase"}
{"CAS":"3487-44-3","Substance Name":"Methylenetriphenylphosphorane","IUPAC Name":"Methylidene(triphenyl)-lambda~5~-phosphane","Molecular Formula":"C19H17P","SMILES":"C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H17P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H2","InChIKey":"XYDYWTJEGDZLTH-UHFFFAOYSA-N","Average Mass":276.319,"Monoisotopic Mass":276.10679}
{"CAS":"153168-05-9","Substance Name":"Pleconaril","IUPAC Name":"3-{3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole","Molecular Formula":"C18H18F3N3O3","SMILES":"CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1","InChI":"InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3","InChIKey":"KQOXLKOJHVFTRN-UHFFFAOYSA-N","Average Mass":381.355,"Monoisotopic Mass":381.13003}
{"CAS":"34839-70-8","Substance Name":"Metiamide","IUPAC Name":"N-Methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)thiourea","Molecular Formula":"C9H16N4S2","SMILES":"CNC(=S)NCCSCC1=C(C)NC=N1","InChI":"InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)","InChIKey":"FPBPLBWLMYGIQR-UHFFFAOYSA-N","Average Mass":244.38,"Monoisotopic Mass":244.08164}
{"CAS":"NOCAS_1027103","Substance Name":"Tungsten(VI) oxytetrabromide","Molecular Formula":"Br4H4OW","SMILES":"Br.Br.Br.Br.O=[W]","InChI":"InChI=1S/4BrH.O.W/h4*1H;;","InChIKey":"BZIYIWRMSLNLIL-UHFFFAOYSA-N","Average Mass":523.49,"Monoisotopic Mass":519.6505}
{"CAS":"611-99-4","Substance Name":"4,4'-Dihydoxybenzophenone","IUPAC Name":"Bis(4-hydroxyphenyl)methanone","Molecular Formula":"C13H10O3","SMILES":"OC1=CC=C(C=C1)C(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H","InChIKey":"RXNYJUSEXLAVNQ-UHFFFAOYSA-N","Average Mass":214.22,"Monoisotopic Mass":214.06299}
{"CAS":"9003-21-8","Substance Name":"2-Propenoic acid, methyl ester, homopolymer"}
{"CAS":"854601-70-0","Substance Name":"Naloxegol","IUPAC Name":"6alpha-[(2,5,8,11,14,17,20-Heptaoxadocosan-22-yl)oxy]-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-3,14-diol","Molecular Formula":"C34H53NO11","SMILES":"COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3CC=C)=C(O)C=C4","InChI":"InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1","InChIKey":"XNKCCCKFOQNXKV-ZRSCBOBOSA-N","Average Mass":651.794,"Monoisotopic Mass":651.36186}
{"CAS":"3618-62-0","Substance Name":"C.I. Mordant Brown 33","IUPAC Name":"Sodium 2,4-diamino-5-[(2-hydroxy-5-nitrophenyl)diazenyl]benzene-1-sulfonate","Molecular Formula":"C12H10N5NaO6S","SMILES":"[Na+].NC1=CC(N)=C(C=C1N=NC1=C(O)C=CC(=C1)[N+]([O-])=O)S([O-])(=O)=O","InChI":"InChI=1S/C12H11N5O6S.Na/c13-7-4-8(14)12(24(21,22)23)5-9(7)15-16-10-3-6(17(19)20)1-2-11(10)18;/h1-5,18H,13-14H2,(H,21,22,23);/q;+1/p-1","InChIKey":"QHMUUKSTOXAOST-UHFFFAOYSA-M","Average Mass":375.29,"Monoisotopic Mass":375.02495}
{"CAS":"NOCAS_1032254","Substance Name":"Nepetalactol","Molecular Formula":"C10H16O2","SMILES":"C[C@H]1CC[C@H]2[C@@H]1C(O)OC=C2C","InChI":"InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1","InChIKey":"OJGPEAXUHQRLNC-CEPLBNANSA-N","Average Mass":168.236,"Monoisotopic Mass":168.11503}
{"CAS":"56299-00-4","Substance Name":"3'-Formyl-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxiran]-2-yl acetate","IUPAC Name":"(1aR,2R,2'R,3R,3'S,3aR,7bS)-3'-Formyl-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxiran]-2-yl acetate","Molecular Formula":"C17H20O6","SMILES":"[H][C@@]12O[C@]1([H])[C@]([H])(OC(C)=O)[C@]([H])(C)[C@@]1(C)C[C@]3(O[C@]3(C)C=O)C(=O)C=C21","InChI":"InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12+,13-,14+,15+,16+,17-/m0/s1","InChIKey":"GSPFUBNBRPVALJ-VIEAGMIOSA-N","Average Mass":320.341,"Monoisotopic Mass":320.12599}
{"CAS":"115204-07-4","Substance Name":"Onnamide A","Molecular Formula":"C39H63N5O12","SMILES":"[H][C@]12OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@]1([H])O[C@H](C[C@H](O)CCC\\C=C\\C=C\\C=C\\C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(C)(C)[C@@H]2OC","InChI":"InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/b9-8+,12-10+,18-14+/t24-,25-,26-,27+,28-,30+,31+,32-,33-,35+,39-/m1/s1","InChIKey":"YWUNVHXKGMPHDM-AMTQNMNTSA-N","Average Mass":793.956,"Monoisotopic Mass":793.44732}
{"CAS":"7631-46-1","Substance Name":"Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, (hydrogen triiodide) sulfate (salt) (4:2:3)","Molecular Formula":"C80H104I6N8O20S3","SMILES":"[H+].[H+].I[I-]I.I[I-]I.OS([O-])(=O)=O.OS([O-])(=O)=O.OS([O-])(=O)=O.[H][C@@]12CCN(C[C@]1([H])C=C)[C@@]([H])(C2)[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1.[H][C@@]12CC[NH+](C[C@]1([H])C=C)[C@@]([H])(C2)[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1.[H][C@@]12CC[NH+](C[C@]1([H])C=C)[C@@]([H])(C2)[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1.[H][C@@]12CC[NH+](C[C@]1([H])C=C)[C@@]([H])(C2)[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1","InChI":"InChI=1S/4C20H24N2O2.2I3.3H2O4S/c4*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2*1-3-2;3*1-5(2,3)4/h4*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;;;3*(H2,1,2,3,4)/q;;;;2*-1;;;/p+2/t4*13-,14-,19-,20?;;;;;/m0000...../s1","InChIKey":"FENVKTMQSNFHQM-BDYMUNQBSA-P","Average Mass":2355.35,"Monoisotopic Mass":2354.07972}
{"CAS":"151-67-7","Substance Name":"Halothane","IUPAC Name":"2-Bromo-2-chloro-1,1,1-trifluoroethane","Molecular Formula":"C2HBrClF3","SMILES":"FC(F)(F)C(Cl)Br","InChI":"InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H","InChIKey":"BCQZXOMGPXTTIC-UHFFFAOYSA-N","Average Mass":197.38,"Monoisotopic Mass":195.89022}
{"CAS":"1314-96-1","Substance Name":"Strontium sulfide","IUPAC Name":"Strontium sulfide","Molecular Formula":"SSr","SMILES":"[S--].[Sr++]","InChI":"InChI=1S/S.Sr/q-2;+2","InChIKey":"ZEGFMFQPWDMMEP-UHFFFAOYSA-N","Average Mass":119.68,"Monoisotopic Mass":119.87768}
{"CAS":"168021-79-2","Substance Name":"Disufenton sodium","IUPAC Name":"Disodium 4-{[tert-butyl(oxo)-lambda~5~-azanylidene]methyl}benzene-1,3-disulfonate","Molecular Formula":"C11H13NNa2O7S2","SMILES":"[Na+].[Na+].CC(C)(C)[N+]([O-])=CC1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2","InChIKey":"XLZOVRYBVCMCGL-UHFFFAOYSA-L","Average Mass":381.32,"Monoisotopic Mass":380.99288}
{"CAS":"956274-94-5","Substance Name":"Mavatrep","IUPAC Name":"2-[2-(2-{(E)-2-[4-(Trifluoromethyl)phenyl]ethenyl}-1H-benzimidazol-6-yl)phenyl]propan-2-ol","Molecular Formula":"C25H21F3N2O","SMILES":"CC(C)(O)C1=CC=CC=C1C1=CC2=C(C=C1)N=C(N2)\\C=C\\C1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+","InChIKey":"ORDHXXHTBUZRCN-NTEUORMPSA-N","Average Mass":422.451,"Monoisotopic Mass":422.1606}
{"CAS":"814-80-2","Substance Name":"Calcium lactate","IUPAC Name":"Calcium bis(2-hydroxypropanoate)","Molecular Formula":"C6H10CaO6","SMILES":"[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O","InChI":"InChI=1/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2","InChIKey":"MKJXYGKVIBWPFZ-UHFFFAOYSA-L","Average Mass":218.218,"Monoisotopic Mass":218.01033}
{"CAS":"7790-58-1","Substance Name":"Dipotassium tellurite","IUPAC Name":"Dipotassium tellurite","Molecular Formula":"K2O3Te","SMILES":"[K+].[K+].[O-][Te]([O-])=O","InChI":"InChI=1S/2K.H2O3Te/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2","InChIKey":"BFPJYWDBBLZXOM-UHFFFAOYSA-L","Average Mass":253.79,"Monoisotopic Mass":255.81838}
{"CAS":"304-59-6","Substance Name":"Potassium sodium tartrate","IUPAC Name":"Potassium sodium (2R,3R)-2,3-dihydroxybutanedioate (1/1/1)","Molecular Formula":"C4H4KNaO6","SMILES":"[Na+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O","InChI":"InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1","InChIKey":"LJCNRYVRMXRIQR-OLXYHTOASA-L","Average Mass":210.158,"Monoisotopic Mass":209.95426}
{"CAS":"1314-22-3","Substance Name":"Zinc peroxide","IUPAC Name":"[Hydrogen peroxido(2-)-kappa~2~O,O']zinc","Molecular Formula":"O2Zn","SMILES":"O1O[Zn]1","InChI":"InChI=1S/O2.Zn/c1-2;/q-2;+2","InChIKey":"IPTOGCUGCFHDSS-UHFFFAOYSA-N","Average Mass":97.38,"Monoisotopic Mass":95.91897}
{"CAS":"487-79-6","Substance Name":"Kainic acid","IUPAC Name":"(3S,4S)-3-(Carboxymethyl)-4-prop-1-en-2-yl-L-proline","Molecular Formula":"C10H15NO4","SMILES":"CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O","InChI":"InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1","InChIKey":"VLSMHEGGTFMBBZ-OOZYFLPDSA-N","Average Mass":213.233,"Monoisotopic Mass":213.10011}
{"CAS":"64-86-8","Substance Name":"Colchicine","IUPAC Name":"N-[(7S)-1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide","Molecular Formula":"C22H25NO6","SMILES":"COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O","InChI":"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1","InChIKey":"IAKHMKGGTNLKSZ-INIZCTEOSA-N","Average Mass":399.443,"Monoisotopic Mass":399.16819}
{"CAS":"13767-12-9","Substance Name":"Octacalcium phosphate","IUPAC Name":"Calcium hydrogen phosphate phosphate (4/1/2)","Molecular Formula":"Ca4HO12P3","SMILES":"[Ca++].[Ca++].[Ca++].[Ca++].OP([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/4Ca.3H3O4P/c;;;;3*1-5(2,3)4/h;;;;3*(H3,1,2,3,4)/q4*+2;;;/p-8","InChIKey":"YIGWVOWKHUSYER-UHFFFAOYSA-F","Average Mass":446.229,"Monoisotopic Mass":445.71845}
{"CAS":"97-54-1","Substance Name":"Isoeugenol","IUPAC Name":"2-Methoxy-4-(prop-1-en-1-yl)phenol","Molecular Formula":"C10H12O2","SMILES":"COC1=CC(C=CC)=CC=C1O","InChI":"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3","InChIKey":"BJIOGJUNALELMI-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"3606-45-9","Substance Name":"Dihydrosanguinarine","IUPAC Name":"13-Methyl-13,14-dihydro-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine","Molecular Formula":"C20H15NO4","SMILES":"CN1CC2=C(C=CC3=C2OCO3)C2=C1C1=CC3=C(OCO3)C=C1C=C2","InChI":"InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3","InChIKey":"CIUHLXZTZWTVFL-UHFFFAOYSA-N","Average Mass":333.343,"Monoisotopic Mass":333.10011}
{"CAS":"313-04-2","Substance Name":"Desmosterol","IUPAC Name":"Cholesta-5,24-dien-3beta-ol","Molecular Formula":"C27H44O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C","InChI":"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","InChIKey":"AVSXSVCZWQODGV-DPAQBDIFSA-N","Average Mass":384.648,"Monoisotopic Mass":384.33922}
{"CAS":"39929-21-0","Substance Name":"Chlorogold-tetrahydrothiophene","IUPAC Name":"Gold(1+) chloride--thiolane (1/1/1)","Molecular Formula":"C4H8AuClS","SMILES":"[Cl-].[Au+].C1CCSC1","InChI":"InChI=1S/C4H8S.Au.ClH/c1-2-4-5-3-1;;/h1-4H2;;1H/q;+1;/p-1","InChIKey":"UCGCVRKULHHWGA-UHFFFAOYSA-M","Average Mass":320.58,"Monoisotopic Mass":319.97009}
{"CAS":"99-11-6","Substance Name":"2,6-Dihydroxyisonicotinic acid","IUPAC Name":"6-Hydroxy-2-oxo-1,2-dihydropyridine-4-carboxylic acid","Molecular Formula":"C6H5NO4","SMILES":"OC(=O)C1=CC(=O)NC(O)=C1","InChI":"InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)","InChIKey":"CSGQJHQYWJLPKY-UHFFFAOYSA-N","Average Mass":155.109,"Monoisotopic Mass":155.02186}
{"CAS":"552-54-5","Substance Name":"Rhamnazin","IUPAC Name":"3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O7","SMILES":"COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","InChIKey":"MYMGKIQXYXSRIJ-UHFFFAOYSA-N","Average Mass":330.292,"Monoisotopic Mass":330.07395}
{"CAS":"2463-53-8","Substance Name":"2-Nonenal","IUPAC Name":"Non-2-enal","Molecular Formula":"C9H16O","SMILES":"CCCCCCC=CC=O","InChI":"InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3","InChIKey":"BSAIUMLZVGUGKX-UHFFFAOYSA-N","Average Mass":140.226,"Monoisotopic Mass":140.12011}
{"CAS":"17904-27-7","Substance Name":"(+)-Juvabione","IUPAC Name":"Methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohex-1-ene-1-carboxylate","Molecular Formula":"C16H26O3","SMILES":"COC(=O)C1=CC[C@@H](CC1)[C@H](C)CC(=O)CC(C)C","InChI":"InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1","InChIKey":"IIWNDLDEVPJIBT-OLZOCXBDSA-N","Average Mass":266.381,"Monoisotopic Mass":266.1882}
{"CAS":"53-59-8","Substance Name":"Nicotinamide-adenine dinucleotide phosphate","Molecular Formula":"C21H28N7O17P3","SMILES":"NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","InChIKey":"XJLXINKUBYWONI-NNYOXOHSSA-N","Average Mass":743.408,"Monoisotopic Mass":743.07545}
{"CAS":"87771-40-2","Substance Name":"Ioversol","IUPAC Name":"N~1~,N~3~-Bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide","Molecular Formula":"C18H24I3N3O9","SMILES":"OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I","InChI":"InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)","InChIKey":"AMDBBAQNWSUWGN-UHFFFAOYSA-N","Average Mass":807.115,"Monoisotopic Mass":806.86466}
{"CAS":"108-01-0","Substance Name":"Dimethylaminoethanol","IUPAC Name":"2-(Dimethylamino)ethan-1-ol","Molecular Formula":"C4H11NO","SMILES":"CN(C)CCO","InChI":"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3","InChIKey":"UEEJHVSXFDXPFK-UHFFFAOYSA-N","Average Mass":89.138,"Monoisotopic Mass":89.08406}
{"CAS":"632325-71-4","Substance Name":"Cyclopropavir","IUPAC Name":"2-Amino-9-{(Z)-[2,2-bis(hydroxymethyl)cyclopropylidene]methyl}-3,9-dihydro-6H-purin-6-one","Molecular Formula":"C11H13N5O3","SMILES":"NC1=NC(=O)C2=C(N1)N(\\C=C1\\CC1(CO)CO)C=N2","InChI":"InChI=1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-","InChIKey":"KMUNHOKTIVSFRA-KXFIGUGUSA-N","Average Mass":263.257,"Monoisotopic Mass":263.10184}
{"CAS":"2043-38-1","Substance Name":"Buthiazide","IUPAC Name":"6-Chloro-3-(2-methylpropyl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C11H16ClN3O4S2","SMILES":"CC(C)CC1NC2=CC(Cl)=C(C=C2S(=O)(=O)N1)S(N)(=O)=O","InChI":"InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)","InChIKey":"HGBFRHCDYZJRAO-UHFFFAOYSA-N","Average Mass":353.84,"Monoisotopic Mass":353.02708}
{"CAS":"NOCAS_1027523","Substance Name":"(3alpha)-15,16-Dimethoxy-1,2,6,7-tetradehydroerythrinan-3-ol","Molecular Formula":"C18H21NO3","SMILES":"COC1=C(OC)C=C2C(CCN3CC=C4C=C[C@H](O)C[C@]234)=C1","InChI":"InChI=1S/C18H21NO3/c1-21-16-9-12-5-7-19-8-6-13-3-4-14(20)11-18(13,19)15(12)10-17(16)22-2/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1","InChIKey":"JEBFJSHKHYDVNP-KSSFIOAISA-N","Average Mass":299.37,"Monoisotopic Mass":299.15214}
{"CAS":"1056450-16-8","Substance Name":"Oxatriquinacene","Molecular Formula":"C9H9O","SMILES":"[H][C@]12C=C[C@]3([H])C=C[C@]([H])(C=C1)[O+]23","InChI":"InChI=1/C9H9O/c1-2-8-5-6-9-4-3-7(1)10(8)9/h1-9H/q+1/t7-,8+,9-","InChIKey":"YQBOZXASCNTXGC-AYMMMOKONA-N","Average Mass":133.169,"Monoisotopic Mass":133.06479}
{"CAS":"847968-58-5","Substance Name":"N-[4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl]-1,2-dihydro-3H-benzo[e]indole-3-carboxamide","Molecular Formula":"C25H28N4O2","SMILES":"COC1=C(C=C(NC(=O)N2CCC3=C2C=CC2=C3C=CC=C2)C=C1)N1CCN(C)CC1","InChI":"InChI=1S/C25H28N4O2/c1-27-13-15-28(16-14-27)23-17-19(8-10-24(23)31-2)26-25(30)29-12-11-21-20-6-4-3-5-18(20)7-9-22(21)29/h3-10,17H,11-16H2,1-2H3,(H,26,30)","InChIKey":"HNWBOBAUHUFDES-UHFFFAOYSA-N","Average Mass":416.525,"Monoisotopic Mass":416.22123}
{"CAS":"156101-08-5","Substance Name":"Erinacine A","Molecular Formula":"C25H36O6","SMILES":"[H][C@@]1(O[C@H]2CC(C=O)=CC=C3C4=C(CC[C@]4(C)CC[C@@]23C)C(C)C)OC[C@@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3/t18-,19+,21-,22+,23+,24-,25-/m1/s1","InChIKey":"LPPCHLAEVDUIIW-MGZPLASLSA-N","Average Mass":432.557,"Monoisotopic Mass":432.25119}
{"CAS":"12035-93-7","Substance Name":"Thorium oxide (ThO)","IUPAC Name":"(Oxido)thorium","Molecular Formula":"OTh","SMILES":"O=[Th]","InChI":"InChI=1S/O.Th","InChIKey":"OEANRDRPVNMNRM-UHFFFAOYSA-N","Average Mass":248.037,"Monoisotopic Mass":248.03297}
{"CAS":"80-58-0","Substance Name":"Butanoic acid, 2-bromo-","IUPAC Name":"2-Bromobutanoic acid","Molecular Formula":"C4H7BrO2","SMILES":"CCC(Br)C(O)=O","InChI":"InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)","InChIKey":"YAQLSKVCTLCIIE-UHFFFAOYSA-N","Average Mass":167.002,"Monoisotopic Mass":165.96294}
{"CAS":"492-22-8","Substance Name":"Thioxanthen-9-one","IUPAC Name":"9H-Thioxanthen-9-one","Molecular Formula":"C13H8OS","SMILES":"O=C1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H","InChIKey":"YRHRIQCWCFGUEQ-UHFFFAOYSA-N","Average Mass":212.27,"Monoisotopic Mass":212.02959}
{"CAS":"483-14-7","Substance Name":"(-)-S-Tetrahydropalmatine","IUPAC Name":"(13aS)-2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline","Molecular Formula":"C21H25NO4","SMILES":"[H][C@@]12CC3=CC=C(OC)C(OC)=C3CN1CCC1=CC(OC)=C(OC)C=C21","InChI":"InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1","InChIKey":"AEQDJSLRWYMAQI-KRWDZBQOSA-N","Average Mass":355.434,"Monoisotopic Mass":355.17836}
{"CAS":"95233-18-4","Substance Name":"Atovaquone","IUPAC Name":"2-[(1r,4r)-4-(4-Chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione","Molecular Formula":"C22H19ClO3","SMILES":"OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O","InChI":"InChI=1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-","InChIKey":"KUCQYCKVKVOKAY-CTYIDZIINA-N","Average Mass":366.84,"Monoisotopic Mass":366.10227}
{"CAS":"15139-76-1","Substance Name":"C.I. Acid Orange 137","IUPAC Name":"Disodium 4-{(E)-[5-(ethoxycarbonyl)-3-oxo-2-(4-sulfonatophenyl)-2,3-dihydro-1H-pyrazol-4-yl]diazenyl}naphthalene-1-sulfonate","Molecular Formula":"C22H16N4Na2O9S2","SMILES":"[Na+].[Na+].CCOC(=O)C1=C(\\N=N\\C2=CC=C(C3=C2C=CC=C3)S([O-])(=O)=O)C(=O)N(N1)C1=CC=C(C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17;;/h3-12,25H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b24-23+;;","InChIKey":"CWEKGCILYDRKNV-KPOOZVEVSA-L","Average Mass":590.49,"Monoisotopic Mass":590.01541}
{"CAS":"89797-00-2","Substance Name":"Iopentol","IUPAC Name":"5-[Acetyl(2-hydroxy-3-methoxypropyl)amino]-N~1~,N~3~-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide","Molecular Formula":"C20H28I3N3O9","SMILES":"COCC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I","InChI":"InChI=1/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)","InChIKey":"IUNJANQVIJDFTQ-UHFFFAOYSA-N","Average Mass":835.169,"Monoisotopic Mass":834.89596}
{"CAS":"24851-98-7","Substance Name":"Methyl dihydrojasmonate","IUPAC Name":"Methyl (3-oxo-2-pentylcyclopentyl)acetate","Molecular Formula":"C13H22O3","SMILES":"CCCCCC1C(CC(=O)OC)CCC1=O","InChI":"InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3","InChIKey":"KVWWIYGFBYDJQC-UHFFFAOYSA-N","Average Mass":226.316,"Monoisotopic Mass":226.15689}
{"CAS":"471-25-0","Substance Name":"2-Propynoic acid","IUPAC Name":"Prop-2-ynoic acid","Molecular Formula":"C3H2O2","SMILES":"OC(=O)C#C","InChI":"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","InChIKey":"UORVCLMRJXCDCP-UHFFFAOYSA-N","Average Mass":70.047,"Monoisotopic Mass":70.00548}
{"CAS":"13838-08-9","Substance Name":"Azidamfenicol [INN:BAN:DCF]","IUPAC Name":"2-Azido-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide","Molecular Formula":"C11H13N5O5","SMILES":"OC[C@@H](NC(=O)CN=[N+]=[N-])[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m1/s1","InChIKey":"SGRUZFCHLOFYHZ-MWLCHTKSSA-N","Average Mass":295.255,"Monoisotopic Mass":295.09167}
{"CAS":"371-62-0","Substance Name":"2-Fluoroethanol","IUPAC Name":"2-Fluoroethan-1-ol","Molecular Formula":"C2H5FO","SMILES":"OCCF","InChI":"InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2","InChIKey":"GGDYAKVUZMZKRV-UHFFFAOYSA-N","Average Mass":64.059,"Monoisotopic Mass":64.03244}
{"CAS":"7439-96-5","Substance Name":"Manganese","IUPAC Name":"Manganese","Molecular Formula":"Mn","SMILES":"[Mn]","InChI":"InChI=1S/Mn","InChIKey":"PWHULOQIROXLJO-UHFFFAOYSA-N","Average Mass":54.93804,"Monoisotopic Mass":54.93804}
{"CAS":"40256-99-3","Substance Name":"Flucetorex","Molecular Formula":"C20H21F3N2O3","SMILES":"CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)COC1=CC=C(NC(C)=O)C=C1","InChI":"InChI=1/C20H21F3N2O3/c1-13(10-15-4-3-5-16(11-15)20(21,22)23)24-19(27)12-28-18-8-6-17(7-9-18)25-14(2)26/h3-9,11,13H,10,12H2,1-2H3,(H,24,27)(H,25,26)","InChIKey":"SKWBJBJQEUEFCY-UHFFFAOYNA-N","Average Mass":394.394,"Monoisotopic Mass":394.15043}
{"CAS":"4969-02-2","Substance Name":"Metixene","IUPAC Name":"1-Methyl-3-[(9H-thioxanthen-9-yl)methyl]piperidine","Molecular Formula":"C20H23NS","SMILES":"CN1CCCC(CC2C3=C(SC4=C2C=CC=C4)C=CC=C3)C1","InChI":"InChI=1/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3","InChIKey":"MJFJKKXQDNNUJF-UHFFFAOYSA-N","Average Mass":309.47,"Monoisotopic Mass":309.15512}
{"CAS":"80573-04-2","Substance Name":"Balsalazide","IUPAC Name":"5-[(E)-{4-[(2-Carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid","Molecular Formula":"C17H15N3O6","SMILES":"OC(=O)CCNC(=O)C1=CC=C(C=C1)\\N=N\\C1=CC(C(O)=O)=C(O)C=C1","InChI":"InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+","InChIKey":"IPOKCKJONYRRHP-FMQUCBEESA-N","Average Mass":357.322,"Monoisotopic Mass":357.09609}
{"CAS":"104-55-2","Substance Name":"3-Phenylprop-2-enal","IUPAC Name":"3-Phenylprop-2-enal","Molecular Formula":"C9H8O","SMILES":"O=CC=CC1=CC=CC=C1","InChI":"InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H","InChIKey":"KJPRLNWUNMBNBZ-UHFFFAOYSA-N","Average Mass":132.162,"Monoisotopic Mass":132.05751}
{"CAS":"3563-92-6","Substance Name":"D-Threo-alpha-Benzyl-N-ethyltetrahydrofurfurylamine","IUPAC Name":"(1R)-N-Ethyl-1-[(2R)-oxolan-2-yl]-2-phenylethan-1-amine","Molecular Formula":"C14H21NO","SMILES":"[H][C@@]1(CCCO1)[C@@H](CC1=CC=CC=C1)NCC","InChI":"InChI=1S/C14H21NO/c1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14-/m1/s1","InChIKey":"DOFCLOLKFGSRTG-ZIAGYGMSSA-N","Average Mass":219.328,"Monoisotopic Mass":219.16231}
{"CAS":"53214-97-4","Substance Name":"1,3-Butadiyne, 1,4-diiodo-","IUPAC Name":"1,4-Diiodobuta-1,3-diyne","Molecular Formula":"C4I2","SMILES":"IC#CC#CI","InChI":"InChI=1S/C4I2/c5-3-1-2-4-6","InChIKey":"HUKBPXSFAFKZBD-UHFFFAOYSA-N","Average Mass":301.853,"Monoisotopic Mass":301.80894}
{"CAS":"520-26-3","Substance Name":"Hesperidin","IUPAC Name":"(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C28H34O15","SMILES":"COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O","InChI":"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1","InChIKey":"QUQPHWDTPGMPEX-QJBIFVCTSA-N","Average Mass":610.565,"Monoisotopic Mass":610.18977}
{"CAS":"472-15-1","Substance Name":"Betulinic acid","IUPAC Name":"3beta-Hydroxylup-20(29)-en-28-oic acid","Molecular Formula":"C30H48O3","SMILES":"[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C","InChI":"InChI=1/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/s2","InChIKey":"QGJZLNKBHJESQX-VIXGVLKJNA-N","Average Mass":456.711,"Monoisotopic Mass":456.36034}
{"CAS":"55-73-2","Substance Name":"Bethanidine","IUPAC Name":"N-Benzyl-N',N''-dimethylguanidine","Molecular Formula":"C10H15N3","SMILES":"CN\\C(NCC1=CC=CC=C1)=N/C","InChI":"InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)","InChIKey":"NIVZHWNOUVJHKV-UHFFFAOYSA-N","Average Mass":177.251,"Monoisotopic Mass":177.1266}
{"CAS":"185857-51-6","Substance Name":"Neurturin"}
{"CAS":"431-89-0","Substance Name":"2H-Perfluoropropane","IUPAC Name":"1,1,1,2,3,3,3-Heptafluoropropane","Molecular Formula":"C3HF7","SMILES":"FC(C(F)(F)F)C(F)(F)F","InChI":"InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H","InChIKey":"YFMFNYKEUDLDTL-UHFFFAOYSA-N","Average Mass":170.03,"Monoisotopic Mass":169.99665}
{"CAS":"24937-79-9","Substance Name":"Polyvinylidene fluoride"}
{"CAS":"870-23-5","Substance Name":"2-Propene-1-thiol","IUPAC Name":"Prop-2-ene-1-thiol","Molecular Formula":"C3H6S","SMILES":"SCC=C","InChI":"InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2","InChIKey":"ULIKDJVNUXNQHS-UHFFFAOYSA-N","Average Mass":74.14,"Monoisotopic Mass":74.01902}
{"CAS":"905854-02-6","Substance Name":"Tivantinib","IUPAC Name":"(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione","Molecular Formula":"C23H19N3O2","SMILES":"O=C1NC(=O)[C@H]([C@@H]1C1=CNC2=CC=CC=C12)C1=CN2CCCC3=C2C1=CC=C3","InChI":"InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1","InChIKey":"UCEQXRCJXIVODC-PMACEKPBSA-N","Average Mass":369.424,"Monoisotopic Mass":369.14773}
{"CAS":"520-34-3","Substance Name":"Diosmetin","IUPAC Name":"5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O6","SMILES":"COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3","InChIKey":"MBNGWHIJMBWFHU-UHFFFAOYSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"1044535-52-5","Substance Name":"Dagrocorat","IUPAC Name":"(4bS,7R,8aR)-4b-Benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-2-carboxamide","Molecular Formula":"C29H29F3N2O2","SMILES":"CC1=C(NC(=O)C2=CC3=C(C=C2)[C@]2(CC4=CC=CC=C4)CC[C@@](O)(C[C@H]2CC3)C(F)(F)F)C=CC=N1","InChI":"InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1","InChIKey":"QJJBNCHSWFGXML-KEKPKEOLSA-N","Average Mass":494.558,"Monoisotopic Mass":494.21811}
{"CAS":"1649-18-9","Substance Name":"Azaperone","IUPAC Name":"1-(4-Fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one","Molecular Formula":"C19H22FN3O","SMILES":"FC1=CC=C(C=C1)C(=O)CCCN1CCN(CC1)C1=CC=CC=N1","InChI":"InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2","InChIKey":"XTKDAFGWCDAMPY-UHFFFAOYSA-N","Average Mass":327.403,"Monoisotopic Mass":327.17469}
{"CAS":"448235-52-7","Substance Name":"L-pyrrolysine","IUPAC Name":"N~6~-[(2R,3R)-3-Methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]-L-lysine","Molecular Formula":"C12H21N3O3","SMILES":"C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O","InChI":"InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1","InChIKey":"ZFOMKMMPBOQKMC-KXUCPTDWSA-N","Average Mass":255.318,"Monoisotopic Mass":255.15829}
{"CAS":"463-79-6","Substance Name":"Carbonic acid","IUPAC Name":"Carbonic acid","Molecular Formula":"CH2O3","SMILES":"OC(O)=O","InChI":"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)","InChIKey":"BVKZGUZCCUSVTD-UHFFFAOYSA-N","Average Mass":62.024,"Monoisotopic Mass":62.00039}
{"CAS":"469-22-7","Substance Name":"Eseroline","IUPAC Name":"(3aS,8aR)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol","Molecular Formula":"C13H18N2O","SMILES":"[H][C@]12N(C)CC[C@@]1(C)C1=CC(O)=CC=C1N2C","InChI":"InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1","InChIKey":"HKGWQUVGHPDEBZ-OLZOCXBDSA-N","Average Mass":218.3,"Monoisotopic Mass":218.14191}
{"CAS":"7757-93-9","Substance Name":"Calcium hydrogen phosphate","IUPAC Name":"Calcium hydrogen phosphate","Molecular Formula":"CaHO4P","SMILES":"[Ca++].OP([O-])([O-])=O","InChI":"InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2","InChIKey":"FUFJGUQYACFECW-UHFFFAOYSA-L","Average Mass":136.056,"Monoisotopic Mass":135.92384}
{"CAS":"58433-11-7","Substance Name":"Tilomisole","IUPAC Name":"[3-(4-Chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid","Molecular Formula":"C17H11ClN2O2S","SMILES":"OC(=O)CC1=C(N2C(S1)=NC1=CC=CC=C21)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)","InChIKey":"PUYFLGQZLHVTHX-UHFFFAOYSA-N","Average Mass":342.8,"Monoisotopic Mass":342.02298}
{"CAS":"593-78-2","Substance Name":"Hypochlorous acid, methyl ester","IUPAC Name":"Methyl hypochlorite","Molecular Formula":"CH3ClO","SMILES":"COCl","InChI":"InChI=1S/CH3ClO/c1-3-2/h1H3","InChIKey":"UCFFGYASXIPWPD-UHFFFAOYSA-N","Average Mass":66.48,"Monoisotopic Mass":65.98724}
{"CAS":"51287-17-3","Substance Name":"3,4-Dihydro-3-phenyl-2H-1,3-benzoxazine","IUPAC Name":"3-Phenyl-3,4-dihydro-2H-1,3-benzoxazine","Molecular Formula":"C14H13NO","SMILES":"C1OC2=CC=CC=C2CN1C1=CC=CC=C1","InChI":"InChI=1S/C14H13NO/c1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15/h1-9H,10-11H2","InChIKey":"FMZPVXIKKGVLLV-UHFFFAOYSA-N","Average Mass":211.264,"Monoisotopic Mass":211.09971}
{"CAS":"73231-34-2","Substance Name":"Florfenicol","IUPAC Name":"2,2-Dichloro-N-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methanesulfonyl)phenyl]propan-2-yl}acetamide","Molecular Formula":"C12H14Cl2FNO4S","SMILES":"CS(=O)(=O)C1=CC=C(C=C1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl","InChI":"InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1","InChIKey":"AYIRNRDRBQJXIF-NXEZZACHSA-N","Average Mass":358.21,"Monoisotopic Mass":357.00046}
{"CAS":"130-73-4","Substance Name":"4,4'-(Hexane-3,4-diyl)bis(2-methylphenol)","IUPAC Name":"4,4'-(Hexane-3,4-diyl)bis(2-methylphenol)","Molecular Formula":"C20H26O2","SMILES":"CCC(C(CC)C1=CC=C(O)C(C)=C1)C1=CC(C)=C(O)C=C1","InChI":"InChI=1/C20H26O2/c1-5-17(15-7-9-19(21)13(3)11-15)18(6-2)16-8-10-20(22)14(4)12-16/h7-12,17-18,21-22H,5-6H2,1-4H3","InChIKey":"PYWBJEDBESDHNP-UHFFFAOYSA-N","Average Mass":298.426,"Monoisotopic Mass":298.19328}
{"CAS":"6163-58-2","Substance Name":"Phosphine, tris(2-methylphenyl)-","IUPAC Name":"Tris(2-methylphenyl)phosphane","Molecular Formula":"C21H21P","SMILES":"CC1=C(C=CC=C1)P(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1","InChI":"InChI=1S/C21H21P/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15H,1-3H3","InChIKey":"COIOYMYWGDAQPM-UHFFFAOYSA-N","Average Mass":304.373,"Monoisotopic Mass":304.13809}
{"CAS":"286-20-4","Substance Name":"Cyclohexene oxide","IUPAC Name":"7-Oxabicyclo[4.1.0]heptane","Molecular Formula":"C6H10O","SMILES":"C1CCC2OC2C1","InChI":"InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2","InChIKey":"ZWAJLVLEBYIOTI-UHFFFAOYSA-N","Average Mass":98.145,"Monoisotopic Mass":98.07317}
{"CAS":"594-11-6","Substance Name":"Cyclopropane, methyl-","IUPAC Name":"Methylcyclopropane","Molecular Formula":"C4H8","SMILES":"CC1CC1","InChI":"InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3","InChIKey":"VNXBKJFUJUWOCW-UHFFFAOYSA-N","Average Mass":56.108,"Monoisotopic Mass":56.0626}
{"CAS":"73903-17-0","Substance Name":"(5-Chloro-1H-benzimidazol-2-yl)(4-methylpiperazin-1-yl)methanone","IUPAC Name":"(6-Chloro-1H-benzimidazol-2-yl)(4-methylpiperazin-1-yl)methanone","Molecular Formula":"C13H15ClN4O","SMILES":"CN1CCN(CC1)C(=O)C1=NC2=CC=C(Cl)C=C2N1","InChI":"InChI=1S/C13H15ClN4O/c1-17-4-6-18(7-5-17)13(19)12-15-10-3-2-9(14)8-11(10)16-12/h2-3,8H,4-7H2,1H3,(H,15,16)","InChIKey":"MOIWSUQWIOVGRH-UHFFFAOYSA-N","Average Mass":278.74,"Monoisotopic Mass":278.09344}
{"CAS":"13010-20-3","Substance Name":"Nitrosourea","IUPAC Name":"N-Nitrosourea","Molecular Formula":"CH3N3O2","SMILES":"NC(=O)NN=O","InChI":"InChI=1S/CH3N3O2/c2-1(5)3-4-6/h(H3,2,3,5,6)","InChIKey":"OSTGTTZJOCZWJG-UHFFFAOYSA-N","Average Mass":89.054,"Monoisotopic Mass":89.02253}
{"CAS":"65652-36-0","Substance Name":"2-Butenedioic acid (2Z)-, 1-methyl ester, polymer with ethenylbenzene, 2,5-furandione and 1-(1-methylpropyl) hydrogen (2Z)-2-butenedioate"}
{"CAS":"57-43-2","Substance Name":"Amobarbital","IUPAC Name":"5-Ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C11H18N2O3","SMILES":"CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","InChIKey":"VIROVYVQCGLCII-UHFFFAOYSA-N","Average Mass":226.276,"Monoisotopic Mass":226.13174}
{"CAS":"7063-51-6","Substance Name":"2-(2-Methoxyphenyl)-2-(methylamino)cyclohexanone","IUPAC Name":"2-(2-Methoxyphenyl)-2-(methylamino)cyclohexan-1-one","Molecular Formula":"C14H19NO2","SMILES":"CNC1(CCCCC1=O)C1=C(OC)C=CC=C1","InChI":"InChI=1/C14H19NO2/c1-15-14(10-6-5-9-13(14)16)11-7-3-4-8-12(11)17-2/h3-4,7-8,15H,5-6,9-10H2,1-2H3","InChIKey":"OYAUVHORXFUVAJ-UHFFFAOYSA-N","Average Mass":233.311,"Monoisotopic Mass":233.14158}
{"CAS":"77372-61-3","Substance Name":"Valproate pivoxil","IUPAC Name":"[(2,2-Dimethylpropanoyl)oxy]methyl 2-propylpentanoate","Molecular Formula":"C14H26O4","SMILES":"CCCC(CCC)C(=O)OCOC(=O)C(C)(C)C","InChI":"InChI=1S/C14H26O4/c1-6-8-11(9-7-2)12(15)17-10-18-13(16)14(3,4)5/h11H,6-10H2,1-5H3","InChIKey":"DJEFRLDEQKSNLM-UHFFFAOYSA-N","Average Mass":258.358,"Monoisotopic Mass":258.18311}
{"CAS":"1268881-20-4","Substance Name":"Olorinab","Molecular Formula":"C18H23N5O3","SMILES":"[H][C@@]12C[C@@H]1C1=C(C2)C(=NN1C1=CN(=O)=CC=N1)C(=O)N[C@H](CO)C(C)(C)C","InChI":"InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1","InChIKey":"ACSQLTBPYZSGBA-GMXVVIOVSA-N","Average Mass":357.414,"Monoisotopic Mass":357.18009}
{"CAS":"1219381-92-6","Substance Name":"N-2-Naphthalenyl-5-oxo-2-pyrrolidinecarboxamide","Molecular Formula":"C15H14N2O2","SMILES":"O=C(NC1=CC2=C(C=CC=C2)C=C1)C1CCC(=O)N1","InChI":"InChI=1/C15H14N2O2/c18-14-8-7-13(17-14)15(19)16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,16,19)(H,17,18)","InChIKey":"BZEPQNMASTUAMY-UHFFFAOYSA-N","Average Mass":254.289,"Monoisotopic Mass":254.10553}
{"CAS":"10245-81-5","Substance Name":"Pentabromopseudilin","IUPAC Name":"2,4-Dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol","Molecular Formula":"C10H4Br5NO","SMILES":"OC1=C(C=C(Br)C=C1Br)C1=C(Br)C(Br)=C(Br)N1","InChI":"InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H","InChIKey":"LXMNWKJHYOZUQL-UHFFFAOYSA-N","Average Mass":553.668,"Monoisotopic Mass":548.62098}
{"CAS":"15307-86-5","Substance Name":"Diclofenac","IUPAC Name":"[2-(2,6-Dichloroanilino)phenyl]acetic acid","Molecular Formula":"C14H11Cl2NO2","SMILES":"OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1","InChI":"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)","InChIKey":"DCOPUUMXTXDBNB-UHFFFAOYSA-N","Average Mass":296.15,"Monoisotopic Mass":295.01668}
{"CAS":"155213-67-5","Substance Name":"Ritonavir","IUPAC Name":"N-[(2S,4S,5S)-4-Hydroxy-1,6-diphenyl-5-({[(1,3-thiazol-5-yl)methoxy]carbonyl}amino)hexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide","Molecular Formula":"C37H48N6O5S2","SMILES":"CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1","InChI":"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1","InChIKey":"NCDNCNXCDXHOMX-XGKFQTDJSA-N","Average Mass":720.95,"Monoisotopic Mass":720.31276}
{"CAS":"NOCAS_1030500","Substance Name":"GelGreen","Molecular Formula":"C56H80I2N8O5","SMILES":"[I-].[I-].CN(C)C1=CC2=C(C=C1)C=C1C=CC(=CC1=[N+]2CCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC[N+]1=C2C=C(C=CC2=CC2=C1C=C(C=C2)N(C)C)N(C)C)N(C)C","InChI":"InChI=1S/C56H78N8O5.2HI/c1-59(2)47-23-19-43-37-44-20-24-48(60(3)4)40-52(44)63(51(43)39-47)29-13-9-11-17-55(65)57-27-15-31-67-33-35-69-36-34-68-32-16-28-58-56(66)18-12-10-14-30-64-53-41-49(61(5)6)25-21-45(53)38-46-22-26-50(62(7)8)42-54(46)64;;/h19-26,37-42H,9-18,27-36H2,1-8H3;2*1H","InChIKey":"TWYVVGMYFLAQMU-UHFFFAOYSA-N","Average Mass":1199.116,"Monoisotopic Mass":1198.43411}
{"CAS":"6573-11-1","Substance Name":"1,4,7-Trithionane","IUPAC Name":"1,4,7-Trithionane","Molecular Formula":"C6H12S3","SMILES":"C1CSCCSCCS1","InChI":"InChI=1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2","InChIKey":"PQNPKQVPJAHPSB-UHFFFAOYSA-N","Average Mass":180.34,"Monoisotopic Mass":180.01011}
{"CAS":"NOCAS_1019171","Substance Name":"O-1057","IUPAC Name":"(6aR,10aR)-3-(6-Cyano-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-yl 4-(morpholin-4-yl)butanoate","Molecular Formula":"C32H46N2O4","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=C2C(OC(=O)CCCN2CCOCC2)=CC(=C1)C(C)(C)CCCCC#N","InChI":"InChI=1S/C32H46N2O4/c1-23-11-12-26-25(20-23)30-27(37-29(35)10-9-15-34-16-18-36-19-17-34)21-24(22-28(30)38-32(26,4)5)31(2,3)13-7-6-8-14-33/h11,21-22,25-26H,6-10,12-13,15-20H2,1-5H3/t25-,26-/m1/s1","InChIKey":"YRDNBEPFVBMTNP-CLJLJLNGSA-N","Average Mass":522.73,"Monoisotopic Mass":522.34576}
{"CAS":"1803168-11-7","Substance Name":"2-Cyclohexyl-1-phenyl-2-(1-pyrrolidinyl)ethanone","Molecular Formula":"C18H25NO","SMILES":"O=C(C(C1CCCCC1)N1CCCC1)C1=CC=CC=C1","InChI":"InChI=1/C18H25NO/c20-18(16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15/h2,5-6,11-12,15,17H,1,3-4,7-10,13-14H2","InChIKey":"FKEHRWJWTWDTDB-UHFFFAOYNA-N","Average Mass":271.404,"Monoisotopic Mass":271.19361}
{"CAS":"2102690-48-0","Substance Name":"LZ 8290"}
{"CAS":"128-23-4","Substance Name":"PREGNANE-3,20-DIONE, (5.BETA.)-","IUPAC Name":"5beta-Pregnane-3,20-dione","Molecular Formula":"C21H32O2","SMILES":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1","InChIKey":"XMRPGKVKISIQBV-XWOJZHJZSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"8059-24-3","Substance Name":"Vitamin B6"}
{"CAS":"13718-70-2","Substance Name":"Iron(II) molybdate","IUPAC Name":"Iron(2+) tetraoxidomolybdate(2-)","Molecular Formula":"FeMoO4","SMILES":"[Fe++].[O-][Mo]([O-])(=O)=O","InChI":"InChI=1S/Fe.Mo.4O/q+2;;;;2*-1","InChIKey":"QQOCLJJWXLOEJE-UHFFFAOYSA-N","Average Mass":215.79,"Monoisotopic Mass":217.82}
{"CAS":"15192-24-2","Substance Name":"Praseodymium(IV) fluoride","Molecular Formula":"F4Pr","SMILES":"[F-].[F-].[F-].[F-].[Pr+4]","InChI":"InChI=1S/4FH.Pr/h4*1H;/q;;;;+4/p-4","InChIKey":"AQHKOMUMLGCMJB-UHFFFAOYSA-J","Average Mass":216.90127,"Monoisotopic Mass":216.90127}
{"CAS":"7786-30-3","Substance Name":"Magnesium dichloride","IUPAC Name":"Magnesium dichloride","Molecular Formula":"Cl2Mg","SMILES":"[Mg++].[Cl-].[Cl-]","InChI":"InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2","InChIKey":"TWRXJAOTZQYOKJ-UHFFFAOYSA-L","Average Mass":95.21,"Monoisotopic Mass":93.92275}
{"CAS":"333-20-0","Substance Name":"Potassium thiocyanate","IUPAC Name":"Potassium thiocyanate","Molecular Formula":"CKNS","SMILES":"[K+].[S-]C#N","InChI":"InChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1","InChIKey":"ZNNZYHKDIALBAK-UHFFFAOYSA-M","Average Mass":97.18,"Monoisotopic Mass":96.93885}
{"CAS":"67632-69-3","Substance Name":"Vanadyl perchlorate","Molecular Formula":"Cl3O13V","SMILES":"[O]#[V+3].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/3ClHO4.O.V/c3*2-1(3,4)5;;/h3*(H,2,3,4,5);;/q;;;;+3/p-3","InChIKey":"XTDRROXTBUWEJW-UHFFFAOYSA-K","Average Mass":365.28,"Monoisotopic Mass":363.7844}
{"CAS":"2642-71-9","Substance Name":"Azinphos-ethyl","IUPAC Name":"O,O-Diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate","Molecular Formula":"C12H16N3O3PS2","SMILES":"CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O","InChI":"InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3","InChIKey":"RQVGAIADHNPSME-UHFFFAOYSA-N","Average Mass":345.37,"Monoisotopic Mass":345.03707}
{"CAS":"848130-12-1","Substance Name":"N-Butyl-N-methyl-1H-indole-3-ethanamine","IUPAC Name":"N-[2-(1H-Indol-3-yl)ethyl]-N-methylbutan-1-amine","Molecular Formula":"C15H22N2","SMILES":"CCCCN(C)CCC1=CNC2=C1C=CC=C2","InChI":"InChI=1S/C15H22N2/c1-3-4-10-17(2)11-9-13-12-16-15-8-6-5-7-14(13)15/h5-8,12,16H,3-4,9-11H2,1-2H3","InChIKey":"PUEYINPKMCBJCA-UHFFFAOYSA-N","Average Mass":230.355,"Monoisotopic Mass":230.1783}
{"CAS":"1317-37-9","Substance Name":"Ferrous sulfide","IUPAC Name":"(Sulfido)iron","Molecular Formula":"FeS","SMILES":"S=[Fe]","InChI":"InChI=1S/Fe.S","InChIKey":"MBMLMWLHJBBADN-UHFFFAOYSA-N","Average Mass":87.91,"Monoisotopic Mass":87.90701}
{"CAS":"293-96-9","Substance Name":"Cyclodecane","IUPAC Name":"Cyclodecane","Molecular Formula":"C10H20","SMILES":"C1CCCCCCCCC1","InChI":"InChI=1S/C10H20/c1-2-4-6-8-10-9-7-5-3-1/h1-10H2","InChIKey":"LMGZGXSXHCMSAA-UHFFFAOYSA-N","Average Mass":140.27,"Monoisotopic Mass":140.1565}
{"CAS":"13444-96-7","Substance Name":"Palladium fluoride (PdF2)","IUPAC Name":"Palladium(2+) difluoride","Molecular Formula":"F2Pd","SMILES":"F[Pd]F","InChI":"InChI=1S/2FH.Pd/h2*1H;/q;;+2/p-2","InChIKey":"BHZSLLSDZFAPFH-UHFFFAOYSA-L","Average Mass":144.42,"Monoisotopic Mass":143.90029}
{"CAS":"16969-45-2","Substance Name":"Pyridinium","IUPAC Name":"Pyridin-1-ium","Molecular Formula":"C5H6N","SMILES":"C1=CC=[NH+]C=C1","InChI":"InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/p+1","InChIKey":"JUJWROOIHBZHMG-UHFFFAOYSA-O","Average Mass":80.109,"Monoisotopic Mass":80.04948}
{"CAS":"274-71-5","Substance Name":"Pyrazolo[1,5-a]pyrimidine","IUPAC Name":"Pyrazolo[1,5-a]pyrimidine","Molecular Formula":"C6H5N3","SMILES":"C1=NN2C=CC=NC2=C1","InChI":"InChI=1S/C6H5N3/c1-3-7-6-2-4-8-9(6)5-1/h1-5H","InChIKey":"LDIJKUBTLZTFRG-UHFFFAOYSA-N","Average Mass":119.127,"Monoisotopic Mass":119.04835}
{"CAS":"112-44-7","Substance Name":"Undecanal","IUPAC Name":"Undecanal","Molecular Formula":"C11H22O","SMILES":"CCCCCCCCCCC=O","InChI":"InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3","InChIKey":"KMPQYAYAQWNLME-UHFFFAOYSA-N","Average Mass":170.296,"Monoisotopic Mass":170.16707}
{"CAS":"13190-97-1","Substance Name":"2,6,10,14,18,22,26,30,34-Hexatriacontanonaen-1-ol, 3,7,11,15,19,23,27,31,35-nonamethyl-, (2E,6E,10E,14E,18E,22E,26E,30E)-","IUPAC Name":"(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-Nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol","Molecular Formula":"C45H74O","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO","InChI":"InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+","InChIKey":"AFPLNGZPBSKHHQ-MEGGAXOGSA-N","Average Mass":631.086,"Monoisotopic Mass":630.57397}
{"CAS":"4528-51-2","Substance Name":"(+)-Selegiline","IUPAC Name":"N-Methyl-N-[(2S)-1-phenylpropan-2-yl]prop-2-yn-1-amine","Molecular Formula":"C13H17N","SMILES":"C[C@@H](CC1=CC=CC=C1)N(C)CC#C","InChI":"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m0/s1","InChIKey":"MEZLKOACVSPNER-LBPRGKRZSA-N","Average Mass":187.286,"Monoisotopic Mass":187.1361}
{"CAS":"6164-98-3","Substance Name":"Chlordimeform","IUPAC Name":"N'-(4-Chloro-2-methylphenyl)-N,N-dimethylmethanimidamide","Molecular Formula":"C10H13ClN2","SMILES":"CN(C)C=NC1=CC=C(Cl)C=C1C","InChI":"InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3","InChIKey":"STUSTWKEFDQFFZ-UHFFFAOYSA-N","Average Mass":196.68,"Monoisotopic Mass":196.07673}
{"CAS":"591-09-3","Substance Name":"Acetyl nitrate","IUPAC Name":"Acetyl nitrate","Molecular Formula":"C2H3NO4","SMILES":"CC(=O)O[N+]([O-])=O","InChI":"InChI=1S/C2H3NO4/c1-2(4)7-3(5)6/h1H3","InChIKey":"JCZMXVGQBBATMY-UHFFFAOYSA-N","Average Mass":105.049,"Monoisotopic Mass":105.00621}
{"CAS":"624-49-7","Substance Name":"Dimethyl fumarate","IUPAC Name":"Dimethyl (2E)-but-2-enedioate","Molecular Formula":"C6H8O4","SMILES":"COC(=O)\\C=C\\C(=O)OC","InChI":"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+","InChIKey":"LDCRTTXIJACKKU-ONEGZZNKSA-N","Average Mass":144.126,"Monoisotopic Mass":144.04226}
{"CAS":"869113-09-7","Substance Name":"Umeclidinium bromide","IUPAC Name":"1-[2-(Benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium bromide","Molecular Formula":"C29H34BrNO2","SMILES":"[Br-].OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2","InChI":"InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1","InChIKey":"PEJHHXHHNGORMP-UHFFFAOYSA-M","Average Mass":508.5,"Monoisotopic Mass":507.17729}
{"CAS":"123-25-1","Substance Name":"Diethyl butanedioate","IUPAC Name":"Diethyl butanedioate","Molecular Formula":"C8H14O4","SMILES":"CCOC(=O)CCC(=O)OCC","InChI":"InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3","InChIKey":"DKMROQRQHGEIOW-UHFFFAOYSA-N","Average Mass":174.196,"Monoisotopic Mass":174.08921}
{"CAS":"9005-90-7","Substance Name":"Turpentine"}
{"CAS":"120-47-8","Substance Name":"Ethylparaben","IUPAC Name":"Ethyl 4-hydroxybenzoate","Molecular Formula":"C9H10O3","SMILES":"CCOC(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3","InChIKey":"NUVBSKCKDOMJSU-UHFFFAOYSA-N","Average Mass":166.176,"Monoisotopic Mass":166.06299}
{"CAS":"2237263-50-0","Substance Name":"PAEK 330"}
{"CAS":"13396-94-6","Substance Name":"5-(2-Aminopropyl)-2,3-dihydro-1H-indene","IUPAC Name":"1-(2,3-Dihydro-1H-inden-5-yl)propan-2-amine","Molecular Formula":"C12H17N","SMILES":"CC(N)CC1=CC2=C(CCC2)C=C1","InChI":"InChI=1S/C12H17N/c1-9(13)7-10-5-6-11-3-2-4-12(11)8-10/h5-6,8-9H,2-4,7,13H2,1H3","InChIKey":"QYVNZHBQYJRLEX-UHFFFAOYSA-N","Average Mass":175.275,"Monoisotopic Mass":175.1361}
{"CAS":"1404-88-2","Substance Name":"Tyrothricin"}
{"CAS":"106516-24-9","Substance Name":"Sertindole","IUPAC Name":"1-(2-{4-[5-Chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one","Molecular Formula":"C24H26ClFN4O","SMILES":"FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2","InChI":"InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)","InChIKey":"GZKLJWGUPQBVJQ-UHFFFAOYSA-N","Average Mass":440.95,"Monoisotopic Mass":440.17792}
{"CAS":"219923-05-4","Substance Name":"N-Acetylcolchinol phosphate","IUPAC Name":"(5S)-5-Acetamido-9,10,11-trimethoxy-6,7-dihydro-5H-dibenzo[a,c][7]annulen-3-yl dihydrogen phosphate","Molecular Formula":"C20H24NO8P","SMILES":"COC1=C(OC)C(OC)=C2C(CC[C@H](NC(C)=O)C3=C2C=CC(OP(O)(O)=O)=C3)=C1","InChI":"InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25)/t16-/m0/s1","InChIKey":"UGBMEXLBFDAOGL-INIZCTEOSA-N","Average Mass":437.385,"Monoisotopic Mass":437.12395}
{"CAS":"9037-22-3","Substance Name":"Amylopectin"}
{"CAS":"2219320-91-7","Substance Name":"1-Naphthalenyl(9-pentyl-9H-carbazol-3-yl)methanone","Molecular Formula":"C28H25NO","SMILES":"CCCCCN1C2=C(C=CC=C2)C2=C1C=CC(=C2)C(=O)C1=CC=CC2=C1C=CC=C2","InChI":"InChI=1S/C28H25NO/c1-2-3-8-18-29-26-15-7-6-13-23(26)25-19-21(16-17-27(25)29)28(30)24-14-9-11-20-10-4-5-12-22(20)24/h4-7,9-17,19H,2-3,8,18H2,1H3","InChIKey":"FJMMDJDPNLZYLA-UHFFFAOYSA-N","Average Mass":391.514,"Monoisotopic Mass":391.19361}
{"CAS":"14721-18-7","Substance Name":"Nickel chromate","Molecular Formula":"CrNiO4","SMILES":"[Ni++].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.Ni.4O/q;+2;;;2*-1","InChIKey":"QGAXAFUJMMYEPE-UHFFFAOYSA-N","Average Mass":174.686,"Monoisotopic Mass":173.85551}
{"CAS":"85-66-5","Substance Name":"Pyocyanine","IUPAC Name":"5-Methylphenazin-1(5H)-one","Molecular Formula":"C13H10N2O","SMILES":"CN1C2=CC=CC(=O)C2=NC2=C1C=CC=C2","InChI":"InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3","InChIKey":"YNCMLFHHXWETLD-UHFFFAOYSA-N","Average Mass":210.236,"Monoisotopic Mass":210.07931}
{"CAS":"81093-37-0","Substance Name":"Pravastatin","IUPAC Name":"(3R,5R)-3,5-Dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid","Molecular Formula":"C23H36O7","SMILES":"CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12","InChI":"InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1","InChIKey":"TUZYXOIXSAXUGO-PZAWKZKUSA-N","Average Mass":424.534,"Monoisotopic Mass":424.2461}
{"CAS":"9035-69-2","Substance Name":"Cellulose diacetate"}
{"CAS":"69373-95-1","Substance Name":"Diproteverine","IUPAC Name":"1-[(3,4-Diethoxyphenyl)methyl]-6,7-bis[(propan-2-yl)oxy]-3,4-dihydroisoquinoline","Molecular Formula":"C26H35NO4","SMILES":"CCOC1=C(OCC)C=C(CC2=NCCC3=CC(OC(C)C)=C(OC(C)C)C=C23)C=C1","InChI":"InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3","InChIKey":"APMMVXSVJLZZRR-UHFFFAOYSA-N","Average Mass":425.569,"Monoisotopic Mass":425.25661}
{"CAS":"17685-04-0","Substance Name":"Ethyl glucuronide","IUPAC Name":"Ethyl beta-D-glucopyranosiduronic acid","Molecular Formula":"C8H14O7","SMILES":"[H]C([H])([H])C([H])([H])O[C@]1([H])O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O","InChI":"InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1","InChIKey":"IWJBVMJWSPZNJH-UQGZVRACSA-N","Average Mass":222.193,"Monoisotopic Mass":222.07395}
{"CAS":"62498-69-5","Substance Name":"Didesmethylcitalopram","IUPAC Name":"1-(3-Aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile","Molecular Formula":"C18H17FN2O","SMILES":"NCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1","InChI":"InChI=1/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2","InChIKey":"RKUKMUWCRLRPEJ-UHFFFAOYSA-N","Average Mass":296.345,"Monoisotopic Mass":296.13249}
{"CAS":"26629-87-8","Substance Name":"4-(Propan-2-yl)-2-[3-(trifluoromethyl)phenyl]morpholine","IUPAC Name":"4-(Propan-2-yl)-2-[3-(trifluoromethyl)phenyl]morpholine","Molecular Formula":"C14H18F3NO","SMILES":"CC(C)N1CCOC(C1)C1=CC=CC(=C1)C(F)(F)F","InChI":"InChI=1/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3","InChIKey":"FVYUQFQCEOZYHZ-UHFFFAOYSA-N","Average Mass":273.299,"Monoisotopic Mass":273.13405}
{"CAS":"474-20-4","Substance Name":"Lanostane","IUPAC Name":"Lanostane","Molecular Formula":"C30H54","SMILES":"CC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(C)CCCC4(C)C3CCC12C","InChI":"InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3","InChIKey":"ZQIOPEXWVBIZAV-UHFFFAOYSA-N","Average Mass":414.762,"Monoisotopic Mass":414.42255}
{"CAS":"511-02-4","Substance Name":"Sclarene","Molecular Formula":"C20H32","SMILES":"[H][C@@]12CCC(=C)[C@H](CCC(=C)C=C)[C@@]1(C)CCCC2(C)C","InChI":"InChI=1/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/s2","InChIKey":"KYLKKZSVPLUGCC-AXPCPNSHNA-N","Average Mass":272.476,"Monoisotopic Mass":272.2504}
{"CAS":"138148-35-3","Substance Name":"N,N'-{Disulfanediylbis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide) (non-preferred name)","IUPAC Name":"N,N'-{Disulfanediylbis[(ethane-2,1-diyl)azanediyl(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide) (non-preferred name)","Molecular Formula":"C22H42N4O8S2","SMILES":"CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO","InChI":"InChI=1/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)","InChIKey":"DJWYOLJPSHDSAL-UHFFFAOYSA-N","Average Mass":554.72,"Monoisotopic Mass":554.24441}
{"CAS":"34730-78-4","Substance Name":"3,4-Divanillyltetrahydrofuran","IUPAC Name":"4,4'-[Oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)","Molecular Formula":"C20H24O5","SMILES":"COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(O)C=C2)=C1","InChI":"InChI=1/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3","InChIKey":"ROGUIJKVZZROIQ-UHFFFAOYSA-N","Average Mass":344.407,"Monoisotopic Mass":344.16237}
{"CAS":"760981-83-7","Substance Name":"Solithromycin","Molecular Formula":"C43H65FN6O10","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCN4C=C(N=N4)C4=CC(N)=CC=C4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)O[C@H](C)C[C@@H]([C@H]1O)N(C)C","InChI":"InChI=1/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/s2","InChIKey":"IXXFZUPTQVDPPK-ZCLYRVRZNA-N","Average Mass":845.023,"Monoisotopic Mass":844.47462}
{"CAS":"89419-40-9","Substance Name":"Mosapramine","IUPAC Name":"1'-[3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one","Molecular Formula":"C28H35ClN4O","SMILES":"ClC1=CC2=C(CCC3=C(C=CC=C3)N2CCCN2CCC3(CC2)N2CCCCC2NC3=O)C=C1","InChI":"InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)","InChIKey":"PXUIZULXJVRBPC-UHFFFAOYSA-N","Average Mass":479.07,"Monoisotopic Mass":478.24994}
{"CAS":"11119-70-3","Substance Name":"Chromium lead oxide"}
{"CAS":"138530-94-6","Substance Name":"Dexlansoprazole"}
{"CAS":"20315-46-2","Substance Name":"beta-Ergocryptine","Molecular Formula":"C32H41N5O5","SMILES":"[H][C@@]12CCCN1C(=O)[C@]([H])([C@@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C","InChI":"InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1","InChIKey":"YYWXOXLDOMRDHW-SDMXVIBFSA-N","Average Mass":575.71,"Monoisotopic Mass":575.31077}
{"CAS":"6486-23-3","Substance Name":"Butanamide, 2-[2-(4-chloro-2-nitrophenyl)diazenyl]-N-(2-chlorophenyl)-3-oxo-","IUPAC Name":"2-[(4-Chloro-2-nitrophenyl)diazenyl]-N-(2-chlorophenyl)-3-oxobutanamide","Molecular Formula":"C16H12Cl2N4O4","SMILES":"CC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC1=CC=CC=C1Cl","InChI":"InChI=1/C16H12Cl2N4O4/c1-9(23)15(16(24)19-12-5-3-2-4-11(12)18)21-20-13-7-6-10(17)8-14(13)22(25)26/h2-8,15H,1H3,(H,19,24)","InChIKey":"QTSNFLIDNYOATQ-UHFFFAOYSA-N","Average Mass":395.2,"Monoisotopic Mass":394.02356}
{"CAS":"5950-12-9","Substance Name":"Piperlonguminine","Molecular Formula":"C16H19NO3","SMILES":"CC(C)CNC(=O)\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+","InChIKey":"WHAAPCGHVWVUEX-GGWOSOGESA-N","Average Mass":273.332,"Monoisotopic Mass":273.13649}
{"CAS":"288628-05-7","Substance Name":"Irosustat","IUPAC Name":"6-Oxo-6,7,8,9,10,11-hexahydrobenzo[b]cyclohepta[d]pyran-3-yl sulfamate","Molecular Formula":"C14H15NO5S","SMILES":"NS(=O)(=O)OC1=CC2=C(C=C1)C1=C(CCCCC1)C(=O)O2","InChI":"InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)","InChIKey":"DSLPMJSGSBLWRE-UHFFFAOYSA-N","Average Mass":309.34,"Monoisotopic Mass":309.06709}
{"CAS":"27013-91-8","Substance Name":"alpha-Hederin","IUPAC Name":"3beta-{[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid","Molecular Formula":"C41H66O12","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)[C@]1(C)CO)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1","InChIKey":"KEOITPILCOILGM-LLJOFIFVSA-N","Average Mass":750.967,"Monoisotopic Mass":750.45543}
{"CAS":"1110-40-3","Substance Name":"Cortivazol","IUPAC Name":"2-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-oxoethyl acetate","Molecular Formula":"C32H38N2O5","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=CC5=C(C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O)C=NN5C1=CC=CC=C1","InChI":"InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1","InChIKey":"RKHQGWMMUURILY-UHRZLXHJSA-N","Average Mass":530.665,"Monoisotopic Mass":530.27807}
{"CAS":"14721-66-5","Substance Name":"3,7,11,15-Tetramethylhexadecanoic acid","IUPAC Name":"3,7,11,15-Tetramethylhexadecanoic acid","Molecular Formula":"C20H40O2","SMILES":"CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O","InChI":"InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)","InChIKey":"RLCKHJSFHOZMDR-UHFFFAOYSA-N","Average Mass":312.538,"Monoisotopic Mass":312.30283}
{"CAS":"1345973-50-3","Substance Name":"Apica","IUPAC Name":"N-(Adamantan-1-yl)-1-pentyl-1H-indole-3-carboxamide","Molecular Formula":"C24H32N2O","SMILES":"[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)C1=CN(CCCCC)C2=CC=CC=C12","InChI":"InChI=1S/C24H32N2O/c1-2-3-6-9-26-16-21(20-7-4-5-8-22(20)26)23(27)25-24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3,(H,25,27)","InChIKey":"MDJYHWLDDJBTMX-UHFFFAOYSA-N","Average Mass":364.533,"Monoisotopic Mass":364.25146}
{"CAS":"920014-72-8","Substance Name":"Setmelanotide","Molecular Formula":"C49H68N18O9S2","SMILES":"C[C@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O","InChI":"InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35?,36+,37+,38?,39?/m1/s1","InChIKey":"HDHDTKMUACZDAA-PHBCIODZSA-N","Average Mass":1117.32,"Monoisotopic Mass":1116.48581}
{"CAS":"25895-60-7","Substance Name":"Sodium cyanotrihydroborate","IUPAC Name":"Boron sodium cyanide hydride (1/1/1/3)","Molecular Formula":"CH3BNNa","SMILES":"[H-].[H-].[H-].[B+3].[Na+].[C-]#N","InChI":"InChI=1S/CN.B.Na.3H/c1-2;;;;;/q-1;+3;+1;3*-1","InChIKey":"IVGYREMSCQFSBM-UHFFFAOYSA-N","Average Mass":62.84,"Monoisotopic Mass":63.02562}
{"CAS":"109-01-3","Substance Name":"1-Methylpiperazine","IUPAC Name":"1-Methylpiperazine","Molecular Formula":"C5H12N2","SMILES":"CN1CCNCC1","InChI":"InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3","InChIKey":"PVOAHINGSUIXLS-UHFFFAOYSA-N","Average Mass":100.165,"Monoisotopic Mass":100.10005}
{"CAS":"24880-43-1","Substance Name":"(-)-Mesembrine","IUPAC Name":"(3aS,7aS)-3a-(3,4-Dimethoxyphenyl)-1-methyloctahydro-6H-indol-6-one","Molecular Formula":"C17H23NO3","SMILES":"[H][C@]12CC(=O)CC[C@]1(CCN2C)C1=CC(OC)=C(OC)C=C1","InChI":"InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1","InChIKey":"DAHIQPJTGIHDGO-IRXDYDNUSA-N","Average Mass":289.375,"Monoisotopic Mass":289.16779}
{"CAS":"24094-93-7","Substance Name":"Chromium nitride","Molecular Formula":"CrN","SMILES":"[N-3].[Cr+3]","InChI":"InChI=1S/Cr.N/q+3;-3","InChIKey":"YTZQKGWLQOLFNF-UHFFFAOYSA-N","Average Mass":66.003,"Monoisotopic Mass":65.94358}
{"CAS":"12007-33-9","Substance Name":"Diborathiane-1,3-dithione","IUPAC Name":"Diborathiane-1,3-dithione","Molecular Formula":"B2S3","SMILES":"S=BSB=S","InChI":"InChI=1S/B2S3/c3-1-5-2-4","InChIKey":"ZVTQDOIPKNCMAR-UHFFFAOYSA-N","Average Mass":117.8,"Monoisotopic Mass":117.93482}
{"CAS":"56-04-2","Substance Name":"6-Methyl-2-thiouracil","IUPAC Name":"6-Methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one","Molecular Formula":"C5H6N2OS","SMILES":"CC1=CC(=O)NC(=S)N1","InChI":"InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","InChIKey":"HWGBHCRJGXAGEU-UHFFFAOYSA-N","Average Mass":142.18,"Monoisotopic Mass":142.02008}
{"CAS":"1354631-77-8","Substance Name":"1-(1-benzofuran-5-yl)-N-methylpropan-2-amine","IUPAC Name":"1-(1-Benzofuran-5-yl)-N-methylpropan-2-amine","Molecular Formula":"C12H15NO","SMILES":"CNC(C)CC1=CC=C2OC=CC2=C1","InChI":"InChI=1/C12H15NO/c1-9(13-2)7-10-3-4-12-11(8-10)5-6-14-12/h3-6,8-9,13H,7H2,1-2H3","InChIKey":"ZOVRTIPCNFERHY-UHFFFAOYSA-N","Average Mass":189.258,"Monoisotopic Mass":189.11536}
{"CAS":"1345-13-7","Substance Name":"Dicerium trioxide","IUPAC Name":"mu-Oxido[bis(oxido)]dicerium","Molecular Formula":"Ce2O3","SMILES":"O=[Ce]O[Ce]=O","InChI":"InChI=1S/2Ce.3O","InChIKey":"BMMGVYCKOGBVEV-UHFFFAOYSA-N","Average Mass":328.229,"Monoisotopic Mass":327.79562}
{"CAS":"3545-84-4","Substance Name":"(4-Hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)methyl trihydrogen diphosphate","IUPAC Name":"(4-Hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)methyl trihydrogen diphosphate","Molecular Formula":"C7H11N5O8P2","SMILES":"OC1=NC(=N)NC2=C1N=C(COP(O)(=O)OP(O)(O)=O)CN2","InChI":"InChI=1/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)","InChIKey":"FCQGJGLSOWZZON-UHFFFAOYSA-N","Average Mass":355.14,"Monoisotopic Mass":355.00829}
{"CAS":"1622348-63-3","Substance Name":"1-[1-(3-Methylphenyl)cyclohexyl]pyrrolidine","Molecular Formula":"C17H25N","SMILES":"CC1=CC=CC(=C1)C1(CCCCC1)N1CCCC1","InChI":"InChI=1S/C17H25N/c1-15-8-7-9-16(14-15)17(10-3-2-4-11-17)18-12-5-6-13-18/h7-9,14H,2-6,10-13H2,1H3","InChIKey":"JZVMREFYFTZXGN-UHFFFAOYSA-N","Average Mass":243.394,"Monoisotopic Mass":243.1987}
{"CAS":"6894-38-8","Substance Name":"Jasmonic acid","IUPAC Name":"{(1R,2R)-3-Oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid","Molecular Formula":"C12H18O3","SMILES":"CC\\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O","InChI":"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1","InChIKey":"ZNJFBWYDHIGLCU-HWKXXFMVSA-N","Average Mass":210.273,"Monoisotopic Mass":210.12559}
{"CAS":"865-04-3","Substance Name":"10-Methoxydeserpidine","Molecular Formula":"C33H40N2O9","SMILES":"[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=C(OC)C=C31)C2","InChI":"InChI=1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,21+,24-,27-,28+,31+/m1/s1","InChIKey":"ULBNWNUHGJLQHO-VKMIBBQISA-N","Average Mass":608.688,"Monoisotopic Mass":608.27338}
{"CAS":"50-06-6","Substance Name":"Phenobarbital","IUPAC Name":"5-Ethyl-5-phenyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C12H12N2O3","SMILES":"CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","InChIKey":"DDBREPKUVSBGFI-UHFFFAOYSA-N","Average Mass":232.239,"Monoisotopic Mass":232.08479}
{"CAS":"77-37-2","Substance Name":"Procyclidine","IUPAC Name":"1-Cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol","Molecular Formula":"C19H29NO","SMILES":"OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2","InChIKey":"WYDUSKDSKCASEF-UHFFFAOYSA-N","Average Mass":287.447,"Monoisotopic Mass":287.22492}
{"CAS":"431-14-1","Substance Name":"Dimethylcarbamyl fluoride","IUPAC Name":"Dimethylcarbamoyl fluoride","Molecular Formula":"C3H6FNO","SMILES":"CN(C)C(F)=O","InChI":"InChI=1S/C3H6FNO/c1-5(2)3(4)6/h1-2H3","InChIKey":"IRSDGYFTDVBVAK-UHFFFAOYSA-N","Average Mass":91.085,"Monoisotopic Mass":91.04334}
{"CAS":"466-97-7","Substance Name":"Normorphine","IUPAC Name":"5alpha,9alpha-7,8-Didehydro-4,5-epoxymorphinan-3,6alpha-diol","Molecular Formula":"C16H17NO3","SMILES":"O[C@H]1C=C[C@H]2[C@@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3)=C(O)C=C4","InChI":"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10-,12-,15-,16-/m0/s1","InChIKey":"ONBWJWYUHXVEJS-WYCAWQEYSA-N","Average Mass":271.316,"Monoisotopic Mass":271.12084}
{"CAS":"1398046-21-3","Substance Name":"Proxalutamide","Molecular Formula":"C24H19F4N5O2S","SMILES":"CC1(C)N(C(=S)N(C1=O)C1=CC=C(C#N)C(=C1F)C(F)(F)F)C1=CC=C(CCCC2=NC=CO2)N=C1","InChI":"InChI=1S/C24H19F4N5O2S/c1-23(2)21(34)32(17-9-6-14(12-29)19(20(17)25)24(26,27)28)22(36)33(23)16-8-7-15(31-13-16)4-3-5-18-30-10-11-35-18/h6-11,13H,3-5H2,1-2H3","InChIKey":"KCBJGVDOSBKVKP-UHFFFAOYSA-N","Average Mass":517.5,"Monoisotopic Mass":517.11956}
{"CAS":"14024-18-1","Substance Name":"Iron(III) acetylacetonate","IUPAC Name":"Iron(3+) tris(2,4-dioxopentan-3-ide)","Molecular Formula":"C15H21FeO6","SMILES":"[Fe+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O","InChI":"InChI=1S/3C5H7O2.Fe/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3","InChIKey":"KAMWVXQBCBPBND-UHFFFAOYSA-N","Average Mass":353.172,"Monoisotopic Mass":353.06875}
{"CAS":"37156-84-6","Substance Name":"Coelenteramine","IUPAC Name":"4-(5-Amino-6-benzylpyrazin-2-yl)phenol","Molecular Formula":"C17H15N3O","SMILES":"NC1=C(CC2=CC=CC=C2)N=C(C=N1)C1=CC=C(O)C=C1","InChI":"InChI=1S/C17H15N3O/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13/h1-9,11,21H,10H2,(H2,18,19)","InChIKey":"BWNPYAKFDUFNND-UHFFFAOYSA-N","Average Mass":277.327,"Monoisotopic Mass":277.12151}
{"CAS":"13568-61-1","Substance Name":"Magnesium diuranium heptaoxide","IUPAC Name":"Magnesium uranium(6+) oxide (1/2/7)","Molecular Formula":"MgO7U2","SMILES":"[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Mg++].[U+6].[U+6]","InChI":"InChI=1S/Mg.7O.2U/q+2;7*-2;2*+6","InChIKey":"SOOQCRYPLUYIHK-UHFFFAOYSA-N","Average Mass":612.356,"Monoisotopic Mass":612.05102}
{"CAS":"1020412-43-4","Substance Name":"Gardiquimod","Molecular Formula":"C17H23N5O","SMILES":"CCNCC1=NC2=C(N1CC(C)(C)O)C1=CC=CC=C1N=C2N","InChI":"InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)","InChIKey":"FHJATBIERQTCTN-UHFFFAOYSA-N","Average Mass":313.405,"Monoisotopic Mass":313.19026}
{"CAS":"183239-39-6","Substance Name":"7-Ethynyl-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one","IUPAC Name":"7-Ethynyl-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C18H14N2O","SMILES":"CN1C2=C(C=C(C=C2)C#C)C(=NCC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C18H14N2O/c1-3-13-9-10-16-15(11-13)18(14-7-5-4-6-8-14)19-12-17(21)20(16)2/h1,4-11H,12H2,2H3","InChIKey":"FESCSZDQOFYRDR-UHFFFAOYSA-N","Average Mass":274.323,"Monoisotopic Mass":274.11061}
{"CAS":"144-83-2","Substance Name":"Sulfapyridine","IUPAC Name":"4-Amino-N-(pyridin-2-yl)benzene-1-sulfonamide","Molecular Formula":"C11H11N3O2S","SMILES":"NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1","InChI":"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)","InChIKey":"GECHUMIMRBOMGK-UHFFFAOYSA-N","Average Mass":249.29,"Monoisotopic Mass":249.0572}
{"CAS":"6894-43-5","Substance Name":"7-(Hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b-decahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol","IUPAC Name":"(3bS,5aS,7R,8R,10aR,10bS)-7-(Hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b-decahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol","Molecular Formula":"C20H26O3","SMILES":"[H][C@@]12C[C@]3(C[C@]1(O)CO)CC[C@]1([H])C4=C(OC=C4)C=C[C@@]1(C)[C@]3([H])CC2","InChI":"InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1","InChIKey":"JEKMKNDURXDJAD-HWUKTEKMSA-N","Average Mass":314.425,"Monoisotopic Mass":314.1882}
{"CAS":"760-78-1","Substance Name":"(+-)-Norvaline","IUPAC Name":"Norvaline","Molecular Formula":"C5H11NO2","SMILES":"CCCC(N)C(O)=O","InChI":"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","InChIKey":"SNDPXSYFESPGGJ-UHFFFAOYSA-N","Average Mass":117.148,"Monoisotopic Mass":117.07898}
{"CAS":"124584-08-3","Substance Name":"Nesiritide","Molecular Formula":"C143H244N50O42S4","SMILES":"[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)C)[C@@H](C)CC","InChI":"InChI=1S/C143H244N50O42S4/c1-13-76(10)112-137(232)189-99(68-199)131(226)188-98(67-198)130(225)187-97(66-197)129(224)186-96(65-196)117(212)166-59-105(202)169-90(52-72(2)3)114(209)163-61-107(204)171-100(132(227)177-83(32-19-22-44-146)124(219)190-111(75(8)9)136(231)184-91(53-73(4)5)127(222)175-84(34-24-46-159-141(151)152)121(216)174-85(35-25-47-160-142(153)154)122(217)185-94(139(234)235)55-78-57-157-71-167-78)69-238-239-70-101(172-108(205)62-165-116(211)95(64-195)170-106(203)60-162-113(208)87(38-39-103(148)200)181-135(230)110(74(6)7)191-126(221)89(41-51-237-12)179-120(215)82(31-18-21-43-145)180-134(229)102-37-27-49-193(102)138(233)79(147)63-194)133(228)182-92(54-77-28-15-14-16-29-77)115(210)164-58-104(201)168-80(33-23-45-158-140(149)150)118(213)173-81(30-17-20-42-144)119(214)178-88(40-50-236-11)123(218)183-93(56-109(206)207)128(223)176-86(125(220)192-112)36-26-48-161-143(155)156/h14-16,28-29,57,71-76,79-102,110-112,194-199H,13,17-27,30-56,58-70,144-147H2,1-12H3,(H2,148,200)(H,157,167)(H,162,208)(H,163,209)(H,164,210)(H,165,211)(H,166,212)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,205)(H,173,213)(H,174,216)(H,175,222)(H,176,223)(H,177,227)(H,178,214)(H,179,215)(H,180,229)(H,181,230)(H,182,228)(H,183,218)(H,184,231)(H,185,217)(H,186,224)(H,187,225)(H,188,226)(H,189,232)(H,190,219)(H,191,221)(H,192,220)(H,206,207)(H,234,235)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-/m0/s1","InChIKey":"HPNRHPKXQZSDFX-OAQDCNSJSA-N","Average Mass":3464.07,"Monoisotopic Mass":3461.73771}
{"CAS":"66791-77-3","Substance Name":"Liriodendrin","IUPAC Name":"4-{(1R,3aS,4R,6aS)-4-[4-(beta-D-Glucopyranosyloxy)-3,5-dimethoxyphenyl]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2,6-dimethoxyphenyl beta-D-glucopyranoside","Molecular Formula":"C34H46O18","SMILES":"COC1=CC(=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1","InChI":"InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1","InChIKey":"FFDULTAFAQRACT-NYYYOYJKSA-N","Average Mass":742.724,"Monoisotopic Mass":742.26842}
{"CAS":"51276-47-2","Substance Name":"Glufosinate","IUPAC Name":"2-Amino-4-[hydroxy(methyl)phosphoryl]butanoic acid","Molecular Formula":"C5H12NO4P","SMILES":"CP(O)(=O)CCC(N)C(O)=O","InChI":"InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)","InChIKey":"IAJOBQBIJHVGMQ-UHFFFAOYSA-N","Average Mass":181.128,"Monoisotopic Mass":181.0504}
{"CAS":"557-22-2","Substance Name":"1,2-Dithiolane","IUPAC Name":"1,2-Dithiolane","Molecular Formula":"C3H6S2","SMILES":"C1CSSC1","InChI":"InChI=1S/C3H6S2/c1-2-4-5-3-1/h1-3H2","InChIKey":"MUZIZEZCKKMZRT-UHFFFAOYSA-N","Average Mass":106.2,"Monoisotopic Mass":105.99109}
{"CAS":"169675-09-6","Substance Name":"1H-Indole-1-ethanamine, 6-chloro-5-fluoro-alpha-methyl-, (alphaS)-, (2E)-2-butenedioate","Molecular Formula":"C15H16ClFN2O4","SMILES":"OC(=O)\\C=C\\C(O)=O.C[C@H](N)CN1C=CC2=C1C=C(Cl)C(F)=C2","InChI":"InChI=1S/C11H12ClFN2.C4H4O4/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15;5-3(6)1-2-4(7)8/h2-5,7H,6,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-;/m0./s1","InChIKey":"CEPHEXXZGQBXGT-XZTIXWOLSA-N","Average Mass":342.75,"Monoisotopic Mass":342.07826}
{"CAS":"12046-54-7","Substance Name":"Strontium hexaboride","Molecular Formula":"B6Sr","SMILES":"[Sr]1B2B3B2B2B1B32","InChI":"InChI=1S/B6.Sr/c1-3-4(1)6-2-5(3)6;/q+2;-2","InChIKey":"SLJWUVDCYJZRON-UHFFFAOYSA-N","Average Mass":152.48,"Monoisotopic Mass":153.96144}
{"CAS":"1425-10-1","Substance Name":"Nandrolone acetate","IUPAC Name":"3-Oxoestr-4-en-17beta-yl acetate","Molecular Formula":"C20H28O3","SMILES":"[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"TTWYUPSVWLOIRF-XGXHKTLJSA-N","Average Mass":316.441,"Monoisotopic Mass":316.20385}
{"CAS":"34620-73-0","Substance Name":"Leuco-fisetinidin","IUPAC Name":"(2S,3R,4S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol","Molecular Formula":"C15H14O6","SMILES":"[H][C@]1(OC2=CC(O)=CC=C2[C@H](O)[C@H]1O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m0/s1","InChIKey":"OFZBQQUVMQGHDJ-ZNMIVQPWSA-N","Average Mass":290.271,"Monoisotopic Mass":290.07904}
{"CAS":"74-85-1","Substance Name":"Ethylene","IUPAC Name":"Ethene","Molecular Formula":"C2H4","SMILES":"C=C","InChI":"InChI=1S/C2H4/c1-2/h1-2H2","InChIKey":"VGGSQFUCUMXWEO-UHFFFAOYSA-N","Average Mass":28.054,"Monoisotopic Mass":28.0313}
{"CAS":"105-08-8","Substance Name":"1,4-Cyclohexanedimethanol","IUPAC Name":"(Cyclohexane-1,4-diyl)dimethanol","Molecular Formula":"C8H16O2","SMILES":"OCC1CCC(CO)CC1","InChI":"InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2","InChIKey":"YIMQCDZDWXUDCA-UHFFFAOYSA-N","Average Mass":144.214,"Monoisotopic Mass":144.11503}
{"CAS":"66-28-4","Substance Name":"Strophanthidin","IUPAC Name":"3beta,5,14-Trihydroxy-19-oxo-5beta-card-20(22)-enolide","Molecular Formula":"C23H32O6","SMILES":"[H][C@@]12CC[C@]3(O)C[C@@H](O)CC[C@]3(C=O)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1","InChI":"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1","InChIKey":"ODJLBQGVINUMMR-HZXDTFASSA-N","Average Mass":404.503,"Monoisotopic Mass":404.21989}
{"CAS":"13517-10-7","Substance Name":"Borane, triiodo-","IUPAC Name":"Triiodoborane","Molecular Formula":"BI3","SMILES":"IB(I)I","InChI":"InChI=1S/BI3/c2-1(3)4","InChIKey":"YMEKEHSRPZAOGO-UHFFFAOYSA-N","Average Mass":391.52,"Monoisotopic Mass":391.72272}
{"CAS":"13478-45-0","Substance Name":"Niobium bromide (NbBr5)","IUPAC Name":"Niobium(5+) pentabromide","Molecular Formula":"Br5Nb","SMILES":"Br[Nb](Br)(Br)(Br)Br","InChI":"InChI=1S/5BrH.Nb/h5*1H;/q;;;;;+5/p-5","InChIKey":"DSYRJFDOOSKABR-UHFFFAOYSA-I","Average Mass":492.426,"Monoisotopic Mass":487.49806}
{"CAS":"281-23-2","Substance Name":"Adamantane","IUPAC Name":"Adamantane","Molecular Formula":"C10H16","SMILES":"C1C2CC3CC1CC(C2)C3","InChI":"InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2","InChIKey":"ORILYTVJVMAKLC-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"79595-97-4","Substance Name":"Norbergenin","IUPAC Name":"(2S,3R,4R,4aS,10bR)-3,4,8,9,10-Pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydropyrano[3,2-c][2]benzopyran-6(2H)-one","Molecular Formula":"C13H14O9","SMILES":"OC[C@@H]1O[C@H]2[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C23)[C@H](O)[C@H]1O","InChI":"InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8-,10+,11+,12-/m0/s1","InChIKey":"GDYGAIKPBLFCKR-YWQRSDGBSA-N","Average Mass":314.246,"Monoisotopic Mass":314.06378}
{"CAS":"517-46-4","Substance Name":"Strictinin","IUPAC Name":"(11aR,13S,14R,15R,15aS)-2,3,4,5,6,7,14,15-Octahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-13-yl 3,4,5-trihydroxybenzoate","Molecular Formula":"C27H22O18","SMILES":"[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2","InChI":"InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1","InChIKey":"FYIJLTSMNXUNLT-CXQFPWCTSA-N","Average Mass":634.455,"Monoisotopic Mass":634.08061}
{"CAS":"78-90-0","Substance Name":"1,2-Diaminopropane","IUPAC Name":"Propane-1,2-diamine","Molecular Formula":"C3H10N2","SMILES":"CC(N)CN","InChI":"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","InChIKey":"AOHJOMMDDJHIJH-UHFFFAOYSA-N","Average Mass":74.127,"Monoisotopic Mass":74.0844}
{"CAS":"7705-07-9","Substance Name":"Titanium(III) chloride","IUPAC Name":"Titanium(3+) trichloride","Molecular Formula":"Cl3Ti","SMILES":"Cl[Ti](Cl)Cl","InChI":"InChI=1S/3ClH.Ti/h3*1H;/q;;;+3/p-3","InChIKey":"YONPGGFAJWQGJC-UHFFFAOYSA-K","Average Mass":154.22,"Monoisotopic Mass":152.8545}
{"CAS":"13775-16-1","Substance Name":"Uranium pentabromide","IUPAC Name":"Uranium(5+) pentabromide","Molecular Formula":"Br5U","SMILES":"Br[U](Br)(Br)(Br)Br","InChI":"InChI=1S/5BrH.U/h5*1H;/q;;;;;+5/p-5","InChIKey":"UAGSJUTVOXEWHQ-UHFFFAOYSA-I","Average Mass":637.549,"Monoisotopic Mass":632.64248}
{"CAS":"578008-41-0","Substance Name":"Resolvin D2","Molecular Formula":"C22H32O5","SMILES":"CC\\C=C/C[C@H](O)C(O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)C\\C=C/CCC(O)=O","InChI":"InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21?/m1/s1","InChIKey":"IKFAUGXNBOBQDM-IALHFOOXSA-N","Average Mass":376.493,"Monoisotopic Mass":376.22497}
{"CAS":"5431-44-7","Substance Name":"2,6-Diformylpyridine","IUPAC Name":"Pyridine-2,6-dicarbaldehyde","Molecular Formula":"C7H5NO2","SMILES":"O=CC1=CC=CC(C=O)=N1","InChI":"InChI=1S/C7H5NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-5H","InChIKey":"PMWXGSWIOOVHEQ-UHFFFAOYSA-N","Average Mass":135.122,"Monoisotopic Mass":135.03203}
{"CAS":"303-14-0","Substance Name":"N,N-Dimethyl-2-(10H-phenothiazin-10-yl)propan-1-amine","IUPAC Name":"N,N-Dimethyl-2-(10H-phenothiazin-10-yl)propan-1-amine","Molecular Formula":"C17H20N2S","SMILES":"CC(CN(C)C)N1C2=CC=CC=C2SC2=CC=CC=C12","InChI":"InChI=1/C17H20N2S/c1-13(12-18(2)3)19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3","InChIKey":"CGNHCKZJGQDWBG-UHFFFAOYSA-N","Average Mass":284.42,"Monoisotopic Mass":284.13472}
{"CAS":"66834-24-0","Substance Name":"Cianopramine","IUPAC Name":"5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepine-3-carbonitrile","Molecular Formula":"C20H23N3","SMILES":"CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(C=C2)C#N","InChI":"InChI=1S/C20H23N3/c1-22(2)12-5-13-23-19-7-4-3-6-17(19)10-11-18-9-8-16(15-21)14-20(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3","InChIKey":"LQXYCDLHSKICDY-UHFFFAOYSA-N","Average Mass":305.425,"Monoisotopic Mass":305.1892}
{"CAS":"462-60-2","Substance Name":"Glycine, N-(aminocarbonyl)-","IUPAC Name":"N-Carbamoylglycine","Molecular Formula":"C3H6N2O3","SMILES":"NC(=O)NCC(O)=O","InChI":"InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)","InChIKey":"KZVRXPPUJQRGFN-UHFFFAOYSA-N","Average Mass":118.092,"Monoisotopic Mass":118.03784}
{"CAS":"72060-05-0","Substance Name":"Conorfone","IUPAC Name":"17-(Cyclopropylmethyl)-8beta-ethyl-3-methoxy-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C23H29NO3","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(CC3CC3)[C@H](C4)[C@]1([H])[C@@H](CC)CC2=O","InChI":"InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16+,19-,22-,23-/m0/s1","InChIKey":"JMPUQJQXECRLKY-IKADHJCRSA-N","Average Mass":367.489,"Monoisotopic Mass":367.21474}
{"CAS":"7440-32-6","Substance Name":"Titanium","IUPAC Name":"Titaniumato","Molecular Formula":"Ti","SMILES":"[Ti]","InChI":"InChI=1S/Ti","InChIKey":"RTAQQCXQSZGOHL-UHFFFAOYSA-N","Average Mass":47.867,"Monoisotopic Mass":47.94794}
{"CAS":"584-08-7","Substance Name":"Potassium carbonate","IUPAC Name":"Dipotassium carbonate","Molecular Formula":"CK2O3","SMILES":"[K+].[K+].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2","InChIKey":"BWHMMNNQKKPAPP-UHFFFAOYSA-L","Average Mass":138.205,"Monoisotopic Mass":137.91216}
{"CAS":"192-65-4","Substance Name":"Dibenzo(a,e)pyrene","IUPAC Name":"Dibenzo[f,pqr]tetraphene","Molecular Formula":"C24H14","SMILES":"C1=CC2=CC3=C4C(C=CC5=C4C(=CC=C5)C4=C3C=CC=C4)=C2C=C1","InChI":"InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H","InChIKey":"KGHMWBNEMFNJFZ-UHFFFAOYSA-N","Average Mass":302.376,"Monoisotopic Mass":302.10955}
{"CAS":"87674-68-8","Substance Name":"Dimethenamid","IUPAC Name":"2-Chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide","Molecular Formula":"C12H18ClNO2S","SMILES":"COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C","InChI":"InChI=1/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3","InChIKey":"JLYFCTQDENRSOL-UHFFFAOYSA-N","Average Mass":275.79,"Monoisotopic Mass":275.07468}
{"CAS":"34445-07-3","Substance Name":"Silver(1+) fluoride--ammonia (1/1/2)","IUPAC Name":"Silver(1+) fluoride--ammonia (1/1/2)","Molecular Formula":"AgFH6N2","SMILES":"N.N.[F-].[Ag+]","InChI":"InChI=1S/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1","InChIKey":"FJKGRAZQBBWYLG-UHFFFAOYSA-M","Average Mass":160.929,"Monoisotopic Mass":159.95659}
{"CAS":"61-32-5","Substance Name":"Methicillin","IUPAC Name":"(2S,5R,6R)-6-(2,6-Dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C17H20N2O6S","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O","InChI":"InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1","InChIKey":"RJQXTJLFIWVMTO-TYNCELHUSA-N","Average Mass":380.42,"Monoisotopic Mass":380.10421}
{"CAS":"54340-58-8","Substance Name":"Meptazinol","IUPAC Name":"3-(3-Ethyl-1-methylazepan-3-yl)phenol","Molecular Formula":"C15H23NO","SMILES":"CCC1(CCCCN(C)C1)C1=CC(O)=CC=C1","InChI":"InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3","InChIKey":"JLICHNCFTLFZJN-UHFFFAOYSA-N","Average Mass":233.355,"Monoisotopic Mass":233.17796}
{"CAS":"1271-03-0","Substance Name":"Allyl (cyclopentadienyl)palladium(II)","IUPAC Name":"(eta~5~-Cyclopentadienylato)(eta~3~-prop-1-enato)palladium","Molecular Formula":"C8H10Pd","SMILES":"[H][C]12=[C]3([C-]4([H])[C]5([H])=[C]1([H])[Pd++]234512[C]([H])([C-]1([H])[H])=[C]2([H])[H])[H]","InChI":"InChI=1S/C5H5.C3H5.Pd/c1-2-4-5-3-1;1-3-2;/h1-5H;3H,1-2H2;/q2*-1;+2","InChIKey":"GMKVOFVVZAXJKV-UHFFFAOYSA-N","Average Mass":212.59,"Monoisotopic Mass":211.98173}
{"CAS":"100-65-2","Substance Name":"N-Phenylhydroxylamine","IUPAC Name":"N-Hydroxyaniline","Molecular Formula":"C6H7NO","SMILES":"ONC1=CC=CC=C1","InChI":"InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H","InChIKey":"CKRZKMFTZCFYGB-UHFFFAOYSA-N","Average Mass":109.128,"Monoisotopic Mass":109.05276}
{"CAS":"52-79-9","Substance Name":"5alpha-Dihydronorethisterone","IUPAC Name":"17-Hydroxy-5alpha,17alpha-19-norpregn-20-yn-3-one","Molecular Formula":"C20H28O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H]","InChI":"InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13,15-18,22H,4-12H2,2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"OMGILQMNIZWNOK-XDQPPUBWSA-N","Average Mass":300.442,"Monoisotopic Mass":300.20893}
{"CAS":"131984-89-9","Substance Name":"(3beta,16beta,20S)-20-[(2S,5R)-5-Hydroxy-1,5-dimethyl-2-piperidinyl]pregn-5-ene-3,16-diol","IUPAC Name":"(20S)-20-[(2R,5S)-5-Hydroxy-1,5-dimethylpiperidin-2-yl]pregn-5-ene-3beta,16beta-diol","Molecular Formula":"C28H47NO3","SMILES":"[H][C@]1([C@H](C)[C@@]2([H])CC[C@](C)(O)CN2C)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C28H47NO3/c1-17(23-10-11-26(2,32)16-29(23)5)25-24(31)15-22-20-7-6-18-14-19(30)8-12-27(18,3)21(20)9-13-28(22,25)4/h6,17,19-25,30-32H,7-16H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,25+,26+,27+,28+/m1/s1","InChIKey":"JTBAWWCDNDKCDH-HXVGSJFWSA-N","Average Mass":445.688,"Monoisotopic Mass":445.35559}
{"CAS":"4098-40-2","Substance Name":"Mitragynine","Molecular Formula":"C23H30N2O4","SMILES":"[H][C@@]12C[C@@H]([C@H](CC)CN1CCC1=C2NC2=C1C(OC)=CC=C2)C(=C/OC)\\C(=O)OC","InChI":"InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1","InChIKey":"LELBFTMXCIIKKX-QVRQZEMUSA-N","Average Mass":398.503,"Monoisotopic Mass":398.22056}
{"CAS":"111-29-5","Substance Name":"1,5-Pentanediol","IUPAC Name":"Pentane-1,5-diol","Molecular Formula":"C5H12O2","SMILES":"OCCCCCO","InChI":"InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2","InChIKey":"ALQSHHUCVQOPAS-UHFFFAOYSA-N","Average Mass":104.149,"Monoisotopic Mass":104.08373}
{"CAS":"10098-97-2","Substance Name":"Strontium-90","IUPAC Name":"(~90~Sr)Strontium","Molecular Formula":"[90Sr]","SMILES":"[90Sr]","InChI":"InChI=1S/Sr.2H/i1+2;;","InChIKey":"KJNGJIPPQOFCSK-AEAMRFAVSA-N","Average Mass":89.90774,"Monoisotopic Mass":89.90774}
{"CAS":"14383-50-7","Substance Name":"Sulfurothioate","IUPAC Name":"Sulfurothioate","Molecular Formula":"O3S2","SMILES":"[O-]S([O-])(=O)=S","InChI":"InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2","InChIKey":"DHCDFWKWKRSZHF-UHFFFAOYSA-L","Average Mass":112.12,"Monoisotopic Mass":111.92998}
{"CAS":"66280-26-0","Substance Name":"Pregomisin","Molecular Formula":"C22H30O6","SMILES":"COC1=C(OC)C(O)=CC(C[C@H](C)[C@H](C)CC2=CC(OC)=C(OC)C(O)=C2)=C1","InChI":"InChI=1/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+","InChIKey":"RLRKIWSBYUZHIJ-OKILXGFUNA-N","Average Mass":390.476,"Monoisotopic Mass":390.20424}
{"CAS":"1531600-36-8","Substance Name":"Caramboxin","Molecular Formula":"C11H13NO6","SMILES":"COC1=CC(O)=C(C(O)=O)C(C[C@H](N)C(O)=O)=C1","InChI":"InChI=1S/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1","InChIKey":"DYJIDGJHOLTGBO-ZETCQYMHSA-N","Average Mass":255.226,"Monoisotopic Mass":255.07429}
{"CAS":"540-72-7","Substance Name":"Sodium thiocyanate","IUPAC Name":"Sodium thiocyanate","Molecular Formula":"CNNaS","SMILES":"[Na+].[S-]C#N","InChI":"InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1","InChIKey":"VGTPCRGMBIAPIM-UHFFFAOYSA-M","Average Mass":81.07,"Monoisotopic Mass":80.96491}
{"CAS":"NOCAS_1030367","Substance Name":"1-{7-[(Dimethylamino)methyl]-4-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}cyclohexanol","Molecular Formula":"C18H27NO2","SMILES":"COC1=CC=C2CC(CN(C)C)(C2=C1)C1(O)CCCCC1","InChI":"InChI=1/C18H27NO2/c1-19(2)13-17(18(20)9-5-4-6-10-18)12-14-7-8-15(21-3)11-16(14)17/h7-8,11,20H,4-6,9-10,12-13H2,1-3H3","InChIKey":"UBIQMAFTTDZGEX-UHFFFAOYNA-N","Average Mass":289.419,"Monoisotopic Mass":289.20418}
{"CAS":"7440-07-5","Substance Name":"Plutonium","IUPAC Name":"Plutonium","Molecular Formula":"Pu","SMILES":"[Pu]","InChI":"InChI=1S/Pu","InChIKey":"OYEHPCDNVJXUIW-UHFFFAOYSA-N","Average Mass":244,"Monoisotopic Mass":244}
{"CAS":"109-72-8","Substance Name":"Lithium, butyl-","IUPAC Name":"Butyllithium","Molecular Formula":"C4H9Li","SMILES":"[Li]CCCC","InChI":"InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;","InChIKey":"MZRVEZGGRBJDDB-UHFFFAOYSA-N","Average Mass":64.06,"Monoisotopic Mass":64.08643}
{"CAS":"140844-23-1","Substance Name":"Azaprocin","IUPAC Name":"1-{(1R,5R)-3-[(2E)-3-Phenylprop-2-en-1-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}propan-1-one","Molecular Formula":"C18H24N2O","SMILES":"CCC(=O)N1[C@@H]2CC[C@@H]1CN(C\\C=C\\C1=CC=CC=C1)C2","InChI":"InChI=1S/C18H24N2O/c1-2-18(21)20-16-10-11-17(20)14-19(13-16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,2,10-14H2,1H3/b9-6+/t16-,17-/m1/s1","InChIKey":"RKNSPEOBXHFNTD-QOCAVEGASA-N","Average Mass":284.403,"Monoisotopic Mass":284.18886}
{"CAS":"28408-65-3","Substance Name":"Poly(N-vinylacetamide)","Molecular Formula":"(C4H7NO)n","SMILES":"CC(=O)NC=C |lp:2:2,3:1,Sg:n:5,4,3,0,2,1::ht|","InChI":"InChI=1S/C4H7NO/c1-3-5-4(2)6/h3H,1H2,2H3,(H,5,6)"}
{"CAS":"873378-86-0","Substance Name":"2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid","IUPAC Name":"2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid","Molecular Formula":"C20H24O4","SMILES":"CC(C=CC=C(C)C(O)=O)=CC=CC=C(C)C=CC=C(C)C(O)=O","InChI":"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)","InChIKey":"PANKHBYNKQNAHN-UHFFFAOYSA-N","Average Mass":328.408,"Monoisotopic Mass":328.16746}
{"CAS":"467-13-0","Substance Name":"Codeinone","IUPAC Name":"3-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6-one","Molecular Formula":"C18H19NO3","SMILES":"[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5([H])C=CC2=O)=CC=C3OC","InChI":"InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1","InChIKey":"XYYVYLMBEZUESM-CMKMFDCUSA-N","Average Mass":297.354,"Monoisotopic Mass":297.13649}
{"CAS":"14285-68-8","Substance Name":"Decacarbonyldirhenium","IUPAC Name":"Decakis[(methylidyne-kappaC)oxidanium]dirhenium(10+)(Re-Re)","Molecular Formula":"C10H10O10Re2","SMILES":"[Re][Re].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+]","InChI":"InChI=1S/10CHO.2Re/c10*1-2;;/h10*1H;;/q10*+1;;","InChIKey":"BAUMPTJITUTFKC-UHFFFAOYSA-N","Average Mass":662.589,"Monoisotopic Mass":663.93341}
{"CAS":"98-83-9","Substance Name":"alpha-Methylstyrene","IUPAC Name":"(Prop-1-en-2-yl)benzene","Molecular Formula":"C9H10","SMILES":"CC(=C)C1=CC=CC=C1","InChI":"InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3","InChIKey":"XYLMUPLGERFSHI-UHFFFAOYSA-N","Average Mass":118.179,"Monoisotopic Mass":118.07825}
{"CAS":"143393-27-5","Substance Name":"1-(((2S,4S)-4-(((p-Aminophenyl)thio)methyl)-2-(p-chlorophenethyl)-1,3-dioxolan-2-yl)methyl)imidazole","Molecular Formula":"C22H24ClN3O2S","SMILES":"NC1=CC=C(SC[C@@H]2CO[C@](CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1","InChI":"InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1","InChIKey":"VYNIUBZKEWJOJP-UNMCSNQZSA-N","Average Mass":429.96,"Monoisotopic Mass":429.12778}
{"CAS":"145-15-3","Substance Name":"20β-Hydroxyprogesterone","IUPAC Name":"(20R)-20-Hydroxypregn-4-en-3-one","Molecular Formula":"C21H32O2","SMILES":"C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1","InChIKey":"RWBRUCCWZPSBFC-SJOKZOANSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"31570-04-4","Substance Name":"Tris(2,4-di-tert-butylphenyl) phosphite","IUPAC Name":"Tris(2,4-di-tert-butylphenyl) phosphite","Molecular Formula":"C42H63O3P","SMILES":"CC(C)(C)C1=CC(=C(OP(OC2=CC=C(C=C2C(C)(C)C)C(C)(C)C)OC2=CC=C(C=C2C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C","InChI":"InChI=1S/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3","InChIKey":"JKIJEFPNVSHHEI-UHFFFAOYSA-N","Average Mass":646.937,"Monoisotopic Mass":646.45148}
{"CAS":"17560-51-9","Substance Name":"Metolazone","IUPAC Name":"7-Chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide","Molecular Formula":"C16H16ClN3O3S","SMILES":"CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O","InChI":"InChI=1/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)","InChIKey":"AQCHWTWZEMGIFD-UHFFFAOYSA-N","Average Mass":365.83,"Monoisotopic Mass":365.06009}
{"CAS":"13825-81-5","Substance Name":"Peroxydiphosphoric acid","Molecular Formula":"H4O8P2","SMILES":"OP(O)(=O)OOP(O)(O)=O","InChI":"InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)","InChIKey":"NUGJFLYPGQISPX-UHFFFAOYSA-N","Average Mass":193.972,"Monoisotopic Mass":193.93814}
{"CAS":"13410-15-6","Substance Name":"6-Methoxymellein","IUPAC Name":"(3R)-8-Hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one","Molecular Formula":"C11H12O4","SMILES":"[H][C@@]1(C)CC2=CC(OC)=CC(O)=C2C(=O)O1","InChI":"InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1","InChIKey":"AIFNAMVERSBWPS-ZCFIWIBFSA-N","Average Mass":208.213,"Monoisotopic Mass":208.07356}
{"CAS":"80-09-1","Substance Name":"4,4'-Sulfonyldiphenol","IUPAC Name":"4,4'-Sulfonyldiphenol","Molecular Formula":"C12H10O4S","SMILES":"OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H","InChIKey":"VPWNQTHUCYMVMZ-UHFFFAOYSA-N","Average Mass":250.27,"Monoisotopic Mass":250.02998}
{"CAS":"3031-95-6","Substance Name":"SAICAR","IUPAC Name":"N-[5-Amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carbonyl]-L-aspartic acid","Molecular Formula":"C13H19N4O12P","SMILES":"NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O","InChI":"InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1","InChIKey":"NAQGHJTUZRHGAC-ZZZDFHIKSA-N","Average Mass":454.285,"Monoisotopic Mass":454.07371}
{"CAS":"115-25-3","Substance Name":"Octafluorocyclobutane","IUPAC Name":"Octafluorocyclobutane","Molecular Formula":"C4F8","SMILES":"FC1(F)C(F)(F)C(F)(F)C1(F)F","InChI":"InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10","InChIKey":"BCCOBQSFUDVTJQ-UHFFFAOYSA-N","Average Mass":200.031,"Monoisotopic Mass":199.98722}
{"CAS":"1271-54-1","Substance Name":"Chromium, bis(benzene)- (8CI)","IUPAC Name":"Benzene--chromium (2/1)","Molecular Formula":"C12H12Cr","SMILES":"[Cr].C1=CC=CC=C1.C1=CC=CC=C1","InChI":"InChI=1S/2C6H6.Cr/c2*1-2-4-6-5-3-1;/h2*1-6H;","InChIKey":"HVURSIGIEONDKB-UHFFFAOYSA-N","Average Mass":208.224,"Monoisotopic Mass":208.03441}
{"CAS":"75-11-6","Substance Name":"Methylene iodide","IUPAC Name":"Diiodomethane","Molecular Formula":"CH2I2","SMILES":"ICI","InChI":"InChI=1S/CH2I2/c2-1-3/h1H2","InChIKey":"NZZFYRREKKOMAT-UHFFFAOYSA-N","Average Mass":267.836,"Monoisotopic Mass":267.82459}
{"CAS":"33485-98-2","Substance Name":"Iron(II) hydride","Molecular Formula":"FeH2","SMILES":"[H-].[H-].[Fe++]","InChI":"InChI=1S/Fe.2H/q+2;2*-1","InChIKey":"WOLJXCQVKGMPOQ-UHFFFAOYSA-N","Average Mass":57.861,"Monoisotopic Mass":57.95059}
{"CAS":"466-75-1","Substance Name":"Haemanthamine","IUPAC Name":"(5S,11R)-3beta-Methoxy-13beta,19alpha-1,2-didehydrocrinan-11-ol","Molecular Formula":"C17H19NO4","SMILES":"[H][C@]12C[C@H](OC)C=C[C@@]11[C@@H](O)CN2CC2=CC3=C(OCO3)C=C12","InChI":"InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1","InChIKey":"YGPRSGKVLATIHT-HSHDSVGOSA-N","Average Mass":301.342,"Monoisotopic Mass":301.13141}
{"CAS":"923-34-2","Substance Name":"Indium, triethyl-","IUPAC Name":"Triethylindigane","Molecular Formula":"C6H15In","SMILES":"CC[In](CC)CC","InChI":"InChI=1S/3C2H5.In/c3*1-2;/h3*1H2,2H3;","InChIKey":"OTRPZROOJRIMKW-UHFFFAOYSA-N","Average Mass":202.004,"Monoisotopic Mass":202.02125}
{"CAS":"57-06-7","Substance Name":"Allyl isothiocyanate","IUPAC Name":"3-Isothiocyanatoprop-1-ene","Molecular Formula":"C4H5NS","SMILES":"C=CCN=C=S","InChI":"InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2","InChIKey":"ZOJBYZNEUISWFT-UHFFFAOYSA-N","Average Mass":99.15,"Monoisotopic Mass":99.01427}
{"CAS":"88-06-2","Substance Name":"2,4,6-Trichlorophenol","IUPAC Name":"2,4,6-Trichlorophenol","Molecular Formula":"C6H3Cl3O","SMILES":"OC1=C(Cl)C=C(Cl)C=C1Cl","InChI":"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H","InChIKey":"LINPIYWFGCPVIE-UHFFFAOYSA-N","Average Mass":197.44,"Monoisotopic Mass":195.92495}
{"CAS":"6197-30-4","Substance Name":"2-Ethylhexyl-2-cyano-3,3-diphenylacrylate","IUPAC Name":"2-Ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate","Molecular Formula":"C24H27NO2","SMILES":"CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3","InChIKey":"FMJSMJQBSVNSBF-UHFFFAOYSA-N","Average Mass":361.485,"Monoisotopic Mass":361.20418}
{"CAS":"50851-57-5","Substance Name":"Poly(styrenesulfonate)"}
{"CAS":"23980-14-5","Substance Name":"Ethyl 7-chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate","IUPAC Name":"Ethyl 7-chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate","Molecular Formula":"C18H14Cl2N2O3","SMILES":"CCOC(=O)C1N=C(C2=CC=CC=C2Cl)C2=CC(Cl)=CC=C2NC1=O","InChI":"InChI=1S/C18H14Cl2N2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)","InChIKey":"XFVPZJMXRNBHLQ-UHFFFAOYSA-N","Average Mass":377.22,"Monoisotopic Mass":376.03815}
{"CAS":"865854-05-3","Substance Name":"Tideglusib","IUPAC Name":"4-Benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione","Molecular Formula":"C19H14N2O2S","SMILES":"O=C1SN(C(=O)N1CC1=CC=CC=C1)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2","InChIKey":"PMJIHLSCWIDGMD-UHFFFAOYSA-N","Average Mass":334.39,"Monoisotopic Mass":334.0776}
{"CAS":"7101-51-1","Substance Name":"Melevodopa","IUPAC Name":"Methyl 3-hydroxy-L-tyrosinate","Molecular Formula":"C10H13NO4","SMILES":"COC(=O)[C@@H](N)CC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1","InChIKey":"XBBDACCLCFWBSI-ZETCQYMHSA-N","Average Mass":211.217,"Monoisotopic Mass":211.08446}
{"CAS":"1293281-49-8","Substance Name":"Seltorexant","Molecular Formula":"C21H22FN7O","SMILES":"CC1=CC(C)=NC(=N1)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)C1=C(F)C=CC=C1N1N=CC=N1","InChI":"InChI=1/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+","InChIKey":"SQOCEMCKYDVLMM-IYBDPMFKNA-N","Average Mass":407.453,"Monoisotopic Mass":407.18699}
{"CAS":"2905-86-4","Substance Name":"Beta-Ureidoisobutyric acid","IUPAC Name":"3-(Carbamoylamino)-2-methylpropanoic acid","Molecular Formula":"C5H10N2O3","SMILES":"CC(CNC(N)=O)C(O)=O","InChI":"InChI=1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)","InChIKey":"PHENTZNALBMCQD-UHFFFAOYSA-N","Average Mass":146.146,"Monoisotopic Mass":146.06914}
{"CAS":"259536-16-8","Substance Name":"Amurensin A","Molecular Formula":"C28H24O7","SMILES":"O[C@@H]([C@H](\\C(=C\\C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1","InChI":"InChI=1/C28H24O7/c29-20-5-1-16(2-6-20)9-26(18-10-22(31)14-23(32)11-18)27(19-12-24(33)15-25(34)13-19)28(35)17-3-7-21(30)8-4-17/h1-15,27-35H/b26-9+/t27-,28+/s2","InChIKey":"GCORPFHXPBERCR-ZSIZKOIXNA-N","Average Mass":472.493,"Monoisotopic Mass":472.1522}
{"CAS":"301353-96-8","Substance Name":"1-Anilino-3-(3,6-dibromo-9H-carbazol-9-yl)-2-propanol","IUPAC Name":"1-Anilino-3-(3,6-dibromo-9H-carbazol-9-yl)propan-2-ol","Molecular Formula":"C21H18Br2N2O","SMILES":"OC(CNC1=CC=CC=C1)CN1C2=C(C=C(Br)C=C2)C2=C1C=CC(Br)=C2","InChI":"InChI=1/C21H18Br2N2O/c22-14-6-8-20-18(10-14)19-11-15(23)7-9-21(19)25(20)13-17(26)12-24-16-4-2-1-3-5-16/h1-11,17,24,26H,12-13H2","InChIKey":"FZHHRERIIVOATI-UHFFFAOYSA-N","Average Mass":474.196,"Monoisotopic Mass":471.97859}
{"CAS":"51934-13-5","Substance Name":"(+)-Tortuosamine","Molecular Formula":"C20H26N2O2","SMILES":"CNCC[C@@]1(CCC2=C(C1)C=CC=N2)C1=CC(OC)=C(OC)C=C1","InChI":"InChI=1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/t20-/m1/s1","InChIKey":"QFRVOGLOHJOHAY-HXUWFJFHSA-N","Average Mass":326.44,"Monoisotopic Mass":326.19943}
{"CAS":"76-23-3","Substance Name":"Tetrabarbital","IUPAC Name":"5-Ethyl-5-(hexan-3-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C12H20N2O3","SMILES":"CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O","InChI":"InChI=1/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)","InChIKey":"ZLUNGGZJSQDFPH-UHFFFAOYSA-N","Average Mass":240.303,"Monoisotopic Mass":240.14739}
{"CAS":"NOCAS_859795","Substance Name":"1‐[(1E)‐2‐(2,4‐Dimethylphenyl)diazen‐1‐ yl]naphthalen‐2‐ol","IUPAC Name":"1-[(E)-(2,4-Dimethylphenyl)diazenyl]naphthalen-2-ol","Molecular Formula":"C18H16N2O","SMILES":"CC1=CC=C(\\N=N\\C2=C(O)C=CC3=CC=CC=C23)C(C)=C1","InChI":"InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+","InChIKey":"JBTHDAVBDKKSRW-FMQUCBEESA-N","Average Mass":276.339,"Monoisotopic Mass":276.12626}
{"CAS":"1034148-04-3","Substance Name":"AZD-5423","IUPAC Name":"2,2,2-Trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl]acetamide","Molecular Formula":"C25H21F4N3O3","SMILES":"COC1=CC=CC(=C1)[C@@H](OC1=CC2=C(C=C1)N(N=C2)C1=CC=C(F)C=C1)[C@H](C)NC(=O)C(F)(F)F","InChI":"InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1","InChIKey":"FCNQMDSJHADDFT-WNSKOXEYSA-N","Average Mass":487.455,"Monoisotopic Mass":487.1519}
{"CAS":"17633-68-0","Substance Name":"Di-mu-bromooctabromodiniobium","Molecular Formula":"Br10Nb2","SMILES":"[Br-].[Br-].Br[Nb+5](Br)(Br)Br.Br[Nb+5](Br)(Br)Br","InChI":"InChI=1S/10BrH.2Nb/h10*1H;;/q;;;;;;;;;;2*+9/p-10","InChIKey":"MEVYYJMNMLFQHQ-UHFFFAOYSA-D","Average Mass":984.848,"Monoisotopic Mass":974.99173}
{"CAS":"31110-56-2","Substance Name":"Coproporphyrinogen I","IUPAC Name":"3,3',3'',3'''-(3,8,13,18-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoic acid","Molecular Formula":"C36H44N4O8","SMILES":"CC1=C2CC3=C(CCC(O)=O)C(C)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3","InChI":"InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)","InChIKey":"WIUGGJKHYQIGNH-UHFFFAOYSA-N","Average Mass":660.768,"Monoisotopic Mass":660.31591}
{"CAS":"155651-56-2","Substance Name":"FCE 28260","IUPAC Name":"(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Dimethyl-2-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide","Molecular Formula":"C28H35F3N2O2","SMILES":"[H][C@@]12CC[C@H](C(=O)NC(C)(C3=CC=CC=C3)C(F)(F)F)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C","InChI":"InChI=1S/C28H35F3N2O2/c1-25-15-13-20-18(9-12-22-26(20,2)16-14-23(34)32-22)19(25)10-11-21(25)24(35)33-27(3,28(29,30)31)17-7-5-4-6-8-17/h4-8,14,16,18-22H,9-13,15H2,1-3H3,(H,32,34)(H,33,35)/t18-,19-,20-,21+,22+,25-,26+,27?/m0/s1","InChIKey":"FAIZUAWLKOHMOP-ZOIXLQFFSA-N","Average Mass":488.595,"Monoisotopic Mass":488.26506}
{"CAS":"137767-55-6","Substance Name":"(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol","Molecular Formula":"C14H18O3","SMILES":"CC(C)(C)C(O)\\C=C\\C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+","InChIKey":"IBLNKMRFIPWSOY-FNORWQNLSA-N","Average Mass":234.295,"Monoisotopic Mass":234.12559}
{"CAS":"757183-18-9","Substance Name":"1-(4-Chlorophenyl)-4-(4-cyclopentyl-1-piperazinyl)-1,4-butanedione","IUPAC Name":"1-(4-Chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione","Molecular Formula":"C19H25ClN2O2","SMILES":"ClC1=CC=C(C=C1)C(=O)CCC(=O)N1CCN(CC1)C1CCCC1","InChI":"InChI=1S/C19H25ClN2O2/c20-16-7-5-15(6-8-16)18(23)9-10-19(24)22-13-11-21(12-14-22)17-3-1-2-4-17/h5-8,17H,1-4,9-14H2","InChIKey":"VPARRMQGLNFBBR-UHFFFAOYSA-N","Average Mass":348.87,"Monoisotopic Mass":348.16046}
{"CAS":"910616-29-4","Substance Name":"Orthofluorofentanyl","Molecular Formula":"C22H27FN2O","SMILES":"CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=C(F)C=CC=C1","InChI":"InChI=1S/C22H27FN2O/c1-2-22(26)25(21-11-7-6-10-20(21)23)19-13-16-24(17-14-19)15-12-18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3","InChIKey":"BKUWDIVZCJNXRA-UHFFFAOYSA-N","Average Mass":354.469,"Monoisotopic Mass":354.21074}
{"CAS":"167114-89-8","Substance Name":"Arisugacin A","Molecular Formula":"C28H32O8","SMILES":"COC1=CC=C(C=C1OC)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]34C)O2)C(=O)O1","InChI":"InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1","InChIKey":"MIHBCQWIBJDVPX-JUDWXZBOSA-N","Average Mass":496.556,"Monoisotopic Mass":496.20972}
{"CAS":"477-90-7","Substance Name":"Bergenin","IUPAC Name":"(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c][2]benzopyran-6(2H)-one","Molecular Formula":"C14H16O9","SMILES":"COC1=C(O)C2=C(C=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]21","InChI":"InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1","InChIKey":"YWJXCIXBAKGUKZ-HJJNZUOJSA-N","Average Mass":328.273,"Monoisotopic Mass":328.07943}
{"CAS":"5786-21-0","Substance Name":"Clozapine","IUPAC Name":"8-Chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine","Molecular Formula":"C18H19ClN4","SMILES":"CN1CCN(CC1)C1=NC2=C(NC3=C1C=CC=C3)C=CC(Cl)=C2","InChI":"InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3","InChIKey":"QZUDBNBUXVUHMW-UHFFFAOYSA-N","Average Mass":326.83,"Monoisotopic Mass":326.12982}
{"CAS":"NOCAS_23984","Substance Name":"Coke oven emissions"}
{"CAS":"9004-07-3","Substance Name":"Chymotrypsin"}
{"CAS":"6662-83-5","Substance Name":"Kopsanone","IUPAC Name":"Kopsan-22-one","Molecular Formula":"C20H22N2O","SMILES":"[H]C12CC34CCCN5CC(C1=O)C1(C35)C3=CC=CC=C3NC21CC4","InChI":"InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2","InChIKey":"RFDVSXYPLPEIGZ-UHFFFAOYSA-N","Average Mass":306.409,"Monoisotopic Mass":306.17321}
{"CAS":"86-01-1","Substance Name":"Guanosine triphosphate","IUPAC Name":"Guanosine 5'-(tetrahydrogen triphosphate)","Molecular Formula":"C10H16N5O14P3","SMILES":"[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC2=C1NC(N)=NC2=O","InChI":"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","InChIKey":"XKMLYUALXHKNFT-UUOKFMHZSA-N","Average Mass":523.18,"Monoisotopic Mass":522.99066}
{"CAS":"21730-16-5","Substance Name":"Metapramine","IUPAC Name":"N,5-Dimethyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-amine","Molecular Formula":"C16H18N2","SMILES":"CNC1CC2=CC=CC=C2N(C)C2=CC=CC=C12","InChI":"InChI=1/C16H18N2/c1-17-14-11-12-7-3-5-9-15(12)18(2)16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3","InChIKey":"YXVZOBVWVRFPTE-UHFFFAOYSA-N","Average Mass":238.334,"Monoisotopic Mass":238.147}
{"CAS":"10101-53-8","Substance Name":"Chromium sulfate (Cr2(SO4)3)","IUPAC Name":"Chromium(3+) sulfate (2/3)","Molecular Formula":"Cr2O12S3","SMILES":"[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Cr.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6","InChIKey":"GRWVQDDAKZFPFI-UHFFFAOYSA-H","Average Mass":392.16,"Monoisotopic Mass":391.7362}
{"CAS":"4362-13-4","Substance Name":"1,2-Dioxolane","IUPAC Name":"1,2-Dioxolane","Molecular Formula":"C3H6O2","SMILES":"C1COOC1","InChI":"InChI=1S/C3H6O2/c1-2-4-5-3-1/h1-3H2","InChIKey":"SNQXJPARXFUULZ-UHFFFAOYSA-N","Average Mass":74.079,"Monoisotopic Mass":74.03678}
{"CAS":"127-31-1","Substance Name":"Fludrocortisone","IUPAC Name":"9-Fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H29FO5","SMILES":"C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","InChI":"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1","InChIKey":"AAXVEMMRQDVLJB-BULBTXNYSA-N","Average Mass":380.456,"Monoisotopic Mass":380.1999}
{"CAS":"76-83-5","Substance Name":"Trityl chloride","IUPAC Name":"1,1',1''-(Chloromethanetriyl)tribenzene","Molecular Formula":"C19H15Cl","SMILES":"ClC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H15Cl/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"JBWKIWSBJXDJDT-UHFFFAOYSA-N","Average Mass":278.78,"Monoisotopic Mass":278.08623}
{"CAS":"600-15-7","Substance Name":"DL-2-Hydroxybutyric acid","IUPAC Name":"2-Hydroxybutanoic acid","Molecular Formula":"C4H8O3","SMILES":"CCC(O)C(O)=O","InChI":"InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)","InChIKey":"AFENDNXGAFYKQO-UHFFFAOYSA-N","Average Mass":104.105,"Monoisotopic Mass":104.04734}
{"CAS":"122-88-3","Substance Name":"4-Chlorophenoxyacetic acid","IUPAC Name":"(4-Chlorophenoxy)acetic acid","Molecular Formula":"C8H7ClO3","SMILES":"OC(=O)COC1=CC=C(Cl)C=C1","InChI":"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","InChIKey":"SODPIMGUZLOIPE-UHFFFAOYSA-N","Average Mass":186.59,"Monoisotopic Mass":186.00837}
{"CAS":"54350-48-0","Substance Name":"Etretinate","IUPAC Name":"Ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate","Molecular Formula":"C23H30O3","SMILES":"CCOC(=O)\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)C(C)=C(OC)C=C1C","InChI":"InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+","InChIKey":"HQMNCQVAMBCHCO-DJRRULDNSA-N","Average Mass":354.49,"Monoisotopic Mass":354.21949}
{"CAS":"NOCAS_1031415","Substance Name":"Taxillusin","Molecular Formula":"C28H26O16","SMILES":"O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H]1O","InChI":"InChI=1S/C28H26O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-26,28-36,38-39H,8H2/t18-,21-,23+,24-,25-,26+,28+/m1/s1","InChIKey":"XUJNKPZDIVKHBE-GKOVUGPKSA-N","Average Mass":618.5,"Monoisotopic Mass":618.12208}
{"CAS":"62574-04-3","Substance Name":"3,4′-Dihydroxystilbene","IUPAC Name":"3-[2-(4-Hydroxyphenyl)ethenyl]phenol","Molecular Formula":"C14H12O2","SMILES":"OC1=CC=C(C=CC2=CC(O)=CC=C2)C=C1","InChI":"InChI=1S/C14H12O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10,15-16H","InChIKey":"UFGKEFGYNRJIGO-UHFFFAOYSA-N","Average Mass":212.248,"Monoisotopic Mass":212.08373}
{"CAS":"25052-55-5","Substance Name":"Chloryl","Molecular Formula":"ClO2","SMILES":"O=[Cl+]=O","InChI":"InChI=1S/ClO2/c2-1-3/q+1","InChIKey":"UVQYMEMTCMFUIN-UHFFFAOYSA-N","Average Mass":67.45,"Monoisotopic Mass":66.95813}
{"CAS":"NOCAS_1028787","Substance Name":"2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxychromenium","Molecular Formula":"C15H11O6","SMILES":"OC1=CC(O)=C2C=CC(=[O+]C2=C1O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)13-4-2-8-10(17)6-12(19)14(20)15(8)21-13/h1-6H,(H4-,16,17,18,19,20)/p+1","InChIKey":"USQSSTLNPXPPHA-UHFFFAOYSA-O","Average Mass":287.246,"Monoisotopic Mass":287.05501}
{"CAS":"933-67-5","Substance Name":"7-Methylindole","IUPAC Name":"7-Methyl-1H-indole","Molecular Formula":"C9H9N","SMILES":"CC1=C2NC=CC2=CC=C1","InChI":"InChI=1S/C9H9N/c1-7-3-2-4-8-5-6-10-9(7)8/h2-6,10H,1H3","InChIKey":"KGWPHCDTOLQQEP-UHFFFAOYSA-N","Average Mass":131.178,"Monoisotopic Mass":131.0735}
{"CAS":"114432-13-2","Substance Name":"Fantofarone","IUPAC Name":"N-[2-(3,4-Dimethoxyphenyl)ethyl]-N-methyl-3-{4-[2-(propan-2-yl)indolizine-1-sulfonyl]phenoxy}propan-1-amine","Molecular Formula":"C31H38N2O5S","SMILES":"COC1=C(OC)C=C(CCN(C)CCCOC2=CC=C(C=C2)S(=O)(=O)C2=C3C=CC=CN3C=C2C(C)C)C=C1","InChI":"InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-9-28(33)31(27)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3","InChIKey":"ITAMRBIZWGDOHW-UHFFFAOYSA-N","Average Mass":550.71,"Monoisotopic Mass":550.25014}
{"CAS":"26620-71-3","Substance Name":"Aristolochene","IUPAC Name":"(4R,4aS,6R)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene","Molecular Formula":"C15H24","SMILES":"C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C","InChI":"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1","InChIKey":"YONHOSLUBQJXPR-NFAWXSAZSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"1834-30-6","Substance Name":"Iron(III) acetate","IUPAC Name":"Iron(3+) triacetate","Molecular Formula":"C6H9FeO6","SMILES":"[Fe+3].CC([O-])=O.CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/3C2H4O2.Fe/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3","InChIKey":"PVFSDGKDKFSOTB-UHFFFAOYSA-K","Average Mass":232.977,"Monoisotopic Mass":232.97485}
{"CAS":"13465-10-6","Substance Name":"Indium chloride (InCl)","Molecular Formula":"ClIn","SMILES":"[Cl-].[In+]","InChI":"InChI=1S/ClH.In/h1H;/q;+1/p-1","InChIKey":"APHGZSBLRQFRCA-UHFFFAOYSA-M","Average Mass":150.27,"Monoisotopic Mass":149.87273}
{"CAS":"26539-01-5","Substance Name":"3,5-Dihydroxyphenylpropionic acid","IUPAC Name":"3-(3,5-Dihydroxyphenyl)propanoic acid","Molecular Formula":"C9H10O4","SMILES":"OC(=O)CCC1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)","InChIKey":"ITPFIKQWNDGDLG-UHFFFAOYSA-N","Average Mass":182.175,"Monoisotopic Mass":182.05791}
{"CAS":"42408-79-7","Substance Name":"Pirandamine","IUPAC Name":"N,N-Dimethyl-2-(1-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-1-yl)ethan-1-amine","Molecular Formula":"C17H23NO","SMILES":"CN(C)CCC1(C)OCCC2=C1CC1=CC=CC=C21","InChI":"InChI=1/C17H23NO/c1-17(9-10-18(2)3)16-12-13-6-4-5-7-14(13)15(16)8-11-19-17/h4-7H,8-12H2,1-3H3","InChIKey":"AMJPIGOYWBNJLP-UHFFFAOYSA-N","Average Mass":257.377,"Monoisotopic Mass":257.17796}
{"CAS":"13597-70-1","Substance Name":"Triphosphine","IUPAC Name":"Triphosphane","Molecular Formula":"H5P3","SMILES":"PPP","InChI":"InChI=1S/H5P3/c1-3-2/h3H,1-2H2","InChIKey":"ITHPEWAHFNDNIO-UHFFFAOYSA-N","Average Mass":97.961,"Monoisotopic Mass":97.96041}
{"CAS":"1811-31-0","Substance Name":"N-Acetylgalactosamine","IUPAC Name":"2-Acetamido-2-deoxy-L-talose","Molecular Formula":"C8H15NO6","SMILES":"CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO","InChI":"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8+/m0/s1","InChIKey":"MBLBDJOUHNCFQT-DKXJUACHSA-N","Average Mass":221.209,"Monoisotopic Mass":221.08994}
{"CAS":"295-37-4","Substance Name":"Cyclam","IUPAC Name":"1,4,8,11-Tetraazacyclotetradecane","Molecular Formula":"C10H24N4","SMILES":"C1CNCCNCCCNCCNC1","InChI":"InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2","InChIKey":"MDAXKAUIABOHTD-UHFFFAOYSA-N","Average Mass":200.33,"Monoisotopic Mass":200.2001}
{"CAS":"17812-38-3","Substance Name":"Nupharamine","Molecular Formula":"C15H25NO2","SMILES":"C[C@@H]1CC[C@H](N[C@H]1CCC(C)(C)O)C1=COC=C1","InChI":"InChI=1S/C15H25NO2/c1-11-4-5-14(12-7-9-18-10-12)16-13(11)6-8-15(2,3)17/h7,9-11,13-14,16-17H,4-6,8H2,1-3H3/t11-,13+,14+/m1/s1","InChIKey":"BHBDCRJVCZOPFM-XBFCOCLRSA-N","Average Mass":251.37,"Monoisotopic Mass":251.18853}
{"CAS":"172418-32-5","Substance Name":"acetic acid;(2-methanidylphenyl)-bis(2-methylphenyl)phosphanium;palladium","Molecular Formula":"C46H50O4P2Pd2","SMILES":"[Pd].[Pd].CC(O)=O.CC(O)=O.CC1=CC=CC=C1[PH+](C1=CC=CC=C1C)C1=CC=CC=C1[CH2-].CC1=CC=CC=C1[PH+](C1=CC=CC=C1C)C1=CC=CC=C1[CH2-]","InChI":"InChI=1S/2C21H20P.2C2H4O2.2Pd/c2*1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;2*1-2(3)4;;/h2*4-15H,1H2,2-3H3;2*1H3,(H,3,4);;/q2*-1;;;;/p+2","InChIKey":"VWGJFGJEXBXEDJ-UHFFFAOYSA-P","Average Mass":941.69,"Monoisotopic Mass":940.12539}
{"CAS":"362-74-3","Substance Name":"Bucladesine","IUPAC Name":"(4aR,6R,7R,7aR)-6-(6-Butanamido-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate","Molecular Formula":"C18H24N5O8P","SMILES":"CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC","InChI":"InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1","InChIKey":"CJGYSWNGNKCJSB-YVLZZHOMSA-N","Average Mass":469.391,"Monoisotopic Mass":469.13625}
{"CAS":"38212-30-5","Substance Name":"1-(4-Methoxyphenyl)piperazine","IUPAC Name":"1-(4-Methoxyphenyl)piperazine","Molecular Formula":"C11H16N2O","SMILES":"COC1=CC=C(C=C1)N1CCNCC1","InChI":"InChI=1S/C11H16N2O/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3","InChIKey":"MRDGZSKYFPGAKP-UHFFFAOYSA-N","Average Mass":192.262,"Monoisotopic Mass":192.12626}
{"CAS":"13825-86-0","Substance Name":"Chromous sulfate","IUPAC Name":"Chromium(2+) sulfate","Molecular Formula":"CrO4S","SMILES":"[Cr++].[O-]S([O-])(=O)=O","InChI":"InChI=1S/Cr.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2","InChIKey":"RYPRIXSYXLDSOA-UHFFFAOYSA-L","Average Mass":148.05,"Monoisotopic Mass":147.89224}
{"CAS":"940908-79-2","Substance Name":"2'-Fluoro-2'-methyl-3',5'-diisobutyryldeoxycytidine","Molecular Formula":"C18H26FN3O6","SMILES":"CC(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C","InChI":"InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1","InChIKey":"MLESJYFEMSJZLZ-MAAOGQSESA-N","Average Mass":399.419,"Monoisotopic Mass":399.18056}
{"CAS":"52423-28-6","Substance Name":"Debromoaplysiatoxin","IUPAC Name":"(1S,3R,4S,9R,13S,14R)-13-Hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1~1,5~]octadecane-7,11-dione (non\n-preferred name)","Molecular Formula":"C32H48O10","SMILES":"[H][C@@]1(O[C@@]23CC(OC(=O)C[C@@]([H])(OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)[C@@H](C)CC[C@H](OC)C1=CC=CC(O)=C1","InChI":"InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1","InChIKey":"REAZZDPREXHWNV-BUNNSNHRSA-N","Average Mass":592.726,"Monoisotopic Mass":592.32475}
{"CAS":"7440-19-9","Substance Name":"Samarium","IUPAC Name":"Samarium","Molecular Formula":"Sm","SMILES":"[Sm]","InChI":"InChI=1S/Sm","InChIKey":"KZUNJOHGWZRPMI-UHFFFAOYSA-N","Average Mass":150.36,"Monoisotopic Mass":151.91974}
{"CAS":"2481-94-9","Substance Name":"C.I. Solvent Yellow 56","IUPAC Name":"N,N-Diethyl-4-(phenyldiazenyl)aniline","Molecular Formula":"C16H19N3","SMILES":"CCN(CC)C1=CC=C(C=C1)N=NC1=CC=CC=C1","InChI":"InChI=1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3","InChIKey":"SJJISKLXUJVZOA-UHFFFAOYSA-N","Average Mass":253.349,"Monoisotopic Mass":253.1579}
{"CAS":"42116-77-8","Substance Name":"Deximafen","IUPAC Name":"(3S)-3-Phenyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]imidazole","Molecular Formula":"C11H13N3","SMILES":"C1CN2[C@H](CNC2=N1)C1=CC=CC=C1","InChI":"InChI=1/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)/t10-/s2","InChIKey":"VVLJQSJNPKNTAT-UEQNJFAPNA-N","Average Mass":187.246,"Monoisotopic Mass":187.11095}
{"CAS":"528859-04-3","Substance Name":"E 6801","IUPAC Name":"6-Chloro-N-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}imidazo[2,1-b][1,3]thiazole-5-sulfonamide","Molecular Formula":"C17H18ClN5O2S2","SMILES":"CN(C)CCC1=CNC2=CC=C(NS(=O)(=O)C3=C(Cl)N=C4SC=CN34)C=C12","InChI":"InChI=1S/C17H18ClN5O2S2/c1-22(2)6-5-11-10-19-14-4-3-12(9-13(11)14)21-27(24,25)16-15(18)20-17-23(16)7-8-26-17/h3-4,7-10,19,21H,5-6H2,1-2H3","InChIKey":"RZAXUKVIIWUIOM-UHFFFAOYSA-N","Average Mass":423.93,"Monoisotopic Mass":423.05905}
{"CAS":"87034-87-5","Substance Name":"Bamaluzole","IUPAC Name":"4-[(2-Chlorophenyl)methoxy]-1-methyl-1H-imidazo[4,5-c]pyridine","Molecular Formula":"C14H12ClN3O","SMILES":"CN1C=NC2=C1C=CN=C2OCC1=CC=CC=C1Cl","InChI":"InChI=1S/C14H12ClN3O/c1-18-9-17-13-12(18)6-7-16-14(13)19-8-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3","InChIKey":"XRGNABQSJLQUGV-UHFFFAOYSA-N","Average Mass":273.72,"Monoisotopic Mass":273.06689}
{"CAS":"23295-32-1","Substance Name":"Chloro(pyridine)cobaloxime","IUPAC Name":"Chlorido(N-{(2Z,3Z)-3-[(hydroxy-kappaO)imino]butan-2-ylidene}hydroxylaminato){N-[(2Z,3Z)-3-(hydroxyimino)butan-2-ylidene]hydroxylaminato-kappaO}cobalt--pyridine (1/1) (non-preferred name)","Molecular Formula":"C13H19ClCoN5O4","SMILES":"C1=CC=NC=C1.C\\C(=N\\O)\\C(\\C)=N/O[Co](Cl)O\\N=C(\\C)/C(/C)=N\\O","InChI":"InChI=1S/C5H5N.2C4H8N2O2.ClH.Co/c1-2-4-6-5-3-1;2*1-3(5-7)4(2)6-8;;/h1-5H;2*7-8H,1-2H3;1H;/q;;;;+3/p-3/b;2*5-3-,6-4-;;","InChIKey":"CKWAWSVVCRVWHW-PCJYWUFNSA-K","Average Mass":403.71,"Monoisotopic Mass":403.04575}
{"CAS":"27778-66-1","Substance Name":"Tenuazonic acid","IUPAC Name":"(5S)-3-Acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione","Molecular Formula":"C10H15NO3","SMILES":"[H][C@]1(NC(=O)C(C(C)=O)C1=O)[C@@H](C)CC","InChI":"InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7?,8-/m0/s1","InChIKey":"KLBSRSYHIIAQTG-PZICIZFRSA-N","Average Mass":197.234,"Monoisotopic Mass":197.10519}
{"CAS":"114828-89-6","Substance Name":"6,7-Dinitroquinoxaline-2,3-dione","IUPAC Name":"6,7-Dinitroquinoxaline-2,3-dione","Molecular Formula":"C8H2N4O6","SMILES":"[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1[N+]([O-])=O","InChI":"InChI=1S/C8H2N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H","InChIKey":"YEUPBRRGMWBCEB-UHFFFAOYSA-N","Average Mass":250.126,"Monoisotopic Mass":249.99743}
{"CAS":"51395-96-1","Substance Name":"Mannan"}
{"CAS":"5531-67-9","Substance Name":"Erysodienone","IUPAC Name":"16-Hydroxy-3,15-dimethoxy-1,3,4,6-tetradehydroerythrinan-2-one","Molecular Formula":"C18H19NO4","SMILES":"COC1=C[C@]23N(CCC2=CC1=O)CCC1=CC(O)=C(OC)C=C31","InChI":"InChI=1S/C18H19NO4/c1-22-16-9-13-11(7-14(16)20)3-5-19-6-4-12-8-15(21)17(23-2)10-18(12,13)19/h7-10,20H,3-6H2,1-2H3/t18-/m0/s1","InChIKey":"QVVZUVOFOCDCTO-SFHVURJKSA-N","Average Mass":313.353,"Monoisotopic Mass":313.13141}
{"CAS":"132-27-4","Substance Name":"Sodium 2-phenylphenate","IUPAC Name":"Sodium [1,1'-biphenyl]-2-olate","Molecular Formula":"C12H9NaO","SMILES":"[Na+].[O-]C1=C(C=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1","InChIKey":"KSQXVLVXUFHGJQ-UHFFFAOYSA-M","Average Mass":192.193,"Monoisotopic Mass":192.05511}
{"CAS":"75-34-3","Substance Name":"1,1-Dichloroethane","IUPAC Name":"1,1-Dichloroethane","Molecular Formula":"C2H4Cl2","SMILES":"CC(Cl)Cl","InChI":"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3","InChIKey":"SCYULBFZEHDVBN-UHFFFAOYSA-N","Average Mass":98.95,"Monoisotopic Mass":97.969}
{"CAS":"103-03-7","Substance Name":"2-Phenylhydrazinecarboxamide","IUPAC Name":"2-Phenylhydrazine-1-carboxamide","Molecular Formula":"C7H9N3O","SMILES":"NC(=O)NNC1=CC=CC=C1","InChI":"InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)","InChIKey":"AVKHCKXGKPAGEI-UHFFFAOYSA-N","Average Mass":151.169,"Monoisotopic Mass":151.07456}
{"CAS":"143168-23-4","Substance Name":"Michellamine C","IUPAC Name":"(1R,3R,1'R,3'R)-5,5'-(1,1'-Dihydroxy-8,8'-dimethoxy-6,6'-dimethyl[2,2'-binaphthalene]-4,4'-diyl)bis(1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)","Molecular Formula":"C46H48N2O8","SMILES":"COC1=CC(C)=CC2=C1C(O)=C(C=C2C1=C2C[C@@H](C)N[C@H](C)C2=C(O)C=C1O)C1=C(O)C2=C(C=C(C)C=C2OC)C(=C1)C1=C2C[C@@H](C)N[C@H](C)C2=C(O)C=C1O","InChI":"InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m1/s1","InChIKey":"GMLBVLXDRNJFGR-MOUTVQLLSA-N","Average Mass":756.896,"Monoisotopic Mass":756.34107}
{"CAS":"909109-70-2","Substance Name":"Coramsine"}
{"CAS":"NOCAS_1027718","Substance Name":"Dihydroxy(dioxo)uranium","Molecular Formula":"H2O4U","SMILES":"O[U](O)(=O)=O","InChI":"InChI=1S/2H2O.2O.U/h2*1H2;;;/q;;;;+2/p-2","InChIKey":"VWIQIIGYDAPONF-UHFFFAOYSA-L","Average Mass":304.041,"Monoisotopic Mass":304.0461}
{"CAS":"531-99-7","Substance Name":"5-Acetyl-2-methoxybenzaldehyde","IUPAC Name":"5-Acetyl-2-methoxybenzaldehyde","Molecular Formula":"C10H10O3","SMILES":"COC1=C(C=O)C=C(C=C1)C(C)=O","InChI":"InChI=1S/C10H10O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-6H,1-2H3","InChIKey":"WGQVKYPDHREEJU-UHFFFAOYSA-N","Average Mass":178.187,"Monoisotopic Mass":178.06299}
{"CAS":"15192-26-4","Substance Name":"Tetrafluoro-lambda~4~-tellane","IUPAC Name":"Tetrafluoro-lambda~4~-tellane","Molecular Formula":"F4Te","SMILES":"F[Te](F)(F)F","InChI":"InChI=1S/F4Te/c1-5(2,3)4","InChIKey":"CRMPMTUAAUPLIK-UHFFFAOYSA-N","Average Mass":203.59,"Monoisotopic Mass":205.89983}
{"CAS":"527-09-3","Substance Name":"Copper gluconate","IUPAC Name":"Copper(2+) di(D-gluconate)","Molecular Formula":"C12H22CuO14","SMILES":"[Cu++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O","InChI":"InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1","InChIKey":"OCUCCJIRFHNWBP-IYEMJOQQSA-L","Average Mass":453.84,"Monoisotopic Mass":453.03055}
{"CAS":"165101-51-9","Substance Name":"Becaplermin"}
{"CAS":"672-15-1","Substance Name":"L-Homoserine","IUPAC Name":"L-Homoserine","Molecular Formula":"C4H9NO3","SMILES":"N[C@@H](CCO)C(O)=O","InChI":"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1","InChIKey":"UKAUYVFTDYCKQA-VKHMYHEASA-N","Average Mass":119.12,"Monoisotopic Mass":119.05824}
{"CAS":"4075-88-1","Substance Name":"N-Benzyl-N,alpha-dimethylphenethylamine N-oxide","IUPAC Name":"N-Benzyl-N-methyl-1-phenylpropan-2-amine N-oxide","Molecular Formula":"C17H21NO","SMILES":"CC(CC1=CC=CC=C1)[N+](C)([O-])CC1=CC=CC=C1","InChI":"InChI=1/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3","InChIKey":"LXPCOISGJFXEJE-UHFFFAOYSA-N","Average Mass":255.361,"Monoisotopic Mass":255.16231}
{"CAS":"69505-70-0","Substance Name":"{2-[3-(Aminomethyl)-5-methyl-4H-1,2,4-triazol-4-yl]-5-chlorophenyl}(phenyl)methanone hydrochloride (1:1)","IUPAC Name":"{2-[3-(Aminomethyl)-5-methyl-4H-1,2,4-triazol-4-yl]-5-chlorophenyl}(phenyl)methanone--hydrogen chloride (1/1)","Molecular Formula":"C17H16Cl2N4O","SMILES":"Cl.CC1=NN=C(CN)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1","InChI":"InChI=1S/C17H15ClN4O.ClH/c1-11-20-21-16(10-19)22(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12;/h2-9H,10,19H2,1H3;1H","InChIKey":"XXSQRHHXYGMXCM-UHFFFAOYSA-N","Average Mass":363.24,"Monoisotopic Mass":362.07012}
{"CAS":"3118-97-6","Substance Name":"C.I. Solvent Orange 7","IUPAC Name":"1-[(2,4-Dimethylphenyl)diazenyl]naphthalen-2-ol","Molecular Formula":"C18H16N2O","SMILES":"CC1=CC=C(N=NC2=C(O)C=CC3=CC=CC=C23)C(C)=C1","InChI":"InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3","InChIKey":"JBTHDAVBDKKSRW-UHFFFAOYSA-N","Average Mass":276.339,"Monoisotopic Mass":276.12626}
{"CAS":"22662-39-1","Substance Name":"Rafoxanide","IUPAC Name":"N-[3-Chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenzamide","Molecular Formula":"C19H11Cl2I2NO3","SMILES":"OC1=C(C=C(I)C=C1I)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C(Cl)=C1","InChI":"InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)","InChIKey":"NEMNPWINWMHUMR-UHFFFAOYSA-N","Average Mass":626.01,"Monoisotopic Mass":624.82054}
{"CAS":"122890-43-1","Substance Name":"8-Methoxy-4-methyl-1H-indeno[1,2-b]pyridine-5,7-dione","IUPAC Name":"8-Methoxy-4-methyl-1H-indeno[1,2-b]pyridine-5,7-dione","Molecular Formula":"C14H11NO3","SMILES":"COC1=CC2=C3NC=CC(C)=C3C(=O)C2=CC1=O","InChI":"InChI=1S/C14H11NO3/c1-7-3-4-15-13-8-6-11(18-2)10(16)5-9(8)14(17)12(7)13/h3-6,15H,1-2H3","InChIKey":"SQANFQYDLCUUNK-UHFFFAOYSA-N","Average Mass":241.246,"Monoisotopic Mass":241.07389}
{"CAS":"NOCAS_1027067","Substance Name":"DHA-clozapine","Molecular Formula":"C40H49ClN4O","SMILES":"CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)N1C2=CC=CC=C2C(=NC2=C1C=CC(Cl)=C2)N1CCN(C)CC1","InChI":"InChI=1S/C40H49ClN4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-39(46)45-37-25-23-22-24-35(37)40(44-31-29-43(2)30-32-44)42-36-33-34(41)27-28-38(36)45/h4-5,7-8,10-11,13-14,16-17,19-20,22-25,27-28,33H,3,6,9,12,15,18,21,26,29-32H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-","InChIKey":"RPSJOJIGGSRDMO-JDPCYWKWSA-N","Average Mass":637.31,"Monoisotopic Mass":636.35949}
{"CAS":"95058-81-4","Substance Name":"Gemcitabine","IUPAC Name":"2'-Deoxy-2',2'-difluorocytidine","Molecular Formula":"C9H11F2N3O4","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F","InChI":"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1","InChIKey":"SDUQYLNIPVEERB-QPPQHZFASA-N","Average Mass":263.201,"Monoisotopic Mass":263.07176}
{"CAS":"NOCAS_1045494","Substance Name":"Penochalasin A","Molecular Formula":"C32H35N3O3","SMILES":"[H][C@]12[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@]11C3=CC=C(N3)C(=O)\\C(C)=C\\[C@@H](C)C\\C=C\\[C@@]1([H])[C@@H]1O[C@]1(C)[C@H]2C","InChI":"InChI=1S/C32H35N3O3/c1-17-8-7-10-22-29-31(4,38-29)19(3)27-25(15-20-16-33-23-11-6-5-9-21(20)23)35-30(37)32(22,27)26-13-12-24(34-26)28(36)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,29,33-34H,8,15H2,1-4H3,(H,35,37)/b10-7+,18-14+/t17-,19-,22-,25-,27-,29-,31+,32+/m0/s1","InChIKey":"YMQTZYUIPHVTQQ-PQDKFCPYSA-N","Average Mass":509.65,"Monoisotopic Mass":509.26784}
{"CAS":"3375-31-3","Substance Name":"Diacetatopalladium","IUPAC Name":"Palladium(2+) diacetate","Molecular Formula":"C4H6O4Pd","SMILES":"[Pd++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Pd/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"YJVFFLUZDVXJQI-UHFFFAOYSA-L","Average Mass":224.51,"Monoisotopic Mass":223.93009}
{"CAS":"957-68-6","Substance Name":"7-Aminocephalosporanic acid","IUPAC Name":"(6R,7R)-3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C10H12N2O5S","SMILES":"CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O","InChI":"InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1","InChIKey":"HSHGZXNAXBPPDL-HZGVNTEJSA-N","Average Mass":272.28,"Monoisotopic Mass":272.04669}
{"CAS":"87-33-2","Substance Name":"Isosorbide 2,5-dinitrate","IUPAC Name":"1,4:3,6-Dianhydro-2,5-di-O-nitro-D-glucitol","Molecular Formula":"C6H8N2O8","SMILES":"[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O","InChI":"InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1","InChIKey":"MOYKHGMNXAOIAT-JGWLITMVSA-N","Average Mass":236.136,"Monoisotopic Mass":236.02806}
{"CAS":"10061-32-2","Substance Name":"Levophenacylmorphan","IUPAC Name":"2-(3-Hydroxymorphinan-17-yl)-1-phenylethan-1-one","Molecular Formula":"C24H27NO2","SMILES":"[H][C@@]12CCCC[C@@]11CCN(CC(=O)C3=CC=CC=C3)[C@@H]2CC2=C1C=C(O)C=C2","InChI":"InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2/t20-,22+,24+/m0/s1","InChIKey":"RCYBMSQOSGJZLO-BGWNEDDSSA-N","Average Mass":361.485,"Monoisotopic Mass":361.20418}
{"CAS":"137-07-5","Substance Name":"2-Aminobenzenethiol","IUPAC Name":"2-Aminobenzene-1-thiol","Molecular Formula":"C6H7NS","SMILES":"NC1=CC=CC=C1S","InChI":"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","InChIKey":"VRVRGVPWCUEOGV-UHFFFAOYSA-N","Average Mass":125.19,"Monoisotopic Mass":125.02992}
{"CAS":"81645-09-2","Substance Name":"Lavendamycin","IUPAC Name":"1-(7-Amino-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid","Molecular Formula":"C22H14N4O4","SMILES":"CC1=C2C3=CC=CC=C3NC2=C(N=C1C(O)=O)C1=NC2=C(C=C1)C(=O)C=C(N)C2=O","InChI":"InChI=1S/C22H14N4O4/c1-9-16-10-4-2-3-5-13(10)24-20(16)19(26-17(9)22(29)30)14-7-6-11-15(27)8-12(23)21(28)18(11)25-14/h2-8,24H,23H2,1H3,(H,29,30)","InChIKey":"IGQJRDIREIWBQP-UHFFFAOYSA-N","Average Mass":398.378,"Monoisotopic Mass":398.1015}
{"CAS":"82230-53-3","Substance Name":"Girisopam","IUPAC Name":"1-(3-Chlorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine","Molecular Formula":"C18H17ClN2O2","SMILES":"COC1=C(OC)C=C2C(CC(C)=NN=C2C2=CC(Cl)=CC=C2)=C1","InChI":"InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3","InChIKey":"VQYLGVVODFDFNK-UHFFFAOYSA-N","Average Mass":328.8,"Monoisotopic Mass":328.09785}
{"CAS":"2707165-48-6","Substance Name":"8-Quinolinyl 3-[(4,4-difluoro-1-piperidinyl)sulfonyl]-4-methylbenzoate","Molecular Formula":"C22H20F2N2O4S","SMILES":"CC1=C(C=C(C=C1)C(=O)OC1=CC=CC2=C1N=CC=C2)S(=O)(=O)N1CCC(F)(F)CC1","InChI":"InChI=1S/C22H20F2N2O4S/c1-15-7-8-17(14-19(15)31(28,29)26-12-9-22(23,24)10-13-26)21(27)30-18-6-2-4-16-5-3-11-25-20(16)18/h2-8,11,14H,9-10,12-13H2,1H3","InChIKey":"JOSWCKYCXJMLNM-UHFFFAOYSA-N","Average Mass":446.47,"Monoisotopic Mass":446.11118}
{"CAS":"144412-18-0","Substance Name":"((1-((2S)-2-(4-Carbamimidoylbenzamido)propanoyl)piperidin-4-yl)oxy)acetic acid","Molecular Formula":"C18H24N4O5","SMILES":"C[C@H](NC(=O)C1=CC=C(C=C1)C(N)=N)C(=O)N1CCC(CC1)OCC(O)=O","InChI":"InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1","InChIKey":"BHOGTSLQMNCJHA-NSHDSACASA-N","Average Mass":376.413,"Monoisotopic Mass":376.17467}
{"CAS":"6665-83-4","Substance Name":"6-Hydroxyflavone","IUPAC Name":"6-Hydroxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O3","SMILES":"OC1=CC=C2OC(=CC(=O)C2=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H","InChIKey":"GPZYYYGYCRFPBU-UHFFFAOYSA-N","Average Mass":238.242,"Monoisotopic Mass":238.06299}
{"CAS":"100-10-7","Substance Name":"4-Dimethylaminobenzaldehyde","IUPAC Name":"4-(Dimethylamino)benzaldehyde","Molecular Formula":"C9H11NO","SMILES":"CN(C)C1=CC=C(C=O)C=C1","InChI":"InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3","InChIKey":"BGNGWHSBYQYVRX-UHFFFAOYSA-N","Average Mass":149.193,"Monoisotopic Mass":149.08406}
{"CAS":"79-83-4","Substance Name":"Pantothenic acid","IUPAC Name":"N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-beta-alanine","Molecular Formula":"C9H17NO5","SMILES":"CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O","InChI":"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1","InChIKey":"GHOKWGTUZJEAQD-ZETCQYMHSA-N","Average Mass":219.237,"Monoisotopic Mass":219.11067}
{"CAS":"20858-86-0","Substance Name":"Pangamic acid","IUPAC Name":"6-O-(N,N-Dimethylglycyl)-D-gluconic acid","Molecular Formula":"C10H19NO8","SMILES":"CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","InChI":"InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1","InChIKey":"ZQTHOIGMSJMBLM-BUJSFMDZSA-N","Average Mass":281.261,"Monoisotopic Mass":281.11107}
{"CAS":"581-29-3","Substance Name":"3-Aminoacridine","IUPAC Name":"Acridin-3-amine","Molecular Formula":"C13H10N2","SMILES":"NC1=CC2=NC3=CC=CC=C3C=C2C=C1","InChI":"InChI=1S/C13H10N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H,14H2","InChIKey":"GHCKERHPOQWERJ-UHFFFAOYSA-N","Average Mass":194.237,"Monoisotopic Mass":194.0844}
{"CAS":"14066-19-4","Substance Name":"Hydrogen phosphate","IUPAC Name":"Hydrogen phosphate","Molecular Formula":"HO4P","SMILES":"OP([O-])([O-])=O","InChI":"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2","InChIKey":"NBIIXXVUZAFLBC-UHFFFAOYSA-L","Average Mass":95.979,"Monoisotopic Mass":95.96234}
{"CAS":"66644-81-3","Substance Name":"Veralipride","IUPAC Name":"2,3-Dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzamide","Molecular Formula":"C17H25N3O5S","SMILES":"COC1=C(OC)C(=CC(=C1)S(N)(=O)=O)C(=O)NCC1CCCN1CC=C","InChI":"InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)","InChIKey":"RYJXBGGBZJGVQF-UHFFFAOYSA-N","Average Mass":383.46,"Monoisotopic Mass":383.15149}
{"CAS":"23510-81-8","Substance Name":"Humulone","IUPAC Name":"5,6-Dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione","Molecular Formula":"C21H30O5","SMILES":"CC(C)CC(=O)C1=C(O)C(O)(CC=C(C)C)C(=O)C(CC=C(C)C)C1=O","InChI":"InChI=1/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,25-26H,8,10-11H2,1-6H3","InChIKey":"IEHWDPKFDXJDJL-UHFFFAOYSA-N","Average Mass":362.466,"Monoisotopic Mass":362.20932}
{"CAS":"32093-39-3","Substance Name":"Tris(dimethylamino)aluminium dimer","IUPAC Name":"Aluminium N-methylmethanaminide (1/3)","Molecular Formula":"C12H36Al2N6","SMILES":"[Al+3].[Al+3].C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C","InChI":"InChI=1S/6C2H6N.2Al/c6*1-3-2;;/h6*1-2H3;;/q6*-1;2*+3","InChIKey":"JGZUJELGSMSOID-UHFFFAOYSA-N","Average Mass":318.425,"Monoisotopic Mass":318.26322}
{"CAS":"135795-90-3","Substance Name":"N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N-methylbutan-2-amine","Molecular Formula":"C12H17NO2","SMILES":"CCC(CC1=CC2=C(OCO2)C=C1)NC","InChI":"InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3","InChIKey":"USWVWJSAJAEEHQ-UHFFFAOYSA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"4682-50-2","Substance Name":"Trichodermin","IUPAC Name":"12,13-Epoxytrichothec-9-en-4beta-yl acetate","Molecular Formula":"C17H24O4","SMILES":"[H][C@]12O[C@@H]3C[C@@H](OC(C)=O)[C@@](C)([C@]33CO3)[C@@]1(C)CCC(C)=C2","InChI":"InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17+/m1/s1","InChIKey":"HNEGCRMUYSKRRR-IKIFYQGPSA-N","Average Mass":292.375,"Monoisotopic Mass":292.16746}
{"CAS":"31060-73-8","Substance Name":"Polonium hydride (PoH2)","IUPAC Name":"Polonium(2+) dihydride","Molecular Formula":"H2Po","SMILES":"[H][Po][H]","InChI":"InChI=1S/Po.2H","InChIKey":"OFSDTGZOZPQDCK-UHFFFAOYSA-N","Average Mass":211.016,"Monoisotopic Mass":211.016}
{"CAS":"37239-48-8","Substance Name":"Wilfortrine","Molecular Formula":"C41H47NO20","SMILES":"[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)C1=CC=CN=C1CCC(C)(O)C(=O)O[C@@]([H])([C@H](OC(=O)C1=COC=C1)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C4(C)O","InChI":"InChI=1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-34(48)24-12-15-53-16-24)61-36(50)37(6,51)13-11-26-25(10-9-14-42-26)35(49)55-17-38(27,7)62-41/h9-10,12,14-16,27-33,51-52H,11,13,17-18H2,1-8H3/t27-,28-,29+,30-,31+,32-,33+,37?,38+,39?,40-,41+/m1/s1","InChIKey":"JOKOHWLSQAZHFX-FYBNDBPCSA-N","Average Mass":873.814,"Monoisotopic Mass":873.26914}
{"CAS":"NOCAS_860939","Substance Name":"8-Hydroxy-5-{1-hydroxy-2-[(propan-2-yl)amino]butyl}quinolin-2(1H)-one","IUPAC Name":"8-Hydroxy-5-{1-hydroxy-2-[(propan-2-yl)amino]butyl}quinolin-2(1H)-one","Molecular Formula":"C16H22N2O3","SMILES":"CCC(NC(C)C)C(O)C1=CC=C(O)C2=C1C=CC(=O)N2","InChI":"InChI=1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)","InChIKey":"FKNXQNWAXFXVNW-UHFFFAOYSA-N","Average Mass":290.363,"Monoisotopic Mass":290.16304}
{"CAS":"87233-61-2","Substance Name":"Emedastine","IUPAC Name":"1-(2-Ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole","Molecular Formula":"C17H26N4O","SMILES":"CCOCCN1C(=NC2=C1C=CC=C2)N1CCCN(C)CC1","InChI":"InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3","InChIKey":"KBUZBQVCBVDWKX-UHFFFAOYSA-N","Average Mass":302.422,"Monoisotopic Mass":302.21066}
{"CAS":"6814-87-5","Substance Name":"Fructose, 6-(dihydrogen phosphate)","IUPAC Name":"6-O-Phosphono-D-fructose","Molecular Formula":"C6H13O9P","SMILES":"OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O","InChI":"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1","InChIKey":"GSXOAOHZAIYLCY-HSUXUTPPSA-N","Average Mass":260.135,"Monoisotopic Mass":260.02972}
{"CAS":"148672-13-3","Substance Name":"GR 127935","IUPAC Name":"N-[4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-carboxamide","Molecular Formula":"C29H31N5O3","SMILES":"COC1=C(C=C(NC(=O)C2=CC=C(C=C2)C2=C(C)C=C(C=C2)C2=NOC(C)=N2)C=C1)N1CCN(C)CC1","InChI":"InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)","InChIKey":"YDBCEBYHYKAFRX-UHFFFAOYSA-N","Average Mass":497.599,"Monoisotopic Mass":497.24269}
{"CAS":"120023-34-9","Substance Name":"(1R,3aS,3bR,9aR,9bS,11aS)-1-Acetyl-7-{2-[hydroxy(diphenyl)acetyl]hydrazinylidene}-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl heptanoate","IUPAC Name":"3-{2-[Hydroxy(diphenyl)acetyl]hydrazinylidene}-20-oxopregn-4-en-17-yl heptanoate","Molecular Formula":"C42H54N2O5","SMILES":"[H][C@@]12CC[C@](OC(=O)CCCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(CC[C@]12C)=NNC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C42H54N2O5/c1-5-6-7-14-19-37(46)49-41(29(2)45)27-24-36-34-21-20-32-28-33(22-25-39(32,3)35(34)23-26-40(36,41)4)43-44-38(47)42(48,30-15-10-8-11-16-30)31-17-12-9-13-18-31/h8-13,15-18,28,34-36,48H,5-7,14,19-27H2,1-4H3,(H,44,47)/t34-,35+,36+,39+,40+,41+/m1/s1","InChIKey":"KECPQDDETDYRFU-ZRSVUEMBSA-N","Average Mass":666.903,"Monoisotopic Mass":666.40327}
{"CAS":"7681-52-9","Substance Name":"Sodium hypochlorite","IUPAC Name":"Sodium hypochlorite","Molecular Formula":"ClNaO","SMILES":"[Na+].[O-]Cl","InChI":"InChI=1S/ClO.Na/c1-2;/q-1;+1","InChIKey":"SUKJFIGYRHOWBL-UHFFFAOYSA-N","Average Mass":74.44,"Monoisotopic Mass":73.95354}
{"CAS":"10040-45-6","Substance Name":"Picosulfate sodium","IUPAC Name":"Disodium [(pyridin-2-yl)methylene]di(4,1-phenylene) disulfate","Molecular Formula":"C18H13NNa2O8S2","SMILES":"[Na+].[Na+].[O-]S(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS([O-])(=O)=O)C=C1)C1=CC=CC=N1","InChI":"InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2","InChIKey":"GOZDTZWAMGHLDY-UHFFFAOYSA-L","Average Mass":481.4,"Monoisotopic Mass":480.9878}
{"CAS":"98-82-8","Substance Name":"Cumene","IUPAC Name":"(Propan-2-yl)benzene","Molecular Formula":"C9H12","SMILES":"CC(C)C1=CC=CC=C1","InChI":"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3","InChIKey":"RWGFKTVRMDUZSP-UHFFFAOYSA-N","Average Mass":120.195,"Monoisotopic Mass":120.0939}
{"CAS":"1319-46-6","Substance Name":"Trilead bis(carbonate) dihydroxide","Molecular Formula":"C2H2O8Pb3","SMILES":"[OH-].[OH-].[Pb++].[Pb++].[Pb++].[O-]C([O-])=O.[O-]C([O-])=O","InChI":"InChI=1S/2CH2O3.2H2O.3Pb/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);2*1H2;;;/q;;;;3*+2/p-6","InChIKey":"RYZCLUQMCYZBJQ-UHFFFAOYSA-H","Average Mass":775.6,"Monoisotopic Mass":777.90493}
{"CAS":"591-57-1","Substance Name":"glyceraldehyde-3-phosphate","IUPAC Name":"(2R)-2-Hydroxy-3-oxopropyl dihydrogen phosphate","Molecular Formula":"C3H7O6P","SMILES":"O[C@H](COP(O)(O)=O)C=O","InChI":"InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1","InChIKey":"LXJXRIRHZLFYRP-VKHMYHEASA-N","Average Mass":170.057,"Monoisotopic Mass":169.99803}
{"CAS":"330988-72-2","Substance Name":"Acetaminophen mixture with Oxycodone","IUPAC Name":"N-(4-Hydroxyphenyl)acetamide--14-hydroxy-3-methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6-one (1/1)","Molecular Formula":"C26H30N2O6","SMILES":"CC(=O)NC1=CC=C(O)C=C1.COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C","InChI":"InChI=1S/C18H21NO4.C8H9NO2/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-6(10)9-7-2-4-8(11)5-3-7/h3-4,13,16,21H,5-9H2,1-2H3;2-5,11H,1H3,(H,9,10)/t13-,16+,17+,18-;/m1./s1","InChIKey":"RJEIGSKSSKIIHG-RKXJKUSZSA-N","Average Mass":466.534,"Monoisotopic Mass":466.21039}
{"CAS":"3567-12-2","Substance Name":"1-Ethyl-3-piperidinyl alpha-hydroxy-α-phenylbenzeneacetate","IUPAC Name":"1-Ethylpiperidin-3-yl hydroxy(diphenyl)acetate","Molecular Formula":"C21H25NO3","SMILES":"CCN1CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3","InChIKey":"OJYOTLHNSMYONM-UHFFFAOYSA-N","Average Mass":339.435,"Monoisotopic Mass":339.18344}
{"CAS":"53283-19-5","Substance Name":"Iceane","IUPAC Name":"Decahydro-2,7:3,6-dimethanonaphthalene","Molecular Formula":"C12H18","SMILES":"[H]C12CC3([H])CC([H])(C1)C1CC2CC3C1","InChI":"InChI=1S/C12H18/c1-7-2-11-3-8(1)10-4-9(7)5-12(11)6-10/h7-12H,1-6H2","InChIKey":"KZNNISMAUNEBPT-UHFFFAOYSA-N","Average Mass":162.276,"Monoisotopic Mass":162.14085}
{"CAS":"50-78-2","Substance Name":"Aspirin","IUPAC Name":"2-(Acetyloxy)benzoic acid","Molecular Formula":"C9H8O4","SMILES":"CC(=O)OC1=C(C=CC=C1)C(O)=O","InChI":"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)","InChIKey":"BSYNRYMUTXBXSQ-UHFFFAOYSA-N","Average Mass":180.159,"Monoisotopic Mass":180.04226}
{"CAS":"544-31-0","Substance Name":"N-(2-Hydroxyethyl)palmitamide","IUPAC Name":"N-(2-Hydroxyethyl)hexadecanamide","Molecular Formula":"C18H37NO2","SMILES":"CCCCCCCCCCCCCCCC(=O)NCCO","InChI":"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)","InChIKey":"HXYVTAGFYLMHSO-UHFFFAOYSA-N","Average Mass":299.499,"Monoisotopic Mass":299.28243}
{"CAS":"89-83-8","Substance Name":"Thymol","IUPAC Name":"5-Methyl-2-(propan-2-yl)phenol","Molecular Formula":"C10H14O","SMILES":"CC(C)C1=CC=C(C)C=C1O","InChI":"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3","InChIKey":"MGSRCZKZVOBKFT-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"419538-69-5","Substance Name":"4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide","IUPAC Name":"4-Bromo-N-[(pyridin-2-yl)methyl]naphthalene-1-sulfonamide","Molecular Formula":"C16H13BrN2O2S","SMILES":"BrC1=CC=C(C2=CC=CC=C12)S(=O)(=O)NCC1=CC=CC=N1","InChI":"InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2","InChIKey":"GJSDYQXOSHKOGX-UHFFFAOYSA-N","Average Mass":377.26,"Monoisotopic Mass":375.98811}
{"CAS":"146622-45-9","Substance Name":"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate","IUPAC Name":"S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta\ndecan-17-yl} (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate (non-preferred name)","Molecular Formula":"C41H74N7O17P3S","SMILES":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29+,30-,34-,35-,36+,40-/m1/s1","InChIKey":"NRJQGHHZMSOUEN-HZLKACBZSA-N","Average Mass":1062.06,"Monoisotopic Mass":1061.40748}
{"CAS":"5776-45-4","Substance Name":"Estradiol 17-palmitate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl hexadecanoate","Molecular Formula":"C34H54O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C34H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(36)37-32-22-21-31-30-19-17-26-25-27(35)18-20-28(26)29(30)23-24-34(31,32)2/h18,20,25,29-32,35H,3-17,19,21-24H2,1-2H3/t29-,30-,31+,32+,34+/m1/s1","InChIKey":"XQKLZLWOOGGXMV-KWXXMMNJSA-N","Average Mass":510.803,"Monoisotopic Mass":510.4073}
{"CAS":"4968-09-6","Substance Name":"Algestone acetonide","IUPAC Name":"(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-6b-Acetyl-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one","Molecular Formula":"C24H34O4","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(OC(C)(C)O2)C(C)=O","InChI":"InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1","InChIKey":"LSWBQIAZNGURQV-WTBIUSKOSA-N","Average Mass":386.532,"Monoisotopic Mass":386.24571}
{"CAS":"1245916-14-6","Substance Name":"Alirocumab"}
{"CAS":"15123-47-4","Substance Name":"kekulene","IUPAC Name":"22,16:23,15-Di(metheno)naphtho[2,3-a]tetrapheno[3,2-o]pentaphene","Molecular Formula":"C48H24","SMILES":"C1=CC2=CC3=C4C=C2C2=CC5=C(C=CC6=CC7=C(C=C56)C5=CC6=C(C=CC8=C6C=C6C(C=CC9=C6C=C4C(C=C3)=C9)=C8)C=C5C=C7)C=C12","InChI":"InChI=1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H","InChIKey":"TYPKKLUFDMGLAC-UHFFFAOYSA-N","Average Mass":600.72,"Monoisotopic Mass":600.1878}
{"CAS":"71145-03-4","Substance Name":"Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylate","IUPAC Name":"Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate","Molecular Formula":"C16H15F3N2O4","SMILES":"COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C(F)(F)F)[N+]([O-])=O","InChI":"InChI=1/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3","InChIKey":"ZFLWDHHVRRZMEI-UHFFFAOYSA-N","Average Mass":356.301,"Monoisotopic Mass":356.09839}
{"CAS":"610300-07-7","Substance Name":"Imagabalin","IUPAC Name":"(3S,5R)-3-Amino-5-methyloctanoic acid","Molecular Formula":"C9H19NO2","SMILES":"CCC[C@@H](C)C[C@H](N)CC(O)=O","InChI":"InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1","InChIKey":"JXEHXYFSIOYTAH-SFYZADRCSA-N","Average Mass":173.256,"Monoisotopic Mass":173.14158}
{"CAS":"3040-38-8","Substance Name":"Acetyl-L-carnitine","IUPAC Name":"(3R)-3-(Acetyloxy)-4-(trimethylazaniumyl)butanoate","Molecular Formula":"C9H17NO4","SMILES":"CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","InChI":"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1","InChIKey":"RDHQFKQIGNGIED-MRVPVSSYSA-N","Average Mass":203.238,"Monoisotopic Mass":203.11576}
{"CAS":"21609-90-5","Substance Name":"Leptophos","IUPAC Name":"O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate","Molecular Formula":"C13H10BrCl2O2PS","SMILES":"COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1","InChI":"InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3","InChIKey":"CVRALZAYCYJELZ-UHFFFAOYSA-N","Average Mass":412.06,"Monoisotopic Mass":409.86996}
{"CAS":"1067-20-5","Substance Name":"Tetraethylmethane","IUPAC Name":"3,3-Diethylpentane","Molecular Formula":"C9H20","SMILES":"CCC(CC)(CC)CC","InChI":"InChI=1S/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3","InChIKey":"BGXXXYLRPIRDHJ-UHFFFAOYSA-N","Average Mass":128.259,"Monoisotopic Mass":128.1565}
{"CAS":"70-51-9","Substance Name":"Deferoxamine","IUPAC Name":"N~4~-{5-[Acetyl(hydroxy)amino]pentyl}-N~1~-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N~1~-hydroxybutanediamide","Molecular Formula":"C25H48N6O8","SMILES":"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN","InChI":"InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)","InChIKey":"UBQYURCVBFRUQT-UHFFFAOYSA-N","Average Mass":560.693,"Monoisotopic Mass":560.35336}
{"CAS":"17692-31-8","Substance Name":"Dropropizine","IUPAC Name":"3-(4-Phenylpiperazin-1-yl)propane-1,2-diol","Molecular Formula":"C13H20N2O2","SMILES":"OCC(O)CN1CCN(CC1)C1=CC=CC=C1","InChI":"InChI=1/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2","InChIKey":"PTVWPYVOOKLBCG-UHFFFAOYSA-N","Average Mass":236.315,"Monoisotopic Mass":236.15248}
{"CAS":"96930-87-9","Substance Name":"N-Butylnorlysergic acid diethylamide","IUPAC Name":"6-Butyl-N,N-diethyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C23H31N3O","SMILES":"CCCCN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N(CC)CC","InChI":"InChI=1S/C23H31N3O/c1-4-7-11-26-15-17(23(27)25(5-2)6-3)12-19-18-9-8-10-20-22(18)16(14-24-20)13-21(19)26/h8-10,12,14,17,21,24H,4-7,11,13,15H2,1-3H3/t17-,21-/m1/s1","InChIKey":"VTVHSIXDKKKTMT-DYESRHJHSA-N","Average Mass":365.521,"Monoisotopic Mass":365.24671}
{"CAS":"128497-20-1","Substance Name":"Macadamia nut oil"}
{"CAS":"577-85-5","Substance Name":"4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-","IUPAC Name":"3-Hydroxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O3","SMILES":"OC1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H","InChIKey":"HVQAJTFOCKOKIN-UHFFFAOYSA-N","Average Mass":238.242,"Monoisotopic Mass":238.06299}
{"CAS":"74-95-3","Substance Name":"Dibromomethane","IUPAC Name":"Dibromomethane","Molecular Formula":"CH2Br2","SMILES":"BrCBr","InChI":"InChI=1S/CH2Br2/c2-1-3/h1H2","InChIKey":"FJBFPHVGVWTDIP-UHFFFAOYSA-N","Average Mass":173.835,"Monoisotopic Mass":171.85233}
{"CAS":"78415-72-2","Substance Name":"Milrinone","IUPAC Name":"2-Methyl-6-oxo-1,6-dihydro[3,4'-bipyridine]-5-carbonitrile","Molecular Formula":"C12H9N3O","SMILES":"CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1","InChI":"InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)","InChIKey":"PZRHRDRVRGEVNW-UHFFFAOYSA-N","Average Mass":211.224,"Monoisotopic Mass":211.07456}
{"CAS":"229021-64-1","Substance Name":"(5Z,8Z,11Z,14Z)-N-Cyclopropyl-5,8,11,14-icosatetraenamide","IUPAC Name":"(5Z,8Z,11Z,14Z)-N-Cyclopropylicosa-5,8,11,14-tetraenamide","Molecular Formula":"C23H37NO","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NC1CC1","InChI":"InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-22-20-21-22/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,24,25)/b7-6-,10-9-,13-12-,16-15-","InChIKey":"GLGAUBPACOBAMV-DOFZRALJSA-N","Average Mass":343.555,"Monoisotopic Mass":343.28751}
{"CAS":"12184-98-4","Substance Name":"Helium dimer","Molecular Formula":"He2","SMILES":"[He][He]","InChI":"InChI=1S/He2/c1-2","InChIKey":"GHVQTHCLRQIINU-UHFFFAOYSA-N","Average Mass":8.0052,"Monoisotopic Mass":8.00521}
{"CAS":"85514-42-7","Substance Name":"1-(9-Azabicyclo[4.2.1]non-2-en-2-yl)ethanone","Molecular Formula":"C10H15NO","SMILES":"CC(=O)C1=CCCC2CCC1N2","InChI":"InChI=1/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3","InChIKey":"SGNXVBOIDPPRJJ-UHFFFAOYSA-N","Average Mass":165.236,"Monoisotopic Mass":165.11536}
{"CAS":"18085-03-5","Substance Name":"1-(Naphthalen-2-yl)propan-2-amine","IUPAC Name":"1-(Naphthalen-2-yl)propan-2-amine","Molecular Formula":"C13H15N","SMILES":"CC(N)CC1=CC2=C(C=CC=C2)C=C1","InChI":"InChI=1/C13H15N/c1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11/h2-7,9-10H,8,14H2,1H3","InChIKey":"UPQSZFKXKRKCGZ-UHFFFAOYNA-N","Average Mass":185.27,"Monoisotopic Mass":185.12045}
{"CAS":"124512-47-6","Substance Name":"Ptilomycalin A","Molecular Formula":"C45H83N6O5","SMILES":"[H][C@@]12CC[C@@]3([H])[N+]1=C(N[C@@]1(C2)CCCC[C@]([H])(CC)O1)N[C@@]1(CCC[C@@H](C)O1)[C@@]3([H])C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN","InChI":"InChI=1S/C45H82N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49)/p+1/t36-,37+,38+,39-,41-,44+,45-/m1/s1","InChIKey":"XCQKBLKCMOARAT-COYUCOOOSA-O","Average Mass":788.195,"Monoisotopic Mass":787.64195}
{"CAS":"4861-19-2","Substance Name":"Urea phosphate (1:1)","IUPAC Name":"Phosphoric acid--urea (1/1)","Molecular Formula":"CH7N2O5P","SMILES":"NC(N)=O.OP(O)(O)=O","InChI":"InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4)","InChIKey":"DZHMRSPXDUUJER-UHFFFAOYSA-N","Average Mass":158.05,"Monoisotopic Mass":158.00926}
{"CAS":"912574-69-7","Substance Name":"Selurampanel","IUPAC Name":"N-[6-(1-Methyl-1H-pyrazol-5-yl)-2,4-dioxo-7-(propan-2-yl)-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide","Molecular Formula":"C16H19N5O4S","SMILES":"CC(C)C1=C(C=C2C(NC(=O)N(NS(C)(=O)=O)C2=O)=C1)C1=CC=NN1C","InChI":"InChI=1S/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23)","InChIKey":"MCECSFFXUPEPDB-UHFFFAOYSA-N","Average Mass":377.42,"Monoisotopic Mass":377.11577}
{"CAS":"38953-85-4","Substance Name":"6-C-beta-D-Glucopyranosylapigenin","IUPAC Name":"(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol","Molecular Formula":"C21H20O10","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1","InChIKey":"MYXNWGACZJSMBT-VJXVFPJBSA-N","Average Mass":432.381,"Monoisotopic Mass":432.10565}
{"CAS":"13759-89-2","Substance Name":"Ytterbium bromide (YbBr3)","IUPAC Name":"Ytterbium(3+) tribromide","Molecular Formula":"Br3Yb","SMILES":"Br[Yb](Br)Br","InChI":"InChI=1S/3BrH.Yb/h3*1H;/q;;;+3/p-3","InChIKey":"QNLXXQBCQYDKHD-UHFFFAOYSA-K","Average Mass":412.766,"Monoisotopic Mass":410.69388}
{"CAS":"618-36-0","Substance Name":"(1-Aminoethyl)benzene","IUPAC Name":"1-Phenylethan-1-amine","Molecular Formula":"C8H11N","SMILES":"CC(N)C1=CC=CC=C1","InChI":"InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3","InChIKey":"RQEUFEKYXDPUSK-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"1174395-19-7","Substance Name":"Brodalumab"}
{"CAS":"2062-78-4","Substance Name":"1-(1-(4,4-bis(4-fluorophenyl)butyl)-4-piperidinyl)-1,3-dihydro-2H-Benzimidazol-2-one","IUPAC Name":"1-{1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one","Molecular Formula":"C28H29F2N3O","SMILES":"FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=C1C=CC=C2)C1=CC=C(F)C=C1","InChI":"InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)","InChIKey":"YVUQSNJEYSNKRX-UHFFFAOYSA-N","Average Mass":461.557,"Monoisotopic Mass":461.22787}
{"CAS":"65997-15-1","Substance Name":"Portland cement"}
{"CAS":"77-74-7","Substance Name":"3-Methyl-3-pentanol","IUPAC Name":"3-Methylpentan-3-ol","Molecular Formula":"C6H14O","SMILES":"CCC(C)(O)CC","InChI":"InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3","InChIKey":"FRDAATYAJDYRNW-UHFFFAOYSA-N","Average Mass":102.177,"Monoisotopic Mass":102.10447}
{"CAS":"56-25-7","Substance Name":"Cantharidin","IUPAC Name":"(3aR,7aS)-3a,7a-Dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione","Molecular Formula":"C10H12O4","SMILES":"C[C@]12C3CCC(O3)[C@@]1(C)C(=O)OC2=O","InChI":"InChI=1/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5?,6?,9-,10+","InChIKey":"DHZBEENLJMYSHQ-OBDNUKKENA-N","Average Mass":196.202,"Monoisotopic Mass":196.07356}
{"CAS":"7787-35-1","Substance Name":"Barium manganese oxide (BaMnO4)","Molecular Formula":"BaMnO4","SMILES":"[Ba++].[O-][Mn]([O-])(=O)=O","InChI":"InChI=1S/Ba.Mn.4O/q+2;;;;2*-1","InChIKey":"ZZCNKSMCIZCVDR-UHFFFAOYSA-N","Average Mass":256.261,"Monoisotopic Mass":256.82295}
{"CAS":"355-46-4","Substance Name":"Perfluorohexanesulfonic acid","IUPAC Name":"Tridecafluorohexane-1-sulfonic acid","Molecular Formula":"C6HF13O3S","SMILES":"OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)","InChIKey":"QZHDEAJFRJCDMF-UHFFFAOYSA-N","Average Mass":400.11,"Monoisotopic Mass":399.94388}
{"CAS":"1025216-57-2","Substance Name":"N-[3-[(3S,4R,5R)-3-Butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenyl]-N′-[3-O-(phenylmethyl)-6-O-sulfo-β-D-glucopyranosyl]urea","Molecular Formula":"C38H51N3O12S2","SMILES":"CCCC[C@]1(CC)CS(=O)(=O)C2=CC=C(C=C2[C@H]([C@H]1O)C1=CC=CC(NC(=O)N[C@@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OCC3=CC=CC=C3)[C@H]2O)=C1)N(C)C","InChI":"InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1","InChIKey":"ULVBLFBUTQMAGZ-RTNCXNSASA-N","Average Mass":805.96,"Monoisotopic Mass":805.29142}
{"CAS":"70434-92-3","Substance Name":"Cannabicyclohexanol","IUPAC Name":"2-[(1R,3S)-3-Hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol","Molecular Formula":"C22H36O2","SMILES":"CCCCCCCC(C)(C)C1=CC(O)=C(C=C1)[C@@H]1CCC[C@H](O)C1","InChI":"InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3/t17-,19+/m1/s1","InChIKey":"HNMJDLVMIUDJNH-MJGOQNOKSA-N","Average Mass":332.528,"Monoisotopic Mass":332.27153}
{"CAS":"15630-89-4","Substance Name":"Carbonic acid disodium salt, compd. with hydrogen peroxide (H2O2) (2:3)","IUPAC Name":"Sodium carbonate--hydrogen peroxide (4/2/3)","Molecular Formula":"C2H6Na4O12","SMILES":"[Na+].[Na+].[Na+].[Na+].OO.OO.OO.[O-]C([O-])=O.[O-]C([O-])=O","InChI":"InChI=1S/2CH2O3.4Na.3H2O2/c2*2-1(3)4;;;;;3*1-2/h2*(H2,2,3,4);;;;;3*1-2H/q;;4*+1;;;/p-4","InChIKey":"MSLRPWGRFCKNIZ-UHFFFAOYSA-J","Average Mass":314.017,"Monoisotopic Mass":313.945}
{"CAS":"86508-42-1","Substance Name":"Perfluoro compounds, C5-18"}
{"CAS":"75-24-1","Substance Name":"Aluminum, trimethyl-","IUPAC Name":"Trimethylalumane","Molecular Formula":"C3H9Al","SMILES":"C[Al](C)C","InChI":"InChI=1S/3CH3.Al/h3*1H3;","InChIKey":"JLTRXTDYQLMHGR-UHFFFAOYSA-N","Average Mass":72.087,"Monoisotopic Mass":72.05196}
{"CAS":"20244-86-4","Substance Name":"7-Methylguanosine","IUPAC Name":"7-Methylguanosine","Molecular Formula":"C11H16N5O5","SMILES":"C[N+]1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2","InChI":"InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1","InChIKey":"OGHAROSJZRTIOK-KQYNXXCUSA-O","Average Mass":298.278,"Monoisotopic Mass":298.1146}
{"CAS":"26388-68-1","Substance Name":"2-O-beta-D-Xylopyranosyl-beta-D-glucopyranose","Molecular Formula":"C11H20O10","SMILES":"[H][C@]1(CO)O[C@@H](O)[C@]([H])(O[C@]2([H])OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1","InChIKey":"BUEBVQCTEJTADB-IGQSMMPPSA-N","Average Mass":312.271,"Monoisotopic Mass":312.10565}
{"CAS":"80-70-6","Substance Name":"Guanidine, N,N,N',N'-tetramethyl-","IUPAC Name":"N,N,N',N'-Tetramethylguanidine","Molecular Formula":"C5H13N3","SMILES":"CN(C)C(=N)N(C)C","InChI":"InChI=1S/C5H13N3/c1-7(2)5(6)8(3)4/h6H,1-4H3","InChIKey":"KYVBNYUBXIEUFW-UHFFFAOYSA-N","Average Mass":115.18,"Monoisotopic Mass":115.11095}
{"CAS":"NOCAS_1027695","Substance Name":"Sodium cellulose phosphate"}
{"CAS":"4499-40-5","Substance Name":"Choline salt with theophylline (1:1)","IUPAC Name":"2-Hydroxy-N,N,N-trimethylethan-1-aminium 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide","Molecular Formula":"C12H21N5O3","SMILES":"C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1","InChIKey":"RLANKEDHRWMNRO-UHFFFAOYSA-M","Average Mass":283.332,"Monoisotopic Mass":283.16444}
{"CAS":"12137-25-6","Substance Name":"Rubidium superoxide","Molecular Formula":"O2Rb","SMILES":"[Rb+][O-]=O","InChI":"InChI=1S/O2.Rb/c1-2;","InChIKey":"ZVQKQDAJAZDJQK-UHFFFAOYSA-N","Average Mass":117.466,"Monoisotopic Mass":116.90162}
{"CAS":"25340-17-4","Substance Name":"Diethylbenzene","Molecular Formula":"C10H14","SMILES":"CC*.CCC1=CC=CC=C1 |c:6,8,t:4,m:2:6.7.8|","Average Mass":134.222,"Monoisotopic Mass":134.10955}
{"CAS":"70704-03-9","Substance Name":"Vinconate","IUPAC Name":"Methyl 3-ethyl-2,3,3a,4-tetrahydro-1H-indolo[3,2,1-de][1,5]naphthyridine-6-carboxylate","Molecular Formula":"C18H20N2O2","SMILES":"CCN1CCC2=C3C1CC=C(N3C1=CC=CC=C21)C(=O)OC","InChI":"InChI=1/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3","InChIKey":"JWOSSISWAJNJIA-UHFFFAOYSA-N","Average Mass":296.37,"Monoisotopic Mass":296.15248}
{"CAS":"65527-62-0","Substance Name":"ETH-LAD","IUPAC Name":"N,N,6-Triethyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C21H27N3O","SMILES":"CCN(CC)C(=O)[C@H]1CN(CC)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1","InChI":"InChI=1S/C21H27N3O/c1-4-23(5-2)21(25)15-10-17-16-8-7-9-18-20(16)14(12-22-18)11-19(17)24(6-3)13-15/h7-10,12,15,19,22H,4-6,11,13H2,1-3H3/t15-,19-/m1/s1","InChIKey":"MYNOUXJLOHVSMQ-DNVCBOLYSA-N","Average Mass":337.467,"Monoisotopic Mass":337.21541}
{"CAS":"81956-07-2","Substance Name":"Nupharin A","IUPAC Name":"8,9,10,11,12,13-Hexahydroxy-6,15-dioxo-1-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecine-3,4-diyl bis(3,4,5-trihydroxybenzoate)","Molecular Formula":"C41H30O26","SMILES":"OC1=CC(=CC(O)=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12","InChI":"InChI=1/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2","InChIKey":"ZQYQKZCDCFVYLV-UHFFFAOYSA-N","Average Mass":938.665,"Monoisotopic Mass":938.10253}
{"CAS":"56275-39-9","Substance Name":"Ubiquinol"}
{"CAS":"187870-78-6","Substance Name":"Rimeporide","IUPAC Name":"N-Carbamimidoyl-4,5-di(methanesulfonyl)-2-methylbenzamide","Molecular Formula":"C11H15N3O5S2","SMILES":"CC1=CC(=C(C=C1C(=O)NC(N)=N)S(C)(=O)=O)S(C)(=O)=O","InChI":"InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)","InChIKey":"GROMEQPXDKRRIE-UHFFFAOYSA-N","Average Mass":333.38,"Monoisotopic Mass":333.04531}
{"CAS":"92-31-9","Substance Name":"Tolonium chloride","IUPAC Name":"3-Amino-7-(dimethylamino)-2-methylphenothiazin-5-ium chloride","Molecular Formula":"C15H16ClN3S","SMILES":"[Cl-].CN(C)C1=CC=C2N=C3C=C(C)C(N)=CC3=[S+]C2=C1","InChI":"InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1","InChIKey":"HNONEKILPDHFOL-UHFFFAOYSA-M","Average Mass":305.82,"Monoisotopic Mass":305.07535}
{"CAS":"457612-59-8","Substance Name":"(2S,3S,4R,5R)-3-Amino-5-{6-[(2,5-dichlorobenzyl)amino]-9H-purin-9-yl}-4-hydroxy-N-methyltetrahydro-2-furancarboxamide","IUPAC Name":"(2S,3S,4R,5R)-3-Amino-5-(6-{[(2,5-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-4-hydroxy-N-methyloxolane-2-carboxamide (non-preferred name)","Molecular Formula":"C18H19Cl2N7O3","SMILES":"CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N)N1C=NC2=C1N=CN=C2NCC1=C(Cl)C=CC(Cl)=C1","InChI":"InChI=1S/C18H19Cl2N7O3/c1-22-17(29)14-11(21)13(28)18(30-14)27-7-26-12-15(24-6-25-16(12)27)23-5-8-4-9(19)2-3-10(8)20/h2-4,6-7,11,13-14,18,28H,5,21H2,1H3,(H,22,29)(H,23,24,25)/t11-,13+,14-,18+/m0/s1","InChIKey":"WFRYPIJMCFQCGT-MHMFGPJMSA-N","Average Mass":452.3,"Monoisotopic Mass":451.09264}
{"CAS":"75-69-4","Substance Name":"Trichlorofluoromethane","IUPAC Name":"Trichloro(fluoro)methane","Molecular Formula":"CCl3F","SMILES":"FC(Cl)(Cl)Cl","InChI":"InChI=1S/CCl3F/c2-1(3,4)5","InChIKey":"CYRMSUTZVYGINF-UHFFFAOYSA-N","Average Mass":137.36,"Monoisotopic Mass":135.90496}
{"CAS":"1041767-77-4","Substance Name":"(+)-Versicolamide B","Molecular Formula":"C26H29N3O4","SMILES":"[H][C@]12C[C@]34CCCN3C(=O)C1(C[C@]1(C(=O)NC3=C5C=CC(C)(C)OC5=CC=C13)C2(C)C)NC4=O","InChI":"InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)28-26)9-5-11-29(24)21(26)32/h6-8,10,17H,5,9,11-13H2,1-4H3,(H,27,31)(H,28,30)/t17-,24+,25+,26?/m1/s1","InChIKey":"RNWRZMCJFWSZOX-YWIVWEGJSA-N","Average Mass":447.535,"Monoisotopic Mass":447.21581}
{"CAS":"132-64-9","Substance Name":"Dibenzofuran","IUPAC Name":"Dibenzo[b,d]furan","Molecular Formula":"C12H8O","SMILES":"O1C2=CC=CC=C2C2=C1C=CC=C2","InChI":"InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H","InChIKey":"TXCDCPKCNAJMEE-UHFFFAOYSA-N","Average Mass":168.195,"Monoisotopic Mass":168.05751}
{"CAS":"96096-58-1","Substance Name":"5,6-Dimethoxy-N-methyl-N-(1-methylethyl)-1H-indole-3-ethanamine","Molecular Formula":"C16H24N2O2","SMILES":"COC1=CC2=C(C=C1OC)C(CCN(C)C(C)C)=CN2","InChI":"InChI=1S/C16H24N2O2/c1-11(2)18(3)7-6-12-10-17-14-9-16(20-5)15(19-4)8-13(12)14/h8-11,17H,6-7H2,1-5H3","InChIKey":"XXWWFLAMFUOAQG-UHFFFAOYSA-N","Average Mass":276.38,"Monoisotopic Mass":276.18378}
{"CAS":"3884-47-7","Substance Name":"6,8-Bis(sulfanyl)octanamide","IUPAC Name":"6,8-Bis(sulfanyl)octanamide","Molecular Formula":"C8H17NOS2","SMILES":"NC(=O)CCCCC(S)CCS","InChI":"InChI=1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)","InChIKey":"VLYUGYAKYZETRF-UHFFFAOYSA-N","Average Mass":207.35,"Monoisotopic Mass":207.07516}
{"CAS":"2385-87-7","Substance Name":"d-Lysergic acid pyrrolidide","IUPAC Name":"(6-Methyl-9,10-didehydroergolin-8beta-yl)(pyrrolidin-1-yl)methanone","Molecular Formula":"C20H23N3O","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N1CCCC1","InChI":"InChI=1S/C20H23N3O/c1-22-12-14(20(24)23-7-2-3-8-23)9-16-15-5-4-6-17-19(15)13(11-21-17)10-18(16)22/h4-6,9,11,14,18,21H,2-3,7-8,10,12H2,1H3/t14-,18-/m1/s1","InChIKey":"SETDYMMXQQXCRP-RDTXWAMCSA-N","Average Mass":321.424,"Monoisotopic Mass":321.18411}
{"CAS":"118552-63-9","Substance Name":"Alprenoxime","Molecular Formula":"C15H22N2O2","SMILES":"CC(C)NCC(COC1=CC=CC=C1CC=C)=NO","InChI":"InChI=1S/C15H22N2O2/c1-4-7-13-8-5-6-9-15(13)19-11-14(17-18)10-16-12(2)3/h4-6,8-9,12,16,18H,1,7,10-11H2,2-3H3","InChIKey":"XFQFSSGNEFUEPA-UHFFFAOYSA-N","Average Mass":262.353,"Monoisotopic Mass":262.16813}
{"CAS":"2529-45-5","Substance Name":"Flurogestone acetate","IUPAC Name":"9-Fluoro-11beta-hydroxy-3,20-dioxopregn-4-en-17-yl acetate","Molecular Formula":"C23H31FO5","SMILES":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(C)=O","InChI":"InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1","InChIKey":"JKQQZJHNUVDHKP-FQJIPJFPSA-N","Average Mass":406.494,"Monoisotopic Mass":406.21555}
{"CAS":"NOCAS_1337054","Substance Name":"1-Iodo-1,2,2-triphenylethene","Molecular Formula":"C20H15I","SMILES":"IC(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H15I/c21-20(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15H","InChIKey":"DVJCEGLTPUEWNX-UHFFFAOYSA-N","Average Mass":382.244,"Monoisotopic Mass":382.02185}
{"CAS":"19381-50-1","Substance Name":"C.I. Acid Green 1","IUPAC Name":"Iron(3+) sodium 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate (1/3/3)","Molecular Formula":"C30H15FeN3Na3O15S3","SMILES":"[Na+].[Na+].[Na+].[Fe+3].[O-]N=C1C(=O)C=CC2=C1C=CC(=C2)S([O-])(=O)=O.[O-]N=C1C(=O)C=CC2=C1C=CC(=C2)S([O-])(=O)=O.[O-]N=C1C(=O)C=CC2=C1C=CC(=C2)S([O-])(=O)=O","InChI":"InChI=1S/3C10H7NO5S.Fe.3Na/c3*12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13;;;;/h3*1-5,13H,(H,14,15,16);;;;/q;;;+3;3*+1/p-6/b11-10+;11-10-;;;;;","InChIKey":"ZHHKVLCBIBQGKO-HVBBDIOSSA-H","Average Mass":878.45,"Monoisotopic Mass":877.87077}
{"CAS":"16545-11-2","Substance Name":"Guamecycline","Molecular Formula":"C29H38N8O8","SMILES":"[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CC1)C(=N)NC(N)=N)=C(O)[C@H]2N(C)C","InChI":"InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38,40-41,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)/t14-,15-,20-,28+,29-/m0/s1","InChIKey":"DIRJDIBCAHCCFL-AQFAATAFSA-N","Average Mass":626.671,"Monoisotopic Mass":626.28126}
{"CAS":"65441-59-0","Substance Name":"Cucurbitane","IUPAC Name":"(4R)-9alpha,10,14-Trimethyl-8beta-4,9-cyclo-9,10-secocholestane","Molecular Formula":"C30H54","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@]3([H])CCC4[C@@]([H])(CCCC4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-16-18-30(8)26-15-14-24-25(13-10-17-27(24,4)5)28(26,6)19-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24?,25-,26-,28+,29-,30+/m1/s1","InChIKey":"ZYZJWAJOTPNVPI-ZVBSCDOUSA-N","Average Mass":414.762,"Monoisotopic Mass":414.42255}
{"CAS":"82868-10-8","Substance Name":"Arsenic oxybromide","Molecular Formula":"AsBrO","SMILES":"Br[As]=O","InChI":"InChI=1S/AsBrO/c2-1-3","InChIKey":"BYYLFQOFBMHMSU-UHFFFAOYSA-N","Average Mass":170.825,"Monoisotopic Mass":169.83485}
{"CAS":"110913-86-5","Substance Name":"N1-[[3-[[(Dimethylamino)carbonyl]oxy]-2-pyridinyl]methyl]-N1,N1,N10,N10,N10-pentamethyl-1,10-decanediaminium bromide (1:2)","Molecular Formula":"C24H46Br2N4O2","SMILES":"[Br-].[Br-].CN(C)C(=O)OC1=C(C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C)N=CC=C1","InChI":"InChI=1S/C24H46N4O2.2BrH/c1-26(2)24(29)30-23-17-16-18-25-22(23)21-28(6,7)20-15-13-11-9-8-10-12-14-19-27(3,4)5;;/h16-18H,8-15,19-21H2,1-7H3;2*1H/q+2;;/p-2","InChIKey":"SMYJBWHIVMYSPG-UHFFFAOYSA-L","Average Mass":582.466,"Monoisotopic Mass":580.19875}
{"CAS":"3639-19-8","Substance Name":"Difetarsone [INN:BAN:DCF]","IUPAC Name":"[Ethane-1,2-diylbis(azanediyl-4,1-phenylene)]bis(arsonic acid)","Molecular Formula":"C14H18As2N2O6","SMILES":"O[As](O)(=O)C1=CC=C(NCCNC2=CC=C(C=C2)[As](O)(O)=O)C=C1","InChI":"InChI=1S/C14H18As2N2O6/c19-15(20,21)11-1-5-13(6-2-11)17-9-10-18-14-7-3-12(4-8-14)16(22,23)24/h1-8,17-18H,9-10H2,(H2,19,20,21)(H2,22,23,24)","InChIKey":"YQVALJGIKVYRNI-UHFFFAOYSA-N","Average Mass":460.149,"Monoisotopic Mass":459.95968}
{"CAS":"20859-73-8","Substance Name":"Aluminum phosphide","Molecular Formula":"AlP","SMILES":"[Al+3].[P-3]","InChI":"InChI=1S/Al.P/q+3;-3","InChIKey":"PGCGUUGEUBFBPP-UHFFFAOYSA-N","Average Mass":57.9553,"Monoisotopic Mass":57.9553}
{"CAS":"14484-64-1","Substance Name":"Ferbam","IUPAC Name":"Iron(3+) tris(dimethylcarbamodithioate)","Molecular Formula":"C9H18FeN3S6","SMILES":"[Fe+3].CN(C)C([S-])=S.CN(C)C([S-])=S.CN(C)C([S-])=S","InChI":"InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3","InChIKey":"WHDGWKAJBYRJJL-UHFFFAOYSA-K","Average Mass":416.47,"Monoisotopic Mass":415.91744}
{"CAS":"1189541-98-7","Substance Name":"Sarilumab"}
{"CAS":"70433-02-2","Substance Name":"Duador","IUPAC Name":"(4aS,4bR,6aS,8S,10aS,10bS,12aS)-1,1,10a,12a-Tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)octadecahydronaphtho[2,1-f]quinolin-1-ium dibromide","Molecular Formula":"C26H48Br2N2","SMILES":"[Br-].[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CCC[N+]4(C)C)[C@@]1(C)CC[C@@H](C2)[N+]1(C)CCCC1","InChI":"InChI=1S/C26H48N2.2BrH/c1-25-14-12-21(28(5)17-6-7-18-28)19-20(25)10-11-22-23(25)13-15-26(2)24(22)9-8-16-27(26,3)4;;/h20-24H,6-19H2,1-5H3;2*1H/q+2;;/p-2/t20-,21-,22+,23-,24-,25-,26-;;/m0../s1","InChIKey":"PDNBZMXDIQRBBZ-SPPKVZINSA-L","Average Mass":548.492,"Monoisotopic Mass":546.21843}
{"CAS":"127296-09-7","Substance Name":"Tetracyclo[2.2.0.02,5.03,6]hexane","Molecular Formula":"C6H6","SMILES":"C12C3C4C1C3C24","InChI":"InChI=1S/C6H6/c1-2-5-3(1)6(2)4(1)5/h1-6H","InChIKey":"GXPNORVYYCJOAP-UHFFFAOYSA-N","Average Mass":78.114,"Monoisotopic Mass":78.04695}
{"CAS":"7778-50-9","Substance Name":"Potassium dichromate","IUPAC Name":"Dipotassium mu-oxido(hexaoxido)dichromate(4-)","Molecular Formula":"Cr2K2O7","SMILES":"[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O","InChI":"InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1","InChIKey":"KMUONIBRACKNSN-UHFFFAOYSA-N","Average Mass":294.182,"Monoisotopic Mass":293.77283}
{"CAS":"132-60-5","Substance Name":"Cinchophen","IUPAC Name":"2-Phenylquinoline-4-carboxylic acid","Molecular Formula":"C16H11NO2","SMILES":"OC(=O)C1=C2C=CC=CC2=NC(=C1)C1=CC=CC=C1","InChI":"InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)","InChIKey":"YTRMTPPVNRALON-UHFFFAOYSA-N","Average Mass":249.269,"Monoisotopic Mass":249.07898}
{"CAS":"6785-62-2","Substance Name":"19-Nortestosterone 17-hemisuccinate","IUPAC Name":"4-Oxo-4-[(3-oxoestr-4-en-17beta-yl)oxy]butanoic acid","Molecular Formula":"C22H30O5","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCC(O)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19-,22-/m0/s1","InChIKey":"IRQUJNVGEAJGSD-WUOGMODZSA-N","Average Mass":374.477,"Monoisotopic Mass":374.20932}
{"CAS":"1971007-89-2","Substance Name":"L-Valine, N-[[1-(5-fluoropentyl)-1H-indazol-3-yl]carbonyl]-3-methyl-, methyl ester","IUPAC Name":"Methyl N-[1-(5-fluoropentyl)-1H-indazole-3-carbonyl]-3-methyl-L-valinate","Molecular Formula":"C20H28FN3O3","SMILES":"COC(=O)[C@@H](NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)(C)C","InChI":"InChI=1S/C20H28FN3O3/c1-20(2,3)17(19(26)27-4)22-18(25)16-14-10-6-7-11-15(14)24(23-16)13-9-5-8-12-21/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,22,25)/t17-/m1/s1","InChIKey":"PWEKNGSNNAKWBL-QGZVFWFLSA-N","Average Mass":377.46,"Monoisotopic Mass":377.21147}
{"CAS":"NOCAS_1018407","Substance Name":"4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide","IUPAC Name":"4-[(4-Benzyl-2,5-dimethylpiperazin-1-yl)(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide","Molecular Formula":"C31H39N3O2","SMILES":"CCN(CC)C(=O)C1=CC=C(C=C1)C(N1CC(C)N(CC2=CC=CC=C2)CC1C)C1=CC(O)=CC=C1","InChI":"InChI=1/C31H39N3O2/c1-5-32(6-2)31(36)27-17-15-26(16-18-27)30(28-13-10-14-29(35)19-28)34-21-23(3)33(20-24(34)4)22-25-11-8-7-9-12-25/h7-19,23-24,30,35H,5-6,20-22H2,1-4H3","InChIKey":"PQMGDEIHRXQPCQ-UHFFFAOYSA-N","Average Mass":485.672,"Monoisotopic Mass":485.30423}
{"CAS":"6556-11-2","Substance Name":"Inositol niacinate","IUPAC Name":"(1R,2S,3r,4R,5S,6s)-Cyclohexane-1,2,3,4,5,6-hexayl hexapyridine-3-carboxylate","Molecular Formula":"C42H30N6O12","SMILES":"O=C(O[C@H]1[C@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@@H]1OC(=O)C1=CC=CN=C1)C1=CC=CN=C1","InChI":"InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-","InChIKey":"MFZCIDXOLLEMOO-GYSGTQPESA-N","Average Mass":810.732,"Monoisotopic Mass":810.19217}
{"CAS":"95-65-8","Substance Name":"3,4-Dimethylphenol","IUPAC Name":"3,4-Dimethylphenol","Molecular Formula":"C8H10O","SMILES":"CC1=C(C)C=C(O)C=C1","InChI":"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","InChIKey":"YCOXTKKNXUZSKD-UHFFFAOYSA-N","Average Mass":122.167,"Monoisotopic Mass":122.07317}
{"CAS":"2104-64-5","Substance Name":"EPN","IUPAC Name":"O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate","Molecular Formula":"C14H14NO4PS","SMILES":"CCOP(=S)(OC1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1","InChI":"InChI=1/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3","InChIKey":"AIGRXSNSLVJMEA-UHFFFAOYSA-N","Average Mass":323.3,"Monoisotopic Mass":323.03812}
{"CAS":"50-10-2","Substance Name":"Oxyphenonium bromide","IUPAC Name":"2-{[Cyclohexyl(hydroxy)phenylacetyl]oxy}-N,N-diethyl-N-methylethan-1-aminium bromide","Molecular Formula":"C21H34BrNO3","SMILES":"[Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1","InChIKey":"UKLQXHUGTKWPSR-UHFFFAOYSA-M","Average Mass":428.411,"Monoisotopic Mass":427.17221}
{"CAS":"61789-92-2","Substance Name":"Mastic (resin)"}
{"CAS":"156727-74-1","Substance Name":"4-[(R)-[(2S,5R)-2,5-Dimethyl-4-(2-propen-1-yl)-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide","IUPAC Name":"4-[(R)-[(2S,5R)-2,5-Dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide","Molecular Formula":"C28H39N3O2","SMILES":"CCN(CC)C(=O)C1=CC=C(C=C1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)C1=CC=CC(OC)=C1","InChI":"InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1","InChIKey":"KQWVAUSXZDRQPZ-UMTXDNHDSA-N","Average Mass":449.639,"Monoisotopic Mass":449.30423}
{"CAS":"841205-47-8","Substance Name":"Enobosarm","IUPAC Name":"(2S)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide","Molecular Formula":"C19H14F3N3O3","SMILES":"C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F","InChI":"InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1","InChIKey":"JNGVJMBLXIUVRD-SFHVURJKSA-N","Average Mass":389.334,"Monoisotopic Mass":389.09873}
{"CAS":"64584-34-5","Substance Name":"2,5-Dimethoxy-4-iodoamphetamine","IUPAC Name":"1-(4-Iodo-2,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C11H16INO2","SMILES":"COC1=CC(I)=C(OC)C=C1CC(C)N","InChI":"InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3","InChIKey":"BGMZUEKZENQUJY-UHFFFAOYSA-N","Average Mass":321.158,"Monoisotopic Mass":321.02257}
{"CAS":"2579-20-6","Substance Name":"1,3-Cyclohexanedimethanamine","IUPAC Name":"(Cyclohexane-1,3-diyl)dimethanamine","Molecular Formula":"C8H18N2","SMILES":"NCC1CCCC(CN)C1","InChI":"InChI=1/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2","InChIKey":"QLBRROYTTDFLDX-UHFFFAOYSA-N","Average Mass":142.246,"Monoisotopic Mass":142.147}
{"CAS":"14409-72-4","Substance Name":"26-(4-Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol","IUPAC Name":"26-(4-Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol","Molecular Formula":"C33H60O10","SMILES":"CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1","InChI":"InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3","InChIKey":"FBWNMEQMRUMQSO-UHFFFAOYSA-N","Average Mass":616.833,"Monoisotopic Mass":616.41865}
{"CAS":"56-40-6","Substance Name":"Glycine","IUPAC Name":"Glycine","Molecular Formula":"C2H5NO2","SMILES":"NCC(O)=O","InChI":"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","InChIKey":"DHMQDGOQFOQNFH-UHFFFAOYSA-N","Average Mass":75.067,"Monoisotopic Mass":75.03203}
{"CAS":"58846-77-8","Substance Name":"Decyl beta-D-glucopyranoside","IUPAC Name":"Decyl beta-D-glucopyranoside","Molecular Formula":"C16H32O6","SMILES":"CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16-/m1/s1","InChIKey":"JDRSMPFHFNXQRB-IBEHDNSVSA-N","Average Mass":320.426,"Monoisotopic Mass":320.21989}
{"CAS":"12067-06-0","Substance Name":"Rhodium(III) sulfide","IUPAC Name":"Rhodium(3+) sulfide (2/3)","Molecular Formula":"Rh2S3","SMILES":"[S--].[S--].[S--].[Rh+3].[Rh+3]","InChI":"InChI=1S/2Rh.3S/q2*+3;3*-2","InChIKey":"ILLXJAWVPNCIFC-UHFFFAOYSA-N","Average Mass":301.99,"Monoisotopic Mass":301.72721}
{"CAS":"2580-78-1","Substance Name":"Reactive Blue 19","IUPAC Name":"Disodium 1-amino-9,10-dioxo-4-{3-[2-(sulfonatooxy)ethanesulfonyl]anilino}-9,10-dihydroanthracene-2-sulfonate","Molecular Formula":"C22H16N2Na2O11S3","SMILES":"[Na+].[Na+].NC1=C(C=C(NC2=CC(=CC=C2)S(=O)(=O)CCOS([O-])(=O)=O)C2=C1C(=O)C1=C(C=CC=C1)C2=O)S([O-])(=O)=O","InChI":"InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2","InChIKey":"KUIXZSYWBHSYCN-UHFFFAOYSA-L","Average Mass":626.53,"Monoisotopic Mass":625.97116}
{"CAS":"564-36-3","Substance Name":"N-[10b-Hydroxy-3,6-dioxo-2,5-di(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid","IUPAC Name":"N-[10b-Hydroxy-3,6-dioxo-2,5-di(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid","Molecular Formula":"C31H39N5O5","SMILES":"CC(C)C1N2C(=O)C(OC2(O)C2CCCN2C1=O)(N=C(O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1)C(C)C","InChI":"InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)","InChIKey":"UJYGDMFEEDNVBF-UHFFFAOYSA-N","Average Mass":561.683,"Monoisotopic Mass":561.29512}
{"CAS":"136706-32-6","Substance Name":"2,4,5-Trihydroxymethamphetamine","IUPAC Name":"5-[(2S)-2-(Methylamino)propyl]benzene-1,2,4-triol","Molecular Formula":"C10H15NO3","SMILES":"CN[C@@H](C)CC1=C(O)C=C(O)C(O)=C1","InChI":"InChI=1S/C10H15NO3/c1-6(11-2)3-7-4-9(13)10(14)5-8(7)12/h4-6,11-14H,3H2,1-2H3/t6-/m0/s1","InChIKey":"YTALUFDCWBLHNU-LURJTMIESA-N","Average Mass":197.234,"Monoisotopic Mass":197.10519}
{"CAS":"29443-41-2","Substance Name":"Benzeneacetaldehyde hydrazone","IUPAC Name":"(2-Phenylethylidene)hydrazine","Molecular Formula":"C8H10N2","SMILES":"NN=CCC1=CC=CC=C1","InChI":"InChI=1S/C8H10N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,7H,6,9H2","InChIKey":"RUZSWLOEFLRSGJ-UHFFFAOYSA-N","Average Mass":134.182,"Monoisotopic Mass":134.0844}
{"CAS":"68-42-8","Substance Name":"Tetrahydrocorticosterone","IUPAC Name":"3alpha,11beta,21-Trihydroxy-5beta-pregnan-20-one","Molecular Formula":"C21H34O4","SMILES":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1","InChIKey":"RHQQHZQUAMFINJ-DTDWNVJFSA-N","Average Mass":350.499,"Monoisotopic Mass":350.24571}
{"CAS":"71-91-0","Substance Name":"Tetraethylammonium bromide","IUPAC Name":"N,N,N-Triethylethanaminium bromide","Molecular Formula":"C8H20BrN","SMILES":"[Br-].CC[N+](CC)(CC)CC","InChI":"InChI=1S/C8H20N.BrH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1","InChIKey":"HWCKGOZZJDHMNC-UHFFFAOYSA-M","Average Mass":210.159,"Monoisotopic Mass":209.07791}
{"CAS":"127506-99-4","Substance Name":"N,5-Dimethyl-N-(1-methylethyl)-1H-indole-3-ethanamine","IUPAC Name":"N-Methyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propan-2-amine","Molecular Formula":"C15H22N2","SMILES":"CC(C)N(C)CCC1=CNC2=CC=C(C)C=C12","InChI":"InChI=1S/C15H22N2/c1-11(2)17(4)8-7-13-10-16-15-6-5-12(3)9-14(13)15/h5-6,9-11,16H,7-8H2,1-4H3","InChIKey":"SDMXVRZAGORZLX-UHFFFAOYSA-N","Average Mass":230.355,"Monoisotopic Mass":230.1783}
{"CAS":"10161-33-8","Substance Name":"17beta-Trenbolone","IUPAC Name":"17beta-Hydroxyestra-4,9,11-trien-3-one","Molecular Formula":"C18H22O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1","InChIKey":"MEHHPFQKXOUFFV-OWSLCNJRSA-N","Average Mass":270.372,"Monoisotopic Mass":270.16198}
{"CAS":"94497-51-5","Substance Name":"Tamibarotene","IUPAC Name":"4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid","Molecular Formula":"C22H25NO3","SMILES":"CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2","InChI":"InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)","InChIKey":"MUTNCGKQJGXKEM-UHFFFAOYSA-N","Average Mass":351.446,"Monoisotopic Mass":351.18344}
{"CAS":"127126-21-0","Substance Name":"(7S)-7-(Dipropylamino)-4-fluoro-5,6,7,8-tetrahydro-1-naphthalenol","IUPAC Name":"(7S)-7-(Dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol","Molecular Formula":"C16H24FNO","SMILES":"CCCN(CCC)[C@H]1CCC2=C(C1)C(O)=CC=C2F","InChI":"InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/t12-/m0/s1","InChIKey":"FNKBVTBXFLSTPB-LBPRGKRZSA-N","Average Mass":265.372,"Monoisotopic Mass":265.18419}
{"CAS":"133-90-4","Substance Name":"Chloramben","IUPAC Name":"3-Amino-2,5-dichlorobenzoic acid","Molecular Formula":"C7H5Cl2NO2","SMILES":"NC1=C(Cl)C(=CC(Cl)=C1)C(O)=O","InChI":"InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)","InChIKey":"HSSBORCLYSCBJR-UHFFFAOYSA-N","Average Mass":206.02,"Monoisotopic Mass":204.96973}
{"CAS":"13708-85-5","Substance Name":"Disodium phosphite","IUPAC Name":"Disodium phosphonate","Molecular Formula":"HNa2O3P","SMILES":"[Na+].[Na+].[O-]P([O-])=O","InChI":"InChI=1S/2Na.H3O3P/c;;1-4(2)3/h;;4H,(H2,1,2,3)/q2*+1;/p-2","InChIKey":"YPPQYORGOMWNMX-UHFFFAOYSA-L","Average Mass":125.958,"Monoisotopic Mass":125.94587}
{"CAS":"3153-83-1","Substance Name":"Spinacetin","IUPAC Name":"3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O8","SMILES":"COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O","InChI":"InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3","InChIKey":"XWIDINOKCRFVHQ-UHFFFAOYSA-N","Average Mass":346.291,"Monoisotopic Mass":346.06887}
{"CAS":"1446-61-3","Substance Name":"Dehydroabietylamine","IUPAC Name":"Abieta-8(14),9(11),12-trien-18-amine","Molecular Formula":"C20H31N","SMILES":"[H][C@@]12CCC3=CC(=CC=C3[C@@]1(C)CCC[C@@]2(C)CN)C(C)C","InChI":"InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1","InChIKey":"JVVXZOOGOGPDRZ-SLFFLAALSA-N","Average Mass":285.475,"Monoisotopic Mass":285.24565}
{"CAS":"93-35-6","Substance Name":"Umbelliferone","IUPAC Name":"7-Hydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C9H6O3","SMILES":"OC1=CC=C2C=CC(=O)OC2=C1","InChI":"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H","InChIKey":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","Average Mass":162.144,"Monoisotopic Mass":162.03169}
{"CAS":"91406-11-0","Substance Name":"Esuprone","IUPAC Name":"3,4-Dimethyl-2-oxo-2H-1-benzopyran-7-yl ethanesulfonate","Molecular Formula":"C13H14O5S","SMILES":"CCS(=O)(=O)OC1=CC2=C(C=C1)C(C)=C(C)C(=O)O2","InChI":"InChI=1S/C13H14O5S/c1-4-19(15,16)18-10-5-6-11-8(2)9(3)13(14)17-12(11)7-10/h5-7H,4H2,1-3H3","InChIKey":"CHDGAVDQRSPBTA-UHFFFAOYSA-N","Average Mass":282.31,"Monoisotopic Mass":282.0562}
{"CAS":"63-98-9","Substance Name":"Phenacemide","IUPAC Name":"N-Carbamoyl-2-phenylacetamide","Molecular Formula":"C9H10N2O2","SMILES":"NC(=O)NC(=O)CC1=CC=CC=C1","InChI":"InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)","InChIKey":"XPFRXWCVYUEORT-UHFFFAOYSA-N","Average Mass":178.191,"Monoisotopic Mass":178.07423}
{"CAS":"13246-32-7","Substance Name":"2-Phenylene-bis-dimethylarsine","IUPAC Name":"(1,2-Phenylene)bis(dimethylarsane)","Molecular Formula":"C10H16As2","SMILES":"C[As](C)C1=CC=CC=C1[As](C)C","InChI":"InChI=1S/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3","InChIKey":"HUBWRAMPQVYBRS-UHFFFAOYSA-N","Average Mass":286.081,"Monoisotopic Mass":285.96839}
{"CAS":"851728-60-4","Substance Name":"PF-514273","IUPAC Name":"2-(2-Chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro-2H-pyrazolo[3,4-f][1,4]oxazepin-8(5H)-one","Molecular Formula":"C21H17Cl2F2N3O2","SMILES":"CC(F)(F)CN1CCOC2=C(N(N=C2C1=O)C1=CC=CC=C1Cl)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3","InChIKey":"FJMQJSUOOGOWBD-UHFFFAOYSA-N","Average Mass":452.28,"Monoisotopic Mass":451.06659}
{"CAS":"180003-17-2","Substance Name":"Oleoyl-estrone","IUPAC Name":"17-Oxoestra-1(10),2,4-trien-3-yl (9Z)-octadec-9-enoate","Molecular Formula":"C36H54O3","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(=O)OC1=CC=C2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCC2=C1","InChI":"InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1","InChIKey":"IMIPDPVHGGHVNH-YWVHRCQQSA-N","Average Mass":534.825,"Monoisotopic Mass":534.4073}
{"CAS":"98079-51-7","Substance Name":"Lomefloxacin","IUPAC Name":"1-Ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C17H19F2N3O3","SMILES":"CCN1C=C(C(O)=O)C(=O)C2=C1C(F)=C(N1CCNC(C)C1)C(F)=C2","InChI":"InChI=1/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)","InChIKey":"ZEKZLJVOYLTDKK-UHFFFAOYSA-N","Average Mass":351.354,"Monoisotopic Mass":351.13945}
{"CAS":"491-67-8","Substance Name":"Baicalein","IUPAC Name":"5,6,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O5","SMILES":"OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC=CC=C1","InChI":"InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H","InChIKey":"FXNFHKRTJBSTCS-UHFFFAOYSA-N","Average Mass":270.24,"Monoisotopic Mass":270.05282}
{"CAS":"65995-63-3","Substance Name":"Punicalagin","IUPAC Name":"1,2,3,12,13,14-Hexahydroxy-5,10-dioxo-8-[3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0~2,7~.0~15,20~.0~21,30~.0~24,29~.0~28,33~]pentatriaconta-\n1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]-5,7,8,10-tetrahydrodibenzo[f,h][1,4]dioxecine-7-carbaldehyde (non-preferred name)","Molecular Formula":"C48H28O30","SMILES":"OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C(O)C(O)=C(C5=C4C3=C(OC5=O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C=O","InChI":"InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2","InChIKey":"SKNLUADAGHCXKF-UHFFFAOYSA-N","Average Mass":1084.722,"Monoisotopic Mass":1084.06654}
{"CAS":"7787-60-2","Substance Name":"Bismuthine, trichloro-","IUPAC Name":"Trichlorobismuthane","Molecular Formula":"BiCl3","SMILES":"Cl[Bi](Cl)Cl","InChI":"InChI=1S/Bi.3ClH/h;3*1H/q+3;;;/p-3","InChIKey":"JHXKRIRFYBPWGE-UHFFFAOYSA-K","Average Mass":315.33,"Monoisotopic Mass":313.88696}
{"CAS":"615-58-7","Substance Name":"2,4-Dibromophenol","IUPAC Name":"2,4-Dibromophenol","Molecular Formula":"C6H4Br2O","SMILES":"OC1=C(Br)C=C(Br)C=C1","InChI":"InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H","InChIKey":"FAXWFCTVSHEODL-UHFFFAOYSA-N","Average Mass":251.905,"Monoisotopic Mass":249.86289}
{"CAS":"7553-56-2","Substance Name":"Iodine","IUPAC Name":"Iodine","Molecular Formula":"I2","SMILES":"II","InChI":"InChI=1S/I2/c1-2","InChIKey":"PNDPGZBMCMUPRI-UHFFFAOYSA-N","Average Mass":253.80894,"Monoisotopic Mass":253.80894}
{"CAS":"146961-76-4","Substance Name":"Alatrofloxacin","IUPAC Name":"L-Alanyl-N-{(1R,5S,6s)-3-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl}-L-alaninamide","Molecular Formula":"C26H25F3N6O5","SMILES":"C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2CN(C[C@@H]12)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O","InChI":"InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20+/m0/s1","InChIKey":"UUZPPAMZDFLUHD-VUJLHGSVSA-N","Average Mass":558.518,"Monoisotopic Mass":558.18385}
{"CAS":"869384-16-7","Substance Name":"Tetraazidomethane","IUPAC Name":"Tetraazidomethane","Molecular Formula":"CN12","SMILES":"[N-]=[N+]=NC(N=[N+]=[N-])(N=[N+]=[N-])N=[N+]=[N-]","InChI":"InChI=1S/CN12/c2-10-6-1(7-11-3,8-12-4)9-13-5","InChIKey":"PGNZIEKVQCKOBT-UHFFFAOYSA-N","Average Mass":180.095,"Monoisotopic Mass":180.03689}
{"CAS":"13770-18-8","Substance Name":"Perchloric acid, copper(2+) salt (2:1)","IUPAC Name":"Copper(2+) diperchlorate","Molecular Formula":"Cl2CuO8","SMILES":"[Cu++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/2ClHO4.Cu/c2*2-1(3,4)5;/h2*(H,2,3,4,5);/q;;+2/p-2","InChIKey":"YRNNKGFMTBWUGL-UHFFFAOYSA-L","Average Mass":262.44,"Monoisotopic Mass":260.82662}
{"CAS":"9005-32-7","Substance Name":"Alginic acid"}
{"CAS":"119-38-0","Substance Name":"Isolane","IUPAC Name":"3-Methyl-1-(propan-2-yl)-1H-pyrazol-5-yl dimethylcarbamate","Molecular Formula":"C10H17N3O2","SMILES":"CC(C)N1N=C(C)C=C1OC(=O)N(C)C","InChI":"InChI=1S/C10H17N3O2/c1-7(2)13-9(6-8(3)11-13)15-10(14)12(4)5/h6-7H,1-5H3","InChIKey":"RNNBHZYEKNHLKT-UHFFFAOYSA-N","Average Mass":211.265,"Monoisotopic Mass":211.13208}
{"CAS":"7003-89-6","Substance Name":"Chlormequat","IUPAC Name":"2-Chloro-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C5H13ClN","SMILES":"C[N+](C)(C)CCCl","InChI":"InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1","InChIKey":"JUZXDNPBRPUIOR-UHFFFAOYSA-N","Average Mass":122.62,"Monoisotopic Mass":122.0731}
{"CAS":"473-06-3","Substance Name":"Chrysanthenone","IUPAC Name":"2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-one","Molecular Formula":"C10H14O","SMILES":"CC1=CCC2C(=O)C1C2(C)C","InChI":"InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3","InChIKey":"IECBDTGWSQNQID-UHFFFAOYSA-N","Average Mass":150.221,"Monoisotopic Mass":150.10447}
{"CAS":"557-34-6","Substance Name":"Zinc acetate","IUPAC Name":"Zinc diacetate","Molecular Formula":"C4H6O4Zn","SMILES":"[Zn++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"DJWUNCQRNNEAKC-UHFFFAOYSA-L","Average Mass":183.47,"Monoisotopic Mass":181.95575}
{"CAS":"18556-27-9","Substance Name":"Cyclanoline","IUPAC Name":"(7S,13aS)-2,9-Dihydroxy-3,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-7-ium","Molecular Formula":"C20H24NO4","SMILES":"COC1=C(O)C=C2[C@@H]3CC4=C(C[N@+]3(C)CCC2=C1)C(O)=C(OC)C=C4","InChI":"InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1","InChIKey":"LKLWVKCEYSPQHL-KKSFZXQISA-O","Average Mass":342.414,"Monoisotopic Mass":342.16998}
{"CAS":"1801338-27-1","Substance Name":"5F-ADBICA","Molecular Formula":"C20H28FN3O2","SMILES":"CC(C)(C)[C@H](NC(=O)C1=CN(CCCCCF)C2=C1C=CC=C2)C(N)=O","InChI":"InChI=1S/C20H28FN3O2/c1-20(2,3)17(18(22)25)23-19(26)15-13-24(12-8-4-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,4,7-8,11-12H2,1-3H3,(H2,22,25)(H,23,26)/t17-/m1/s1","InChIKey":"ITZSOCZDFSHNCL-QGZVFWFLSA-N","Average Mass":361.461,"Monoisotopic Mass":361.21656}
{"CAS":"59-98-3","Substance Name":"Tolazoline","IUPAC Name":"2-Benzyl-4,5-dihydro-1H-imidazole","Molecular Formula":"C10H12N2","SMILES":"C(C1=NCCN1)C1=CC=CC=C1","InChI":"InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)","InChIKey":"JIVZKJJQOZQXQB-UHFFFAOYSA-N","Average Mass":160.22,"Monoisotopic Mass":160.10005}
{"CAS":"75245-23-7","Substance Name":"3,4-Bis(1,1-dimethylethyl)-2,2,5,5-tetramethyl-3-hexene","IUPAC Name":"3,4-Di-tert-butyl-2,2,5,5-tetramethylhex-3-ene","Molecular Formula":"C18H36","SMILES":"CC(C)(C)C(=C(C(C)(C)C)C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C18H36/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11)12/h1-12H3","InChIKey":"WXTSAYDLWHISDR-UHFFFAOYSA-N","Average Mass":252.486,"Monoisotopic Mass":252.2817}
{"CAS":"829-85-6","Substance Name":"Diphenylphosphine","IUPAC Name":"Diphenylphosphane","Molecular Formula":"C12H11P","SMILES":"P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H11P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H","InChIKey":"GPAYUJZHTULNBE-UHFFFAOYSA-N","Average Mass":186.194,"Monoisotopic Mass":186.05984}
{"CAS":"34097-16-0","Substance Name":"Clocortolone pivalate","IUPAC Name":"9-Chloro-6alpha-fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate","Molecular Formula":"C27H36ClFO5","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C","InChI":"InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1","InChIKey":"SXYZQZLHAIHKKY-GSTUPEFVSA-N","Average Mass":495.03,"Monoisotopic Mass":494.22353}
{"CAS":"61281-38-7","Substance Name":"1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene","IUPAC Name":"1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene","Molecular Formula":"C24H32O6","SMILES":"COC1=C(OC)C(OC)=C2C(CC(C)C(C)CC3=CC(OC)=C(OC)C(OC)=C23)=C1","InChI":"InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3","InChIKey":"JEJFTTRHGBKKEI-UHFFFAOYSA-N","Average Mass":416.514,"Monoisotopic Mass":416.21989}
{"CAS":"36794-52-2","Substance Name":"Diphenidine","IUPAC Name":"1-(1,2-Diphenylethyl)piperidine","Molecular Formula":"C19H23N","SMILES":"C(C(N1CCCCC1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C19H23N/c1-4-10-17(11-5-1)16-19(18-12-6-2-7-13-18)20-14-8-3-9-15-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2","InChIKey":"JQWJJJYHVHNXJH-UHFFFAOYSA-N","Average Mass":265.4,"Monoisotopic Mass":265.18305}
{"CAS":"70-00-8","Substance Name":"Trifluridine","IUPAC Name":"2'-Deoxy-5-(trifluoromethyl)uridine","Molecular Formula":"C10H11F3N2O5","SMILES":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F","InChI":"InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1","InChIKey":"VSQQQLOSPVPRAZ-RRKCRQDMSA-N","Average Mass":296.202,"Monoisotopic Mass":296.06201}
{"CAS":"11089-65-9","Substance Name":"Tunicamycin"}
{"CAS":"112811-59-3","Substance Name":"Gatifloxacin","IUPAC Name":"1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","Molecular Formula":"C19H22FN3O4","SMILES":"COC1=C(N2CCNC(C)C2)C(F)=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1","InChI":"InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)","InChIKey":"XUBOMFCQGDBHNK-UHFFFAOYSA-N","Average Mass":375.4,"Monoisotopic Mass":375.15943}
{"CAS":"21987-62-2","Substance Name":"o,o'-Biphenol, 4,4',6,6'-tetrabromo- (6CI,7CI)","IUPAC Name":"3,3',5,5'-Tetrabromo[1,1'-biphenyl]-2,2'-diol","Molecular Formula":"C12H6Br4O2","SMILES":"OC1=C(C=C(Br)C=C1Br)C1=C(O)C(Br)=CC(Br)=C1","InChI":"InChI=1S/C12H6Br4O2/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4,17-18H","InChIKey":"TXODBIOSWNNKJM-UHFFFAOYSA-N","Average Mass":501.794,"Monoisotopic Mass":497.71013}
{"CAS":"136677-10-6","Substance Name":"Chlorodibenzofurans (CDFs)","Molecular Formula":"C12O","SMILES":"[*]C1=C([*])C([*])=C([*])C2=C1OC1=C2C([*])=C([*])C([*])=C1[*] |$_R1;;;_R1;;_R1;;_R1;;;;;;;_R1;;_R1;;_R1;;_R1$,c:1,8,12,20,t:5,16,lp:10:2,RG:_R1={Cl* |$;_AP1$,lp:0:3|},LOG={_R1:;H;>0}|","Average Mass":160.131,"Monoisotopic Mass":159.99491}
{"CAS":"915-30-0","Substance Name":"Diphenoxylate","IUPAC Name":"Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate","Molecular Formula":"C30H32N2O2","SMILES":"CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3","InChIKey":"HYPPXZBJBPSRLK-UHFFFAOYSA-N","Average Mass":452.598,"Monoisotopic Mass":452.24638}
{"CAS":"66455-27-4","Substance Name":"Glycoproteins"}
{"CAS":"23062-91-1","Substance Name":"PD 102807","IUPAC Name":"Ethyl 9-methoxy-2-methyl-3,11,12,14-tetrahydro-6aH-indolo[4',5':5,6][1,3]oxazino[2,3-a]isoquinoline-1-carboxylate","Molecular Formula":"C23H24N2O4","SMILES":"CCOC(=O)C1=C(C)NC2=C1C1=C(OC3N(CCC4=C3C=CC(OC)=C4)C1)C=C2","InChI":"InChI=1S/C23H24N2O4/c1-4-28-23(26)20-13(2)24-18-7-8-19-17(21(18)20)12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19/h5-8,11,22,24H,4,9-10,12H2,1-3H3","InChIKey":"VDDUJINYXKGZLV-UHFFFAOYSA-N","Average Mass":392.455,"Monoisotopic Mass":392.17361}
{"CAS":"208-83-3","Substance Name":"2-Benzofuran","IUPAC Name":"2-Benzofuran","Molecular Formula":"C8H6O","SMILES":"O1C=C2C=CC=CC2=C1","InChI":"InChI=1S/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H","InChIKey":"UXGVMFHEKMGWMA-UHFFFAOYSA-N","Average Mass":118.135,"Monoisotopic Mass":118.04187}
{"CAS":"916072-89-4","Substance Name":"Naldemedine","Molecular Formula":"C32H34N4O6","SMILES":"CC(C)(NC(=O)C1=C(O)[C@@H]2OC3=C(O)C=CC4=C3[C@@]22CCN(CC3CC3)[C@H](C4)[C@]2(O)C1)C1=NC(=NO1)C1=CC=CC=C1","InChI":"InChI=1/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/s2","InChIKey":"AXQACEQYCPKDMV-JTIMIVJCNA-N","Average Mass":570.646,"Monoisotopic Mass":570.24784}
{"CAS":"1068-69-5","Substance Name":"Tris(trimethylsilyl)methane","IUPAC Name":"Methanetriyltris(trimethylsilane)","Molecular Formula":"C10H28Si3","SMILES":"C[Si](C)(C)C([Si](C)(C)C)[Si](C)(C)C","InChI":"InChI=1S/C10H28Si3/c1-11(2,3)10(12(4,5)6)13(7,8)9/h10H,1-9H3","InChIKey":"BNZSPXKCIAAEJK-UHFFFAOYSA-N","Average Mass":232.589,"Monoisotopic Mass":232.14988}
{"CAS":"103475-41-8","Substance Name":"Tepoxalin","IUPAC Name":"3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamide","Molecular Formula":"C20H20ClN3O3","SMILES":"COC1=CC=C(C=C1)N1N=C(CCC(=O)N(C)O)C=C1C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3","InChIKey":"XYKWNRUXCOIMFZ-UHFFFAOYSA-N","Average Mass":385.85,"Monoisotopic Mass":385.11932}
{"CAS":"10060-11-4","Substance Name":"Germanium dichloride","IUPAC Name":"Dichloro-lambda~2~-germane","Molecular Formula":"Cl2Ge","SMILES":"Cl[Ge]Cl","InChI":"InChI=1S/Cl2Ge/c1-3-2","InChIKey":"QHGIKMVOLGCZIP-UHFFFAOYSA-N","Average Mass":143.53,"Monoisotopic Mass":143.85888}
{"CAS":"479-68-5","Substance Name":"1-Bromo-2-p-(ethylphenyl)-1,2-diphenylethylene","IUPAC Name":"1,1'-[1-Bromo-2-(4-ethylphenyl)ethene-1,2-diyl]dibenzene","Molecular Formula":"C22H19Br","SMILES":"CCC1=CC=C(C=C1)C(=C(Br)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C22H19Br/c1-2-17-13-15-19(16-14-17)21(18-9-5-3-6-10-18)22(23)20-11-7-4-8-12-20/h3-16H,2H2,1H3","InChIKey":"OQCYTSHIQNPJIC-UHFFFAOYSA-N","Average Mass":363.298,"Monoisotopic Mass":362.06701}
{"CAS":"34765-96-3","Substance Name":"Alsactide","IUPAC Name":"beta-Alanyl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-N-(4-aminobutyl)-L-lysinamide","Molecular Formula":"C99H155N29O21S","SMILES":"CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN","InChI":"InChI=1S/C99H155N29O21S/c1-59(2)84(97(148)113-56-81(132)115-68(26-10-14-40-101)87(138)119-69(27-11-15-41-102)88(139)118-67(25-9-13-39-100)85(136)109-45-18-17-43-104)127-96(147)79-30-20-47-128(79)98(149)73(28-12-16-42-103)116-82(133)55-112-86(137)76(51-62-53-111-66-24-8-7-23-65(62)66)124-89(140)70(29-19-46-110-99(106)107)120-93(144)75(49-60-21-5-4-6-22-60)123-94(145)77(52-63-54-108-58-114-63)125-90(141)71(35-36-83(134)135)121-91(142)72(38-48-150-3)122-95(146)78(57-129)126-92(143)74(117-80(131)37-44-105)50-61-31-33-64(130)34-32-61/h4-8,21-24,31-34,53-54,58-59,67-79,84,111,129-130H,9-20,25-30,35-52,55-57,100-105H2,1-3H3,(H,108,114)(H,109,136)(H,112,137)(H,113,148)(H,115,132)(H,116,133)(H,117,131)(H,118,139)(H,119,138)(H,120,144)(H,121,142)(H,122,146)(H,123,145)(H,124,140)(H,125,141)(H,126,143)(H,127,147)(H,134,135)(H4,106,107,110)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-/m0/s1","InChIKey":"DIDCGVRALANKIU-OTEFFYEFSA-N","Average Mass":2119.57,"Monoisotopic Mass":2118.1673}
{"CAS":"7440-18-8","Substance Name":"Ruthenium","IUPAC Name":"Ruthenium","Molecular Formula":"Ru","SMILES":"[Ru]","InChI":"InChI=1S/Ru","InChIKey":"KJTLSVCANCCWHF-UHFFFAOYSA-N","Average Mass":101.07,"Monoisotopic Mass":101.90434}
{"CAS":"85213-22-5","Substance Name":"2-Acetyl-1-pyrroline","IUPAC Name":"1-(3,4-Dihydro-2H-pyrrol-5-yl)ethan-1-one","Molecular Formula":"C6H9NO","SMILES":"CC(=O)C1=NCCC1","InChI":"InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","InChIKey":"DQBQWWSFRPLIAX-UHFFFAOYSA-N","Average Mass":111.144,"Monoisotopic Mass":111.06841}
{"CAS":"625115-55-1","Substance Name":"Riociguat","IUPAC Name":"Methyl (4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)methylcarbamate","Molecular Formula":"C20H19FN8O2","SMILES":"COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=CC=CC=C2F)C2=C1C=CC=N2","InChI":"InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)","InChIKey":"WXXSNCNJFUAIDG-UHFFFAOYSA-N","Average Mass":422.424,"Monoisotopic Mass":422.1615}
{"CAS":"10118-90-8","Substance Name":"Minocycline","IUPAC Name":"(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide","Molecular Formula":"C23H27N3O7","SMILES":"CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=CC=C4N(C)C)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O","InChI":"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1","InChIKey":"DYKFCLLONBREIL-KVUCHLLUSA-N","Average Mass":457.483,"Monoisotopic Mass":457.1849}
{"CAS":"1912-24-9","Substance Name":"Atrazine","IUPAC Name":"6-Chloro-N~2~-ethyl-N~4~-(propan-2-yl)-1,3,5-triazine-2,4-diamine","Molecular Formula":"C8H14ClN5","SMILES":"CCNC1=NC(NC(C)C)=NC(Cl)=N1","InChI":"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)","InChIKey":"MXWJVTOOROXGIU-UHFFFAOYSA-N","Average Mass":215.69,"Monoisotopic Mass":215.09377}
{"CAS":"7758-16-9","Substance Name":"Sodium pyrophosphate","IUPAC Name":"Disodium dihydrogen diphosphate","Molecular Formula":"H2Na2O7P2","SMILES":"[Na+].[Na+].OP([O-])(=O)OP(O)([O-])=O","InChI":"InChI=1S/2Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2","InChIKey":"GYQBBRRVRKFJRG-UHFFFAOYSA-L","Average Mass":221.936,"Monoisotopic Mass":221.90712}
{"CAS":"17199-54-1","Substance Name":"alpha -Methadol","IUPAC Name":"(3R,6R)-6-(Dimethylamino)-4,4-diphenylheptan-3-ol","Molecular Formula":"C21H29NO","SMILES":"CC[C@@H](O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1","InChIKey":"QIRAYNIFEOXSPW-YLJYHZDGSA-N","Average Mass":311.469,"Monoisotopic Mass":311.22492}
{"CAS":"562-49-2","Substance Name":"3,3-Dimethylpentane","IUPAC Name":"3,3-Dimethylpentane","Molecular Formula":"C7H16","SMILES":"CCC(C)(C)CC","InChI":"InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3","InChIKey":"AEXMKKGTQYQZCS-UHFFFAOYSA-N","Average Mass":100.205,"Monoisotopic Mass":100.1252}
{"CAS":"56367-27-2","Substance Name":"2-sec-Butyl-4,5-dihydrothiazole","IUPAC Name":"2-(Butan-2-yl)-4,5-dihydro-1,3-thiazole","Molecular Formula":"C7H13NS","SMILES":"CCC(C)C1=NCCS1","InChI":"InChI=1/C7H13NS/c1-3-6(2)7-8-4-5-9-7/h6H,3-5H2,1-2H3","InChIKey":"SAWWKXMIPYUIBW-UHFFFAOYSA-N","Average Mass":143.25,"Monoisotopic Mass":143.07687}
{"CAS":"487-36-5","Substance Name":"(+)-Pinoresinol","IUPAC Name":"4,4'-[(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2-methoxyphenol)","Molecular Formula":"C20H22O6","SMILES":"[H][C@]12CO[C@H](C3=CC(OC)=C(O)C=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1","InChIKey":"HGXBRUKMWQGOIE-AFHBHXEDSA-N","Average Mass":358.39,"Monoisotopic Mass":358.14164}
{"CAS":"1415-73-2","Substance Name":"Aloin A","IUPAC Name":"(1S)-1,5-Anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol","Molecular Formula":"C21H22O9","SMILES":"[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O","InChI":"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1","InChIKey":"AFHJQYHRLPMKHU-OSYMLPPYSA-N","Average Mass":418.398,"Monoisotopic Mass":418.12638}
{"CAS":"26488-97-1","Substance Name":"2,6-Dimethylocta-2,6-diene-1,8-diol","IUPAC Name":"2,6-Dimethylocta-2,6-diene-1,8-diol","Molecular Formula":"C10H18O2","SMILES":"[H]C(CO)=C(C)CCC([H])=C(C)CO","InChI":"InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3","InChIKey":"PREUOUJFXMCMSJ-UHFFFAOYSA-N","Average Mass":170.252,"Monoisotopic Mass":170.13068}
{"CAS":"81840-15-5","Substance Name":"Vesnarinone","IUPAC Name":"6-[4-(3,4-Dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydroquinolin-2(1H)-one","Molecular Formula":"C22H25N3O4","SMILES":"COC1=C(OC)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC2=C(NC(=O)CC2)C=C1","InChI":"InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)","InChIKey":"ZVNYJIZDIRKMBF-UHFFFAOYSA-N","Average Mass":395.459,"Monoisotopic Mass":395.18451}
{"CAS":"923590-37-8","Substance Name":"Vaniprevir","Molecular Formula":"C38H55N5O9S","SMILES":"[H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1CC)C(=O)NS(=O)(=O)C1CC1","InChI":"InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1","InChIKey":"KUQWGLQLLVFLSM-ONAXAZCASA-N","Average Mass":757.94,"Monoisotopic Mass":757.37205}
{"CAS":"628-36-4","Substance Name":"1,2-Diformylhydrazine","IUPAC Name":"N'-Formylformohydrazide","Molecular Formula":"C2H4N2O2","SMILES":"O=CNNC=O","InChI":"InChI=1S/C2H4N2O2/c5-1-3-4-2-6/h1-2H,(H,3,5)(H,4,6)","InChIKey":"POVXOWVFLAAVBH-UHFFFAOYSA-N","Average Mass":88.066,"Monoisotopic Mass":88.02728}
{"CAS":"76990-56-2","Substance Name":"Milacemide","IUPAC Name":"N~2~-Pentylglycinamide","Molecular Formula":"C7H16N2O","SMILES":"CCCCCNCC(N)=O","InChI":"InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)","InChIKey":"GJNNXIYZWIZFRH-UHFFFAOYSA-N","Average Mass":144.218,"Monoisotopic Mass":144.12626}
{"CAS":"1165-91-9","Substance Name":"Bis(2,4,6-trichlorophenyl)oxalate","IUPAC Name":"Bis(2,4,6-trichlorophenyl) ethanedioate","Molecular Formula":"C14H4Cl6O4","SMILES":"ClC1=CC(Cl)=C(OC(=O)C(=O)OC2=C(Cl)C=C(Cl)C=C2Cl)C(Cl)=C1","InChI":"InChI=1S/C14H4Cl6O4/c15-5-1-7(17)11(8(18)2-5)23-13(21)14(22)24-12-9(19)3-6(16)4-10(12)20/h1-4H","InChIKey":"GEVPIWPYWJZSPR-UHFFFAOYSA-N","Average Mass":448.88,"Monoisotopic Mass":445.82407}
{"CAS":"1076-38-6","Substance Name":"2H-1-Benzopyran-2-one, 4-hydroxy-","IUPAC Name":"4-Hydroxy-2H-1-benzopyran-2-one","Molecular Formula":"C9H6O3","SMILES":"OC1=CC(=O)OC2=CC=CC=C12","InChI":"InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H","InChIKey":"VXIXUWQIVKSKSA-UHFFFAOYSA-N","Average Mass":162.144,"Monoisotopic Mass":162.03169}
{"CAS":"7248-21-7","Substance Name":"Iprazochrome","IUPAC Name":"2-[3-Hydroxy-6-oxo-1-(propan-2-yl)-1,2,3,6-tetrahydro-5H-indol-5-ylidene]hydrazine-1-carboxamide","Molecular Formula":"C12H16N4O3","SMILES":"CC(C)N1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C12","InChI":"InChI=1S/C12H16N4O3/c1-6(2)16-5-11(18)7-3-8(14-15-12(13)19)10(17)4-9(7)16/h3-4,6,11,18H,5H2,1-2H3,(H3,13,15,19)","InChIKey":"XZKVIDLLLOUTSS-UHFFFAOYSA-N","Average Mass":264.285,"Monoisotopic Mass":264.12224}
{"CAS":"54-85-3","Substance Name":"Isoniazid","IUPAC Name":"Pyridine-4-carbohydrazide","Molecular Formula":"C6H7N3O","SMILES":"NNC(=O)C1=CC=NC=C1","InChI":"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","InChIKey":"QRXWMOHMRWLFEY-UHFFFAOYSA-N","Average Mass":137.142,"Monoisotopic Mass":137.05891}
{"CAS":"60883-80-9","Substance Name":"Estradiol, 17-(3-oxohexanoate)","Molecular Formula":"C24H32O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CC(=O)CCC","InChI":"InChI=1S/C24H32O4/c1-3-4-16(25)14-23(27)28-22-10-9-21-20-7-5-15-13-17(26)6-8-18(15)19(20)11-12-24(21,22)2/h6,8,13,19-22,26H,3-5,7,9-12,14H2,1-2H3/t19-,20-,21+,22+,24+/m1/s1","InChIKey":"LLWMXKOTHFASEO-NTYLBUJVSA-N","Average Mass":384.516,"Monoisotopic Mass":384.23006}
{"CAS":"74698-50-3","Substance Name":"N,N-Dimethyl-3,4-methylenedioxyamphetamine","Molecular Formula":"C12H17NO2","SMILES":"CC(CC1=CC2=C(OCO2)C=C1)N(C)C","InChI":"InChI=1/C12H17NO2/c1-9(13(2)3)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9H,6,8H2,1-3H3","InChIKey":"JEJGUIDNYBAPGN-UHFFFAOYNA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"175478-70-3","Substance Name":"19,20-Dihydroervahanine A"}
{"CAS":"73836-78-9","Substance Name":"Leukotriene D4","IUPAC Name":"S-[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]cysteinylglycine","Molecular Formula":"C25H40N2O6S","SMILES":"CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SCC(N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O","InChI":"InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20?,21-,22+/m0/s1","InChIKey":"YEESKJGWJFYOOK-LDDGIIIKSA-N","Average Mass":496.66,"Monoisotopic Mass":496.26071}
{"CAS":"6038-31-9","Substance Name":"5beta-Androstane-3beta,17beta-diol","IUPAC Name":"5beta-Androstane-3beta,17beta-diol","Molecular Formula":"C19H32O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1","InChIKey":"CBMYJHIOYJEBSB-VXZRPZIYSA-N","Average Mass":292.463,"Monoisotopic Mass":292.24023}
{"CAS":"59-02-9","Substance Name":"alpha-Vitamin E","IUPAC Name":"(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol","Molecular Formula":"C29H50O2","SMILES":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C","InChI":"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1","InChIKey":"GVJHHUAWPYXKBD-IEOSBIPESA-N","Average Mass":430.717,"Monoisotopic Mass":430.38108}
{"CAS":"10028-15-6","Substance Name":"Ozone","IUPAC Name":"Trioxid-2-en-2-ium-1-ide","Molecular Formula":"O3","SMILES":"[O-][O+]=O","InChI":"InChI=1S/O3/c1-3-2","InChIKey":"CBENFWSGALASAD-UHFFFAOYSA-N","Average Mass":47.997,"Monoisotopic Mass":47.98474}
{"CAS":"9005-79-2","Substance Name":"Glycogen"}
{"CAS":"87189-13-7","Substance Name":"Prodiame","IUPAC Name":"17beta-[(3-Aminopropyl)amino]estra-1(10),2,4-trien-3-ol","Molecular Formula":"C21H32N2O","SMILES":"[H][C@@]12CC[C@H](NCCCN)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C21H32N2O/c1-21-10-9-17-16-6-4-15(24)13-14(16)3-5-18(17)19(21)7-8-20(21)23-12-2-11-22/h4,6,13,17-20,23-24H,2-3,5,7-12,22H2,1H3/t17-,18-,19+,20+,21+/m1/s1","InChIKey":"ZIKAQUBYTJAACW-MJCUULBUSA-N","Average Mass":328.5,"Monoisotopic Mass":328.25146}
{"CAS":"160146-17-8","Substance Name":"Finrozole","IUPAC Name":"4-[(1R,2S)-3-(4-Fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile","Molecular Formula":"C18H15FN4O","SMILES":"O[C@@H](CC1=CC=C(F)C=C1)[C@H](N1C=NC=N1)C1=CC=C(C=C1)C#N","InChI":"InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m0/s1","InChIKey":"SLJZVZKQYSKYNV-ZWKOTPCHSA-N","Average Mass":322.343,"Monoisotopic Mass":322.12299}
{"CAS":"60314-89-8","Substance Name":"Geissoschizine methyl ether","Molecular Formula":"C22H26N2O3","SMILES":"[H][C@@]12C[C@H](\\C(=C\\OC)C(=O)OC)\\C(CN1CCC1=C2NC2=CC=CC=C12)=C/C","InChI":"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20,23H,9-12H2,1-3H3/b14-4-,18-13-/t17-,20-/m0/s1","InChIKey":"VAMJZLUOKJRHOW-XEASWFAXSA-N","Average Mass":366.461,"Monoisotopic Mass":366.19434}
{"CAS":"10294-31-2","Substance Name":"Gold iodide (AuI)","IUPAC Name":"Gold(1+) iodide","Molecular Formula":"AuI","SMILES":"I[Au]","InChI":"InChI=1S/Au.HI/h;1H/q+1;/p-1","InChIKey":"ATGIETUGWDAYPU-UHFFFAOYSA-M","Average Mass":323.87104,"Monoisotopic Mass":323.87104}
{"CAS":"2906-39-0","Substance Name":"1-Pyrroline-5-carboxylic acid","IUPAC Name":"3,4-Dihydro-2H-pyrrole-2-carboxylic acid","Molecular Formula":"C5H7NO2","SMILES":"OC(=O)C1CCC=N1","InChI":"InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)","InChIKey":"DWAKNKKXGALPNW-UHFFFAOYSA-N","Average Mass":113.116,"Monoisotopic Mass":113.04768}
{"CAS":"3761-53-3","Substance Name":"Acid Red 26","IUPAC Name":"Disodium 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate","Molecular Formula":"C18H14N2Na2O7S2","SMILES":"[Na+].[Na+].CC1=CC(C)=C(C=C1)N=NC1=C(O)C(=CC2=C1C=C(C=C2)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2","InChIKey":"DKUHOIWLFSTHJN-UHFFFAOYSA-L","Average Mass":480.42,"Monoisotopic Mass":480.00378}
{"CAS":"869490-23-3","Substance Name":"Gosogliptin","IUPAC Name":"(3,3-Difluoropyrrolidin-1-yl){(2S,4S)-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl}methanone","Molecular Formula":"C17H24F2N6O","SMILES":"[H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCC(F)(F)C1)N1CCN(CC1)C1=NC=CC=N1","InChI":"InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1","InChIKey":"QWEWGXUTRTXFRF-KBPBESRZSA-N","Average Mass":366.417,"Monoisotopic Mass":366.19797}
{"CAS":"56-92-8","Substance Name":"1H-Imidazole-4-ethanamine, dihydrochloride","IUPAC Name":"2-(1H-Imidazol-4-yl)ethan-1-amine--hydrogen chloride (1/2)","Molecular Formula":"C5H11Cl2N3","SMILES":"Cl.Cl.NCCC1=CNC=N1","InChI":"InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H","InChIKey":"PPZMYIBUHIPZOS-UHFFFAOYSA-N","Average Mass":184.06,"Monoisotopic Mass":183.033}
{"CAS":"58765-21-2","Substance Name":"2-Bromo-4-(o-chlorophenyl)-9-cyclohexyl-6H-thieno(3,2-f)-s-triazolo(4,3-a)(1,4)diazepine","IUPAC Name":"2-Bromo-4-(2-chlorophenyl)-9-cyclohexyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine","Molecular Formula":"C20H18BrClN4S","SMILES":"ClC1=CC=CC=C1C1=NCC2=NN=C(C3CCCCC3)N2C2=C1C=C(Br)S2","InChI":"InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2","InChIKey":"ZOSHXIXUCKESEG-UHFFFAOYSA-N","Average Mass":461.81,"Monoisotopic Mass":460.01241}
{"CAS":"280-57-9","Substance Name":"1,4-Diazabicyclo[2.2.2]octane","IUPAC Name":"1,4-Diazabicyclo[2.2.2]octane","Molecular Formula":"C6H12N2","SMILES":"C1CN2CCN1CC2","InChI":"InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2","InChIKey":"IMNIMPAHZVJRPE-UHFFFAOYSA-N","Average Mass":112.176,"Monoisotopic Mass":112.10005}
{"CAS":"627-44-1","Substance Name":"Mercury, diethyl-","IUPAC Name":"Diethylmercury","Molecular Formula":"C4H10Hg","SMILES":"CC[Hg]CC","InChI":"InChI=1S/2C2H5.Hg/c2*1-2;/h2*1H2,2H3;","InChIKey":"SPIUPAOJDZNUJH-UHFFFAOYSA-N","Average Mass":258.71,"Monoisotopic Mass":260.04889}
{"CAS":"94-82-6","Substance Name":"2,4-Dichlorophenoxybutyric acid","IUPAC Name":"4-(2,4-Dichlorophenoxy)butanoic acid","Molecular Formula":"C10H10Cl2O3","SMILES":"OC(=O)CCCOC1=CC=C(Cl)C=C1Cl","InChI":"InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)","InChIKey":"YIVXMZJTEQBPQO-UHFFFAOYSA-N","Average Mass":249.09,"Monoisotopic Mass":248.0007}
{"CAS":"552-58-9","Substance Name":"(+)-Eriodictyol","IUPAC Name":"(2S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one","Molecular Formula":"C15H12O6","SMILES":"OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1","InChIKey":"SBHXYTNGIZCORC-ZDUSSCGKSA-N","Average Mass":288.255,"Monoisotopic Mass":288.06339}
{"CAS":"13463-30-4","Substance Name":"Lead(IV) chloride","IUPAC Name":"Tetrachloroplumbane","Molecular Formula":"Cl4Pb","SMILES":"Cl[Pb](Cl)(Cl)Cl","InChI":"InChI=1S/4ClH.Pb/h4*1H;/q;;;;+4/p-4","InChIKey":"PJYXVICYYHGLSW-UHFFFAOYSA-J","Average Mass":349,"Monoisotopic Mass":347.85206}
{"CAS":"13190-34-6","Substance Name":"DL-Goitrin","IUPAC Name":"5-Ethenyl-1,3-oxazolidine-2-thione","Molecular Formula":"C5H7NOS","SMILES":"C=CC1CNC(=S)O1","InChI":"InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)","InChIKey":"UZQVYLOFLQICCT-UHFFFAOYSA-N","Average Mass":129.18,"Monoisotopic Mass":129.02483}
{"CAS":"34432-92-3","Substance Name":"N-Ethyl-N-(2-(1-(2-methylpropoxy)ethoxy)ethyl)-4-(phenylazo)aniline","IUPAC Name":"N-Ethyl-N-{2-[1-(2-methylpropoxy)ethoxy]ethyl}-4-(phenyldiazenyl)aniline","Molecular Formula":"C22H31N3O2","SMILES":"CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC1=CC=CC=C1","InChI":"InChI=1/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3","InChIKey":"BATVZJPOLFSGTD-UHFFFAOYSA-N","Average Mass":369.509,"Monoisotopic Mass":369.24163}
{"CAS":"9034-50-8","Substance Name":"Vasotocin"}
{"CAS":"2245-94-5","Substance Name":"8-Isoquinolinol, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-","IUPAC Name":"6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol","Molecular Formula":"C12H17NO3","SMILES":"COC1=C(OC)C(O)=C2CN(C)CCC2=C1","InChI":"InChI=1S/C12H17NO3/c1-13-5-4-8-6-10(15-2)12(16-3)11(14)9(8)7-13/h6,14H,4-5,7H2,1-3H3","InChIKey":"DTXOXOHMRGAFDX-UHFFFAOYSA-N","Average Mass":223.272,"Monoisotopic Mass":223.12084}
{"CAS":"107-25-5","Substance Name":"Methoxyethene","IUPAC Name":"Methoxyethene","Molecular Formula":"C3H6O","SMILES":"COC=C","InChI":"InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3","InChIKey":"XJRBAMWJDBPFIM-UHFFFAOYSA-N","Average Mass":58.08,"Monoisotopic Mass":58.04187}
{"CAS":"NOCAS_1028772","Substance Name":"(17beta)-17-Ethyl-17-hydroxygona-4,9-dien-3-one","Molecular Formula":"C19H26O2","SMILES":"[H][C@@]12CC[C@@](O)(CC)[C@@]1([H])CCC1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C19H26O2/c1-2-19(21)10-9-17-16-5-3-12-11-13(20)4-6-14(12)15(16)7-8-18(17)19/h11,16-18,21H,2-10H2,1H3/t16-,17+,18+,19+/m1/s1","InChIKey":"MPJHQVVZUHVQJF-XWSJACJDSA-N","Average Mass":286.415,"Monoisotopic Mass":286.19328}
{"CAS":"53-96-3","Substance Name":"2-Acetylaminofluorene","IUPAC Name":"N-(9H-Fluoren-2-yl)acetamide","Molecular Formula":"C15H13NO","SMILES":"CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1","InChI":"InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)","InChIKey":"CZIHNRWJTSTCEX-UHFFFAOYSA-N","Average Mass":223.275,"Monoisotopic Mass":223.09971}
{"CAS":"82358-31-4","Substance Name":"Coelogin","IUPAC Name":"7,8-Dimethoxy-9,10-dihydro-5H-phenanthro[4,5-bcd]pyran-2,6-diol","Molecular Formula":"C17H16O5","SMILES":"COC1=C(OC)C2=C3C(COC4=CC(O)=CC(CC2)=C34)=C1O","InChI":"InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3","InChIKey":"QLYYIQVXUQYKGV-UHFFFAOYSA-N","Average Mass":300.31,"Monoisotopic Mass":300.09977}
{"CAS":"NOCAS_1018784","Substance Name":"Alkenylsuccinic anhydrides"}
{"CAS":"1537032-82-8","Substance Name":"Avelumab"}
{"CAS":"4443-99-6","Substance Name":"Diazine Black","IUPAC Name":"3-(Diethylamino)-7-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-5-phenylphenazin-5-ium chloride","Molecular Formula":"C28H26ClN5O","SMILES":"[Cl-].CCN(CC)C1=CC2=[N+](C3=CC=CC=C3)C3=C(C=CC(NN=C4C=CC(=O)C=C4)=C3)N=C2C=C1","InChI":"InChI=1S/C28H25N5O.ClH/c1-3-32(4-2)23-13-17-26-28(19-23)33(22-8-6-5-7-9-22)27-18-21(12-16-25(27)29-26)31-30-20-10-14-24(34)15-11-20;/h5-19H,3-4H2,1-2H3;1H","InChIKey":"VJDDAARZIFHSQY-UHFFFAOYSA-N","Average Mass":484,"Monoisotopic Mass":483.18259}
{"CAS":"706779-91-1","Substance Name":"Pimavanserin","IUPAC Name":"N-[(4-Fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea","Molecular Formula":"C25H34FN3O2","SMILES":"CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1","InChI":"InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)","InChIKey":"RKEWSXXUOLRFBX-UHFFFAOYSA-N","Average Mass":427.564,"Monoisotopic Mass":427.26351}
{"CAS":"591-97-9","Substance Name":"1-Chloro-2-butene","IUPAC Name":"1-Chlorobut-2-ene","Molecular Formula":"C4H7Cl","SMILES":"CC=CCCl","InChI":"InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3","InChIKey":"YTKRILODNOEEPX-UHFFFAOYSA-N","Average Mass":90.55,"Monoisotopic Mass":90.02363}
{"CAS":"91-79-2","Substance Name":"Thenyldiamine","IUPAC Name":"N~1~,N~1~-Dimethyl-N~2~-(pyridin-2-yl)-N~2~-[(thiophen-3-yl)methyl]ethane-1,2-diamine","Molecular Formula":"C14H19N3S","SMILES":"CN(C)CCN(CC1=CSC=C1)C1=NC=CC=C1","InChI":"InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3","InChIKey":"RCGYDFVCAAKKNG-UHFFFAOYSA-N","Average Mass":261.39,"Monoisotopic Mass":261.12997}
{"CAS":"554-14-3","Substance Name":"Thiophene, 2-methyl-","IUPAC Name":"2-Methylthiophene","Molecular Formula":"C5H6S","SMILES":"CC1=CC=CS1","InChI":"InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3","InChIKey":"XQQBUAPQHNYYRS-UHFFFAOYSA-N","Average Mass":98.16,"Monoisotopic Mass":98.01902}
{"CAS":"82173-82-8","Substance Name":"N,N-Bis(1-methylethyl)-6H-1,3-dioxolo[4,5-e]indole-8-ethanamine","Molecular Formula":"C17H24N2O2","SMILES":"CC(C)N(CCC1=CNC2=C1C1=C(OCO1)C=C2)C(C)C","InChI":"InChI=1S/C17H24N2O2/c1-11(2)19(12(3)4)8-7-13-9-18-14-5-6-15-17(16(13)14)21-10-20-15/h5-6,9,11-12,18H,7-8,10H2,1-4H3","InChIKey":"PTYYWSKZYOSFEK-UHFFFAOYSA-N","Average Mass":288.391,"Monoisotopic Mass":288.18378}
{"CAS":"9003-22-9","Substance Name":"Acetic acid ethenyl ester, polymer with chloroethene"}
{"CAS":"6358-53-8","Substance Name":"C.I. Solvent Red 80","IUPAC Name":"1-[(2,5-Dimethoxyphenyl)diazenyl]naphthalen-2-ol","Molecular Formula":"C18H16N2O3","SMILES":"COC1=CC=C(OC)C(=C1)N=NC1=C(O)C=CC2=C1C=CC=C2","InChI":"InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,21H,1-2H3","InChIKey":"GJUABKCEXOMRPQ-UHFFFAOYSA-N","Average Mass":308.337,"Monoisotopic Mass":308.11609}
{"CAS":"2688-77-9","Substance Name":"Laudanosine","IUPAC Name":"(1S)-1-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline","Molecular Formula":"C21H27NO4","SMILES":"COC1=C(OC)C=C(C[C@@H]2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1","InChI":"InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1","InChIKey":"KGPAYJZAMGEDIQ-KRWDZBQOSA-N","Average Mass":357.45,"Monoisotopic Mass":357.19401}
{"CAS":"6837-24-7","Substance Name":"1-Cyclohexylpyrrolidin-2-one","IUPAC Name":"1-Cyclohexylpyrrolidin-2-one","Molecular Formula":"C10H17NO","SMILES":"O=C1CCCN1C1CCCCC1","InChI":"InChI=1S/C10H17NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h9H,1-8H2","InChIKey":"PZYDAVFRVJXFHS-UHFFFAOYSA-N","Average Mass":167.252,"Monoisotopic Mass":167.13101}
{"CAS":"895155-26-7","Substance Name":"(1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone","IUPAC Name":"{1-[2-(Morpholin-4-yl)ethyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone","Molecular Formula":"C22H30N2O2","SMILES":"CC1(C)C(C(=O)C2=CN(CCN3CCOCC3)C3=CC=CC=C23)C1(C)C","InChI":"InChI=1S/C22H30N2O2/c1-21(2)20(22(21,3)4)19(25)17-15-24(18-8-6-5-7-16(17)18)10-9-23-11-13-26-14-12-23/h5-8,15,20H,9-14H2,1-4H3","InChIKey":"ZCFHOMLAFTWDFM-UHFFFAOYSA-N","Average Mass":354.494,"Monoisotopic Mass":354.23073}
{"CAS":"335371-37-4","Substance Name":"3-(1,1-Dimethylheptyl)-1,9-dihydroxy-6H-dibenzo[b,d]pyran-6-one","Molecular Formula":"C22H26O4","SMILES":"CCCCCCC(C)(C)C1=CC(O)=C2C(OC(=O)C3=CC=C(O)C=C23)=C1","InChI":"InChI=1S/C22H26O4/c1-4-5-6-7-10-22(2,3)14-11-18(24)20-17-13-15(23)8-9-16(17)21(25)26-19(20)12-14/h8-9,11-13,23-24H,4-7,10H2,1-3H3","InChIKey":"BWKBVEVEQOCSCF-UHFFFAOYSA-N","Average Mass":354.446,"Monoisotopic Mass":354.18311}
{"CAS":"110-65-6","Substance Name":"2-Butyne-1,4-diol","IUPAC Name":"But-2-yne-1,4-diol","Molecular Formula":"C4H6O2","SMILES":"OCC#CCO","InChI":"InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2","InChIKey":"DLDJFQGPPSQZKI-UHFFFAOYSA-N","Average Mass":86.09,"Monoisotopic Mass":86.03678}
{"CAS":"24740-88-3","Substance Name":"(2Z)-4-Oxo-2-hexenedioic acid","Molecular Formula":"C6H6O5","SMILES":"OC(=O)CC(=O)\\C=C/C(O)=O","InChI":"InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-","InChIKey":"SOXXPQLIZIPMIZ-UPHRSURJSA-N","Average Mass":158.109,"Monoisotopic Mass":158.02152}
{"CAS":"51762-05-1","Substance Name":"Cefroxadine","IUPAC Name":"(6R,7R)-7-{[(2R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetyl]amino}-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H19N3O5S","SMILES":"COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CCC=CC1)C2=O)C(O)=O","InChI":"InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","InChIKey":"RDMOROXKXONCAL-UEKVPHQBSA-N","Average Mass":365.4,"Monoisotopic Mass":365.10454}
{"CAS":"517-71-5","Substance Name":"10-Methoxy-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline","IUPAC Name":"(7aR)-10-Methoxy-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline","Molecular Formula":"C18H17NO3","SMILES":"[H][C@@]12CC3=CC(OC)=CC=C3C3=C1C(CCN2)=CC1=C3OCO1","InChI":"InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1","InChIKey":"RFWCCZDSXIZJMF-CQSZACIVSA-N","Average Mass":295.338,"Monoisotopic Mass":295.12084}
{"CAS":"4289-98-9","Substance Name":"N-Formylmethionine","IUPAC Name":"N-Formyl-L-methionine","Molecular Formula":"C6H11NO3S","SMILES":"CSCC[C@H](NC=O)C(O)=O","InChI":"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1","InChIKey":"PYUSHNKNPOHWEZ-YFKPBYRVSA-N","Average Mass":177.22,"Monoisotopic Mass":177.04596}
{"CAS":"15629-92-2","Substance Name":"Dichloro(1,3-bis(diphenylphosphino)propane)nickel/2/1)","Molecular Formula":"C27H28Cl2NiP2","SMILES":"Cl[Ni]Cl.C(C[PH+](C1=CC=CC=C1)C1=CC=CC=C1)C[PH+](C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C27H26P2.2ClH.Ni/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;;;/h1-12,14-21H,13,22-23H2;2*1H;/q;;;+2","InChIKey":"ZBQUMMFUJLOTQC-UHFFFAOYSA-N","Average Mass":544.06,"Monoisotopic Mass":542.03858}
{"CAS":"115970-17-7","Substance Name":"Desnitro-imidacloprid","IUPAC Name":"1-[(6-Chloropyridin-3-yl)methyl]-4,5-dihydro-1H-imidazol-2-amine","Molecular Formula":"C9H11ClN4","SMILES":"NC1=NCCN1CC1=CN=C(Cl)C=C1","InChI":"InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)","InChIKey":"UEQZFAGVRGWPDK-UHFFFAOYSA-N","Average Mass":210.67,"Monoisotopic Mass":210.06722}
{"CAS":"52646-92-1","Substance Name":"Anisodine","IUPAC Name":"(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-2,3-dihydroxy-2-phenylpropanoate","Molecular Formula":"C17H21NO5","SMILES":"CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@](O)(CO)C1=CC=CC=C1","InChI":"InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/m1/s1","InChIKey":"JEJREKXHLFEVHN-VJDHNPKBSA-N","Average Mass":319.357,"Monoisotopic Mass":319.14197}
{"CAS":"13647-35-3","Substance Name":"Trilostane","IUPAC Name":"3,17beta-Dihydroxy-4alpha,5alpha-4,5-epoxyandrost-2-ene-2-carbonitrile","Molecular Formula":"C20H27NO3","SMILES":"C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1","InChIKey":"KVJXBPDAXMEYOA-CXANFOAXSA-N","Average Mass":329.44,"Monoisotopic Mass":329.19909}
{"CAS":"54-35-3","Substance Name":"Benzylpenicillin procaine","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid--2-(diethylamino)ethyl 4-aminobenzoate (1/1)","Molecular Formula":"C29H38N4O6S","SMILES":"CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C16H18N2O4S.C13H20N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1","InChIKey":"WHRVRSCEWKLAHX-LQDWTQKMSA-N","Average Mass":570.71,"Monoisotopic Mass":570.25121}
{"CAS":"7789-48-2","Substance Name":"Magnesium bromide (MgBr2)","IUPAC Name":"Magnesium dibromide","Molecular Formula":"Br2Mg","SMILES":"Br[Mg]Br","InChI":"InChI=1S/2BrH.Mg/h2*1H;/q;;+2/p-2","InChIKey":"OTCKOJUMXQWKQG-UHFFFAOYSA-L","Average Mass":184.113,"Monoisotopic Mass":181.82172}
{"CAS":"NOCAS_861355","Substance Name":"3-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)alanine","IUPAC Name":"3-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)alanine","Molecular Formula":"C7H8FN3O4","SMILES":"NC(CN1C=C(F)C(=O)NC1=O)C(O)=O","InChI":"InChI=1/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)","InChIKey":"DBWPFHJYSTVBCZ-UHFFFAOYSA-N","Average Mass":217.156,"Monoisotopic Mass":217.04988}
{"CAS":"287-25-2","Substance Name":"2H-oxete","IUPAC Name":"2H-Oxete","Molecular Formula":"C3H4O","SMILES":"C1OC=C1","InChI":"InChI=1S/C3H4O/c1-2-4-3-1/h1-2H,3H2","InChIKey":"CRYATLIDHPPXDV-UHFFFAOYSA-N","Average Mass":56.064,"Monoisotopic Mass":56.02622}
{"CAS":"643-79-8","Substance Name":"1,2-Benzenedicarboxaldehyde","IUPAC Name":"Benzene-1,2-dicarbaldehyde","Molecular Formula":"C8H6O2","SMILES":"O=CC1=CC=CC=C1C=O","InChI":"InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H","InChIKey":"ZWLUXSQADUDCSB-UHFFFAOYSA-N","Average Mass":134.134,"Monoisotopic Mass":134.03678}
{"CAS":"76053-16-2","Substance Name":"Reclazepam","IUPAC Name":"2-[7-Chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]-1,3-oxazol-4(5H)-one","Molecular Formula":"C18H13Cl2N3O2","SMILES":"ClC1=CC2=C(C=C1)N(CCN=C2C1=CC=CC=C1Cl)C1=NC(=O)CO1","InChI":"InChI=1S/C18H13Cl2N3O2/c19-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)20)21-7-8-23(15)18-22-16(24)10-25-18/h1-6,9H,7-8,10H2","InChIKey":"MQGIGGJUPITZSE-UHFFFAOYSA-N","Average Mass":374.22,"Monoisotopic Mass":373.03848}
{"CAS":"82668-33-5","Substance Name":"2,3-Dihydro-5,6-dimethoxy-N,N-dipropyl-1H-inden-2-amine","IUPAC Name":"5,6-Dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine","Molecular Formula":"C17H27NO2","SMILES":"CCCN(CCC)C1CC2=CC(OC)=C(OC)C=C2C1","InChI":"InChI=1S/C17H27NO2/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15/h11-12,15H,5-10H2,1-4H3","InChIKey":"UOLJKAPABHXFRE-UHFFFAOYSA-N","Average Mass":277.408,"Monoisotopic Mass":277.20418}
{"CAS":"524-84-5","Substance Name":"N,N-Dimethyl-4,4-di(thiophen-2-yl)but-3-en-2-amine","IUPAC Name":"N,N-Dimethyl-4,4-di(thiophen-2-yl)but-3-en-2-amine","Molecular Formula":"C14H17NS2","SMILES":"CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C","InChI":"InChI=1/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3","InChIKey":"CANBGVXYBPOLRR-UHFFFAOYSA-N","Average Mass":263.42,"Monoisotopic Mass":263.08024}
{"CAS":"4299-38-1","Substance Name":"Hexatriacontanoic acid","IUPAC Name":"Hexatriacontanoic acid","Molecular Formula":"C36H72O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C36H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2-35H2,1H3,(H,37,38)","InChIKey":"LRKATBAZQAWAGV-UHFFFAOYSA-N","Average Mass":536.97,"Monoisotopic Mass":536.55323}
{"CAS":"601-88-7","Substance Name":"1,3-Dichloro-2-nitrobenzene","IUPAC Name":"1,3-Dichloro-2-nitrobenzene","Molecular Formula":"C6H3Cl2NO2","SMILES":"[O-][N+](=O)C1=C(Cl)C=CC=C1Cl","InChI":"InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H","InChIKey":"VITSNECNFNNVQB-UHFFFAOYSA-N","Average Mass":192,"Monoisotopic Mass":190.95408}
{"CAS":"109-95-5","Substance Name":"Ethyl nitrite","IUPAC Name":"Ethyl nitrite","Molecular Formula":"C2H5NO2","SMILES":"CCON=O","InChI":"InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3","InChIKey":"QQZWEECEMNQSTG-UHFFFAOYSA-N","Average Mass":75.067,"Monoisotopic Mass":75.03203}
{"CAS":"24280-93-1","Substance Name":"Mycophenolic acid","IUPAC Name":"(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid","Molecular Formula":"C17H20O6","SMILES":"COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\\C=C(/C)CCC(O)=O","InChI":"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+","InChIKey":"HPNSFSBZBAHARI-RUDMXATFSA-N","Average Mass":320.341,"Monoisotopic Mass":320.12599}
{"CAS":"7782-61-8","Substance Name":"Iron(III) nitrate nonahydrate (1:3:9)","IUPAC Name":"Iron(3+) nitrate--water (1/3/9)","Molecular Formula":"FeH18N3O18","SMILES":"O.O.O.O.O.O.O.O.O.[Fe+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Fe.3NO3.9H2O/c;3*2-1(3)4;;;;;;;;;/h;;;;9*1H2/q+3;3*-1;;;;;;;;;","InChIKey":"SZQUEWJRBJDHSM-UHFFFAOYSA-N","Average Mass":403.992,"Monoisotopic Mass":403.99347}
{"CAS":"89030-95-5","Substance Name":"Prezatide copper","Molecular Formula":"C14H23CuN6O4","SMILES":"[Cu++].NCCCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)CN)C([O-])=O","InChI":"InChI=1S/C14H24N6O4.Cu/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9;/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24);/q;+2/p-1/t10-,11-;/m0./s1","InChIKey":"NZWIFMYRRCMYMN-ACMTZBLWSA-M","Average Mass":402.921,"Monoisotopic Mass":402.10713}
{"CAS":"4171-13-5","Substance Name":"2-Ethyl-3-methylpentanamide","IUPAC Name":"2-Ethyl-3-methylpentanamide","Molecular Formula":"C8H17NO","SMILES":"CCC(C)C(CC)C(N)=O","InChI":"InChI=1/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)","InChIKey":"QRCJOCOSPZMDJY-UHFFFAOYSA-N","Average Mass":143.23,"Monoisotopic Mass":143.13101}
{"CAS":"NOCAS_869260","Substance Name":"8-Chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate","IUPAC Name":"8-Chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate","Molecular Formula":"C22H25ClN2O4S","SMILES":"COC1=CC=C(C=C1)C1SC2=CC(Cl)=CC=C2N(CCN(C)C)C(=O)C1OC(C)=O","InChI":"InChI=1/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3","InChIKey":"GYKFWCDBQAFCLJ-UHFFFAOYSA-N","Average Mass":448.96,"Monoisotopic Mass":448.12236}
{"CAS":"481-14-1","Substance Name":"Isofucosterol","IUPAC Name":"(24Z)-Stigmasta-5,24(28)-dien-3beta-ol","Molecular Formula":"C29H48O","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C\\C)C(C)C","InChI":"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1","InChIKey":"OSELKOCHBMDKEJ-WGMIZEQOSA-N","Average Mass":412.702,"Monoisotopic Mass":412.37052}
{"CAS":"88-73-3","Substance Name":"1-Chloro-2-nitrobenzene","IUPAC Name":"1-Chloro-2-nitrobenzene","Molecular Formula":"C6H4ClNO2","SMILES":"[O-][N+](=O)C1=C(Cl)C=CC=C1","InChI":"InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H","InChIKey":"BFCFYVKQTRLZHA-UHFFFAOYSA-N","Average Mass":157.55,"Monoisotopic Mass":156.99306}
{"CAS":"179113-91-8","Substance Name":"N-Arachidonoyl glycine","IUPAC Name":"N-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoyl]glycine","Molecular Formula":"C22H35NO3","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC(O)=O","InChI":"InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-","InChIKey":"YLEARPUNMCCKMP-DOFZRALJSA-N","Average Mass":361.526,"Monoisotopic Mass":361.26169}
{"CAS":"60142-96-3","Substance Name":"Gabapentin","IUPAC Name":"[1-(Aminomethyl)cyclohexyl]acetic acid","Molecular Formula":"C9H17NO2","SMILES":"NCC1(CC(O)=O)CCCCC1","InChI":"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)","InChIKey":"UGJMXCAKCUNAIE-UHFFFAOYSA-N","Average Mass":171.24,"Monoisotopic Mass":171.12593}
{"CAS":"3452-09-3","Substance Name":"1-Nonyne","IUPAC Name":"Non-1-yne","Molecular Formula":"C9H16","SMILES":"CCCCCCCC#C","InChI":"InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3","InChIKey":"OSSQSXOTMIGBCF-UHFFFAOYSA-N","Average Mass":124.227,"Monoisotopic Mass":124.1252}
{"CAS":"69815-38-9","Substance Name":"Proxorphan","IUPAC Name":"(4aR,5R,10bS)-13-(Cyclopropylmethyl)-4,4a,5,6-tetrahydro-1H,3H-5,10b-(epiminoethano)naphtho[1,2-c]pyran-9-ol","Molecular Formula":"C19H25NO2","SMILES":"[H][C@@]12CCOC[C@@]11CCN(CC3CC3)[C@@H]2CC2=C1C=C(O)C=C2","InChI":"InChI=1/C19H25NO2/c21-15-4-3-14-9-18-16-5-8-22-12-19(16,17(14)10-15)6-7-20(18)11-13-1-2-13/h3-4,10,13,16,18,21H,1-2,5-9,11-12H2/t16-,18+,19-/s2","InChIKey":"USEITRSTDJBLBU-VAXWWQCQNA-N","Average Mass":299.414,"Monoisotopic Mass":299.18853}
{"CAS":"28902-93-4","Substance Name":"N~2~-Hydroxylysine","IUPAC Name":"N~2~-Hydroxylysine","Molecular Formula":"C6H14N2O3","SMILES":"NCCCCC(NO)C(O)=O","InChI":"InChI=1S/C6H14N2O3/c7-4-2-1-3-5(8-11)6(9)10/h5,8,11H,1-4,7H2,(H,9,10)","InChIKey":"QJHBJHUKURJDLG-UHFFFAOYSA-N","Average Mass":162.189,"Monoisotopic Mass":162.10044}
{"CAS":"538-71-6","Substance Name":"Domiphen bromide","IUPAC Name":"N,N-Dimethyl-N-(2-phenoxyethyl)dodecan-1-aminium bromide","Molecular Formula":"C22H40BrNO","SMILES":"[Br-].CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1","InChI":"InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1","InChIKey":"OJIYIVCMRYCWSE-UHFFFAOYSA-M","Average Mass":414.472,"Monoisotopic Mass":413.22933}
{"CAS":"5649-95-6","Substance Name":"Bicyclo(2.2.0)hexa-2,5-diene","IUPAC Name":"Bicyclo[2.2.0]hexa-2,5-diene","Molecular Formula":"C6H6","SMILES":"C1=CC2C=CC12","InChI":"InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H","InChIKey":"CTLSARLLLBZBRV-UHFFFAOYSA-N","Average Mass":78.114,"Monoisotopic Mass":78.04695}
{"CAS":"87952-98-5","Substance Name":"Mespirenone","IUPAC Name":"S-[(2'S,4aR,4bS,6aS,7aS,8aS,8bS,8cR,9R)-4a,6a-Dimethyl-2,5'-dioxo-2,4b,5,6,6a,7a,8,8a,8b,8c,9,10-dodecahydro-4aH-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-oxolan]-9-yl] ethanethioate","Molecular Formula":"C25H30O4S","SMILES":"[H][C@@]12C[C@]1([H])[C@@]1(CCC(=O)O1)[C@@]1(C)CC[C@H]3[C@@]([H])([C@@H](CC4=CC(=O)C=C[C@]34C)SC(C)=O)[C@]21[H]","InChI":"InChI=1S/C25H30O4S/c1-13(26)30-19-11-14-10-15(27)4-7-23(14,2)17-5-8-24(3)22(21(17)19)16-12-18(16)25(24)9-6-20(28)29-25/h4,7,10,16-19,21-22H,5-6,8-9,11-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23+,24+,25+/m1/s1","InChIKey":"CPHJTSJQUQZOLJ-ISIDMKFXSA-N","Average Mass":426.57,"Monoisotopic Mass":426.18648}
{"CAS":"27575-47-9","Substance Name":"Mercury fluoride (HgF)","Molecular Formula":"FHg","SMILES":"F[Hg]","InChI":"InChI=1S/FH.Hg/h1H;/q;+1/p-1","InChIKey":"SCTINZGZNJKWBN-UHFFFAOYSA-M","Average Mass":219.59,"Monoisotopic Mass":220.96905}
{"CAS":"60-01-5","Substance Name":"Glycerol tributyrate","IUPAC Name":"Propane-1,2,3-triyl tributanoate","Molecular Formula":"C15H26O6","SMILES":"CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC","InChI":"InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3","InChIKey":"UYXTWWCETRIEDR-UHFFFAOYSA-N","Average Mass":302.367,"Monoisotopic Mass":302.17294}
{"CAS":"7758-11-4","Substance Name":"Dipotassium hydrogenorthophosphate","IUPAC Name":"Dipotassium hydrogen phosphate","Molecular Formula":"HK2O4P","SMILES":"[K+].[K+].OP([O-])([O-])=O","InChI":"InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2","InChIKey":"ZPWVASYFFYYZEW-UHFFFAOYSA-L","Average Mass":174.174,"Monoisotopic Mass":173.88866}
{"CAS":"542-32-5","Substance Name":"alpha-Aminoadipic acid","IUPAC Name":"2-Aminohexanedioic acid","Molecular Formula":"C6H11NO4","SMILES":"NC(CCCC(O)=O)C(O)=O","InChI":"InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)","InChIKey":"OYIFNHCXNCRBQI-UHFFFAOYSA-N","Average Mass":161.157,"Monoisotopic Mass":161.06881}
{"CAS":"10103-61-4","Substance Name":"Arsenic acid (H3AsO4), copper salt (1:?)"}
{"CAS":"12371-22-1","Substance Name":"Dodecachlorohexatungsten(6+) hexachloride (Cl18W6)"}
{"CAS":"NOCAS_1336180","Substance Name":"alpha-Propiolactone","Molecular Formula":"C3H4O2","SMILES":"CC1OC1=O","InChI":"InChI=1/C3H4O2/c1-2-3(4)5-2/h2H,1H3","InChIKey":"YCHXNMPJFFEIJG-UHFFFAOYNA-N","Average Mass":72.063,"Monoisotopic Mass":72.02113}
{"CAS":"97075-46-2","Substance Name":"N,N'-Dibenzhydrylethane-1,2-diamine dihydrochloride","IUPAC Name":"N~1~,N~2~-Bis(diphenylmethyl)ethane-1,2-diamine--hydrogen chloride (1/2)","Molecular Formula":"C28H30Cl2N2","SMILES":"Cl.Cl.C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C28H28N2.2ClH/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;/h1-20,27-30H,21-22H2;2*1H","InChIKey":"YRQCDCNQANSUPB-UHFFFAOYSA-N","Average Mass":465.46,"Monoisotopic Mass":464.1786}
{"CAS":"1312-43-2","Substance Name":"Indium(3+) oxide","IUPAC Name":"Indium oxide (2/3)","Molecular Formula":"In2O3","SMILES":"[O--].[O--].[O--].[In+3].[In+3]","InChI":"InChI=1S/2In.3O/q2*+3;3*-2","InChIKey":"PJXISJQVUVHSOJ-UHFFFAOYSA-N","Average Mass":277.633,"Monoisotopic Mass":277.7925}
{"CAS":"127140-88-9","Substance Name":"(4aR,9aS)-N-Ethyl-1,4,9,9a-tetrahydro-4aH-fluoren-4a-amine","Molecular Formula":"C15H19N","SMILES":"[H][C@]12CC3=CC=CC=C3[C@]1(CC=CC2)NCC","InChI":"InChI=1S/C15H19N/c1-2-16-15-10-6-5-8-13(15)11-12-7-3-4-9-14(12)15/h3-7,9,13,16H,2,8,10-11H2,1H3/t13-,15+/m0/s1","InChIKey":"DRCWOKJLSQUJPZ-DZGCQCFKSA-N","Average Mass":213.324,"Monoisotopic Mass":213.15175}
{"CAS":"18446-44-1","Substance Name":"cyclohexadecaoctaene","IUPAC Name":"Cyclohexadeca-1,3,5,7,9,11,13,15-octaene","Molecular Formula":"C16H16","SMILES":"C1=CC=CC=CC=CC=CC=CC=CC=C1","InChI":"InChI=1S/C16H16/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-16H/b2-1-,3-1?,4-2?,5-3+,6-4+,7-5?,8-6?,9-7-,10-8+,11-9?,12-10?,13-11+,14-12-,15-13?,16-14?,16-15+","InChIKey":"RDEIDWDSOWVJQA-QFZKJIIISA-N","Average Mass":208.304,"Monoisotopic Mass":208.1252}
{"CAS":"124937-51-5","Substance Name":"(R)-(+)-Tolterodine","IUPAC Name":"2-{(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl}-4-methylphenol","Molecular Formula":"C22H31NO","SMILES":"CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C","InChI":"InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1","InChIKey":"OOGJQPCLVADCPB-HXUWFJFHSA-N","Average Mass":325.496,"Monoisotopic Mass":325.24057}
{"CAS":"137433-06-8","Substance Name":"LY 235959","Molecular Formula":"C11H20NO5P","SMILES":"[H][C@@]12CC[C@H](CP(O)(O)=O)C[C@]1([H])C[C@H](NC2)C(O)=O","InChI":"InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)/t7-,8-,9+,10-/m0/s1","InChIKey":"STIRHCNEGQQBOY-QEYWKRMJSA-N","Average Mass":277.257,"Monoisotopic Mass":277.10791}
{"CAS":"82-05-3","Substance Name":"Benz[de]anthracen-7-one","IUPAC Name":"7H-Benzo[de]anthracen-7-one","Molecular Formula":"C17H10O","SMILES":"O=C1C2=CC=CC=C2C2=C3C(C=CC=C13)=CC=C2","InChI":"InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H","InChIKey":"HUKPVYBUJRAUAG-UHFFFAOYSA-N","Average Mass":230.266,"Monoisotopic Mass":230.07316}
{"CAS":"29541-85-3","Substance Name":"Oxitriptyline","IUPAC Name":"2-[(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)oxy]-N,N-dimethylacetamide","Molecular Formula":"C19H21NO2","SMILES":"CN(C)C(=O)COC1C2=CC=CC=C2CCC2=CC=CC=C12","InChI":"InChI=1S/C19H21NO2/c1-20(2)18(21)13-22-19-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)19/h3-10,19H,11-13H2,1-2H3","InChIKey":"VBEZUCAXMREMFB-UHFFFAOYSA-N","Average Mass":295.382,"Monoisotopic Mass":295.15723}
{"CAS":"956-48-9","Substance Name":"2,6-Dichloroindophenol","IUPAC Name":"2,6-Dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one","Molecular Formula":"C12H7Cl2NO2","SMILES":"OC1=CC=C(C=C1)N=C1C=C(Cl)C(=O)C(Cl)=C1","InChI":"InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H","InChIKey":"CCBICDLNWJRFPO-UHFFFAOYSA-N","Average Mass":268.09,"Monoisotopic Mass":266.98538}
{"CAS":"554-57-4","Substance Name":"Methazolamide","IUPAC Name":"N-(3-Methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide","Molecular Formula":"C5H8N4O3S2","SMILES":"CN1N=C(SC1=NC(C)=O)S(N)(=O)=O","InChI":"InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)","InChIKey":"FLOSMHQXBMRNHR-UHFFFAOYSA-N","Average Mass":236.26,"Monoisotopic Mass":236.00378}
{"CAS":"29975-16-4","Substance Name":"Estazolam","IUPAC Name":"8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","Molecular Formula":"C16H11ClN4","SMILES":"ClC1=CC=C2N3C=NN=C3CN=C(C3=CC=CC=C3)C2=C1","InChI":"InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2","InChIKey":"CDCHDCWJMGXXRH-UHFFFAOYSA-N","Average Mass":294.74,"Monoisotopic Mass":294.06722}
{"CAS":"63779-88-4","Substance Name":"2,5-Dimethoxy-4-propylamphetamine","IUPAC Name":"1-(2,5-Dimethoxy-4-propylphenyl)propan-2-amine","Molecular Formula":"C14H23NO2","SMILES":"CCCC1=CC(OC)=C(CC(C)N)C=C1OC","InChI":"InChI=1S/C14H23NO2/c1-5-6-11-8-14(17-4)12(7-10(2)15)9-13(11)16-3/h8-10H,5-7,15H2,1-4H3","InChIKey":"UEEAUFJYLUJWQJ-UHFFFAOYSA-N","Average Mass":237.343,"Monoisotopic Mass":237.17288}
{"CAS":"85-73-4","Substance Name":"Phthalylsulfathiazole","IUPAC Name":"2-({4-[(1,3-Thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid","Molecular Formula":"C17H13N3O5S2","SMILES":"OC(=O)C1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1","InChI":"InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)","InChIKey":"PBMSWVPMRUJMPE-UHFFFAOYSA-N","Average Mass":403.43,"Monoisotopic Mass":403.02966}
{"CAS":"304-55-2","Substance Name":"Succimer","IUPAC Name":"(2R,3S)-2,3-Bis(sulfanyl)butanedioic acid","Molecular Formula":"C4H6O4S2","SMILES":"OC(=O)[C@@H](S)[C@@H](S)C(O)=O","InChI":"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+","InChIKey":"ACTRVOBWPAIOHC-XIXRPRMCSA-N","Average Mass":182.21,"Monoisotopic Mass":181.97075}
{"CAS":"75-77-4","Substance Name":"Chlorotrimethylsilane","IUPAC Name":"Chloro(trimethyl)silane","Molecular Formula":"C3H9ClSi","SMILES":"C[Si](C)(C)Cl","InChI":"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","InChIKey":"IJOOHPMOJXWVHK-UHFFFAOYSA-N","Average Mass":108.64,"Monoisotopic Mass":108.0162}
{"CAS":"53-70-3","Substance Name":"Dibenz[a,h]anthracene","IUPAC Name":"Benzo[k]tetraphene","Molecular Formula":"C22H14","SMILES":"C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1","InChI":"InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H","InChIKey":"LHRCREOYAASXPZ-UHFFFAOYSA-N","Average Mass":278.354,"Monoisotopic Mass":278.10955}
{"CAS":"15520-84-0","Substance Name":"Cobalt(III) nitrate","Molecular Formula":"CoN3O9","SMILES":"[Co+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Co.3NO3/c;3*2-1(3)4/q+3;3*-1","InChIKey":"JGDIMKGYTAZXOY-UHFFFAOYSA-N","Average Mass":244.945,"Monoisotopic Mass":244.89665}
{"CAS":"2611-67-8","Substance Name":"Cyanidin 3,5-diglucoside","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyran-1-ium-5-yl beta-D-glucopyranoside chloride","Molecular Formula":"C27H31ClO16","SMILES":"[Cl-].OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1","InChIKey":"QDVZZZBBPRFPDG-DHJOXOLYSA-N","Average Mass":646.98,"Monoisotopic Mass":646.13006}
{"CAS":"82219-78-1","Substance Name":"Cefuzonam","IUPAC Name":"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-{[(1,2,3-thiadiazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","Molecular Formula":"C16H15N7O5S4","SMILES":"CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=CN=NS3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1","InChI":"InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1","InChIKey":"CXHKZHZLDMQGFF-ZSDSSEDPSA-N","Average Mass":513.58,"Monoisotopic Mass":513.00175}
{"CAS":"143257-97-0","Substance Name":"Sameridine","IUPAC Name":"N-Ethyl-1-hexyl-N-methyl-4-phenylpiperidine-4-carboxamide","Molecular Formula":"C21H34N2O","SMILES":"CCCCCCN1CCC(CC1)(C(=O)N(C)CC)C1=CC=CC=C1","InChI":"InChI=1S/C21H34N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18H2,1-3H3","InChIKey":"TYWUGCGYWNSRPS-UHFFFAOYSA-N","Average Mass":330.516,"Monoisotopic Mass":330.26711}
{"CAS":"10043-35-3","Substance Name":"Boric acid (H3BO3)","IUPAC Name":"Boric acid","Molecular Formula":"BH3O3","SMILES":"OB(O)O","InChI":"InChI=1S/BH3O3/c2-1(3)4/h2-4H","InChIKey":"KGBXLFKZBHKPEV-UHFFFAOYSA-N","Average Mass":61.83,"Monoisotopic Mass":62.01752}
{"CAS":"58-20-8","Substance Name":"Testosterone cypionate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl 3-cyclopentylpropanoate","Molecular Formula":"C27H40O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCC3CCCC3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1","InChIKey":"HPFVBGJFAYZEBE-ZLQWOROUSA-N","Average Mass":412.614,"Monoisotopic Mass":412.29775}
{"CAS":"10031-18-2","Substance Name":"Mercury bromide (HgBr)","Molecular Formula":"BrHg","SMILES":"[Br-].[Hg+]","InChI":"InChI=1S/BrH.Hg/h1H;/q;+1/p-1","InChIKey":"RSBFLMXMTDFOBK-UHFFFAOYSA-M","Average Mass":280.49,"Monoisotopic Mass":280.88898}
{"CAS":"23361-56-0","Substance Name":"Boron monofluoride monoxide","IUPAC Name":"Fluoroboranone","Molecular Formula":"BFO","SMILES":"FB=O","InChI":"InChI=1S/BFO/c2-1-3","InChIKey":"FHYICEHKTRQYRP-UHFFFAOYSA-N","Average Mass":45.81,"Monoisotopic Mass":46.00262}
{"CAS":"13965-63-4","Substance Name":"7-Pet","IUPAC Name":"(2R)-2-[(3R,4R,4aS,7R,7aR,12bS,14R)-7,9-Dimethoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[2,3-i]isoquinolin-14-yl]-4-phenylbutan-2-ol","Molecular Formula":"C31H37NO4","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CNC(C)[C@H](C4)[C@@]11C[C@]([H])([C@](C)(O)CCC3=CC=CC=C3)[C@]2(OC)C=C1","InChI":"InChI=1S/C31H37NO4/c1-19-22-16-21-10-11-23(34-3)26-25(21)30(18-32-19)27(36-26)31(35-4)15-14-29(22,30)17-24(31)28(2,33)13-12-20-8-6-5-7-9-20/h5-11,14-15,19,22,24,27,32-33H,12-13,16-18H2,1-4H3/t19?,22-,24+,27+,28+,29+,30-,31+/m0/s1","InChIKey":"CVLJKIALAXZZJQ-VAMCILOXSA-N","Average Mass":487.64,"Monoisotopic Mass":487.27226}
{"CAS":"50-52-2","Substance Name":"Thioridazine","IUPAC Name":"10-[2-(1-Methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine","Molecular Formula":"C21H26N2S2","SMILES":"CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1","InChI":"InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3","InChIKey":"KLBQZWRITKRQQV-UHFFFAOYSA-N","Average Mass":370.57,"Monoisotopic Mass":370.15374}
{"CAS":"7787-61-3","Substance Name":"Bismuth trifluoride","IUPAC Name":"Trifluorobismuthane","Molecular Formula":"BiF3","SMILES":"F[Bi](F)F","InChI":"InChI=1S/Bi.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"BRCWHGIUHLWZBK-UHFFFAOYSA-K","Average Mass":265.9756,"Monoisotopic Mass":265.97561}
{"CAS":"13446-74-7","Substance Name":"Rubidium fluoride (RbF)","IUPAC Name":"Rubidium fluoride","Molecular Formula":"FRb","SMILES":"F[Rb]","InChI":"InChI=1S/FH.Rb/h1H;/q;+1/p-1","InChIKey":"AHLATJUETSFVIM-UHFFFAOYSA-M","Average Mass":104.4662,"Monoisotopic Mass":103.91019}
{"CAS":"25134-01-4","Substance Name":"2,6-Dimethylphenol homopolymer","Molecular Formula":"(C8H10O)n","SMILES":"CC1=CC=CC(C)=C1O |c:3,6,t:1,lp:8:2,Sg:n:0,8,6,2,1,3,7,4,5::ht|","InChI":"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3"}
{"CAS":"292634-27-6","Substance Name":"Dianicline","IUPAC Name":"(5aS,8S,10aR)-6,7,9,10-Tetrahydro-5aH,11H-8,10a-methanopyrido[2',3':5,6]pyrano[2,3-d]azepine","Molecular Formula":"C13H16N2O","SMILES":"[H][C@]12CC[N@@]3CC[C@]1(C3)CC1=NC=CC=C1O2","InChI":"InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1","InChIKey":"SUPRUPHAEXPGPF-QWHCGFSZSA-N","Average Mass":216.284,"Monoisotopic Mass":216.12626}
{"CAS":"4025-59-6","Substance Name":"5β,6β-Epoxycholesterol","IUPAC Name":"5beta,6beta-5,6-Epoxycholestan-3beta-ol","Molecular Formula":"C27H46O2","SMILES":"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1","InChIKey":"PRYIJAGAEJZDBO-DTLXENBRSA-N","Average Mass":402.663,"Monoisotopic Mass":402.34978}
{"CAS":"73-67-6","Substance Name":"Toxopyrimidine","IUPAC Name":"(4-Amino-2-methylpyrimidin-5-yl)methanol","Molecular Formula":"C6H9N3O","SMILES":"CC1=NC=C(CO)C(N)=N1","InChI":"InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)","InChIKey":"VUTBELPREDJDDH-UHFFFAOYSA-N","Average Mass":139.158,"Monoisotopic Mass":139.07456}
{"CAS":"420-12-2","Substance Name":"Ethylene sulfide","IUPAC Name":"Thiirane","Molecular Formula":"C2H4S","SMILES":"C1CS1","InChI":"InChI=1S/C2H4S/c1-2-3-1/h1-2H2","InChIKey":"VOVUARRWDCVURC-UHFFFAOYSA-N","Average Mass":60.11,"Monoisotopic Mass":60.00337}
{"CAS":"114-28-3","Substance Name":"Dimethylphenylpiperazinium","IUPAC Name":"1,1-Dimethyl-4-phenylpiperazin-1-ium","Molecular Formula":"C12H19N2","SMILES":"C[N+]1(C)CCN(CC1)C1=CC=CC=C1","InChI":"InChI=1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1","InChIKey":"MKGIQRNAGSSHRV-UHFFFAOYSA-N","Average Mass":191.297,"Monoisotopic Mass":191.15428}
{"CAS":"12010-84-3","Substance Name":"Berkelium(IV) oxide","Molecular Formula":"BkO2","SMILES":"[O--].[O--].[Bk+4]","InChI":"InChI=1S/Bk.2O/q+4;2*-2","InChIKey":"HHLDADCCGFTHIT-UHFFFAOYSA-N","Average Mass":278.998,"Monoisotopic Mass":278.99}
{"CAS":"359-37-5","Substance Name":"Ethene, trifluoroiodo-","IUPAC Name":"1,1,2-Trifluoro-2-iodoethene","Molecular Formula":"C2F3I","SMILES":"FC(F)=C(F)I","InChI":"InChI=1S/C2F3I/c3-1(4)2(5)6","InChIKey":"PZVZTKFRZJMHEM-UHFFFAOYSA-N","Average Mass":207.922,"Monoisotopic Mass":207.89968}
{"CAS":"64-95-9","Substance Name":"Adiphenine","IUPAC Name":"2-(Diethylamino)ethyl diphenylacetate","Molecular Formula":"C20H25NO2","SMILES":"CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3","InChIKey":"JGOAIQNSOGZNBX-UHFFFAOYSA-N","Average Mass":311.425,"Monoisotopic Mass":311.18853}
{"CAS":"1337531-36-8","Substance Name":"GSK 2606414","Molecular Formula":"C24H20F3N5O","SMILES":"CN1C=C(C2=C1N=CN=C2N)C1=CC=CC2=C1CCN2C(=O)CC1=CC=CC(=C1)C(F)(F)F","InChI":"InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)16-6-3-7-19-17(16)8-9-32(19)20(33)11-14-4-2-5-15(10-14)24(25,26)27/h2-7,10,12-13H,8-9,11H2,1H3,(H2,28,29,30)","InChIKey":"OLFZPBDAOAGSKS-UHFFFAOYSA-N","Average Mass":451.453,"Monoisotopic Mass":451.16199}
{"CAS":"3129-43-9","Substance Name":"Testosterone valerate","IUPAC Name":"3-Oxoandrost-4-en-17beta-yl pentanoate","Molecular Formula":"C24H36O3","SMILES":"CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C24H36O3/c1-4-5-6-22(26)27-21-10-9-19-18-8-7-16-15-17(25)11-13-23(16,2)20(18)12-14-24(19,21)3/h15,18-21H,4-14H2,1-3H3/t18-,19-,20-,21-,23-,24-/m0/s1","InChIKey":"UCNQPYVHDCHENM-CGRIZKAYSA-N","Average Mass":372.549,"Monoisotopic Mass":372.26644}
{"CAS":"13966-62-6","Substance Name":"Mercury(I) hydride","Molecular Formula":"HHg","SMILES":"[HgH]","InChI":"InChI=1S/Hg.H","InChIKey":"QSHDDOUJBYECFT-UHFFFAOYSA-N","Average Mass":201.6,"Monoisotopic Mass":202.97847}
{"CAS":"14913-33-8","Substance Name":"trans-Diamminedichloroplatinum"}
{"CAS":"17920-88-6","Substance Name":"Furan, 2,2'-(1-methylethylidene)bis-","IUPAC Name":"2,2'-(Propane-2,2-diyl)difuran","Molecular Formula":"C11H12O2","SMILES":"CC(C)(C1=CC=CO1)C1=CC=CO1","InChI":"InChI=1S/C11H12O2/c1-11(2,9-5-3-7-12-9)10-6-4-8-13-10/h3-8H,1-2H3","InChIKey":"OFBSTYYRPIFDPM-UHFFFAOYSA-N","Average Mass":176.215,"Monoisotopic Mass":176.08373}
{"CAS":"18472-87-2","Substance Name":"D&C Red 28","IUPAC Name":"Disodium 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthene]-3',6'-bis(olate)","Molecular Formula":"C20H2Br4Cl4Na2O5","SMILES":"[Na+].[Na+].[O-]C1=C(Br)C2=C(C=C1Br)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=C(O2)C(Br)=C([O-])C(Br)=C1","InChI":"InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;;/h1-2,29-30H;;/q;2*+1/p-2","InChIKey":"OOYIOIOOWUGAHD-UHFFFAOYSA-L","Average Mass":829.63,"Monoisotopic Mass":823.51852}
{"CAS":"62013-04-1","Substance Name":"Dirithromycin","IUPAC Name":"(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-Ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-\ndioxa-14-azabicyclo[11.3.1]heptadecan-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside","Molecular Formula":"C42H78N2O14","SMILES":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@@H]([C@H]2C)[C@]1(C)O","InChI":"InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,39+,40-,41-,42-/m1/s1","InChIKey":"WLOHNSSYAXHWNR-NXPDYKKBSA-N","Average Mass":835.086,"Monoisotopic Mass":834.5453}
{"CAS":"37996-46-6","Substance Name":"2,3-dihydrothiepine","IUPAC Name":"2,3-Dihydrothiepine","Molecular Formula":"C6H8S","SMILES":"C1CC=CC=CS1","InChI":"InChI=1S/C6H8S/c1-2-4-6-7-5-3-1/h1-3,5H,4,6H2","InChIKey":"QSZUTAPGRWXHEO-UHFFFAOYSA-N","Average Mass":112.19,"Monoisotopic Mass":112.03467}
{"CAS":"553-79-7","Substance Name":"5-Nitro-2-propoxyaniline","IUPAC Name":"5-Nitro-2-propoxyaniline","Molecular Formula":"C9H12N2O3","SMILES":"CCCOC1=C(N)C=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3","InChIKey":"RXQCEGOUSFBKPI-UHFFFAOYSA-N","Average Mass":196.206,"Monoisotopic Mass":196.08479}
{"CAS":"14979-97-6","Substance Name":"4'-Methoxy-a-pyrrolidinopentiophenone","Molecular Formula":"C16H23NO2","SMILES":"CCCC(N1CCCC1)C(=O)C1=CC=C(OC)C=C1","InChI":"InChI=1/C16H23NO2/c1-3-6-15(17-11-4-5-12-17)16(18)13-7-9-14(19-2)10-8-13/h7-10,15H,3-6,11-12H2,1-2H3","InChIKey":"HWYVHRCKBXGZLV-UHFFFAOYNA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"13777-25-8","Substance Name":"Zirconium bromide (ZrBr4), (T-4)-","IUPAC Name":"Zirconium(4+) tetrabromide","Molecular Formula":"Br4Zr","SMILES":"Br[Zr](Br)(Br)Br","InChI":"InChI=1S/4BrH.Zr/h4*1H;/q;;;;+4/p-4","InChIKey":"LSWWNKUULMMMIL-UHFFFAOYSA-J","Average Mass":410.84,"Monoisotopic Mass":405.57805}
{"CAS":"1562-00-1","Substance Name":"Sodium 2-hydroxyethanesulfonate","IUPAC Name":"Sodium 2-hydroxyethane-1-sulfonate","Molecular Formula":"C2H5NaO4S","SMILES":"[Na+].OCCS([O-])(=O)=O","InChI":"InChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);/q;+1/p-1","InChIKey":"LADXKQRVAFSPTR-UHFFFAOYSA-M","Average Mass":148.11,"Monoisotopic Mass":147.98062}
{"CAS":"1088-56-8","Substance Name":"Lumiflavin","IUPAC Name":"7,8,10-Trimethylbenzo[g]pteridine-2,4(3H,10H)-dione","Molecular Formula":"C13H12N4O2","SMILES":"CN1C2=CC(C)=C(C)C=C2N=C2C(=O)NC(=O)N=C12","InChI":"InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)","InChIKey":"KPDQZGKJTJRBGU-UHFFFAOYSA-N","Average Mass":256.265,"Monoisotopic Mass":256.09603}
{"CAS":"167354-41-8","Substance Name":"LY335979","IUPAC Name":"(2R)-1-{4-[(1aR,6r,10bS)-1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c][7]annulen-6-yl]piperazin-1-yl}-3-[(quinolin-5-yl)oxy]propan-2-ol","Molecular Formula":"C32H31F2N3O2","SMILES":"O[C@@H](COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)[C@@H]1C2=C(C=CC=C2)[C@@H]2[C@H](C3=C1C=CC=C3)C2(F)F","InChI":"InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1","InChIKey":"IHOVFYSQUDPMCN-DBEBIPAYSA-N","Average Mass":527.616,"Monoisotopic Mass":527.23843}
{"CAS":"41483-43-6","Substance Name":"Bupirimate","IUPAC Name":"5-Butyl-2-(ethylamino)-6-methylpyrimidin-4-yl dimethylsulfamate","Molecular Formula":"C13H24N4O3S","SMILES":"CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C","InChI":"InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)","InChIKey":"DSKJPMWIHSOYEA-UHFFFAOYSA-N","Average Mass":316.42,"Monoisotopic Mass":316.15691}
{"CAS":"NOCAS_1336344","Substance Name":"Potassium polonide"}
{"CAS":"78-41-1","Substance Name":"Triparanol","IUPAC Name":"2-(4-Chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethan-1-ol","Molecular Formula":"C27H32ClNO2","SMILES":"CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C1","InChI":"InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3","InChIKey":"SYHDSBBKRLVLFF-UHFFFAOYSA-N","Average Mass":438.01,"Monoisotopic Mass":437.21216}
{"CAS":"NOCAS_1027098","Substance Name":"Hafnium(IV) carbide","Molecular Formula":"CHf","SMILES":"[C-]#[Hf+]","InChI":"InChI=1S/C.Hf/q-1;+1","InChIKey":"NVDNLVYQHRUYJA-UHFFFAOYSA-N","Average Mass":190.5,"Monoisotopic Mass":191.94656}
{"CAS":"56-29-1","Substance Name":"Hexobarbital","IUPAC Name":"5-(Cyclohex-1-en-1-yl)-2-hydroxy-1,5-dimethylpyrimidine-4,6(1H,5H)-dione","Molecular Formula":"C12H16N2O3","SMILES":"CN1C(O)=NC(=O)C(C)(C2=CCCCC2)C1=O","InChI":"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","InChIKey":"UYXAWHWODHRRMR-UHFFFAOYSA-N","Average Mass":236.271,"Monoisotopic Mass":236.11609}
{"CAS":"2170842-23-4","Substance Name":"Pneumococcal conjugate vaccine"}
{"CAS":"71-00-1","Substance Name":"L-Histidine","IUPAC Name":"L-Histidine","Molecular Formula":"C6H9N3O2","SMILES":"N[C@@H](CC1=CN=CN1)C(O)=O","InChI":"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","InChIKey":"HNDVDQJCIGZPNO-YFKPBYRVSA-N","Average Mass":155.157,"Monoisotopic Mass":155.06948}
{"CAS":"456-59-7","Substance Name":"Cyclandelate","IUPAC Name":"3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate","Molecular Formula":"C17H24O3","SMILES":"CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1","InChI":"InChI=1/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3","InChIKey":"WZHCOOQXZCIUNC-UHFFFAOYSA-N","Average Mass":276.376,"Monoisotopic Mass":276.17255}
{"CAS":"102-66-9","Substance Name":"Aspartic acid-beta-4-nitroanilide","IUPAC Name":"N-[(4-Nitrophenyl)carbamoyl]-beta-alanine","Molecular Formula":"C10H11N3O5","SMILES":"OC(=O)CCNC(=O)NC1=CC=C(C=C1)[N+]([O-])=O","InChI":"InChI=1S/C10H11N3O5/c14-9(15)5-6-11-10(16)12-7-1-3-8(4-2-7)13(17)18/h1-4H,5-6H2,(H,14,15)(H2,11,12,16)","InChIKey":"MYMZLBHZVRWYRE-UHFFFAOYSA-N","Average Mass":253.214,"Monoisotopic Mass":253.06987}
{"CAS":"112965-21-6","Substance Name":"Calcipotriene","IUPAC Name":"(1S,3R,5Z,7E,22E,24S)-26,27-Cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol","Molecular Formula":"C27H40O3","SMILES":"[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)\\C=C\\[C@@H](O)C1CC1","InChI":"InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1","InChIKey":"LWQQLNNNIPYSNX-UROSTWAQSA-N","Average Mass":412.614,"Monoisotopic Mass":412.29775}
{"CAS":"107-22-2","Substance Name":"Glyoxal","IUPAC Name":"Oxaldehyde","Molecular Formula":"C2H2O2","SMILES":"O=CC=O","InChI":"InChI=1S/C2H2O2/c3-1-2-4/h1-2H","InChIKey":"LEQAOMBKQFMDFZ-UHFFFAOYSA-N","Average Mass":58.036,"Monoisotopic Mass":58.00548}
{"CAS":"1071-83-6","Substance Name":"Glyphosate","IUPAC Name":"N-(Phosphonomethyl)glycine","Molecular Formula":"C3H8NO5P","SMILES":"OC(=O)CNCP(O)(O)=O","InChI":"InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)","InChIKey":"XDDAORKBJWWYJS-UHFFFAOYSA-N","Average Mass":169.073,"Monoisotopic Mass":169.01401}
{"CAS":"23319-63-3","Substance Name":"Molybdenum, (hexamethylphosphoric triamide-kappaO)oxodiperoxy(pyridine)-, (PB-7-34-1222'2')-","Molecular Formula":"C11H23MoN4O6P","SMILES":"[Mo+4].[O-][O-].[O-][O-].[O-][N+]1=CC=CC=C1.CN(C)P(=O)(N(C)C)N(C)C","InChI":"InChI=1S/C6H18N3OP.C5H5NO.Mo.2O2/c1-7(2)11(10,8(3)4)9(5)6;7-6-4-2-1-3-5-6;;2*1-2/h1-6H3;1-5H;;;/q;;+4;2*-2","InChIKey":"JYMCQTJJOKEIFZ-UHFFFAOYSA-N","Average Mass":434.25,"Monoisotopic Mass":436.04093}
{"CAS":"107-06-2","Substance Name":"1,2-Dichloroethane","IUPAC Name":"1,2-Dichloroethane","Molecular Formula":"C2H4Cl2","SMILES":"ClCCCl","InChI":"InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2","InChIKey":"WSLDOOZREJYCGB-UHFFFAOYSA-N","Average Mass":98.95,"Monoisotopic Mass":97.969}
{"CAS":"7789-66-4","Substance Name":"Silicon tetrabromide","IUPAC Name":"Tetrabromosilane","Molecular Formula":"Br4Si","SMILES":"Br[Si](Br)(Br)Br","InChI":"InChI=1S/Br4Si/c1-5(2,3)4","InChIKey":"AIFMYMZGQVTROK-UHFFFAOYSA-N","Average Mass":347.701,"Monoisotopic Mass":343.65028}
{"CAS":"96-64-0","Substance Name":"Soman","IUPAC Name":"3,3-Dimethylbutan-2-yl methylphosphonofluoridate","Molecular Formula":"C7H16FO2P","SMILES":"CC(OP(C)(F)=O)C(C)(C)C","InChI":"InChI=1/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3","InChIKey":"GRXKLBBBQUKJJZ-UHFFFAOYSA-N","Average Mass":182.175,"Monoisotopic Mass":182.0872}
{"CAS":"38212-33-8","Substance Name":"1-(4-Chlorophenyl)piperazine","IUPAC Name":"1-(4-Chlorophenyl)piperazine","Molecular Formula":"C10H13ClN2","SMILES":"ClC1=CC=C(C=C1)N1CCNCC1","InChI":"InChI=1S/C10H13ClN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2","InChIKey":"UNEIHNMKASENIG-UHFFFAOYSA-N","Average Mass":196.68,"Monoisotopic Mass":196.07673}
{"CAS":"NOCAS_1336066","Substance Name":"Chamuvarinin","Molecular Formula":"C37H64O6","SMILES":"[H][C@@]1(CC[C@@H](O1)[C@@]1([H])CC[C@H](O1)[C@]1([H])CCC[C@H](CCCCCC)O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O","InChI":"InChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3/t28-,30-,31+,32+,33-,34-,35+,36+/m0/s1","InChIKey":"IWOYCFRIFNMRSY-QVAUTIRCSA-N","Average Mass":604.913,"Monoisotopic Mass":604.47029}
{"CAS":"54037-14-8","Substance Name":"Bohrium","IUPAC Name":"Bohrium","Molecular Formula":"Bh","SMILES":"[Bh]","Average Mass":270,"Monoisotopic Mass":270}
{"CAS":"3576-64-5","Substance Name":"Clefamide","IUPAC Name":"2,2-Dichloro-N-(2-hydroxyethyl)-N-{[4-(4-nitrophenoxy)phenyl]methyl}acetamide","Molecular Formula":"C17H16Cl2N2O5","SMILES":"OCCN(CC1=CC=C(OC2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)C(Cl)Cl","InChI":"InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2","InChIKey":"ODCUSWJXZDHLKV-UHFFFAOYSA-N","Average Mass":399.22,"Monoisotopic Mass":398.04363}
{"CAS":"60008-03-9","Substance Name":"2',2'-Dimethyl-2H,2'H-(3,8')bi(1-benzopyranyl)-7,5'-diol","IUPAC Name":"2',2'-Dimethyl-2H,2'H-[3,8'-bi-1-benzopyran]-5',7-diol","Molecular Formula":"C20H18O4","SMILES":"CC1(C)OC2=C(C=CC(O)=C2C=C1)C1=CC2=C(OC1)C=C(O)C=C2","InChI":"InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3","InChIKey":"NGGYSPUAKQMTNP-UHFFFAOYSA-N","Average Mass":322.36,"Monoisotopic Mass":322.12051}
{"CAS":"22862-76-6","Substance Name":"Anisomycin","IUPAC Name":"(2R,3S,4S)-4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate","Molecular Formula":"C14H19NO4","SMILES":"COC1=CC=C(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)C=C1","InChI":"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","InChIKey":"YKJYKKNCCRKFSL-RDBSUJKOSA-N","Average Mass":265.309,"Monoisotopic Mass":265.13141}
{"CAS":"90729-41-2","Substance Name":"Oxodipine","IUPAC Name":"Ethyl methyl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate","Molecular Formula":"C19H21NO6","SMILES":"CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=C1OCO2)C(=O)OC","InChI":"InChI=1S/C19H21NO6/c1-5-24-19(22)15-11(3)20-10(2)14(18(21)23-4)16(15)12-7-6-8-13-17(12)26-9-25-13/h6-8,16,20H,5,9H2,1-4H3","InChIKey":"MSOAVHHAZCMHDI-UHFFFAOYSA-N","Average Mass":359.378,"Monoisotopic Mass":359.13689}
{"CAS":"67121-76-0","Substance Name":"Fluperlapine","IUPAC Name":"3-Fluoro-6-(4-methylpiperazin-1-yl)-11H-dibenzo[b,e]azepine","Molecular Formula":"C19H20FN3","SMILES":"CN1CCN(CC1)C1=NC2=CC(F)=CC=C2CC2=C1C=CC=C2","InChI":"InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3","InChIKey":"OBWGMKKHCLHVIE-UHFFFAOYSA-N","Average Mass":309.388,"Monoisotopic Mass":309.16413}
{"CAS":"9003-05-8","Substance Name":"Polyacrylamide","IUPAC Name":"Polyprop-2-enamide","Molecular Formula":"(C3H5NO)n","SMILES":"NC(=O)C=C |lp:0:1,2:2,Sg:n:0,2,4,3,1::ht|","InChI":"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)"}
{"CAS":"131-28-2","Substance Name":"Narceine","IUPAC Name":"6-({6-[2-(Dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}acetyl)-2,3-dimethoxybenzoic acid","Molecular Formula":"C23H27NO8","SMILES":"COC1=C(OC)C(C(O)=O)=C(C=C1)C(=O)CC1=C(OC)C2=C(OCO2)C=C1CCN(C)C","InChI":"InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)","InChIKey":"DEXMFYZAHXMZNM-UHFFFAOYSA-N","Average Mass":445.468,"Monoisotopic Mass":445.17367}
{"CAS":"13103-34-9","Substance Name":"Boldenone undecylenate","IUPAC Name":"3-Oxoandrosta-1,4-dien-17beta-yl undec-10-enoate","Molecular Formula":"C30H44O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C","InChI":"InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1","InChIKey":"AHMMSNQYOPMLSX-CNQKSJKFSA-N","Average Mass":452.679,"Monoisotopic Mass":452.32905}
{"CAS":"1154028-82-6","Substance Name":"Molidustat","IUPAC Name":"2-[6-(Morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one","Molecular Formula":"C13H14N8O2","SMILES":"O=C1N(NC=C1N1C=CN=N1)C1=CC(=NC=N1)N1CCOCC1","InChI":"InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2","InChIKey":"IJMBOKOTALXLKS-UHFFFAOYSA-N","Average Mass":314.309,"Monoisotopic Mass":314.12397}
{"CAS":"27725-91-3","Substance Name":"1,4,7-trioxonane","IUPAC Name":"1,4,7-Trioxonane","Molecular Formula":"C6H12O3","SMILES":"C1COCCOCCO1","InChI":"InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2","InChIKey":"RCIDBLLMZGGECJ-UHFFFAOYSA-N","Average Mass":132.159,"Monoisotopic Mass":132.07864}
{"CAS":"72905-30-7","Substance Name":"Trichloro(2,2′,2′′-terpyridine)ruthenium","Molecular Formula":"C15H11Cl3N3Ru","SMILES":"[Cl-].[Cl-].[Cl-].[Ru+3].C1=CN=C(C=C1)C1=CC=CC(=N1)C1=CC=CC=N1","InChI":"InChI=1S/C15H11N3.3ClH.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;;;;/h1-11H;3*1H;/q;;;;+3/p-3","InChIKey":"YDKDTFLOHRMCRP-UHFFFAOYSA-K","Average Mass":440.69,"Monoisotopic Mass":439.9062}
{"CAS":"1035535-90-0","Substance Name":"(2′R,3R)-2′-Methylspiro[1-azabicyclo[2.2.2]octane-3,5′-[1,3]oxathiolane]","Molecular Formula":"C10H17NOS","SMILES":"C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1","InChI":"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1","InChIKey":"WUTYZMFRCNBCHQ-PSASIEDQSA-N","Average Mass":199.31,"Monoisotopic Mass":199.10308}
{"CAS":"26590-75-0","Substance Name":"1,4-Benzenedicarboxylic acid, polymer with 1,3-propanediol"}
{"CAS":"76-57-3","Substance Name":"Codeine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol","Molecular Formula":"C18H21NO3","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2O","InChI":"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1","InChIKey":"OROGSEYTTFOCAN-DNJOTXNNSA-N","Average Mass":299.37,"Monoisotopic Mass":299.15214}
{"CAS":"1345-04-6","Substance Name":"Antimony trisulfide colloid","IUPAC Name":"Distibathiane-1,3-dithione","Molecular Formula":"S3Sb2","SMILES":"S=[Sb]S[Sb]=S","InChI":"InChI=1S/3S.2Sb","InChIKey":"IHBMMJGTJFPEQY-UHFFFAOYSA-N","Average Mass":339.7,"Monoisotopic Mass":337.72383}
{"CAS":"88909-96-0","Substance Name":"Isodibut","IUPAC Name":"4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoic acid","Molecular Formula":"C16H13NO4","SMILES":"OC(=O)CCCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O","InChI":"InChI=1S/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)","InChIKey":"ZHXRDXTYPCPBTI-UHFFFAOYSA-N","Average Mass":283.283,"Monoisotopic Mass":283.08446}
{"CAS":"2468-21-5","Substance Name":"Catharanthine","IUPAC Name":"Methyl (6R)-2alpha,5beta,18beta-3,4-didehydroibogamine-18-carboxylate","Molecular Formula":"C21H24N2O2","SMILES":"[H][C@@]12CN3CCC4=C(NC5=CC=CC=C45)[C@](C1)(C(=O)OC)[C@@]3([H])C(CC)=C2","InChI":"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1","InChIKey":"CMKFQVZJOWHHDV-NQZBTDCJSA-N","Average Mass":336.435,"Monoisotopic Mass":336.18378}
{"CAS":"1092551-88-6","Substance Name":"TRC-150094","IUPAC Name":"3-{4-[(7-Hydroxy-6-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid","Molecular Formula":"C19H24N2O3","SMILES":"CC1=NN(CCC(O)=O)C(C)=C1CC1=C2CCCC2=C(O)C(C)=C1","InChI":"InChI=1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)","InChIKey":"OFUOCIUIWKDKPA-UHFFFAOYSA-N","Average Mass":328.412,"Monoisotopic Mass":328.17869}
{"CAS":"3710-84-7","Substance Name":"N,N-Diethylhydroxylamine","IUPAC Name":"N-Ethyl-N-hydroxyethanamine","Molecular Formula":"C4H11NO","SMILES":"CCN(O)CC","InChI":"InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3","InChIKey":"FVCOIAYSJZGECG-UHFFFAOYSA-N","Average Mass":89.138,"Monoisotopic Mass":89.08406}
{"CAS":"25614-03-3","Substance Name":"Bromocriptine","IUPAC Name":"2-Bromo-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman","Molecular Formula":"C32H40BrN5O5","SMILES":"CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C","InChI":"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1","InChIKey":"OZVBMTJYIDMWIL-AYFBDAFISA-N","Average Mass":654.606,"Monoisotopic Mass":653.22128}
{"CAS":"87-00-3","Substance Name":"dl-Homatropine","IUPAC Name":"(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl hydroxy(phenyl)acetate","Molecular Formula":"C16H21NO3","SMILES":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1","InChI":"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?","InChIKey":"ZTVIKZXZYLEVOL-MCOXGKPRSA-N","Average Mass":275.348,"Monoisotopic Mass":275.15214}
{"CAS":"94-96-2","Substance Name":"2-Ethyl-1,3-hexanediol","IUPAC Name":"2-Ethylhexane-1,3-diol","Molecular Formula":"C8H18O2","SMILES":"CCCC(O)C(CC)CO","InChI":"InChI=1/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3","InChIKey":"RWLALWYNXFYRGW-UHFFFAOYSA-N","Average Mass":146.23,"Monoisotopic Mass":146.13068}
{"CAS":"288-14-2","Substance Name":"Isoxazole","IUPAC Name":"1,2-Oxazole","Molecular Formula":"C3H3NO","SMILES":"O1C=CC=N1","InChI":"InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H","InChIKey":"CTAPFRYPJLPFDF-UHFFFAOYSA-N","Average Mass":69.063,"Monoisotopic Mass":69.02146}
{"CAS":"81996-46-5","Substance Name":"KMUP-1","IUPAC Name":"7-{2-[4-(2-Chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C19H23ClN6O2","SMILES":"CN1C2=C(N(CCN3CCN(CC3)C3=CC=CC=C3Cl)C=N2)C(=O)N(C)C1=O","InChI":"InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3","InChIKey":"NIDVDYQCGWISJZ-UHFFFAOYSA-N","Average Mass":402.88,"Monoisotopic Mass":402.1571}
{"CAS":"3116-07-2","Substance Name":"Acetomepregenol","IUPAC Name":"6-Methyl-20-oxo-3beta-pregna-4,6-diene-3,17-diyl diacetate","Molecular Formula":"C26H36O5","SMILES":"[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=C[C@H](CC[C@]12C)OC(C)=O","InChI":"InChI=1S/C26H36O5/c1-15-13-20-21(24(5)10-7-19(14-23(15)24)30-17(3)28)8-11-25(6)22(20)9-12-26(25,16(2)27)31-18(4)29/h13-14,19-22H,7-12H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-/m0/s1","InChIKey":"SDHHPVPFUVQWKY-AVHYYFBHSA-N","Average Mass":428.569,"Monoisotopic Mass":428.25627}
{"CAS":"286834-85-3","Substance Name":"1-(1-benzofuran-6-yl)propan-2-amine","IUPAC Name":"1-(1-Benzofuran-6-yl)propan-2-amine","Molecular Formula":"C11H13NO","SMILES":"CC(N)CC1=CC2=C(C=CO2)C=C1","InChI":"InChI=1/C11H13NO/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-5,7-8H,6,12H2,1H3","InChIKey":"FQDAMYLMQQKPRX-UHFFFAOYSA-N","Average Mass":175.231,"Monoisotopic Mass":175.09971}
{"CAS":"34316-15-9","Substance Name":"Cheleritrine","IUPAC Name":"1,2-Dimethoxy-12-methyl-9H-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium","Molecular Formula":"C21H18NO4","SMILES":"COC1=CC=C2C3=CC=C4C=C5OCOC5=CC4=C3[N+](C)=CC2=C1OC","InChI":"InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1","InChIKey":"LLEJIEBFSOEYIV-UHFFFAOYSA-N","Average Mass":348.377,"Monoisotopic Mass":348.12303}
{"CAS":"54532-45-5","Substance Name":"Amanullinic acid","Molecular Formula":"C62H88","SMILES":"CCC(C)C1CC(=C)CCC(=C)C2CC3=C(CC4=CC(C)=CC=C34)C(=C)CC(CC(=C)CCC1=C)C(=C)CC(CC(C)=C)C(=C)C1CC(C)CC1C(=C)CC(C(C)CC)C(=C)C2","InChI":"InChI=1/C62H88/c1-18-43(9)57-29-41(7)20-23-45(11)53-33-48(14)58(44(10)19-2)35-50(16)59-30-42(8)31-61(59)51(17)54(26-38(3)4)32-47(13)52(27-39(5)21-24-46(57)12)34-49(15)60-37-55-28-40(6)22-25-56(55)62(60)36-53/h22,25,28,42-44,52-54,57-59,61H,3,5,7,11-21,23-24,26-27,29-37H2,1-2,4,6,8-10H3","InChIKey":"MFYZBHYVQKPGTA-UHFFFAOYNA-N","Average Mass":833.386,"Monoisotopic Mass":832.6886}
{"CAS":"608-93-5","Substance Name":"Pentachlorobenzene","IUPAC Name":"1,2,3,4,5-Pentachlorobenzene","Molecular Formula":"C6HCl5","SMILES":"ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl","InChI":"InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H","InChIKey":"CEOCDNVZRAIOQZ-UHFFFAOYSA-N","Average Mass":250.32,"Monoisotopic Mass":247.85209}
{"CAS":"13777-22-5","Substance Name":"Hafnium bromide (HfBr4)","IUPAC Name":"Hafnium tetrabromide","Molecular Formula":"Br4Hf","SMILES":"Br[Hf](Br)(Br)Br","InChI":"InChI=1S/4BrH.Hf/h4*1H;/q;;;;+4/p-4","InChIKey":"FEEFWFYISQGDKK-UHFFFAOYSA-J","Average Mass":498.11,"Monoisotopic Mass":495.61991}
{"CAS":"209860-87-7","Substance Name":"Tafluprost","Molecular Formula":"C25H34F2O5","SMILES":"[H]O[C@]1([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])C(\\[H])=C(\\[H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(\\[H])=C(/[H])C(F)(F)C([H])([H])OC1=C([H])C([H])=C([H])C([H])=C1[H]","InChI":"InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1","InChIKey":"WSNODXPBBALQOF-VEJSHDCNSA-N","Average Mass":452.539,"Monoisotopic Mass":452.23743}
{"CAS":"13042-18-7","Substance Name":"Fendiline","IUPAC Name":"3,3-Diphenyl-N-(1-phenylethyl)propan-1-amine","Molecular Formula":"C23H25N","SMILES":"CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3","InChIKey":"NMKSAYKQLCHXDK-UHFFFAOYSA-N","Average Mass":315.46,"Monoisotopic Mass":315.1987}
{"CAS":"2691-41-0","Substance Name":"Cyclotetramethylenetetranitramine","IUPAC Name":"1,3,5,7-Tetranitro-1,3,5,7-tetrazocane","Molecular Formula":"C4H8N8O8","SMILES":"[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2","InChIKey":"UZGLIIJVICEWHF-UHFFFAOYSA-N","Average Mass":296.156,"Monoisotopic Mass":296.04651}
{"CAS":"2618-25-9","Substance Name":"Ioglycamic acid","IUPAC Name":"3,3'-{Oxybis[(1-oxoethane-2,1-diyl)azanediyl]}bis(2,4,6-triiodobenzoic acid)","Molecular Formula":"C18H10I6N2O7","SMILES":"OC(=O)C1=C(I)C(NC(=O)COCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I","InChI":"InChI=1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)","InChIKey":"FZDZULUFHNDEDJ-UHFFFAOYSA-N","Average Mass":1127.712,"Monoisotopic Mass":1127.47562}
{"CAS":"570-59-2","Substance Name":"5alpha-Pregnan-17alpha-ol-3,20-dione","IUPAC Name":"17-Hydroxy-5alpha-pregnane-3,20-dione","Molecular Formula":"C21H32O3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14,16-18,24H,4-12H2,1-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1","InChIKey":"UUOHXXXJRQGPLC-JJFNZWTKSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"14312-00-6","Substance Name":"Cadmium chromate","Molecular Formula":"CdCrO4","SMILES":"[Cd++].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cd.Cr.4O/q+2;;;;2*-1","InChIKey":"GLPMHULIKFGNIJ-UHFFFAOYSA-N","Average Mass":228.406,"Monoisotopic Mass":229.82353}
{"CAS":"70197-13-6","Substance Name":"Methylrhenium trioxide","IUPAC Name":"Methyl[tris(oxido)]rhenium","Molecular Formula":"CH3O3Re","SMILES":"C[Re](=O)(=O)=O","InChI":"InChI=1S/CH3.3O.Re/h1H3;;;;","InChIKey":"PQTLALPZRPFYIT-UHFFFAOYSA-N","Average Mass":249.239,"Monoisotopic Mass":249.96397}
{"CAS":"103222-11-3","Substance Name":"Vapreotide","IUPAC Name":"(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-7-(\npropan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide","Molecular Formula":"C57H70N12O9S2","SMILES":"CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(N)=O)NC(=O)[C@H](N)CC1=CC=CC=C1","InChI":"InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)/t40-,43+,44+,45+,46-,47+,48+,49+/m1/s1","InChIKey":"SWXOGPJRIDTIRL-DOUNNPEJSA-N","Average Mass":1131.38,"Monoisotopic Mass":1130.48301}
{"CAS":"14596-10-2","Substance Name":"Americium 241","IUPAC Name":"(~241~Am)Americium","Molecular Formula":"[241Am]","SMILES":"[241Am]","InChI":"InChI=1S/Am/i1-2","InChIKey":"LXQXZNRPTYVCNG-YPZZEJLDSA-N","Average Mass":241.05682,"Monoisotopic Mass":241.05682}
{"CAS":"289-80-5","Substance Name":"Pyridazine","IUPAC Name":"Pyridazine","Molecular Formula":"C4H4N2","SMILES":"C1=CC=NN=C1","InChI":"InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H","InChIKey":"PBMFSQRYOILNGV-UHFFFAOYSA-N","Average Mass":80.09,"Monoisotopic Mass":80.03745}
{"CAS":"1592-20-7","Substance Name":"Benzene, 1-(chloromethyl)-4-ethenyl-","IUPAC Name":"1-(Chloromethyl)-4-ethenylbenzene","Molecular Formula":"C9H9Cl","SMILES":"ClCC1=CC=C(C=C)C=C1","InChI":"InChI=1S/C9H9Cl/c1-2-8-3-5-9(7-10)6-4-8/h2-6H,1,7H2","InChIKey":"ZRZHXNCATOYMJH-UHFFFAOYSA-N","Average Mass":152.62,"Monoisotopic Mass":152.03928}
{"CAS":"479-41-4","Substance Name":"3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-Dihydro-2H-Indol-2-one","Molecular Formula":"C16H10N2O2","SMILES":"O=C1NC2=C(C=CC=C2)C1=C1NC2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)","InChIKey":"CRDNMYFJWFXOCH-UHFFFAOYSA-N","Average Mass":262.268,"Monoisotopic Mass":262.07423}
{"CAS":"89371-37-9","Substance Name":"Imidapril","IUPAC Name":"(4S)-3-{N-[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid","Molecular Formula":"C20H27N3O6","SMILES":"CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1[C@@H](CN(C)C1=O)C(O)=O","InChI":"InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1","InChIKey":"KLZWOWYOHUKJIG-BPUTZDHNSA-N","Average Mass":405.451,"Monoisotopic Mass":405.18999}
{"CAS":"77-73-6","Substance Name":"Dicyclopentadiene","IUPAC Name":"3a,4,7,7a-Tetrahydro-1H-4,7-methanoindene","Molecular Formula":"C10H12","SMILES":"C1C=CC2C3CC(C=C3)C12","InChI":"InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2","InChIKey":"HECLRDQVFMWTQS-UHFFFAOYSA-N","Average Mass":132.206,"Monoisotopic Mass":132.0939}
{"CAS":"108-90-7","Substance Name":"Chlorobenzene","IUPAC Name":"Chlorobenzene","Molecular Formula":"C6H5Cl","SMILES":"ClC1=CC=CC=C1","InChI":"InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H","InChIKey":"MVPPADPHJFYWMZ-UHFFFAOYSA-N","Average Mass":112.56,"Monoisotopic Mass":112.00798}
{"CAS":"115-90-2","Substance Name":"Fensulfothion","IUPAC Name":"O,O-Diethyl O-[4-(methanesulfinyl)phenyl] phosphorothioate","Molecular Formula":"C11H17O4PS2","SMILES":"CCOP(=S)(OCC)OC1=CC=C(C=C1)S(C)=O","InChI":"InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3","InChIKey":"XDNBJTQLKCIJBV-UHFFFAOYSA-N","Average Mass":308.35,"Monoisotopic Mass":308.03059}
{"CAS":"2886-65-9","Substance Name":"Norfludiazepam","IUPAC Name":"7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C15H10ClFN2O","SMILES":"FC1=CC=CC=C1C1=NCC(=O)NC2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)","InChIKey":"UVCOILFBWYKHHB-UHFFFAOYSA-N","Average Mass":288.71,"Monoisotopic Mass":288.04657}
{"CAS":"39161-84-7","Substance Name":"4-Mercaptophenylacetic acid","IUPAC Name":"(4-Sulfanylphenyl)acetic acid","Molecular Formula":"C8H8O2S","SMILES":"OC(=O)CC1=CC=C(S)C=C1","InChI":"InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)","InChIKey":"ORXSLDYRYTVAPC-UHFFFAOYSA-N","Average Mass":168.21,"Monoisotopic Mass":168.0245}
{"CAS":"73032-97-0","Substance Name":"Lysergic acid diallylamide","Molecular Formula":"C22H25N3O","SMILES":"[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N(CC=C)CC=C","InChI":"InChI=1S/C22H25N3O/c1-4-9-25(10-5-2)22(26)16-11-18-17-7-6-8-19-21(17)15(13-23-19)12-20(18)24(3)14-16/h4-8,11,13,16,20,23H,1-2,9-10,12,14H2,3H3/t16-,20-/m1/s1","InChIKey":"VAMQYGHNZLRSSA-OXQOHEQNSA-N","Average Mass":347.462,"Monoisotopic Mass":347.19976}
{"CAS":"68795-37-9","Substance Name":"5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyran-1-ium-3-yl hexopyranoside","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyran-1-ium-3-yl beta-D-glucopyranoside","Molecular Formula":"C22H23O11","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O","InChI":"InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1","InChIKey":"ZZWPMFROUHHAKY-OUUKCGNVSA-O","Average Mass":463.414,"Monoisotopic Mass":463.12349}
{"CAS":"590-86-3","Substance Name":"3-Methylbutanal","IUPAC Name":"3-Methylbutanal","Molecular Formula":"C5H10O","SMILES":"CC(C)CC=O","InChI":"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3","InChIKey":"YGHRJJRRZDOVPD-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"16369-53-2","Substance Name":"9,10-Didehydro-N-(2-hydroxyethyl)-6-methylergoline-8beta-carboxamide","IUPAC Name":"N-(2-Hydroxyethyl)-6-methyl-9,10-didehydroergoline-8beta-carboxamide","Molecular Formula":"C18H21N3O2","SMILES":"CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)NCCO","InChI":"InChI=1S/C18H21N3O2/c1-21-10-12(18(23)19-5-6-22)7-14-13-3-2-4-15-17(13)11(9-20-15)8-16(14)21/h2-4,7,9,12,16,20,22H,5-6,8,10H2,1H3,(H,19,23)/t12-,16-/m1/s1","InChIKey":"MASOQEHOSJDSMH-MLGOLLRUSA-N","Average Mass":311.385,"Monoisotopic Mass":311.16338}
{"CAS":"72746-33-9","Substance Name":"Zeta-Carotene","Molecular Formula":"C40H60","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(/C)=C/C=C/C=C(\\C)/C=C/C=C(/C)CC\\C=C(/C)CCC=C(C)C","InChI":"InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-","InChIKey":"BIWLELKAFXRPDE-ZURBLSRNSA-N","Average Mass":540.92,"Monoisotopic Mass":540.4695}
{"CAS":"758-48-5","Substance Name":"Perfluoromethyldiethylamine","IUPAC Name":"1,1,2,2,2-Pentafluoro-N-(pentafluoroethyl)-N-(trifluoromethyl)ethan-1-amine","Molecular Formula":"C5F13N","SMILES":"FC(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C5F13N/c6-1(7,8)3(12,13)19(5(16,17)18)4(14,15)2(9,10)11","InChIKey":"KMPITNDOTGKQSE-UHFFFAOYSA-N","Average Mass":321.041,"Monoisotopic Mass":320.98232}
{"CAS":"357650-26-1","Substance Name":"(2E,5Z)-5,6,7-Trimethyl-2,5-octadien-4-one","IUPAC Name":"(2E,5Z)-5,6,7-Trimethylocta-2,5-dien-4-one","Molecular Formula":"C11H18O","SMILES":"C\\C=C\\C(=O)C(\\C)=C(\\C)C(C)C","InChI":"InChI=1S/C11H18O/c1-6-7-11(12)10(5)9(4)8(2)3/h6-8H,1-5H3/b7-6+,10-9-","InChIKey":"QWRGOHMKGNCVAC-KQHSAVHASA-N","Average Mass":166.264,"Monoisotopic Mass":166.13576}
{"CAS":"80109-27-9","Substance Name":"2-{4-[(2S)-2-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]-1-piperazinyl}-2,4,6-cycloheptatrien-1-one","Molecular Formula":"C21H26N2O4","SMILES":"COC1=CC=C(C=C1OC)[C@H](O)CN1CCN(CC1)C1=CC=CC=CC1=O","InChI":"InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3/t19-/m1/s1","InChIKey":"SGEKLKJQLHJVDK-LJQANCHMSA-N","Average Mass":370.449,"Monoisotopic Mass":370.18926}
{"CAS":"63065-88-3","Substance Name":"3-[2-(Dipropylamino)ethyl]-1H-indol-4-ol","IUPAC Name":"3-[2-(Dipropylamino)ethyl]-1H-indol-4-ol","Molecular Formula":"C16H24N2O","SMILES":"CCCN(CCC)CCC1=CNC2=C1C(O)=CC=C2","InChI":"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3","InChIKey":"MZLRMPTVOVJXLW-UHFFFAOYSA-N","Average Mass":260.381,"Monoisotopic Mass":260.18886}
{"CAS":"64638-07-9","Substance Name":"Brolamfetamine","IUPAC Name":"1-(4-Bromo-2,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C11H16BrNO2","SMILES":"COC1=CC(Br)=C(OC)C=C1CC(C)N","InChI":"InChI=1/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3","InChIKey":"FXMWUTGUCAKGQL-UHFFFAOYSA-N","Average Mass":274.158,"Monoisotopic Mass":273.03644}
{"CAS":"77239-98-6","Substance Name":"Bromadol","IUPAC Name":"(1r,4s)-4-(4-Bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexan-1-ol","Molecular Formula":"C22H28BrNO","SMILES":"CN(C)[C@]1(CC[C@@](O)(CCC2=CC=CC=C2)CC1)C1=CC=C(Br)C=C1","InChI":"InChI=1S/C22H28BrNO/c1-24(2)22(19-8-10-20(23)11-9-19)16-14-21(25,15-17-22)13-12-18-6-4-3-5-7-18/h3-11,25H,12-17H2,1-2H3/t21-,22-","InChIKey":"PRSUTWWKYIVBEU-HZCBDIJESA-N","Average Mass":402.376,"Monoisotopic Mass":401.13543}
{"CAS":"30781-27-2","Substance Name":"6-Chloro-17-hydroxy-19-norpregna-4,6-diene-3,20-dione","IUPAC Name":"6-Chloro-17-hydroxy-19-norpregna-4,6-diene-3,20-dione","Molecular Formula":"C20H25ClO3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C(Cl)=C[C@@]21[H]","InChI":"InChI=1S/C20H25ClO3/c1-11(22)20(24)8-6-17-15-10-18(21)16-9-12(23)3-4-13(16)14(15)5-7-19(17,20)2/h9-10,13-15,17,24H,3-8H2,1-2H3/t13-,14-,15-,17+,19+,20+/m1/s1","InChIKey":"ANJGIFXUFSBZPX-WLCXVKOPSA-N","Average Mass":348.87,"Monoisotopic Mass":348.14922}
{"CAS":"9000-40-2","Substance Name":"Locust bean gum"}
{"CAS":"303798-94-9","Substance Name":"7H-Azepino[4′,5′:4,5]pyrrolo[1,2,3-de][1,4]benzoxazine, 1,2,8,9,10,11-hexahydro-, hydrochloride (1:1)","Molecular Formula":"C14H17ClN2O","SMILES":"Cl.C1CN2C3=C(CCNCC3)C3=CC=CC(O1)=C23","InChI":"InChI=1S/C14H16N2O.ClH/c1-2-11-10-4-6-15-7-5-12(10)16-8-9-17-13(3-1)14(11)16;/h1-3,15H,4-9H2;1H","InChIKey":"YBZKHBIXJPGNKK-UHFFFAOYSA-N","Average Mass":264.75,"Monoisotopic Mass":264.10294}
{"CAS":"10416-59-8","Substance Name":"N,O-bis(Trimethylsilyl)acetamide","IUPAC Name":"Trimethylsilyl N-(trimethylsilyl)ethanimidate","Molecular Formula":"C8H21NOSi2","SMILES":"CC(O[Si](C)(C)C)=N[Si](C)(C)C","InChI":"InChI=1S/C8H21NOSi2/c1-8(9-11(2,3)4)10-12(5,6)7/h1-7H3","InChIKey":"SIOVKLKJSOKLIF-UHFFFAOYSA-N","Average Mass":203.432,"Monoisotopic Mass":203.11617}
{"CAS":"2545-40-6","Substance Name":"N-Acetylaspartic acid","IUPAC Name":"N-Acetylaspartic acid","Molecular Formula":"C6H9NO5","SMILES":"CC(=O)NC(CC(O)=O)C(O)=O","InChI":"InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)","InChIKey":"OTCCIMWXFLJLIA-UHFFFAOYSA-N","Average Mass":175.14,"Monoisotopic Mass":175.04807}
{"CAS":"58-95-7","Substance Name":"D-alpha-Tocopheryl acetate","IUPAC Name":"(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate","Molecular Formula":"C31H52O3","SMILES":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(C)=O)=C2C","InChI":"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1","InChIKey":"ZAKOWWREFLAJOT-CEFNRUSXSA-N","Average Mass":472.754,"Monoisotopic Mass":472.39165}
{"CAS":"103-29-7","Substance Name":"Bibenzyl","IUPAC Name":"1,1'-(Ethane-1,2-diyl)dibenzene","Molecular Formula":"C14H14","SMILES":"C(CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2","InChIKey":"QWUWMCYKGHVNAV-UHFFFAOYSA-N","Average Mass":182.266,"Monoisotopic Mass":182.10955}
{"CAS":"546-93-0","Substance Name":"Magnesium carbonate (1:1)","IUPAC Name":"Magnesium carbonate","Molecular Formula":"CMgO3","SMILES":"[Mg++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"ZLNQQNXFFQJAID-UHFFFAOYSA-L","Average Mass":84.313,"Monoisotopic Mass":83.96979}
{"CAS":"1633-22-3","Substance Name":"[2.2]Paracyclophane","IUPAC Name":"Tricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaene","Molecular Formula":"C16H16","SMILES":"C1CC2=CC=C(CCC3=CC=C1C=C3)C=C2","InChI":"InChI=1S/C16H16/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14/h1-8H,9-12H2","InChIKey":"OOLUVSIJOMLOCB-UHFFFAOYSA-N","Average Mass":208.304,"Monoisotopic Mass":208.1252}
{"CAS":"133-07-3","Substance Name":"Folpet","IUPAC Name":"2-[(Trichloromethyl)sulfanyl]-1H-isoindole-1,3(2H)-dione","Molecular Formula":"C9H4Cl3NO2S","SMILES":"ClC(Cl)(Cl)SN1C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H","InChIKey":"HKIOYBQGHSTUDB-UHFFFAOYSA-N","Average Mass":296.55,"Monoisotopic Mass":294.90283}
{"CAS":"NOCAS_1334843","Substance Name":"Wormwood"}
{"CAS":"16562-14-4","Substance Name":"stepholidine","IUPAC Name":"3,9-Dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,10-diol","Molecular Formula":"C19H21NO4","SMILES":"COC1=C(O)C=C2C3CC4=C(CN3CCC2=C1)C(OC)=C(O)C=C4","InChI":"InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3","InChIKey":"JKPISQIIWUONPB-UHFFFAOYSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"2009-03-2","Substance Name":"5-Methoxy-N-methyl-1H-indole-3-ethanamine","IUPAC Name":"2-(5-Methoxy-1H-indol-3-yl)-N-methylethan-1-amine","Molecular Formula":"C12H16N2O","SMILES":"CNCCC1=CNC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3","InChIKey":"NFDDCRIHMZGWBP-UHFFFAOYSA-N","Average Mass":204.273,"Monoisotopic Mass":204.12626}
{"CAS":"6795-23-9","Substance Name":"Aflatoxin M1","IUPAC Name":"(6aR,9aR)-9a-Hydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione","Molecular Formula":"C17H12O7","SMILES":"[H][C@]12OC=C[C@@]1(O)C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O","InChI":"InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1","InChIKey":"MJBWDEQAUQTVKK-IAGOWNOFSA-N","Average Mass":328.276,"Monoisotopic Mass":328.0583}
{"CAS":"31694-16-3","Substance Name":"Poly(oxy-p-phenyleneoxy-p-phenylenecarbonyl-p-phenylene)","Molecular Formula":"(C19H12O3)n","SMILES":"*-OC1=CC=C(OC2=CC=C(C=C2)C(=O)C2=CC=C(-*)C=C2)C=C1 |$star_e;;;;;;;;;;;;;;;;;;;star_e;;;;$,c:9,11,21,24,t:2,4,7,16,18,lp:1:2,6:2,14:2,Sg:n:0,19,14,13,6,1,3,2,4,23,5,22,7,8,12,9,11,10,16,15,17,21,18,20::ht|"}
{"CAS":"191732-72-6","Substance Name":"Lenalidomide","IUPAC Name":"3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione","Molecular Formula":"C13H13N3O3","SMILES":"NC1=C2CN(C3CCC(=O)NC3=O)C(=O)C2=CC=C1","InChI":"InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)","InChIKey":"GOTYRUGSSMKFNF-UHFFFAOYSA-N","Average Mass":259.265,"Monoisotopic Mass":259.09569}
{"CAS":"111555-58-9","Substance Name":"Naltriben","IUPAC Name":"(4bS,8R,8aS,14bR)-7-(Cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-8aH-4,8-methanobis[1]benzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol","Molecular Formula":"C26H25NO4","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CC1=C2OC2=CC=CC=C12","InChI":"InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1","InChIKey":"ZHVWWEYETMPAMX-IFKAHUTRSA-N","Average Mass":415.489,"Monoisotopic Mass":415.17836}
{"CAS":"53608-96-1","Substance Name":"Cloxotestosterone","IUPAC Name":"17beta-(2,2,2-Trichloro-1-hydroxyethoxy)androst-4-en-3-one","Molecular Formula":"C21H29Cl3O3","SMILES":"[H][C@@]12CC[C@H](OC(O)C(Cl)(Cl)Cl)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H29Cl3O3/c1-19-9-7-13(25)11-12(19)3-4-14-15-5-6-17(27-18(26)21(22,23)24)20(15,2)10-8-16(14)19/h11,14-18,26H,3-10H2,1-2H3/t14-,15-,16-,17-,18?,19-,20-/m0/s1","InChIKey":"DNADMXUXHNLBKR-SIGPKOBDSA-N","Average Mass":435.81,"Monoisotopic Mass":434.11823}
{"CAS":"465-21-4","Substance Name":"Bufalin","IUPAC Name":"3beta,14-Dihydroxy-5beta-bufa-20,22-dienolide","Molecular Formula":"C24H34O4","SMILES":"[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=COC(=O)C=C3)[C@@]1(C)CC[C@H](O)C2","InChI":"InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1","InChIKey":"QEEBRPGZBVVINN-BMPKRDENSA-N","Average Mass":386.532,"Monoisotopic Mass":386.24571}
{"CAS":"520-18-3","Substance Name":"Kaempferol","IUPAC Name":"3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O","InChI":"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H","InChIKey":"IYRMWMYZSQPJKC-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"3332-27-2","Substance Name":"N,N-Dimethyl-1-tetradecanamine N-oxide","IUPAC Name":"N,N-Dimethyltetradecan-1-amine N-oxide","Molecular Formula":"C16H35NO","SMILES":"CCCCCCCCCCCCCC[N+](C)(C)[O-]","InChI":"InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3","InChIKey":"ONHFWHCMZAJCFB-UHFFFAOYSA-N","Average Mass":257.462,"Monoisotopic Mass":257.27186}
{"CAS":"3131-03-1","Substance Name":"Mikamycin IA","Molecular Formula":"C45H54N8O10","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1","InChI":"InChI=1/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/s2","InChIKey":"YGXCETJZBDTKRY-BDQWFXQLNA-N","Average Mass":866.973,"Monoisotopic Mass":866.39629}
{"CAS":"34822-90-7","Substance Name":"Thallium cyclopentadienide","Molecular Formula":"C5H5Tl","SMILES":"[Tl+].c1cccc1","Average Mass":269.47,"Monoisotopic Mass":270.01301}
{"CAS":"61788-33-8","Substance Name":"Chlorinated terphenyl","Molecular Formula":"C18","SMILES":"*C1=C([*])C([*])=C([*])C([*])=C1[*].[*]C1=C([*])C([*])=C(C([*])=C1[*])C1=C([*])C([*])=C([*])C([*])=C1[*] |$;;;_R1;;_R1;;_R1;;_R1;;_R1;_R1;;;_R1;;_R1;;;_R1;;_R1;;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,9,13,17,20,24,32,t:5,28,m:0:21.13.19.14.16,RG:_R1={Cl* |$;_AP1$,lp:0:3|},LOG={_R1:;H;1-14}|","Average Mass":216.198,"Monoisotopic Mass":216}
{"CAS":"1395-21-7","Substance Name":"Bacillomycin"}
{"CAS":"102670-46-2","Substance Name":"Batanopride","IUPAC Name":"4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[(3-oxobutan-2-yl)oxy]benzamide","Molecular Formula":"C17H26ClN3O3","SMILES":"CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC(C)C(C)=O","InChI":"InChI=1/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)","InChIKey":"ZYOJXUNLLOBURP-UHFFFAOYSA-N","Average Mass":355.86,"Monoisotopic Mass":355.16627}
{"CAS":"35262-77-2","Substance Name":"Chromium(VI) oxide peroxide","Molecular Formula":"CrO5","SMILES":"[O--].[O-][Cr]([O-])(=O)=O","InChI":"InChI=1S/Cr.5O/q;;;-2;2*-1","InChIKey":"ZWPVWTIRZYDPKW-UHFFFAOYSA-N","Average Mass":131.993,"Monoisotopic Mass":131.91727}
{"CAS":"12075-68-2","Substance Name":"Triethyldialuminum trichloride","IUPAC Name":"Aluminium chloride ethan-1-ide (2/3/3)","Molecular Formula":"C6H15Al2Cl3","SMILES":"[Al+3].[Al+3].[Cl-].[Cl-].[Cl-].C[CH2-].C[CH2-].C[CH2-]","InChI":"InChI=1S/3C2H5.2Al.3ClH/c3*1-2;;;;;/h3*1H2,2H3;;;3*1H/q3*-1;2*+3;;;/p-3","InChIKey":"JKQOFUYLQCQXOF-UHFFFAOYSA-K","Average Mass":247.5,"Monoisotopic Mass":245.98701}
{"CAS":"32211-97-5","Substance Name":"Cyclindole","IUPAC Name":"N,N-Dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine","Molecular Formula":"C14H18N2","SMILES":"CN(C)C1CCC2=C(C1)C1=CC=CC=C1N2","InChI":"InChI=1/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3","InChIKey":"WZXJEMXDECWINY-UHFFFAOYSA-N","Average Mass":214.312,"Monoisotopic Mass":214.147}
{"CAS":"96-26-4","Substance Name":"Dihydroxyacetone","IUPAC Name":"1,1-Dihydroxypropan-2-one","Molecular Formula":"C3H6O3","SMILES":"CC(=O)C(O)O","InChI":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h3,5-6H,1H3","InChIKey":"UOQFZGVGGMHGEE-UHFFFAOYSA-N","Average Mass":90.078,"Monoisotopic Mass":90.03169}
{"CAS":"1976-28-9","Substance Name":"Aluminum nicotinate","IUPAC Name":"Aluminium tripyridine-3-carboxylate","Molecular Formula":"C18H12AlN3O6","SMILES":"[Al+3].[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1","InChI":"InChI=1S/3C6H5NO2.Al/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3","InChIKey":"NSFYKDVWNTWJOK-UHFFFAOYSA-K","Average Mass":393.291,"Monoisotopic Mass":393.05415}
{"CAS":"1075236-89-3","Substance Name":"Gepotidacin","Molecular Formula":"C24H28N6O3","SMILES":"O=C1C=CC2=C3N1C[C@@H](CN1CCC(CC1)NCC1=CC4=C(OCCC4)C=N1)N3C(=O)C=N2","InChI":"InChI=1/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/s2","InChIKey":"PZFAZQUREQIODZ-TWYLJJHKNA-N","Average Mass":448.527,"Monoisotopic Mass":448.22229}
{"CAS":"140703-51-1","Substance Name":"Examorelin","Molecular Formula":"C47H58N12O6","SMILES":"C[C@H](NC(=O)[C@@H](CC1=C(C)NC2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(N)=O","InChI":"InChI=1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/t28-,35-,38-,39+,40-,41+/m0/s1","InChIKey":"RVWNMGKSNGWLOL-GIIHNPQRSA-N","Average Mass":887.059,"Monoisotopic Mass":886.46023}
{"CAS":"671-95-4","Substance Name":"Clofenamide","IUPAC Name":"4-Chlorobenzene-1,3-disulfonamide","Molecular Formula":"C6H7ClN2O4S2","SMILES":"NS(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O","InChI":"InChI=1S/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13)","InChIKey":"NENBAISIHCWPKP-UHFFFAOYSA-N","Average Mass":270.7,"Monoisotopic Mass":269.95358}
{"CAS":"617-90-3","Substance Name":"2-Furonitrile","IUPAC Name":"Furan-2-carbonitrile","Molecular Formula":"C5H3NO","SMILES":"N#CC1=CC=CO1","InChI":"InChI=1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H","InChIKey":"YXDXXGXWFJCXEB-UHFFFAOYSA-N","Average Mass":93.085,"Monoisotopic Mass":93.02146}
{"CAS":"3617-57-0","Substance Name":"Cyclopentanepentone","IUPAC Name":"Cyclopentane-1,2,3,4,5-pentone","Molecular Formula":"C5O5","SMILES":"O=C1C(=O)C(=O)C(=O)C1=O","InChI":"InChI=1S/C5O5/c6-1-2(7)4(9)5(10)3(1)8","InChIKey":"YVVXMBHAKNKELS-UHFFFAOYSA-N","Average Mass":140.05,"Monoisotopic Mass":139.97457}
{"CAS":"60488-29-1","Substance Name":"Thallium iodide (Tl(I3))","Molecular Formula":"I3Tl","SMILES":"I[I](I)[Tl]","InChI":"InChI=1S/I3.Tl/c1-3-2;/q+1;-1","InChIKey":"CJRKQUOMKXYFAA-UHFFFAOYSA-N","Average Mass":585.09,"Monoisotopic Mass":585.68784}
{"CAS":"68616-83-1","Substance Name":"Pentamorphone","IUPAC Name":"3-Hydroxy-17-methyl-14-(pentylamino)-5alpha-7,8-didehydro-4,5-epoxymorphinan-6-one","Molecular Formula":"C22H28N2O3","SMILES":"[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1(NCCCCC)C=CC2=O","InChI":"InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1","InChIKey":"NRPCWSUJMWEFOK-KDXIVRHGSA-N","Average Mass":368.477,"Monoisotopic Mass":368.20999}
{"CAS":"2134-82-9","Substance Name":"Affinine","IUPAC Name":"(19E)-17-Hydroxy-5alpha,15alpha-vobasan-3-one","Molecular Formula":"C20H24N2O2","SMILES":"C\\C=C1\\CN(C)[C@@H]2CC3=C(NC4=CC=CC=C34)C(=O)C[C@H]1C2CO","InChI":"InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-/m1/s1","InChIKey":"PXFBZOLANLWPMH-SMLHJDAJSA-N","Average Mass":324.424,"Monoisotopic Mass":324.18378}
{"CAS":"7047-84-9","Substance Name":"Aluminum monostearate","IUPAC Name":"Aluminium hydroxide octadecanoate (1/2/1)","Molecular Formula":"C18H37AlO4","SMILES":"CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O","InChI":"InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3","InChIKey":"UGMCXQCYOVCMTB-UHFFFAOYSA-K","Average Mass":344.472,"Monoisotopic Mass":344.25072}
{"CAS":"474645-27-7","Substance Name":"Monomethyl auristatin E","Molecular Formula":"C39H67N5O7","SMILES":"[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C","InChI":"InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1","InChIKey":"DASWEROEPLKSEI-UIJRFTGLSA-N","Average Mass":717.993,"Monoisotopic Mass":717.50405}
{"CAS":"6753-98-6","Substance Name":"alpha-Humalene","IUPAC Name":"(1E,4E,8E)-2,6,6,9-Tetramethylcycloundeca-1,4,8-triene","Molecular Formula":"C15H24","SMILES":"C\\C1=C/CC(C)(C)\\C=C\\C\\C(C)=C\\CC1","InChI":"InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+","InChIKey":"FAMPSKZZVDUYOS-HRGUGZIWSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"175591-23-8","Substance Name":"Tapentadol","IUPAC Name":"3-[(2R,3R)-1-(Dimethylamino)-2-methylpentan-3-yl]phenol","Molecular Formula":"C14H23NO","SMILES":"CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1","InChI":"InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1","InChIKey":"KWTWDQCKEHXFFR-SMDDNHRTSA-N","Average Mass":221.344,"Monoisotopic Mass":221.17796}
{"CAS":"10102-05-3","Substance Name":"Palladium dinitrate","IUPAC Name":"Palladium(2+) dinitrate","Molecular Formula":"N2O6Pd","SMILES":"[Pd++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/2NO3.Pd/c2*2-1(3)4;/q2*-1;+2","InChIKey":"GPNDARIEYHPYAY-UHFFFAOYSA-N","Average Mass":230.43,"Monoisotopic Mass":229.87912}
{"CAS":"113665-84-2","Substance Name":"Clopidogrel","IUPAC Name":"Methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate","Molecular Formula":"C16H16ClNO2S","SMILES":"COC(=O)[C@@H](N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl","InChI":"InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1","InChIKey":"GKTWGGQPFAXNFI-HNNXBMFYSA-N","Average Mass":321.82,"Monoisotopic Mass":321.05903}
{"CAS":"57683-62-2","Substance Name":"1-Amino-2'-chloro-5,6-dihydro[1,1'-biphenyl]-2(1H)-one","IUPAC Name":"1-Amino-2'-chloro-5,6-dihydro[1,1'-biphenyl]-2(1H)-one","Molecular Formula":"C12H12ClNO","SMILES":"NC1(CCC=CC1=O)C1=CC=CC=C1Cl","InChI":"InChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2","InChIKey":"BXBPJMHHWPXBJL-UHFFFAOYSA-N","Average Mass":221.68,"Monoisotopic Mass":221.06074}
{"CAS":"1445583-51-6","Substance Name":"ADB-FUBINACA","IUPAC Name":"N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carboxamide","Molecular Formula":"C21H23FN4O2","SMILES":"CC(C)(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=C1C=CC=C2)C(N)=O","InChI":"InChI=1/C21H23FN4O2/c1-21(2,3)18(19(23)27)24-20(28)17-15-6-4-5-7-16(15)26(25-17)12-13-8-10-14(22)11-9-13/h4-11,18H,12H2,1-3H3,(H2,23,27)(H,24,28)","InChIKey":"ZSSGCSINPVBLQD-UHFFFAOYSA-N","Average Mass":382.439,"Monoisotopic Mass":382.1805}
{"CAS":"13235-83-1","Substance Name":"4-Bromo-alpha-methylbenzeneethanamine","IUPAC Name":"1-(4-Bromophenyl)propan-2-amine","Molecular Formula":"C9H12BrN","SMILES":"CC(N)CC1=CC=C(Br)C=C1","InChI":"InChI=1/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3","InChIKey":"SMNXUMMCCOZPPN-UHFFFAOYSA-N","Average Mass":214.106,"Monoisotopic Mass":213.01531}
{"CAS":"86-50-0","Substance Name":"Azinphos-methyl","IUPAC Name":"O,O-Dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate","Molecular Formula":"C10H12N3O3PS2","SMILES":"COP(=S)(OC)SCN1N=NC2=C(C=CC=C2)C1=O","InChI":"InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3","InChIKey":"CJJOSEISRRTUQB-UHFFFAOYSA-N","Average Mass":317.32,"Monoisotopic Mass":317.00577}
{"CAS":"18480-07-4","Substance Name":"Strontium(II) hydroxide","IUPAC Name":"Strontium dihydroxide","Molecular Formula":"H2O2Sr","SMILES":"O[Sr]O","InChI":"InChI=1S/2H2O.Sr/h2*1H2;/q;;+2/p-2","InChIKey":"UUCCCPNEFXQJEL-UHFFFAOYSA-L","Average Mass":121.63,"Monoisotopic Mass":121.91109}
{"CAS":"13477-36-6","Substance Name":"Perchloric acid, calcium salt (2:1)","IUPAC Name":"Calcium diperchlorate","Molecular Formula":"CaCl2O8","SMILES":"[Ca++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O","InChI":"InChI=1S/Ca.2ClHO4/c;2*2-1(3,4)5/h;2*(H,2,3,4,5)/q+2;;/p-2","InChIKey":"ZQAOXERLHGRFIC-UHFFFAOYSA-L","Average Mass":238.97,"Monoisotopic Mass":237.85961}
{"CAS":"13779-41-4","Substance Name":"Phosphorodifluoridic acid","IUPAC Name":"Phosphorodifluoridic acid","Molecular Formula":"F2HO2P","SMILES":"OP(F)(F)=O","InChI":"InChI=1S/F2HO2P/c1-5(2,3)4/h(H,3,4)","InChIKey":"DGTVXEHQMSJRPE-UHFFFAOYSA-N","Average Mass":101.977,"Monoisotopic Mass":101.96822}
{"CAS":"134523-00-5","Substance Name":"Atorvastatin","IUPAC Name":"(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid","Molecular Formula":"C33H35FN2O5","SMILES":"CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1","InChI":"InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1","InChIKey":"XUKUURHRXDUEBC-KAYWLYCHSA-N","Average Mass":558.65,"Monoisotopic Mass":558.253}
{"CAS":"98-01-1","Substance Name":"Furfural","IUPAC Name":"Furan-2-carbaldehyde","Molecular Formula":"C5H4O2","SMILES":"O=CC1=CC=CO1","InChI":"InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H","InChIKey":"HYBBIBNJHNGZAN-UHFFFAOYSA-N","Average Mass":96.085,"Monoisotopic Mass":96.02113}
{"CAS":"17766-28-8","Substance Name":"1-Cyclohexylpiperazine","IUPAC Name":"1-Cyclohexylpiperazine","Molecular Formula":"C10H20N2","SMILES":"C1CCC(CC1)N1CCNCC1","InChI":"InChI=1S/C10H20N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h10-11H,1-9H2","InChIKey":"XPDSXKIDJNKIQY-UHFFFAOYSA-N","Average Mass":168.284,"Monoisotopic Mass":168.16265}
{"CAS":"96-29-7","Substance Name":"2-Butanone oxime","IUPAC Name":"N-Butan-2-ylidenehydroxylamine","Molecular Formula":"C4H9NO","SMILES":"CCC(C)=NO","InChI":"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3","InChIKey":"WHIVNJATOVLWBW-UHFFFAOYSA-N","Average Mass":87.122,"Monoisotopic Mass":87.06841}
{"CAS":"28978-02-1","Substance Name":"5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside","IUPAC Name":"5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C29H34O15","SMILES":"[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(OC)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1","InChIKey":"DUXQKCCELUKXOE-CBBZIXHGSA-N","Average Mass":622.576,"Monoisotopic Mass":622.18977}
{"CAS":"5140-28-3","Substance Name":"3-Monoacetylmorphine","IUPAC Name":"6alpha-Hydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-3-yl acetate","Molecular Formula":"C19H21NO4","SMILES":"CN1CC[C@]23[C@H]4OC5=C(OC(C)=O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35","InChI":"InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1","InChIKey":"GMLREHXYJDLZOU-LEPYJNQMSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"53-79-2","Substance Name":"Puromycin","IUPAC Name":"3'-Deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine","Molecular Formula":"C22H29N7O5","SMILES":"COC1=CC=C(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=NC3=C2N=CN=C3N(C)C)C=C1","InChI":"InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1","InChIKey":"RXWNCPJZOCPEPQ-NVWDDTSBSA-N","Average Mass":471.518,"Monoisotopic Mass":471.22302}
{"CAS":"6489-97-0","Substance Name":"Metampicillin","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C17H19N3O4S","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=C)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1","InChIKey":"FZECHKJQHUVANE-MCYUEQNJSA-N","Average Mass":361.42,"Monoisotopic Mass":361.10963}
{"CAS":"364-71-6","Substance Name":"2-[(Fluoroacetyl)oxy]benzoic acid","IUPAC Name":"2-[(Fluoroacetyl)oxy]benzoic acid","Molecular Formula":"C9H7FO4","SMILES":"OC(=O)C1=CC=CC=C1OC(=O)CF","InChI":"InChI=1S/C9H7FO4/c10-5-8(11)14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,12,13)","InChIKey":"ISJRKJAXVBVDDK-UHFFFAOYSA-N","Average Mass":198.149,"Monoisotopic Mass":198.03284}
{"CAS":"1327-50-0","Substance Name":"Antimony telluride (Sb2Te3)"}
{"CAS":"638-14-2","Substance Name":"2,4,6-Trimethyl-1,3,5-triazinane","IUPAC Name":"2,4,6-Trimethyl-1,3,5-triazinane","Molecular Formula":"C6H15N3","SMILES":"CC1NC(C)NC(C)N1","InChI":"InChI=1S/C6H15N3/c1-4-7-5(2)9-6(3)8-4/h4-9H,1-3H3","InChIKey":"MZSSRMMSFLVKPK-UHFFFAOYSA-N","Average Mass":129.207,"Monoisotopic Mass":129.1266}
{"CAS":"68938-92-1","Substance Name":"Platinum(4+) tetrabromide","IUPAC Name":"Platinum(4+) tetrabromide","Molecular Formula":"Br4Pt","SMILES":"[Br-].[Br-].[Br-].[Br-].[Pt+4]","InChI":"InChI=1S/4BrH.Pt/h4*1H;/q;;;;+4/p-4","InChIKey":"SNPHNDVOPWUNON-UHFFFAOYSA-J","Average Mass":514.7,"Monoisotopic Mass":510.63814}
{"CAS":"628-97-7","Substance Name":"Ethyl hexadecanoate","IUPAC Name":"Ethyl hexadecanoate","Molecular Formula":"C18H36O2","SMILES":"CCCCCCCCCCCCCCCC(=O)OCC","InChI":"InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3","InChIKey":"XIRNKXNNONJFQO-UHFFFAOYSA-N","Average Mass":284.484,"Monoisotopic Mass":284.27153}
{"CAS":"73298-54-1","Substance Name":"Calmodulin"}
{"CAS":"932-64-9","Substance Name":"3-Nitro-1,2,4-triazole-5-one","IUPAC Name":"5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one","Molecular Formula":"C2H2N4O3","SMILES":"[O-][N+](=O)C1=NNC(=O)N1","InChI":"InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)","InChIKey":"QJTIRVUEVSKJTK-UHFFFAOYSA-N","Average Mass":130.063,"Monoisotopic Mass":130.01269}
{"CAS":"379231-04-6","Substance Name":"Saracatinib","IUPAC Name":"N-(5-Chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(oxan-4-yl)oxy]quinazolin-4-amine","Molecular Formula":"C27H32ClN5O5","SMILES":"CN1CCN(CCOC2=CC3=C(C(NC4=C(Cl)C=CC5=C4OCO5)=NC=N3)C(OC3CCOCC3)=C2)CC1","InChI":"InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)","InChIKey":"OUKYUETWWIPKQR-UHFFFAOYSA-N","Average Mass":542.03,"Monoisotopic Mass":541.2092}
{"CAS":"144-49-0","Substance Name":"2-Fluoroacetic acid","IUPAC Name":"Fluoroacetic acid","Molecular Formula":"C2H3FO2","SMILES":"OC(=O)CF","InChI":"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)","InChIKey":"QEWYKACRFQMRMB-UHFFFAOYSA-N","Average Mass":78.042,"Monoisotopic Mass":78.01171}
{"CAS":"1634-04-4","Substance Name":"Methyl tert-butyl ether","IUPAC Name":"2-Methoxy-2-methylpropane","Molecular Formula":"C5H12O","SMILES":"COC(C)(C)C","InChI":"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3","InChIKey":"BZLVMXJERCGZMT-UHFFFAOYSA-N","Average Mass":88.15,"Monoisotopic Mass":88.08881}
{"CAS":"608-74-2","Substance Name":"Benzene, hexaiodo-","IUPAC Name":"Hexaiodobenzene","Molecular Formula":"C6I6","SMILES":"IC1=C(I)C(I)=C(I)C(I)=C1I","InChI":"InChI=1S/C6I6/c7-1-2(8)4(10)6(12)5(11)3(1)9","InChIKey":"QNMKKFHJKJJOMZ-UHFFFAOYSA-N","Average Mass":833.493,"Monoisotopic Mass":833.42682}
{"CAS":"69004-03-1","Substance Name":"Toltrazuril","IUPAC Name":"1-Methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione","Molecular Formula":"C18H14F3N3O4S","SMILES":"CN1C(=O)NC(=O)N(C1=O)C1=CC(C)=C(OC2=CC=C(SC(F)(F)F)C=C2)C=C1","InChI":"InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)","InChIKey":"OCINXEZVIIVXFU-UHFFFAOYSA-N","Average Mass":425.38,"Monoisotopic Mass":425.06571}
{"CAS":"3306-52-3","Substance Name":"18-Norandrosta-5,8,11,13-tetraeno[6,5,4-bc]furan-3,7,17-trione, 1-hydroxy-2-methoxy-, (1.beta.,2.beta.)-","IUPAC Name":"(1S,2S,11bR)-1-Hydroxy-2-methoxy-11b-methyl-1,7,8,11b-tetrahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-3,6,9(2H)-trione","Molecular Formula":"C20H16O6","SMILES":"CO[C@H]1[C@@H](O)[C@@]2(C)C3=C(OC=C3C1=O)C(=O)C1=C2C=CC2=C1CCC2=O","InChI":"InChI=1S/C20H16O6/c1-20-11-5-3-8-9(4-6-12(8)21)13(11)16(23)17-14(20)10(7-26-17)15(22)18(25-2)19(20)24/h3,5,7,18-19,24H,4,6H2,1-2H3/t18-,19-,20-/m1/s1","InChIKey":"YEIGUXGHHKAURB-VAMGGRTRSA-N","Average Mass":352.342,"Monoisotopic Mass":352.09469}
{"CAS":"481-29-8","Substance Name":"Epiandrosterone","IUPAC Name":"3beta-Hydroxy-5alpha-androstan-17-one","Molecular Formula":"C19H30O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1","InChIKey":"QGXBDMJGAMFCBF-LUJOEAJASA-N","Average Mass":290.447,"Monoisotopic Mass":290.22458}
{"CAS":"4610-11-1","Substance Name":"(2R-cis)-tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran","IUPAC Name":"(2R,4S)-4-Methyl-2-(2-methylprop-1-en-1-yl)oxane","Molecular Formula":"C10H18O","SMILES":"C[C@H]1CCO[C@H](C1)C=C(C)C","InChI":"InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m0/s1","InChIKey":"CZCBTSFUTPZVKJ-UWVGGRQHSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"91350-91-3","Substance Name":"3-phenylazoacetylacetone","IUPAC Name":"1-[(E)-Phenyldiazenyl]pentane-2,4-dione","Molecular Formula":"C11H12N2O2","SMILES":"CC(=O)CC(=O)C\\N=N\\C1=CC=CC=C1","InChI":"InChI=1S/C11H12N2O2/c1-9(14)7-11(15)8-12-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/b13-12+","InChIKey":"GDAXGKXBJIMYAY-OUKQBFOZSA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"28984-20-5","Substance Name":"Bis(1,2-diphenylethane-1,2-dithiolato(2-)]nickel","IUPAC Name":"Bis[diphenylethene-1,2-dithiolato(2-)-kappa~2~S~1~,S~2~]nickel","Molecular Formula":"C28H20NiS4","SMILES":"S1C(=C(S[Ni]11SC(=C(S1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C14H12S2.Ni/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h2*1-10,15-16H;/q;;+4/p-4/b2*14-13-;","InChIKey":"NMKWXSJCBBEWEN-DEWSNNOYSA-J","Average Mass":543.4,"Monoisotopic Mass":541.98013}
{"CAS":"122-87-2","Substance Name":"Glycine, N-(4-hydroxyphenyl)-","IUPAC Name":"N-(4-Hydroxyphenyl)glycine","Molecular Formula":"C8H9NO3","SMILES":"OC(=O)CNC1=CC=C(O)C=C1","InChI":"InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)","InChIKey":"WRUZLCLJULHLEY-UHFFFAOYSA-N","Average Mass":167.164,"Monoisotopic Mass":167.05824}
{"CAS":"108-19-0","Substance Name":"Imidodicarbonic diamide","IUPAC Name":"2-Imidodicarbonic diamide","Molecular Formula":"C2H5N3O2","SMILES":"NC(=O)NC(N)=O","InChI":"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)","InChIKey":"OHJMTUPIZMNBFR-UHFFFAOYSA-N","Average Mass":103.081,"Monoisotopic Mass":103.03818}
{"CAS":"135306-39-7","Substance Name":"(2S,3S,5R)-2-(3,5-Difluorophenyl)-3,5-dimethylmorpholin-2-ol","IUPAC Name":"(2S,3S,5R)-2-(3,5-Difluorophenyl)-3,5-dimethylmorpholin-2-ol","Molecular Formula":"C12H15F2NO2","SMILES":"C[C@@H]1CO[C@](O)([C@H](C)N1)C1=CC(F)=CC(F)=C1","InChI":"InChI=1S/C12H15F2NO2/c1-7-6-17-12(16,8(2)15-7)9-3-10(13)5-11(14)4-9/h3-5,7-8,15-16H,6H2,1-2H3/t7-,8+,12-/m1/s1","InChIKey":"OZGPVYJHWWPEFT-RGNHYFCHSA-N","Average Mass":243.254,"Monoisotopic Mass":243.10709}
{"CAS":"2906-23-2","Substance Name":"Cytidine diphosphate glucose","Molecular Formula":"C15H25N3O16P2","SMILES":"[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]([H])([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O","InChI":"InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1","InChIKey":"CGPHZDRCVSLMCF-JZMIEXBBSA-N","Average Mass":565.318,"Monoisotopic Mass":565.07101}
{"CAS":"288-13-1","Substance Name":"Pyrazole","IUPAC Name":"1H-Pyrazole","Molecular Formula":"C3H4N2","SMILES":"N1C=CC=N1","InChI":"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)","InChIKey":"WTKZEGDFNFYCGP-UHFFFAOYSA-N","Average Mass":68.079,"Monoisotopic Mass":68.03745}
{"CAS":"13826-86-3","Substance Name":"Borate(1-), tetrafluoro-, nitryl (1:1)","IUPAC Name":"Dioxoammonium tetrafluoridoborate(1-)","Molecular Formula":"BF4NO2","SMILES":"O=[N+]=O.F[B-](F)(F)F","InChI":"InChI=1S/BF4.NO2/c2-1(3,4)5;2-1-3/q-1;+1","InChIKey":"RGVZMPONLYFINH-UHFFFAOYSA-N","Average Mass":132.81,"Monoisotopic Mass":132.99582}
{"CAS":"2235-54-3","Substance Name":"Ammonium dodecyl sulfate","IUPAC Name":"Ammonium dodecyl sulfate","Molecular Formula":"C12H29NO4S","SMILES":"[NH4+].CCCCCCCCCCCCOS([O-])(=O)=O","InChI":"InChI=1S/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3","InChIKey":"BTBJBAZGXNKLQC-UHFFFAOYSA-N","Average Mass":283.43,"Monoisotopic Mass":283.18173}
{"CAS":"1763-23-1","Substance Name":"Perfluorooctanesulfonic acid","IUPAC Name":"Heptadecafluorooctane-1-sulfonic acid","Molecular Formula":"C8HF17O3S","SMILES":"OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI":"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)","InChIKey":"YFSUTJLHUFNCNZ-UHFFFAOYSA-N","Average Mass":500.13,"Monoisotopic Mass":499.93749}
{"CAS":"2975-41-9","Substance Name":"2-Aminoindane","IUPAC Name":"2,3-Dihydro-1H-inden-2-amine","Molecular Formula":"C9H11N","SMILES":"NC1CC2=CC=CC=C2C1","InChI":"InChI=1S/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2","InChIKey":"LMHHFZAXSANGGM-UHFFFAOYSA-N","Average Mass":133.194,"Monoisotopic Mass":133.08915}
{"CAS":"147-52-4","Substance Name":"Nafcillin","IUPAC Name":"(2S,5R,6R)-6-[(2-Ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C21H22N2O5S","SMILES":"CCOC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1","InChIKey":"GPXLMGHLHQJAGZ-JTDSTZFVSA-N","Average Mass":414.48,"Monoisotopic Mass":414.12494}
{"CAS":"18206-61-6","Substance Name":"Proanthocyanidin A","IUPAC Name":"(2R,2'R,3R,3'R,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol","Molecular Formula":"C31H28O12","SMILES":"COC1=C(O)C=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2[C@@H]1[C@@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC=C(O)C=C1","InChI":"InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28-,29-/m1/s1","InChIKey":"JPFCOVZKLAXXOE-NFJBMHMQSA-N","Average Mass":592.553,"Monoisotopic Mass":592.15808}
{"CAS":"54-03-5","Substance Name":"Hexobendine","IUPAC Name":"(Ethane-1,2-diyl)bis[(methylazanediyl)propane-3,1-diyl] bis(3,4,5-trimethoxybenzoate)","Molecular Formula":"C30H44N2O10","SMILES":"COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)C1=CC(OC)=C(OC)C(OC)=C1","InChI":"InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3","InChIKey":"KRQAMFQCSAJCRH-UHFFFAOYSA-N","Average Mass":592.686,"Monoisotopic Mass":592.2996}
{"CAS":"1634-78-2","Substance Name":"Malaoxon","IUPAC Name":"Diethyl 2-[(dimethoxyphosphoryl)sulfanyl]butanedioate","Molecular Formula":"C10H19O7PS","SMILES":"CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC","InChI":"InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3","InChIKey":"WSORODGWGUUOBO-UHFFFAOYSA-N","Average Mass":314.29,"Monoisotopic Mass":314.05891}
{"CAS":"21849-70-7","Substance Name":"3,4,2′,4′-Tetrahydroxychalcone","IUPAC Name":"1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one","Molecular Formula":"C15H12O5","SMILES":"OC1=CC=C(C(=O)C=CC2=CC(O)=C(O)C=C2)C(O)=C1","InChI":"InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H","InChIKey":"AYMYWHCQALZEGT-UHFFFAOYSA-N","Average Mass":272.256,"Monoisotopic Mass":272.06847}
{"CAS":"111-50-2","Substance Name":"Hexanedioyl dichloride","IUPAC Name":"Hexanedioyl dichloride","Molecular Formula":"C6H8Cl2O2","SMILES":"ClC(=O)CCCCC(Cl)=O","InChI":"InChI=1S/C6H8Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2","InChIKey":"PWAXUOGZOSVGBO-UHFFFAOYSA-N","Average Mass":183.03,"Monoisotopic Mass":181.99014}
{"CAS":"661472-41-9","Substance Name":"Relamorelin","Molecular Formula":"C43H50N8O5S","SMILES":"NC(=O)C1(CCNCC1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CSC2=C1C=CC=C2)NC(=O)C1CCNCC1","InChI":"InChI=1S/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t34-,35+,36+/m0/s1","InChIKey":"KUBPNVYPKPWGRJ-LIVOIKKVSA-N","Average Mass":790.98,"Monoisotopic Mass":790.36249}
{"CAS":"68-26-8","Substance Name":"Retinol","IUPAC Name":"Retinol","Molecular Formula":"C20H30O","SMILES":"C\\C(=C/CO)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","InChI":"InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+","InChIKey":"FPIPGXGPPPQFEQ-OVSJKPMPSA-N","Average Mass":286.459,"Monoisotopic Mass":286.22967}
{"CAS":"2426-08-6","Substance Name":"Butyl glycidyl ether","IUPAC Name":"2-(Butoxymethyl)oxirane","Molecular Formula":"C7H14O2","SMILES":"CCCCOCC1CO1","InChI":"InChI=1S/C7H14O2/c1-2-3-4-8-5-7-6-9-7/h7H,2-6H2,1H3","InChIKey":"YSUQLAYJZDEMOT-UHFFFAOYSA-N","Average Mass":130.187,"Monoisotopic Mass":130.09938}
{"CAS":"1553-55-5","Substance Name":"Coenzyme A, S-(hydrogen 3-hydroxy-3-methylpentanedioate)","IUPAC Name":"(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~\n5~-diphosphatricosan-23-oic acid (non-preferred name)","Molecular Formula":"C27H44N7O20P3S","SMILES":"[H][C@]1(O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)CC(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)N1C=NC2=C(N)N=CN=C12","InChI":"InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1","InChIKey":"CABVTRNMFUVUDM-SJBCKIPMSA-N","Average Mass":911.66,"Monoisotopic Mass":911.15747}
{"CAS":"18797-79-0","Substance Name":"13-Methylchelidonine","IUPAC Name":"13-Methylchelidonine","Molecular Formula":"C21H21NO5","SMILES":"[H][C@]1(O)CC2=CC3=C(OCO3)C=C2[C@@]2([H])N(C)CC3=C(C=CC4=C3OCO4)[C@@]12C","InChI":"InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1","InChIKey":"IQUGPRHKZNCHGC-TYPHKJRUSA-N","Average Mass":367.401,"Monoisotopic Mass":367.14197}
{"CAS":"594-09-2","Substance Name":"Trimethyl phosphine","IUPAC Name":"Trimethylphosphane","Molecular Formula":"C3H9P","SMILES":"CP(C)C","InChI":"InChI=1S/C3H9P/c1-4(2)3/h1-3H3","InChIKey":"YWWDBCBWQNCYNR-UHFFFAOYSA-N","Average Mass":76.079,"Monoisotopic Mass":76.04419}
{"CAS":"643-10-7","Substance Name":"allo-Inositol","Molecular Formula":"C6H12O6","SMILES":"O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+","InChIKey":"CDAISMWEOUEBRE-OQYPVSDDNA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"609799-22-6","Substance Name":"Tasimelteon","IUPAC Name":"N-{[(1R,2R)-2-(2,3-Dihydro-1-benzofuran-4-yl)cyclopropyl]methyl}propanamide","Molecular Formula":"C15H19NO2","SMILES":"CCC(=O)NC[C@@H]1C[C@H]1C1=C2CCOC2=CC=C1","InChI":"InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1","InChIKey":"PTOIAAWZLUQTIO-GXFFZTMASA-N","Average Mass":245.322,"Monoisotopic Mass":245.14158}
{"CAS":"32156-34-6","Substance Name":"1-(4-Bromo-3,5-dimethoxyphenyl)propan-2-amine","IUPAC Name":"1-(4-Bromo-3,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C11H16BrNO2","SMILES":"COC1=CC(CC(C)N)=CC(OC)=C1Br","InChI":"InChI=1/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3","InChIKey":"FAVLJTSHWBEOMA-UHFFFAOYSA-N","Average Mass":274.158,"Monoisotopic Mass":273.03644}
{"CAS":"29125-80-2","Substance Name":"Quercetin 3,4′-diglucoside","Molecular Formula":"C27H30O17","SMILES":"OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1","InChIKey":"RPVIQWDFJPYNJM-DEFKTLOSSA-N","Average Mass":626.52,"Monoisotopic Mass":626.1483}
{"CAS":"77-36-1","Substance Name":"Chlorthalidone","IUPAC Name":"2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzene-1-sulfonamide","Molecular Formula":"C14H11ClN2O4S","SMILES":"NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12","InChI":"InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)","InChIKey":"JIVPVXMEBJLZRO-UHFFFAOYSA-N","Average Mass":338.76,"Monoisotopic Mass":338.01281}
{"CAS":"329-99-7","Substance Name":"Cyclosarin","IUPAC Name":"Cyclohexyl methylphosphonofluoridate","Molecular Formula":"C7H14FO2P","SMILES":"CP(F)(=O)OC1CCCCC1","InChI":"InChI=1S/C7H14FO2P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3","InChIKey":"SNTRKUOVAPUGAY-UHFFFAOYSA-N","Average Mass":180.159,"Monoisotopic Mass":180.07154}
{"CAS":"75-19-4","Substance Name":"Cyclopropane","IUPAC Name":"Cyclopropane","Molecular Formula":"C3H6","SMILES":"C1CC1","InChI":"InChI=1S/C3H6/c1-2-3-1/h1-3H2","InChIKey":"LVZWSLJZHVFIQJ-UHFFFAOYSA-N","Average Mass":42.081,"Monoisotopic Mass":42.04695}
{"CAS":"1212-04-0","Substance Name":"4-Hydroxy-3-methoxybenzoylglycine","IUPAC Name":"N-(4-Hydroxy-3-methoxybenzoyl)glycine","Molecular Formula":"C10H11NO5","SMILES":"COC1=C(O)C=CC(=C1)C(=O)NCC(O)=O","InChI":"InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)","InChIKey":"LOODYTDRRBLQNH-UHFFFAOYSA-N","Average Mass":225.2,"Monoisotopic Mass":225.06372}
{"CAS":"3624-87-1","Substance Name":"Metabutoxycaine","IUPAC Name":"2-(Diethylamino)ethyl 3-amino-2-butoxybenzoate","Molecular Formula":"C17H28N2O3","SMILES":"CCCCOC1=C(C=CC=C1N)C(=O)OCCN(CC)CC","InChI":"InChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3","InChIKey":"LJQWYEFHNLTPBZ-UHFFFAOYSA-N","Average Mass":308.422,"Monoisotopic Mass":308.20999}
{"CAS":"75684-07-0","Substance Name":"(-)-Bremazocine","IUPAC Name":"(2R,6S)-6-Ethyl-3-[(1-hydroxycyclopropyl)methyl]-11,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C20H29NO2","SMILES":"CC[C@]12CCN(CC3(O)CC3)[C@H](CC3=C1C=C(O)C=C3)C2(C)C","InChI":"InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1","InChIKey":"ZDXGFIXMPOUDFF-XLIONFOSSA-N","Average Mass":315.457,"Monoisotopic Mass":315.21983}
{"CAS":"69496-75-9","Substance Name":"5-MeO-DPT","IUPAC Name":"N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-propylpropan-1-amine","Molecular Formula":"C17H26N2O","SMILES":"CCCN(CCC)CCC1=CNC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C17H26N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h6-7,12-13,18H,4-5,8-11H2,1-3H3","InChIKey":"PNHPVNBKLQWBKH-UHFFFAOYSA-N","Average Mass":274.408,"Monoisotopic Mass":274.20451}
{"CAS":"555-64-6","Substance Name":"alpha-Methyldopamine","IUPAC Name":"4-(2-Aminopropyl)benzene-1,2-diol","Molecular Formula":"C9H13NO2","SMILES":"CC(N)CC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3","InChIKey":"KSRGADMGIRTXAF-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"27767-85-7","Substance Name":"17-[2-(Furan-2-yl)ethyl]morphinan-3-ol--hydrogen chloride (1/1)","IUPAC Name":"17-[2-(Furan-2-yl)ethyl]morphinan-3-ol--hydrogen chloride (1/1)","Molecular Formula":"C22H28ClNO2","SMILES":"Cl.[H][C@@]12CCCC[C@@]11CCN(CCC3=CC=CO3)[C@@H]2CC2=C1C=C(O)C=C2","InChI":"InChI=1S/C22H27NO2.ClH/c24-17-7-6-16-14-21-19-5-1-2-9-22(19,20(16)15-17)10-12-23(21)11-8-18-4-3-13-25-18;/h3-4,6-7,13,15,19,21,24H,1-2,5,8-12,14H2;1H/t19-,21+,22+;/m0./s1","InChIKey":"LHNXUEAGNLUMMI-JVFQMWRPSA-N","Average Mass":373.92,"Monoisotopic Mass":373.18086}
{"CAS":"56-41-7","Substance Name":"L-​Alanine","IUPAC Name":"L-Alanine","Molecular Formula":"C3H7NO2","SMILES":"C[C@H](N)C(O)=O","InChI":"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","InChIKey":"QNAYBMKLOCPYGJ-REOHCLBHSA-N","Average Mass":89.094,"Monoisotopic Mass":89.04768}
{"CAS":"7616-94-6","Substance Name":"Trioxychlorofluoride","IUPAC Name":"Fluoro(trioxo)-lambda~7~-chlorane","Molecular Formula":"ClFO3","SMILES":"F[Cl](=O)(=O)=O","InChI":"InChI=1S/ClFO3/c2-1(3,4)5","InChIKey":"XHFXMNZYIKFCPN-UHFFFAOYSA-N","Average Mass":102.45,"Monoisotopic Mass":101.952}
{"CAS":"70962-88-8","Substance Name":"Lithium (3S)-3-amino-3-carboxypropanoate","IUPAC Name":"Lithium (3S)-3-amino-3-carboxypropanoate","Molecular Formula":"C4H6LiNO4","SMILES":"[Li+].N[C@@H](CC([O-])=O)C(O)=O","InChI":"InChI=1S/C4H7NO4.Li/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+1/p-1/t2-;/m0./s1","InChIKey":"NFNOWBZQMRFQDG-DKWTVANSSA-M","Average Mass":139.04,"Monoisotopic Mass":139.04569}
{"CAS":"84-54-8","Substance Name":"2-Methylanthraquinone","IUPAC Name":"2-Methylanthracene-9,10-dione","Molecular Formula":"C15H10O2","SMILES":"CC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O","InChI":"InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3","InChIKey":"NJWGQARXZDRHCD-UHFFFAOYSA-N","Average Mass":222.243,"Monoisotopic Mass":222.06808}
{"CAS":"NOCAS_1046005","Substance Name":"3-Alkylpyridinium salt"}
{"CAS":"1066-45-1","Substance Name":"Trimethyltin chloride","IUPAC Name":"Chloro(trimethyl)stannane","Molecular Formula":"C3H9ClSn","SMILES":"C[Sn](C)(C)Cl","InChI":"InChI=1S/3CH3.ClH.Sn/h3*1H3;1H;/q;;;;+1/p-1","InChIKey":"KWTSZCJMWHGPOS-UHFFFAOYSA-M","Average Mass":199.27,"Monoisotopic Mass":199.94148}
{"CAS":"10546-01-7","Substance Name":"Sulfur fluoride (SF5), (SP-5-11)-","IUPAC Name":"Pentafluoro-lambda~6~-sulfanyl","Molecular Formula":"F5S","SMILES":"F[S](F)(F)(F)F","InChI":"InChI=1S/F5S/c1-6(2,3,4)5","InChIKey":"HAQZDUWRNKKMQY-UHFFFAOYSA-N","Average Mass":127.05,"Monoisotopic Mass":126.96409}
{"CAS":"856414-50-1","Substance Name":"Sargachromanol A","IUPAC Name":"(2E,6E)-9-[(2R)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienal","Molecular Formula":"C22H30O3","SMILES":"C\\C(CC\\C=C(/C)C=O)=C/CC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1","InChI":"InChI=1S/C22H30O3/c1-16(7-5-8-17(2)15-23)9-6-11-22(4)12-10-19-14-20(24)13-18(3)21(19)25-22/h8-9,13-15,24H,5-7,10-12H2,1-4H3/b16-9+,17-8+/t22-/m1/s1","InChIKey":"ZOWAKKPZMKIVST-PSMGVCQDSA-N","Average Mass":342.479,"Monoisotopic Mass":342.21949}
{"CAS":"13611-96-6","Substance Name":"17alpha-Ethynyl-3beta-androstanediol","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","InChI":"InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15-,16+,17-,18-,19-,20-,21-/m0/s1","InChIKey":"CKAXZOYFIHQCBN-FJCZRMHDSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"5603-34-9","Substance Name":"Basketene","IUPAC Name":"Pentacyclo[4.4.0.0~2,5~.0~3,8~.0~4,7~]dec-9-ene","Molecular Formula":"C10H10","SMILES":"C1=CC2C3C4C1C1C2C3C41","InChI":"InChI=1/C10H10/c1-2-4-7-5-3(1)6-8(4)10(7)9(5)6/h1-10H","InChIKey":"LXQOIQYQFRKBLV-UHFFFAOYSA-N","Average Mass":130.19,"Monoisotopic Mass":130.07825}
{"CAS":"99-33-2","Substance Name":"Benzoyl chloride, 3,5-dinitro-","IUPAC Name":"3,5-Dinitrobenzoyl chloride","Molecular Formula":"C7H3ClN2O5","SMILES":"[O-][N+](=O)C1=CC(=CC(=C1)C(Cl)=O)[N+]([O-])=O","InChI":"InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H","InChIKey":"NNOHXABAQAGKRZ-UHFFFAOYSA-N","Average Mass":230.56,"Monoisotopic Mass":229.97305}
{"CAS":"603-35-0","Substance Name":"Triphenylphosphine","IUPAC Name":"Triphenylphosphane","Molecular Formula":"C18H15P","SMILES":"C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"RIOQSEWOXXDEQQ-UHFFFAOYSA-N","Average Mass":262.292,"Monoisotopic Mass":262.09114}
{"CAS":"301206-84-8","Substance Name":"tetrasodium;4-(1,10-phenanthrolin-4-yl)benzenesulfonate;ruthenium(2+)","Molecular Formula":"C18H11N2Na4O3RuS","SMILES":"[Na+].[Na+].[Na+].[Na+].[Ru++].[O-]S(=O)(=O)C1=CC=C(C=C1)C1=C2C=CC3=C(N=CC=C3)C2=NC=C1","InChI":"InChI=1S/C18H12N2O3S.4Na.Ru/c21-24(22,23)14-6-3-12(4-7-14)15-9-11-20-18-16(15)8-5-13-2-1-10-19-17(13)18;;;;;/h1-11H,(H,21,22,23);;;;;/q;4*+1;+2/p-1","InChIKey":"OSJVCLPEDWPHNS-UHFFFAOYSA-M","Average Mass":528.38,"Monoisotopic Mass":528.90972}
{"CAS":"56-12-2","Substance Name":"4-Aminobutanoic acid","IUPAC Name":"4-Aminobutanoic acid","Molecular Formula":"C4H9NO2","SMILES":"NCCCC(O)=O","InChI":"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","InChIKey":"BTCSSZJGUNDROE-UHFFFAOYSA-N","Average Mass":103.121,"Monoisotopic Mass":103.06333}
{"CAS":"73963-72-1","Substance Name":"Cilostazol","IUPAC Name":"6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one","Molecular Formula":"C20H27N5O2","SMILES":"O=C1CCC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C2N1","InChI":"InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)","InChIKey":"RRGUKTPIGVIEKM-UHFFFAOYSA-N","Average Mass":369.469,"Monoisotopic Mass":369.21648}
{"CAS":"7775-19-1","Substance Name":"Sodium metaborate","Molecular Formula":"BNaO2","SMILES":"[Na+].[O-]B=O","InChI":"InChI=1S/BO2.Na/c2-1-3;/q-1;+1","InChIKey":"NVIFVTYDZMXWGX-UHFFFAOYSA-N","Average Mass":65.8,"Monoisotopic Mass":65.9889}
{"CAS":"7704-72-5","Substance Name":"Potassium fumarate","IUPAC Name":"Dipotassium (2E)-but-2-enedioate","Molecular Formula":"C4H2K2O4","SMILES":"[K+].[K+].[O-]C(=O)\\C=C\\C([O-])=O","InChI":"InChI=1S/C4H4O4.2K/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;","InChIKey":"SHPKCSFVQGSAJU-SEPHDYHBSA-L","Average Mass":192.253,"Monoisotopic Mass":191.92272}
{"CAS":"7487-94-7","Substance Name":"Mercuric chloride","IUPAC Name":"Mercury dichloride","Molecular Formula":"Cl2Hg","SMILES":"[Cl-].[Cl-].[Hg++]","InChI":"InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2","InChIKey":"LWJROJCJINYWOX-UHFFFAOYSA-L","Average Mass":271.49,"Monoisotopic Mass":271.90835}
{"CAS":"110-25-8","Substance Name":"Oleyl sarcosine","IUPAC Name":"N-Methyl-N-[(9Z)-octadec-9-enoyl]glycine","Molecular Formula":"C21H39NO3","SMILES":"CCCCCCCC\\C=C/CCCCCCCC(=O)N(C)CC(O)=O","InChI":"InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-","InChIKey":"DIOYAVUHUXAUPX-KHPPLWFESA-N","Average Mass":353.547,"Monoisotopic Mass":353.29299}
{"CAS":"39552-01-7","Substance Name":"1-(7-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}-1-benzofuran-2-yl)ethan-1-one","IUPAC Name":"1-(7-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}-1-benzofuran-2-yl)ethan-1-one","Molecular Formula":"C16H21NO4","SMILES":"CC(C)NCC(O)COC1=C2OC(=CC2=CC=C1)C(C)=O","InChI":"InChI=1/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3","InChIKey":"ZPQPDBIHYCBNIG-UHFFFAOYSA-N","Average Mass":291.347,"Monoisotopic Mass":291.14706}
{"CAS":"13292-87-0","Substance Name":"(Dimethyl sulfide)trihydroboron","IUPAC Name":"Trihydrido[(methylsulfanyl)methane]boron","Molecular Formula":"C2H9BS","SMILES":"CSC.[H]B([H])[H]","InChI":"InChI=1S/C2H6S.BH3/c1-3-2;/h1-2H3;1H3","InChIKey":"RMHDLBZYPISZOI-UHFFFAOYSA-N","Average Mass":75.96,"Monoisotopic Mass":76.0518}
{"CAS":"765-87-7","Substance Name":"1,2-Cyclohexanedione","IUPAC Name":"Cyclohexane-1,2-dione","Molecular Formula":"C6H8O2","SMILES":"O=C1CCCCC1=O","InChI":"InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2","InChIKey":"OILAIQUEIWYQPH-UHFFFAOYSA-N","Average Mass":112.128,"Monoisotopic Mass":112.05243}
{"CAS":"178603-80-0","Substance Name":"Dioctanoyl phosphatidic acid","IUPAC Name":"Sodium (2R)-2,3-bis(octanoyloxy)propyl hydrogen phosphate","Molecular Formula":"C19H36NaO8P","SMILES":"[Na+].CCCCCCCC(=O)OC[C@H](COP(O)([O-])=O)OC(=O)CCCCCCC","InChI":"InChI=1S/C19H37O8P.Na/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2;/h17H,3-16H2,1-2H3,(H2,22,23,24);/q;+1/p-1/t17-;/m1./s1","InChIKey":"ZNDNSOYDPUTHKQ-UNTBIKODSA-M","Average Mass":446.453,"Monoisotopic Mass":446.20455}
{"CAS":"477600-75-2","Substance Name":"Tofacitinib","IUPAC Name":"3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile","Molecular Formula":"C16H20N6O","SMILES":"C[C@@H]1CCN(C[C@@H]1N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N","InChI":"InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1","InChIKey":"UJLAWZDWDVHWOW-YPMHNXCESA-N","Average Mass":312.377,"Monoisotopic Mass":312.16986}
{"CAS":"111-20-6","Substance Name":"Decanedioic acid","IUPAC Name":"Decanedioic acid","Molecular Formula":"C10H18O4","SMILES":"OC(=O)CCCCCCCCC(O)=O","InChI":"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)","InChIKey":"CXMXRPHRNRROMY-UHFFFAOYSA-N","Average Mass":202.25,"Monoisotopic Mass":202.12051}
{"CAS":"13536-73-7","Substance Name":"Erbium bromide (ErBr3)","IUPAC Name":"Erbium tribromide","Molecular Formula":"Br3Er","SMILES":"Br[Er](Br)Br","InChI":"InChI=1S/3BrH.Er/h3*1H;/q;;;+3/p-3","InChIKey":"GZTUDAKVGXUNIM-UHFFFAOYSA-K","Average Mass":406.971,"Monoisotopic Mass":402.68531}
{"CAS":"51-28-5","Substance Name":"2,4-Dinitrophenol","IUPAC Name":"2,4-Dinitrophenol","Molecular Formula":"C6H4N2O5","SMILES":"OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","InChIKey":"UFBJCMHMOXMLKC-UHFFFAOYSA-N","Average Mass":184.107,"Monoisotopic Mass":184.01202}
{"CAS":"70-34-8","Substance Name":"1-Fluoro-2,4-dinitrobenzene","IUPAC Name":"1-Fluoro-2,4-dinitrobenzene","Molecular Formula":"C6H3FN2O4","SMILES":"[O-][N+](=O)C1=CC=C(F)C(=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H","InChIKey":"LOTKRQAVGJMPNV-UHFFFAOYSA-N","Average Mass":186.098,"Monoisotopic Mass":186.00769}
{"CAS":"2277-92-1","Substance Name":"Oxyclozanide","IUPAC Name":"2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide","Molecular Formula":"C13H6Cl5NO3","SMILES":"OC1=C(NC(=O)C2=C(O)C(Cl)=CC(Cl)=C2Cl)C=C(Cl)C=C1Cl","InChI":"InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)","InChIKey":"JYWIYHUXVMAGLG-UHFFFAOYSA-N","Average Mass":401.45,"Monoisotopic Mass":398.87903}
{"CAS":"543-94-2","Substance Name":"Acetic acid, strontium salt (2:1)","IUPAC Name":"Strontium diacetate","Molecular Formula":"C4H6O4Sr","SMILES":"[Sr++].CC([O-])=O.CC([O-])=O","InChI":"InChI=1S/2C2H4O2.Sr/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2","InChIKey":"RXSHXLOMRZJCLB-UHFFFAOYSA-L","Average Mass":205.71,"Monoisotopic Mass":205.93222}
{"CAS":"105-38-4","Substance Name":"Vinyl propionate","IUPAC Name":"Ethenyl propanoate","Molecular Formula":"C5H8O2","SMILES":"CCC(=O)OC=C","InChI":"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3","InChIKey":"UIWXSTHGICQLQT-UHFFFAOYSA-N","Average Mass":100.117,"Monoisotopic Mass":100.05243}
{"CAS":"3569-29-7","Substance Name":"4-Methyl-alpha-methyltryptamine","IUPAC Name":"1-(4-Methyl-1H-indol-3-yl)propan-2-amine","Molecular Formula":"C12H16N2","SMILES":"CC(N)CC1=CNC2=CC=CC(C)=C12","InChI":"InChI=1S/C12H16N2/c1-8-4-3-5-11-12(8)10(7-14-11)6-9(2)13/h3-5,7,9,14H,6,13H2,1-2H3","InChIKey":"KEOYEGHPRBDSKD-UHFFFAOYSA-N","Average Mass":188.274,"Monoisotopic Mass":188.13135}
{"CAS":"1188296-52-7","Substance Name":"PF 4800567","IUPAC Name":"3-[(3-Chlorophenoxy)methyl]-1-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine","Molecular Formula":"C17H18ClN5O2","SMILES":"NC1=C2C(COC3=CC(Cl)=CC=C3)=NN(C3CCOCC3)C2=NC=N1","InChI":"InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)","InChIKey":"AUMDBEHGJRZSOO-UHFFFAOYSA-N","Average Mass":359.81,"Monoisotopic Mass":359.1149}
{"CAS":"69-89-6","Substance Name":"Xanthine","IUPAC Name":"3,7-Dihydro-1H-purine-2,6-dione","Molecular Formula":"C5H4N4O2","SMILES":"O=C1NC2=C(NC=N2)C(=O)N1","InChI":"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","InChIKey":"LRFVTYWOQMYALW-UHFFFAOYSA-N","Average Mass":152.113,"Monoisotopic Mass":152.03342}
{"CAS":"69239-56-1","Substance Name":"Iodide (123I(1-))","IUPAC Name":"(~123~I)Iodide","Molecular Formula":"[123I]","SMILES":"[123I-]","InChI":"InChI=1S/HI/h1H/p-1/i1-4","InChIKey":"XMBWDFGMSWQBCA-AHCXROLUSA-M","Average Mass":122.90615,"Monoisotopic Mass":122.90615}
{"CAS":"7758-29-4","Substance Name":"Pentasodium triphosphate","IUPAC Name":"Pentasodium triphosphate","Molecular Formula":"Na5O10P3","SMILES":"[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O","InChI":"InChI=1S/5Na.H5O10P3/c;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+1;/p-5","InChIKey":"HWGNBUXHKFFFIH-UHFFFAOYSA-I","Average Mass":367.86,"Monoisotopic Mass":367.81928}
{"CAS":"27070-58-2","Substance Name":"Octadecene"}
{"CAS":"81-54-9","Substance Name":"Purpurin","IUPAC Name":"1,2,4-Trihydroxyanthracene-9,10-dione","Molecular Formula":"C14H8O5","SMILES":"OC1=CC(O)=C(O)C2=C1C(=O)C1=C(C=CC=C1)C2=O","InChI":"InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H","InChIKey":"BBNQQADTFFCFGB-UHFFFAOYSA-N","Average Mass":256.213,"Monoisotopic Mass":256.03717}
{"CAS":"119168-77-3","Substance Name":"Tebufenpyrad","IUPAC Name":"N-[(4-tert-Butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide","Molecular Formula":"C18H24ClN3O","SMILES":"CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl","InChI":"InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)","InChIKey":"ZZYSLNWGKKDOML-UHFFFAOYSA-N","Average Mass":333.86,"Monoisotopic Mass":333.16079}
{"CAS":"30033-10-4","Substance Name":"Stercuronium iodide","IUPAC Name":"N-Ethyl-N,N-dimethylcona-4,6-dienin-3beta-aminium iodide","Molecular Formula":"C26H43IN2","SMILES":"[I-].[H][C@]12CC[C@@]3([H])[C@]4([H])C=CC5=C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C)[N+](C)(C)CC","InChI":"InChI=1S/C26H43N2.HI/c1-7-28(5,6)20-12-14-25(3)19(16-20)8-9-21-23(25)13-15-26-17-27(4)18(2)22(26)10-11-24(21)26;/h8-9,16,18,20-24H,7,10-15,17H2,1-6H3;1H/q+1;/p-1/t18-,20-,21+,22+,23-,24-,25-,26-;/m0./s1","InChIKey":"NZMZXOUHSHDAQQ-VIGAWJBNSA-M","Average Mass":510.548,"Monoisotopic Mass":510.24709}
{"CAS":"115-44-6","Substance Name":"Talbutal","IUPAC Name":"5-(Butan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C11H16N2O3","SMILES":"CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)","InChIKey":"BJVVMKUXKQHWJK-UHFFFAOYSA-N","Average Mass":224.26,"Monoisotopic Mass":224.11609}
{"CAS":"21150-22-1","Substance Name":"beta-Amanitin","IUPAC Name":"[(2R,6S,9R,11R,18S,21S,23aS,29S)-29-[(2S)-Butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,14-dihydroxy-5,8,11,20,23,24,27,30,33-nonaoxo-2,3,5,6,7,8,9,10,11,12,17,18,19,20,21,22,23,23a-octadecahydro\n-1H-9,18-(epiminoethanoiminoethanoiminoethanoiminomethano)-11lambda~4~-pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indol-6-yl]acetic acid","Molecular Formula":"C39H53N9O15S","SMILES":"[H][C@@]12C[C@@H](O)CN1C(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]1([H])C[S@@](=O)C3=C(C[C@H](NC(=O)[C@@]([H])(NC2=O)[C@@H](C)[C@@H](O)CO)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)CC)C(=O)NCC(=O)N1)C1=CC=C(O)C=C1N3","InChI":"InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1","InChIKey":"IEQCUEXVAPAFMQ-SXZCQOKQSA-N","Average Mass":919.96,"Monoisotopic Mass":919.33818}
{"CAS":"39589-98-5","Substance Name":"Dimethyl carbate","Molecular Formula":"C11H14O4","SMILES":"[H][C@]12C[C@]([H])(C=C1)[C@@H]([C@@H]2C(=O)OC)C(=O)OC","InChI":"InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9+","InChIKey":"VGQLNJWOULYVFV-SPJNRGJMSA-N","Average Mass":210.229,"Monoisotopic Mass":210.08921}
{"CAS":"1934-21-0","Substance Name":"C.I. Acid Yellow 23","IUPAC Name":"Trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-2,5-dihydro-1H-pyrazole-3-carboxylate","Molecular Formula":"C16H9N4Na3O9S2","SMILES":"[Na+].[Na+].[Na+].[O-]C(=O)C1=C(N=NC2=CC=C(C=C2)S([O-])(=O)=O)C(=O)N(N1)C1=CC=C(C=C1)S([O-])(=O)=O","InChI":"InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3","InChIKey":"ZLWLTDZLUVBSRJ-UHFFFAOYSA-K","Average Mass":534.36,"Monoisotopic Mass":533.9504}
{"CAS":"2229-07-4","Substance Name":"Methyl radical","IUPAC Name":"Methyl","Molecular Formula":"CH3","SMILES":"[CH3]","InChI":"InChI=1S/CH3/h1H3","InChIKey":"WCYWZMWISLQXQU-UHFFFAOYSA-N","Average Mass":15.035,"Monoisotopic Mass":15.02347}
{"CAS":"1415-89-0","Substance Name":"Solauricine"}
{"CAS":"18546-37-7","Substance Name":"2-Deoxy-L-erythro-pentose","IUPAC Name":"2-Deoxy-L-erythro-pentose","Molecular Formula":"C5H10O4","SMILES":"OC[C@H](O)[C@H](O)CC=O","InChI":"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1","InChIKey":"ASJSAQIRZKANQN-UHNVWZDZSA-N","Average Mass":134.131,"Monoisotopic Mass":134.05791}
{"CAS":"577-27-5","Substance Name":"LEDOL","IUPAC Name":"(4R,4aS,7R,7aS,7bS)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol","Molecular Formula":"C15H26O","SMILES":"C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C","InChI":"InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1","InChIKey":"AYXPYQRXGNDJFU-AOWZIMASSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"10097-32-2","Substance Name":"Bromine, atomic","IUPAC Name":"Bromine","Molecular Formula":"Br","SMILES":"[Br]","InChI":"InChI=1S/Br","InChIKey":"WKBOTKDWSSQWDR-UHFFFAOYSA-N","Average Mass":79.904,"Monoisotopic Mass":78.91834}
{"CAS":"1852481-29-8","Substance Name":"1,4,5,6,7,7-Hexachloro-2,2-bis(chloromethyl)-3-methylidenebicyclo[2.2.1]heptane","IUPAC Name":"1,4,5,6,7,7-Hexachloro-2,2-bis(chloromethyl)-3-methylidenebicyclo[2.2.1]heptane","Molecular Formula":"C10H8Cl8","SMILES":"ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl","InChI":"InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2","InChIKey":"OEJNXTAZZBRGDN-UHFFFAOYSA-N","Average Mass":411.77,"Monoisotopic Mass":407.81342}
{"CAS":"104809-02-1","Substance Name":"Methylmalonyl coenzyme A tetralithium salt","IUPAC Name":"Lithium (9R)-1-{(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-[(hydroxyphosphinato)oxy]oxolan-2-yl}-9-hydroxy-8,8,20-trimethyl-3,5-dioxido-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-\n3lambda~5~,5lambda~5~-diphosphahenicosan-21-oate--water (4/1/1) (non-preferred name)","Molecular Formula":"C25H38Li4N7O20P3S","SMILES":"[Li+].[Li+].[Li+].[Li+].O.CC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)([O-])=O)N1C=NC2=C1N=CN=C2N","InChI":"InChI=1S/C25H40N7O19P3S.4Li.H2O/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32;;;;;/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42);;;;;1H2/q;4*+1;/p-4/t12?,13-,16-,17-,18+,22-;;;;;/m1...../s1","InChIKey":"ANDKBBZIPFWODN-WLVKLPLXSA-J","Average Mass":909.35,"Monoisotopic Mass":909.17453}
{"CAS":"3861-72-1","Substance Name":"Acetyldihydrocodeine","IUPAC Name":"3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6alpha-yl acetate","Molecular Formula":"C20H25NO4","SMILES":"COC1=C2O[C@H]3[C@H](CC[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C)OC(C)=O","InChI":"InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1","InChIKey":"LGGDXXJAGWBUSL-BKRJIHRRSA-N","Average Mass":343.423,"Monoisotopic Mass":343.17836}
{"CAS":"1338225-97-0","Substance Name":"Doravirine","IUPAC Name":"3-Chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile","Molecular Formula":"C17H11ClF3N5O3","SMILES":"CN1C(=O)NN=C1CN1C=CC(=C(OC2=CC(Cl)=CC(=C2)C#N)C1=O)C(F)(F)F","InChI":"InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)","InChIKey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","Average Mass":425.75,"Monoisotopic Mass":425.05025}
{"CAS":"569-58-4","Substance Name":"Benzoic acid, 3,3'-((3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene)bis(6-hydroxy-, ammonium salt (1:3)","IUPAC Name":"Triammonium 3,3'-[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoate)","Molecular Formula":"C22H23N3O9","SMILES":"[NH4+].[NH4+].[NH4+].OC1=CC=C(C=C1C([O-])=O)C(C1=CC(C([O-])=O)=C(O)C=C1)=C1C=CC(=O)C(=C1)C([O-])=O","InChI":"InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3","InChIKey":"AIPNSHNRCQOTRI-UHFFFAOYSA-N","Average Mass":473.438,"Monoisotopic Mass":473.14343}
{"CAS":"86-88-4","Substance Name":"1-(1-Naphthyl)-2-thiourea","IUPAC Name":"N-Naphthalen-1-ylthiourea","Molecular Formula":"C11H10N2S","SMILES":"NC(=S)NC1=C2C=CC=CC2=CC=C1","InChI":"InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)","InChIKey":"PIVQQUNOTICCSA-UHFFFAOYSA-N","Average Mass":202.28,"Monoisotopic Mass":202.05647}
{"CAS":"389-08-2","Substance Name":"Nalidixic acid","IUPAC Name":"1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid","Molecular Formula":"C12H12N2O3","SMILES":"CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2","InChI":"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)","InChIKey":"MHWLWQUZZRMNGJ-UHFFFAOYSA-N","Average Mass":232.239,"Monoisotopic Mass":232.08479}
{"CAS":"66532-85-2","Substance Name":"Propacetamol","IUPAC Name":"4-Acetamidophenyl N,N-diethylglycinate","Molecular Formula":"C14H20N2O3","SMILES":"CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1","InChI":"InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)","InChIKey":"QTGAJCQTLIRCFL-UHFFFAOYSA-N","Average Mass":264.325,"Monoisotopic Mass":264.14739}
{"CAS":"54063-47-7","Substance Name":"3-(Cyclopropylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocin-8-ol","Molecular Formula":"C20H29NO","SMILES":"CCC12CCN(CC3CC3)C(CC3=CC=C(O)C=C13)C2(C)C","InChI":"InChI=1/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3","InChIKey":"AFZOCGNTFCGOEE-UHFFFAOYSA-N","Average Mass":299.458,"Monoisotopic Mass":299.22492}
{"CAS":"17110-51-9","Substance Name":"Cholesteryl oleyl carbonate","IUPAC Name":"Cholest-5-en-3beta-yl (9Z)-octadec-9-en-1-yl carbonate","Molecular Formula":"C46H80O3","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)OCCCCCCCC\\C=C/CCCCCCCC)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1","InChIKey":"XMPIMLRYNVGZIA-TZOMHRFMSA-N","Average Mass":681.143,"Monoisotopic Mass":680.61075}
{"CAS":"70-70-2","Substance Name":"Paroxypropione","IUPAC Name":"1-(4-Hydroxyphenyl)propan-1-one","Molecular Formula":"C9H10O2","SMILES":"CCC(=O)C1=CC=C(O)C=C1","InChI":"InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3","InChIKey":"RARSHUDCJQSEFJ-UHFFFAOYSA-N","Average Mass":150.177,"Monoisotopic Mass":150.06808}
{"CAS":"60135-22-0","Substance Name":"Flumoxonide","IUPAC Name":"(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-6b-(Dimethoxyacetyl)-4b,12-difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dio\nxol-2-one","Molecular Formula":"C26H34F2O7","SMILES":"COC(OC)C(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C","InChI":"InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14-,15-,17-,18-,19+,23-,24-,25-,26-/m0/s1","InChIKey":"IUIYEHXOIMMQJY-NGXOUOCZSA-N","Average Mass":496.548,"Monoisotopic Mass":496.22726}
{"CAS":"143137-35-3","Substance Name":"N-(1-Azabicyclo[2.2.2]oct-3-yl)-2-(1-methyl-1H-indol-3-yl)-2-oxoacetamide","IUPAC Name":"N-(1-Azabicyclo[2.2.2]octan-3-yl)-2-(1-methyl-1H-indol-3-yl)-2-oxoacetamide","Molecular Formula":"C18H21N3O2","SMILES":"CN1C=C(C(=O)C(=O)NC2CN3CCC2CC3)C2=CC=CC=C12","InChI":"InChI=1S/C18H21N3O2/c1-20-10-14(13-4-2-3-5-16(13)20)17(22)18(23)19-15-11-21-8-6-12(15)7-9-21/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,23)","InChIKey":"ZNAPADWWBWFMCQ-UHFFFAOYSA-N","Average Mass":311.385,"Monoisotopic Mass":311.16338}
{"CAS":"NOCAS_1337552","Substance Name":"Neuromedin B"}
{"CAS":"111-15-9","Substance Name":"Ethylene glycol monoethyl ether acetate","IUPAC Name":"2-Ethoxyethyl acetate","Molecular Formula":"C6H12O3","SMILES":"CCOCCOC(C)=O","InChI":"InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3","InChIKey":"SVONRAPFKPVNKG-UHFFFAOYSA-N","Average Mass":132.159,"Monoisotopic Mass":132.07864}
{"CAS":"5591-27-5","Substance Name":"Clometherone","IUPAC Name":"6alpha-Chloro-16alpha-methylpregn-4-ene-3,20-dione","Molecular Formula":"C22H31ClO2","SMILES":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O","InChI":"InChI=1S/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3/t12-,15-,16+,17+,19+,20-,21-,22+/m1/s1","InChIKey":"UMRURYMAPMZKQO-NDKKBYRMSA-N","Average Mass":362.94,"Monoisotopic Mass":362.20126}
{"CAS":"121524-08-1","Substance Name":"Amibegron","IUPAC Name":"Ethyl [(7-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]acetate","Molecular Formula":"C22H26ClNO4","SMILES":"CCOC(=O)COC1=CC2=C(CCC(C2)NCC(O)C2=CC(Cl)=CC=C2)C=C1","InChI":"InChI=1/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3","InChIKey":"RDJQCOBTKKAQAH-UHFFFAOYSA-N","Average Mass":403.9,"Monoisotopic Mass":403.15504}
{"CAS":"92047-76-2","Substance Name":"Tetrachlorodecaoxide","Molecular Formula":"Cl4H2O11","SMILES":"O.O=O.[O-][Cl]=O.[O-][Cl]=O.[O-][Cl]=O.[O-][Cl]=O","InChI":"InChI=1S/4ClHO2.O2.H2O/c4*2-1-3;1-2;/h4*(H,2,3);;1H2/p-4","InChIKey":"VOWOEBADKMXUBU-UHFFFAOYSA-J","Average Mass":319.81,"Monoisotopic Mass":317.83732}
{"CAS":"35846-53-8","Substance Name":"Maytansine","IUPAC Name":"Maytansine","Molecular Formula":"C34H46ClN3O10","SMILES":"[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)C1=C(Cl)C(OC)=CC(C\\C(C)=C\\C=C\\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)=C1)OC(=O)[C@H](C)N(C)C(C)=O","InChI":"InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1","InChIKey":"WKPWGQKGSOKKOO-RSFHAFMBSA-N","Average Mass":692.2,"Monoisotopic Mass":691.28717}
{"CAS":"871700-17-3","Substance Name":"N-{3-[3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}ethanimidic acid","IUPAC Name":"N-{3-[3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}ethanimidic acid","Molecular Formula":"C26H23FIN5O4","SMILES":"CN1C(=O)C(C)=C2N(C3=CC=CC(=C3)N=C(C)O)C(=O)N(C3CC3)C(=O)C2=C1NC1=C(F)C=C(I)C=C1","InChI":"InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)","InChIKey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","Average Mass":615.404,"Monoisotopic Mass":615.07788}
{"CAS":"75696-02-5","Substance Name":"Cinolazepam","IUPAC Name":"3-[7-Chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile","Molecular Formula":"C18H13ClFN3O2","SMILES":"OC1N=C(C2=CC=CC=C2F)C2=CC(Cl)=CC=C2N(CCC#N)C1=O","InChI":"InChI=1/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2","InChIKey":"XAXMYHMKTCNRRZ-UHFFFAOYSA-N","Average Mass":357.77,"Monoisotopic Mass":357.06803}
{"CAS":"101-38-2","Substance Name":"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(chloroimino)-","IUPAC Name":"N-(3,5-Dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)hypochlorous amide","Molecular Formula":"C6H2Cl3NO","SMILES":"ClN=C1C=C(Cl)C(=O)C(Cl)=C1","InChI":"InChI=1S/C6H2Cl3NO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H","InChIKey":"YHUMTHWQGWPJOQ-UHFFFAOYSA-N","Average Mass":210.44,"Monoisotopic Mass":208.9202}
{"CAS":"94-35-9","Substance Name":"2-Hydroxy-2-phenylethyl carbamate","IUPAC Name":"2-Hydroxy-2-phenylethyl carbamate","Molecular Formula":"C9H11NO3","SMILES":"NC(=O)OCC(O)C1=CC=CC=C1","InChI":"InChI=1/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)","InChIKey":"OCSOHUROTFFTFO-UHFFFAOYSA-N","Average Mass":181.191,"Monoisotopic Mass":181.07389}
{"CAS":"952017-05-9","Substance Name":"3,5-Dimethoxy-4-(2-propyn-1-yloxy)benzeneethanamine","IUPAC Name":"2-{3,5-Dimethoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}ethan-1-amine","Molecular Formula":"C13H17NO3","SMILES":"COC1=CC(CCN)=CC(OC)=C1OCC#C","InChI":"InChI=1S/C13H17NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h1,8-9H,5-7,14H2,2-3H3","InChIKey":"KNIWBMMJSJHUJB-UHFFFAOYSA-N","Average Mass":235.283,"Monoisotopic Mass":235.12084}
{"CAS":"141-84-4","Substance Name":"Rhodanine","IUPAC Name":"2-Sulfanylidene-1,3-thiazolidin-4-one","Molecular Formula":"C3H3NOS2","SMILES":"O=C1CSC(=S)N1","InChI":"InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)","InChIKey":"KIWUVOGUEXMXSV-UHFFFAOYSA-N","Average Mass":133.18,"Monoisotopic Mass":132.96561}
{"CAS":"25117-79-7","Substance Name":"Isomethadol","Molecular Formula":"C21H29NO","SMILES":"CCC(O)C(C(C)CN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C21H29NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3","InChIKey":"UKKMLFPHCPRNJI-UHFFFAOYSA-N","Average Mass":311.469,"Monoisotopic Mass":311.22492}
{"CAS":"9000-45-7","Substance Name":"Myrrh"}
{"CAS":"3562-74-1","Substance Name":"Homocitric acid","IUPAC Name":"2-Hydroxybutane-1,2,4-tricarboxylic acid","Molecular Formula":"C7H10O7","SMILES":"OC(=O)CCC(O)(CC(O)=O)C(O)=O","InChI":"InChI=1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)","InChIKey":"XKJVEVRQMLKSMO-UHFFFAOYSA-N","Average Mass":206.15,"Monoisotopic Mass":206.04265}
{"CAS":"4838-96-4","Substance Name":"Benzenethanamine, 3,4,5-trimethoxy-N-methyl-","IUPAC Name":"N-Methyl-2-(3,4,5-trimethoxyphenyl)ethan-1-amine","Molecular Formula":"C12H19NO3","SMILES":"CNCCC1=CC(OC)=C(OC)C(OC)=C1","InChI":"InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3","InChIKey":"OTXANOLOOUNVSR-UHFFFAOYSA-N","Average Mass":225.288,"Monoisotopic Mass":225.13649}
{"CAS":"856702-40-4","Substance Name":"CBiPES","IUPAC Name":"N-(4'-Cyano[1,1'-biphenyl]-3-yl)-N-[(pyridin-3-yl)methyl]ethanesulfonamide","Molecular Formula":"C21H19N3O2S","SMILES":"CCS(=O)(=O)N(CC1=CN=CC=C1)C1=CC=CC(=C1)C1=CC=C(C=C1)C#N","InChI":"InChI=1S/C21H19N3O2S/c1-2-27(25,26)24(16-18-5-4-12-23-15-18)21-7-3-6-20(13-21)19-10-8-17(14-22)9-11-19/h3-13,15H,2,16H2,1H3","InChIKey":"HDVYXILCBYGKGU-UHFFFAOYSA-N","Average Mass":377.46,"Monoisotopic Mass":377.1198}
{"CAS":"470-37-1","Substance Name":"Cinobufagin","Molecular Formula":"C26H34O6","SMILES":"[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@@H](OC(C)=O)[C@H]5O[C@@]345)C3=COC(=O)C=C3)[C@@]1(C)CC[C@H](O)C2","InChI":"InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1","InChIKey":"SCULJPGYOQQXTK-OLRINKBESA-N","Average Mass":442.552,"Monoisotopic Mass":442.23554}
{"CAS":"122-09-8","Substance Name":"Phentermine","IUPAC Name":"2-Methyl-1-phenylpropan-2-amine","Molecular Formula":"C10H15N","SMILES":"CC(C)(N)CC1=CC=CC=C1","InChI":"InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3","InChIKey":"DHHVAGZRUROJKS-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"7439-99-8","Substance Name":"Neptunium","IUPAC Name":"Neptunium","Molecular Formula":"Np","SMILES":"[Np]","InChI":"InChI=1S/Np","InChIKey":"LFNLGNPSGWYGGD-UHFFFAOYSA-N","Average Mass":237,"Monoisotopic Mass":237}
{"CAS":"1539-39-5","Substance Name":"Gapicomine","IUPAC Name":"1-(Pyridin-4-yl)-N-[(pyridin-4-yl)methyl]methanamine","Molecular Formula":"C12H13N3","SMILES":"C(NCC1=CC=NC=C1)C1=CC=NC=C1","InChI":"InChI=1S/C12H13N3/c1-5-13-6-2-11(1)9-15-10-12-3-7-14-8-4-12/h1-8,15H,9-10H2","InChIKey":"AUQQZPGNRKTPSQ-UHFFFAOYSA-N","Average Mass":199.257,"Monoisotopic Mass":199.11095}
{"CAS":"533-01-7","Substance Name":"Cupric benzoate","IUPAC Name":"Copper(2+) dibenzoate","Molecular Formula":"C14H10CuO4","SMILES":"[Cu++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1","InChI":"InChI=1S/2C7H6O2.Cu/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2","InChIKey":"YEOCHZFPBYUXMC-UHFFFAOYSA-L","Average Mass":305.776,"Monoisotopic Mass":304.98751}
{"CAS":"82947-63-5","Substance Name":"3,3-Bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile","IUPAC Name":"3,3-Bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile","Molecular Formula":"C11H8F6N2","SMILES":"FC(F)(F)C1(C2CCC(C2)C1(C#N)C#N)C(F)(F)F","InChI":"InChI=1/C11H8F6N2/c12-10(13,14)9(11(15,16)17)7-2-1-6(3-7)8(9,4-18)5-19/h6-7H,1-3H2","InChIKey":"MUIBMWREADMFQF-UHFFFAOYSA-N","Average Mass":282.189,"Monoisotopic Mass":282.05917}
{"CAS":"141318-62-9","Substance Name":"1-[(4R)-4-(Dipropylamino)-1,3,4,5-tetrahydrobenz[cd]indol-6-yl]ethanone","IUPAC Name":"1-[(4R)-4-(Dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]ethan-1-one","Molecular Formula":"C19H26N2O","SMILES":"CCCN(CCC)[C@H]1CC2=CNC3=C2C(C1)=C(C=C3)C(C)=O","InChI":"InChI=1S/C19H26N2O/c1-4-8-21(9-5-2)15-10-14-12-20-18-7-6-16(13(3)22)17(11-15)19(14)18/h6-7,12,15,20H,4-5,8-11H2,1-3H3/t15-/m0/s1","InChIKey":"CKYZLYQSDNLGPT-HNNXBMFYSA-N","Average Mass":298.43,"Monoisotopic Mass":298.20451}
{"CAS":"119006-77-8","Substance Name":"Flutrimazole","IUPAC Name":"1-[(2-Fluorophenyl)(4-fluorophenyl)phenylmethyl]-1H-imidazole","Molecular Formula":"C22H16F2N2","SMILES":"FC1=CC=C(C=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1F","InChI":"InChI=1/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H","InChIKey":"QHMWCHQXCUNUAK-UHFFFAOYSA-N","Average Mass":346.381,"Monoisotopic Mass":346.12815}
{"CAS":"600-57-7","Substance Name":"21-Deoxycorticosterone","Molecular Formula":"C21H30O3","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1","InChIKey":"BFZHCUBIASXHPK-ATWVFEABSA-N","Average Mass":330.468,"Monoisotopic Mass":330.21949}
{"CAS":"1314-87-0","Substance Name":"Lead sulfide","Molecular Formula":"PbS","SMILES":"[S--].[Pb++]","InChI":"InChI=1S/Pb.S/q+2;-2","InChIKey":"FILXVLQXZYXBSJ-UHFFFAOYSA-N","Average Mass":239.3,"Monoisotopic Mass":239.94872}
{"CAS":"1076-43-3","Substance Name":"Benzene-D6","IUPAC Name":"(~2~H_6_)Benzene","Molecular Formula":"C6D6","SMILES":"[2H]C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H]","InChI":"InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D","InChIKey":"UHOVQNZJYSORNB-MZWXYZOWSA-N","Average Mass":84.151,"Monoisotopic Mass":84.08461}
{"CAS":"7778-44-1","Substance Name":"Calcium arsenate","IUPAC Name":"Calcium arsorate (3/2)","Molecular Formula":"As2Ca3O8","SMILES":"[Ca++].[Ca++].[Ca++].[O-][As]([O-])([O-])=O.[O-][As]([O-])([O-])=O","InChI":"InChI=1S/2AsH3O4.3Ca/c2*2-1(3,4)5;;;/h2*(H3,2,3,4,5);;;/q;;3*+2/p-6","InChIKey":"RMBBSOLAGVEUSI-UHFFFAOYSA-H","Average Mass":398.069,"Monoisotopic Mass":397.69028}
{"CAS":"1896-62-4","Substance Name":"Methyl trans-styryl ketone","IUPAC Name":"(3E)-4-Phenylbut-3-en-2-one","Molecular Formula":"C10H10O","SMILES":"CC(=O)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+","InChIKey":"BWHOZHOGCMHOBV-BQYQJAHWSA-N","Average Mass":146.189,"Monoisotopic Mass":146.07316}
{"CAS":"5169-78-8","Substance Name":"Tipepidine","IUPAC Name":"3-[Di(thiophen-2-yl)methylidene]-1-methylpiperidine","Molecular Formula":"C15H17NS2","SMILES":"CN1CCCC(C1)=C(C1=CC=CS1)C1=CC=CS1","InChI":"InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3","InChIKey":"JWIXXNLOKOAAQT-UHFFFAOYSA-N","Average Mass":275.43,"Monoisotopic Mass":275.08024}
{"CAS":"13838-16-9","Substance Name":"Enflurane","Molecular Formula":"C3H2ClF5O","SMILES":"FC(F)OC(F)(F)C(F)Cl","InChI":"InChI=1/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H","InChIKey":"JPGQOUSTVILISH-UHFFFAOYSA-N","Average Mass":184.49,"Monoisotopic Mass":183.97143}
{"CAS":"7337-45-3","Substance Name":"Borane tert-butylamine","IUPAC Name":"Trihydrido(2-methylpropan-2-amine)boron","Molecular Formula":"C4H14BN","SMILES":"[BH3-][NH2+]C(C)(C)C","InChI":"InChI=1S/C4H14BN/c1-4(2,3)6-5/h6H2,1-3,5H3","InChIKey":"HJUZMIDACSQXPA-UHFFFAOYSA-N","Average Mass":86.97,"Monoisotopic Mass":87.12193}
{"CAS":"137252-25-6","Substance Name":"Cannabidiol hydroxyquinone","IUPAC Name":"(1'R,6'R)-6-Hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)[[1,1'-bi(cyclohexane)]-2',3,6-triene]-2,5-dione","Molecular Formula":"C21H28O3","SMILES":"CCCCCC1=CC(=O)C([C@@H]2C=C(C)CC[C@H]2C(C)=C)=C(O)C1=O","InChI":"InChI=1S/C21H28O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,24H,2,5-10H2,1,3-4H3/t16-,17+/m0/s1","InChIKey":"WDXXEUARVHTWQF-DLBZAZTESA-N","Average Mass":328.452,"Monoisotopic Mass":328.20385}
{"CAS":"50-47-5","Substance Name":"Desipramine","IUPAC Name":"3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine","Molecular Formula":"C18H22N2","SMILES":"CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2","InChI":"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3","InChIKey":"HCYAFALTSJYZDH-UHFFFAOYSA-N","Average Mass":266.388,"Monoisotopic Mass":266.1783}
{"CAS":"78-94-4","Substance Name":"Methyl vinyl ketone","IUPAC Name":"But-3-en-2-one","Molecular Formula":"C4H6O","SMILES":"CC(=O)C=C","InChI":"InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3","InChIKey":"FUSUHKVFWTUUBE-UHFFFAOYSA-N","Average Mass":70.091,"Monoisotopic Mass":70.04187}
{"CAS":"941690-55-7","Substance Name":"Pavinetant","IUPAC Name":"3-[(Methanesulfonyl)amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide","Molecular Formula":"C26H25N3O3S","SMILES":"[H][C@@](CC)(NC(=O)C1=C(NS(C)(=O)=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1","InChIKey":"QYTBBBAHNIWFOD-NRFANRHFSA-N","Average Mass":459.56,"Monoisotopic Mass":459.16166}
{"CAS":"61912-98-9","Substance Name":"Insulin-like growth factor"}
{"CAS":"40762-03-6","Substance Name":"1,3-Dihydro-3-hydroxy-1-methyl-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one","IUPAC Name":"3-Hydroxy-1-methyl-7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H13N3O4","SMILES":"CN1C2=CC=C(C=C2C(=NC(O)C1=O)C1=CC=CC=C1)N(=O)=O","InChI":"InChI=1/C16H13N3O4/c1-18-13-8-7-11(19(22)23)9-12(13)14(17-15(20)16(18)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3","InChIKey":"QRWVNMAJJIQCEG-UHFFFAOYNA-N","Average Mass":311.297,"Monoisotopic Mass":311.09061}
{"CAS":"125-71-3","Substance Name":"Dextromethorphan","IUPAC Name":"3-Methoxy-17-methyl-9alpha,13alpha,14alpha-morphinan","Molecular Formula":"C18H25NO","SMILES":"[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC)C=C2","InChI":"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1","InChIKey":"MKXZASYAUGDDCJ-NJAFHUGGSA-N","Average Mass":271.404,"Monoisotopic Mass":271.19361}
{"CAS":"143-08-8","Substance Name":"1-Nonanol","IUPAC Name":"Nonan-1-ol","Molecular Formula":"C9H20O","SMILES":"CCCCCCCCCO","InChI":"InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3","InChIKey":"ZWRUINPWMLAQRD-UHFFFAOYSA-N","Average Mass":144.258,"Monoisotopic Mass":144.15141}
{"CAS":"74-11-3","Substance Name":"4-Chlorobenzoic acid","IUPAC Name":"4-Chlorobenzoic acid","Molecular Formula":"C7H5ClO2","SMILES":"OC(=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","InChIKey":"XRHGYUZYPHTUJZ-UHFFFAOYSA-N","Average Mass":156.57,"Monoisotopic Mass":155.99781}
{"CAS":"2306-27-6","Substance Name":"Sinensetin","IUPAC Name":"2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one","Molecular Formula":"C20H20O7","SMILES":"COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1","InChI":"InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3","InChIKey":"LKMNXYDUQXAUCZ-UHFFFAOYSA-N","Average Mass":372.373,"Monoisotopic Mass":372.1209}
{"CAS":"25321-22-6","Substance Name":"Dichlorobenzene"}
{"CAS":"356-12-7","Substance Name":"Fluocinonide","IUPAC Name":"2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2\n-oxoethyl acetate","Molecular Formula":"C26H32F2O7","SMILES":"CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C","InChI":"InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1","InChIKey":"WJOHZNCJWYWUJD-IUGZLZTKSA-N","Average Mass":494.532,"Monoisotopic Mass":494.21161}
{"CAS":"23693-33-6","Substance Name":"1-(2,4-Diethoxy-5-methoxyphenyl)-2-propanamine","IUPAC Name":"1-(2,4-Diethoxy-5-methoxyphenyl)propan-2-amine","Molecular Formula":"C14H23NO3","SMILES":"CCOC1=CC(OCC)=C(CC(C)N)C=C1OC","InChI":"InChI=1/C14H23NO3/c1-5-17-12-9-14(18-6-2)13(16-4)8-11(12)7-10(3)15/h8-10H,5-7,15H2,1-4H3","InChIKey":"SAFDWWQYGOOGMX-UHFFFAOYSA-N","Average Mass":253.342,"Monoisotopic Mass":253.16779}
{"CAS":"256640-45-6","Substance Name":"1-[(3R,4R)-1-(Cyclooctylmethyl)-3-(hydroxymethyl)-4-piperidinyl]-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one","IUPAC Name":"1-[(3R,4R)-1-(Cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one","Molecular Formula":"C24H37N3O2","SMILES":"CCN1C(=O)N([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)C2=CC=CC=C12","InChI":"InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1","InChIKey":"MBGVUMXBUGIIBQ-LEWJYISDSA-N","Average Mass":399.579,"Monoisotopic Mass":399.28858}
{"CAS":"1003-07-2","Substance Name":"3-Isothiazolone","IUPAC Name":"1,2-Thiazol-3(2H)-one","Molecular Formula":"C3H3NOS","SMILES":"O=C1NSC=C1","InChI":"InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)","InChIKey":"MGIYRDNGCNKGJU-UHFFFAOYSA-N","Average Mass":101.12,"Monoisotopic Mass":100.99353}
{"CAS":"110143-10-7","Substance Name":"Lodenosine","IUPAC Name":"9-(2,3-Dideoxy-2-fluoro-beta-D-threo-pentofuranosyl)-9H-purin-6-amine","Molecular Formula":"C10H12FN5O2","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)C[C@@H]1F","InChI":"InChI=1S/C10H12FN5O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2H2,(H2,12,13,14)/t5-,6-,10+/m0/s1","InChIKey":"KBEMFSMODRNJHE-JFWOZONXSA-N","Average Mass":253.237,"Monoisotopic Mass":253.0975}
{"CAS":"12065-66-6","Substance Name":"Diuranium pentoxide"}
{"CAS":"170729-12-1","Substance Name":"N-[2-(2,3,7,8-Tetrahydrofuro[2,3-g]indol-1-yl)ethyl]acetamide","Molecular Formula":"C14H18N2O2","SMILES":"CC(=O)NCCN1CCC2=C1C1=C(OCC1)C=C2","InChI":"InChI=1S/C14H18N2O2/c1-10(17)15-6-8-16-7-4-11-2-3-13-12(14(11)16)5-9-18-13/h2-3H,4-9H2,1H3,(H,15,17)","InChIKey":"LTYWTNUOUBBVNZ-UHFFFAOYSA-N","Average Mass":246.31,"Monoisotopic Mass":246.13683}
{"CAS":"9003-17-2","Substance Name":"1,3-Butadiene, homopolymer"}
{"CAS":"556-82-1","Substance Name":"3-Methyl-2-buten-1-ol","IUPAC Name":"3-Methylbut-2-en-1-ol","Molecular Formula":"C5H10O","SMILES":"CC(C)=CCO","InChI":"InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3","InChIKey":"ASUAYTHWZCLXAN-UHFFFAOYSA-N","Average Mass":86.134,"Monoisotopic Mass":86.07317}
{"CAS":"79831-76-8","Substance Name":"Castanospermine","Molecular Formula":"C8H15NO4","SMILES":"[H][C@]12[C@@H](O)CCN1C[C@H](O)[C@@H](O)[C@@H]2O","InChI":"InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1","InChIKey":"JDVVGAQPNNXQDW-TVNFTVLESA-N","Average Mass":189.211,"Monoisotopic Mass":189.10011}
{"CAS":"160970-54-7","Substance Name":"Silodosin","IUPAC Name":"1-(3-Hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide","Molecular Formula":"C25H32F3N3O4","SMILES":"C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F","InChI":"InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1","InChIKey":"PNCPYILNMDWPEY-QGZVFWFLSA-N","Average Mass":495.543,"Monoisotopic Mass":495.23449}
{"CAS":"457-60-3","Substance Name":"Neoarsphenamine [INN:NF]","IUPAC Name":"Sodium {5-[(E)-(3-amino-4-hydroxyphenyl)diarsenyl]-2-hydroxyanilino}methanesulfinate","Molecular Formula":"C13H13As2N2NaO4S","SMILES":"[Na+].NC1=C(O)C=CC(=C1)\\[As]=[As]\\C1=CC(NCS([O-])=O)=C(O)C=C1","InChI":"InChI=1S/C13H14As2N2O4S.Na/c16-10-5-8(1-3-12(10)18)14-15-9-2-4-13(19)11(6-9)17-7-22(20)21;/h1-6,17-19H,7,16H2,(H,20,21);/q;+1/p-1","InChIKey":"BGYSJUFVJUJSOL-UHFFFAOYSA-M","Average Mass":466.15,"Monoisotopic Mass":465.89256}
{"CAS":"13544-54-2","Substance Name":"Guibourtinidin","IUPAC Name":"3,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium chloride","Molecular Formula":"C15H11ClO4","SMILES":"[Cl-].OC1=CC=C(C=C1)C1=C(O)C=C2C=CC(O)=CC2=[O+]1","InChI":"InChI=1S/C15H10O4.ClH/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15;/h1-8H,(H2-,16,17,18);1H","InChIKey":"ADQYOABEIDHQIG-UHFFFAOYSA-N","Average Mass":290.7,"Monoisotopic Mass":290.03459}
{"CAS":"84088-42-6","Substance Name":"Roquinimex","IUPAC Name":"4-Hydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide","Molecular Formula":"C18H16N2O3","SMILES":"CN(C(=O)C1=C(O)C2=C(C=CC=C2)N(C)C1=O)C1=CC=CC=C1","InChI":"InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3","InChIKey":"SGOOQMRIPALTEL-UHFFFAOYSA-N","Average Mass":308.337,"Monoisotopic Mass":308.11609}
{"CAS":"1538-09-6","Substance Name":"Benzathine penicillin G","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid--N~1~,N~2~-dibenzylethane-1,2-diamine (2/1)","Molecular Formula":"C48H56N6O8S2","SMILES":"C(CNCC1=CC=CC=C1)NCC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1","InChIKey":"BVGLIYRKPOITBQ-ANPZCEIESA-N","Average Mass":909.13,"Monoisotopic Mass":908.3601}
{"CAS":"12034-39-8","Substance Name":"Sodium sulfide (Na2(S4))","IUPAC Name":"Disodium tetrasulfane-1,4-diide","Molecular Formula":"Na2S4","SMILES":"[Na]SSSS[Na]","InChI":"InChI=1S/2Na.H2S4/c;;1-3-4-2/h;;1-2H/q2*+1;/p-2","InChIKey":"ZLCCLBKPLLUIJC-UHFFFAOYSA-L","Average Mass":174.22,"Monoisotopic Mass":173.86782}
{"CAS":"540-67-0","Substance Name":"Ethyl methyl ether","IUPAC Name":"Methoxyethane","Molecular Formula":"C3H8O","SMILES":"CCOC","InChI":"InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3","InChIKey":"XOBKSJJDNFUZPF-UHFFFAOYSA-N","Average Mass":60.096,"Monoisotopic Mass":60.05752}
{"CAS":"79778-41-9","Substance Name":"(6-Amino-1-hydroxyhexane-1,1-diyl)bis(phosphonic acid)","IUPAC Name":"(6-Amino-1-hydroxyhexane-1,1-diyl)bis(phosphonic acid)","Molecular Formula":"C6H17NO7P2","SMILES":"NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O","InChI":"InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)","InChIKey":"PUUSSSIBPPTKTP-UHFFFAOYSA-N","Average Mass":277.15,"Monoisotopic Mass":277.04803}
{"CAS":"13938-94-8","Substance Name":"Carbonylchlorobis(triphenylphosphine)rhodium","Molecular Formula":"C37H30ClOP2Rh","SMILES":"[Cl-].[Rh+].[C-]#[O+].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C18H15P.CO.ClH.Rh/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h2*1-15H;;1H;/q;;;;+1/p-1","InChIKey":"SGULOPRLUCGLSH-UHFFFAOYSA-M","Average Mass":690.95,"Monoisotopic Mass":690.05154}
{"CAS":"38103-61-6","Substance Name":"Tolamolol","IUPAC Name":"4-(2-{[2-Hydroxy-3-(2-methylphenoxy)propyl]amino}ethoxy)benzamide","Molecular Formula":"C19H24N2O4","SMILES":"CC1=C(OCC(O)CNCCOC2=CC=C(C=C2)C(N)=O)C=CC=C1","InChI":"InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23)","InChIKey":"SKQDKFOTIPJUSV-UHFFFAOYSA-N","Average Mass":344.411,"Monoisotopic Mass":344.17361}
{"CAS":"29977-41-1","Substance Name":"Aluminum monoiodide","Molecular Formula":"AlI","SMILES":"[Al]I","InChI":"InChI=1S/Al.HI/h;1H/q+1;/p-1","InChIKey":"FZZOCDAQJJZXMD-UHFFFAOYSA-M","Average Mass":153.88601,"Monoisotopic Mass":153.88601}
{"CAS":"2873-38-3","Substance Name":"Ergovaline","IUPAC Name":"12'-Hydroxy-2'-methyl-3',6',18-trioxo-5'alpha-(propan-2-yl)ergotaman","Molecular Formula":"C29H35N5O5","SMILES":"[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O","InChI":"InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1","InChIKey":"BGHDUTQZGWOQIA-VQSKNWBGSA-N","Average Mass":533.629,"Monoisotopic Mass":533.26382}
{"CAS":"61-57-4","Substance Name":"Niridazole","IUPAC Name":"1-(5-Nitro-1,3-thiazol-2-yl)imidazolidin-2-one","Molecular Formula":"C6H6N4O3S","SMILES":"[O-][N+](=O)C1=CN=C(S1)N1CCNC1=O","InChI":"InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)","InChIKey":"RDXLYGJSWZYTFJ-UHFFFAOYSA-N","Average Mass":214.2,"Monoisotopic Mass":214.01606}
{"CAS":"26856-30-4","Substance Name":"Hexyne"}
{"CAS":"13769-20-5","Substance Name":"Europium chloride (EuCl2)","IUPAC Name":"Europium(2+) dichloride","Molecular Formula":"Cl2Eu","SMILES":"Cl[Eu]Cl","InChI":"InChI=1S/2ClH.Eu/h2*1H;/q;;+2/p-2","InChIKey":"BMANZYKPCBPZFG-UHFFFAOYSA-L","Average Mass":222.86,"Monoisotopic Mass":222.85895}
{"CAS":"16846-24-5","Substance Name":"Josamycin","IUPAC Name":"(2S,3R,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,6S,7R,9R,10R,11E,13E,16R)-4-(Acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-h\nydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate (non-preferred name)","Molecular Formula":"C42H69NO15","SMILES":"COC1[C@@H](CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O","InChI":"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39?,40-,41+,42-/m1/s1","InChIKey":"XJSFLOJWULLJQS-HTYUZQQASA-N","Average Mass":828.006,"Monoisotopic Mass":827.46672}
{"CAS":"11079-26-8","Substance Name":"Uranocene"}
{"CAS":"63995-70-0","Substance Name":"Tris(3-sulfophenyl)phosphine trisodium salt","IUPAC Name":"Trisodium 3,3',3''-phosphanetriyltri(benzene-1-sulfonate)","Molecular Formula":"C18H12Na3O9PS3","SMILES":"[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC=CC(=C1)P(C1=CC(=CC=C1)S([O-])(=O)=O)C1=CC(=CC=C1)S([O-])(=O)=O","InChI":"InChI=1S/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3","InChIKey":"MYAJTCUQMQREFZ-UHFFFAOYSA-K","Average Mass":568.41,"Monoisotopic Mass":567.90742}
{"CAS":"NOCAS_1045867","Substance Name":"Fusel alcohols"}
{"CAS":"10389-08-9","Substance Name":"Calcium 2-aminoethyl phosphate","IUPAC Name":"Calcium 2-aminoethyl phosphate","Molecular Formula":"C2H6CaNO4P","SMILES":"[Ca++].NCCOP([O-])([O-])=O","InChI":"InChI=1S/C2H8NO4P.Ca/c3-1-2-7-8(4,5)6;/h1-3H2,(H2,4,5,6);/q;+2/p-2","InChIKey":"SYLKQIHLJRQWAY-UHFFFAOYSA-L","Average Mass":179.125,"Monoisotopic Mass":178.96604}
{"CAS":"168266-90-8","Substance Name":"Vofopitant","IUPAC Name":"(2S,3S)-N-({2-Methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]phenyl}methyl)-2-phenylpiperidin-3-amine","Molecular Formula":"C21H23F3N6O","SMILES":"COC1=CC=C(C=C1CN[C@H]1CCCN[C@H]1C1=CC=CC=C1)N1N=NN=C1C(F)(F)F","InChI":"InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1","InChIKey":"XILNRORTJVDYRH-HKUYNNGSSA-N","Average Mass":432.451,"Monoisotopic Mass":432.18854}
{"CAS":"3486-66-6","Substance Name":"Coptisine","IUPAC Name":"6,7-Dihydro-2H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium","Molecular Formula":"C19H14NO4","SMILES":"C1OC2=C(O1)C=C1C(CC[N+]3=C1C=C1C=CC4=C(OCO4)C1=C3)=C2","InChI":"InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1","InChIKey":"XYHOBCMEDLZUMP-UHFFFAOYSA-N","Average Mass":320.323,"Monoisotopic Mass":320.09173}
{"CAS":"54144-19-3","Substance Name":"Oganesson"}
{"CAS":"1450615-54-9","Substance Name":"Methyl 5‐{[1‐(2‐chlorophenyl)‐2‐oxocyclohexyl]amino}pentanoate","Molecular Formula":"C18H24ClNO3","SMILES":"COC(=O)CCCCNC1(CCCCC1=O)C1=CC=CC=C1Cl","InChI":"InChI=1/C18H24ClNO3/c1-23-17(22)11-5-7-13-20-18(12-6-4-10-16(18)21)14-8-2-3-9-15(14)19/h2-3,8-9,20H,4-7,10-13H2,1H3","InChIKey":"QFFBIIVCZDWTKZ-UHFFFAOYNA-N","Average Mass":337.84,"Monoisotopic Mass":337.14447}
{"CAS":"19130-96-2","Substance Name":"Duvoglustat","IUPAC Name":"(2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol","Molecular Formula":"C6H13NO4","SMILES":"OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1","InChIKey":"LXBIFEVIBLOUGU-JGWLITMVSA-N","Average Mass":163.173,"Monoisotopic Mass":163.08446}
{"CAS":"680203-70-7","Substance Name":"F-15063","Molecular Formula":"C24H29NO2","SMILES":"CC1(C)CC2=CC=CC(OCCNCC3=CC=CC(=C3)C3=CCCC3)=C2O1","InChI":"InChI=1S/C24H29NO2/c1-24(2)16-21-11-6-12-22(23(21)27-24)26-14-13-25-17-18-7-5-10-20(15-18)19-8-3-4-9-19/h5-8,10-12,15,25H,3-4,9,13-14,16-17H2,1-2H3","InChIKey":"RAIDOKRWKAIHOH-UHFFFAOYSA-N","Average Mass":363.501,"Monoisotopic Mass":363.21983}
{"CAS":"10549-76-5","Substance Name":"Tetrabutylammonium","IUPAC Name":"N,N,N-Tributylbutan-1-aminium","Molecular Formula":"C16H36N","SMILES":"CCCC[N+](CCCC)(CCCC)CCCC","InChI":"InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1","InChIKey":"DZLFLBLQUQXARW-UHFFFAOYSA-N","Average Mass":242.47,"Monoisotopic Mass":242.28423}
{"CAS":"16165-40-5","Substance Name":"2-Cyclopropen-1-ylidene","Molecular Formula":"C3H2","SMILES":"[C]1C=C1","InChI":"InChI=1S/C3H2/c1-2-3-1/h1-2H","InChIKey":"VVLPCWSYZYKZKR-UHFFFAOYSA-N","Average Mass":38.049,"Monoisotopic Mass":38.01565}
{"CAS":"26002-80-2","Substance Name":"Phenothrin","IUPAC Name":"(3-Phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate","Molecular Formula":"C23H26O3","SMILES":"CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C","InChI":"InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3","InChIKey":"SBNFWQZLDJGRLK-UHFFFAOYSA-N","Average Mass":350.458,"Monoisotopic Mass":350.1882}
{"CAS":"107753-78-6","Substance Name":"Zafirlukast","IUPAC Name":"Cyclopentyl [3-({2-methoxy-4-[(2-methylbenzene-1-sulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate","Molecular Formula":"C31H33N3O6S","SMILES":"COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C","InChI":"InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)","InChIKey":"YEEZWCHGZNKEEK-UHFFFAOYSA-N","Average Mass":575.68,"Monoisotopic Mass":575.20901}
{"CAS":"63547-13-7","Substance Name":"Adrafinil","IUPAC Name":"2-(Diphenylmethanesulfinyl)-N-hydroxyacetamide","Molecular Formula":"C15H15NO3S","SMILES":"ONC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)","InChIKey":"CGNMLOKEMNBUAI-UHFFFAOYSA-N","Average Mass":289.35,"Monoisotopic Mass":289.07727}
{"CAS":"118390-30-0","Substance Name":"Interferon-alphacon1"}
{"CAS":"461-72-3","Substance Name":"2,4-Imidazolidinedione","IUPAC Name":"Imidazolidine-2,4-dione","Molecular Formula":"C3H4N2O2","SMILES":"O=C1CNC(=O)N1","InChI":"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)","InChIKey":"WJRBRSLFGCUECM-UHFFFAOYSA-N","Average Mass":100.077,"Monoisotopic Mass":100.02728}
{"CAS":"120066-54-8","Substance Name":"Gadoteridol","IUPAC Name":"Gadolinium 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate","Molecular Formula":"C17H29GdN4O7","SMILES":"[Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1","InChI":"InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3","InChIKey":"DPNNNPAKRZOSMO-UHFFFAOYSA-K","Average Mass":558.69,"Monoisotopic Mass":559.12773}
{"CAS":"507-60-8","Substance Name":"Scilliroside","IUPAC Name":"6beta-(Acetyloxy)-3beta-(beta-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide","Molecular Formula":"C32H44O12","SMILES":"CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](CC[C@]23O)C2=COC(=O)C=C2)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12","InChI":"InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1","InChIKey":"LSMIOFMZNVEEBR-ICLSSMQGSA-N","Average Mass":620.692,"Monoisotopic Mass":620.28328}
{"CAS":"469-80-7","Substance Name":"Pheneridine","IUPAC Name":"Ethyl 4-phenyl-1-(2-phenylethyl)piperidine-4-carboxylate","Molecular Formula":"C22H27NO2","SMILES":"CCOC(=O)C1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C22H27NO2/c1-2-25-21(24)22(20-11-7-4-8-12-20)14-17-23(18-15-22)16-13-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3","InChIKey":"IUNKCJPURQMGKG-UHFFFAOYSA-N","Average Mass":337.463,"Monoisotopic Mass":337.20418}
{"CAS":"361343-19-3","Substance Name":"Elzasonan","IUPAC Name":"(2Z)-4-(3,4-Dichlorophenyl)-2-{[2-(4-methylpiperazin-1-yl)phenyl]methylidene}thiomorpholin-3-one","Molecular Formula":"C22H23Cl2N3OS","SMILES":"CN1CCN(CC1)C1=CC=CC=C1\\C=C1/SCCN(C1=O)C1=CC=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14-","InChIKey":"LHYMPSWMHXUWSK-STZFKDTASA-N","Average Mass":448.41,"Monoisotopic Mass":447.09389}
{"CAS":"134645-25-3","Substance Name":"Tryptophan tryptophylquinone","IUPAC Name":"2-[2-Amino-3-(2-carboxyethyl)-6,7-dioxo-6,7-dihydro-1H-indol-4-yl]tryptophan","Molecular Formula":"C22H20N4O6","SMILES":"NC(CC1=C(NC2=C1C=CC=C2)C1=CC(=O)C(=O)C2=C1C(CCC(O)=O)=C(N)N2)C(O)=O","InChI":"InChI=1/C22H20N4O6/c23-13(22(31)32)7-11-9-3-1-2-4-14(9)25-18(11)12-8-15(27)20(30)19-17(12)10(21(24)26-19)5-6-16(28)29/h1-4,8,13,25-26H,5-7,23-24H2,(H,28,29)(H,31,32)","InChIKey":"XUQUDEQWGUKCGE-UHFFFAOYSA-N","Average Mass":436.424,"Monoisotopic Mass":436.13828}
{"CAS":"532-43-4","Substance Name":"Thiamine nitrate","IUPAC Name":"3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate","Molecular Formula":"C12H17N5O4S","SMILES":"[O-][N+]([O-])=O.CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N","InChI":"InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1","InChIKey":"UIERGBJEBXXIGO-UHFFFAOYSA-N","Average Mass":327.36,"Monoisotopic Mass":327.10012}
{"CAS":"118-00-3","Substance Name":"Guanosine","IUPAC Name":"Guanosine","Molecular Formula":"C10H13N5O5","SMILES":"NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","InChIKey":"NYHBQMYGNKIUIF-UUOKFMHZSA-N","Average Mass":283.244,"Monoisotopic Mass":283.09167}
{"CAS":"2151853-72-2","Substance Name":"(13α,14β,17α,20S)-Lanostane","IUPAC Name":"(20S)-13alpha,14beta,17alpha-Lanostane","Molecular Formula":"C30H54","SMILES":"[H][C@]1(CC[C@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCCC(C)C","InChI":"InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30+/m0/s1","InChIKey":"ZQIOPEXWVBIZAV-RSKDDJKESA-N","Average Mass":414.762,"Monoisotopic Mass":414.42255}
{"CAS":"4464-16-8","Substance Name":"Miotine","IUPAC Name":"3-[1-(Dimethylamino)ethyl]phenyl methylcarbamate","Molecular Formula":"C12H18N2O2","SMILES":"CNC(=O)OC1=CC=CC(=C1)C(C)N(C)C","InChI":"InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)","InChIKey":"KQOUPMYYRQWZLI-UHFFFAOYSA-N","Average Mass":222.288,"Monoisotopic Mass":222.13683}
{"CAS":"64536-78-3","Substance Name":"Crabtree's catalyst","Molecular Formula":"C31H50F6IrNP2","SMILES":"[Ir+].C1=CC=NC=C1.F[P-](F)(F)(F)(F)F.C1C\\C=C/CC\\C=C/1.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1","InChI":"InChI=1S/C18H33P.C8H12.C5H5N.F6P.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-7(2,3,4,5)6;/h16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;;/q;;;-1;+1/b;2-1-,8-7-;;;","InChIKey":"UJXHUUQZACSUOG-KJWGIZLLSA-N","Average Mass":804.903,"Monoisotopic Mass":805.29519}
{"CAS":"1314-23-4","Substance Name":"Zirconium oxide","Molecular Formula":"O2Zr","SMILES":"[O--].[O--].[Zr++]","InChI":"InChI=1S/2O.Zr/q2*-2;+2","InChIKey":"XLIGKFBFNWDVNS-UHFFFAOYSA-N","Average Mass":123.223,"Monoisotopic Mass":121.89563}
{"CAS":"124-11-8","Substance Name":"1-Nonene","IUPAC Name":"Non-1-ene","Molecular Formula":"C9H18","SMILES":"CCCCCCCC=C","InChI":"InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3","InChIKey":"JRZJOMJEPLMPRA-UHFFFAOYSA-N","Average Mass":126.243,"Monoisotopic Mass":126.14085}
{"CAS":"28210-41-5","Substance Name":"Benzenesulfonic acid, 4-ethenyl-, homopolymer"}
{"CAS":"40716-66-3","Substance Name":"trans-Nerolidol","IUPAC Name":"(6E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol","Molecular Formula":"C15H26O","SMILES":"CC(C)=CCC\\C(C)=C\\CCC(C)(O)C=C","InChI":"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+","InChIKey":"FQTLCLSUCSAZDY-SDNWHVSQSA-N","Average Mass":222.372,"Monoisotopic Mass":222.19836}
{"CAS":"514-73-8","Substance Name":"Dithiazanine iodide","IUPAC Name":"3-Ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide","Molecular Formula":"C23H23IN2S2","SMILES":"[I-].CCN1C(SC2=C1C=CC=C2)=CC=CC=CC1=[N+](CC)C2=C(S1)C=CC=C2","InChI":"InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1","InChIKey":"MNQDKWZEUULFPX-UHFFFAOYSA-M","Average Mass":518.48,"Monoisotopic Mass":518.03474}
{"CAS":"387372-17-0","Substance Name":"trans-Resveratrol 3-O-glucuronide","IUPAC Name":"3-Hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranosiduronic acid","Molecular Formula":"C20H20O9","SMILES":"O[C@H]1[C@H](OC2=CC(\\C=C\\C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O","InChI":"InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1","InChIKey":"QWSAYEBSTMCFKY-OTPOQTMVSA-N","Average Mass":404.371,"Monoisotopic Mass":404.11073}
{"CAS":"75-45-6","Substance Name":"Chlorodifluoromethane","IUPAC Name":"Chloro(difluoro)methane","Molecular Formula":"CHClF2","SMILES":"FC(F)Cl","InChI":"InChI=1S/CHClF2/c2-1(3)4/h1H","InChIKey":"VOPWNXZWBYDODV-UHFFFAOYSA-N","Average Mass":86.47,"Monoisotopic Mass":85.97348}
{"CAS":"486-62-4","Substance Name":"Ononin","IUPAC Name":"3-(4-Methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside","Molecular Formula":"C22H22O9","SMILES":"COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2C1=O","InChI":"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1","InChIKey":"MGJLSBDCWOSMHL-MIUGBVLSSA-N","Average Mass":430.409,"Monoisotopic Mass":430.12638}
{"CAS":"145100-51-2","Substance Name":"N-(5-Chloropyridin-2-yl)-1,1,1-trifluoro-N-(trifluoromethanesulfonyl)methanesulfonamide","IUPAC Name":"N-(5-Chloropyridin-2-yl)-1,1,1-trifluoro-N-(trifluoromethanesulfonyl)methanesulfonamide","Molecular Formula":"C7H3ClF6N2O4S2","SMILES":"FC(F)(F)S(=O)(=O)N(C1=NC=C(Cl)C=C1)S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C7H3ClF6N2O4S2/c8-4-1-2-5(15-3-4)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h1-3H","InChIKey":"TUFGVZMNGTYAQD-UHFFFAOYSA-N","Average Mass":392.67,"Monoisotopic Mass":391.9127}
{"CAS":"66-75-1","Substance Name":"Uracil mustard","IUPAC Name":"5-[Bis(2-chloroethyl)amino]pyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C8H11Cl2N3O2","SMILES":"ClCCN(CCCl)C1=CNC(=O)NC1=O","InChI":"InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)","InChIKey":"IDPUKCWIGUEADI-UHFFFAOYSA-N","Average Mass":252.1,"Monoisotopic Mass":251.02283}
{"CAS":"1400742-13-3","Substance Name":"1-(5-Fluoropentyl)-N-(tricyclo[3.3.1.1~3,7~]decan-1-yl)-1H-indazole-3-carboxamide","IUPAC Name":"N-(Adamantan-1-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide","Molecular Formula":"C23H30FN3O","SMILES":"[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12","InChI":"InChI=1S/C23H30FN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)","InChIKey":"UCMFSGVIEPXYIV-UHFFFAOYSA-N","Average Mass":383.511,"Monoisotopic Mass":383.23729}
{"CAS":"36285-11-7","Substance Name":"Raucaffrinoline","Molecular Formula":"C21H24N2O3","SMILES":"[H][C@]12[C@@H]3C[C@]4([C@@H]1OC(C)=O)C(=NC1=CC=CC=C41)[C@@H]1C[C@H]2[C@@H](CO)[C@H](C)N31","InChI":"InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18-,20+,21+/m0/s1","InChIKey":"XIMPCXFLDSKALH-AFXVYWMKSA-N","Average Mass":352.434,"Monoisotopic Mass":352.17869}
{"CAS":"11032-48-7","Substance Name":"Tetanospasmin"}
{"CAS":"114264-95-8","Substance Name":"Aeruginascin","IUPAC Name":"3-[2-(Trimethylazaniumyl)ethyl]-1H-indol-4-yl hydrogen phosphate","Molecular Formula":"C13H19N2O4P","SMILES":"C[N+](C)(C)CCC1=CNC2=C1C(OP(O)([O-])=O)=CC=C2","InChI":"InChI=1S/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)","InChIKey":"OIIPFLWAQQNCHA-UHFFFAOYSA-N","Average Mass":298.279,"Monoisotopic Mass":298.10824}
{"CAS":"4880-92-6","Substance Name":"Methyl (3alpha,16alpha)-eburnamenine-14-carboxylate","Molecular Formula":"C21H24N2O2","SMILES":"[H][C@]12N3CCC[C@@]1(CC)C=C(N1C4=CC=CC=C4C(CC3)=C21)C(=O)OC","InChI":"InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1","InChIKey":"OZDNDGXASTWERN-CTNGQTDRSA-N","Average Mass":336.435,"Monoisotopic Mass":336.18378}
{"CAS":"204076-78-8","Substance Name":"Delta-Viniferin","Molecular Formula":"C28H22O6","SMILES":"OC1=CC=C(C=C1)C1OC2=CC=C(\\C=C\\C3=CC(O)=CC(O)=C3)C=C2C1C1=CC(O)=CC(O)=C1","InChI":"InChI=1/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+","InChIKey":"LILPTCHQLRKZNG-OWOJBTEDNA-N","Average Mass":454.478,"Monoisotopic Mass":454.14164}
{"CAS":"4255-23-6","Substance Name":"1-Benzyl-3-buten-1-amine","IUPAC Name":"1-Phenylpent-4-en-2-amine","Molecular Formula":"C11H15N","SMILES":"NC(CC=C)CC1=CC=CC=C1","InChI":"InChI=1/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2","InChIKey":"WQKXQJYCZMWOSD-UHFFFAOYSA-N","Average Mass":161.248,"Monoisotopic Mass":161.12045}
{"CAS":"10141-05-6","Substance Name":"Cobalt(II) nitrate","IUPAC Name":"Cobalt(2+) dinitrate","Molecular Formula":"CoN2O6","SMILES":"[Co++].[O-][N+]([O-])=O.[O-][N+]([O-])=O","InChI":"InChI=1S/Co.2NO3/c;2*2-1(3)4/q+2;2*-1","InChIKey":"UFMZWBIQTDUYBN-UHFFFAOYSA-N","Average Mass":182.941,"Monoisotopic Mass":182.90883}
{"CAS":"216752-89-5","Substance Name":"Habenariol","Molecular Formula":"C22H26O7","SMILES":"CC(C)C[C@@](O)(CC(=O)OCC1=CC=C(O)C=C1)C(=O)OCC1=CC=C(O)C=C1","InChI":"InChI=1S/C22H26O7/c1-15(2)11-22(27,21(26)29-14-17-5-9-19(24)10-6-17)12-20(25)28-13-16-3-7-18(23)8-4-16/h3-10,15,23-24,27H,11-14H2,1-2H3/t22-/m1/s1","InChIKey":"IKKNRVAESCIIGG-JOCHJYFZSA-N","Average Mass":402.443,"Monoisotopic Mass":402.16785}
{"CAS":"51000-52-3","Substance Name":"Vinyl neodecanoate"}
{"CAS":"822-06-0","Substance Name":"1,6-Diisocyanatohexane","IUPAC Name":"1,6-Diisocyanatohexane","Molecular Formula":"C8H12N2O2","SMILES":"O=C=NCCCCCCN=C=O","InChI":"InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2","InChIKey":"RRAMGCGOFNQTLD-UHFFFAOYSA-N","Average Mass":168.196,"Monoisotopic Mass":168.08988}
{"CAS":"18827-81-1","Substance Name":"Tetrairidium dodecacarbonyl","Molecular Formula":"C12H12Ir4O12","SMILES":"[Ir+3].[Ir+3].[Ir+3].[Ir+3].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O].C#[O]","InChI":"InChI=1S/12CHO.4Ir/c12*1-2;;;;/h12*1H;;;;/q;;;;;;;;;;;;4*+3","InChIKey":"NRXDKLRMBCTUJZ-UHFFFAOYSA-N","Average Mass":1117.077,"Monoisotopic Mass":1119.87798}
{"CAS":"132834-56-1","Substance Name":"ORG-12962","IUPAC Name":"1-[6-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine","Molecular Formula":"C10H11ClF3N3","SMILES":"FC(F)(F)C1=C(Cl)N=C(C=C1)N1CCNCC1","InChI":"InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2","InChIKey":"QZYYPQAYSFBKPW-UHFFFAOYSA-N","Average Mass":265.66,"Monoisotopic Mass":265.05936}
{"CAS":"2196-62-5","Substance Name":"TDP-glucose","IUPAC Name":"[(2R,3S,5R)-3-Hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dihydrogen diphosphate (non-preferred name)","Molecular Formula":"C16H26N2O16P2","SMILES":"CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O","InChI":"InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1","InChIKey":"YSYKRGRSMLTJNL-URARBOGNSA-N","Average Mass":564.33,"Monoisotopic Mass":564.07576}
{"CAS":"157182-49-5","Substance Name":"methanandamide","IUPAC Name":"N-[(2R)-1-Hydroxypropan-2-yl]icosa-5,8,11,14-tetraenamide","Molecular Formula":"C23H39NO2","SMILES":"CCCCCC=CCC=CCC=CCC=CCCCC(=O)N[C@H](C)CO","InChI":"InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)/t22-/m1/s1","InChIKey":"SQKRUBZPTNJQEM-JOCHJYFZSA-N","Average Mass":361.57,"Monoisotopic Mass":361.29808}
{"CAS":"22441-45-8","Substance Name":"Pentachloroarsorane","IUPAC Name":"Pentachloro-lambda~5~-arsane","Molecular Formula":"AsCl5","SMILES":"Cl[As](Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/AsCl5/c2-1(3,4,5)6","InChIKey":"ZSRZHCIWJJKHAU-UHFFFAOYSA-N","Average Mass":252.17,"Monoisotopic Mass":249.76586}
{"CAS":"7637-07-2","Substance Name":"Boron trifluoride","IUPAC Name":"Trifluoroborane","Molecular Formula":"BF3","SMILES":"FB(F)F","InChI":"InChI=1S/BF3/c2-1(3)4","InChIKey":"WTEOIRVLGSZEPR-UHFFFAOYSA-N","Average Mass":67.81,"Monoisotopic Mass":68.00451}
{"CAS":"79-14-1","Substance Name":"Glycolic acid","IUPAC Name":"Hydroxyacetic acid","Molecular Formula":"C2H4O3","SMILES":"OCC(O)=O","InChI":"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)","InChIKey":"AEMRFAOFKBGASW-UHFFFAOYSA-N","Average Mass":76.051,"Monoisotopic Mass":76.01604}
{"CAS":"62607-44-7","Substance Name":"Hydrogen thioperoxide","Molecular Formula":"H2OS","SMILES":"OS","InChI":"InChI=1S/H2OS/c1-2/h1-2H","InChIKey":"RVEZZJVBDQCTEF-UHFFFAOYSA-N","Average Mass":50.08,"Monoisotopic Mass":49.98264}
{"CAS":"497-27-8","Substance Name":"furoxanyl","IUPAC Name":"2-Oxo-1,2,5lambda~5~-oxadiazole","Molecular Formula":"C2H2N2O2","SMILES":"[O-][N+]1=CC=NO1","InChI":"InChI=1S/C2H2N2O2/c5-4-2-1-3-6-4/h1-2H","InChIKey":"KCMCIQNPQUSQKQ-UHFFFAOYSA-N","Average Mass":86.05,"Monoisotopic Mass":86.01163}
{"CAS":"NOCAS_1027241","Substance Name":"Disodium (E)-1,2-dicyano-1,2-ethenebis(thiolate)","Molecular Formula":"C4N2Na2S2","SMILES":"[Na+].[Na+].[S-]\\C(C#N)=C(\\[S-])C#N","InChI":"InChI=1S/C4H2N2S2.2Na/c5-1-3(7)4(8)2-6;;/h7-8H;;/q;2*+1/p-2/b4-3+;;","InChIKey":"UIEQIOFOWZBELJ-CZEFNJPISA-L","Average Mass":186.16,"Monoisotopic Mass":185.92983}
{"CAS":"180200-68-4","Substance Name":"Tilmacoxib","IUPAC Name":"4-(4-Cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzene-1-sulfonamide","Molecular Formula":"C16H19FN2O3S","SMILES":"CC1=NC(C2CCCCC2)=C(O1)C1=CC=C(C(F)=C1)S(N)(=O)=O","InChI":"InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)","InChIKey":"MIMJSJSRRDZIPW-UHFFFAOYSA-N","Average Mass":338.4,"Monoisotopic Mass":338.11004}
{"CAS":"512-64-1","Substance Name":"Echinomycin","IUPAC Name":"N,N'-[2,4,12,15,17,25-Hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosane-7,20-diyl]di(quinoxaline-2\n-carboxamide)","Molecular Formula":"C51H64N12O12S2","SMILES":"CSC1SCC2N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C2=O)NC(=O)C1=NC2=C(C=CC=C2)N=C1)NC(=O)C1=NC2=C(C=CC=C2)N=C1","InChI":"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)","InChIKey":"AUJXLBOHYWTPFV-UHFFFAOYSA-N","Average Mass":1101.27,"Monoisotopic Mass":1100.42081}
{"CAS":"52-52-8","Substance Name":"1-Aminocyclopentanecarboxylic acid","IUPAC Name":"1-Aminocyclopentane-1-carboxylic acid","Molecular Formula":"C6H11NO2","SMILES":"NC1(CCCC1)C(O)=O","InChI":"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)","InChIKey":"NILQLFBWTXNUOE-UHFFFAOYSA-N","Average Mass":129.159,"Monoisotopic Mass":129.07898}
{"CAS":"33669-61-3","Substance Name":"Pyrosulfurous acid","IUPAC Name":"Hydroxy(oxo)-lambda~4~-sulfanesulfonic acid","Molecular Formula":"H2O5S2","SMILES":"OS(=O)S(O)(=O)=O","InChI":"InChI=1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)","InChIKey":"WBZKQQHYRPRKNJ-UHFFFAOYSA-N","Average Mass":146.13,"Monoisotopic Mass":145.93437}
{"CAS":"25339-56-4","Substance Name":"Heptene"}
{"CAS":"2095886-80-7","Substance Name":"((S)-2-Amino-5,5-difluoro-4,4-dimethylpentanoic acid","Molecular Formula":"C7H13F2NO2","SMILES":"CC(C)(C[C@H](N)C(O)=O)C(F)F","InChI":"InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1","InChIKey":"HRFIMCJTDKEPPV-BYPYZUCNSA-N","Average Mass":181.183,"Monoisotopic Mass":181.09143}
{"CAS":"606143-52-6","Substance Name":"Selumetinib","IUPAC Name":"5-(4-Bromo-2-chloroanilino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide","Molecular Formula":"C17H15BrClFN4O3","SMILES":"CN1C=NC2=C1C=C(C(=O)NOCCO)C(NC1=CC=C(Br)C=C1Cl)=C2F","InChI":"InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)","InChIKey":"CYOHGALHFOKKQC-UHFFFAOYSA-N","Average Mass":457.68,"Monoisotopic Mass":456.00001}
{"CAS":"565-62-8","Substance Name":"3-Methyl-3-penten-2-one","IUPAC Name":"3-Methylpent-3-en-2-one","Molecular Formula":"C6H10O","SMILES":"CC=C(C)C(C)=O","InChI":"InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3","InChIKey":"ZAMCMCQRTZKGDX-UHFFFAOYSA-N","Average Mass":98.145,"Monoisotopic Mass":98.07317}
{"CAS":"86111-26-4","Substance Name":"Zindoxifene","IUPAC Name":"4-[5-(Acetyloxy)-1-ethyl-3-methyl-1H-indol-2-yl]phenyl acetate","Molecular Formula":"C21H21NO4","SMILES":"CCN1C2=C(C=C(OC(C)=O)C=C2)C(C)=C1C1=CC=C(OC(C)=O)C=C1","InChI":"InChI=1S/C21H21NO4/c1-5-22-20-11-10-18(26-15(4)24)12-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3","InChIKey":"KSZGVNZSUJHOJA-UHFFFAOYSA-N","Average Mass":351.402,"Monoisotopic Mass":351.14706}
{"CAS":"133737-32-3","Substance Name":"Pagoclone","IUPAC Name":"2-(7-Chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-2,3-dihydro-1H-isoindol-1-one","Molecular Formula":"C23H22ClN3O2","SMILES":"CC(C)CCC(=O)CC1N(C(=O)C2=CC=CC=C12)C1=NC2=C(C=CC(Cl)=N2)C=C1","InChI":"InChI=1/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3","InChIKey":"HIUPRQPBWVEQJJ-UHFFFAOYSA-N","Average Mass":407.9,"Monoisotopic Mass":407.14006}
{"CAS":"583-53-9","Substance Name":"1,2-Dibromobenzene","IUPAC Name":"1,2-Dibromobenzene","Molecular Formula":"C6H4Br2","SMILES":"BrC1=C(Br)C=CC=C1","InChI":"InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H","InChIKey":"WQONPSCCEXUXTQ-UHFFFAOYSA-N","Average Mass":235.906,"Monoisotopic Mass":233.86798}
{"CAS":"100-00-5","Substance Name":"1-Chloro-4-nitrobenzene","IUPAC Name":"1-Chloro-4-nitrobenzene","Molecular Formula":"C6H4ClNO2","SMILES":"[O-][N+](=O)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","InChIKey":"CZGCEKJOLUNIFY-UHFFFAOYSA-N","Average Mass":157.55,"Monoisotopic Mass":156.99306}
{"CAS":"85118-42-9","Substance Name":"N-((8-Fluoro-2,3-dihydro-1-methyl-5-phenyl-1H-1,4-benzodiazepin-2-yl)-methyl)-3-furamide","IUPAC Name":"N-[(8-Fluoro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide","Molecular Formula":"C22H20FN3O2","SMILES":"CN1C(CNC(=O)C2=COC=C2)CN=C(C2=CC=CC=C2)C2=CC=C(F)C=C12","InChI":"InChI=1/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)","InChIKey":"QJSCDZOUCFWCKD-UHFFFAOYSA-N","Average Mass":377.419,"Monoisotopic Mass":377.15395}
{"CAS":"630-02-4","Substance Name":"Octacosane","IUPAC Name":"Octacosane","Molecular Formula":"C28H58","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3","InChIKey":"ZYURHZPYMFLWSH-UHFFFAOYSA-N","Average Mass":394.772,"Monoisotopic Mass":394.45385}
{"CAS":"70131-67-8","Substance Name":"Siloxanes and Silicones, di-Me, hydroxy-terminated"}
{"CAS":"862189-95-5","Substance Name":"Mirodenafil","IUPAC Name":"5-Ethyl-2-{5-[4-(2-hydroxyethyl)piperazine-1-sulfonyl]-2-propoxyphenyl}-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one","Molecular Formula":"C26H37N5O5S","SMILES":"CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CCO)CC1)C1=NC2=C(N(CC)C=C2CCC)C(=O)N1","InChI":"InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)","InChIKey":"MIJFNYMSCFYZNY-UHFFFAOYSA-N","Average Mass":531.67,"Monoisotopic Mass":531.25154}
{"CAS":"486-66-8","Substance Name":"7,4'-Dihydroxyisoflavone","IUPAC Name":"7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O4","SMILES":"OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O","InChI":"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H","InChIKey":"ZQSIJRDFPHDXIC-UHFFFAOYSA-N","Average Mass":254.241,"Monoisotopic Mass":254.05791}
{"CAS":"1319-31-9","Substance Name":"Tobermorite","IUPAC Name":"Calcium hydrogen oxosilanebis(olate)--water (5/2/6/4)","Molecular Formula":"Ca5H10O22Si6","SMILES":"[H+].[H+].O.O.O.O.[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O","InChI":"InChI=1S/5Ca.6O3Si.4H2O/c;;;;;6*1-4(2)3;;;;/h;;;;;;;;;;;4*1H2/q5*+2;6*-2;;;;/p+2","InChIKey":"MKTRXTLKNXLULX-UHFFFAOYSA-P","Average Mass":730.958,"Monoisotopic Mass":729.64089}
{"CAS":"NOCAS_1336188","Substance Name":"Xeractinol","Molecular Formula":"C21H22O12","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2=O)C2=CC(O)=CC(O)=C2)C=C1O","InChI":"InChI=1S/C21H22O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-7(23)3-8(24)2-6/h1-4,11,14,17-27,29-31H,5H2/t11-,14-,17+,18+,19-,20-,21+/m1/s1","InChIKey":"DBEVFDSIUAOFPU-FWCPWLSYSA-N","Average Mass":466.395,"Monoisotopic Mass":466.11113}
{"CAS":"54024-22-5","Substance Name":"Desogestrel","IUPAC Name":"(1R,3aS,3bS,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-10-methylidene-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-ol (non-preferred name)","Molecular Formula":"C22H30O","SMILES":"CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C","InChI":"InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1","InChIKey":"RPLCPCMSCLEKRS-BPIQYHPVSA-N","Average Mass":310.481,"Monoisotopic Mass":310.22967}
{"CAS":"1689-84-5","Substance Name":"Bromoxynil","IUPAC Name":"3,5-Dibromo-4-hydroxybenzonitrile","Molecular Formula":"C7H3Br2NO","SMILES":"OC1=C(Br)C=C(C=C1Br)C#N","InChI":"InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H","InChIKey":"UPMXNNIRAGDFEH-UHFFFAOYSA-N","Average Mass":276.915,"Monoisotopic Mass":274.85814}
{"CAS":"289656-45-7","Substance Name":"Senicapoc","IUPAC Name":"2,2-Bis(4-fluorophenyl)-2-phenylacetamide","Molecular Formula":"C20H15F2NO","SMILES":"NC(=O)C(C1=CC=CC=C1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1","InChI":"InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)","InChIKey":"SCTZUZTYRMOMKT-UHFFFAOYSA-N","Average Mass":323.343,"Monoisotopic Mass":323.11217}
{"CAS":"1762-95-4","Substance Name":"Ammonium isothiocyanate","IUPAC Name":"Ammonium thiocyanate","Molecular Formula":"CH4N2S","SMILES":"[NH4+].[S-]C#N","InChI":"InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3","InChIKey":"SOIFLUNRINLCBN-UHFFFAOYSA-N","Average Mass":76.12,"Monoisotopic Mass":76.00952}
{"CAS":"128-20-1","Substance Name":"Eltanolone","IUPAC Name":"3alpha-Hydroxy-5beta-pregnan-20-one","Molecular Formula":"C21H34O2","SMILES":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1","InChIKey":"AURFZBICLPNKBZ-YZRLXODZSA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"536-90-3","Substance Name":"3-Methoxyaniline","IUPAC Name":"3-Methoxyaniline","Molecular Formula":"C7H9NO","SMILES":"COC1=CC=CC(N)=C1","InChI":"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","InChIKey":"NCBZRJODKRCREW-UHFFFAOYSA-N","Average Mass":123.155,"Monoisotopic Mass":123.06841}
{"CAS":"54965-21-8","Substance Name":"Albendazole","IUPAC Name":"Methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate","Molecular Formula":"C12H15N3O2S","SMILES":"CCCSC1=CC=C2NC(NC(=O)OC)=NC2=C1","InChI":"InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)","InChIKey":"HXHWSAZORRCQMX-UHFFFAOYSA-N","Average Mass":265.33,"Monoisotopic Mass":265.0885}
{"CAS":"349082-07-1","Substance Name":"Zylon","Molecular Formula":"(C14H6N2O2)nC2H6","SMILES":"CC1=NC2=CC3=C(OC(=N3)C3=CC=C(C)C=C3)C=C2O1 |c:8,16,19,t:1,3,5,11,13,lp:2:1,7:2,9:1,19:2,Sg:n:19,1,2,11,12,16,13,15,10,7,8,9,18,3,17,4,6,5::ht|","InChI":"InChI=1S/C16H12N2O2/c1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12/h3-8H,1-2H3"}
{"CAS":"328-42-7","Substance Name":"2-Oxobutanedioic acid","IUPAC Name":"2-Oxobutanedioic acid","Molecular Formula":"C4H4O5","SMILES":"OC(=O)CC(=O)C(O)=O","InChI":"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)","InChIKey":"KHPXUQMNIQBQEV-UHFFFAOYSA-N","Average Mass":132.071,"Monoisotopic Mass":132.00587}
{"CAS":"17692-51-2","Substance Name":"(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester","IUPAC Name":"Benzyl [(1,6-dimethylergolin-8beta-yl)methyl]carbamate","Molecular Formula":"C25H29N3O2","SMILES":"CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCC4=CC=CC=C4)CN3C)C3=C2C1=CC=C3","InChI":"InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1","InChIKey":"WZHJKEUHNJHDLS-QTGUNEKASA-N","Average Mass":403.526,"Monoisotopic Mass":403.22598}
{"CAS":"99-14-9","Substance Name":"1,2,3-Propanetricarboxylic acid","IUPAC Name":"Propane-1,2,3-tricarboxylic acid","Molecular Formula":"C6H8O6","SMILES":"OC(=O)CC(CC(O)=O)C(O)=O","InChI":"InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","InChIKey":"KQTIIICEAUMSDG-UHFFFAOYSA-N","Average Mass":176.124,"Monoisotopic Mass":176.03209}
{"CAS":"26150-46-9","Substance Name":"cis,cis-1,3,5-Triaminocyclohexane","IUPAC Name":"(1s,3s,5s)-Cyclohexane-1,3,5-triamine","Molecular Formula":"C6H15N3","SMILES":"N[C@H]1C[C@@H](N)C[C@@H](N)C1","InChI":"InChI=1/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5+,6-","InChIKey":"UYAUGHKQCCCFDK-FPFOFBBKNA-N","Average Mass":129.207,"Monoisotopic Mass":129.1266}
{"CAS":"1337016-51-9","Substance Name":"4-Methylbuphedrone","IUPAC Name":"2-(Methylamino)-1-(4-methylphenyl)butan-1-one","Molecular Formula":"C12H17NO","SMILES":"CCC(NC)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C12H17NO/c1-4-11(13-3)12(14)10-7-5-9(2)6-8-10/h5-8,11,13H,4H2,1-3H3","InChIKey":"ZOGGCQVVLHCLHY-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"1222998-36-8","Substance Name":"Torin-1","IUPAC Name":"1-[4-(4-Propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one","Molecular Formula":"C35H28F3N5O2","SMILES":"CCC(=O)N1CCN(CC1)C1=C(C=C(C=C1)N1C(=O)C=CC2=CN=C3C=CC(=CC3=C12)C1=CC2=CC=CC=C2N=C1)C(F)(F)F","InChI":"InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3","InChIKey":"AKCRNFFTGXBONI-UHFFFAOYSA-N","Average Mass":607.637,"Monoisotopic Mass":607.21951}
{"CAS":"53179-12-7","Substance Name":"Clopimozide","IUPAC Name":"1-{1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl}-5-chloro-1,3-dihydro-2H-benzimidazol-2-one","Molecular Formula":"C28H28ClF2N3O","SMILES":"FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=C1C=CC(Cl)=C2)C1=CC=C(F)C=C1","InChI":"InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)","InChIKey":"JCZYXTVBWHAWLL-UHFFFAOYSA-N","Average Mass":496,"Monoisotopic Mass":495.1889}
{"CAS":"75802-84-5","Substance Name":"2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid","IUPAC Name":"2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid","Molecular Formula":"C10H11ClN2O3","SMILES":"NC(CC(=O)C1=C(N)C=C(Cl)C=C1)C(O)=O","InChI":"InChI=1/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)","InChIKey":"HQLHZNDJQSRKDT-UHFFFAOYSA-N","Average Mass":242.66,"Monoisotopic Mass":242.04582}
{"CAS":"108560-70-9","Substance Name":"Gallium maltolate","Molecular Formula":"C18H15GaO9","SMILES":"[Ga+3].CC1=C([O-])C(=O)C=CO1.CC1=C([O-])C(=O)C=CO1.CC1=C([O-])C(=O)C=CO1","InChI":"InChI=1S/3C6H6O3.Ga/c3*1-4-6(8)5(7)2-3-9-4;/h3*2-3,8H,1H3;/q;;;+3/p-3","InChIKey":"ASYYOZSDALANRF-UHFFFAOYSA-K","Average Mass":445.032,"Monoisotopic Mass":443.99718}
{"CAS":"68-22-4","Substance Name":"Norethindrone","IUPAC Name":"17-Hydroxy-17alpha-19-norpregn-4-en-20-yn-3-one","Molecular Formula":"C20H26O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1","InChIKey":"VIKNJXKGJWUCNN-XGXHKTLJSA-N","Average Mass":298.426,"Monoisotopic Mass":298.19328}
{"CAS":"1984789-90-3","Substance Name":"FUBIMINA","IUPAC Name":"[1-(5-Fluoropentyl)-1H-benzimidazol-2-yl](naphthalen-1-yl)methanone","Molecular Formula":"C23H21FN2O","SMILES":"FCCCCCN1C2=C(C=CC=C2)N=C1C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C23H21FN2O/c24-15-6-1-7-16-26-21-14-5-4-13-20(21)25-23(26)22(27)19-12-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,1,6-7,15-16H2","InChIKey":"KUESSZMROAFKQJ-UHFFFAOYSA-N","Average Mass":360.432,"Monoisotopic Mass":360.16379}
{"CAS":"518035-27-3","Substance Name":"Plakevulin A","Molecular Formula":"C23H42O4","SMILES":"CCCCCCCCCCCCCCCC[C@]1(O)C=C[C@H](O)[C@H]1C(=O)OC","InChI":"InChI=1S/C23H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19-21,24,26H,3-16,18H2,1-2H3/t20-,21-,23-/m0/s1","InChIKey":"SOLXJOFQECGRPS-FUDKSRODSA-N","Average Mass":382.585,"Monoisotopic Mass":382.30831}
{"CAS":"879642-25-8","Substance Name":"{3-[2-(Carboxymethoxy)benzamido]-2-methoxypropyl}(hydroxy)mercury","IUPAC Name":"{3-[2-(Carboxymethoxy)benzamido]-2-methoxypropyl}(hydroxido)mercury","Molecular Formula":"C13H17HgNO6","SMILES":"COC(CNC(=O)C1=C(OCC(O)=O)C=CC=C1)C[Hg]O","InChI":"InChI=1/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1","InChIKey":"HQRSUIDICNOLPX-UHFFFAOYSA-M","Average Mass":483.87,"Monoisotopic Mass":485.07623}
{"CAS":"62218-08-0","Substance Name":"Epsilon-Viniferin","Molecular Formula":"C28H22O6","SMILES":"OC1=CC=C(C=CC2=C3[C@H]([C@@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1","InChI":"InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/t27-,28+/m1/s1","InChIKey":"FQWLMRXWKZGLFI-IZLXSDGUSA-N","Average Mass":454.478,"Monoisotopic Mass":454.14164}
{"CAS":"94-41-7","Substance Name":"Chalcone","IUPAC Name":"1,3-Diphenylprop-2-en-1-one","Molecular Formula":"C15H12O","SMILES":"O=C(C=CC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H","InChIKey":"DQFBYFPFKXHELB-UHFFFAOYSA-N","Average Mass":208.26,"Monoisotopic Mass":208.08882}
{"CAS":"2095-57-0","Substance Name":"5-(Butan-2-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione","IUPAC Name":"5-(Butan-2-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione","Molecular Formula":"C10H16N2O2S","SMILES":"CCC(C)C1(CC)C(=O)NC(=S)NC1=O","InChI":"InChI=1/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)","InChIKey":"IDELNEDBPWKHGK-UHFFFAOYSA-N","Average Mass":228.31,"Monoisotopic Mass":228.09325}
{"CAS":"86227-47-6","Substance Name":"Icosapent ethyl","IUPAC Name":"Ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","Molecular Formula":"C22H34O2","SMILES":"CCOC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC","InChI":"InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-","InChIKey":"SSQPWTVBQMWLSZ-AAQCHOMXSA-N","Average Mass":330.512,"Monoisotopic Mass":330.25588}
{"CAS":"12039-13-3","Substance Name":"Titanium sulfide (TiS2)","IUPAC Name":"Bis(sulfido)titanium","Molecular Formula":"S2Ti","SMILES":"S=[Ti]=S","InChI":"InChI=1S/2S.Ti","InChIKey":"CFJRPNFOLVDFMJ-UHFFFAOYSA-N","Average Mass":111.99,"Monoisotopic Mass":111.89208}
{"CAS":"253128-41-5","Substance Name":"Eribulin","IUPAC Name":"(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-Amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1\n~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)","Molecular Formula":"C40H59NO11","SMILES":"[H][C@@]12CC(=C)[C@]([H])(CC[C@@]3([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]4([H])O[C@H](C[C@H](O)CN)[C@H](OC)[C@@]4([H])CC(=O)C[C@@]4([H])CC[C@]5([H])O[C@@]6([H])[C@@]7([H])O[C@@]8(C[C@@]7([H])O[C@@]6([H])[C@@]([H])(O8)[C@@]5([H])O4)CC1)O3)O2","InChI":"InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1","InChIKey":"UFNVPOGXISZXJD-JBQZKEIOSA-N","Average Mass":729.908,"Monoisotopic Mass":729.40881}
{"CAS":"126144-03-4","Substance Name":"Estradiol distearate","IUPAC Name":"8alpha,14beta,17beta-Estra-1(10),2,4-triene-3,17-diyl dioctadecanoate","Molecular Formula":"C54H92O4","SMILES":"[H][C@]12CC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)CCCCCCCCCCCCCCCCC)C=C3CC[C@]21[H]","InChI":"InChI=1S/C54H92O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(55)57-46-37-39-47-45(44-46)36-38-49-48(47)42-43-54(3)50(49)40-41-51(54)58-53(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37,39,44,48-51H,4-36,38,40-43H2,1-3H3/t48-,49+,50-,51+,54+/m1/s1","InChIKey":"BBBPCTNBNYFUOV-WEMXKFLJSA-N","Average Mass":805.326,"Monoisotopic Mass":804.69956}
{"CAS":"75706-12-6","Substance Name":"Leflunomide","IUPAC Name":"5-Methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide","Molecular Formula":"C12H9F3N2O2","SMILES":"CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)","InChIKey":"VHOGYURTWQBHIL-UHFFFAOYSA-N","Average Mass":270.211,"Monoisotopic Mass":270.06161}
{"CAS":"20736-11-2","Substance Name":"Codeine-6-glucuronide","IUPAC Name":"3-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C24H29NO9","SMILES":"[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O","InChI":"InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1","InChIKey":"CRWVOYRJXPDBPM-HSCJLHHPSA-N","Average Mass":475.494,"Monoisotopic Mass":475.18423}
{"CAS":"402713-80-8","Substance Name":"N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-(1-piperazinyl)benzenesulfonamide","IUPAC Name":"N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-(piperazin-1-yl)benzene-1-sulfonamide","Molecular Formula":"C18H21Cl2N3O4S","SMILES":"COC1=C(C=C(C=C1)S(=O)(=O)NC1=C(OC)C(Cl)=CC(Cl)=C1)N1CCNCC1","InChI":"InChI=1S/C18H21Cl2N3O4S/c1-26-17-4-3-13(11-16(17)23-7-5-21-6-8-23)28(24,25)22-15-10-12(19)9-14(20)18(15)27-2/h3-4,9-11,21-22H,5-8H2,1-2H3","InChIKey":"ATKZKAYWARYLBW-UHFFFAOYSA-N","Average Mass":446.34,"Monoisotopic Mass":445.06298}
{"CAS":"835876-32-9","Substance Name":"Platensimycin","IUPAC Name":"3-{3-[(1S,4aS,6S,7S,9S,9aR)-1,6-Dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanamido}-2,4-dihydroxybenzoic acid","Molecular Formula":"C24H27NO7","SMILES":"[H][C@@]12C[C@@H]3C[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)NC1=C(O)C(=CC=C1O)C(O)=O)[C@]24[H]","InChI":"InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1","InChIKey":"CSOMAHTTWTVBFL-OFBLZTNGSA-N","Average Mass":441.48,"Monoisotopic Mass":441.17875}
{"CAS":"161814-49-9","Substance Name":"Amprenavir","IUPAC Name":"(3S)-Oxolan-3-yl {(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate","Molecular Formula":"C25H35N3O6S","SMILES":"CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1","InChI":"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1","InChIKey":"YMARZQAQMVYCKC-OEMFJLHTSA-N","Average Mass":505.63,"Monoisotopic Mass":505.22466}
{"CAS":"6892-68-8","Substance Name":"2,3-Butanediol, 1,4-dimercapto-, (2R,3S)-rel-","IUPAC Name":"(2R,3S)-1,4-Bis(sulfanyl)butane-2,3-diol","Molecular Formula":"C4H10O2S2","SMILES":"O[C@@H](CS)[C@H](O)CS","InChI":"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+","InChIKey":"VHJLVAABSRFDPM-ZXZARUISSA-N","Average Mass":154.24,"Monoisotopic Mass":154.01222}
{"CAS":"457893-92-4","Substance Name":"BMS 470539","IUPAC Name":"N-[(2R)-1-(4-Butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methyl-L-histidinamide","Molecular Formula":"C32H41N5O4","SMILES":"CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](CC1=CC=C(OC)C=C1)NC(=O)[C@@H](N)CC1=CN=CN1C)C1=CC=CC=C1","InChI":"InChI=1S/C32H41N5O4/c1-4-8-29(38)32(24-9-6-5-7-10-24)15-17-37(18-16-32)31(40)28(19-23-11-13-26(41-3)14-12-23)35-30(39)27(33)20-25-21-34-22-36(25)2/h5-7,9-14,21-22,27-28H,4,8,15-20,33H2,1-3H3,(H,35,39)/t27-,28+/m0/s1","InChIKey":"GULVVTHHUIIMRL-WUFINQPMSA-N","Average Mass":559.711,"Monoisotopic Mass":559.31586}
{"CAS":"9001-02-9","Substance Name":"Carbohydrase"}
{"CAS":"643-20-9","Substance Name":"Pyrrolizidine","IUPAC Name":"Hexahydro-1H-pyrrolizine","Molecular Formula":"C7H13N","SMILES":"C1CC2CCCN2C1","InChI":"InChI=1S/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2","InChIKey":"ADRDEXBBJTUCND-UHFFFAOYSA-N","Average Mass":111.188,"Monoisotopic Mass":111.1048}
{"CAS":"357437-90-2","Substance Name":"Amlodipine mixture with Benazepril","IUPAC Name":"[(3S)-3-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid--3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyr\nidine-3,5-dicarboxylate (1/1)","Molecular Formula":"C44H53ClN4O10","SMILES":"CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC.CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O","InChI":"InChI=1S/C24H28N2O5.C20H25ClN2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);5-8,17,23H,4,9-11,22H2,1-3H3/t19-,20-;/m0./s1","InChIKey":"SRTZYSFUFGOMFR-FKLPMGAJSA-N","Average Mass":833.38,"Monoisotopic Mass":832.34502}
{"CAS":"87-31-0","Substance Name":"5,7-Dinitro-1,2,3-benzoxadiazole","IUPAC Name":"5,7-Dinitro-1,2,3-benzoxadiazole","Molecular Formula":"C6H2N4O5","SMILES":"[O-][N+](=O)C1=CC(=C2ON=NC2=C1)[N+]([O-])=O","InChI":"InChI=1S/C6H2N4O5/c11-9(12)3-1-4-6(15-8-7-4)5(2-3)10(13)14/h1-2H","InChIKey":"IFYCOVMLDMKOHK-UHFFFAOYSA-N","Average Mass":210.105,"Monoisotopic Mass":210.00252}
{"CAS":"35898-87-4","Substance Name":"Dilazep","IUPAC Name":"(1,4-Diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)","Molecular Formula":"C31H44N2O10","SMILES":"COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1","InChI":"InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3","InChIKey":"QVZCXCJXTMIDME-UHFFFAOYSA-N","Average Mass":604.697,"Monoisotopic Mass":604.2996}
{"CAS":"21056-52-0","Substance Name":"1-O-Benzoyl-beta-D-glucopyranose","IUPAC Name":"1-O-Benzoyl-beta-D-glucopyranose","Molecular Formula":"C13H16O7","SMILES":"[H][C@]1(CO)O[C@@]([H])(OC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1","InChIKey":"LVFCLUMIBMHAFL-HMUNZLOLSA-N","Average Mass":284.264,"Monoisotopic Mass":284.0896}
{"CAS":"463-51-4","Substance Name":"Ketene","IUPAC Name":"Ethenone","Molecular Formula":"C2H2O","SMILES":"C=C=O","InChI":"InChI=1S/C2H2O/c1-2-3/h1H2","InChIKey":"CCGKOQOJPYTBIH-UHFFFAOYSA-N","Average Mass":42.037,"Monoisotopic Mass":42.01056}
{"CAS":"27214-00-2","Substance Name":"Calcium glycerophosphate"}
{"CAS":"335161-24-5","Substance Name":"AM-2201","IUPAC Name":"[1-(5-Fluoropentyl)-1H-indol-3-yl](naphthalen-1-yl)methanone","Molecular Formula":"C24H22FNO","SMILES":"FCCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C24H22FNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2","InChIKey":"ALQFAGFPQCBPED-UHFFFAOYSA-N","Average Mass":359.444,"Monoisotopic Mass":359.16854}
{"CAS":"158649-79-7","Substance Name":"(2Z)-2-[[3-(2-Carboxyethyl)-5-[(Z)-(3-ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-pyrrole-3-propanoic acid","Molecular Formula":"C25H27N3O6","SMILES":"CC1=C(CCC(O)=O)\\C(NC1=O)=C\\C1=C(CCC(O)=O)C(C)=C(N1)\\C=C1/NC(=O)C(C)=C1C=C","InChI":"InChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/b19-10-,21-11-","InChIKey":"DXWHHYOVLWSVQD-SKVCMNEASA-N","Average Mass":465.506,"Monoisotopic Mass":465.18999}
{"CAS":"285571-64-4","Substance Name":"Barusiban","IUPAC Name":"(4S,7S,10S,16R)-N-[(2S)-5-Amino-1-hydroxypentan-2-yl]-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(butan-2-yl)-16-[(1H-indol-3-yl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaaza\ncycloicosane-4-carboxamide ","Molecular Formula":"C40H63N9O8S","SMILES":"CC[C@H](C)C1NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@H](C)CC)C(=O)N(C)[C@H](CO)CCCN","InChI":"InChI=1S/C40H63N9O8S/c1-6-23(3)34-38(55)46-31(20-32(42)51)36(53)45-29(40(57)49(5)26(22-50)11-10-16-41)14-17-58-18-15-33(52)44-30(19-25-21-43-28-13-9-8-12-27(25)28)37(54)47-35(24(4)7-2)39(56)48-34/h8-9,12-13,21,23-24,26,29-31,34-35,43,50H,6-7,10-11,14-20,22,41H2,1-5H3,(H2,42,51)(H,44,52)(H,45,53)(H,46,55)(H,47,54)(H,48,56)/t23-,24+,26+,29+,30-,31+,34+,35?/m1/s1","InChIKey":"UGNGRKKDUVKQDF-IOXXRBDSSA-N","Average Mass":830.06,"Monoisotopic Mass":829.45203}
{"CAS":"96389-68-3","Substance Name":"Crisnatol","IUPAC Name":"2-{[(Chrysen-6-yl)methyl]amino}-2-methylpropane-1,3-diol","Molecular Formula":"C23H23NO2","SMILES":"CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-17-12-22-18-7-3-2-6-16(18)10-11-21(22)20-9-5-4-8-19(17)20/h2-12,24-26H,13-15H2,1H3","InChIKey":"SBRXTSOCZITGQG-UHFFFAOYSA-N","Average Mass":345.442,"Monoisotopic Mass":345.17288}
{"CAS":"469-78-3","Substance Name":"Metheptazine","IUPAC Name":"Methyl 1,2-dimethyl-4-phenylazepane-4-carboxylate","Molecular Formula":"C16H23NO2","SMILES":"COC(=O)C1(CCCN(C)C(C)C1)C1=CC=CC=C1","InChI":"InChI=1/C16H23NO2/c1-13-12-16(15(18)19-3,10-7-11-17(13)2)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3","InChIKey":"RAAFYFKWMRWOIT-UHFFFAOYSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"23602-78-0","Substance Name":"Benfluorex","IUPAC Name":"2-({1-[3-(Trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate","Molecular Formula":"C19H20F3NO2","SMILES":"CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3","InChIKey":"CJAVTWRYCDNHSM-UHFFFAOYSA-N","Average Mass":351.369,"Monoisotopic Mass":351.14461}
{"CAS":"551-72-4","Substance Name":"L-chiro-Inositol"}
{"CAS":"12039-88-2","Substance Name":"Tungsten silicide (WSi2)"}
{"CAS":"8065-48-3","Substance Name":"Demeton"}
{"CAS":"7580-67-8","Substance Name":"Lithium hydride","IUPAC Name":"Lithium hydride","Molecular Formula":"HLi","SMILES":"[H-].[Li+]","InChI":"InChI=1S/Li.H/q+1;-1","InChIKey":"SRTHRWZAMDZJOS-UHFFFAOYSA-N","Average Mass":7.95,"Monoisotopic Mass":8.02383}
{"CAS":"12024-27-0","Substance Name":"Gallium telluride (Ga2Te3)","IUPAC Name":"Gallium telluride (2/3)","Molecular Formula":"Ga2Te3","SMILES":"[Ga+3].[Ga+3].[Te--].[Te--].[Te--]","InChI":"InChI=1S/2Ga.3Te/q2*+3;3*-2","InChIKey":"FKZNIVQDVVJYGC-UHFFFAOYSA-N","Average Mass":522.25,"Monoisotopic Mass":527.56982}
{"CAS":"7381-64-8","Substance Name":"18-Methyltestosterone","Molecular Formula":"C20H30O2","SMILES":"[H][C@@]12CC[C@H](O)[C@@]1(CC)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C20H30O2/c1-3-20-11-9-16-15(17(20)6-7-18(20)22)5-4-13-12-14(21)8-10-19(13,16)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18+,19+,20+/m1/s1","InChIKey":"VIDBKWVIQCRYHG-HLXURNFRSA-N","Average Mass":302.458,"Monoisotopic Mass":302.22458}
{"CAS":"68582-99-0","Substance Name":"Bacillus (bacterium genus)"}
{"CAS":"333963-40-9","Substance Name":"Amitiza","IUPAC Name":"(15R)-16,16-Difluoro-15-hydroxy-9-oxo-11alpha,12alpha-11,15-epoxyprostan-1-oic acid","Molecular Formula":"C20H32F2O5","SMILES":"[H][C@@]12CC(=O)[C@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC","InChI":"InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1","InChIKey":"WGFOBBZOWHGYQH-MXHNKVEKSA-N","Average Mass":390.468,"Monoisotopic Mass":390.22178}
{"CAS":"63947-67-1","Substance Name":"Apiorutin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranoside","Molecular Formula":"C32H38O20","SMILES":"[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)OC[C@](O)(CO)[C@H]1O","InChI":"InChI=1S/C32H38O20/c1-10-19(38)22(41)24(43)29(48-10)46-7-17-20(39)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,27+,28-,29+,30-,31-,32+/m0/s1","InChIKey":"UPVDFUGORYNXMW-VCKCKQTPSA-N","Average Mass":742.636,"Monoisotopic Mass":742.19564}
{"CAS":"111988-49-9","Substance Name":"Thiacloprid","IUPAC Name":"{(2Z)-3-[(6-Chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide","Molecular Formula":"C10H9ClN4S","SMILES":"ClC1=CC=C(CN2CCS\\C2=N/C#N)C=N1","InChI":"InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-","InChIKey":"HOKKPVIRMVDYPB-UVTDQMKNSA-N","Average Mass":252.72,"Monoisotopic Mass":252.02364}
{"CAS":"13977-65-6","Substance Name":"Monopotassium phosphite","IUPAC Name":"Potassium hydrogen phosphonate","Molecular Formula":"H2KO3P","SMILES":"[K+].[H]P(O)([O-])=O","InChI":"InChI=1S/K.H3O3P/c;1-4(2)3/h;4H,(H2,1,2,3)/q+1;/p-1","InChIKey":"TVZAODNOSCFHKT-UHFFFAOYSA-M","Average Mass":120.085,"Monoisotopic Mass":119.93786}
{"CAS":"22293-25-0","Substance Name":"n-Propyl azide","IUPAC Name":"1-Azidopropane","Molecular Formula":"C3H7N3","SMILES":"CCCN=[N+]=[N-]","InChI":"InChI=1S/C3H7N3/c1-2-3-5-6-4/h2-3H2,1H3","InChIKey":"TVPPZASKIXGUJQ-UHFFFAOYSA-N","Average Mass":85.11,"Monoisotopic Mass":85.064}
{"CAS":"10311-84-9","Substance Name":"Dialifor","IUPAC Name":"S-[2-Chloro-1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] O,O-diethyl phosphorodithioate","Molecular Formula":"C14H17ClNO4PS2","SMILES":"CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=C(C=CC=C2)C1=O","InChI":"InChI=1/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3","InChIKey":"MUMQYXACQUZOFP-UHFFFAOYSA-N","Average Mass":393.84,"Monoisotopic Mass":393.00252}
{"CAS":"1313-96-8","Substance Name":"Niobium oxide (Nb2O5)","IUPAC Name":"Niobium(5+) oxide (2/5)","Molecular Formula":"Nb2O5","SMILES":"[O--].[O--].[O--].[O--].[O--].[Nb+5].[Nb+5]","InChI":"InChI=1S/2Nb.5O/q2*+5;5*-2","InChIKey":"URLJKFSTXLNXLG-UHFFFAOYSA-N","Average Mass":265.808,"Monoisotopic Mass":265.78731}
{"CAS":"84633-29-4","Substance Name":"Eurycomanone","IUPAC Name":"1beta,11alpha,12alpha,14,15beta-Pentahydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione","Molecular Formula":"C20H24O9","SMILES":"[H][C@]12[C@@]3(O)OC[C@@]11[C@@]([H])(C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]24C)OC(=O)[C@H](O)[C@@]1(O)C(=C)[C@H]3O","InChI":"InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1","InChIKey":"UCUWZJWAQQRCOR-OKNZMGBLSA-N","Average Mass":408.403,"Monoisotopic Mass":408.14203}
{"CAS":"90-89-1","Substance Name":"Diethylcarbamazine","IUPAC Name":"N,N-Diethyl-4-methylpiperazine-1-carboxamide","Molecular Formula":"C10H21N3O","SMILES":"CCN(CC)C(=O)N1CCN(C)CC1","InChI":"InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3","InChIKey":"RCKMWOKWVGPNJF-UHFFFAOYSA-N","Average Mass":199.298,"Monoisotopic Mass":199.16846}
{"CAS":"7631-94-9","Substance Name":"Sodium dithionate","IUPAC Name":"Disodium dithionate","Molecular Formula":"Na2O6S2","SMILES":"[Na+].[Na+].[O-]S(=O)(=O)S([O-])(=O)=O","InChI":"InChI=1S/2Na.H2O6S2/c;;1-7(2,3)8(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2","InChIKey":"CSMWJXBSXGUPGY-UHFFFAOYSA-L","Average Mass":206.09,"Monoisotopic Mass":205.89317}
{"CAS":"86-98-6","Substance Name":"4,7-Dichloroquinoline","IUPAC Name":"4,7-Dichloroquinoline","Molecular Formula":"C9H5Cl2N","SMILES":"ClC1=CC=C2C(Cl)=CC=NC2=C1","InChI":"InChI=1S/C9H5Cl2N/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H","InChIKey":"HXEWMTXDBOQQKO-UHFFFAOYSA-N","Average Mass":198.05,"Monoisotopic Mass":196.97991}
{"CAS":"27279-43-2","Substance Name":"Aurotioprol","IUPAC Name":"Gold(1+) sodium 2-hydroxy-3-sulfidopropane-1-sulfonate (1/1/1)","Molecular Formula":"C3H6AuNaO4S2","SMILES":"[Na+].[Au+].OC(C[S-])CS([O-])(=O)=O","InChI":"InChI=1/C3H8O4S2.Au.Na/c4-3(1-8)2-9(5,6)7;;/h3-4,8H,1-2H2,(H,5,6,7);;/q;2*+1/p-2","InChIKey":"KBWWFTIQBJUOQR-UHFFFAOYSA-L","Average Mass":390.15,"Monoisotopic Mass":389.92709}
{"CAS":"1954-28-5","Substance Name":"2,2'-(2,5,8,11-Tetraoxa-1,12-dodecanediyl)bisoxirane","IUPAC Name":"2,2'-(2,5,8,11-Tetraoxadodecane-1,12-diyl)bis(oxirane)","Molecular Formula":"C12H22O6","SMILES":"C(COCCOCC1CO1)OCCOCC1CO1","InChI":"InChI=1/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2","InChIKey":"UMILHIMHKXVDGH-UHFFFAOYSA-N","Average Mass":262.302,"Monoisotopic Mass":262.14164}
{"CAS":"23806-36-2","Substance Name":"1-Azabicyclo[3.2.0]heptan-7-one","IUPAC Name":"1-Azabicyclo[3.2.0]heptan-7-one","Molecular Formula":"C6H9NO","SMILES":"O=C1CC2CCCN12","InChI":"InChI=1/C6H9NO/c8-6-4-5-2-1-3-7(5)6/h5H,1-4H2","InChIKey":"INAHHIFQCVEWPW-UHFFFAOYSA-N","Average Mass":111.144,"Monoisotopic Mass":111.06841}
{"CAS":"897-06-3","Substance Name":"Androsta-1,4-diene-3,17-dione","IUPAC Name":"Androsta-1,4-diene-3,17-dione","Molecular Formula":"C19H24O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","InChI":"InChI=1/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/s2","InChIKey":"LUJVUUWNAPIQQI-QAGGRKNESA-N","Average Mass":284.399,"Monoisotopic Mass":284.17763}
{"CAS":"6964-21-2","Substance Name":"3-Thiopheneacetic acid","IUPAC Name":"(Thiophen-3-yl)acetic acid","Molecular Formula":"C6H6O2S","SMILES":"OC(=O)CC1=CSC=C1","InChI":"InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)","InChIKey":"RCNOGGGBSSVMAS-UHFFFAOYSA-N","Average Mass":142.17,"Monoisotopic Mass":142.00885}
{"CAS":"7778-77-0","Substance Name":"Monobasic potassium phosphate","IUPAC Name":"Potassium dihydrogen phosphate","Molecular Formula":"H2KO4P","SMILES":"[K+].OP(O)([O-])=O","InChI":"InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1","InChIKey":"GNSKLFRGEWLPPA-UHFFFAOYSA-M","Average Mass":136.084,"Monoisotopic Mass":135.93278}
{"CAS":"12058-20-7","Substance Name":"Molybdenum telluride (MoTe2)","IUPAC Name":"Bis(tellurido)molybdenum","Molecular Formula":"MoTe2","SMILES":"[Te]=[Mo]=[Te]","InChI":"InChI=1S/Mo.2Te","InChIKey":"HITXEXPSQXNMAN-UHFFFAOYSA-N","Average Mass":351.15,"Monoisotopic Mass":357.71785}
{"CAS":"19467-62-0","Substance Name":"N-[5-(Butan-2-yl)-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methylergoline-8-carboximidic acid","IUPAC Name":"N-[(2R,5S,10aS,10bS)-5-(Butan-2-yl)-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methylergoline-8beta-carboximidic acid","Molecular Formula":"C32H43N5O5","SMILES":"[H]C(C)(CC)[C@]1([H])N2C(=O)[C@@](O[C@@]2(O)[C@]2([H])CCCN2C1=O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C","InChI":"InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22-,24-,25+,27+,31-,32+/m1/s1","InChIKey":"SBFXHXZNBNFPHV-CROXOCCCSA-N","Average Mass":577.726,"Monoisotopic Mass":577.32642}
{"CAS":"841-77-0","Substance Name":"Norcyclizine","IUPAC Name":"1-(Diphenylmethyl)piperazine","Molecular Formula":"C17H20N2","SMILES":"C1CN(CCN1)C(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2","InChIKey":"NWVNXDKZIQLBNM-UHFFFAOYSA-N","Average Mass":252.361,"Monoisotopic Mass":252.16265}
{"CAS":"38721-52-7","Substance Name":"Lithium hydridotris(2-methylpropyl)borate(1-)","IUPAC Name":"Lithium hydridotris(2-methylpropyl)borate(1-)","Molecular Formula":"C12H28BLi","SMILES":"[Li+].CC(C)C[BH-](CC(C)C)CC(C)C","InChI":"InChI=1S/C12H28B.Li/c1-10(2)7-13(8-11(3)4)9-12(5)6;/h10-13H,7-9H2,1-6H3;/q-1;+1","InChIKey":"YVCWICIWDWMHQO-UHFFFAOYSA-N","Average Mass":190.11,"Monoisotopic Mass":190.24441}
{"CAS":"34217-90-8","Substance Name":"21H-Biline-8,12-dipropanoic acid, 3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-, (2R,3R,4S,16S,17R,18R)-","IUPAC Name":"3-(2-{(Z)-[3-(2-Carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H\n-pyrrol-3-yl)propanoic acid","Molecular Formula":"C33H46N4O6","SMILES":"CC[C@H]1[C@H](CC2=C(C)C(CCC(O)=O)=C(N2)\\C=C2/N=C(C[C@@H]3NC(=O)[C@H](CC)[C@H]3C)C(C)=C2CCC(O)=O)NC(=O)[C@@H]1C","InChI":"InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1","InChIKey":"DEEUSUJLZQQESV-BQUSTMGCSA-N","Average Mass":594.753,"Monoisotopic Mass":594.34173}
{"CAS":"87-81-0","Substance Name":"D-Tagatose","IUPAC Name":"alpha-D-Tagatopyranose","Molecular Formula":"C6H12O6","SMILES":"OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O","InChI":"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1","InChIKey":"LKDRXBCSQODPBY-VANKVMQKSA-N","Average Mass":180.156,"Monoisotopic Mass":180.06339}
{"CAS":"1185-57-5","Substance Name":"1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium iron(3+) salt (1:?:?)"}
{"CAS":"464-06-2","Substance Name":"2,2,3-Trimethylbutane","IUPAC Name":"2,2,3-Trimethylbutane","Molecular Formula":"C7H16","SMILES":"CC(C)C(C)(C)C","InChI":"InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3","InChIKey":"ZISSAWUMDACLOM-UHFFFAOYSA-N","Average Mass":100.205,"Monoisotopic Mass":100.1252}
{"CAS":"13898-47-0","Substance Name":"Chlorous acid","IUPAC Name":"Chlorous acid","Molecular Formula":"ClHO2","SMILES":"O[Cl]=O","InChI":"InChI=1S/ClHO2/c2-1-3/h(H,2,3)","InChIKey":"QBWCMBCROVPCKQ-UHFFFAOYSA-N","Average Mass":68.46,"Monoisotopic Mass":67.96651}
{"CAS":"26577-85-5","Substance Name":"Petasin","Molecular Formula":"C20H28O3","SMILES":"C\\C=C(\\C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(C)[C@H]1C)C(C)=C","InChI":"InChI=1/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/s2","InChIKey":"ISTBXSFGFOYLTM-HGHBEFIINA-N","Average Mass":316.441,"Monoisotopic Mass":316.20385}
{"CAS":"2127-01-7","Substance Name":"Chlorexolone","IUPAC Name":"6-Chloro-2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-5-sulfonamide","Molecular Formula":"C14H17ClN2O3S","SMILES":"NS(=O)(=O)C1=CC2=C(CN(C3CCCCC3)C2=O)C=C1Cl","InChI":"InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)","InChIKey":"VPMWFZKOWULPGT-UHFFFAOYSA-N","Average Mass":328.81,"Monoisotopic Mass":328.06484}
{"CAS":"127625-29-0","Substance Name":"Fananserin","IUPAC Name":"2-{3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl}-1lambda~6~-naphtho[1,8-cd][1,2]thiazole-1,1(2H)-dione","Molecular Formula":"C23H24FN3O2S","SMILES":"FC1=CC=C(C=C1)N1CCN(CCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)CC1","InChI":"InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2","InChIKey":"VGIGHGMPMUCLIQ-UHFFFAOYSA-N","Average Mass":425.52,"Monoisotopic Mass":425.15733}
{"CAS":"802575-11-7","Substance Name":"2-Methylamino-1-(3,4-methylenedioxyphenyl)butan-1-one","Molecular Formula":"C12H15NO3","SMILES":"CCC(NC)C(=O)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3","InChIKey":"CGKQZIULZRXRRJ-UHFFFAOYSA-N","Average Mass":221.256,"Monoisotopic Mass":221.10519}
{"CAS":"143486-90-2","Substance Name":"Lurosetron mesylate","IUPAC Name":"Methanesulfonic acid--6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one (1/1)","Molecular Formula":"C18H21FN4O4S","SMILES":"CS(O)(=O)=O.CN1C2=C(C3=C1C(F)=CC=C3)C(=O)N(CC1=C(C)NC=N1)CC2","InChI":"InChI=1S/C17H17FN4O.CH4O3S/c1-10-13(20-9-19-10)8-22-7-6-14-15(17(22)23)11-4-3-5-12(18)16(11)21(14)2;1-5(2,3)4/h3-5,9H,6-8H2,1-2H3,(H,19,20);1H3,(H,2,3,4)","InChIKey":"BJKXXMOJBNLJJY-UHFFFAOYSA-N","Average Mass":408.45,"Monoisotopic Mass":408.12676}
{"CAS":"847553-89-3","Substance Name":"N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro[1,3]oxazolo[3,4-a]pyrazine-7(1H)-carboxamide","Molecular Formula":"C26H24FN3O3","SMILES":"FC1=CC=C(CNC(=O)N2CCN3C(C2)C(OC3=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1","InChI":"InChI=1/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)","InChIKey":"SFRQIPRTNYHJHP-UHFFFAOYNA-N","Average Mass":445.494,"Monoisotopic Mass":445.18017}
{"CAS":"23869-24-1","Substance Name":"Monoxerutin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside","Molecular Formula":"C29H34O17","SMILES":"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(OCCO)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1","InChIKey":"MBHXKZDTQCSVPM-BDAFLREQSA-N","Average Mass":654.574,"Monoisotopic Mass":654.1796}
{"CAS":"506-21-8","Substance Name":"Linolelaidic Acid","IUPAC Name":"(9E,12E)-Octadeca-9,12-dienoic acid","Molecular Formula":"C18H32O2","SMILES":"CCCCC\\C=C\\C\\C=C\\CCCCCCCC(O)=O","InChI":"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+","InChIKey":"OYHQOLUKZRVURQ-AVQMFFATSA-N","Average Mass":280.452,"Monoisotopic Mass":280.24023}
{"CAS":"101-83-7","Substance Name":"Dicyclohexylamine","IUPAC Name":"N-Cyclohexylcyclohexanamine","Molecular Formula":"C12H23N","SMILES":"C1CCC(CC1)NC1CCCCC1","InChI":"InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2","InChIKey":"XBPCUCUWBYBCDP-UHFFFAOYSA-N","Average Mass":181.323,"Monoisotopic Mass":181.18305}
{"CAS":"105051-87-4","Substance Name":"Minamestane","IUPAC Name":"4-Aminoandrosta-1,4,6-triene-3,17-dione","Molecular Formula":"C19H23NO2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=C(N)C(=O)C=C[C@]12C","InChI":"InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-13H,5-7,9,20H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1","InChIKey":"DAKHYLIFCYPHQW-KZQROQTASA-N","Average Mass":297.398,"Monoisotopic Mass":297.17288}
{"CAS":"317318-70-0","Substance Name":"GW501516","IUPAC Name":"{2-Methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid","Molecular Formula":"C21H18F3NO3S2","SMILES":"CC1=C(CSC2=CC=C(OCC(O)=O)C(C)=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)","InChIKey":"YDBLKRPLXZNVNB-UHFFFAOYSA-N","Average Mass":453.49,"Monoisotopic Mass":453.06802}
{"CAS":"44580-38-3","Substance Name":"Fluorocholine","IUPAC Name":"2-Fluoro-N,N,N-trimethylethan-1-aminium","Molecular Formula":"C5H13FN","SMILES":"C[N+](C)(C)CCF","InChI":"InChI=1S/C5H13FN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1","InChIKey":"WOAGQHQTBSCFJV-UHFFFAOYSA-N","Average Mass":106.164,"Monoisotopic Mass":106.10265}
{"CAS":"291-70-3","Substance Name":"Oxepin","IUPAC Name":"Oxepine","Molecular Formula":"C6H6O","SMILES":"O1C=CC=CC=C1","InChI":"InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H","InChIKey":"ATYBXHSAIOKLMG-UHFFFAOYSA-N","Average Mass":94.113,"Monoisotopic Mass":94.04187}
{"CAS":"106-99-0","Substance Name":"1,3-Butadiene","IUPAC Name":"Buta-1,3-diene","Molecular Formula":"C4H6","SMILES":"C=CC=C","InChI":"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2","InChIKey":"KAKZBPTYRLMSJV-UHFFFAOYSA-N","Average Mass":54.092,"Monoisotopic Mass":54.04695}
{"CAS":"17780-72-2","Substance Name":"Clorgyline","IUPAC Name":"N-[3-(2,4-Dichlorophenoxy)propyl]-N-methylprop-2-yn-1-amine","Molecular Formula":"C13H15Cl2NO","SMILES":"CN(CCCOC1=CC=C(Cl)C=C1Cl)CC#C","InChI":"InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3","InChIKey":"BTFHLQRNAMSNLC-UHFFFAOYSA-N","Average Mass":272.17,"Monoisotopic Mass":271.05307}
{"CAS":"33605-94-6","Substance Name":"Pirisudanol","IUPAC Name":"2-(Dimethylamino)ethyl [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl butanedioate","Molecular Formula":"C16H24N2O6","SMILES":"CN(C)CCOC(=O)CCC(=O)OCC1=CN=C(C)C(O)=C1CO","InChI":"InChI=1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3","InChIKey":"KTOAWCPDBUCJED-UHFFFAOYSA-N","Average Mass":340.376,"Monoisotopic Mass":340.16344}
{"CAS":"9002-13-5","Substance Name":"Urease"}
{"CAS":"140-65-8","Substance Name":"Pramocaine","IUPAC Name":"4-[3-(4-Butoxyphenoxy)propyl]morpholine","Molecular Formula":"C17H27NO3","SMILES":"CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1","InChI":"InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3","InChIKey":"DQKXQSGTHWVTAD-UHFFFAOYSA-N","Average Mass":293.407,"Monoisotopic Mass":293.19909}
{"CAS":"14762-74-4","Substance Name":"Carbon-13","IUPAC Name":"(~13~C)Methane","Molecular Formula":"[13C]H4","SMILES":"[13CH4]","InChI":"InChI=1S/CH4/h1H4/i1+1","InChIKey":"VNWKTOKETHGBQD-OUBTZVSYSA-N","Average Mass":17.035,"Monoisotopic Mass":17.03466}
{"CAS":"231299-82-4","Substance Name":"Methylnaphthidate","Molecular Formula":"C18H21NO2","SMILES":"[H][C@@]1(CCCCN1)[C@H](C(=O)OC)C1=CC2=CC=CC=C2C=C1","InChI":"InChI=1/C18H21NO2/c1-21-18(20)17(16-8-4-5-11-19-16)15-10-9-13-6-2-3-7-14(13)12-15/h2-3,6-7,9-10,12,16-17,19H,4-5,8,11H2,1H3/t16-,17-/s2","InChIKey":"DNRNSIJBSCBESJ-RXQGYGPJNA-N","Average Mass":283.371,"Monoisotopic Mass":283.15723}
{"CAS":"1100598-32-0","Substance Name":"Tepotinib","IUPAC Name":"3-{1-[(3-{5-[(1-Methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile","Molecular Formula":"C29H28N6O2","SMILES":"CN1CCC(COC2=CN=C(N=C2)C2=CC=CC(CN3N=C(C=CC3=O)C3=CC=CC(=C3)C#N)=C2)CC1","InChI":"InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3","InChIKey":"AHYMHWXQRWRBKT-UHFFFAOYSA-N","Average Mass":492.583,"Monoisotopic Mass":492.22737}
{"CAS":"17735-94-3","Substance Name":"13-Eicosenoic acid","IUPAC Name":"(13Z)-Icos-13-enoic acid","Molecular Formula":"C20H38O2","SMILES":"CCCCCC\\C=C/CCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7-","InChIKey":"URXZXNYJPAJJOQ-FPLPWBNLSA-N","Average Mass":310.522,"Monoisotopic Mass":310.28718}
{"CAS":"14461-91-7","Substance Name":"2-(Cyclopropylamino)-5-phenyl-1,3-oxazol-4(5H)-one","IUPAC Name":"2-(Cyclopropylamino)-5-phenyl-1,3-oxazol-4(5H)-one","Molecular Formula":"C12H12N2O2","SMILES":"O=C1N=C(NC2CC2)OC1C1=CC=CC=C1","InChI":"InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)","InChIKey":"DNRKTAYPGADPGW-UHFFFAOYSA-N","Average Mass":216.24,"Monoisotopic Mass":216.08988}
{"CAS":"77-26-9","Substance Name":"5-(2-Methylpropyl)-5-(2-propen-1-l)-2,4,6(1H,3H,5H)-pyrimidinetrione","IUPAC Name":"5-(2-Methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione","Molecular Formula":"C11H16N2O3","SMILES":"CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)","InChIKey":"UZVHFVZFNXBMQJ-UHFFFAOYSA-N","Average Mass":224.26,"Monoisotopic Mass":224.11609}
{"CAS":"109351-36-2","Substance Name":"(6beta,7beta,9alpha,13alpha)-8,14-Didehydro-3,8-dimethoxymorphinan-4,6,7-triol","IUPAC Name":"3,8-Dimethoxy-9alpha,13alpha-8,14-didehydromorphinan-4,6beta,7beta-triol","Molecular Formula":"C18H23NO5","SMILES":"COC1=CC=C2C[C@@H]3NCC[C@]4(C[C@H](O)[C@H](O)C(OC)=C34)C2=C1O","InChI":"InChI=1S/C18H23NO5/c1-23-12-4-3-9-7-10-14-17(24-2)15(21)11(20)8-18(14,5-6-19-10)13(9)16(12)22/h3-4,10-11,15,19-22H,5-8H2,1-2H3/t10-,11-,15-,18-/m0/s1","InChIKey":"MFKPWBJXKCSPGK-KNORBDTNSA-N","Average Mass":333.384,"Monoisotopic Mass":333.15762}
{"CAS":"1398-61-4","Substance Name":"Chitin"}
{"CAS":"459789-99-2","Substance Name":"Obeticholic acid","IUPAC Name":"6alpha-Ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid","Molecular Formula":"C26H44O4","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O","InChI":"InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1","InChIKey":"ZXERDUOLZKYMJM-ZWECCWDJSA-N","Average Mass":420.634,"Monoisotopic Mass":420.32396}
{"CAS":"17088-37-8","Substance Name":"Triacetonetriperoxide","IUPAC Name":"3,3,6,6,9,9-Hexamethyl-1,2,4,5,7,8-hexoxonane","Molecular Formula":"C9H18O6","SMILES":"CC1(C)OOC(C)(C)OOC(C)(C)OO1","InChI":"InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3","InChIKey":"ZTLXICJMNFREPA-UHFFFAOYSA-N","Average Mass":222.237,"Monoisotopic Mass":222.11034}
{"CAS":"129186-29-4","Substance Name":"Gidazepam","IUPAC Name":"2-(7-Bromo-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)acetohydrazide","Molecular Formula":"C17H15BrN4O2","SMILES":"NNC(=O)CN1C2=C(C=C(Br)C=C2)C(=NCC1=O)C1=CC=CC=C1","InChI":"InChI=1S/C17H15BrN4O2/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-9-16(24)22(14)10-15(23)21-19/h1-8H,9-10,19H2,(H,21,23)","InChIKey":"XLGCMZLSEXRBSG-UHFFFAOYSA-N","Average Mass":387.237,"Monoisotopic Mass":386.03784}
{"CAS":"174844-42-9","Substance Name":"2-Deoxy-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-beta-D-Glucopyranose","IUPAC Name":"2-Deoxy-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-beta-D-glucopyranose","Molecular Formula":"C12H14N4O8","SMILES":"OC[C@H]1O[C@@H](O)[C@H](NC2=CC=C(C3=NON=C23)[N+]([O-])=O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C12H14N4O8/c17-3-6-10(18)11(19)9(12(20)23-6)13-4-1-2-5(16(21)22)8-7(4)14-24-15-8/h1-2,6,9-13,17-20H,3H2/t6-,9-,10-,11-,12-/m1/s1","InChIKey":"GVEBOQDOPLERMC-NJOIIQIHSA-N","Average Mass":342.264,"Monoisotopic Mass":342.08116}
{"CAS":"783241-66-7","Substance Name":"1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-propanone","Molecular Formula":"C14H17NO3","SMILES":"CC(N1CCCC1)C(=O)C1=CC2=C(OCO2)C=C1","InChI":"InChI=1/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3","InChIKey":"NIYQOTCYXGXMPI-UHFFFAOYNA-N","Average Mass":247.294,"Monoisotopic Mass":247.12084}
{"CAS":"20045-06-1","Substance Name":"Picralinal","Molecular Formula":"C21H22N2O4","SMILES":"[H][C@@]12C[C@@]34C5=C(N[C@]3(O1)[C@]1([H])C[C@@]([H])(\\C(CN21)=C/C)C4(C=O)C(=O)OC)C=CC=C5","InChI":"InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3-/t14-,16-,17-,19?,20-,21-/m0/s1","InChIKey":"RHBAENOZUZWALZ-SRTHRBEQSA-N","Average Mass":366.417,"Monoisotopic Mass":366.15796}
{"CAS":"92-84-2","Substance Name":"Phenothiazine","IUPAC Name":"10H-Phenothiazine","Molecular Formula":"C12H9NS","SMILES":"N1C2=CC=CC=C2SC2=C1C=CC=C2","InChI":"InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H","InChIKey":"WJFKNYWRSNBZNX-UHFFFAOYSA-N","Average Mass":199.27,"Monoisotopic Mass":199.04557}
{"CAS":"308082-33-9","Substance Name":"Diacylglycerol oil"}
{"CAS":"1778-02-5","Substance Name":"3beta-Acetoxy-5-pregnene-20-one","IUPAC Name":"20-Oxopregn-5-en-3beta-yl acetate","Molecular Formula":"C23H34O3","SMILES":"CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(C)=O)[C@@H]3CC=C2C1","InChI":"InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1","InChIKey":"CRRKVZVYZQXICQ-RJJCNJEVSA-N","Average Mass":358.522,"Monoisotopic Mass":358.25079}
{"CAS":"34241-39-9","Substance Name":"trans-Azo-2-cyanoisopropane","IUPAC Name":"2,2'-[(E)-Diazenediyl]bis(2-methylpropanenitrile)","Molecular Formula":"C8H12N4","SMILES":"CC(C)(\\N=N\\C(C)(C)C#N)C#N","InChI":"InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3/b12-11+","InChIKey":"OZAIFHULBGXAKX-VAWYXSNFSA-N","Average Mass":164.212,"Monoisotopic Mass":164.1062}
{"CAS":"50-70-4","Substance Name":"D-Glucitol","IUPAC Name":"D-Glucitol","Molecular Formula":"C6H14O6","SMILES":"OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI":"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1","InChIKey":"FBPFZTCFMRRESA-JGWLITMVSA-N","Average Mass":182.172,"Monoisotopic Mass":182.07904}
{"CAS":"88321-09-9","Substance Name":"Aloxistatin","IUPAC Name":"Ethyl (2S,3S)-3-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}carbamoyl)oxirane-2-carboxylate","Molecular Formula":"C17H30N2O5","SMILES":"CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C","InChI":"InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1","InChIKey":"SRVFFFJZQVENJC-IHRRRGAJSA-N","Average Mass":342.436,"Monoisotopic Mass":342.21547}
{"CAS":"914458-22-3","Substance Name":"JWH-370","IUPAC Name":"[5-(2-Methylphenyl)-1-pentyl-1H-pyrrol-3-yl](naphthalen-1-yl)methanone","Molecular Formula":"C27H27NO","SMILES":"CCCCCN1C=C(C=C1C1=CC=CC=C1C)C(=O)C1=CC=CC2=CC=CC=C12","InChI":"InChI=1S/C27H27NO/c1-3-4-9-17-28-19-22(18-26(28)23-14-7-5-11-20(23)2)27(29)25-16-10-13-21-12-6-8-15-24(21)25/h5-8,10-16,18-19H,3-4,9,17H2,1-2H3","InChIKey":"HZMLAMXVETUEJZ-UHFFFAOYSA-N","Average Mass":381.519,"Monoisotopic Mass":381.20926}
{"CAS":"101-77-9","Substance Name":"4,4'-Diaminobiphenyl methane","IUPAC Name":"4,4'-Methylenedianiline","Molecular Formula":"C13H14N2","SMILES":"NC1=CC=C(CC2=CC=C(N)C=C2)C=C1","InChI":"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2","InChIKey":"YBRVSVVVWCFQMG-UHFFFAOYSA-N","Average Mass":198.269,"Monoisotopic Mass":198.1157}
{"CAS":"625-81-0","Substance Name":"Diisopropylzinc","IUPAC Name":"Zinc dipropan-2-ide","Molecular Formula":"C6H14Zn","SMILES":"[Zn++].C[CH-]C.C[CH-]C","InChI":"InChI=1S/2C3H7.Zn/c2*1-3-2;/h2*3H,1-2H3;/q2*-1;+2","InChIKey":"FRLYMSHUDNORBC-UHFFFAOYSA-N","Average Mass":151.56,"Monoisotopic Mass":150.03869}
{"CAS":"NOCAS_1032105","Substance Name":"Eoxin A4","Molecular Formula":"C20H30O3","SMILES":"CCCCC[C@@H]1O[C@H]1\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1","InChIKey":"URDQSJSEGRMOIT-FDMWOPBLSA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"70435-08-4","Substance Name":"cis-5-(1,1-dimethylnonyl)-2-(3-hydroxycyclohexyl)-phenol","IUPAC Name":"2-[(1S,3R)-3-Hydroxycyclohexyl]-5-(2-methyldecan-2-yl)phenol","Molecular Formula":"C23H38O2","SMILES":"[H][C@@]1(CCC[C@@H](O)C1)C1=CC=C(C=C1O)C(C)(C)CCCCCCCC","InChI":"InChI=1S/C23H38O2/c1-4-5-6-7-8-9-15-23(2,3)19-13-14-21(22(25)17-19)18-11-10-12-20(24)16-18/h13-14,17-18,20,24-25H,4-12,15-16H2,1-3H3/t18-,20+/m0/s1","InChIKey":"BIGNODGYJZJTBM-AZUAARDMSA-N","Average Mass":346.555,"Monoisotopic Mass":346.28718}
{"CAS":"NOCAS_1027528","Substance Name":"Cyclic diguanylic acid","Molecular Formula":"C20H24N10O14P2","SMILES":"[H][C@@]12COP(O)(=O)O[C@@]3([H])[C@@H](O)[C@@]([H])(O[C@]3([H])COP(O)(=O)O[C@@]1([H])[C@@H](O)[C@@]([H])(O2)N1C=NC2=C1N=C(N)NC2=O)N1C=NC2=C1N=C(N)NC2=O","InChI":"InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1","InChIKey":"PKFDLKSEZWEFGL-MHARETSRSA-N","Average Mass":690.416,"Monoisotopic Mass":690.09487}
{"CAS":"64-02-8","Substance Name":"Ethylenediaminetetraacetic acid tetrasodium salt","IUPAC Name":"Tetrasodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate","Molecular Formula":"C10H12N2Na4O8","SMILES":"[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O","InChI":"InChI=1S/C10H16N2O8.4Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;4*+1/p-4","InChIKey":"UEUXEKPTXMALOB-UHFFFAOYSA-J","Average Mass":380.171,"Monoisotopic Mass":380.01844}
{"CAS":"474-58-8","Substance Name":"Daucosterol","Molecular Formula":"C35H60O6","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC[C@@H](CC)C(C)C","InChI":"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1","InChIKey":"NPJICTMALKLTFW-OFUAXYCQSA-N","Average Mass":576.859,"Monoisotopic Mass":576.43899}
{"CAS":"470-38-2","Substance Name":"Capsorubin","IUPAC Name":"(3S,3'S,5R,5'R)-3,3'-Dihydroxy-kappa,kappa-carotene-6,6'-dione","Molecular Formula":"C40H56O4","SMILES":"C\\C(\\C=C\\C=C(/C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C","InChI":"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1","InChIKey":"GVOIABOMXKDDGU-YUURSNASSA-N","Average Mass":600.884,"Monoisotopic Mass":600.41786}
{"CAS":"290296-68-3","Substance Name":"Befetupitant","IUPAC Name":"2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(morpholin-4-yl)pyridin-3-yl]propanamide","Molecular Formula":"C29H29F6N3O2","SMILES":"CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCOCC1","InChI":"InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3","InChIKey":"ZGNPLCMMVKCTHM-UHFFFAOYSA-N","Average Mass":565.56,"Monoisotopic Mass":565.2164}
{"CAS":"97-53-0","Substance Name":"Eugenol","IUPAC Name":"2-Methoxy-4-(prop-2-en-1-yl)phenol","Molecular Formula":"C10H12O2","SMILES":"COC1=C(O)C=CC(CC=C)=C1","InChI":"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3","InChIKey":"RRAFCDWBNXTKKO-UHFFFAOYSA-N","Average Mass":164.204,"Monoisotopic Mass":164.08373}
{"CAS":"NOCAS_1045149","Substance Name":"Chlorographene"}
{"CAS":"553-12-8","Substance Name":"Protoporphyrin","IUPAC Name":"3,3'-(7,12-Diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid","Molecular Formula":"C34H34N4O4","SMILES":"CC1=C2NC(\\C=C3/N=C(/C=C4\\N\\C(=C/C5=N/C(=C\\2)/C(C=C)=C5C)C(C=C)=C4C)C(C)=C3CCC(O)=O)=C1CCC(O)=O","InChI":"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-","InChIKey":"KSFOVUSSGSKXFI-UJJXFSCMSA-N","Average Mass":562.67,"Monoisotopic Mass":562.25801}
{"CAS":"28540-82-1","Substance Name":"Tentoxin","IUPAC Name":"(3S,6S,12Z)-12-Benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone","Molecular Formula":"C22H30N4O4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)\\C(=C\\C2=CC=CC=C2)N(C)C1=O","InChI":"InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1","InChIKey":"SIIRBDOFKDACOK-LFXZBHHUSA-N","Average Mass":414.506,"Monoisotopic Mass":414.2267}
{"CAS":"107-96-0","Substance Name":"3-Mercaptopropanoic acid","IUPAC Name":"3-Sulfanylpropanoic acid","Molecular Formula":"C3H6O2S","SMILES":"OC(=O)CCS","InChI":"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","InChIKey":"DKIDEFUBRARXTE-UHFFFAOYSA-N","Average Mass":106.14,"Monoisotopic Mass":106.00885}
{"CAS":"76-84-6","Substance Name":"Benzenemethanol, .alpha.,.alpha.-diphenyl-","IUPAC Name":"Triphenylmethanol","Molecular Formula":"C19H16O","SMILES":"OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H","InChIKey":"LZTRCELOJRDYMQ-UHFFFAOYSA-N","Average Mass":260.336,"Monoisotopic Mass":260.12011}
{"CAS":"553-90-2","Substance Name":"Ethanedioic acid, dimethyl ester","IUPAC Name":"Dimethyl ethanedioate","Molecular Formula":"C4H6O4","SMILES":"COC(=O)C(=O)OC","InChI":"InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3","InChIKey":"LOMVENUNSWAXEN-UHFFFAOYSA-N","Average Mass":118.088,"Monoisotopic Mass":118.02661}
{"CAS":"125-70-2","Substance Name":"Levomethorphan","IUPAC Name":"3-Methoxy-17-methylmorphinan","Molecular Formula":"C18H25NO","SMILES":"COC1=CC=C2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3C)C2=C1","InChI":"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1","InChIKey":"MKXZASYAUGDDCJ-CGTJXYLNSA-N","Average Mass":271.404,"Monoisotopic Mass":271.19361}
{"CAS":"64-69-7","Substance Name":"Iodoacetic acid","IUPAC Name":"Iodoacetic acid","Molecular Formula":"C2H3IO2","SMILES":"OC(=O)CI","InChI":"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)","InChIKey":"JDNTWHVOXJZDSN-UHFFFAOYSA-N","Average Mass":185.948,"Monoisotopic Mass":185.91777}
{"CAS":"41767-29-7","Substance Name":"Fluocortin butyl","IUPAC Name":"Butyl 6alpha-fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-oate","Molecular Formula":"C26H35FO5","SMILES":"CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C","InChI":"InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1","InChIKey":"XWTIDFOGTCVGQB-FHIVUSPVSA-N","Average Mass":446.559,"Monoisotopic Mass":446.24685}
{"CAS":"17642-30-7","Substance Name":"Novichok C01-A042","Molecular Formula":"C4H5F4N2O5P","SMILES":"CCOP(F)(=O)O\\N=C(/F)C(F)(F)[N+]([O-])=O","InChI":"InChI=1/C4H5F4N2O5P/c1-2-14-16(8,13)15-9-3(5)4(6,7)10(11)12/h2H2,1H3/b9-3-","InChIKey":"WQEHDIIEGLMDOX-OQFOIZHKSA-N","Average Mass":268.06,"Monoisotopic Mass":267.98722}
{"CAS":"106861-44-3","Substance Name":"Mivacurium chloride","IUPAC Name":"(1R,1'R)-2,2'-{[(4E)-1,8-Dioxooct-4-ene-1,8-diyl]bis(oxypropane-3,1-diyl)}bis{6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium} dichloride","Molecular Formula":"C58H80Cl2N2O14","SMILES":"[Cl-].[Cl-].COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C(OC)=C1)[N+](C)(CCCOC(=O)CC\\C=C\\CCC(=O)OCCC[N+]1(C)CCC3=CC(OC)=C(OC)C=C3[C@H]1CC1=CC(OC)=C(OC)C(OC)=C1)CC2","InChI":"InChI=1S/C58H80N2O14.2ClH/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10;;/h13-14,31-38,45-46H,15-30H2,1-12H3;2*1H/q+2;;/p-2/b14-13+;;/t45-,46-,59?,60?;;/m1../s1","InChIKey":"WMSYWJSZGVOIJW-ONUALHDOSA-L","Average Mass":1100.18,"Monoisotopic Mass":1098.49866}
{"CAS":"500-64-1","Substance Name":"Kavain","IUPAC Name":"(6R)-4-Methoxy-6-[(E)-2-phenylethenyl]-5,6-dihydro-2H-pyran-2-one","Molecular Formula":"C14H14O3","SMILES":"COC1=CC(=O)O[C@H](C1)\\C=C\\C1=CC=CC=C1","InChI":"InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1","InChIKey":"XEAQIWGXBXCYFX-GUOLPTJISA-N","Average Mass":230.263,"Monoisotopic Mass":230.09429}
{"CAS":"497-48-3","Substance Name":"Nigerose","IUPAC Name":"3-O-alpha-D-Glucopyranosyl-D-glucopyranose","Molecular Formula":"C12H22O11","SMILES":"OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1","InChIKey":"QIGJYVCQYDKYDW-NSYYTRPSSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"125903-69-7","Substance Name":"2,5-Dimethoxy-4-fluoroamphetamine","IUPAC Name":"1-(4-Fluoro-2,5-dimethoxyphenyl)propan-2-amine","Molecular Formula":"C11H16FNO2","SMILES":"COC1=CC(F)=C(OC)C=C1CC(C)N","InChI":"InChI=1/C11H16FNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3","InChIKey":"NRANUECGGQVXOT-UHFFFAOYSA-N","Average Mass":213.252,"Monoisotopic Mass":213.11651}
{"CAS":"55-65-2","Substance Name":"Guanethidine","IUPAC Name":"N-[2-(Azocan-1-yl)ethyl]guanidine","Molecular Formula":"C10H22N4","SMILES":"NC(=N)NCCN1CCCCCCC1","InChI":"InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)","InChIKey":"ACGDKVXYNVEAGU-UHFFFAOYSA-N","Average Mass":198.314,"Monoisotopic Mass":198.18445}
{"CAS":"1224431-15-5","Substance Name":"3-Fluoro-5-[(6-methyl-2-pyridinyl)ethynyl]benzonitrile","Molecular Formula":"C15H9FN2","SMILES":"CC1=CC=CC(=N1)C#CC1=CC(=CC(F)=C1)C#N","InChI":"InChI=1S/C15H9FN2/c1-11-3-2-4-15(18-11)6-5-12-7-13(10-17)9-14(16)8-12/h2-4,7-9H,1H3","InChIKey":"ZGEXQIMQZVRTDZ-UHFFFAOYSA-N","Average Mass":236.249,"Monoisotopic Mass":236.07498}
{"CAS":"107263-95-6","Substance Name":"1-Fluoropyridinium triflate","IUPAC Name":"1-Fluoropyridin-1-ium trifluoromethanesulfonate","Molecular Formula":"C6H5F4NO3S","SMILES":"F[N+]1=CC=CC=C1.[O-]S(=O)(=O)C(F)(F)F","InChI":"InChI=1S/C5H5FN.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1","InChIKey":"JFZMMCYRTJBQQI-UHFFFAOYSA-M","Average Mass":247.16,"Monoisotopic Mass":246.99263}
{"CAS":"27890-67-1","Substance Name":"o-Quinonemethide","Molecular Formula":"C7H6O","SMILES":"C=C1C=CC=CC1=O","InChI":"InChI=1S/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2","InChIKey":"NSDWWGAIPUNJAX-UHFFFAOYSA-N","Average Mass":106.124,"Monoisotopic Mass":106.04187}
{"CAS":"87-82-1","Substance Name":"Hexabromobenzene","IUPAC Name":"Hexabromobenzene","Molecular Formula":"C6Br6","SMILES":"BrC1=C(Br)C(Br)=C(Br)C(Br)=C1Br","InChI":"InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9","InChIKey":"CAYGQBVSOZLICD-UHFFFAOYSA-N","Average Mass":551.49,"Monoisotopic Mass":545.51003}
{"CAS":"12007-99-7","Substance Name":"Calcium boride","Molecular Formula":"B6Ca","SMILES":"B#[Ca](#B)(#B)(#B)(#B)#B","InChI":"InChI=1S/6B.Ca","InChIKey":"BSDWAMVPMLSKQM-UHFFFAOYSA-N","Average Mass":104.94,"Monoisotopic Mass":106.01842}
{"CAS":"2506-10-7","Substance Name":"1,2,3,4-Tetrahydroharmane","Molecular Formula":"C12H14N2","SMILES":"CC1NCCC2=C1NC1=C2C=CC=C1","InChI":"InChI=1/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3","InChIKey":"LPIJOZBIVDCQTE-UHFFFAOYSA-N","Average Mass":186.258,"Monoisotopic Mass":186.1157}
{"CAS":"9005-64-5","Substance Name":"Polysorbate 20"}
{"CAS":"1291-32-3","Substance Name":"Zirconocene dichloride","IUPAC Name":"Dichlorido(cyclopenta-1,3-dien-1-yl)(cyclopenta-2,4-dien-1-yl)zirconium","Molecular Formula":"C10H10Cl2Zr","SMILES":"Cl[Zr](Cl)(C1C=CC=C1)C1=CC=CC1","InChI":"InChI=1S/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h1-3H,4H2;1-5H;2*1H;/q;;;;+2/p-2","InChIKey":"LMKLOQOWEOYSSR-UHFFFAOYSA-L","Average Mass":292.31,"Monoisotopic Mass":289.92066}
{"CAS":"3485-14-1","Substance Name":"Cyclacillin","IUPAC Name":"(2S,5R,6R)-6-[(1-Aminocyclohexane-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C15H23N3O4S","SMILES":"CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(O)=O","InChI":"InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1","InChIKey":"HGBLNBBNRORJKI-WCABBAIRSA-N","Average Mass":341.43,"Monoisotopic Mass":341.14093}
{"CAS":"732-26-3","Substance Name":"2,4,6-Tris(tert-butyl)phenol","IUPAC Name":"2,4,6-Tri-tert-butylphenol","Molecular Formula":"C18H30O","SMILES":"CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C","InChI":"InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3","InChIKey":"PFEFOYRSMXVNEL-UHFFFAOYSA-N","Average Mass":262.437,"Monoisotopic Mass":262.22967}
{"CAS":"287-24-1","Substance Name":"Azete","IUPAC Name":"Azete","Molecular Formula":"C3H3N","SMILES":"C1=CN=C1","InChI":"InChI=1S/C3H3N/c1-2-4-3-1/h1-3H","InChIKey":"LKSPYOVNNMPMIZ-UHFFFAOYSA-N","Average Mass":53.064,"Monoisotopic Mass":53.02655}
{"CAS":"15421-88-2","Substance Name":"2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate","IUPAC Name":"2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate","Molecular Formula":"C17H25NO3S","SMILES":"CCN(CC)CCOC(=O)C(O)(C1CCC=C1)C1=CC=CS1","InChI":"InChI=1/C17H25NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h5,7-8,10,13-14,20H,3-4,6,9,11-12H2,1-2H3","InChIKey":"HBARBPQISBWYCG-UHFFFAOYSA-N","Average Mass":323.45,"Monoisotopic Mass":323.15551}
{"CAS":"61080-23-7","Substance Name":"(2S,6aS,11aS)-2-Isopropenyl-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol","IUPAC Name":"(2S,6aS,11aS)-2-(Prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g][1]benzopyran-6a,9(11aH)-diol","Molecular Formula":"C20H18O5","SMILES":"[H][C@@]12OC3=CC(O)=CC=C3[C@]1(O)COC1=CC3=C(C[C@H](O3)C(C)=C)C=C21","InChI":"InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1","InChIKey":"MIYTVBARXCVVHZ-RYGJVYDSSA-N","Average Mass":338.359,"Monoisotopic Mass":338.11542}
{"CAS":"88389-71-3","Substance Name":"Verrucosidin","Molecular Formula":"C24H32O6","SMILES":"[H][C@@]12O[C@]1(C)[C@@H](C)O[C@@]2(C)\\C=C(/C)\\C=C(/C)[C@@H]1O[C@@]1(C)C1=C(C)C(OC)=C(C)C(=O)O1","InChI":"InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3/b12-11+,13-10+/t16-,18+,21+,22+,23-,24-/m1/s1","InChIKey":"JSVLNARHSWZARV-FOOXNAEUSA-N","Average Mass":416.514,"Monoisotopic Mass":416.21989}
{"CAS":"7365-82-4","Substance Name":"Ethanesulfonic acid, 2-[(2-amino-2-oxoethyl)amino]-","IUPAC Name":"2-[(2-Amino-2-oxoethyl)amino]ethane-1-sulfonic acid","Molecular Formula":"C4H10N2O4S","SMILES":"NC(=O)CNCCS(O)(=O)=O","InChI":"InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)","InChIKey":"DBXNUXBLKRLWFA-UHFFFAOYSA-N","Average Mass":182.19,"Monoisotopic Mass":182.03613}
{"CAS":"1779-49-3","Substance Name":"Phosphonium, methyltriphenyl-, bromide (1:1)","IUPAC Name":"Methyl(triphenyl)phosphanium bromide","Molecular Formula":"C19H18BrP","SMILES":"[Br-].C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C19H18P.BrH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1","InChIKey":"LSEFCHWGJNHZNT-UHFFFAOYSA-M","Average Mass":357.231,"Monoisotopic Mass":356.03295}
{"CAS":"93-76-5","Substance Name":"2,4,5-Trichlorophenoxyacetic acid","IUPAC Name":"(2,4,5-Trichlorophenoxy)acetic acid","Molecular Formula":"C8H5Cl3O3","SMILES":"OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1","InChI":"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)","InChIKey":"SMYMJHWAQXWPDB-UHFFFAOYSA-N","Average Mass":255.48,"Monoisotopic Mass":253.93043}
{"CAS":"1303-96-4","Substance Name":"Borax (B4Na2O7.10H2O)"}
{"CAS":"807342-16-1","Substance Name":"2-({[(3R,4S)-4-(4-Chlorophenyl)-1-methyl-3-piperidinyl]methyl}sulfanyl)-N-isopropylacetamide","Molecular Formula":"C18H27ClN2OS","SMILES":"[H][C@]1(CSCC(=O)NC(C)C)CN(C)CC[C@]1([H])C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)/t15-,17-/m1/s1","InChIKey":"GPNABXAHBDYHFE-NVXWUHKLSA-N","Average Mass":354.94,"Monoisotopic Mass":354.15326}
{"CAS":"91770-65-9","Substance Name":"Shorea stenoptera, ext."}
{"CAS":"7440-43-9","Substance Name":"Cadmium","Molecular Formula":"Cd","SMILES":"[Cd]","InChI":"InChI=1S/Cd","InChIKey":"BDOSMKKIYDKNTQ-UHFFFAOYSA-N","Average Mass":112.414,"Monoisotopic Mass":113.90336}
{"CAS":"83-89-6","Substance Name":"Atabrine","IUPAC Name":"N~4~-(6-Chloro-2-methoxyacridin-9-yl)-N~1~,N~1~-diethylpentane-1,4-diamine","Molecular Formula":"C23H30ClN3O","SMILES":"CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=CC(Cl)=CC=C12","InChI":"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)","InChIKey":"GPKJTRJOBQGKQK-UHFFFAOYSA-N","Average Mass":399.96,"Monoisotopic Mass":399.20774}
{"CAS":"82-86-0","Substance Name":"Acenaphthenequinone","IUPAC Name":"Acenaphthylene-1,2-dione","Molecular Formula":"C12H6O2","SMILES":"O=C1C(=O)C2=CC=CC3=C2C1=CC=C3","InChI":"InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H","InChIKey":"AFPRJLBZLPBTPZ-UHFFFAOYSA-N","Average Mass":182.178,"Monoisotopic Mass":182.03678}
{"CAS":"NOCAS_1045498","Substance Name":"Geranylfarnesyl pyrophosphate","Molecular Formula":"C25H41O7P2","SMILES":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O","InChI":"InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+","InChIKey":"JMVSBFJBMXQNJW-GIXZANJISA-K","Average Mass":515.545,"Monoisotopic Mass":515.2344}
{"CAS":"37185-09-4","Substance Name":"Barium niobium strontium oxide (BaNb4SrO12)","IUPAC Name":"Barium strontium trioxidoniobate(1-) (1/1/4)","Molecular Formula":"BaNb4O12Sr","SMILES":"[Sr++].[Ba++].[O-][Nb](=O)=O.[O-][Nb](=O)=O.[O-][Nb](=O)=O.[O-][Nb](=O)=O","InChI":"InChI=1S/Ba.4Nb.12O.Sr/q+2;;;;;;;;;;;;;4*-1;+2","InChIKey":"DKDQMLPMKQLBHQ-UHFFFAOYSA-N","Average Mass":788.56,"Monoisotopic Mass":789.37532}
{"CAS":"18535-39-2","Substance Name":"Heme a","IUPAC Name":"Iron(2+) hydrogen 3,3'-[7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethylporphine-21,23-diide-2,18-diyl]dipropanoate (1/2/1)","Molecular Formula":"C49H62FeN4O6","SMILES":"[H+].[H+].[Fe++].CC(C)CCCC(C)CCCC(C)CCCC(O)C1=C(C)/C2=C/C3=N/C(=C\\C4=C(CCC([O-])=O)C(C)=C([N-]4)/C=C4\\N=C(\\C=C\\1/[N-]\\2)C(C)=C4C=C)/C(CCC([O-])=O)=C3C=O","InChI":"InChI=1S/C49H64N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;","InChIKey":"MXCDXQWYRWFXRV-UZKJWJNUSA-L","Average Mass":858.902,"Monoisotopic Mass":858.40187}
{"CAS":"25773-40-4","Substance Name":"Isopropyl methoxy pyrazine","IUPAC Name":"2-Methoxy-3-(propan-2-yl)pyrazine","Molecular Formula":"C8H12N2O","SMILES":"COC1=C(N=CC=N1)C(C)C","InChI":"InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3","InChIKey":"NTOPKICPEQUPPH-UHFFFAOYSA-N","Average Mass":152.197,"Monoisotopic Mass":152.09496}
{"CAS":"54-96-6","Substance Name":"3,4-Diaminopyridine","IUPAC Name":"Pyridine-3,4-diamine","Molecular Formula":"C5H7N3","SMILES":"NC1=C(N)C=NC=C1","InChI":"InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)","InChIKey":"OYTKINVCDFNREN-UHFFFAOYSA-N","Average Mass":109.132,"Monoisotopic Mass":109.064}
{"CAS":"124-47-0","Substance Name":"Carbamimidic acid--nitric acid (1/1)","IUPAC Name":"Carbamimidic acid--nitric acid (1/1)","Molecular Formula":"CH5N3O4","SMILES":"NC(O)=N.ON(=O)=O","InChI":"InChI=1S/CH4N2O.HNO3/c2*2-1(3)4/h(H4,2,3,4);(H,2,3,4)","InChIKey":"AYTGUZPQPXGYFS-UHFFFAOYSA-N","Average Mass":123.068,"Monoisotopic Mass":123.02801}
{"CAS":"68683-58-9","Substance Name":"Decarbamoylneosaxitoxin","IUPAC Name":"(3aS,4R,10aS)-2-Amino-4-(hydroxymethyl)-6-imino-3a,4-dihydro-1H,8H-pyrrolo[1,2-c]purine-5,10,10(6H,9H)-triol","Molecular Formula":"C9H16N6O4","SMILES":"NC1=N[C@H]2[C@H](CO)N(O)C(=N)N3CCC(O)(O)[C@]23N1","InChI":"InChI=1/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/t4-,5-,9-/s2","InChIKey":"KUMXVBFFVVLQFX-PJPYAQQDSA-N","Average Mass":272.265,"Monoisotopic Mass":272.1233}
{"CAS":"112193-35-8","Substance Name":"Nooglutyl","IUPAC Name":"N-(5-Hydroxypyridine-3-carbonyl)-L-glutamic acid","Molecular Formula":"C11H12N2O6","SMILES":"[H][C@@](CCC(O)=O)(NC(=O)C1=CC(O)=CN=C1)C(O)=O","InChI":"InChI=1S/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1","InChIKey":"XFZGYOJFPGPYCS-QMMMGPOBSA-N","Average Mass":268.225,"Monoisotopic Mass":268.06954}
{"CAS":"132486-03-4","Substance Name":"Rubidium Chloride Rb 82","IUPAC Name":"(~82~Rb)Rubidium chloride","Molecular Formula":"Cl[82Rb]","SMILES":"Cl[82Rb]","InChI":"InChI=1S/ClH.Rb/h1H;/q;+1/p-1/i;1-3","InChIKey":"FGDZQCVHDSGLHJ-RYDPDVNUSA-M","Average Mass":117.37,"Monoisotopic Mass":116.88706}
{"CAS":"111-77-3","Substance Name":"Diethylene glycol monomethyl ether","IUPAC Name":"2-(2-Methoxyethoxy)ethan-1-ol","Molecular Formula":"C5H12O3","SMILES":"COCCOCCO","InChI":"InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3","InChIKey":"SBASXUCJHJRPEV-UHFFFAOYSA-N","Average Mass":120.148,"Monoisotopic Mass":120.07864}
{"CAS":"7486-35-3","Substance Name":"Ethynyltributylstannane","IUPAC Name":"Tributyl(ethenyl)stannane","Molecular Formula":"C14H30Sn","SMILES":"CCCC[Sn](CCCC)(CCCC)C=C","InChI":"InChI=1S/3C4H9.C2H3.Sn/c3*1-3-4-2;1-2;/h3*1,3-4H2,2H3;1H,2H2;","InChIKey":"QIWRFOJWQSSRJZ-UHFFFAOYSA-N","Average Mass":317.104,"Monoisotopic Mass":318.13695}
{"CAS":"7440-60-0","Substance Name":"Holmium","IUPAC Name":"Holmium","Molecular Formula":"Ho","SMILES":"[Ho]","InChI":"InChI=1S/Ho","InChIKey":"KJZYNXUDTRRSPN-UHFFFAOYSA-N","Average Mass":164.93033,"Monoisotopic Mass":164.93033}
{"CAS":"357-89-1","Substance Name":"Fluorocitric acid","IUPAC Name":"3-C-Carboxy-2,4-dideoxy-2-fluoropentaric acid","Molecular Formula":"C6H7FO7","SMILES":"OC(=O)CC(O)(C(F)C(O)=O)C(O)=O","InChI":"InChI=1/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)","InChIKey":"DGXLYHAWEBCTRU-UHFFFAOYSA-N","Average Mass":210.113,"Monoisotopic Mass":210.01758}
{"CAS":"78110-38-0","Substance Name":"Aztreonam","IUPAC Name":"2-({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-{[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid","Molecular Formula":"C13H17N5O8S2","SMILES":"C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\C2=CSC(N)=N2)C(=O)N1S(O)(=O)=O","InChI":"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1","InChIKey":"WZPBZJONDBGPKJ-VEHQQRBSSA-N","Average Mass":435.43,"Monoisotopic Mass":435.05185}
{"CAS":"150375-75-0","Substance Name":"Relcovaptan","IUPAC Name":"1-[(2S,3R)-5-Chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzene-1-sulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]-D-prolinamide","Molecular Formula":"C28H27Cl2N3O7S","SMILES":"COC1=CC=C(C=C1OC)S(=O)(=O)N1[C@H](C(=O)N2CCC[C@@H]2C(N)=O)[C@@](O)(C2=C1C=CC(Cl)=C2)C1=CC=CC=C1Cl","InChI":"InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m1/s1","InChIKey":"CEBYCSRFKCEUSW-OKEQGEBHSA-N","Average Mass":620.5,"Monoisotopic Mass":619.09468}
{"CAS":"105798-74-1","Substance Name":"Clitocine","IUPAC Name":"N-(6-Amino-5-nitropyrimidin-4-yl)-beta-D-ribofuranosylamine","Molecular Formula":"C9H13N5O6","SMILES":"NC1=C(C(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=NC=N1)N(=O)=O","InChI":"InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1","InChIKey":"OHEMBWZZEKCBAS-UUOKFMHZSA-N","Average Mass":287.232,"Monoisotopic Mass":287.08658}
{"CAS":"147782-19-2","Substance Name":"2-(2,3-Dicarboxycyclopropyl)glycine","IUPAC Name":"(1R,3R)-3-[(S)-Amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid","Molecular Formula":"C7H9NO6","SMILES":"[H][C@@]1([C@H](N)C(O)=O)C([C@@H]1C(O)=O)C(O)=O","InChI":"InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t1-,2+,3?,4-/m0/s1","InChIKey":"MATPZHBYOVDBLI-HFYHXYFWSA-N","Average Mass":203.15,"Monoisotopic Mass":203.04299}
{"CAS":"69327-76-0","Substance Name":"Buprofezin","IUPAC Name":"2-(tert-Butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one","Molecular Formula":"C16H23N3OS","SMILES":"CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C","InChI":"InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3","InChIKey":"PRLVTUNWOQKEAI-UHFFFAOYSA-N","Average Mass":305.44,"Monoisotopic Mass":305.15618}
{"CAS":"55702-01-7","Substance Name":"O-Methylpanurensine","IUPAC Name":"6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman","Molecular Formula":"C38H42N2O6","SMILES":"COC1=C2OC3=CC=C(CC4N(C)CCC5=CC(OC)=C(OC6=C7C(CC(C=C1)=C2)N(C)CCC7=CC(OC)=C6OC)C=C45)C=C3","InChI":"InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3","InChIKey":"WVTKBKWTSCPRNU-UHFFFAOYSA-N","Average Mass":622.762,"Monoisotopic Mass":622.30429}
{"CAS":"34331-31-2","Substance Name":"Shortolide A","Molecular Formula":"C25H36O5","SMILES":"[H][C@@]12CC[C@@]3([H])[C@](C)(CCC4=CC(=O)OC4)[C@H](C)[C@]([H])(C[C@@]3(C)[C@]1(C)O2)OC(=O)C(\\C)=C/C","InChI":"InChI=1S/C25H36O5/c1-7-15(2)22(27)29-18-13-24(5)19(8-9-20-25(24,6)30-20)23(4,16(18)3)11-10-17-12-21(26)28-14-17/h7,12,16,18-20H,8-11,13-14H2,1-6H3/b15-7-/t16-,18+,19+,20-,23-,24-,25-/m1/s1","InChIKey":"URRSOXWGRAMYOW-GACOYEMDSA-N","Average Mass":416.558,"Monoisotopic Mass":416.25627}
{"CAS":"168079-32-1","Substance Name":"Lixivaptan","IUPAC Name":"N-[3-Chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepine-10(11H)-carbonyl)phenyl]-5-fluoro-2-methylbenzamide","Molecular Formula":"C27H21ClFN3O2","SMILES":"CC1=C(C=C(F)C=C1)C(=O)NC1=CC(Cl)=C(C=C1)C(=O)N1CC2=CC=CN2CC2=CC=CC=C12","InChI":"InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)","InChIKey":"PPHTXRNHTVLQED-UHFFFAOYSA-N","Average Mass":473.93,"Monoisotopic Mass":473.13063}
{"CAS":"5532-41-2","Substance Name":"Isoarborinol","IUPAC Name":"(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-Hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol","Molecular Formula":"C30H50O","SMILES":"[H][C@]12CC[C@@H](C(C)C)[C@]1(C)CC[C@@]1(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C","InChI":"InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1","InChIKey":"VWYANPOOORUCFJ-MBVQSDBHSA-N","Average Mass":426.729,"Monoisotopic Mass":426.38617}
{"CAS":"343248-86-2","Substance Name":"(7alpha)-7-Methyl-3-methylene-19-norpregn-5(10)-en-20-yn-17-ol","Molecular Formula":"C22H30O","SMILES":"[H][C@]12[C@@H]3CC[C@](O)(C#C)[C@@]3(C)CC[C@@H]1C1=C(C[C@H]2C)CC(=C)CC1","InChI":"InChI=1S/C22H30O/c1-5-22(23)11-9-19-20-15(3)13-16-12-14(2)6-7-17(16)18(20)8-10-21(19,22)4/h1,15,18-20,23H,2,6-13H2,3-4H3/t15-,18-,19+,20-,21+,22-/m1/s1","InChIKey":"ITYURVXIFIQGDB-HWXFJBORSA-N","Average Mass":310.481,"Monoisotopic Mass":310.22967}
{"CAS":"506-66-1","Substance Name":"Beryllium carbide (Be2C)","Molecular Formula":"CBe2","SMILES":"[Be]=C=[Be]","InChI":"InChI=1S/C.2Be","InChIKey":"UQVOJETYKFAIRZ-UHFFFAOYSA-N","Average Mass":30.035,"Monoisotopic Mass":30.02437}
{"CAS":"497-30-3","Substance Name":"Ergothioneine","IUPAC Name":"(2S)-3-(2-Sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate","Molecular Formula":"C9H15N3O2S","SMILES":"C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O","InChI":"InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1","InChIKey":"SSISHJJTAXXQAX-ZETCQYMHSA-N","Average Mass":229.3,"Monoisotopic Mass":229.0885}
{"CAS":"68553-81-1","Substance Name":"Rice bran oil"}
{"CAS":"12125-77-8","Substance Name":"Tricarbonyl[(1,2,3,4,5,6-nu)-1,3,5-cycloheptatriene]molybdenum","Molecular Formula":"C10H8MoO3","SMILES":"[Mo].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1C=CC=CC=C1","Average Mass":272.12,"Monoisotopic Mass":273.95275}
{"CAS":"629-92-5","Substance Name":"Nonadecane","IUPAC Name":"Nonadecane","Molecular Formula":"C19H40","SMILES":"CCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3","InChIKey":"LQERIDTXQFOHKA-UHFFFAOYSA-N","Average Mass":268.529,"Monoisotopic Mass":268.313}
{"CAS":"96702-03-3","Substance Name":"Ectoine","IUPAC Name":"(4S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid","Molecular Formula":"C6H10N2O2","SMILES":"CC1=NCC[C@H](N1)C(O)=O","InChI":"InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1","InChIKey":"WQXNXVUDBPYKBA-YFKPBYRVSA-N","Average Mass":142.158,"Monoisotopic Mass":142.07423}
{"CAS":"60267-61-0","Substance Name":"Ubiquitin"}
{"CAS":"6902-77-8","Substance Name":"Genipin","IUPAC Name":"Methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate","Molecular Formula":"C11H14O5","SMILES":"[H][C@]12CC=C(CO)[C@@]1([H])[C@H](O)OC=C2C(=O)OC","InChI":"InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1","InChIKey":"AZKVWQKMDGGDSV-BCMRRPTOSA-N","Average Mass":226.228,"Monoisotopic Mass":226.08412}
{"CAS":"79-00-5","Substance Name":"1,1,2-Trichloroethane","IUPAC Name":"1,1,2-Trichloroethane","Molecular Formula":"C2H3Cl3","SMILES":"ClCC(Cl)Cl","InChI":"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2","InChIKey":"UBOXGVDOUJQMTN-UHFFFAOYSA-N","Average Mass":133.4,"Monoisotopic Mass":131.93003}
{"CAS":"497-20-1","Substance Name":"Fulvene","IUPAC Name":"5-Methylidenecyclopenta-1,3-diene","Molecular Formula":"C6H6","SMILES":"C=C1C=CC=C1","InChI":"InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2","InChIKey":"PGTKVMVZBBZCKQ-UHFFFAOYSA-N","Average Mass":78.114,"Monoisotopic Mass":78.04695}
{"CAS":"15792-90-2","Substance Name":"Xenon oxide (XeO2)","IUPAC Name":"Bis(oxido)xenon","Molecular Formula":"O2Xe","SMILES":"O=[Xe]=O","InChI":"InChI=1S/O2Xe/c1-3-2","InChIKey":"BMYPQOLESFVQPA-UHFFFAOYSA-N","Average Mass":163.291,"Monoisotopic Mass":163.89398}
{"CAS":"104098-48-8","Substance Name":"Imazapic","IUPAC Name":"5-Methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid","Molecular Formula":"C14H17N3O3","SMILES":"CC(C)C1(C)NC(=NC1=O)C1=NC=C(C)C=C1C(O)=O","InChI":"InChI=1/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)","InChIKey":"PVSGXWMWNRGTKE-UHFFFAOYSA-N","Average Mass":275.308,"Monoisotopic Mass":275.12699}
{"CAS":"824961-61-7","Substance Name":"(7-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone","IUPAC Name":"(7-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone","Molecular Formula":"C25H25NO2","SMILES":"CCCCCN1C=C(C(=O)C2=CC=CC3=C2C=C(OC)C=C3)C2=CC=CC=C12","InChI":"InChI=1S/C25H25NO2/c1-3-4-7-15-26-17-23(20-10-5-6-12-24(20)26)25(27)21-11-8-9-18-13-14-19(28-2)16-22(18)21/h5-6,8-14,16-17H,3-4,7,15H2,1-2H3","InChIKey":"IJNSZBAEVYRFCH-UHFFFAOYSA-N","Average Mass":371.48,"Monoisotopic Mass":371.18853}
{"CAS":"917-58-8","Substance Name":"Potassium ethoxide","IUPAC Name":"Potassium ethoxide","Molecular Formula":"C2H5KO","SMILES":"[K+].CC[O-]","InChI":"InChI=1S/C2H5O.K/c1-2-3;/h2H2,1H3;/q-1;+1","InChIKey":"RPDAUEIUDPHABB-UHFFFAOYSA-N","Average Mass":84.159,"Monoisotopic Mass":83.99775}
{"CAS":"53416-49-2","Substance Name":"5-Amino-4-methoxy-2-methylbenzene-1-sulfonic acid","IUPAC Name":"5-Amino-4-methoxy-2-methylbenzene-1-sulfonic acid","Molecular Formula":"C8H11NO4S","SMILES":"COC1=C(N)C=C(C(C)=C1)S(O)(=O)=O","InChI":"InChI=1S/C8H11NO4S/c1-5-3-7(13-2)6(9)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)","InChIKey":"OKVKUTWDLMMZBF-UHFFFAOYSA-N","Average Mass":217.24,"Monoisotopic Mass":217.04088}
{"CAS":"51481-61-9","Substance Name":"Cimetidine","IUPAC Name":"N''-Cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine","Molecular Formula":"C10H16N6S","SMILES":"CNC(NCCSCC1=C(C)NC=N1)=NC#N","InChI":"InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)","InChIKey":"AQIXAKUUQRKLND-UHFFFAOYSA-N","Average Mass":252.34,"Monoisotopic Mass":252.11572}
{"CAS":"92689-49-1","Substance Name":"Annamycin","Molecular Formula":"C26H25IO11","SMILES":"[H][C@@]1(O[C@H]2C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=CC=CC=C2C4=O)C(=O)CO)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1I","InChI":"InChI=1S/C26H25IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13,18-19,24-25,28,30,33-36H,6-8H2,1H3/t9-,13-,18+,19-,24-,25-,26-/m0/s1","InChIKey":"CIDNKDMVSINJCG-GKXONYSUSA-N","Average Mass":640.379,"Monoisotopic Mass":640.04416}
{"CAS":"63323-31-9","Substance Name":"anti-Benzo(a)pyrene-trans-7,8-dihydrodiol-9,10-epoxide","IUPAC Name":"(7R,8S,8aS,9aR)-7,8,8a,9a-Tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol","Molecular Formula":"C20H14O3","SMILES":"O[C@@H]1[C@@H]2O[C@@H]2C2=C(C=C3C=CC4=CC=CC5=C4C3=C2C=C5)[C@H]1O","InChI":"InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18+,19-,20+/m1/s1","InChIKey":"DQEPMTIXHXSFOR-WCIQWLHISA-N","Average Mass":302.329,"Monoisotopic Mass":302.09429}
{"CAS":"79-06-1","Substance Name":"Acrylamide","IUPAC Name":"Prop-2-enamide","Molecular Formula":"C3H5NO","SMILES":"NC(=O)C=C","InChI":"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)","InChIKey":"HRPVXLWXLXDGHG-UHFFFAOYSA-N","Average Mass":71.079,"Monoisotopic Mass":71.03711}
{"CAS":"62587-73-9","Substance Name":"Cefsulodin","IUPAC Name":"(6R,7R)-3-[(4-Carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","Molecular Formula":"C22H20N4O8S2","SMILES":"NC(=O)C1=CC=[N+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](C2=CC=CC=C2)S(O)(=O)=O)C3=O)C([O-])=O)C=C1","InChI":"InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1","InChIKey":"SYLKGLMBLAAGSC-QLVMHMETSA-N","Average Mass":532.54,"Monoisotopic Mass":532.07226}
{"CAS":"98-55-5","Substance Name":"alpha-Terpineol","IUPAC Name":"2-(4-Methylcyclohex-3-en-1-yl)propan-2-ol","Molecular Formula":"C10H18O","SMILES":"CC1=CCC(CC1)C(C)(C)O","InChI":"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3","InChIKey":"WUOACPNHFRMFPN-UHFFFAOYSA-N","Average Mass":154.253,"Monoisotopic Mass":154.13576}
{"CAS":"89064-31-3","Substance Name":"Theasinensin A","IUPAC Name":"(4,4',5,5',6,6'-Hexahydroxy[1,1'-biphenyl]-2,2'-diyl)bis{[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2,3-diyl]} bis(3,4,5-trihydroxybenzoate)","Molecular Formula":"C44H34O22","SMILES":"OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1","InChIKey":"YUULFXAQUWEYNP-GXAWFILRSA-N","Average Mass":914.734,"Monoisotopic Mass":914.15417}
{"CAS":"565-61-7","Substance Name":"3-Methyl-2-pentanone","IUPAC Name":"3-Methylpentan-2-one","Molecular Formula":"C6H12O","SMILES":"CCC(C)C(C)=O","InChI":"InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3","InChIKey":"UIHCLUNTQKBZGK-UHFFFAOYSA-N","Average Mass":100.161,"Monoisotopic Mass":100.08881}
{"CAS":"NOCAS_1032106","Substance Name":"Eoxin C4","Molecular Formula":"C30H47N3O9S","SMILES":"CCCCC[C@H](O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O","InChI":"InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1","InChIKey":"OBQVBASHEWLKCQ-PKBWNXTMSA-N","Average Mass":625.78,"Monoisotopic Mass":625.3033}
{"CAS":"91-66-7","Substance Name":"N,N-Diethylaniline","IUPAC Name":"N,N-Diethylaniline","Molecular Formula":"C10H15N","SMILES":"CCN(CC)C1=CC=CC=C1","InChI":"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","InChIKey":"GGSUCNLOZRCGPQ-UHFFFAOYSA-N","Average Mass":149.237,"Monoisotopic Mass":149.12045}
{"CAS":"10377-48-7","Substance Name":"Lithium sulfate","IUPAC Name":"Dilithium sulfate","Molecular Formula":"Li2O4S","SMILES":"[Li+].[Li+].[O-]S([O-])(=O)=O","InChI":"InChI=1S/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"INHCSSUBVCNVSK-UHFFFAOYSA-L","Average Mass":109.94,"Monoisotopic Mass":109.98374}
{"CAS":"13759-87-0","Substance Name":"Samarium bromide (SmBr3)","IUPAC Name":"Samarium(3+) tribromide","Molecular Formula":"Br3Sm","SMILES":"Br[Sm](Br)Br","InChI":"InChI=1S/3BrH.Sm/h3*1H;/q;;;+3/p-3","InChIKey":"ICKYUJFKBKOPJT-UHFFFAOYSA-K","Average Mass":390.07,"Monoisotopic Mass":388.67475}
{"CAS":"135949-60-9","Substance Name":"N-[2-[[[(2S)-2-Amino-4-(methylthio)butyl]dithio]methyl]-1-oxo-3-phenylpropyl]-L-phenylalanine phenylmethyl ester","IUPAC Name":"Benzyl N-[2-({[(2S)-2-amino-4-(methylsulfanyl)butyl]disulfanyl}methyl)-3-phenylpropanoyl]-L-phenylalaninate","Molecular Formula":"C31H38N2O3S3","SMILES":"CSCC[C@H](N)CSSCC(CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1","InChI":"InChI=1S/C31H38N2O3S3/c1-37-18-17-28(32)23-39-38-22-27(19-24-11-5-2-6-12-24)30(34)33-29(20-25-13-7-3-8-14-25)31(35)36-21-26-15-9-4-10-16-26/h2-16,27-29H,17-23,32H2,1H3,(H,33,34)/t27?,28-,29-/m0/s1","InChIKey":"QXXMSEVVNUSHKJ-KEKPXRHTSA-N","Average Mass":582.84,"Monoisotopic Mass":582.20446}
{"CAS":"117842-21-4","Substance Name":"Dihydrokanakugiol","IUPAC Name":"1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenylpropan-1-one","Molecular Formula":"C19H22O6","SMILES":"COC1=C(OC)C(OC)=C(OC)C(C(=O)CCC2=CC=CC=C2)=C1O","InChI":"InChI=1S/C19H22O6/c1-22-16-14(13(20)11-10-12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-9,21H,10-11H2,1-4H3","InChIKey":"NTAJFHWMQLZQMI-UHFFFAOYSA-N","Average Mass":346.379,"Monoisotopic Mass":346.14164}
{"CAS":"1332391-11-3","Substance Name":"N-Desmethylapalutamide","Molecular Formula":"C20H13F4N5O2S","SMILES":"NC(=O)C1=CC=C(C=C1F)N1C(=S)N(C(=O)C11CCC1)C1=CN=C(C#N)C(=C1)C(F)(F)F","InChI":"InChI=1S/C20H13F4N5O2S/c21-14-7-10(2-3-12(14)16(26)30)29-18(32)28(17(31)19(29)4-1-5-19)11-6-13(20(22,23)24)15(8-25)27-9-11/h2-3,6-7,9H,1,4-5H2,(H2,26,30)","InChIKey":"BAANHOAPFBHUDX-UHFFFAOYSA-N","Average Mass":463.41,"Monoisotopic Mass":463.07261}
{"CAS":"82-88-2","Substance Name":"Phenindamine","IUPAC Name":"2-Methyl-9-phenyl-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine","Molecular Formula":"C19H19N","SMILES":"CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1","InChI":"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3","InChIKey":"ISFHAYSTHMVOJR-UHFFFAOYSA-N","Average Mass":261.368,"Monoisotopic Mass":261.15175}
{"CAS":"25087-26-7","Substance Name":"Methacrylic acid polymer"}
{"CAS":"644-64-4","Substance Name":"Dimetilan","IUPAC Name":"1-(Dimethylcarbamoyl)-5-methyl-1H-pyrazol-3-yl dimethylcarbamate","Molecular Formula":"C10H16N4O3","SMILES":"CN(C)C(=O)OC1=NN(C(=O)N(C)C)C(C)=C1","InChI":"InChI=1S/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)11-14(7)9(15)12(2)3/h6H,1-5H3","InChIKey":"RDBIYWSVMRVKSG-UHFFFAOYSA-N","Average Mass":240.263,"Monoisotopic Mass":240.12224}
{"CAS":"318-23-0","Substance Name":"N,N-Diethyl-2-(5-imino-3-phenyl-1,2,4-oxadiazol-4(5H)-yl)ethan-1-amine","IUPAC Name":"N,N-Diethyl-2-(5-imino-3-phenyl-1,2,4-oxadiazol-4(5H)-yl)ethan-1-amine","Molecular Formula":"C14H20N4O","SMILES":"CCN(CC)CCN1C(=N)ON=C1C1=CC=CC=C1","InChI":"InChI=1S/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3","InChIKey":"MGSPDRWOUCPKNZ-UHFFFAOYSA-N","Average Mass":260.341,"Monoisotopic Mass":260.16371}
{"CAS":"72795-19-8","Substance Name":"ICI-118,551","IUPAC Name":"1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(propan-2-yl)amino]butan-2-ol","Molecular Formula":"C17H27NO2","SMILES":"CC(C)NC(C)C(O)COC1=C2CCCC2=C(C)C=C1","InChI":"InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3","InChIKey":"VFIDUCMKNJIJTO-UHFFFAOYSA-N","Average Mass":277.408,"Monoisotopic Mass":277.20418}
{"CAS":"288-88-0","Substance Name":"1H-1,2,4-Triazole","IUPAC Name":"1H-1,2,4-Triazole","Molecular Formula":"C2H3N3","SMILES":"N1C=NC=N1","InChI":"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)","InChIKey":"NSPMIYGKQJPBQR-UHFFFAOYSA-N","Average Mass":69.067,"Monoisotopic Mass":69.0327}
{"CAS":"163731-16-6","Substance Name":"HArF","Molecular Formula":"ArFH","SMILES":"[H][Ar]F","InChI":"InChI=1S/ArFH/c1-2/h1H","InChIKey":"HEPJAPHKUAGBIG-UHFFFAOYSA-N","Average Mass":59.954,"Monoisotopic Mass":59.96861}
{"CAS":"75-07-0","Substance Name":"Acetaldehyde","IUPAC Name":"Acetaldehyde","Molecular Formula":"C2H4O","SMILES":"CC=O","InChI":"InChI=1S/C2H4O/c1-2-3/h2H,1H3","InChIKey":"IKHGUXGNUITLKF-UHFFFAOYSA-N","Average Mass":44.053,"Monoisotopic Mass":44.02622}
{"CAS":"184362-10-5","Substance Name":"Vitisin B (Vitis vinifera)","IUPAC Name":"8-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)pyrano[4,3,2-de][1]benzopyran-1-ium-3-yl beta-D-glucopyranoside","Molecular Formula":"C25H25O12","SMILES":"COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C3C(OC=C2)=CC(O)=CC3=[O+]1","InChI":"InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,29-31H,9H2,1-2H3,(H-,27,28)/p+1/t17-,20-,21+,22-,25+/m1/s1","InChIKey":"ZFFLAEFKTXRRFR-FHBCLOHASA-O","Average Mass":517.462,"Monoisotopic Mass":517.13405}
{"CAS":"292-46-6","Substance Name":"Lenthionine","IUPAC Name":"1,2,3,5,6-Pentathiepane","Molecular Formula":"C2H4S5","SMILES":"C1SSCSSS1","InChI":"InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2","InChIKey":"DZKOKXZNCDGVRY-UHFFFAOYSA-N","Average Mass":188.35,"Monoisotopic Mass":187.89166}
{"CAS":"25967-29-7","Substance Name":"Flutoprazepam","IUPAC Name":"7-Chloro-1-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C19H16ClFN2O","SMILES":"FC1=CC=CC=C1C1=NCC(=O)N(CC2CC2)C2=C1C=C(Cl)C=C2","InChI":"InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2","InChIKey":"OFVXPDXXVSGEPX-UHFFFAOYSA-N","Average Mass":342.8,"Monoisotopic Mass":342.09352}
{"CAS":"6283-24-5","Substance Name":"p-Aminophenylmercuric acetate","IUPAC Name":"(Acetato-kappaO)(4-aminophenyl)mercury","Molecular Formula":"C8H9HgNO2","SMILES":"CC(=O)O[Hg]C1=CC=C(N)C=C1","InChI":"InChI=1S/C6H6N.C2H4O2.Hg/c7-6-4-2-1-3-5-6;1-2(3)4;/h2-5H,7H2;1H3,(H,3,4);/q;;+1/p-1","InChIKey":"RXSUFCOOZSGWSW-UHFFFAOYSA-M","Average Mass":351.76,"Monoisotopic Mass":353.03397}
{"CAS":"9046-40-6","Substance Name":"Pectic acid"}
{"CAS":"1596-67-4","Substance Name":"L-Thyronine","IUPAC Name":"O-(4-Hydroxyphenyl)-L-tyrosine","Molecular Formula":"C15H15NO4","SMILES":"N[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O","InChI":"InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1","InChIKey":"KKCIOUWDFWQUBT-AWEZNQCLSA-N","Average Mass":273.288,"Monoisotopic Mass":273.10011}
{"CAS":"32073-03-3","Substance Name":"Octyne"}
{"CAS":"20737-06-8","Substance Name":"Neptunium(III) chloride","Molecular Formula":"Cl3Np","SMILES":"Cl[Np](Cl)Cl","InChI":"InChI=1S/3ClH.Np/h3*1H;/q;;;+3/p-3","InChIKey":"YCRHCDNZKKGRFF-UHFFFAOYSA-K","Average Mass":343.35,"Monoisotopic Mass":341.907}
{"CAS":"25764-12-9","Substance Name":"Scandium nitride (ScN)","IUPAC Name":"Nitridoscandium","Molecular Formula":"NSc","SMILES":"N#[Sc]","InChI":"InChI=1S/N.Sc","InChIKey":"CUOITRGULIVMPC-UHFFFAOYSA-N","Average Mass":58.963,"Monoisotopic Mass":58.95898}
{"CAS":"7659-95-2","Substance Name":"Betanin","IUPAC Name":"(2S)-4-{(E)-2-[(2S)-2-Carboxy-5-(beta-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid","Molecular Formula":"C24H26N2O13","SMILES":"OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)N(\\C=C\\C2=CC(=N[C@@H](C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/s2","InChIKey":"CTMLKIKAUFEMLE-PLJPPVCBNA-N","Average Mass":550.473,"Monoisotopic Mass":550.14349}
{"CAS":"432-60-0","Substance Name":"Allylestrenol","IUPAC Name":"(1R,3aS,3bR,9aR,9bS,11aS)-11a-Methyl-1-(prop-2-en-1-yl)-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-ol (non-preferred name)","Molecular Formula":"C21H32O","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C","InChI":"InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1","InChIKey":"ATXHVCQZZJYMCF-XUDSTZEESA-N","Average Mass":300.486,"Monoisotopic Mass":300.24532}
{"CAS":"4936-47-4","Substance Name":"5-((Methylthio)methyl)-3-(((5-nitro-2-furanyl)methylene)amino)-2-oxazolidinone","IUPAC Name":"5-[(Methylsulfanyl)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one","Molecular Formula":"C10H11N3O5S","SMILES":"CSCC1CN(N=CC2=CC=C(O2)[N+]([O-])=O)C(=O)O1","InChI":"InChI=1/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3","InChIKey":"SRQKTCXJCCHINN-UHFFFAOYSA-N","Average Mass":285.27,"Monoisotopic Mass":285.04194}
{"CAS":"634-03-7","Substance Name":"Phendimetrazine","IUPAC Name":"3,4-Dimethyl-2-phenylmorpholine","Molecular Formula":"C12H17NO","SMILES":"CC1C(OCCN1C)C1=CC=CC=C1","InChI":"InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3","InChIKey":"MFOCDFTXLCYLKU-UHFFFAOYSA-N","Average Mass":191.274,"Monoisotopic Mass":191.13101}
{"CAS":"534-17-8","Substance Name":"Dicaesium carbonate","IUPAC Name":"Dicaesium carbonate","Molecular Formula":"CCs2O3","SMILES":"[Cs+].[Cs+].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.2Cs/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2","InChIKey":"FJDQFPXHSGXQBY-UHFFFAOYSA-L","Average Mass":325.819,"Monoisotopic Mass":325.79565}
{"CAS":"1421866-48-9","Substance Name":"Apimostinel","Molecular Formula":"C25H37N5O6","SMILES":"C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(N)=O","InChI":"InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1","InChIKey":"DVBUEXCIEIAXPM-PJUQSVSOSA-N","Average Mass":503.6,"Monoisotopic Mass":503.27438}
{"CAS":"36014-40-1","Substance Name":"2,3-Bis(acetylmercaptomethyl)quinoxaline","IUPAC Name":"S,S'-[Quinoxaline-2,3-diylbis(methylene)] diethanethioate","Molecular Formula":"C14H14N2O2S2","SMILES":"CC(=O)SCC1=NC2=CC=CC=C2N=C1CSC(C)=O","InChI":"InChI=1S/C14H14N2O2S2/c1-9(17)19-7-13-14(8-20-10(2)18)16-12-6-4-3-5-11(12)15-13/h3-6H,7-8H2,1-2H3","InChIKey":"KIYGADXCTZZZDG-UHFFFAOYSA-N","Average Mass":306.4,"Monoisotopic Mass":306.04967}
{"CAS":"NOCAS_1019064","Substance Name":"Nanocar","Molecular Formula":"C430H274O12","SMILES":"CCCCCCCCCCOC1=CC(C#CC2=C(OCCCCCCCCCC)C=C(C#CC3=C(C=CC(=C3)C#CC3=CC(OCCCCCCCCCC)=C(C=C3OCCCCCCCCCC)C#C[C@]34[C@@H]5C6=C7C8=C5C5=C9C%10=C8C8=C%11C%10=C%10C%12=C9C9=C%13C%14=C%12C%12=C%10C%10=C%11C%11=C%15C8=C7C7=C8C6=C6C%16=C8C8=C%17C%18=C(C8=C%157)C%11=C%10C7=C%18C8=C%10C%17=C%16C%11=C%10C(=C%14C8=C%127)C%13=C(C%11=C36)C4=C59)C#CC3=CC(OCCCCCCCCCC)=C(C=C3OCCCCCCCCCC)C#C[C@]34[C@@H]5C6=C7C8=C5C5=C9C%10=C8C8=C%11C%10=C%10C%12=C9C9=C%13C%14=C%12C%12=C%10C%10=C%11C%11=C%15C8=C7C7=C8C6=C6C%16=C8C8=C%17C%18=C(C8=C%157)C%11=C%10C7=C%18C8=C%10C%17=C%16C%11=C%10C(=C%14C8=C%127)C%13=C(C%11=C36)C4=C59)C(OCCCCCCCCCC)=C2)=C(OCCCCCCCCCC)C=C1C#CC1=CC(=CC=C1C#CC1=CC(OCCCCCCCCCC)=C(C=C1OCCCCCCCCCC)C#C[C@]12[C@@H]3C4=C5C6=C3C3=C7C8=C6C6=C9C8=C8C%10=C7C7=C%11C%12=C%10C%10=C8C8=C9C9=C%13C6=C5C5=C6C4=C4C%14=C6C6=C%15C%16=C(C6=C%135)C9=C8C5=C%16C6=C8C%15=C%14C9=C8C(=C%12C6=C%105)C%11=C(C9=C14)C2=C37)C#CC1=CC(OCCCCCCCCCC)=C(C=C1OCCCCCCCCCC)C#C[C@]12[C@@H]3C4=C5C6=C3C3=C7C8=C6C6=C9C8=C8C%10=C7C7=C%11C%12=C%10C%10=C8C8=C9C9=C%13C6=C5C5=C6C4=C4C%14=C6C6=C%15C%16=C(C6=C%135)C9=C8C5=C%16C6=C8C%15=C%14C9=C8C(=C%12C6=C%105)C%11=C(C9=C14)C2=C37","InChI":"InChI=1/C430H274O12/c1-13-25-37-49-61-73-85-97-135-431-179-153-173(181(433-137-99-87-75-63-51-39-27-15-3)151-171(179)123-119-165-147-161(111-115-167-149-187(439-143-105-93-81-69-57-45-33-21-9)175(157-183(167)435-139-101-89-77-65-53-41-29-17-5)127-131-427-415-399-375-319-287-255-207-195-191-196-208(207)256-264-248-224(196)232-216-203(191)215-231-223(195)247-263(255)311(319)343-335-279(247)271(231)303-295-239(215)240(216)296-304-272(232)280(248)336-344-312(264)320(288(256)287)376(375)400(415)384(344)392-360(336)352(304)368-328(296)327(295)367-351(303)359(335)391(383(343)399)419(427)407(367)408(368)420(392)427)109-113-163(165)117-121-169-155-189(441-145-107-95-83-71-59-47-35-23-11)177(159-185(169)437-141-103-91-79-67-55-43-31-19-7)129-133-429-417-403-379-323-291-259-211-199-193-200-212(211)260-268-252-228(200)236-220-205(193)219-235-227(199)251-267(259)315(323)347-339-283(251)275(235)307-299-243(219)244(220)300-308-276(236)284(252)340-348-316(268)324(292(260)291)380(379)404(417)388(348)396-364(340)356(308)372-332(300)331(299)371-355(307)363(339)395(387(347)403)423(429)411(371)412(372)424(396)429)125-126-174-154-180(432-136-98-86-74-62-50-38-26-14-2)172(152-182(174)434-138-100-88-76-64-52-40-28-16-4)124-120-166-148-162(112-116-168-150-188(440-144-106-94-82-70-58-46-34-22-10)176(158-184(168)436-140-102-90-78-66-54-42-30-18-6)128-132-428-416-401-377-321-289-257-209-197-192-198-210(209)258-266-250-226(198)234-218-204(192)217-233-225(197)249-265(257)313(321)345-337-281(249)273(233)305-297-241(217)242(218)298-306-274(234)282(250)338-346-314(266)322(290(258)289)378(377)402(416)386(346)394-362(338)354(306)370-330(298)329(297)369-353(305)361(337)393(385(345)401)421(428)409(369)410(370)422(394)428)110-114-164(166)118-122-170-156-190(442-146-108-96-84-72-60-48-36-24-12)178(160-186(170)438-142-104-92-80-68-56-44-32-20-8)130-134-430-418-405-381-325-293-261-213-201-194-202-214(213)262-270-254-230(202)238-222-206(194)221-237-229(201)253-269(261)317(325)349-341-285(253)277(237)309-301-245(221)246(222)302-310-278(238)286(254)342-350-318(270)326(294(262)293)382(381)406(418)390(350)398-366(342)358(310)374-334(302)333(301)373-357(309)365(341)397(389(349)405)425(430)413(373)414(374)426(398)430/h109-110,113-114,147-160,415-418H,13-108,135-146H2,1-12H3/t415-,416-,417-,418-,427+,428+,429+,430+","InChIKey":"XMCLKYABXSBFLO-GAVGUPCASA-N","Average Mass":5632.91,"Monoisotopic Mass":5628.08303}
{"CAS":"951-78-0","Substance Name":"Uridine, 2'-deoxy-","IUPAC Name":"2'-Deoxyuridine","Molecular Formula":"C9H12N2O5","SMILES":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O","InChI":"InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1","InChIKey":"MXHRCPNRJAMMIM-SHYZEUOFSA-N","Average Mass":228.204,"Monoisotopic Mass":228.07462}
{"CAS":"556-56-9","Substance Name":"3-Iodo-1-propene","IUPAC Name":"3-Iodoprop-1-ene","Molecular Formula":"C3H5I","SMILES":"ICC=C","InChI":"InChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2","InChIKey":"HFEHLDPGIKPNKL-UHFFFAOYSA-N","Average Mass":167.977,"Monoisotopic Mass":167.9436}
{"CAS":"625-08-1","Substance Name":"beta-Hydroxyisovaleric acid","IUPAC Name":"3-Hydroxy-3-methylbutanoic acid","Molecular Formula":"C5H10O3","SMILES":"CC(C)(O)CC(O)=O","InChI":"InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)","InChIKey":"AXFYFNCPONWUHW-UHFFFAOYSA-N","Average Mass":118.132,"Monoisotopic Mass":118.06299}
{"CAS":"153-87-7","Substance Name":"Oxypertine","IUPAC Name":"5,6-Dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole","Molecular Formula":"C23H29N3O2","SMILES":"COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1","InChI":"InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3","InChIKey":"XCWPUUGSGHNIDZ-UHFFFAOYSA-N","Average Mass":379.504,"Monoisotopic Mass":379.22598}
{"CAS":"193901-90-5","Substance Name":"Gadofosveset trisodium","IUPAC Name":"Gadolinium sodium 4-[bis(carboxylatomethyl)amino]-6,9-bis(carboxylatomethyl)-1-oxido-1-oxo-1-[(2~3~,2~4~,2~5~,2~6~-tetrahydro-2~2~H-[1~1~,2~1~:2~1~,3~1~-terphenyl]-2~4~-yl)oxy]-2-oxa-6,9-diaza-1lambda\n~5~-phosphaundecan-11-oate (1/3/1)","Molecular Formula":"C33H38GdN3Na3O14P","SMILES":"[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(COP([O-])(=O)OC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC([O-])=O)CC([O-])=O","InChI":"InChI=1/C33H44N3O14P.Gd.3Na/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;+3;3*+1/p-6","InChIKey":"XGOSYNSWSRUASG-UHFFFAOYNA-H","Average Mass":957.87,"Monoisotopic Mass":958.10256}
{"CAS":"12045-63-5","Substance Name":"Titanium boride (TiB2)","IUPAC Name":"Bis(boranylidyne)titanium","Molecular Formula":"B2Ti","SMILES":"B#[Ti]#B","InChI":"InChI=1S/2B.Ti","InChIKey":"QYEXBYZXHDUPRC-UHFFFAOYSA-N","Average Mass":69.49,"Monoisotopic Mass":69.96655}
{"CAS":"3691-11-0","Substance Name":"delta-Guaiene","IUPAC Name":"(3S,3aS,5R)-3,8-Dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene","Molecular Formula":"C15H24","SMILES":"C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(C)=C","InChI":"InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1","InChIKey":"YHAJBLWYOIUHHM-GUTXKFCHSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"467-60-7","Substance Name":"Pipradrol","IUPAC Name":"Diphenyl(piperidin-2-yl)methanol","Molecular Formula":"C18H21NO","SMILES":"OC(C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2","InChIKey":"XSWHNYGMWWVAIE-UHFFFAOYSA-N","Average Mass":267.372,"Monoisotopic Mass":267.16231}
{"CAS":"16079-88-2","Substance Name":"1-Bromo-3-chloro-5,5-dimethylhydantoin","IUPAC Name":"1-Bromo-3-chloro-5,5-dimethylimidazolidine-2,4-dione","Molecular Formula":"C5H6BrClN2O2","SMILES":"CC1(C)N(Br)C(=O)N(Cl)C1=O","InChI":"InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3","InChIKey":"PIEXCQIOSMOEOU-UHFFFAOYSA-N","Average Mass":241.47,"Monoisotopic Mass":239.93012}
{"CAS":"53809-75-9","Substance Name":"Dibromine trioxide"}
{"CAS":"1702-17-6","Substance Name":"Clopyralid","IUPAC Name":"3,6-Dichloropyridine-2-carboxylic acid","Molecular Formula":"C6H3Cl2NO2","SMILES":"OC(=O)C1=C(Cl)C=CC(Cl)=N1","InChI":"InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)","InChIKey":"HUBANNPOLNYSAD-UHFFFAOYSA-N","Average Mass":192,"Monoisotopic Mass":190.95408}
{"CAS":"58-14-0","Substance Name":"Pyrimethamine","IUPAC Name":"5-(4-Chlorophenyl)-6-ethylpyrimidine-2,4-diamine","Molecular Formula":"C12H13ClN4","SMILES":"CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)","InChIKey":"WKSAUQYGYAYLPV-UHFFFAOYSA-N","Average Mass":248.71,"Monoisotopic Mass":248.08287}
{"CAS":"NOCAS_871704","Substance Name":"8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate","IUPAC Name":"8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate","Molecular Formula":"C17H21NO2","SMILES":"CN1C2CCC1CC(C2)OC(=O)C(=C)C1=CC=CC=C1","InChI":"InChI=1/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3","InChIKey":"WPUIZWXOSDVQJU-UHFFFAOYSA-N","Average Mass":271.36,"Monoisotopic Mass":271.15723}
{"CAS":"61-33-6","Substance Name":"Penicillin G","IUPAC Name":"(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","Molecular Formula":"C16H18N2O4S","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O","InChI":"InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1","InChIKey":"JGSARLDLIJGVTE-MBNYWOFBSA-N","Average Mass":334.39,"Monoisotopic Mass":334.09873}
{"CAS":"82978-00-5","Substance Name":"Sanguiin H 6","Molecular Formula":"C82H54O52","SMILES":"OCC1OC(OC(=O)C2=CC3=C(OC4=C(O3)C(O)=C3C(=C4)C(=O)O\\C=C\\OC(OC(=O)C4=CC(O)=C(O)C(OC5=C(C(O)=O)C(=C(O)C(O)=C5O)C5=C(C=C(O)C(O)=C5O)C(O)=O)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)OC4COC(=O)C4=CC(O)=C(O)C(O)=C34)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2O","InChI":"InChI=1/C82H54O52/c83-14-36-67-64(109)70(132-80(121)23-12-31(90)53(98)59(104)43(23)41-21(78(119)130-67)10-29(88)51(96)57(41)102)82(129-36)134-74(115)17-4-32(91)65-34(6-17)127-66-35(126-65)13-24-44(61(66)106)39-19(8-27(86)49(94)55(39)100)76(117)124-15-37-68(131-79(120)22-11-30(89)52(97)58(103)42(22)40-20(77(118)128-37)9-28(87)50(95)56(40)101)81(123-2-1-122-75(24)116)133-73(114)16-3-25(84)47(92)33(5-16)125-69-46(72(112)113)45(60(105)62(107)63(69)108)38-18(71(110)111)7-26(85)48(93)54(38)99/h1-13,36-37,64,67-68,70,81-109H,14-15H2,(H,110,111)(H,112,113)/b2-1+","InChIKey":"NBUYFBLGWAUSQK-OWOJBTEDNA-N","Average Mass":1871.282,"Monoisotopic Mass":1870.15811}
{"CAS":"65119-89-3","Substance Name":"Dimaprit","IUPAC Name":"3-(Dimethylamino)propyl carbamimidothioate","Molecular Formula":"C6H15N3S","SMILES":"CN(C)CCCSC(N)=N","InChI":"InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)","InChIKey":"OLHQOJYVQUNWPL-UHFFFAOYSA-N","Average Mass":161.27,"Monoisotopic Mass":161.09867}
{"CAS":"120-92-3","Substance Name":"Cyclopentanone","IUPAC Name":"Cyclopentanone","Molecular Formula":"C5H8O","SMILES":"O=C1CCCC1","InChI":"InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2","InChIKey":"BGTOWKSIORTVQH-UHFFFAOYSA-N","Average Mass":84.118,"Monoisotopic Mass":84.05751}
{"CAS":"958-09-8","Substance Name":"Adenosine, 2'-deoxy-","IUPAC Name":"2'-Deoxyadenosine","Molecular Formula":"C10H13N5O3","SMILES":"NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1","InChI":"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1","InChIKey":"OLXZPDWKRNYJJZ-RRKCRQDMSA-N","Average Mass":251.246,"Monoisotopic Mass":251.10184}
{"CAS":"481-39-0","Substance Name":"Juglone","IUPAC Name":"5-Hydroxynaphthalene-1,4-dione","Molecular Formula":"C10H6O3","SMILES":"OC1=CC=CC2=C1C(=O)C=CC2=O","InChI":"InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H","InChIKey":"KQPYUDDGWXQXHS-UHFFFAOYSA-N","Average Mass":174.155,"Monoisotopic Mass":174.03169}
{"CAS":"1217486-61-7","Substance Name":"BYL-719","IUPAC Name":"(2S)-N~1~-{4-Methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide","Molecular Formula":"C19H22F3N5O2S","SMILES":"CC1=C(SC(NC(=O)N2CCC[C@H]2C(N)=O)=N1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F","InChI":"InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1","InChIKey":"STUWGJZDJHPWGZ-LBPRGKRZSA-N","Average Mass":441.47,"Monoisotopic Mass":441.14463}
{"CAS":"491-33-8","Substance Name":"8-Mercaptoquinoline","IUPAC Name":"Quinoline-8-thiol","Molecular Formula":"C9H7NS","SMILES":"SC1=CC=CC2=C1N=CC=C2","InChI":"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","InChIKey":"MHTSJSRDFXZFHQ-UHFFFAOYSA-N","Average Mass":161.22,"Monoisotopic Mass":161.02992}
{"CAS":"63291-47-4","Substance Name":"QUINOXALINEDIONE","IUPAC Name":"Quinoxaline-2,3-dione","Molecular Formula":"C8H4N2O2","SMILES":"O=C1N=C2C=CC=CC2=NC1=O","InChI":"InChI=1S/C8H4N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H","InChIKey":"SEPKUNXLGWMPHL-UHFFFAOYSA-N","Average Mass":160.132,"Monoisotopic Mass":160.02728}
{"CAS":"25189-55-3","Substance Name":"2-Propenamide, N-(1-methylethyl)-, homopolymer"}
{"CAS":"15519-28-5","Substance Name":"Cesium bicarbonate","IUPAC Name":"Caesium hydrogen carbonate","Molecular Formula":"CHCsO3","SMILES":"[Cs+].OC([O-])=O","InChI":"InChI=1S/CH2O3.Cs/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1","InChIKey":"ZMCUDHNSHCRDBT-UHFFFAOYSA-M","Average Mass":193.921,"Monoisotopic Mass":193.89802}
{"CAS":"484-57-1","Substance Name":"Muramic acid","IUPAC Name":"2-Amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose","Molecular Formula":"C9H17NO7","SMILES":"C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O","InChI":"InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1","InChIKey":"MSFSPUZXLOGKHJ-PGYHGBPZSA-N","Average Mass":251.235,"Monoisotopic Mass":251.1005}
{"CAS":"2162-44-9","Substance Name":"Clostebol propionate","IUPAC Name":"4-Chloro-3-oxoandrost-4-en-17beta-yl propanoate","Molecular Formula":"C22H31ClO3","SMILES":"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C22H31ClO3/c1-4-19(25)26-18-8-7-14-13-5-6-16-20(23)17(24)10-12-21(16,2)15(13)9-11-22(14,18)3/h13-15,18H,4-12H2,1-3H3/t13-,14-,15-,18-,21+,22-/m0/s1","InChIKey":"WNUBDFJMQBMNQB-DXODLALXSA-N","Average Mass":378.94,"Monoisotopic Mass":378.19617}
{"CAS":"306296-47-9","Substance Name":"Vicriviroc","IUPAC Name":"(4,6-Dimethylpyrimidin-5-yl){4-[(3S)-4-{(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl}methanone","Molecular Formula":"C28H38F3N5O2","SMILES":"[H][C@@](COC)(N1CCN(C[C@]1([H])C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C1=CC=C(C=C1)C(F)(F)F","InChI":"InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1","InChIKey":"CNPVJJQCETWNEU-CYFREDJKSA-N","Average Mass":533.64,"Monoisotopic Mass":533.29776}
{"CAS":"207740-33-8","Substance Name":"2C-T-21","IUPAC Name":"2-{4-[(2-Fluoroethyl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine","Molecular Formula":"C12H18FNO2S","SMILES":"COC1=CC(SCCF)=C(OC)C=C1CCN","InChI":"InChI=1S/C12H18FNO2S/c1-15-10-8-12(17-6-4-13)11(16-2)7-9(10)3-5-14/h7-8H,3-6,14H2,1-2H3","InChIKey":"ZBUUUKBTOCTOPW-UHFFFAOYSA-N","Average Mass":259.34,"Monoisotopic Mass":259.10423}
{"CAS":"14154-09-7","Substance Name":"Manganese(2+) phosphate","IUPAC Name":"Manganese(2+) phosphate (3/2)","Molecular Formula":"Mn3O8P2","SMILES":"[Mn++].[Mn++].[Mn++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O","InChI":"InChI=1S/3Mn.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6","InChIKey":"ZKCBQOQPFCSEFF-UHFFFAOYSA-H","Average Mass":354.754,"Monoisotopic Mass":354.72097}
{"CAS":"109-65-9","Substance Name":"1-Bromobutane","IUPAC Name":"1-Bromobutane","Molecular Formula":"C4H9Br","SMILES":"CCCCBr","InChI":"InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3","InChIKey":"MPPPKRYCTPRNTB-UHFFFAOYSA-N","Average Mass":137.02,"Monoisotopic Mass":135.98876}
{"CAS":"55881-07-7","Substance Name":"Midecamycin acetate","IUPAC Name":"(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(Acetyloxy)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4-(acetyloxy)-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-me\nthoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl propanoate (non-preferred name)","Molecular Formula":"C45H71NO17","SMILES":"CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)OC(C)=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C","InChI":"InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1","InChIKey":"GQNZGCARKRHPOH-RQIKCTSVSA-N","Average Mass":898.053,"Monoisotopic Mass":897.4722}
{"CAS":"8068-83-5","Substance Name":"Zinc oxide-eugenol mixture"}
{"CAS":"91995-59-4","Substance Name":"Distillates, wood-tar"}
{"CAS":"498-21-5","Substance Name":"Methylsuccinic acid","IUPAC Name":"2-Methylbutanedioic acid","Molecular Formula":"C5H8O4","SMILES":"CC(CC(O)=O)C(O)=O","InChI":"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","InChIKey":"WXUAQHNMJWJLTG-UHFFFAOYSA-N","Average Mass":132.115,"Monoisotopic Mass":132.04226}
{"CAS":"142861-00-5","Substance Name":"Herboxidiene","Molecular Formula":"C25H42O6","SMILES":"CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)\\C=C\\C=C(/C)[C@H]1O[C@@H](CC(O)=O)CC[C@@H]1C","InChI":"InChI=1/C25H42O6/c1-15(14-25(6)24(31-25)18(4)23(29-7)19(5)26)9-8-10-16(2)22-17(3)11-12-20(30-22)13-21(27)28/h8-10,15,17-20,22-24,26H,11-14H2,1-7H3,(H,27,28)/b9-8+,16-10+/t15-,17+,18-,19-,20-,22-,23-,24-,25-/s2","InChIKey":"ISZXEMUWHQLLTC-RKFDINODNA-N","Average Mass":438.605,"Monoisotopic Mass":438.29814}
{"CAS":"95999-12-5","Substance Name":"(1S,2R)-1,2,3,4-Tetrahydro-5-methoxy-1-methyl-N,N-dipropyl-2-naphthalenamine","IUPAC Name":"(1S,2R)-5-Methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine","Molecular Formula":"C18H29NO","SMILES":"CCCN(CCC)[C@@H]1CCC2=C(C=CC=C2OC)[C@@H]1C","InChI":"InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3/t14-,17+/m0/s1","InChIKey":"BTOJYCTUJJHANF-WMLDXEAASA-N","Average Mass":275.436,"Monoisotopic Mass":275.22492}
{"CAS":"501081-38-5","Substance Name":"FGI-106","Molecular Formula":"C28H38N6","SMILES":"CN(C)CCCNC1=CC(C)=NC2=C1C=CC1=C2C=CC2=C1N=C(C)C=C2NCCCN(C)C","InChI":"InChI=1S/C28H38N6/c1-19-17-25(29-13-7-15-33(3)4)23-11-10-22-21(27(23)31-19)9-12-24-26(18-20(2)32-28(22)24)30-14-8-16-34(5)6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,31)(H,30,32)","InChIKey":"WJUPENLNVUCETH-UHFFFAOYSA-N","Average Mass":458.654,"Monoisotopic Mass":458.31579}
{"CAS":"458-37-7","Substance Name":"Curcumin","IUPAC Name":"(1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione","Molecular Formula":"C21H20O6","SMILES":"COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC=C(O)C(OC)=C2)=CC=C1O","InChI":"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+","InChIKey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","Average Mass":368.385,"Monoisotopic Mass":368.12599}
{"CAS":"4430-97-1","Substance Name":"L-DOPAQUINONE","IUPAC Name":"3-(3,4-Dioxocyclohexa-1,5-dien-1-yl)-L-alanine","Molecular Formula":"C9H9NO4","SMILES":"N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O","InChI":"InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1","InChIKey":"AHMIDUVKSGCHAU-LURJTMIESA-N","Average Mass":195.174,"Monoisotopic Mass":195.05316}
{"CAS":"27262-47-1","Substance Name":"Levobupivacaine","IUPAC Name":"(2S)-1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide","Molecular Formula":"C18H28N2O","SMILES":"CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C","InChI":"InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1","InChIKey":"LEBVLXFERQHONN-INIZCTEOSA-N","Average Mass":288.435,"Monoisotopic Mass":288.22016}
{"CAS":"695213-59-3","Substance Name":"SDB-006","IUPAC Name":"N-Benzyl-1-pentyl-1H-indole-3-carboxamide","Molecular Formula":"C21H24N2O","SMILES":"CCCCCN1C=C(C(=O)NCC2=CC=CC=C2)C2=C1C=CC=C2","InChI":"InChI=1S/C21H24N2O/c1-2-3-9-14-23-16-19(18-12-7-8-13-20(18)23)21(24)22-15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3,(H,22,24)","InChIKey":"OLACYTSBFXCDOH-UHFFFAOYSA-N","Average Mass":320.436,"Monoisotopic Mass":320.18886}
{"CAS":"1154757-24-0","Substance Name":"Plazomicin","Molecular Formula":"C25H48N6O10","SMILES":"[H][C@]1(O[C@@H]2[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@H](O[C@@]3([H])OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)OC(CNCCO)=CC[C@H]1N","InChI":"InChI=1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1","InChIKey":"IYDYFVUFSPQPPV-PEXOCOHZSA-N","Average Mass":592.691,"Monoisotopic Mass":592.34319}
{"CAS":"151-50-8","Substance Name":"Potassium cyanide","IUPAC Name":"Potassium cyanide","Molecular Formula":"CKN","SMILES":"[K+].[C-]#N","InChI":"InChI=1S/CN.K/c1-2;/q-1;+1","InChIKey":"NNFCIKHAZHQZJG-UHFFFAOYSA-N","Average Mass":65.116,"Monoisotopic Mass":64.96678}
{"CAS":"36364-49-5","Substance Name":"Imidazole salicylate","IUPAC Name":"2-Hydroxybenzoic acid--1H-imidazole (1/1)","Molecular Formula":"C10H10N2O3","SMILES":"N1C=CN=C1.OC(=O)C1=CC=CC=C1O","InChI":"InChI=1S/C7H6O3.C3H4N2/c8-6-4-2-1-3-5(6)7(9)10;1-2-5-3-4-1/h1-4,8H,(H,9,10);1-3H,(H,4,5)","InChIKey":"XCHHJFVNQPPLJK-UHFFFAOYSA-N","Average Mass":206.201,"Monoisotopic Mass":206.06914}
{"CAS":"36193-36-9","Substance Name":"3a-Ethyl-1,2,3,3a,4,5-hexahydroindolizino[8,1-ef][1]benzazonin-6-ol","IUPAC Name":"3a-Ethyl-1,2,3,3a,4,5-hexahydroindolizino[8,1-ef][1]benzazonin-6-ol","Molecular Formula":"C19H22N2O","SMILES":"CCC12CCCN3C=CC(=C13)C1=CC=CC=C1N=C(O)CC2","InChI":"InChI=1S/C19H22N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,13H,2,5,8,10-12H2,1H3,(H,20,22)","InChIKey":"VLQAFTDOIRUYSZ-UHFFFAOYSA-N","Average Mass":294.398,"Monoisotopic Mass":294.17321}
{"CAS":"513-77-9","Substance Name":"Carbonic acid, barium salt (1:1)","IUPAC Name":"Barium carbonate","Molecular Formula":"CBaO3","SMILES":"[Ba++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"AYJRCSIUFZENHW-UHFFFAOYSA-L","Average Mass":197.335,"Monoisotopic Mass":197.88999}
{"CAS":"136534-45-7","Substance Name":"Piperazine, 1-(3-chlorophenyl)-4-(2-phenylethyl)-, hydrochloride (1:1)","Molecular Formula":"C18H21ClN2","SMILES":"ClC1=CC=CC(=C1)N1CCN(CCC2=CC=CC=C2)CC1","InChI":"InChI=1S/C18H21ClN2/c19-17-7-4-8-18(15-17)21-13-11-20(12-14-21)10-9-16-5-2-1-3-6-16/h1-8,15H,9-14H2","InChIKey":"NKMGWZZAFWDLFG-UHFFFAOYSA-N","Average Mass":300.83,"Monoisotopic Mass":300.13933}
{"CAS":"38522-51-9","Substance Name":"Pentarane A","IUPAC Name":"(4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-Acetyl-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadecahydro-2H-indeno[2,1-a]phenanthren-2-one","Molecular Formula":"C25H36O2","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(CCCC2)C(C)=O","InChI":"InChI=1S/C25H36O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h14,18,20-22H,4-13,15H2,1-3H3/t18-,20-,21+,22+,23+,24+,25+/m1/s1","InChIKey":"QRVBGQLTPQQFJY-IEHCJHDVSA-N","Average Mass":368.561,"Monoisotopic Mass":368.27153}
{"CAS":"38964-88-4","Substance Name":"Phenytoin-3-norvaline","IUPAC Name":"5-(2,5-Dioxo-4,4-diphenylimidazolidin-1-yl)norvaline","Molecular Formula":"C20H21N3O4","SMILES":"NC(CCCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O","InChI":"InChI=1/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)","InChIKey":"PAJBBDCZSMDSFL-UHFFFAOYSA-N","Average Mass":367.405,"Monoisotopic Mass":367.15321}
{"CAS":"188196-22-7","Substance Name":"Frakefamide","Molecular Formula":"C30H34FN5O5","SMILES":"C[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","InChI":"InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1","InChIKey":"GTPHQORJKFJIRB-JTQLPTLWSA-N","Average Mass":563.63,"Monoisotopic Mass":563.2544}
{"CAS":"513-35-9","Substance Name":"2-Methyl-2-butene","IUPAC Name":"2-Methylbut-2-ene","Molecular Formula":"C5H10","SMILES":"CC=C(C)C","InChI":"InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3","InChIKey":"BKOOMYPCSUNDGP-UHFFFAOYSA-N","Average Mass":70.135,"Monoisotopic Mass":70.07825}
{"CAS":"1401-69-0","Substance Name":"Tylosin","IUPAC Name":"[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1\n1-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside","Molecular Formula":"C46H77NO17","SMILES":"[H][C@@]1(C[C@@](C)(O)[C@@H](O)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)[C@H](O)[C@H]1N(C)C","InChI":"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1","InChIKey":"WBPYTXDJUQJLPQ-VMXQISHHSA-N","Average Mass":916.112,"Monoisotopic Mass":915.51915}
{"CAS":"816-90-0","Substance Name":"Formimino-L-glutamic acid","IUPAC Name":"N-(Iminomethyl)-L-glutamic acid","Molecular Formula":"C6H10N2O4","SMILES":"OC(=O)CC[C@H](NC=N)C(O)=O","InChI":"InChI=1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/s2","InChIKey":"NRXIKWMTVXPVEF-SGAVLPGINA-N","Average Mass":174.156,"Monoisotopic Mass":174.06406}
{"CAS":"82571-53-7","Substance Name":"Ozagrel","IUPAC Name":"(2E)-3-{4-[(1H-Imidazol-1-yl)methyl]phenyl}prop-2-enoic acid","Molecular Formula":"C13H12N2O2","SMILES":"OC(=O)\\C=C\\C1=CC=C(CN2C=CN=C2)C=C1","InChI":"InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+","InChIKey":"SHZKQBHERIJWAO-AATRIKPKSA-N","Average Mass":228.251,"Monoisotopic Mass":228.08988}
{"CAS":"74050-98-9","Substance Name":"Ketanserin","IUPAC Name":"3-{2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione","Molecular Formula":"C22H22FN3O3","SMILES":"FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1","InChI":"InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)","InChIKey":"FPCCSQOGAWCVBH-UHFFFAOYSA-N","Average Mass":395.434,"Monoisotopic Mass":395.16452}
{"CAS":"116-29-0","Substance Name":"Tetradifon","IUPAC Name":"1,2,4-Trichloro-5-(4-chlorobenzene-1-sulfonyl)benzene","Molecular Formula":"C12H6Cl4O2S","SMILES":"ClC1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(Cl)C=C1Cl","InChI":"InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H","InChIKey":"MLGCXEBRWGEOQX-UHFFFAOYSA-N","Average Mass":356.04,"Monoisotopic Mass":353.88426}
{"CAS":"1406-66-2","Substance Name":"Tocopherols"}
{"CAS":"10402-90-1","Substance Name":"Eprazinone","IUPAC Name":"3-[4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one","Molecular Formula":"C24H32N2O2","SMILES":"CCOC(CN1CCN(CC(C)C(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3","InChIKey":"BSHWLCACYCVCJE-UHFFFAOYSA-N","Average Mass":380.532,"Monoisotopic Mass":380.24638}
{"CAS":"13864-01-2","Substance Name":"Lanthanum hydride (LaH3)","Molecular Formula":"H3La","SMILES":"[H][La]([H])[H]","InChI":"InChI=1S/La.3H","InChIKey":"YFZDBSDWYVQZKG-UHFFFAOYSA-N","Average Mass":141.929,"Monoisotopic Mass":141.92984}
{"CAS":"12164-94-2","Substance Name":"Ammonium azide","IUPAC Name":"Triaza-1,2-dien-2-ium-1-ide--ammonia (1/1)","Molecular Formula":"H4N4","SMILES":"N.N=[N+]=[N-]","InChI":"InChI=1S/HN3.H3N/c1-3-2;/h1H;1H3","InChIKey":"MXZUDRZKSUUQRR-UHFFFAOYSA-N","Average Mass":60.06,"Monoisotopic Mass":60.0436}
{"CAS":"34562-97-5","Substance Name":"Nicotinoyl-GABA","IUPAC Name":"4-[(Pyridine-3-carbonyl)amino]butanoic acid","Molecular Formula":"C10H12N2O3","SMILES":"OC(=O)CCCNC(=O)C1=CN=CC=C1","InChI":"InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)","InChIKey":"NAJVRARAUNYNDX-UHFFFAOYSA-N","Average Mass":208.217,"Monoisotopic Mass":208.08479}
{"CAS":"155798-07-5","Substance Name":"Ioflupane I 123","IUPAC Name":"Methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-[4-(~123~I)iodophenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate","Molecular Formula":"C18H23F[123I]NO2","SMILES":"COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C([123I])C=C1)N2CCCF","InChI":"InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4","InChIKey":"HXWLAJVUJSVENX-HFIFKADTSA-N","Average Mass":427.291,"Monoisotopic Mass":427.07688}
{"CAS":"2530-97-4","Substance Name":"Xanthinol","IUPAC Name":"7-{2-Hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C13H21N5O4","SMILES":"CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C","InChI":"InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3","InChIKey":"DSFGXPJYDCSWTA-UHFFFAOYSA-N","Average Mass":311.342,"Monoisotopic Mass":311.15935}
{"CAS":"3563-36-8","Substance Name":"Sesquimustard","IUPAC Name":"1,2-Bis[(2-chloroethyl)sulfanyl]ethane","Molecular Formula":"C6H12Cl2S2","SMILES":"ClCCSCCSCCCl","InChI":"InChI=1S/C6H12Cl2S2/c7-1-3-9-5-6-10-4-2-8/h1-6H2","InChIKey":"AMGNHZVUZWILSB-UHFFFAOYSA-N","Average Mass":219.18,"Monoisotopic Mass":217.97575}
{"CAS":"3041-16-5","Substance Name":"Dioxanone","Molecular Formula":"C4H6O3","SMILES":"O=C1COCCO1","InChI":"InChI=1S/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2","InChIKey":"VPVXHAANQNHFSF-UHFFFAOYSA-N","Average Mass":102.089,"Monoisotopic Mass":102.03169}
{"CAS":"84573-16-0","Substance Name":"Rocaglamide","IUPAC Name":"(1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide","Molecular Formula":"C29H31NO7","SMILES":"COC1=CC=C(C=C1)[C@@]12OC3=CC(OC)=CC(OC)=C3[C@]1(O)[C@H](O)[C@@H]([C@H]2C1=CC=CC=C1)C(=O)N(C)C","InChI":"InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1","InChIKey":"DAPAQENNNINUPW-IDAMAFBJSA-N","Average Mass":505.567,"Monoisotopic Mass":505.21005}
{"CAS":"495-61-4","Substance Name":"beta-Bisabolene","IUPAC Name":"(4S)-1-Methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene","Molecular Formula":"C15H24","SMILES":"CC(C)=CCCC(=C)[C@H]1CCC(C)=CC1","InChI":"InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1","InChIKey":"XZRVRYFILCSYSP-OAHLLOKOSA-N","Average Mass":204.357,"Monoisotopic Mass":204.1878}
{"CAS":"1477-40-3","Substance Name":"Levomethadyl acetate","IUPAC Name":"(3S,6S)-6-(Dimethylamino)-4,4-diphenylheptan-3-yl acetate","Molecular Formula":"C23H31NO2","SMILES":"CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1","InChIKey":"XBMIVRRWGCYBTQ-AVRDEDQJSA-N","Average Mass":353.506,"Monoisotopic Mass":353.23548}
{"CAS":"52775-76-5","Substance Name":"1,5-Dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid","IUPAC Name":"1,5-Dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid","Molecular Formula":"C9H10O4","SMILES":"CC12OC1(C)C(=O)C(=C)C2C(O)=O","InChI":"InChI=1S/C9H10O4/c1-4-5(7(11)12)8(2)9(3,13-8)6(4)10/h5H,1H2,2-3H3,(H,11,12)","InChIKey":"HBECYYFDLZZMPL-UHFFFAOYSA-N","Average Mass":182.175,"Monoisotopic Mass":182.05791}
{"CAS":"1202-34-2","Substance Name":"2-Pyridinamine, N-2-pyridinyl-","IUPAC Name":"N-(Pyridin-2-yl)pyridin-2-amine","Molecular Formula":"C10H9N3","SMILES":"N(C1=CC=CC=N1)C1=CC=CC=N1","InChI":"InChI=1S/C10H9N3/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8H,(H,11,12,13)","InChIKey":"HMMPCBAWTWYFLR-UHFFFAOYSA-N","Average Mass":171.203,"Monoisotopic Mass":171.07965}
{"CAS":"517-88-4","Substance Name":"(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-naphthoquinone","Molecular Formula":"C16H16O5","SMILES":"CC(C)=CC[C@H](O)C1=CC(=O)C2=C(C(O)=CC=C2O)C1=O","InChI":"InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1","InChIKey":"NEZONWMXZKDMKF-JTQLQIEISA-N","Average Mass":288.299,"Monoisotopic Mass":288.09977}
{"CAS":"20315-25-7","Substance Name":"Procyanidin B1","Molecular Formula":"C30H26O12","SMILES":"O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1","InChI":"InChI=1/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/s2","InChIKey":"XFZJEEAOWLFHDH-QYWHNURQNA-N","Average Mass":578.526,"Monoisotopic Mass":578.14243}
{"CAS":"1245-13-2","Substance Name":"[2,2'-Biquinoline]-4,4'-dicarboxylic acid","IUPAC Name":"[2,2'-Biquinoline]-4,4'-dicarboxylic acid","Molecular Formula":"C20H12N2O4","SMILES":"OC(=O)C1=CC(=NC2=CC=CC=C12)C1=CC(C(O)=O)=C2C=CC=CC2=N1","InChI":"InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)","InChIKey":"AFYNADDZULBEJA-UHFFFAOYSA-N","Average Mass":344.326,"Monoisotopic Mass":344.07971}
{"CAS":"53755-03-6","Substance Name":"cis-Clovamide","Molecular Formula":"C18H17NO7","SMILES":"OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)NC(=O)\\C=C/C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3-/t12-/m0/s1","InChIKey":"GPZFXSWMDFBRGS-RYBZSIHZSA-N","Average Mass":359.334,"Monoisotopic Mass":359.1005}
{"CAS":"4075-96-1","Substance Name":"N,N-Dimethylamphetamine","IUPAC Name":"N,N-Dimethyl-1-phenylpropan-2-amine","Molecular Formula":"C11H17N","SMILES":"CC(CC1=CC=CC=C1)N(C)C","InChI":"InChI=1/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3","InChIKey":"OBDSVYOSYSKVMX-UHFFFAOYSA-N","Average Mass":163.264,"Monoisotopic Mass":163.1361}
{"CAS":"111-78-4","Substance Name":"1,5-Cyclooctadiene","IUPAC Name":"(1Z,5Z)-Cycloocta-1,5-diene","Molecular Formula":"C8H12","SMILES":"C1C\\C=C/CC\\C=C/1","InChI":"InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-","InChIKey":"VYXHVRARDIDEHS-QGTKBVGQSA-N","Average Mass":108.184,"Monoisotopic Mass":108.0939}
{"CAS":"269718-83-4","Substance Name":"7-(4-Methylpiperazin-1-yl)-1,3-benzoxazol-2-ol--hydrogen chloride (1/1)","IUPAC Name":"7-(4-Methylpiperazin-1-yl)-1,3-benzoxazol-2-ol--hydrogen chloride (1/1)","Molecular Formula":"C12H16ClN3O2","SMILES":"Cl.CN1CCN(CC1)C1=CC=CC2=C1OC(O)=N2","InChI":"InChI=1S/C12H15N3O2.ClH/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9;/h2-4H,5-8H2,1H3,(H,13,16);1H","InChIKey":"NQRIKTDKFHAOKC-UHFFFAOYSA-N","Average Mass":269.73,"Monoisotopic Mass":269.0931}
{"CAS":"627490-01-1","Substance Name":"3-Amino-4-((2-((dimethylamino)methyl)phenyl)thio)-benzonitrile","Molecular Formula":"C16H17N3S","SMILES":"CN(C)CC1=CC=CC=C1SC1=CC=C(C=C1N)C#N","InChI":"InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3","InChIKey":"UVWLEPXXYOYDGR-UHFFFAOYSA-N","Average Mass":283.39,"Monoisotopic Mass":283.11432}
{"CAS":"2315-97-1","Substance Name":"10,10'-dimethyl-9,9'-biacridinium nitrate","IUPAC Name":"10,10'-Dimethyl-9,9'-biacridin-10-ium dinitrate","Molecular Formula":"C28H22N4O6","SMILES":"[O-][N+]([O-])=O.[O-][N+]([O-])=O.C[N+]1=C2C=CC=CC2=C(C2=CC=CC=C12)C1=C2C=CC=CC2=[N+](C)C2=CC=CC=C12","InChI":"InChI=1S/C28H22N2.2NO3/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28;2*2-1(3)4/h3-18H,1-2H3;;/q+2;2*-1","InChIKey":"KNJDBYZZKAZQNG-UHFFFAOYSA-N","Average Mass":510.506,"Monoisotopic Mass":510.15393}
{"CAS":"33497-30-2","Substance Name":"Sodium perbromate","IUPAC Name":"Sodium perbromate","Molecular Formula":"BrNaO4","SMILES":"[Na+].[O-][Br](=O)(=O)=O","InChI":"InChI=1S/BrHO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","InChIKey":"CLURAKRVQIPBCC-UHFFFAOYSA-M","Average Mass":166.89,"Monoisotopic Mass":165.88777}
{"CAS":"1620486-68-1","Substance Name":"Ledipasvir-Sofosbuvir","Molecular Formula":"C71H83F3N11O15P","SMILES":"CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1.[H][C@]1([C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C)C1=NC2=CC=C(C=C2N1)C1=CC=C2C3=CC=C(C=C3C(F)(F)C2=C1)C1=CN=C(N1)[C@@H]1CC2(CC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)C","InChI":"InChI=1S/C49H54F2N8O6.C22H29FN3O9P/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6;1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63);5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t29-,30+,38-,39-,40-,41-;14-,16+,18+,20+,22+,36?/m00/s1","InChIKey":"YWRYBUCQWKGONV-ASFVJXLZSA-N","Average Mass":1418.476,"Monoisotopic Mass":1417.57598}
{"CAS":"122836-35-5","Substance Name":"Sulfentrazone","IUPAC Name":"N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide","Molecular Formula":"C11H10Cl2F2N4O3S","SMILES":"CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl","InChI":"InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3","InChIKey":"OORLZFUTLGXMEF-UHFFFAOYSA-N","Average Mass":387.18,"Monoisotopic Mass":385.98187}
{"CAS":"70-29-1","Substance Name":"Diethyl sulfoxide","IUPAC Name":"(Ethanesulfinyl)ethane","Molecular Formula":"C4H10OS","SMILES":"CCS(=O)CC","InChI":"InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3","InChIKey":"CCAFPWNGIUBUSD-UHFFFAOYSA-N","Average Mass":106.18,"Monoisotopic Mass":106.04524}
{"CAS":"3486-35-9","Substance Name":"Zinc carbonate","IUPAC Name":"Zinc carbonate","Molecular Formula":"CO3Zn","SMILES":"[Zn++].[O-]C([O-])=O","InChI":"InChI=1S/CH2O3.Zn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2","InChIKey":"FMRLDPWIRHBCCC-UHFFFAOYSA-L","Average Mass":125.39,"Monoisotopic Mass":123.91389}
{"CAS":"124378-77-4","Substance Name":"Enadoline","IUPAC Name":"2-(1-Benzofuran-4-yl)-N-methyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide","Molecular Formula":"C24H32N2O3","SMILES":"CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)CC1=CC=CC2=C1C=CO2","InChI":"InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1","InChIKey":"JMBYBVLCYODBJQ-HFMPRLQTSA-N","Average Mass":396.531,"Monoisotopic Mass":396.24129}
{"CAS":"12067-76-4","Substance Name":"Tungsten telluride (WTe2)","IUPAC Name":"Bis(tellurido)tungsten","Molecular Formula":"Te2W","SMILES":"[Te]=[W]=[Te]","InChI":"InChI=1S/2Te.W","InChIKey":"WFGOJOJMWHVMAP-UHFFFAOYSA-N","Average Mass":439.04,"Monoisotopic Mass":443.76338}
{"CAS":"2784-73-8","Substance Name":"6-O-Monoacetylmorphine","IUPAC Name":"3-Hydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-yl acetate","Molecular Formula":"C19H21NO4","SMILES":"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)=C35","InChI":"InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1","InChIKey":"JJGYGPZNTOPXGV-SSTWWWIQSA-N","Average Mass":327.38,"Monoisotopic Mass":327.14706}
{"CAS":"13765-25-8","Substance Name":"Europium fluoride (EuF3)","IUPAC Name":"Europium(3+) trifluoride","Molecular Formula":"EuF3","SMILES":"F[Eu](F)F","InChI":"InChI=1S/Eu.3FH/h;3*1H/q+3;;;/p-3","InChIKey":"HPNURIVGONRLQI-UHFFFAOYSA-K","Average Mass":208.959,"Monoisotopic Mass":209.91645}
{"CAS":"489-35-0","Substance Name":"3,5,7,8,3',4'-Hexahydroxyflavone","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-1-benzopyran-4-one","Molecular Formula":"C15H10O8","SMILES":"OC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C(O)=C2O1","InChI":"InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H","InChIKey":"YRRAGUMVDQQZIY-UHFFFAOYSA-N","Average Mass":318.237,"Monoisotopic Mass":318.03757}
{"CAS":"104040-78-0","Substance Name":"Flazasulfuron","IUPAC Name":"N-[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]-3-(trifluoromethyl)pyridine-2-sulfonamide","Molecular Formula":"C13H12F3N5O5S","SMILES":"COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F)=N1","InChI":"InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)","InChIKey":"HWATZEJQIXKWQS-UHFFFAOYSA-N","Average Mass":407.32,"Monoisotopic Mass":407.05112}
{"CAS":"1982-47-4","Substance Name":"Chloroxuron","IUPAC Name":"N'-[4-(4-Chlorophenoxy)phenyl]-N,N-dimethylurea","Molecular Formula":"C15H15ClN2O2","SMILES":"CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)","InChIKey":"IVUXTESCPZUGJC-UHFFFAOYSA-N","Average Mass":290.75,"Monoisotopic Mass":290.0822}
{"CAS":"15302-18-8","Substance Name":"Formetorex","IUPAC Name":"N-(1-Phenylpropan-2-yl)formamide","Molecular Formula":"C10H13NO","SMILES":"CC(CC1=CC=CC=C1)NC=O","InChI":"InChI=1S/C10H13NO/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,11,12)","InChIKey":"SGSYPSYCGPLSML-UHFFFAOYSA-N","Average Mass":163.22,"Monoisotopic Mass":163.09971}
{"CAS":"328947-93-9","Substance Name":"LGD-2226","IUPAC Name":"6-[Bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one","Molecular Formula":"C14H9F9N2O","SMILES":"FC(F)(F)CN(CC(F)(F)F)C1=CC2=C(NC(=O)C=C2C(F)(F)F)C=C1","InChI":"InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)","InChIKey":"ULBPQWIGZUGPHU-UHFFFAOYSA-N","Average Mass":392.225,"Monoisotopic Mass":392.05712}
{"CAS":"23777-55-1","Substance Name":"Methyldiborane(6)","Molecular Formula":"CH8B2","SMILES":"B[H].[H]BC","InChI":"InChI=1S/CH5B.BH3/c1-2;/h2H2,1H3;1H3","InChIKey":"RKENQDXJKDMDAY-UHFFFAOYSA-N","Average Mass":41.7,"Monoisotopic Mass":42.08121}
{"CAS":"16853-85-3","Substance Name":"Lithium aluminium hydride","Molecular Formula":"AlH4Li","SMILES":"[Li+].[H-][Al+3]([H-])([H-])[H-]","InChI":"InChI=1S/Al.Li.4H/q-1;+1;;;;","InChIKey":"OCZDCIYGECBNKL-UHFFFAOYSA-N","Average Mass":37.95,"Monoisotopic Mass":38.02884}
{"CAS":"61789-31-9","Substance Name":"Fatty acids, coco, sodium salts"}
{"CAS":"129639-79-8","Substance Name":"Abafungin","IUPAC Name":"N-{4-[2-(2,4-Dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}-1,3-diazinan-2-imine","Molecular Formula":"C21H22N4OS","SMILES":"CC1=CC(C)=C(OC2=CC=CC=C2C2=CSC(N=C3NCCCN3)=N2)C=C1","InChI":"InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)","InChIKey":"TYBHXIFFPVFXQW-UHFFFAOYSA-N","Average Mass":378.49,"Monoisotopic Mass":378.15143}
{"CAS":"4033-27-6","Substance Name":"Dihydrofolic acid","Molecular Formula":"C19H21N7O6","SMILES":"NC1=NC(O)=C2N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=N1","InChI":"InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1","InChIKey":"OZRNSSUDZOLUSN-LBPRGKRZSA-N","Average Mass":443.42,"Monoisotopic Mass":443.15533}
{"CAS":"37112-31-5","Substance Name":"levoglucosenone","IUPAC Name":"6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one","Molecular Formula":"C6H6O3","SMILES":"O=C1C=CC2COC1O2","InChI":"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","InChIKey":"HITOXZPZGPXYHY-UHFFFAOYSA-N","Average Mass":126.111,"Monoisotopic Mass":126.03169}
{"CAS":"921-62-0","Substance Name":"6-Phospho-D-gluconic acid","IUPAC Name":"6-O-Phosphono-D-gluconic acid","Molecular Formula":"C6H13O10P","SMILES":"O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","InChI":"InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1","InChIKey":"BIRSGZKFKXLSJQ-SQOUGZDYSA-N","Average Mass":276.134,"Monoisotopic Mass":276.02463}
{"CAS":"68155-66-8","Substance Name":"1-(2,3,8,8-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)ethan-1-one","IUPAC Name":"1-(2,3,8,8-Tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)ethan-1-one","Molecular Formula":"C16H26O","SMILES":"CC1C=C2CCCC(C)(C)C2CC1(C)C(C)=O","InChI":"InChI=1/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h9,11,14H,6-8,10H2,1-5H3","InChIKey":"NOMWSTMYQKABST-UHFFFAOYSA-N","Average Mass":234.383,"Monoisotopic Mass":234.19836}
{"CAS":"51-14-9","Substance Name":"Sesamex","IUPAC Name":"5-{1-[2-(2-Ethoxyethoxy)ethoxy]ethoxy}-2H-1,3-benzodioxole","Molecular Formula":"C15H22O6","SMILES":"CCOCCOCCOC(C)OC1=CC=C2OCOC2=C1","InChI":"InChI=1S/C15H22O6/c1-3-16-6-7-17-8-9-18-12(2)21-13-4-5-14-15(10-13)20-11-19-14/h4-5,10,12H,3,6-9,11H2,1-2H3","InChIKey":"WABPPBHOPMUJHV-UHFFFAOYSA-N","Average Mass":298.335,"Monoisotopic Mass":298.14164}
{"CAS":"13966-29-5","Substance Name":"Uranium 234","IUPAC Name":"(~234~U)Uranium","Molecular Formula":"[234U]","SMILES":"[234U]","InChI":"InChI=1S/U/i1-4","InChIKey":"JFALSRSLKYAFGM-AHCXROLUSA-N","Average Mass":234.04095,"Monoisotopic Mass":234.04095}
{"CAS":"1037210-93-7","Substance Name":"Saridegib","IUPAC Name":"N-[(2S,3R,3'R,3aS,4'aR,6S,6'aR,6'bS,7aR,12'aS,12'bS)-3,6,11',12'b-Tetramethyl-2',3',3a,4,4',4'a,5,5',6,6',6'a,6'b,7,7',7a,8',10',12',12'a,12'b-icosahydro-1'H,3H-spiro[furo[3,2-b]pyridine-2,9'-naphtho[\n2,1-a]azulen]-3'-yl]methanesulfonamide","Molecular Formula":"C29H48N2O3S","SMILES":"C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC2=C(C)C1)NS(C)(=O)=O","InChI":"InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1","InChIKey":"HZLFFNCLTRVYJG-WWGOJCOQSA-N","Average Mass":504.77,"Monoisotopic Mass":504.33857}
{"CAS":"16940-81-1","Substance Name":"Hexafluorophosphoric acid","Molecular Formula":"F6HP","SMILES":"[H+].[F-][P+5]([F-])([F-])([F-])([F-])[F-]","InChI":"InChI=1S/F6P/c1-7(2,3,4,5)6/q-1/p+1","InChIKey":"LJQLCJWAZJINEB-UHFFFAOYSA-O","Average Mass":145.972,"Monoisotopic Mass":145.97201}
{"CAS":"103-63-9","Substance Name":"Phenethyl bromide","IUPAC Name":"(2-Bromoethyl)benzene","Molecular Formula":"C8H9Br","SMILES":"BrCCC1=CC=CC=C1","InChI":"InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2","InChIKey":"WMPPDTMATNBGJN-UHFFFAOYSA-N","Average Mass":185.064,"Monoisotopic Mass":183.98876}
{"CAS":"41781-86-6","Substance Name":"Estradiol 3-tetrahydropyranyl ether","IUPAC Name":"3-[(Oxan-2-yl)oxy]estra-1,3,5(10)-trien-17beta-ol","Molecular Formula":"C23H32O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC3CCCCO3)=C4)[C@@H]1CC[C@@H]2O","InChI":"InChI=1S/C23H32O3/c1-23-12-11-18-17-8-6-16(26-22-4-2-3-13-25-22)14-15(17)5-7-19(18)20(23)9-10-21(23)24/h6,8,14,18-22,24H,2-5,7,9-13H2,1H3/t18-,19-,20+,21+,22?,23+/m1/s1","InChIKey":"BOLMNLJKDBCJIB-CUFSGNDSSA-N","Average Mass":356.506,"Monoisotopic Mass":356.23514}
{"CAS":"1746-01-6","Substance Name":"2,3,7,8-Tetrachlorodibenzo-p-dioxin","IUPAC Name":"2,3,7,8-Tetrachlorooxanthrene","Molecular Formula":"C12H4Cl4O2","SMILES":"ClC1=C(Cl)C=C2OC3=CC(Cl)=C(Cl)C=C3OC2=C1","InChI":"InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H","InChIKey":"HGUFODBRKLSHSI-UHFFFAOYSA-N","Average Mass":321.96,"Monoisotopic Mass":319.89654}
{"CAS":"108-95-2","Substance Name":"Phenol","IUPAC Name":"Phenol","Molecular Formula":"C6H6O","SMILES":"OC1=CC=CC=C1","InChI":"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","InChIKey":"ISWSIDIOOBJBQZ-UHFFFAOYSA-N","Average Mass":94.113,"Monoisotopic Mass":94.04187}
{"CAS":"100-22-1","Substance Name":"N,N,N',N'-Tetramethyl-p-phenylenediamine","IUPAC Name":"N~1~,N~1~,N~4~,N~4~-Tetramethylbenzene-1,4-diamine","Molecular Formula":"C10H16N2","SMILES":"CN(C)C1=CC=C(C=C1)N(C)C","InChI":"InChI=1S/C10H16N2/c1-11(2)9-5-7-10(8-6-9)12(3)4/h5-8H,1-4H3","InChIKey":"CJAOGUFAAWZWNI-UHFFFAOYSA-N","Average Mass":164.252,"Monoisotopic Mass":164.13135}
{"CAS":"87005-03-6","Substance Name":"1-Heptadecene-4,6-diyne-3,9,10-triol","IUPAC Name":"Heptadec-1-ene-4,6-diyne-3,9,10-triol","Molecular Formula":"C17H26O3","SMILES":"CCCCCCCC(O)C(O)CC#CC#CC(O)C=C","InChI":"InChI=1/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3","InChIKey":"RDIMTXDFGHNINN-UHFFFAOYSA-N","Average Mass":278.392,"Monoisotopic Mass":278.1882}
{"CAS":"22760-18-5","Substance Name":"Proquazone","IUPAC Name":"7-Methyl-4-phenyl-1-(propan-2-yl)quinazolin-2(1H)-one","Molecular Formula":"C18H18N2O","SMILES":"CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(C)C=C12","InChI":"InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3","InChIKey":"JTIGKVIOEQASGT-UHFFFAOYSA-N","Average Mass":278.355,"Monoisotopic Mass":278.14191}
{"CAS":"3366-95-8","Substance Name":"Secnidazole","IUPAC Name":"1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol","Molecular Formula":"C7H11N3O3","SMILES":"CC(O)CN1C(C)=NC=C1[N+]([O-])=O","InChI":"InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3","InChIKey":"KPQZUUQMTUIKBP-UHFFFAOYSA-N","Average Mass":185.183,"Monoisotopic Mass":185.08004}
{"CAS":"39461-20-6","Substance Name":"Dithymoquinone","Molecular Formula":"C20H24O4","SMILES":"CC(C)C1=CC(=O)[C@@]2(C)C(C1=O)[C@]1(C)C2C(=O)C(=CC1=O)C(C)C","InChI":"InChI=1S/C20H24O4/c1-9(2)11-7-13(21)19(5)17(15(11)23)20(6)14(22)8-12(10(3)4)16(24)18(19)20/h7-10,17-18H,1-6H3/t17?,18?,19-,20+/m0/s1","InChIKey":"FPRGRROJPRIHJP-GHBBCFCZSA-N","Average Mass":328.408,"Monoisotopic Mass":328.16746}
{"CAS":"1336-36-3","Substance Name":"Polychlorinated biphenyls","SMILES":"[*]C1=C([*])C([*])=C(C([*])=C1[*])C1=C([*])C([*])=C([*])C([*])=C1[*] |$_R1;;;_R1;;_R1;;;_R1;;_R1;;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,5,8,12,20,t:16,RG:_R1={Cl* |$;_AP1$,lp:0:3|},LOG={_R1:;H;>0}|"}
{"CAS":"1307-99-9","Substance Name":"Cobalt(II) selenide","IUPAC Name":"(Selenido)cobalt","Molecular Formula":"CoSe","SMILES":"[Co]=[Se]","InChI":"InChI=1S/Co.Se","InChIKey":"QVYIMIJFGKEJDW-UHFFFAOYSA-N","Average Mass":137.904,"Monoisotopic Mass":138.84972}
{"CAS":"104934-50-1","Substance Name":"Poly(3-hexylthiophene)"}
{"CAS":"13701-59-2","Substance Name":"Barium metaborate","Molecular Formula":"B2BaO4","SMILES":"[Ba++].[O-]B=O.[O-]B=O","InChI":"InChI=1S/2BO2.Ba/c2*2-1-3;/q2*-1;+2","InChIKey":"QBLDFAIABQKINO-UHFFFAOYSA-N","Average Mass":222.94,"Monoisotopic Mass":223.90351}
{"CAS":"NOCAS_1045852","Substance Name":"Germanium(2+) dihydroxide","Molecular Formula":"GeH4O2","SMILES":"[OH-].[OH-].[GeH2++]","InChI":"InChI=1S/GeH2.2H2O/h3*1H2/q+2;;/p-2","InChIKey":"OKRJIFKLCKZGAF-UHFFFAOYSA-L","Average Mass":108.66,"Monoisotopic Mass":109.94231}
{"CAS":"13569-75-0","Substance Name":"Chromium(3+) triiodide","IUPAC Name":"Chromium(3+) triiodide","Molecular Formula":"CrI3","SMILES":"[Cr+3].[I-].[I-].[I-]","InChI":"InChI=1S/Cr.3HI/h;3*1H/q+3;;;/p-3","InChIKey":"PPUZYFWVBLIDMP-UHFFFAOYSA-K","Average Mass":432.7095,"Monoisotopic Mass":432.65392}
{"CAS":"10222-01-2","Substance Name":"2,2-Dibromo-3-nitrilopropionamide","IUPAC Name":"2,2-Dibromo-2-cyanoacetamide","Molecular Formula":"C3H2Br2N2O","SMILES":"NC(=O)C(Br)(Br)C#N","InChI":"InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)","InChIKey":"UUIVKBHZENILKB-UHFFFAOYSA-N","Average Mass":241.87,"Monoisotopic Mass":239.85339}
{"CAS":"2781-85-3","Substance Name":"Cyclopropene","IUPAC Name":"Cyclopropene","Molecular Formula":"C3H4","SMILES":"C1C=C1","InChI":"InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2","InChIKey":"OOXWYYGXTJLWHA-UHFFFAOYSA-N","Average Mass":40.065,"Monoisotopic Mass":40.0313}
{"CAS":"862073-77-6","Substance Name":"Herkinorin","IUPAC Name":"Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(benzoyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate","Molecular Formula":"C28H30O8","SMILES":"COC(=O)[C@@H]1C[C@H](OC(=O)C2=CC=CC=C2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=COC=C1","InChI":"InChI=1S/C28H30O8/c1-27-11-9-18-26(32)36-21(17-10-12-34-15-17)14-28(18,2)23(27)22(29)20(13-19(27)25(31)33-3)35-24(30)16-7-5-4-6-8-16/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1","InChIKey":"PYDQMXRFUVDCHC-XAGHGKQISA-N","Average Mass":494.54,"Monoisotopic Mass":494.19407}
{"CAS":"87625-62-5","Substance Name":"Ptaquiloside","IUPAC Name":"(2'R,3'aR,4'S,7'aR)-4'-Hydroxy-2',4',6'-trimethyl-3'-oxo-2',3',3'a,4'-tetrahydrospiro[cyclopropane-1,5'-inden]-7'a(1'H)-yl beta-D-glucopyranoside","Molecular Formula":"C20H30O8","SMILES":"[H][C@]12C(=O)[C@H](C)C[C@@]1(O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C1(CC1)[C@@]2(C)O","InChI":"InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1","InChIKey":"GPHSJPVUEZFIDE-YVPLJZHISA-N","Average Mass":398.452,"Monoisotopic Mass":398.19407}
{"CAS":"25046-79-1","Substance Name":"Glisoxepide","IUPAC Name":"N-[2-(4-{[(Azepan-1-yl)carbamoyl]sulfamoyl}phenyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide","Molecular Formula":"C20H27N5O5S","SMILES":"CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1","InChI":"InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)","InChIKey":"ZKUDBRCEOBOWLF-UHFFFAOYSA-N","Average Mass":449.53,"Monoisotopic Mass":449.17329}
{"CAS":"13595-81-8","Substance Name":"Aluminum monochloride","Molecular Formula":"AlClH2","SMILES":"[AlH2]Cl","InChI":"InChI=1S/Al.ClH.2H/h;1H;;/q+1;;;/p-1","InChIKey":"SOGXWMAAMKKQCB-UHFFFAOYSA-M","Average Mass":64.45,"Monoisotopic Mass":63.96604}
{"CAS":"447-40-5","Substance Name":"1-(4-Fluorophenyl)-2-(methylamino)propan-1-one)","Molecular Formula":"C10H12FNO","SMILES":"CNC(C)C(=O)C1=CC=C(F)C=C1","InChI":"InChI=1/C10H12FNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3","InChIKey":"MWKQPIROPJSFRI-UHFFFAOYSA-N","Average Mass":181.21,"Monoisotopic Mass":181.09029}
{"CAS":"32385-11-8","Substance Name":"Sisomicin","IUPAC Name":"(1S,2S,3R,4S,6R)-4,6-Diamino-3-{[(3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside","Molecular Formula":"C19H37N5O7","SMILES":"[H][C@]1(O[C@H]2[C@H](N)C[C@H](N)[C@@H](OC3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@](C)(O)[C@H](NC)[C@H]1O","InChI":"InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17?,18-,19+/m1/s1","InChIKey":"URWAJWIAIPFPJE-XQUAXYKCSA-N","Average Mass":447.533,"Monoisotopic Mass":447.2693}
{"CAS":"520-12-7","Substance Name":"Pectolinarigenin","IUPAC Name":"5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C17H14O6","SMILES":"COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O","InChI":"InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3","InChIKey":"GPQLHGCIAUEJQK-UHFFFAOYSA-N","Average Mass":314.293,"Monoisotopic Mass":314.07904}
{"CAS":"87-59-2","Substance Name":"2,3-Xylidine","IUPAC Name":"2,3-Dimethylaniline","Molecular Formula":"C8H11N","SMILES":"CC1=CC=CC(N)=C1C","InChI":"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3","InChIKey":"VVAKEQGKZNKUSU-UHFFFAOYSA-N","Average Mass":121.183,"Monoisotopic Mass":121.08915}
{"CAS":"7755-01-3","Substance Name":"Protopanaxadiol","Molecular Formula":"C30H52O3","SMILES":"[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(O)CCC=C(C)C","InChI":"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1","InChIKey":"PYXFVCFISTUSOO-VUFVRDRTSA-N","Average Mass":460.743,"Monoisotopic Mass":460.39165}
{"CAS":"282089-49-0","Substance Name":"JTE-907","IUPAC Name":"N-[(2H-1,3-Benzodioxol-5-yl)methyl]-7-methoxy-2-oxo-8-(pentyloxy)-1,2-dihydroquinoline-3-carboxamide","Molecular Formula":"C24H26N2O6","SMILES":"CCCCCOC1=C(OC)C=CC2=C1NC(=O)C(=C2)C(=O)NCC1=CC=C2OCOC2=C1","InChI":"InChI=1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,27)(H,26,28)","InChIKey":"GRAJFFFXJYFVOC-UHFFFAOYSA-N","Average Mass":438.48,"Monoisotopic Mass":438.17909}
{"CAS":"204697-37-0","Substance Name":"6-Fluorescein Phosphoramidite","IUPAC Name":"6-{[6-({(2-Cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}oxy)hexyl]carbamoyl}-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthene]-3',6'-diyl bis(2,2-dimethylpropanoate)","Molecular Formula":"C46H58N3O10P","SMILES":"CC(C)N(C(C)C)P(OCCCCCCNC(=O)C1=CC=C2C(=O)OC3(C2=C1)C1=CC=C(OC(=O)C(C)(C)C)C=C1OC1=C3C=CC(OC(=O)C(C)(C)C)=C1)OCCC#N","InChI":"InChI=1/C46H58N3O10P/c1-29(2)49(30(3)4)60(55-25-15-22-47)54-24-14-12-11-13-23-48-40(50)31-16-19-34-37(26-31)46(59-41(34)51)35-20-17-32(56-42(52)44(5,6)7)27-38(35)58-39-28-33(18-21-36(39)46)57-43(53)45(8,9)10/h16-21,26-30H,11-15,23-25H2,1-10H3,(H,48,50)","InChIKey":"MGPYJVWEJNTXLC-UHFFFAOYSA-N","Average Mass":843.955,"Monoisotopic Mass":843.38598}
{"CAS":"7488-56-4","Substance Name":"Selenium disulfide","IUPAC Name":"Bis(sulfanylidene)-lambda~4~-selane","Molecular Formula":"S2Se","SMILES":"S=[Se]=S","InChI":"InChI=1S/S2Se/c1-3-2","InChIKey":"JNMWHTHYDQTDQZ-UHFFFAOYSA-N","Average Mass":143.09,"Monoisotopic Mass":143.86066}
{"CAS":"8002-74-2","Substance Name":"Hydrocarbon waxes"}
{"CAS":"2068-83-9","Substance Name":"3-Hydroxyisobutyric acid","IUPAC Name":"3-Hydroxy-2-methylpropanoic acid","Molecular Formula":"C4H8O3","SMILES":"CC(CO)C(O)=O","InChI":"InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)","InChIKey":"DBXBTMSZEOQQDU-UHFFFAOYSA-N","Average Mass":104.105,"Monoisotopic Mass":104.04734}
{"CAS":"2718-25-4","Substance Name":"Rhoeadine","IUPAC Name":"(5bR,13bR,15S)-15-Methoxy-6-methyl-5b,6,7,8,13b,15-hexahydro-2H,11H-[1,3]dioxolo[7,8][2]benzopyrano[3,4-a][1,3]dioxolo[4,5-h][3]benzazepine","Molecular Formula":"C21H21NO6","SMILES":"CO[C@H]1O[C@H]2[C@H](N(C)CCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2","InChI":"InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1","InChIKey":"XRBIHOLQAKITPP-SBHAEUEKSA-N","Average Mass":383.4,"Monoisotopic Mass":383.13689}
{"CAS":"627530-84-1","Substance Name":"(7R,7aS)-2-(3-Chloro-4-cyano-2-methylphenyl)-7-hydroxytetrahydro-2H-pyrrolo(1,2-e)imidazole-1,3-dione","IUPAC Name":"2-Chloro-4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-3-methylbenzonitrile","Molecular Formula":"C14H12ClN3O3","SMILES":"CC1=C(C=CC(C#N)=C1Cl)N1C(=O)[C@@H]2[C@H](O)CCN2C1=O","InChI":"InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1","InChIKey":"KEJORAMIZFOODM-PWSUYJOCSA-N","Average Mass":305.72,"Monoisotopic Mass":305.05672}
{"CAS":"NOCAS_861903","Substance Name":"1-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione","IUPAC Name":"1-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione","Molecular Formula":"C10H17N2O14P3","SMILES":"CC1=CN(C2CC(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O","InChI":"InChI=1/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)","InChIKey":"NHVNXKFIZYSCEB-UHFFFAOYSA-N","Average Mass":482.167,"Monoisotopic Mass":481.98926}
{"CAS":"496-49-1","Substance Name":"1-(1-Methyl-2-pyrrolidinyl)-2-propanone","IUPAC Name":"1-[(2R)-1-Methylpyrrolidin-2-yl]propan-2-one","Molecular Formula":"C8H15NO","SMILES":"CN1CCC[C@@H]1CC(C)=O","InChI":"InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1","InChIKey":"ADKXZIOQKHHDNQ-MRVPVSSYSA-N","Average Mass":141.214,"Monoisotopic Mass":141.11536}
{"CAS":"477-84-9","Substance Name":"Damnacanthal","IUPAC Name":"3-Hydroxy-1-methoxy-9,10-dioxo-9,10-dihydroanthracene-2-carbaldehyde","Molecular Formula":"C16H10O5","SMILES":"COC1=C2C(=O)C3=CC=CC=C3C(=O)C2=CC(O)=C1C=O","InChI":"InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3","InChIKey":"IPDMWUNUULAXLU-UHFFFAOYSA-N","Average Mass":282.251,"Monoisotopic Mass":282.05282}
{"CAS":"88026-21-5","Substance Name":"Leptomycin"}
{"CAS":"NOCAS_1045856","Substance Name":"(6alphaR,9R)-N,N-Diethyl-7-prop-2-ynyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide","Molecular Formula":"C22H25N3O","SMILES":"[H][C@@]1(CN(CC#C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)N(CC)CC","InChI":"InChI=1S/C22H25N3O/c1-4-10-25-14-16(22(26)24(5-2)6-3)11-18-17-8-7-9-19-21(17)15(13-23-19)12-20(18)25/h1,7-9,11,13,16,20,23H,5-6,10,12,14H2,2-3H3/t16-,20-/m1/s1","InChIKey":"BPJKJUFQSNRQCR-OXQOHEQNSA-N","Average Mass":347.462,"Monoisotopic Mass":347.19976}
{"CAS":"32289-58-0","Substance Name":"Polihexanide"}
{"CAS":"16625-21-1","Substance Name":"Aspidophytine","IUPAC Name":"16,17-Dimethoxy-1-methyl-3,4-didehydro-19,21-epoxyaspidospermidin-21-one","Molecular Formula":"C22H26N2O4","SMILES":"COC1=C(OC)C2=C(C=C1)[C@@]13CCN4CCC[C@]5(CC(=O)O[C@@]145)C=C[C@H]3N2C","InChI":"InChI=1S/C22H26N2O4/c1-23-16-7-9-20-8-4-11-24-12-10-21(16,22(20,24)28-17(25)13-20)14-5-6-15(26-2)19(27-3)18(14)23/h5-7,9,16H,4,8,10-13H2,1-3H3/t16-,20-,21-,22+/m1/s1","InChIKey":"QESOHAISGSLAAJ-DHWLSRIRSA-N","Average Mass":382.46,"Monoisotopic Mass":382.18926}
{"CAS":"2757-90-6","Substance Name":"Agaritine","IUPAC Name":"(2S)-2-Amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazinyl}-5-oxopentanoic acid (non-preferred name)","Molecular Formula":"C12H17N3O4","SMILES":"N[C@@H](CCC(=O)NNC1=CC=C(CO)C=C1)C(O)=O","InChI":"InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1","InChIKey":"SRSPQXBFDCGXIZ-JTQLQIEISA-N","Average Mass":267.285,"Monoisotopic Mass":267.12191}
{"CAS":"17861-62-0","Substance Name":"Nitrous acid--nickel (1/1)","IUPAC Name":"Nitrous acid--nickel (1/1)","Molecular Formula":"HNNiO2","SMILES":"[Ni].ON=O","InChI":"InChI=1S/HNO2.Ni/c2-1-3;/h(H,2,3);","InChIKey":"SMCYUGZOESLMKM-UHFFFAOYSA-N","Average Mass":105.706,"Monoisotopic Mass":104.93607}
{"CAS":"57003-86-8","Substance Name":"(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]hexan-2-one","IUPAC Name":"1-Deoxy-1-{[2-(5-hydroxy-1H-indol-3-yl)ethyl]amino}-D-fructose","Molecular Formula":"C16H22N2O6","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CNCCC1=CNC2=C1C=C(O)C=C2","InChI":"InChI=1S/C16H22N2O6/c19-8-14(22)16(24)15(23)13(21)7-17-4-3-9-6-18-12-2-1-10(20)5-11(9)12/h1-2,5-6,14-20,22-24H,3-4,7-8H2/t14-,15-,16-/m1/s1","InChIKey":"CKNYSJONUIBYCK-BZUAXINKSA-N","Average Mass":338.36,"Monoisotopic Mass":338.14779}
{"CAS":"83930-13-6","Substance Name":"Somatorelin","Molecular Formula":"C215H358N72O66S","SMILES":"CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O","InChI":"InChI=1S/C215H358N72O66S/c1-24-106(15)166(285-174(318)112(21)251-193(337)145(91-163(309)310)270-173(317)109(18)249-175(319)119(218)86-115-49-53-117(293)54-50-115)208(352)278-142(87-114-39-27-26-28-40-114)200(344)287-168(113(22)292)209(353)279-144(90-157(225)301)199(343)283-150(99-291)204(348)274-141(88-116-51-55-118(294)56-52-116)197(341)261-126(47-37-78-243-214(235)236)181(325)260-122(42-30-32-73-217)192(336)284-165(105(13)14)206(350)277-137(82-101(5)6)178(322)247-95-160(304)253-129(58-65-152(220)296)185(329)272-140(85-104(11)12)196(340)282-147(96-288)202(346)252-111(20)172(316)256-124(45-35-76-241-212(231)232)180(324)259-121(41-29-31-72-216)184(328)271-139(84-103(9)10)195(339)273-138(83-102(7)8)194(338)266-133(61-68-155(223)299)190(334)276-146(92-164(311)312)201(345)286-167(107(16)25-2)207(351)268-135(71-80-354-23)191(335)281-148(97-289)203(347)262-127(48-38-79-244-215(237)238)182(326)264-131(59-66-153(221)297)187(331)263-128(57-64-151(219)295)177(321)246-94-159(303)254-130(62-69-161(305)306)186(330)280-149(98-290)205(349)275-143(89-156(224)300)198(342)267-132(60-67-154(222)298)188(332)265-134(63-70-162(307)308)189(333)258-120(43-33-74-239-210(227)228)176(320)245-93-158(302)248-108(17)170(314)255-123(44-34-75-240-211(229)230)179(323)250-110(19)171(315)257-125(46-36-77-242-213(233)234)183(327)269-136(169(226)313)81-100(3)4/h26-28,39-40,49-56,100-113,119-150,165-168,288-294H,24-25,29-38,41-48,57-99,216-218H2,1-23H3,(H2,219,295)(H2,220,296)(H2,221,297)(H2,222,298)(H2,223,299)(H2,224,300)(H2,225,301)(H2,226,313)(H,245,320)(H,246,321)(H,247,322)(H,248,302)(H,249,319)(H,250,323)(H,251,337)(H,252,346)(H,253,304)(H,254,303)(H,255,314)(H,256,316)(H,257,315)(H,258,333)(H,259,324)(H,260,325)(H,261,341)(H,262,347)(H,263,331)(H,264,326)(H,265,332)(H,266,338)(H,267,342)(H,268,351)(H,269,327)(H,270,317)(H,271,328)(H,272,329)(H,273,339)(H,274,348)(H,275,349)(H,276,334)(H,277,350)(H,278,352)(H,279,353)(H,280,330)(H,281,335)(H,282,340)(H,283,343)(H,284,336)(H,285,318)(H,286,345)(H,287,344)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H4,227,228,239)(H4,229,230,240)(H4,231,232,241)(H4,233,234,242)(H4,235,236,243)(H4,237,238,244)/t106-,107-,108-,109-,110-,111-,112-,113+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,165-,166-,167-,168-/m0/s1","InChIKey":"JAHCMOSSKRAPEL-IBFVROBCSA-N","Average Mass":5039.73,"Monoisotopic Mass":5036.65913}
{"CAS":"NOCAS_1018234","Substance Name":"N-Phenethyl-14-ethoxymetopon","IUPAC Name":"14-Ethoxy-3-hydroxy-5beta-methyl-17-(2-phenylethyl)-4,5-epoxymorphinan-6-one","Molecular Formula":"C27H31NO4","SMILES":"[H][C@@]12CC3=C4C(O[C@@]5(C)C(=O)CC[C@]1(OCC)[C@@]45CCN2CCC1=CC=CC=C1)=C(O)C=C3","InChI":"InChI=1S/C27H31NO4/c1-3-31-27-13-11-22(30)25(2)26(27)14-16-28(15-12-18-7-5-4-6-8-18)21(27)17-19-9-10-20(29)24(32-25)23(19)26/h4-10,21,29H,3,11-17H2,1-2H3/t21-,25+,26+,27-/m1/s1","InChIKey":"YNNFSTLAUJEYHI-NVSKSXHLSA-N","Average Mass":433.548,"Monoisotopic Mass":433.22531}
{"CAS":"12024-36-1","Substance Name":"Gadolinium gallium oxide (Gd3Ga5O12)","IUPAC Name":"Gadolinium gallium oxide (3/5/12)","Molecular Formula":"Ga5Gd3O12","SMILES":"[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Ga+3].[Ga+3].[Ga+3].[Ga+3].[Ga+3].[Gd+3].[Gd+3].[Gd+3]","InChI":"InChI=1S/5Ga.3Gd.12O/q8*+3;12*-2","InChIKey":"ARMSIGHLUDHMQL-UHFFFAOYSA-N","Average Mass":1012.35,"Monoisotopic Mass":1010.33918}
{"CAS":"1071703-95-1","Substance Name":"4'-Methyl acetyl fentanyl hydrochloride","Molecular Formula":"C22H29ClN2O","SMILES":"Cl.CC(=O)N(C1CCN(CCC2=CC=C(C)C=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C22H28N2O.ClH/c1-18-8-10-20(11-9-18)12-15-23-16-13-22(14-17-23)24(19(2)25)21-6-4-3-5-7-21;/h3-11,22H,12-17H2,1-2H3;1H","InChIKey":"KITSACSWOJJVKN-UHFFFAOYSA-N","Average Mass":372.94,"Monoisotopic Mass":372.19684}
{"CAS":"817204-33-4","Substance Name":"2'-Deoxy-2'-fluoro-2'-c-methylcytidine","IUPAC Name":"2'-Deoxy-2'-fluoro-2'-methylcytidine","Molecular Formula":"C10H14FN3O4","SMILES":"C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O","InChI":"InChI=1S/C10H14FN3O4/c1-10(11)7(16)5(4-15)18-8(10)14-3-2-6(12)13-9(14)17/h2-3,5,7-8,15-16H,4H2,1H3,(H2,12,13,17)/t5-,7-,8-,10-/m1/s1","InChIKey":"NYPIRLYMDJMKGW-VPCXQMTMSA-N","Average Mass":259.237,"Monoisotopic Mass":259.09683}
{"CAS":"3627-62-1","Substance Name":"1-Methyl-4-phenylpiperidine-4-carbonitrile","IUPAC Name":"1-Methyl-4-phenylpiperidine-4-carbonitrile","Molecular Formula":"C13H16N2","SMILES":"CN1CCC(CC1)(C#N)C1=CC=CC=C1","InChI":"InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3","InChIKey":"ZLFQTZYFXYOGLS-UHFFFAOYSA-N","Average Mass":200.285,"Monoisotopic Mass":200.13135}
{"CAS":"495-40-9","Substance Name":"Butyrophenone","IUPAC Name":"1-Phenylbutan-1-one","Molecular Formula":"C10H12O","SMILES":"CCCC(=O)C1=CC=CC=C1","InChI":"InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3","InChIKey":"FFSAXUULYPJSKH-UHFFFAOYSA-N","Average Mass":148.205,"Monoisotopic Mass":148.08882}
{"CAS":"910-31-6","Substance Name":"Cholest-5-ene, 3-chloro-, (3.beta.)-","IUPAC Name":"3beta-Chlorocholest-5-ene","Molecular Formula":"C27H45Cl","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","InChI":"InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","InChIKey":"OTVRYZXVVMZHHW-DPAQBDIFSA-N","Average Mass":405.11,"Monoisotopic Mass":404.32098}
{"CAS":"371162-53-7","Substance Name":"Lithium tetrakis(pentafluorophenyl)borate","Molecular Formula":"C28H10BF20LiO","SMILES":"[Li+].CCOCC.FC1=C(F)C(F)=C(C(F)=C1F)[B-](C1=C(F)C(F)=C(F)C(F)=C1F)(C1=C(F)C(F)=C(F)C(F)=C1F)C1=C(F)C(F)=C(F)C(F)=C1F","InChI":"InChI=1S/C24BF20.C4H10O.Li/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-3-5-4-2;/h;3-4H2,1-2H3;/q-1;;+1","InChIKey":"KPLZKJQZPFREPG-UHFFFAOYSA-N","Average Mass":760.11,"Monoisotopic Mass":760.06654}
{"CAS":"625-86-5","Substance Name":"2,5-Dimethylfuran","IUPAC Name":"2,5-Dimethylfuran","Molecular Formula":"C6H8O","SMILES":"CC1=CC=C(C)O1","InChI":"InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3","InChIKey":"GSNUFIFRDBKVIE-UHFFFAOYSA-N","Average Mass":96.129,"Monoisotopic Mass":96.05751}
{"CAS":"13849-08-6","Substance Name":"Marmesin","Molecular Formula":"C14H14O4","SMILES":"CC(C)(O)[C@@H]1CC2=CC3=C(OC(=O)C=C3)C=C2O1","InChI":"InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1","InChIKey":"FWYSBEAFFPBAQU-LBPRGKRZSA-N","Average Mass":246.262,"Monoisotopic Mass":246.08921}
{"CAS":"54063-36-4","Substance Name":"Etolorex","IUPAC Name":"2-{[1-(4-Chlorophenyl)-2-methylpropan-2-yl]amino}ethan-1-ol","Molecular Formula":"C12H18ClNO","SMILES":"CC(C)(CC1=CC=C(Cl)C=C1)NCCO","InChI":"InChI=1S/C12H18ClNO/c1-12(2,14-7-8-15)9-10-3-5-11(13)6-4-10/h3-6,14-15H,7-9H2,1-2H3","InChIKey":"DDKKBTHTVWQJQX-UHFFFAOYSA-N","Average Mass":227.73,"Monoisotopic Mass":227.10769}
{"CAS":"34675-84-8","Substance Name":"Cetraxate","IUPAC Name":"3-(4-{[(1r,4r)-4-(Aminomethyl)cyclohexane-1-carbonyl]oxy}phenyl)propanoic acid","Molecular Formula":"C17H23NO4","SMILES":"NC[C@H]1CC[C@@H](CC1)C(=O)OC1=CC=C(CCC(O)=O)C=C1","InChI":"InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-","InChIKey":"FHRSHSOEWXUORL-HDJSIYSDSA-N","Average Mass":305.374,"Monoisotopic Mass":305.16271}
{"CAS":"16741-18-7","Substance Name":"Neohesperidose","IUPAC Name":"2-O-(6-Deoxyhexopyranosyl)hexopyranose","Molecular Formula":"C12H22O10","SMILES":"CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O","InChI":"InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3","InChIKey":"VSRVRBXGIRFARR-UHFFFAOYSA-N","Average Mass":326.298,"Monoisotopic Mass":326.1213}
{"CAS":"39236-46-9","Substance Name":"Imidazolidinyl urea","IUPAC Name":"N,N'-Methylenebis{N'-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}","Molecular Formula":"C11H16N8O8","SMILES":"OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O","InChI":"InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)","InChIKey":"ZCTXEAQXZGPWFG-UHFFFAOYSA-N","Average Mass":388.297,"Monoisotopic Mass":388.10911}
{"CAS":"7784-41-0","Substance Name":"Potassium arsenate","IUPAC Name":"Potassium dihydrogen arsorate","Molecular Formula":"AsH2KO4","SMILES":"[K+].O[As](O)([O-])=O","InChI":"InChI=1S/AsH3O4.K/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+1/p-1","InChIKey":"GVPLVOGUVQAPNJ-UHFFFAOYSA-M","Average Mass":180.032,"Monoisotopic Mass":179.88061}
{"CAS":"22910-86-7","Substance Name":"5-(8Z-Pentadecenyl)resorcinol","IUPAC Name":"5-[(8Z)-Pentadec-8-en-1-yl]benzene-1,3-diol","Molecular Formula":"C21H34O2","SMILES":"CCCCCC\\C=C/CCCCCCCC1=CC(O)=CC(O)=C1","InChI":"InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-","InChIKey":"TUGAUFMQYWZJAB-FPLPWBNLSA-N","Average Mass":318.501,"Monoisotopic Mass":318.25588}
{"CAS":"1727-65-7","Substance Name":"Spiro[2.2]penta-1,4-diene","IUPAC Name":"Spiro[2.2]penta-1,4-diene","Molecular Formula":"C5H4","SMILES":"C1=CC11C=C1","InChI":"InChI=1S/C5H4/c1-2-5(1)3-4-5/h1-4H","InChIKey":"JXGJFWLYGSVFBS-UHFFFAOYSA-N","Average Mass":64.087,"Monoisotopic Mass":64.0313}
{"CAS":"13292-46-1","Substance Name":"Rifampicin","IUPAC Name":"(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypenta\ndeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate","Molecular Formula":"C43H58N4O12","SMILES":"CO[C@H]1\\C=C\\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\\C=N\\N1CCN(C)CC1)=C2O","InChI":"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1","InChIKey":"JQXXHWHPUNPDRT-WLSIYKJHSA-N","Average Mass":822.953,"Monoisotopic Mass":822.40512}
{"CAS":"7659-31-6","Substance Name":"Silver acetylide (Ag2C2)","IUPAC Name":"(mu-Ethyne-1,2-diyl-kappaC~1~:kappaC~2~)disilver","Molecular Formula":"C2Ag2","SMILES":"[Ag]C#C[Ag]","InChI":"InChI=1S/C2.2Ag/c1-2;;","InChIKey":"YGGCUMQXVOUWIG-UHFFFAOYSA-N","Average Mass":239.758,"Monoisotopic Mass":237.81018}
{"CAS":"3615-44-9","Substance Name":"(+)-Mannoheptulose","IUPAC Name":"D-manno-Hept-2-ulose","Molecular Formula":"C7H14O7","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO","InChI":"InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1","InChIKey":"HSNZZMHEPUFJNZ-QMTIVRBISA-N","Average Mass":210.182,"Monoisotopic Mass":210.07395}
{"CAS":"1605-72-7","Substance Name":"Dichlorocarbene","Molecular Formula":"CCl2","SMILES":"Cl[C]Cl","InChI":"InChI=1S/CCl2/c2-1-3","InChIKey":"PFBUKDPBVNJDEW-UHFFFAOYSA-N","Average Mass":82.91,"Monoisotopic Mass":81.9377}
{"CAS":"120635-74-7","Substance Name":"Cilansetron","IUPAC Name":"(10R)-10-[(2-Methyl-1H-imidazol-1-yl)methyl]-5,6,9,10-tetrahydro-4H-pyrido[3,2,1-jk]carbazol-11(8H)-one","Molecular Formula":"C20H21N3O","SMILES":"CC1=NC=CN1C[C@H]1CCC2=C(C3=CC=CC4=C3N2CCC4)C1=O","InChI":"InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1","InChIKey":"NCNFDKWULDWJDS-OAHLLOKOSA-N","Average Mass":319.408,"Monoisotopic Mass":319.16846}
{"CAS":"123690-79-9","Substance Name":"P-(3-Aminopropyl)-P-diethoxymethylphosphinic acid","IUPAC Name":"(3-Aminopropyl)(diethoxymethyl)phosphinic acid","Molecular Formula":"C8H20NO4P","SMILES":"CCOC(OCC)P(O)(=O)CCCN","InChI":"InChI=1/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)","InChIKey":"QIIVUOWTHWIXFO-UHFFFAOYSA-N","Average Mass":225.225,"Monoisotopic Mass":225.113}
{"CAS":"88859-04-5","Substance Name":"Mafosfamide","IUPAC Name":"2-({(2S,4S)-2-[Bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda~5~-oxazaphosphinan-4-yl}sulfanyl)ethane-1-sulfonic acid","Molecular Formula":"C9H19Cl2N2O5PS2","SMILES":"OS(=O)(=O)CCS[C@H]1CCO[P@@](=O)(N1)N(CCCl)CCCl","InChI":"InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)/t9-,19-/m0/s1","InChIKey":"PBUUPFTVAPUWDE-UGZDLDLSSA-N","Average Mass":401.25,"Monoisotopic Mass":399.98501}
{"CAS":"779353-01-4","Substance Name":"2-[1-(3-Ethyl-7-{[(1-oxo-1lambda~5~-pyridin-3-yl)methyl]amino}pyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethan-1-ol","IUPAC Name":"2-[(2S)-1-(3-Ethyl-7-{[(1-oxo-1lambda~5~-pyridin-3-yl)methyl]amino}pyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethan-1-ol","Molecular Formula":"C21H28N6O2","SMILES":"[H][C@@]1(CCO)CCCCN1C1=NC2=C(CC)C=NN2C(NCC2=CN(=O)=CC=C2)=C1","InChI":"InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1","InChIKey":"PIMQWRZWLQKKBJ-SFHVURJKSA-N","Average Mass":396.495,"Monoisotopic Mass":396.22737}
{"CAS":"119356-77-3","Substance Name":"Dapoxetine","IUPAC Name":"(1S)-N,N-Dimethyl-3-[(naphthalen-1-yl)oxy]-1-phenylpropan-1-amine","Molecular Formula":"C21H23NO","SMILES":"CN(C)[C@@H](CCOC1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1","InChI":"InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1","InChIKey":"USRHYDPUVLEVMC-FQEVSTJZSA-N","Average Mass":305.421,"Monoisotopic Mass":305.17796}
{"CAS":"52391-89-6","Substance Name":"Flutemazepam","IUPAC Name":"7-Chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C16H12ClFN2O2","SMILES":"CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1F","InChI":"InChI=1/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3","InChIKey":"RMFYWNFETXNTIQ-UHFFFAOYSA-N","Average Mass":318.73,"Monoisotopic Mass":318.05713}
{"CAS":"185376-97-0","Substance Name":"N-{5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)pentanoyl]-2,4-dimethoxyphenyl}-4-(trifluoromethyl)benzenesulfonamide","Molecular Formula":"C27H31F3N4O7S","SMILES":"COC1=CC(OC)=C(C=C1NS(=O)(=O)C1=CC=C(C=C1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O","InChI":"InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)","InChIKey":"HZZZZODVDSHQRG-UHFFFAOYSA-N","Average Mass":612.62,"Monoisotopic Mass":612.18655}
{"CAS":"100-49-2","Substance Name":"Cyclohexanemethanol","IUPAC Name":"Cyclohexylmethanol","Molecular Formula":"C7H14O","SMILES":"OCC1CCCCC1","InChI":"InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2","InChIKey":"VSSAZBXXNIABDN-UHFFFAOYSA-N","Average Mass":114.188,"Monoisotopic Mass":114.10447}
{"CAS":"52659-57-1","Substance Name":"Aplysiatoxin","IUPAC Name":"(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-Bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1~1,5~]octadecane-7,11\n-dione (non-preferred name)","Molecular Formula":"C32H47BrO10","SMILES":"[H][C@]12C[C@]3(O[C@]([H])([C@@H](C)CC[C@H](OC)C4=C(Br)C=CC(O)=C4)[C@H]1C)O[C@@](O)(CC(=O)O[C@]([H])(CC(=O)O2)[C@@H](C)O)[C@H](C)CC3(C)C","InChI":"InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1","InChIKey":"RHJPBGWFGOAEID-BEDNPZBZSA-N","Average Mass":671.622,"Monoisotopic Mass":670.23526}
{"CAS":"3318-73-8","Substance Name":"4-Hydroxy-2-oxopentanoate","IUPAC Name":"(4S)-4-Hydroxy-2-oxopentanoate","Molecular Formula":"C5H7O4","SMILES":"[H][C@@](C)(O)CC(=O)C([O-])=O","InChI":"InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1/t3-/m0/s1","InChIKey":"HFKQINMYQUXOCH-VKHMYHEASA-M","Average Mass":131.108,"Monoisotopic Mass":131.03498}
{"CAS":"13446-48-5","Substance Name":"Ammonium nitrite","IUPAC Name":"Ammonium nitrite","Molecular Formula":"H4N2O2","SMILES":"[NH4+].[O-]N=O","InChI":"InChI=1S/HNO2.H3N/c2-1-3;/h(H,2,3);1H3","InChIKey":"CAMXVZOXBADHNJ-UHFFFAOYSA-N","Average Mass":64.044,"Monoisotopic Mass":64.02728}
{"CAS":"2764-72-9","Substance Name":"Diquat","IUPAC Name":"6,7-Dihydrodipyrido[1,2-a:2',1'-c]pyrazine-5,8-diium","Molecular Formula":"C12H12N2","SMILES":"C1C[N+]2=CC=CC=C2C2=CC=CC=[N+]12","InChI":"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","InChIKey":"SYJFEGQWDCRVNX-UHFFFAOYSA-N","Average Mass":184.241,"Monoisotopic Mass":184.09895}
{"CAS":"61748-93-4","Substance Name":"Estradiol-17beta-decanoate","IUPAC Name":"3-Hydroxyestra-1,3,5(10)-trien-17beta-yl decanoate","Molecular Formula":"C28H42O3","SMILES":"CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(C=CC(O)=C4)[C@H]3CC[C@]12C","InChI":"InChI=1S/C28H42O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h12,14,19,23-26,29H,3-11,13,15-18H2,1-2H3/t23-,24-,25+,26+,28+/m1/s1","InChIKey":"YYFQNZXJGOTFRX-VMBLQBCYSA-N","Average Mass":426.641,"Monoisotopic Mass":426.3134}
{"CAS":"148545-09-9","Substance Name":"TAN 67","IUPAC Name":"3-[(12aR)-2-Methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a(2H)-yl]phenol","Molecular Formula":"C23H24N2O","SMILES":"[H][C@]12CN(C)CCC1(CC1=C(C2)C=C2C=CC=CC2=N1)C1=CC=CC(O)=C1","InChI":"InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23?/m0/s1","InChIKey":"LEPBHAAYNPPRRA-HSTJUUNISA-N","Average Mass":344.458,"Monoisotopic Mass":344.18886}
{"CAS":"146-14-5","Substance Name":"Flavin adenine dinucleotide","IUPAC Name":"[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-\npreferred name)","Molecular Formula":"C27H33N9O15P2","SMILES":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2","InChI":"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1","InChIKey":"VWWQXMAJTJZDQX-UYBVJOGSSA-N","Average Mass":785.557,"Monoisotopic Mass":785.15714}
{"CAS":"104700-96-1","Substance Name":"Ganoderol B","Molecular Formula":"C30H48O2","SMILES":"[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CC\\C=C(/C)CO","InChI":"InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1","InChIKey":"AOXXVRDKZLRGTJ-AZIDVCJLSA-N","Average Mass":440.712,"Monoisotopic Mass":440.36543}
{"CAS":"32765-69-8","Substance Name":"1,2,3-Propanetriyl triformate","Molecular Formula":"C6H8O6","SMILES":"O=COCC(COC=O)OC=O","InChI":"InChI=1S/C6H8O6/c7-3-10-1-6(12-5-9)2-11-4-8/h3-6H,1-2H2","InChIKey":"UFTFJSFQGQCHQW-UHFFFAOYSA-N","Average Mass":176.124,"Monoisotopic Mass":176.03209}
{"CAS":"947-02-4","Substance Name":"Phosfolan","IUPAC Name":"Diethyl N-1,3-dithiolan-2-ylidenephosphoramidate","Molecular Formula":"C7H14NO3PS2","SMILES":"CCOP(=O)(OCC)N=C1SCCS1","InChI":"InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3","InChIKey":"ILBONRFSLATCRE-UHFFFAOYSA-N","Average Mass":255.29,"Monoisotopic Mass":255.01527}
{"CAS":"203120-17-6","Substance Name":"Laninamivir","IUPAC Name":"5-Acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid","Molecular Formula":"C13H22N4O7","SMILES":"[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](OC)[C@H](O)CO","InChI":"InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1","InChIKey":"QNRRHYPPQFELSF-CNYIRLTGSA-N","Average Mass":346.34,"Monoisotopic Mass":346.14885}
{"CAS":"80902-00-7","Substance Name":"Cyanobacterin","IUPAC Name":"(3R,4R,5Z)-3-[(7-Chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-4-(propan-2-yl)oxolan-2-one (non-preferred name)","Molecular Formula":"C23H23ClO6","SMILES":"COC1=CC=C(\\C=C2/OC(=O)[C@H](CC3=CC(Cl)=C4OCOC4=C3)[C@]2(O)C(C)C)C=C1","InChI":"InChI=1S/C23H23ClO6/c1-13(2)23(26)17(8-15-9-18(24)21-19(10-15)28-12-29-21)22(25)30-20(23)11-14-4-6-16(27-3)7-5-14/h4-7,9-11,13,17,26H,8,12H2,1-3H3/b20-11-/t17-,23+/m0/s1","InChIKey":"YYPUQBCQRSMSKU-YLBRSAIOSA-N","Average Mass":430.88,"Monoisotopic Mass":430.11832}
{"CAS":"7001-56-1","Substance Name":"Pentagestrone","IUPAC Name":"3-(Cyclopentyloxy)-17-hydroxypregna-3,5-dien-20-one","Molecular Formula":"C26H38O3","SMILES":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C=C(CC[C@]12C)OC1CCCC1","InChI":"InChI=1/C26H38O3/c1-17(27)26(28)15-12-23-21-9-8-18-16-20(29-19-6-4-5-7-19)10-13-24(18,2)22(21)11-14-25(23,26)3/h8,16,19,21-23,28H,4-7,9-15H2,1-3H3/t21-,22+,23+,24+,25+,26+/s2","InChIKey":"RBFQPFFCDLXWQK-UXUCURBISA-N","Average Mass":398.587,"Monoisotopic Mass":398.2821}
{"CAS":"13706-19-9","Substance Name":"(OC-6-11)-Molybdenum chloride (MoCl6)","IUPAC Name":"Molybdenum(6+) hexachloride","Molecular Formula":"Cl6Mo","SMILES":"Cl[Mo](Cl)(Cl)(Cl)(Cl)Cl","InChI":"InChI=1S/6ClH.Mo/h6*1H;/q;;;;;;+6/p-6","InChIKey":"DBGPLCIFYUHWKA-UHFFFAOYSA-H","Average Mass":308.65,"Monoisotopic Mass":307.71852}
{"CAS":"136846-59-8","Substance Name":"Fullerene-C82"}
{"CAS":"64-18-6","Substance Name":"Formic acid","IUPAC Name":"Formic acid","Molecular Formula":"CH2O2","SMILES":"OC=O","InChI":"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","InChIKey":"BDAGIHXWWSANSR-UHFFFAOYSA-N","Average Mass":46.025,"Monoisotopic Mass":46.00548}
{"CAS":"27003-73-2","Substance Name":"Lariciresinol","IUPAC Name":"4-{[(3R,4R,5S)-5-(4-Hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenol","Molecular Formula":"C20H24O6","SMILES":"COC1=C(O)C=CC(C[C@H]2CO[C@@H]([C@H]2CO)C2=CC(OC)=C(O)C=C2)=C1","InChI":"InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1","InChIKey":"MHXCIKYXNYCMHY-AUSJPIAWSA-N","Average Mass":360.406,"Monoisotopic Mass":360.15729}
{"CAS":"127985-21-1","Substance Name":"Iomazenil","IUPAC Name":"Ethyl 7-iodo-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate","Molecular Formula":"C15H14IN3O3","SMILES":"CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC=C3I)N2C=N1","InChI":"InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3","InChIKey":"FRIZVHMAECRUBR-UHFFFAOYSA-N","Average Mass":411.199,"Monoisotopic Mass":411.00799}
{"CAS":"5508-58-7","Substance Name":"Andrographolide","IUPAC Name":"(3E,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}oxolan-2-one","Molecular Formula":"C20H30O5","SMILES":"C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C\\C=C3/[C@H](O)COC3=O)C(=C)CC[C@H]12","InChI":"InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1","InChIKey":"BOJKULTULYSRAS-OTESTREVSA-N","Average Mass":350.455,"Monoisotopic Mass":350.20932}
{"CAS":"13465-07-1","Substance Name":"Hydrogen sulfide (H2S2)","Molecular Formula":"H2S2","SMILES":"SS","InChI":"InChI=1S/H2S2/c1-2/h1-2H","InChIKey":"BWGNESOTFCXPMA-UHFFFAOYSA-N","Average Mass":66.14,"Monoisotopic Mass":65.95979}
{"CAS":"566-78-9","Substance Name":"21-Acetoxypregnenolone","IUPAC Name":"3beta-Hydroxy-20-oxopregn-5-en-21-yl acetate","Molecular Formula":"C23H34O4","SMILES":"CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","InChI":"InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3/t16-,17-,18-,19-,20+,22-,23-/m0/s1","InChIKey":"MDJRZSNPHZEMJH-MTMZYOSNSA-N","Average Mass":374.521,"Monoisotopic Mass":374.24571}
{"CAS":"125-20-2","Substance Name":"3,3-Bis(4-hydroxy-5-isopropyl-o-tolyl)phthalide","IUPAC Name":"3,3-Bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-2-benzofuran-1(3H)-one","Molecular Formula":"C28H30O4","SMILES":"CC(C)C1=CC(=C(C)C=C1O)C1(OC(=O)C2=C1C=CC=C2)C1=CC(C(C)C)=C(O)C=C1C","InChI":"InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3","InChIKey":"LDKDGDIWEUUXSH-UHFFFAOYSA-N","Average Mass":430.544,"Monoisotopic Mass":430.21441}
{"CAS":"60480-02-6","Substance Name":"3-[2-(Diethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate","IUPAC Name":"3-[2-(Diethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate","Molecular Formula":"C14H21N2O4P","SMILES":"CCN(CC)CCC1=CNC2=C1C(OP(O)(O)=O)=CC=C2","InChI":"InChI=1S/C14H21N2O4P/c1-3-16(4-2)9-8-11-10-15-12-6-5-7-13(14(11)12)20-21(17,18)19/h5-7,10,15H,3-4,8-9H2,1-2H3,(H2,17,18,19)","InChIKey":"AAVKQQUBPHSCML-UHFFFAOYSA-N","Average Mass":312.306,"Monoisotopic Mass":312.12389}
{"CAS":"74-82-8","Substance Name":"Methane","IUPAC Name":"Methane","Molecular Formula":"CH4","SMILES":"C","InChI":"InChI=1S/CH4/h1H4","InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","Average Mass":16.043,"Monoisotopic Mass":16.0313}
{"CAS":"89-61-2","Substance Name":"1,4-Dichloro-2-nitrobenzene","IUPAC Name":"1,4-Dichloro-2-nitrobenzene","Molecular Formula":"C6H3Cl2NO2","SMILES":"[O-][N+](=O)C1=C(Cl)C=CC(Cl)=C1","InChI":"InChI=1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H","InChIKey":"RZKKOBGFCAHLCZ-UHFFFAOYSA-N","Average Mass":192,"Monoisotopic Mass":190.95408}
{"CAS":"24979-70-2","Substance Name":"Poly(4-vinylphenol)"}
{"CAS":"207740-46-3","Substance Name":"N-Methyl-1-(6-methyl-1,3-benzodioxol-5-yl)-2-propanamine","IUPAC Name":"N-Methyl-1-(6-methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine","Molecular Formula":"C12H17NO2","SMILES":"CNC(C)CC1=CC2=C(OCO2)C=C1C","InChI":"InChI=1/C12H17NO2/c1-8-4-11-12(15-7-14-11)6-10(8)5-9(2)13-3/h4,6,9,13H,5,7H2,1-3H3","InChIKey":"CRQPDNIUPWXPNK-UHFFFAOYSA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"77-30-5","Substance Name":"Hexethal (5-ethyl-5-hexylbarbituric acid)","IUPAC Name":"5-Ethyl-5-hexyl-1,3-diazinane-2,4,6-trione","Molecular Formula":"C12H20N2O3","SMILES":"CCCCCCC1(CC)C(=O)NC(=O)NC1=O","InChI":"InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)","InChIKey":"PSTVHRSUNBSVIJ-UHFFFAOYSA-N","Average Mass":240.303,"Monoisotopic Mass":240.14739}
{"CAS":"141-90-2","Substance Name":"Thiouracil","IUPAC Name":"2-Sulfanylidene-2,3-dihydropyrimidin-4(1H)-one","Molecular Formula":"C4H4N2OS","SMILES":"O=C1NC(=S)NC=C1","InChI":"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","InChIKey":"ZEMGGZBWXRYJHK-UHFFFAOYSA-N","Average Mass":128.15,"Monoisotopic Mass":128.00443}
{"CAS":"124-20-9","Substance Name":"N-(3-Aminopropyl)-4-aminobutylamine","IUPAC Name":"N~1~-(3-Aminopropyl)butane-1,4-diamine","Molecular Formula":"C7H19N3","SMILES":"NCCCCNCCCN","InChI":"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2","InChIKey":"ATHGHQPFGPMSJY-UHFFFAOYSA-N","Average Mass":145.25,"Monoisotopic Mass":145.1579}
{"CAS":"83602-05-5","Substance Name":"Spiraprilat","IUPAC Name":"(8S)-7-[(2S)-2-{[(1S)-1-Carboxy-3-phenylpropyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (non-preferred name)","Molecular Formula":"C20H26N2O5S2","SMILES":"C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2","InChI":"InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1","InChIKey":"FMMDBLMCSDRUPA-BPUTZDHNSA-N","Average Mass":438.56,"Monoisotopic Mass":438.12831}
{"CAS":"459168-41-3","Substance Name":"(5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone","IUPAC Name":"(5-Chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone","Molecular Formula":"C14H16ClN3O","SMILES":"CN1CCN(CC1)C(=O)C1=CC2=CC(Cl)=CC=C2N1","InChI":"InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3","InChIKey":"HUQJRYMLJBBEDO-UHFFFAOYSA-N","Average Mass":277.75,"Monoisotopic Mass":277.09819}
{"CAS":"517-54-4","Substance Name":"Valoneic acid","IUPAC Name":"4-(6-Carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylic acid","Molecular Formula":"C21H14O15","SMILES":"OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(O)=O)=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(O)=O","InChI":"InChI=1S/C21H14O15/c22-7-1-4(19(30)31)10(15(27)12(7)24)11-5(20(32)33)3-9(14(26)16(11)28)36-18-6(21(34)35)2-8(23)13(25)17(18)29/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)","InChIKey":"RUOFGJLCWJUJRS-UHFFFAOYSA-N","Average Mass":506.328,"Monoisotopic Mass":506.03327}
{"CAS":"101345-67-9","Substance Name":"Methoxyacetylfentanyl","Molecular Formula":"C22H28N2O2","SMILES":"COCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C22H28N2O2/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3","InChIKey":"SADNVKRDSWWFTK-UHFFFAOYSA-N","Average Mass":352.478,"Monoisotopic Mass":352.21508}
{"CAS":"15301-40-3","Substance Name":"Actinoquinol","IUPAC Name":"8-Ethoxyquinoline-5-sulfonic acid","Molecular Formula":"C11H11NO4S","SMILES":"CCOC1=CC=C(C2=C1N=CC=C2)S(O)(=O)=O","InChI":"InChI=1S/C11H11NO4S/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9/h3-7H,2H2,1H3,(H,13,14,15)","InChIKey":"YAMVZYRZAMBCED-UHFFFAOYSA-N","Average Mass":253.27,"Monoisotopic Mass":253.04088}
{"CAS":"112-34-5","Substance Name":"2-(2-Butoxyethoxy)ethanol","IUPAC Name":"2-(2-Butoxyethoxy)ethan-1-ol","Molecular Formula":"C8H18O3","SMILES":"CCCCOCCOCCO","InChI":"InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3","InChIKey":"OAYXUHPQHDHDDZ-UHFFFAOYSA-N","Average Mass":162.229,"Monoisotopic Mass":162.12559}
{"CAS":"478149-53-0","Substance Name":"(R)-N-(Quinuclidin-3-yl)furo(2,3-C)pyridine-5-carboxamide","IUPAC Name":"N-[(3R)-1-Azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide","Molecular Formula":"C15H17N3O2","SMILES":"O=C(N[C@H]1CN2CCC1CC2)C1=CC2=C(OC=C2)C=N1","InChI":"InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1","InChIKey":"IPKZCLGGYKRDES-ZDUSSCGKSA-N","Average Mass":271.32,"Monoisotopic Mass":271.13208}
{"CAS":"81290-20-2","Substance Name":"(Trifluoromethyl)trimethylsilane","IUPAC Name":"Trimethyl(trifluoromethyl)silane","Molecular Formula":"C4H9F3Si","SMILES":"C[Si](C)(C)C(F)(F)F","InChI":"InChI=1S/C4H9F3Si/c1-8(2,3)4(5,6)7/h1-3H3","InChIKey":"MWKJTNBSKNUMFN-UHFFFAOYSA-N","Average Mass":142.196,"Monoisotopic Mass":142.04256}
{"CAS":"NOCAS_1027206","Substance Name":"(2R)-1-(1-Benzofuran-2-yl)-N-propyl-2-pentanamine","Molecular Formula":"C16H23NO","SMILES":"[H]C(CCC)(CC1=CC2=CC=CC=C2O1)NCCC","InChI":"InChI=1S/C16H23NO/c1-3-7-14(17-10-4-2)12-15-11-13-8-5-6-9-16(13)18-15/h5-6,8-9,11,14,17H,3-4,7,10,12H2,1-2H3/t14-/m1/s1","InChIKey":"LJHIBIVAYHQPBT-CQSZACIVSA-N","Average Mass":245.366,"Monoisotopic Mass":245.17796}
{"CAS":"883093-10-5","Substance Name":"3-Bromo-10-(difluoromethyl)-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine","Molecular Formula":"C13H8BrF2N5","SMILES":"FC(F)C1=C2CN3N=CN=C3C3=C(C=CC(Br)=C3)N2C=N1","InChI":"InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2","InChIKey":"AFJRYPJIKHMNGL-UHFFFAOYSA-N","Average Mass":352.143,"Monoisotopic Mass":350.99311}
{"CAS":"140944-31-6","Substance Name":"Silperisone","IUPAC Name":"1-({[(4-Fluorophenyl)methyl](dimethyl)silyl}methyl)piperidine","Molecular Formula":"C15H24FNSi","SMILES":"C[Si](C)(CN1CCCCC1)CC1=CC=C(F)C=C1","InChI":"InChI=1S/C15H24FNSi/c1-18(2,13-17-10-4-3-5-11-17)12-14-6-8-15(16)9-7-14/h6-9H,3-5,10-13H2,1-2H3","InChIKey":"LOCRKLISCBHQPO-UHFFFAOYSA-N","Average Mass":265.447,"Monoisotopic Mass":265.1662}
{"CAS":"135637-46-6","Substance Name":"Atizoram","Molecular Formula":"C20H28N2O3","SMILES":"COC1=CC=C(C=C1O[C@H]1C[C@@]2(C)CC[C@@]1(C)C2)C1CNC(=O)NC1","InChI":"InChI=1S/C20H28N2O3/c1-19-6-7-20(2,12-19)17(9-19)25-16-8-13(4-5-15(16)24-3)14-10-21-18(23)22-11-14/h4-5,8,14,17H,6-7,9-12H2,1-3H3,(H2,21,22,23)/t17-,19+,20-/m0/s1","InChIKey":"ZZOZPSPXQQXQNM-SXLOBPIMSA-N","Average Mass":344.455,"Monoisotopic Mass":344.20999}
{"CAS":"3247-75-4","Substance Name":"3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid","IUPAC Name":"3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid","Molecular Formula":"C9H10O4","SMILES":"OC(CC(O)=O)C1=CC=CC(O)=C1","InChI":"InChI=1/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)","InChIKey":"KHTAGVZHYUZYMF-UHFFFAOYSA-N","Average Mass":182.175,"Monoisotopic Mass":182.05791}
{"CAS":"23363-08-8","Substance Name":"1,6-Digalloyl glucose","Molecular Formula":"C20H20O14","SMILES":"O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O","InChI":"InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1","InChIKey":"LYGRISUQIZNHGM-IVABAYMNSA-N","Average Mass":484.366,"Monoisotopic Mass":484.08531}
{"CAS":"143-50-0","Substance Name":"Kepone","IUPAC Name":"1,1a,3,3a,4,5,5,5a,5b,6-Decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one","Molecular Formula":"C10Cl10O","SMILES":"ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl","InChI":"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20","InChIKey":"LHHGDZSESBACKH-UHFFFAOYSA-N","Average Mass":490.61,"Monoisotopic Mass":485.68344}
{"CAS":"710655-15-5","Substance Name":"PF-592379","Molecular Formula":"C13H21N3O","SMILES":"[H][C@]1(CN(CCC)[C@@H](C)CO1)C1=CN=C(N)C=C1","InChI":"InChI=1S/C13H21N3O/c1-3-6-16-8-12(17-9-10(16)2)11-4-5-13(14)15-7-11/h4-5,7,10,12H,3,6,8-9H2,1-2H3,(H2,14,15)/t10-,12-/m0/s1","InChIKey":"DFTCYTDJDXZFSK-JQWIXIFHSA-N","Average Mass":235.331,"Monoisotopic Mass":235.16846}
{"CAS":"18679-90-8","Substance Name":"Hopantenic acid","IUPAC Name":"4-{[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino}butanoic acid","Molecular Formula":"C10H19NO5","SMILES":"CC(C)(CO)[C@@H](O)C(=O)NCCCC(O)=O","InChI":"InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1","InChIKey":"SBBDHANTMHIRGW-QMMMGPOBSA-N","Average Mass":233.264,"Monoisotopic Mass":233.12632}
{"CAS":"3703-76-2","Substance Name":"Cloperastine","IUPAC Name":"1-{2-[(4-Chlorophenyl)(phenyl)methoxy]ethyl}piperidine","Molecular Formula":"C20H24ClNO","SMILES":"ClC1=CC=C(C=C1)C(OCCN1CCCCC1)C1=CC=CC=C1","InChI":"InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2","InChIKey":"FLNXBVJLPJNOSI-UHFFFAOYSA-N","Average Mass":329.87,"Monoisotopic Mass":329.15464}
{"CAS":"498-94-2","Substance Name":"4-Piperidinecarboxylic acid","IUPAC Name":"Piperidine-4-carboxylic acid","Molecular Formula":"C6H11NO2","SMILES":"OC(=O)C1CCNCC1","InChI":"InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)","InChIKey":"SRJOCJYGOFTFLH-UHFFFAOYSA-N","Average Mass":129.159,"Monoisotopic Mass":129.07898}
{"CAS":"997-68-2","Substance Name":"Saccharopine","IUPAC Name":"N-[(5S)-5-Amino-5-carboxypentyl]-L-glutamic acid","Molecular Formula":"C11H20N2O6","SMILES":"N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O","InChI":"InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1","InChIKey":"ZDGJAHTZVHVLOT-YUMQZZPRSA-N","Average Mass":276.289,"Monoisotopic Mass":276.13214}
{"CAS":"125-29-1","Substance Name":"Hydrocodone","IUPAC Name":"3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6-one","Molecular Formula":"C18H21NO3","SMILES":"[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5([H])CCC2=O)=CC=C3OC","InChI":"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1","InChIKey":"LLPOLZWFYMWNKH-CMKMFDCUSA-N","Average Mass":299.37,"Monoisotopic Mass":299.15214}
{"CAS":"849699-55-4","Substance Name":"Rubicordifolin","Molecular Formula":"C33H28O9","SMILES":"COC(=O)C1=C(O)C2=CC=CC=C2C2=C1C=C(O2)[C@@]1(C)C[C@H]2[C@@H](OC(=O)C3=C(O)C4=C(C=CC=C4)C(O1)=C23)C(C)(C)O","InChI":"InChI=1S/C33H28O9/c1-32(2,38)29-20-14-33(3,42-28-18-12-8-6-10-16(18)26(35)24(22(20)28)31(37)41-29)21-13-19-23(30(36)39-4)25(34)15-9-5-7-11-17(15)27(19)40-21/h5-13,20,29,34-35,38H,14H2,1-4H3/t20-,29-,33-/m1/s1","InChIKey":"ZDZRMYBQJYWXBR-CXUYDDCUSA-N","Average Mass":568.578,"Monoisotopic Mass":568.17333}
{"CAS":"111-01-3","Substance Name":"Squalane","IUPAC Name":"2,6,10,15,19,23-Hexamethyltetracosane","Molecular Formula":"C30H62","SMILES":"CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C","InChI":"InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChIKey":"PRAKJMSDJKAYCZ-UHFFFAOYSA-N","Average Mass":422.826,"Monoisotopic Mass":422.48515}
{"CAS":"1119-72-8","Substance Name":"cis,cis-Muconic acid","IUPAC Name":"(2Z,4Z)-Hexa-2,4-dienedioic acid","Molecular Formula":"C6H6O4","SMILES":"OC(=O)\\C=C/C=C\\C(O)=O","InChI":"InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-","InChIKey":"TXXHDPDFNKHHGW-CCAGOZQPSA-N","Average Mass":142.11,"Monoisotopic Mass":142.02661}
{"CAS":"25875-51-8","Substance Name":"Robenidine","IUPAC Name":"N',2-Bis[(4-chlorophenyl)methylidene]hydrazine-1-carboximidohydrazide","Molecular Formula":"C15H13Cl2N5","SMILES":"ClC1=CC=C(C=NNC(=N)NN=CC2=CC=C(Cl)C=C2)C=C1","InChI":"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)","InChIKey":"MOOFYEJFXBSZGE-UHFFFAOYSA-N","Average Mass":334.2,"Monoisotopic Mass":333.0548}
{"CAS":"5667-70-9","Substance Name":"2,4-Pentanediol, 3-methyl-, dicarbamate","IUPAC Name":"3-Methylpentane-2,4-diyl dicarbamate","Molecular Formula":"C8H16N2O4","SMILES":"CC(OC(N)=O)C(C)C(C)OC(N)=O","InChI":"InChI=1/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)","InChIKey":"XAIVVICFVUFHEP-UHFFFAOYSA-N","Average Mass":204.226,"Monoisotopic Mass":204.11101}
{"CAS":"557-19-7","Substance Name":"Nickel Cyanide","IUPAC Name":"Nickel(2+) dicyanide","Molecular Formula":"C2N2Ni","SMILES":"[Ni++].[C-]#N.[C-]#N","InChI":"InChI=1S/2CN.Ni/c2*1-2;/q2*-1;+2","InChIKey":"NLEUXPOVZGDKJI-UHFFFAOYSA-N","Average Mass":110.729,"Monoisotopic Mass":109.94149}
{"CAS":"86-22-6","Substance Name":"Brompheniramine","IUPAC Name":"3-(4-Bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine","Molecular Formula":"C16H19BrN2","SMILES":"CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1","InChI":"InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3","InChIKey":"ZDIGNSYAACHWNL-UHFFFAOYSA-N","Average Mass":319.246,"Monoisotopic Mass":318.07316}
{"CAS":"26184-96-3","Substance Name":"6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranose","IUPAC Name":"6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose","Molecular Formula":"C12H22O10","SMILES":"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1","InChIKey":"OVVGHDNPYGTYIT-BNXXONSGSA-N","Average Mass":326.298,"Monoisotopic Mass":326.1213}
{"CAS":"471-46-5","Substance Name":"Ethanediamide","IUPAC Name":"Oxamide","Molecular Formula":"C2H4N2O2","SMILES":"NC(=O)C(N)=O","InChI":"InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)","InChIKey":"YIKSCQDJHCMVMK-UHFFFAOYSA-N","Average Mass":88.066,"Monoisotopic Mass":88.02728}
{"CAS":"84371-65-3","Substance Name":"Mifepristone","IUPAC Name":"(1S,3aS,3bS,10R,11aS)-10-[4-(Dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-1,2,3,3a,3b,4,5,8,9,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one (non-preferred name)","Molecular Formula":"C29H35NO2","SMILES":"[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@]([H])(C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]","InChI":"InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1","InChIKey":"VKHAHZOOUSRJNA-GCNJZUOMSA-N","Average Mass":429.604,"Monoisotopic Mass":429.26678}
{"CAS":"80-32-0","Substance Name":"Sulfachloropyridazine","IUPAC Name":"4-Amino-N-(6-chloropyridazin-3-yl)benzene-1-sulfonamide","Molecular Formula":"C10H9ClN4O2S","SMILES":"NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=N1","InChI":"InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)","InChIKey":"XOXHILFPRYWFOD-UHFFFAOYSA-N","Average Mass":284.72,"Monoisotopic Mass":284.01347}
{"CAS":"361444-66-8","Substance Name":"JDTic","IUPAC Name":"(3R)-7-Hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide","Molecular Formula":"C28H39N3O3","SMILES":"CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)C1=CC(O)=CC=C1)NC(=O)[C@H]1CC2=C(CN1)C=C(O)C=C2","InChI":"InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1","InChIKey":"ZLVXBBHTMQJRSX-VMGNSXQWSA-N","Average Mass":465.638,"Monoisotopic Mass":465.29914}
{"CAS":"7783-82-6","Substance Name":"Tungsten hexafluoride","IUPAC Name":"Tungsten(6+) hexafluoride","Molecular Formula":"F6W","SMILES":"F[W](F)(F)(F)(F)F","InChI":"InChI=1S/6FH.W/h6*1H;/q;;;;;;+6/p-6","InChIKey":"NXHILIPIEUBEPD-UHFFFAOYSA-H","Average Mass":297.83,"Monoisotopic Mass":297.94135}
{"CAS":"303-54-8","Substance Name":"Depramine","IUPAC Name":"3-(5H-Dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine","Molecular Formula":"C19H22N2","SMILES":"CN(C)CCCN1C2=CC=CC=C2C=CC2=CC=CC=C12","InChI":"InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3","InChIKey":"AFBYHZACPPSJKD-UHFFFAOYSA-N","Average Mass":278.399,"Monoisotopic Mass":278.1783}
{"CAS":"76497-13-7","Substance Name":"Sultamicillin","IUPAC Name":"{[(2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy}methyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda~6~-thia-1-azabicyclo[3.2.0]hept\nane-2-carboxylate","Molecular Formula":"C25H30N4O9S2","SMILES":"[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C","InChI":"InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1","InChIKey":"OPYGFNJSCUDTBT-PMLPCWDUSA-N","Average Mass":594.65,"Monoisotopic Mass":594.14542}
{"CAS":"128-13-2","Substance Name":"Ursodeoxycholic acid","IUPAC Name":"3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid","Molecular Formula":"C24H40O4","SMILES":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C","InChI":"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1","InChIKey":"RUDATBOHQWOJDD-UZVSRGJWSA-N","Average Mass":392.58,"Monoisotopic Mass":392.29266}
{"CAS":"142-62-1","Substance Name":"Hexanoic acid","IUPAC Name":"Hexanoic acid","Molecular Formula":"C6H12O2","SMILES":"CCCCCC(O)=O","InChI":"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)","InChIKey":"FUZZWVXGSFPDMH-UHFFFAOYSA-N","Average Mass":116.16,"Monoisotopic Mass":116.08373}
{"CAS":"112-85-6","Substance Name":"Docosanoic acid","IUPAC Name":"Docosanoic acid","Molecular Formula":"C22H44O2","SMILES":"CCCCCCCCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)","InChIKey":"UKMSUNONTOPOIO-UHFFFAOYSA-N","Average Mass":340.592,"Monoisotopic Mass":340.33413}
{"CAS":"4396-11-6","Substance Name":"Porphyrinogen","Molecular Formula":"C20H20N4","SMILES":"C1C2=CC=C(CC3=CC=C(CC4=CC=C(CC5=CC=C1N5)N4)N3)N2","InChI":"InChI=1S/C20H20N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8,21-24H,9-12H2","InChIKey":"VCRBUDCZLSQJPZ-UHFFFAOYSA-N","Average Mass":316.408,"Monoisotopic Mass":316.1688}
{"CAS":"471-67-0","Substance Name":"Oleanane","IUPAC Name":"Oleanane","Molecular Formula":"C30H52","SMILES":"[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]","InChI":"InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1","InChIKey":"VCNKUCWWHVTTBY-KQCVGMHHSA-N","Average Mass":412.746,"Monoisotopic Mass":412.4069}
{"CAS":"112665-43-7","Substance Name":"(+-)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid","IUPAC Name":"7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid","Molecular Formula":"C22H26O4","SMILES":"CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O","InChI":"InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)","InChIKey":"ZBVKEHDGYSLCCC-UHFFFAOYSA-N","Average Mass":354.446,"Monoisotopic Mass":354.18311}
{"CAS":"7790-75-2","Substance Name":"N-(2-Iodocyclohexyl)ethanimidic acid","IUPAC Name":"N-(2-Iodocyclohexyl)ethanimidic acid","Molecular Formula":"C8H14INO","SMILES":"CC(O)=NC1CCCCC1I","InChI":"InChI=1S/C8H14INO/c1-6(11)10-8-5-3-2-4-7(8)9/h7-8H,2-5H2,1H3,(H,10,11)","InChIKey":"AQHJTLKPAIHCNL-UHFFFAOYSA-N","Average Mass":267.11,"Monoisotopic Mass":267.01201}
{"CAS":"16052-06-5","Substance Name":"HEPPS","IUPAC Name":"3-[4-(2-Hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid","Molecular Formula":"C9H20N2O4S","SMILES":"OCCN1CCN(CCCS(O)(=O)=O)CC1","InChI":"InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)","InChIKey":"OWXMKDGYPWMGEB-UHFFFAOYSA-N","Average Mass":252.33,"Monoisotopic Mass":252.11438}
{"CAS":"13448-22-1","Substance Name":"Clorotepine","IUPAC Name":"1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine","Molecular Formula":"C19H21ClN2S","SMILES":"CN1CCN(CC1)C1CC2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2","InChI":"InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3","InChIKey":"XRYLGRGAWQSVQW-UHFFFAOYSA-N","Average Mass":344.9,"Monoisotopic Mass":344.1114}
{"CAS":"467-38-9","Substance Name":"5-Ethyl-5-(1-ethylbutyl)-2-thiobarbituric acid","IUPAC Name":"5-Ethyl-5-(hexan-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione","Molecular Formula":"C12H20N2O2S","SMILES":"CCCC(CC)C1(CC)C(=O)NC(=S)NC1=O","InChI":"InChI=1/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)","InChIKey":"SSWATJQIZBUQQZ-UHFFFAOYSA-N","Average Mass":256.36,"Monoisotopic Mass":256.12455}
{"CAS":"85702-61-0","Substance Name":"Estra-1,3,5(10)-triene-3,17beta-diol 17-(10-undecenoate)","IUPAC Name":"3-Hydroxyestra-1,3,5(10)-trien-17beta-yl undec-10-enoate","Molecular Formula":"C29H42O3","SMILES":"[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","InChI":"InChI=1S/C29H42O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h3,13,15,20,24-27,30H,1,4-12,14,16-19H2,2H3/t24-,25-,26+,27+,29+/m1/s1","InChIKey":"VJTIEHBTPQORML-GVGNIZHQSA-N","Average Mass":438.652,"Monoisotopic Mass":438.3134}
{"CAS":"12013-55-7","Substance Name":"Calcium silicide (CaSi)"}
{"CAS":"19395-41-6","Substance Name":"Ritalinic acid","IUPAC Name":"Phenyl(piperidin-2-yl)acetic acid","Molecular Formula":"C13H17NO2","SMILES":"OC(=O)C(C1CCCCN1)C1=CC=CC=C1","InChI":"InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)","InChIKey":"INGSNVSERUZOAK-UHFFFAOYSA-N","Average Mass":219.284,"Monoisotopic Mass":219.12593}
{"CAS":"1262431-94-6","Substance Name":"Glycopyrrolate mixture with indacaterol","IUPAC Name":"3-{[Cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium bromide--5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one (1/1/1)","Molecular Formula":"C43H56BrN3O6","SMILES":"[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1.CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1","InChI":"InChI=1S/C24H28N2O3.C19H28NO3.BrH/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q;+1;/p-1/t22-;;/m0../s1","InChIKey":"GCUZFFAPBPDIFM-IKXQUJFKSA-M","Average Mass":790.84,"Monoisotopic Mass":789.33525}
{"CAS":"53882-12-5","Substance Name":"Lodoxamide","IUPAC Name":"2,2'-[(2-Chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid)","Molecular Formula":"C11H6ClN3O6","SMILES":"OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N","InChI":"InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)","InChIKey":"RVGLGHVJXCETIO-UHFFFAOYSA-N","Average Mass":311.63,"Monoisotopic Mass":310.99451}
{"CAS":"71722-67-3","Substance Name":"Dioxidanylium","Molecular Formula":"HO2","SMILES":"O=[OH+]","InChI":"InChI=1S/O2/c1-2/p+1","InChIKey":"MYMOFIZGZYHOMD-UHFFFAOYSA-O","Average Mass":33.005,"Monoisotopic Mass":32.99711}
{"CAS":"50335-03-0","Substance Name":"Chaetoglobosin A","IUPAC Name":"(1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,16aS,16bR)-7-Hydroxy-14-[(1H-indol-3-yl)methyl]-4,6,15,15a-tetramethyl-4,7,14,14a,15,15a,16a,16b-octahydro-3H-cyclotrideca[d]oxireno[f]isoindole-8,11,12(13H)-tri\none","Molecular Formula":"C32H36N2O5","SMILES":"[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@]11C(=O)\\C=C\\C(=O)[C@H](O)\\C(C)=C\\[C@@H](C)C\\C=C\\[C@@]21[H]","InChI":"InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1","InChIKey":"OUMWCYMRLMEZJH-VOXRAUTJSA-N","Average Mass":528.649,"Monoisotopic Mass":528.26242}
{"CAS":"61325-80-2","Substance Name":"Flumezapine","IUPAC Name":"7-Fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1,5]benzodiazepine","Molecular Formula":"C17H19FN4S","SMILES":"CN1CCN(CC1)C1=C2C=C(C)SC2=NC2=C(N1)C=C(F)C=C2","InChI":"InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,19H,5-8H2,1-2H3","InChIKey":"CABBDKQGQDDPQA-UHFFFAOYSA-N","Average Mass":330.43,"Monoisotopic Mass":330.13145}
{"CAS":"3737-09-5","Substance Name":"Disopyramide","IUPAC Name":"4-[Di(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanamide","Molecular Formula":"C21H29N3O","SMILES":"CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=N1)C(C)C","InChI":"InChI=1/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)","InChIKey":"UVTNFZQICZKOEM-UHFFFAOYSA-N","Average Mass":339.483,"Monoisotopic Mass":339.23106}
{"CAS":"10397-75-8","Substance Name":"Iocarmic acid","IUPAC Name":"3,3'-[(1,6-Dioxohexane-1,6-diyl)bis(azanediyl)]bis[2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid]","Molecular Formula":"C24H20I6N4O8","SMILES":"CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(=O)NC)=C(I)C(C(O)=O)=C2I)=C1I","InChI":"InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)","InChIKey":"SMQYOVYWPWASGU-UHFFFAOYSA-N","Average Mass":1253.871,"Monoisotopic Mass":1253.55493}
{"CAS":"175340-20-2","Substance Name":"(3aS)-2,3,3a,4-Tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide","IUPAC Name":"(3aS)-2,3,3a,4-Tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,2,4]benzothiadiazine-5,5(1H)-dione","Molecular Formula":"C10H12N2O2S","SMILES":"[H][C@]12CCCN1C1=CC=CC=C1S(=O)(=O)N2","InChI":"InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1","InChIKey":"MNTIJYGEITVWHU-SNVBAGLBSA-N","Average Mass":224.28,"Monoisotopic Mass":224.06195}
{"CAS":"4519-28-2","Substance Name":"Tetramethylphosphonium bromide","IUPAC Name":"Tetramethylphosphanium bromide","Molecular Formula":"C4H12BrP","SMILES":"[Br-].C[P+](C)(C)C","InChI":"InChI=1S/C4H12P.BrH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1","InChIKey":"ZTXFOCMYRCGSMU-UHFFFAOYSA-M","Average Mass":171.018,"Monoisotopic Mass":169.986}
{"CAS":"35794-11-7","Substance Name":"Piperidine, 3,5-dimethyl-","IUPAC Name":"3,5-Dimethylpiperidine","Molecular Formula":"C7H15N","SMILES":"CC1CNCC(C)C1","InChI":"InChI=1S/C7H15N/c1-6-3-7(2)5-8-4-6/h6-8H,3-5H2,1-2H3","InChIKey":"IDWRJRPUIXRFRX-UHFFFAOYSA-N","Average Mass":113.204,"Monoisotopic Mass":113.12045}
{"CAS":"7772-98-7","Substance Name":"Sodium thiosulfate","IUPAC Name":"Disodium sulfurothioate","Molecular Formula":"Na2O3S2","SMILES":"[Na+].[Na+].[O-]S([S-])(=O)=O","InChI":"InChI=1S/2Na.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2","InChIKey":"AKHNMLFCWUSKQB-UHFFFAOYSA-L","Average Mass":158.1,"Monoisotopic Mass":157.90842}
{"CAS":"106-60-5","Substance Name":"Aminolevulinic acid","IUPAC Name":"5-Amino-4-oxopentanoic acid","Molecular Formula":"C5H9NO3","SMILES":"NCC(=O)CCC(O)=O","InChI":"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","InChIKey":"ZGXJTSGNIOSYLO-UHFFFAOYSA-N","Average Mass":131.131,"Monoisotopic Mass":131.05824}
{"CAS":"10026-03-6","Substance Name":"Selenium chloride (SeCl4), (T-4)-","IUPAC Name":"Tetrachloro-lambda~4~-selane","Molecular Formula":"Cl4Se","SMILES":"Cl[Se](Cl)(Cl)Cl","InChI":"InChI=1S/Cl4Se/c1-5(2,3)4","InChIKey":"LNBXMNQCXXEHFT-UHFFFAOYSA-N","Average Mass":220.77,"Monoisotopic Mass":219.79193}
{"CAS":"23095-44-5","Substance Name":"3,3,5-Trimethyl-3,11-dihydropyrano[3,2-a]carbazole","IUPAC Name":"3,3,5-Trimethyl-3,11-dihydropyrano[3,2-a]carbazole","Molecular Formula":"C18H17NO","SMILES":"CC1=C2OC(C)(C)C=CC2=C2NC3=CC=CC=C3C2=C1","InChI":"InChI=1S/C18H17NO/c1-11-10-14-12-6-4-5-7-15(12)19-16(14)13-8-9-18(2,3)20-17(11)13/h4-10,19H,1-3H3","InChIKey":"GAEQWKVGMHUUKO-UHFFFAOYSA-N","Average Mass":263.34,"Monoisotopic Mass":263.13101}
{"CAS":"701-44-0","Substance Name":"N'-Methyl-2-pyridone-5-carboxamide","IUPAC Name":"1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide","Molecular Formula":"C7H8N2O2","SMILES":"CN1C=C(C=CC1=O)C(N)=O","InChI":"InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)","InChIKey":"JLQSXXWTCJPCBC-UHFFFAOYSA-N","Average Mass":152.153,"Monoisotopic Mass":152.05858}
{"CAS":"7486-26-2","Substance Name":"Bromous acid, sodium salt (1:1)","IUPAC Name":"Sodium bromite","Molecular Formula":"BrNaO2","SMILES":"[Na+].[O-][Br]=O","InChI":"InChI=1S/BrHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1","InChIKey":"NYCVSSWORUBFET-UHFFFAOYSA-M","Average Mass":134.892,"Monoisotopic Mass":133.89794}
{"CAS":"58409-59-9","Substance Name":"8-[3-(tert-Butylamino)-2-hydroxypropoxy]-5-methyl-2H-1-benzopyran-2-one","IUPAC Name":"8-[3-(tert-Butylamino)-2-hydroxypropoxy]-5-methyl-2H-1-benzopyran-2-one","Molecular Formula":"C17H23NO4","SMILES":"CC1=C2C=CC(=O)OC2=C(OCC(O)CNC(C)(C)C)C=C1","InChI":"InChI=1/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3","InChIKey":"CIJVBYRUFLGDHY-UHFFFAOYSA-N","Average Mass":305.374,"Monoisotopic Mass":305.16271}
{"CAS":"3443-58-1","Substance Name":"D-(-)-3-Phosphoglyceric acid","IUPAC Name":"(2R)-2-Hydroxy-3-(phosphonooxy)propanoic acid","Molecular Formula":"C3H7O7P","SMILES":"O[C@H](COP(O)(O)=O)C(O)=O","InChI":"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1","InChIKey":"OSJPPGNTCRNQQC-UWTATZPHSA-N","Average Mass":186.056,"Monoisotopic Mass":185.99294}
{"CAS":"437-38-7","Substance Name":"Fentanyl","IUPAC Name":"N-Phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide","Molecular Formula":"C22H28N2O","SMILES":"CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","InChI":"InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3","InChIKey":"PJMPHNIQZUBGLI-UHFFFAOYSA-N","Average Mass":336.479,"Monoisotopic Mass":336.22016}
{"CAS":"13440-24-9","Substance Name":"Meso-Stilbene dibromide","IUPAC Name":"1,1'-[(1R,2S)-1,2-Dibromoethane-1,2-diyl]dibenzene","Molecular Formula":"C14H12Br2","SMILES":"Br[C@@H]([C@@H](Br)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C14H12Br2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+","InChIKey":"GKESIQQTGWVOLH-OKILXGFUNA-N","Average Mass":340.058,"Monoisotopic Mass":337.93058}
{"CAS":"13709-56-3","Substance Name":"Plutonium tetrafluoride","IUPAC Name":"Plutonium(4+) tetrafluoride","Molecular Formula":"F4Pu","SMILES":"F[Pu](F)(F)F","InChI":"InChI=1S/4FH.Pu/h4*1H;/q;;;;+4/p-4","InChIKey":"USCBBUFEOOSGAJ-UHFFFAOYSA-J","Average Mass":319.994,"Monoisotopic Mass":319.994}
{"CAS":"69123-98-4","Substance Name":"Fialuridine","Molecular Formula":"C9H10FIN2O5","SMILES":"OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)N1C=C(I)C(=O)NC1=O","InChI":"InChI=1/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/s2","InChIKey":"IPVFGAYTKQKGBM-VHAFWRJGNA-N","Average Mass":372.091,"Monoisotopic Mass":371.96184}
{"CAS":"5854-93-3","Substance Name":"L-2-Amino-3-(N-nitroso)hydroxylaminopropionic acid","Molecular Formula":"C3H7N3O4","SMILES":"N[C@@H](CN(O)N=O)C(O)=O","InChI":"InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1","InChIKey":"MLFKVJCWGUZWNV-REOHCLBHSA-N","Average Mass":149.106,"Monoisotopic Mass":149.04366}
{"CAS":"114977-28-5","Substance Name":"Docetaxel","IUPAC Name":"4-(Acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-4alpha,5beta-5,20-epoxytax-11-en-2alpha-yl benzoate","Molecular Formula":"C43H53NO14","SMILES":"[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1","InChI":"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1","InChIKey":"ZDZOTLJHXYCWBA-VCVYQWHSSA-N","Average Mass":807.89,"Monoisotopic Mass":807.3466}
{"CAS":"850140-72-6","Substance Name":"Afatinib","IUPAC Name":"(2E)-N-[4-(3-Chloro-4-fluoroanilino)-7-{[(3S)-oxolan-3-yl]oxy}quinazolin-6-yl]-4-(dimethylamino)but-2-enamide","Molecular Formula":"C24H25ClFN5O3","SMILES":"CN(C)C\\C=C\\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1","InChI":"InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1","InChIKey":"ULXXDDBFHOBEHA-CWDCEQMOSA-N","Average Mass":485.94,"Monoisotopic Mass":485.163}
{"CAS":"38677-94-0","Substance Name":"Nortilidine","IUPAC Name":"Ethyl (1R,6S)-6-(methylamino)-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate","Molecular Formula":"C16H21NO2","SMILES":"CCOC(=O)[C@]1(CCC=C[C@@H]1NC)C1=CC=CC=C1","InChI":"InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1","InChIKey":"PDJZPNKVLDWEKI-GOEBONIOSA-N","Average Mass":259.349,"Monoisotopic Mass":259.15723}
{"CAS":"424-89-5","Substance Name":"Clomegestone acetate","IUPAC Name":"6-Chloro-16alpha-methyl-3,20-dioxopregna-4,6-dien-17-yl acetate","Molecular Formula":"C24H31ClO4","SMILES":"[H][C@@]12C[C@@H](C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C24H31ClO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-13,17-19H,6-10H2,1-5H3/t13-,17-,18+,19+,22-,23+,24+/m1/s1","InChIKey":"WWSKHPDYSWDMNC-YRNSVOBJSA-N","Average Mass":418.96,"Monoisotopic Mass":418.19109}
{"CAS":"51371-34-7","Substance Name":"DL-Amygdalin","Molecular Formula":"C20H27NO11","SMILES":"OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1","InChIKey":"XUCIJNAGGSZNQT-SWRVSKMJSA-N","Average Mass":457.432,"Monoisotopic Mass":457.15841}
{"CAS":"80041-00-5","Substance Name":"5-Butyl-4-methyldihydro-2(3H)-furanone, cis-(-)-","IUPAC Name":"(4S,5S)-5-Butyl-4-methyloxolan-2-one","Molecular Formula":"C9H16O2","SMILES":"CCCC[C@@H]1OC(=O)C[C@@H]1C","InChI":"InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1","InChIKey":"WNVCMFHPRIBNCW-YUMQZZPRSA-N","Average Mass":156.225,"Monoisotopic Mass":156.11503}
{"CAS":"3352-57-6","Substance Name":"Hydroxyl","IUPAC Name":"Oxidanyl","Molecular Formula":"HO","SMILES":"[OH]","InChI":"InChI=1S/HO/h1H","InChIKey":"TUJKJAMUKRIRHC-UHFFFAOYSA-N","Average Mass":17.007,"Monoisotopic Mass":17.00274}
{"CAS":"494844-07-4","Substance Name":"NESS 0327","IUPAC Name":"8-Chloro-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-1,4,5,6-tetrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide","Molecular Formula":"C24H23Cl3N4O","SMILES":"ClC1=CC(Cl)=C(C=C1)N1N=C(C(=O)NN2CCCCC2)C2=C1C1=C(CCC2)C=C(Cl)C=C1","InChI":"InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)","InChIKey":"NCXBPZJQQSNIRA-UHFFFAOYSA-N","Average Mass":489.83,"Monoisotopic Mass":488.09375}
{"CAS":"NOCAS_1336161","Substance Name":"Cyclopropa-1,2,3-triene","Molecular Formula":"C3","SMILES":"C=1=C=C=1","InChI":"InChI=1S/C3/c1-2-3-1","InChIKey":"YFIWEVIZVZPDMO-UHFFFAOYSA-N","Average Mass":36.033,"Monoisotopic Mass":36}
{"CAS":"17354-14-2","Substance Name":"1,4-Bis(butylamino)anthracene-9,10-dione","IUPAC Name":"1,4-Bis(butylamino)anthracene-9,10-dione","Molecular Formula":"C22H26N2O2","SMILES":"CCCCNC1=CC=C(NCCCC)C2=C1C(=O)C1=C(C=CC=C1)C2=O","InChI":"InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3","InChIKey":"OCQDPIXQTSYZJL-UHFFFAOYSA-N","Average Mass":350.462,"Monoisotopic Mass":350.19943}
{"CAS":"50-00-0","Substance Name":"Formaldehyde","IUPAC Name":"Formaldehyde","Molecular Formula":"CH2O","SMILES":"C=O","InChI":"InChI=1S/CH2O/c1-2/h1H2","InChIKey":"WSFSSNUMVMOOMR-UHFFFAOYSA-N","Average Mass":30.026,"Monoisotopic Mass":30.01056}
{"CAS":"10377-58-9","Substance Name":"Magnesium iodide (MgI2)","IUPAC Name":"Magnesium diiodide","Molecular Formula":"I2Mg","SMILES":"I[Mg]I","InChI":"InChI=1S/2HI.Mg/h2*1H;/q;;+2/p-2","InChIKey":"BLQJIBCZHWBKSL-UHFFFAOYSA-L","Average Mass":278.114,"Monoisotopic Mass":277.79398}
{"CAS":"138112-76-2","Substance Name":"Agomelatine","IUPAC Name":"N-[2-(7-Methoxynaphthalen-1-yl)ethyl]acetamide","Molecular Formula":"C15H17NO2","SMILES":"COC1=CC2=C(CCNC(C)=O)C=CC=C2C=C1","InChI":"InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)","InChIKey":"YJYPHIXNFHFHND-UHFFFAOYSA-N","Average Mass":243.306,"Monoisotopic Mass":243.12593}
{"CAS":"243866-64-0","Substance Name":"Knölker complex","Molecular Formula":"C17H28FeO3Si2","SMILES":"[H-].[O]#C[Fe++]C#[O].C[Si](C)(C)[C-]1C(O)=C(C2=C1CCCC2)[Si](C)(C)C","InChI":"InChI=1S/C15H27OSi2.2CO.Fe.H/c1-17(2,3)14-11-9-7-8-10-12(11)15(13(14)16)18(4,5)6;2*1-2;;/h16H,7-10H2,1-6H3;;;;/q-1;;;+2;-1","InChIKey":"MUILZBZFFWERGV-UHFFFAOYSA-N","Average Mass":392.423,"Monoisotopic Mass":392.09263}
{"CAS":"7240-37-1","Substance Name":"7-Aminoactinomycin D","IUPAC Name":"2,7-Diamino-4,6-dimethyl-3-oxo-N~1~,N~9~-bis[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-di\ncarboxamide","Molecular Formula":"C62H87N13O16","SMILES":"CC(C)C1NC(=O)C(NC(=O)C2=C3N=C4C(OC3=C(C)C(N)=C2)=C(C)C(=O)C(N)=C4C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(NC2=O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O","InChI":"InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)","InChIKey":"YXHLJMWYDTXDHS-UHFFFAOYSA-N","Average Mass":1270.453,"Monoisotopic Mass":1269.63937}
{"CAS":"60-32-2","Substance Name":"Aminocaproic acid","IUPAC Name":"6-Aminohexanoic acid","Molecular Formula":"C6H13NO2","SMILES":"NCCCCCC(O)=O","InChI":"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","InChIKey":"SLXKOJJOQWFEFD-UHFFFAOYSA-N","Average Mass":131.175,"Monoisotopic Mass":131.09463}
{"CAS":"10415-75-5","Substance Name":"Mercurous nitrate","Molecular Formula":"HgNO3","SMILES":"[Hg+].[O-][N+]([O-])=O","InChI":"InChI=1S/Hg.NO3/c;2-1(3)4/q+1;-1","InChIKey":"DRXYRSRECMWYAV-UHFFFAOYSA-N","Average Mass":262.59,"Monoisotopic Mass":263.95846}
{"CAS":"37204-72-1","Substance Name":"2-Methoxy-4-[(E)-2-[2,4,10-tris[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,5,7,11-tetraoxa-6-boroniaspiro[5.5]undecan-8-yl]ethenyl]phenol;chloride","IUPAC Name":"2,4,8,10-Tetrakis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,5,7,11-tetraoxa-6-boraspiro[5.5]undecan-6-ium chloride","Molecular Formula":"C42H44BClO12","SMILES":"[Cl-].COC1=C(O)C=CC(\\C=C\\C2CC(O[B+]3(O2)OC(CC(O3)\\C=C\\C2=CC(OC)=C(O)C=C2)\\C=C\\C2=CC(OC)=C(O)C=C2)\\C=C\\C2=CC(OC)=C(O)C=C2)=C1","InChI":"InChI=1/C42H44BO12.ClH/c1-48-39-21-27(9-17-35(39)44)5-13-31-25-32(14-6-28-10-18-36(45)40(22-28)49-2)53-43(52-31)54-33(15-7-29-11-19-37(46)41(23-29)50-3)26-34(55-43)16-8-30-12-20-38(47)42(24-30)51-4;/h5-24,31-34,44-47H,25-26H2,1-4H3;1H/q+1;/p-1/b13-5+,14-6+,15-7+,16-8+;","InChIKey":"XZWTYNUGOWPDCM-JWMINOHINA-M","Average Mass":787.06,"Monoisotopic Mass":786.26144}
{"CAS":"NOCAS_1031661","Substance Name":"Catechin-5-O-glucoside","Molecular Formula":"C21H24O11","SMILES":"OC[C@H]1O[C@@H](OC2=C3C[C@@H](O)[C@H](OC3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","InChI":"InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16-,17-,18+,19-,20-,21-/m1/s1","InChIKey":"ZESJTWVSXGZYTD-NJOLZHPTSA-N","Average Mass":452.412,"Monoisotopic Mass":452.13186}
{"CAS":"160041-34-9","Substance Name":"Perrottetinene","Molecular Formula":"C24H28O2","SMILES":"[H][C@@]12C=C(C)CC[C@]1([H])C(C)(C)OC1=C2C(O)=CC(CCC2=CC=CC=C2)=C1","InChI":"InChI=1S/C24H28O2/c1-16-9-12-20-19(13-16)23-21(25)14-18(15-22(23)26-24(20,2)3)11-10-17-7-5-4-6-8-17/h4-8,13-15,19-20,25H,9-12H2,1-3H3/t19-,20+/m1/s1","InChIKey":"DYHMKBLKWFFFSZ-UXHICEINSA-N","Average Mass":348.486,"Monoisotopic Mass":348.20893}
{"CAS":"12038-13-0","Substance Name":"Praseodymium sulfide (2/3)","IUPAC Name":"Praseodymium sulfide (2/3)","Molecular Formula":"Pr2S3","SMILES":"[S--].[S--].[S--].[Pr+3].[Pr+3]","InChI":"InChI=1S/2Pr.3S/q2*+3;3*-2","InChIKey":"VUXGXCBXGJZHNB-UHFFFAOYSA-N","Average Mass":378,"Monoisotopic Mass":377.73153}
{"CAS":"63-02-5","Substance Name":"16alpha-Hydroxyandrostenedione","IUPAC Name":"16alpha-Hydroxyandrost-4-ene-3,17-dione","Molecular Formula":"C19H26O3","SMILES":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O","InChI":"InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1","InChIKey":"SSBCZTXGVMMZOT-NBBHSKLNSA-N","Average Mass":302.414,"Monoisotopic Mass":302.1882}
{"CAS":"611-59-6","Substance Name":"1,7-Dimethylxanthine","IUPAC Name":"1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C7H8N4O2","SMILES":"CN1C=NC2=C1C(=O)N(C)C(=O)N2","InChI":"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)","InChIKey":"QUNWUDVFRNGTCO-UHFFFAOYSA-N","Average Mass":180.167,"Monoisotopic Mass":180.06473}
{"CAS":"3734-33-6","Substance Name":"Denatonium benzoate","IUPAC Name":"N-Benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium benzoate","Molecular Formula":"C28H34N2O3","SMILES":"[O-]C(=O)C1=CC=CC=C1.CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1","InChI":"InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)","InChIKey":"VWTINHYPRWEBQY-UHFFFAOYSA-N","Average Mass":446.591,"Monoisotopic Mass":446.25694}
{"CAS":"9002-81-7","Substance Name":"Poly(oxymethylene)"}
{"CAS":"25151-81-9","Substance Name":"Prostanoic acid","IUPAC Name":"Prostan-1-oic acid","Molecular Formula":"C20H38O2","SMILES":"CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O","InChI":"InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1","InChIKey":"WGJJROVFWIXTPA-OALUTQOASA-N","Average Mass":310.522,"Monoisotopic Mass":310.28718}
{"CAS":"2238-90-6","Substance Name":"Psychosine","IUPAC Name":"(4E)-2-Amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside","Molecular Formula":"C24H47NO7","SMILES":"CCCCCCCCCCCCC\\C=C\\C(O)C(N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24-/m1/s1","InChIKey":"HHJTWTPUPVQKNA-COTUJBGDSA-N","Average Mass":461.64,"Monoisotopic Mass":461.33525}
{"CAS":"13843-28-2","Substance Name":"Chromium hexafluoride","Molecular Formula":"CrF6","SMILES":"[F-].[F-].[F-].[F-].[F-].[F-].[Cr+6]","InChI":"InChI=1S/Cr.6FH/h;6*1H/q+6;;;;;;/p-6","InChIKey":"ZLMUYRIFFZDBSE-UHFFFAOYSA-H","Average Mass":165.9865,"Monoisotopic Mass":165.93093}
{"CAS":"635715-01-4","Substance Name":"Inotuzumab_ozogamicin"}
{"CAS":"5802-61-9","Substance Name":"Bisulepin","IUPAC Name":"N,N-Dimethyl-3-(thieno[2,3-c][2]benzothiepin-4(9H)-ylidene)propan-1-amine","Molecular Formula":"C17H19NS2","SMILES":"CN(C)CCC=C1C2=C(SC=C2)SCC2=CC=CC=C12","InChI":"InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3","InChIKey":"ZLJLUTCIUOCIQM-UHFFFAOYSA-N","Average Mass":301.47,"Monoisotopic Mass":301.09589}
{"CAS":"6704-31-0","Substance Name":"Oxetan-3-one","IUPAC Name":"Oxetan-3-one","Molecular Formula":"C3H4O2","SMILES":"O=C1COC1","InChI":"InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2","InChIKey":"ROADCYAOHVSOLQ-UHFFFAOYSA-N","Average Mass":72.063,"Monoisotopic Mass":72.02113}
{"CAS":"499-50-3","Substance Name":"Uvitonic acid","IUPAC Name":"6-Methylpyridine-2,4-dicarboxylic acid","Molecular Formula":"C8H7NO4","SMILES":"CC1=CC(=CC(=N1)C(O)=O)C(O)=O","InChI":"InChI=1S/C8H7NO4/c1-4-2-5(7(10)11)3-6(9-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)","InChIKey":"KPJDOBLKTXEADO-UHFFFAOYSA-N","Average Mass":181.147,"Monoisotopic Mass":181.03751}
{"CAS":"13453-84-4","Substance Name":"Lithium silicate (Li4SiO4)","IUPAC Name":"Tetralithium orthosilicate","Molecular Formula":"Li4O4Si","SMILES":"[Li+].[Li+].[Li+].[Li+].[O-][Si]([O-])([O-])[O-]","InChI":"InChI=1S/4Li.O4Si/c;;;;1-5(2,3)4/q4*+1;-4","InChIKey":"YTZVWGRNMGHDJE-UHFFFAOYSA-N","Average Mass":119.84,"Monoisotopic Mass":120.0206}
{"CAS":"10031-27-3","Substance Name":"Tellurium bromide (TeBr4), (T-4)-","IUPAC Name":"Tetrabromo-lambda~4~-tellane","Molecular Formula":"Br4Te","SMILES":"Br[Te](Br)(Br)Br","InChI":"InChI=1S/Br4Te/c1-5(2,3)4","InChIKey":"PTYIPBNVDTYPIO-UHFFFAOYSA-N","Average Mass":447.22,"Monoisotopic Mass":445.57957}
{"CAS":"7416-34-4","Substance Name":"Molindone","IUPAC Name":"3-Ethyl-2-methyl-5-[(morpholin-4-yl)methyl]-1,5,6,7-tetrahydro-4H-indol-4-one","Molecular Formula":"C16H24N2O2","SMILES":"CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2","InChI":"InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3","InChIKey":"KLPWJLBORRMFGK-UHFFFAOYSA-N","Average Mass":276.38,"Monoisotopic Mass":276.18378}
{"CAS":"5843-65-2","Substance Name":"Higenamine","IUPAC Name":"1-[(4-Hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol","Molecular Formula":"C16H17NO3","SMILES":"OC1=CC=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1","InChI":"InChI=1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2","InChIKey":"WZRCQWQRFZITDX-UHFFFAOYSA-N","Average Mass":271.316,"Monoisotopic Mass":271.12084}
{"CAS":"532387-86-3","Substance Name":"Esculeoside A","IUPAC Name":"(14xi,23S,25S)-27-(beta-D-Glucopyranosyloxy)-3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}-5alpha,22alpha-spirosolan-23-y\nl acetate","Molecular Formula":"C58H95NO29","SMILES":"C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11NC[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1OC(C)=O","InChI":"InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,27-,28?,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53+,54-,55-,56-,57-,58-/m0/s1","InChIKey":"VSQBWNYALURFOT-KVABEBGASA-N","Average Mass":1270.376,"Monoisotopic Mass":1269.59898}
{"CAS":"107-41-5","Substance Name":"2-Methyl-2,4-pentanediol","IUPAC Name":"2-Methylpentane-2,4-diol","Molecular Formula":"C6H14O2","SMILES":"CC(O)CC(C)(C)O","InChI":"InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3","InChIKey":"SVTBMSDMJJWYQN-UHFFFAOYSA-N","Average Mass":118.176,"Monoisotopic Mass":118.09938}
{"CAS":"15995-42-3","Substance Name":"2-(Aminomethyl)-2-methyl-1,3-propanediamine","IUPAC Name":"2-(Aminomethyl)-2-methylpropane-1,3-diamine","Molecular Formula":"C5H15N3","SMILES":"CC(CN)(CN)CN","InChI":"InChI=1S/C5H15N3/c1-5(2-6,3-7)4-8/h2-4,6-8H2,1H3","InChIKey":"UGDSCHVVUPHIFM-UHFFFAOYSA-N","Average Mass":117.196,"Monoisotopic Mass":117.1266}
{"CAS":"40580-59-4","Substance Name":"Guanadrel","IUPAC Name":"N-[(1,4-Dioxaspiro[4.5]decan-2-yl)methyl]guanidine","Molecular Formula":"C10H19N3O2","SMILES":"NC(=N)NCC1COC2(CCCCC2)O1","InChI":"InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)","InChIKey":"HPBNRIOWIXYZFK-UHFFFAOYSA-N","Average Mass":213.281,"Monoisotopic Mass":213.14773}
{"CAS":"1255-35-2","Substance Name":"Fluprednidene acetate","IUPAC Name":"(8xi,14xi)-9-Fluoro-11beta,17-dihydroxy-16-methylidene-3,20-dioxopregna-1,4-dien-21-yl acetate","Molecular Formula":"C24H29FO6","SMILES":"CC(=O)OCC(=O)[C@@]1(O)C(=C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","InChI":"InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17?,18?,19-,21-,22-,23-,24-/m0/s1","InChIKey":"DEFOZIFYUBUHHU-CODDRGOBSA-N","Average Mass":432.488,"Monoisotopic Mass":432.19482}
{"CAS":"937176-80-2","Substance Name":"Foretinib","IUPAC Name":"N-[3-Fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboximidic acid","Molecular Formula":"C34H34F2N4O6","SMILES":"COC1=C(OCCCN2CCOCC2)C=C2N=CC=C(OC3=C(F)C=C(C=C3)N=C(O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C2=C1","InChI":"InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)","InChIKey":"CXQHYVUVSFXTMY-UHFFFAOYSA-N","Average Mass":632.665,"Monoisotopic Mass":632.24464}
{"CAS":"5966-41-6","Substance Name":"Diisopromine","IUPAC Name":"3,3-Diphenyl-N,N-di(propan-2-yl)propan-1-amine","Molecular Formula":"C21H29N","SMILES":"CC(C)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C","InChI":"InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3","InChIKey":"YBJKOPHEJOMRMN-UHFFFAOYSA-N","Average Mass":295.47,"Monoisotopic Mass":295.23}
{"CAS":"NOCAS_860788","Substance Name":"2‐Amino‐5‐(N',N'‐dimethylcarbamimidamido)pentanoic  acid","IUPAC Name":"N~5~-(N,N-Dimethylcarbamimidoyl)ornithine","Molecular Formula":"C8H18N4O2","SMILES":"CN(C)C(=N)NCCCC(N)C(O)=O","InChI":"InChI=1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)","InChIKey":"YDGMGEXADBMOMJ-UHFFFAOYSA-N","Average Mass":202.258,"Monoisotopic Mass":202.14298}
{"CAS":"495-42-1","Substance Name":"Halostachine","IUPAC Name":"(1R)-2-(Methylamino)-1-phenylethan-1-ol","Molecular Formula":"C9H13NO","SMILES":"CNC[C@H](O)C1=CC=CC=C1","InChI":"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/t9-/m0/s1","InChIKey":"ZCTYHONEGJTYQV-VIFPVBQESA-N","Average Mass":151.209,"Monoisotopic Mass":151.09971}
{"CAS":"22967-92-6","Substance Name":"Methyl mercury(II) cation","Molecular Formula":"CH2Hg","SMILES":"[CH2-][Hg++]","InChI":"InChI=1S/CH2.Hg/h1H2;/q-1;+2","InChIKey":"LNBOEDRWFGIRKL-UHFFFAOYSA-N","Average Mass":214.62,"Monoisotopic Mass":215.98574}
{"CAS":"89354-45-0","Substance Name":"Riligustilide","Molecular Formula":"C24H28O4","SMILES":"CCC\\C=C1/OC(=O)C2=C1CC[C@@H]1[C@H](CCC)[C@]3(OC(=O)C4=C3CCC=C4)[C@H]21","InChI":"InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m1/s1","InChIKey":"TYSOMZQRYGBSKN-DRQJQJQISA-N","Average Mass":380.484,"Monoisotopic Mass":380.19876}
{"CAS":"77-66-7","Substance Name":"Butanamide, N-[(acetylamino)carbonyl]-2-bromo-2-ethyl-","IUPAC Name":"N-(Acetylcarbamoyl)-2-bromo-2-ethylbutanamide","Molecular Formula":"C9H15BrN2O3","SMILES":"CCC(Br)(CC)C(=O)NC(=O)NC(C)=O","InChI":"InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)","InChIKey":"SAZUGELZHZOXHB-UHFFFAOYSA-N","Average Mass":279.134,"Monoisotopic Mass":278.02661}
{"CAS":"61032-80-2","Substance Name":"Papulacandin B","Molecular Formula":"C47H64O17","SMILES":"CCC(C)CC\\C=C\\C=C(/C)C(O)C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCC3=C2C(O)=CC(O)=C3)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\\C=C\\C=C\\C=C\\C(O)CC)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28?,31?,33?,35-,36-,40+,41+,42-,43-,44+,45-,46+,47+/m1/s1","InChIKey":"UJLFRJFJTPPIOK-DOERTBJDSA-N","Average Mass":901.012,"Monoisotopic Mass":900.41435}
{"CAS":"1391499-52-7","Substance Name":"DMBMPP","Molecular Formula":"C21H26BrNO3","SMILES":"COC1=CC(C[C@@H]2CCC[C@H](N2)C2=C(OC)C=CC=C2)=C(OC)C=C1Br","InChI":"InChI=1S/C21H26BrNO3/c1-24-19-10-5-4-8-16(19)18-9-6-7-15(23-18)11-14-12-21(26-3)17(22)13-20(14)25-2/h4-5,8,10,12-13,15,18,23H,6-7,9,11H2,1-3H3/t15-,18-/m0/s1","InChIKey":"KMVGLBONODPTDY-YJBOKZPZSA-N","Average Mass":420.347,"Monoisotopic Mass":419.10961}
{"CAS":"72461-17-7","Substance Name":"Einsteinium(III) bromide","Molecular Formula":"Br3Es","SMILES":"[Br-].[Br-].[Br-].[Es+3]","InChI":"InChI=1S/3BrH.Es/h3*1H;/q;;;+3/p-3","InChIKey":"DZNKCNTXZZNHQG-UHFFFAOYSA-K","Average Mass":491.712,"Monoisotopic Mass":488.755}
{"CAS":"1401-55-4","Substance Name":"Tannic acid"}
{"CAS":"57-74-9","Substance Name":"Chlordane","IUPAC Name":"1,2,4,5,6,7,8,8-Octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene","Molecular Formula":"C10H6Cl8","SMILES":"ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl","InChI":"InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2","InChIKey":"BIWJNBZANLAXMG-UHFFFAOYSA-N","Average Mass":409.76,"Monoisotopic Mass":405.79777}
{"CAS":"7784-01-2","Substance Name":"Silver chromate(VI)","IUPAC Name":"Chromium(6+) silver(1+) oxide (1/2/4)","Molecular Formula":"Ag2CrO4","SMILES":"[O--].[O--].[O--].[O--].[Cr+6].[Ag+].[Ag+]","InChI":"InChI=1S/2Ag.Cr.4O/q2*+1;+6;4*-2","InChIKey":"MUENKCQZBAJZFQ-UHFFFAOYSA-N","Average Mass":331.729,"Monoisotopic Mass":329.73034}
{"CAS":"67719-69-1","Substance Name":"Tebbe's reagent","IUPAC Name":"Titanium(4+) chloride cyclopenta-2,4-dien-1-ide (dimethylalumanyl)methanide (1/1/2/1)","Molecular Formula":"C13H18AlClTi","SMILES":"[Cl-].[Ti+4].C[Al](C)[CH2-].[CH-]1C=CC=C1.[CH-]1C=CC=C1","InChI":"InChI=1S/2C5H5.2CH3.CH2.Al.ClH.Ti/c2*1-2-4-5-3-1;;;;;;/h2*1-5H;2*1H3;1H2;;1H;/q2*-1;;;-1;;;+4/p-1","InChIKey":"HIVIAXIRSNAVAD-UHFFFAOYSA-M","Average Mass":284.59,"Monoisotopic Mass":284.03918}
{"CAS":"877603-72-0","Substance Name":"Karavilagenin E","IUPAC Name":"(1R,3aS,3bS,5aR,7S,9aS,9bS,11aR)-1-[(2R)-4-Hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,11a-tetramethyl-1,2,3,3a,3b,7,8,9,9a,10,11,11a-dodecahydro-6H-5a,9b-(epoxymethano)cyclopenta[a]phenanthren-7-ol","Molecular Formula":"C30H48O3","SMILES":"[H][C@@]1(CC[C@@]2(C)[C@]3([H])C=C[C@@]45OC[C@]3(CC[C@]12C)[C@]4([H])CC[C@H](O)C5(C)C)[C@H](C)CC(O)C=C(C)C","InChI":"InChI=1S/C30H48O3/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)23-11-13-30-24(8-9-25(32)26(30,4)5)29(23,18-33-30)15-14-27(22,28)6/h11,13,16,20-25,31-32H,8-10,12,14-15,17-18H2,1-7H3/t20-,21?,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1","InChIKey":"BZKMSMPQWDQSDS-LKOBDAQCSA-N","Average Mass":456.711,"Monoisotopic Mass":456.36034}
{"CAS":"78424-60-9","Substance Name":"[2.2.2.2]Paddlane","Molecular Formula":"C10H16","SMILES":"C1CC23CCC1(CC2)CC3","InChI":"InChI=1S/C10H16/c1-2-10-6-3-9(1,4-7-10)5-8-10/h1-8H2","InChIKey":"OTHAMKACGZSMAU-UHFFFAOYSA-N","Average Mass":136.238,"Monoisotopic Mass":136.1252}
{"CAS":"18771-50-1","Substance Name":"3,4,5,6-Tetrahydrouridine","IUPAC Name":"3,4,5,6-Tetrahydrouridine","Molecular Formula":"C9H14N2O6","SMILES":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O","InChI":"InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","InChIKey":"ZPTBLXKRQACLCR-XVFCMESISA-N","Average Mass":246.219,"Monoisotopic Mass":246.08519}
{"CAS":"501700-11-4","Substance Name":"3,5-Dimethoxy-α-methyl-4-propoxybenzeneethanamine","IUPAC Name":"1-(3,5-Dimethoxy-4-propoxyphenyl)propan-2-amine","Molecular Formula":"C14H23NO3","SMILES":"CCCOC1=C(OC)C=C(CC(C)N)C=C1OC","InChI":"InChI=1/C14H23NO3/c1-5-6-18-14-12(16-3)8-11(7-10(2)15)9-13(14)17-4/h8-10H,5-7,15H2,1-4H3","InChIKey":"KKMCHCCXGKYEKJ-UHFFFAOYNA-N","Average Mass":253.342,"Monoisotopic Mass":253.16779}
{"CAS":"404589-23-7","Substance Name":"Saponins of Chenopodium quinoa"}
{"CAS":"6381-92-6","Substance Name":"Disodium ethylenediaminetetraacetate dihydrate","IUPAC Name":"Sodium 2,2'-{ethane-1,2-diylbis[(carboxymethyl)azanediyl]}diacetate--water (2/1/2) (non-preferred name)","Molecular Formula":"C10H18N2Na2O10","SMILES":"O.O.[Na+].[Na+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O","InChI":"InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2","InChIKey":"OVBJJZOQPCKUOR-UHFFFAOYSA-L","Average Mass":372.238,"Monoisotopic Mass":372.07568}
{"CAS":"462-08-8","Substance Name":"3-Pyridinamine","IUPAC Name":"Pyridin-3-amine","Molecular Formula":"C5H6N2","SMILES":"NC1=CN=CC=C1","InChI":"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","InChIKey":"CUYKNJBYIJFRCU-UHFFFAOYSA-N","Average Mass":94.117,"Monoisotopic Mass":94.0531}
{"CAS":"68956-68-3","Substance Name":"Vegetable oils"}
{"CAS":"3151-82-4","Substance Name":"Alnetin","IUPAC Name":"5-Hydroxy-6,7,8-trimethoxy-2-phenyl-4H-1-benzopyran-4-one","Molecular Formula":"C18H16O6","SMILES":"COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC=CC=C1","InChI":"InChI=1S/C18H16O6/c1-21-16-14(20)13-11(19)9-12(10-7-5-4-6-8-10)24-15(13)17(22-2)18(16)23-3/h4-9,20H,1-3H3","InChIKey":"VOLPCZWHFBZDQT-UHFFFAOYSA-N","Average Mass":328.32,"Monoisotopic Mass":328.09469}
{"CAS":"7783-50-8","Substance Name":"Ferric fluoride","IUPAC Name":"Iron(3+) trifluoride","Molecular Formula":"F3Fe","SMILES":"F[Fe](F)F","InChI":"InChI=1S/3FH.Fe/h3*1H;/q;;;+3/p-3","InChIKey":"SHXXPRJOPFJRHA-UHFFFAOYSA-K","Average Mass":112.84,"Monoisotopic Mass":112.93014}
{"CAS":"545-90-4","Substance Name":"Dimepheptanol","IUPAC Name":"6-(Dimethylamino)-4,4-diphenylheptan-3-ol","Molecular Formula":"C21H29NO","SMILES":"CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3","InChIKey":"QIRAYNIFEOXSPW-UHFFFAOYSA-N","Average Mass":311.469,"Monoisotopic Mass":311.22492}
{"CAS":"258329-46-3","Substance Name":"Fenpiverinium","IUPAC Name":"1-(4-Amino-4-oxo-3,3-diphenylbutyl)-1-methylpiperidin-1-ium","Molecular Formula":"C22H29N2O","SMILES":"C[N+]1(CCC(C(N)=O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCC1","InChI":"InChI=1S/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1","InChIKey":"QDIYJDPBMZUZEH-UHFFFAOYSA-O","Average Mass":337.486,"Monoisotopic Mass":337.22744}
{"CAS":"1935-18-8","Substance Name":"Palmitoylcarnitine","IUPAC Name":"3-(Hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate","Molecular Formula":"C23H45NO4","SMILES":"CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","InChI":"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3","InChIKey":"XOMRRQXKHMYMOC-UHFFFAOYSA-N","Average Mass":399.616,"Monoisotopic Mass":399.33486}
{"CAS":"3876-10-6","Substance Name":"Clominorex","IUPAC Name":"5-(4-Chlorophenyl)-4,5-dihydro-1,3-oxazol-2-amine","Molecular Formula":"C9H9ClN2O","SMILES":"NC1=NCC(O1)C1=CC=C(Cl)C=C1","InChI":"InChI=1/C9H9ClN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-4,8H,5H2,(H2,11,12)","InChIKey":"HAHOPPGVHWVBRR-UHFFFAOYSA-N","Average Mass":196.63,"Monoisotopic Mass":196.04034}
{"CAS":"1271-28-9","Substance Name":"Nickelocene","IUPAC Name":"Nickelocene","Molecular Formula":"C10H10Ni","SMILES":"[Ni].c1cccc1.c1cccc1","Average Mass":188.883,"Monoisotopic Mass":188.01359}
{"CAS":"693-98-1","Substance Name":"2-Methylimidazole","IUPAC Name":"2-Methyl-1H-imidazole","Molecular Formula":"C4H6N2","SMILES":"CC1=NC=CN1","InChI":"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)","InChIKey":"LXBGSDVWAMZHDD-UHFFFAOYSA-N","Average Mass":82.106,"Monoisotopic Mass":82.0531}
{"CAS":"27098-03-9","Substance Name":"Botryodiplodin","IUPAC Name":"1-[(3S,4R)-5-Hydroxy-4-methyloxolan-3-yl]ethan-1-one","Molecular Formula":"C7H12O3","SMILES":"C[C@H]1C(O)OC[C@H]1C(C)=O","InChI":"InChI=1S/C7H12O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6-7,9H,3H2,1-2H3/t4-,6-,7?/m1/s1","InChIKey":"CLYSZQBIUYRLNX-WETFRILZSA-N","Average Mass":144.17,"Monoisotopic Mass":144.07864}
{"CAS":"9001-75-6","Substance Name":"Pepsin A"}
{"CAS":"144665-07-6","Substance Name":"Lubeluzole","IUPAC Name":"(2S)-1-{4-[(1,3-Benzothiazol-2-yl)(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol","Molecular Formula":"C22H25F2N3O2S","SMILES":"CN(C1CCN(C[C@H](O)COC2=CC(F)=C(F)C=C2)CC1)C1=NC2=CC=CC=C2S1","InChI":"InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1","InChIKey":"OZFSWVOEXHGDES-INIZCTEOSA-N","Average Mass":433.52,"Monoisotopic Mass":433.16355}
{"CAS":"NOCAS_1032422","Substance Name":"5-MeO-DiBF","Molecular Formula":"C17H25NO2","SMILES":"COC1=CC2=C(OC=C2CCN(C(C)C)C(C)C)C=C1","InChI":"InChI=1S/C17H25NO2/c1-12(2)18(13(3)4)9-8-14-11-20-17-7-6-15(19-5)10-16(14)17/h6-7,10-13H,8-9H2,1-5H3","InChIKey":"NBFMSQBTYHYVKP-UHFFFAOYSA-N","Average Mass":275.392,"Monoisotopic Mass":275.18853}
{"CAS":"NOCAS_40572","Substance Name":"Orexin"}
{"CAS":"463-40-1","Substance Name":"Linolenic acid","IUPAC Name":"(9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid","Molecular Formula":"C18H30O2","SMILES":"CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O","InChI":"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-","InChIKey":"DTOSIQBPPRVQHS-PDBXOOCHSA-N","Average Mass":278.436,"Monoisotopic Mass":278.22458}
{"CAS":"145599-86-6","Substance Name":"Cerivastatin","IUPAC Name":"(3R,5S,6E)-7-[4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid","Molecular Formula":"C26H34FNO5","SMILES":"COCC1=C(C2=CC=C(F)C=C2)C(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)=C(N=C1C(C)C)C(C)C","InChI":"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1","InChIKey":"SEERZIQQUAZTOL-ANMDKAQQSA-N","Average Mass":459.558,"Monoisotopic Mass":459.2421}
{"CAS":"936694-12-1","Substance Name":"Glesatinib","Molecular Formula":"C31H27F2N5O3S2","SMILES":"COCCNCC1=CC=C(N=C1)C1=CC2=NC=CC(OC3=CC=C(NC(=S)NC(=O)CC4=CC=C(F)C=C4)C=C3F)=C2S1","InChI":"InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42)","InChIKey":"YRCHYHRCBXNYNU-UHFFFAOYSA-N","Average Mass":619.71,"Monoisotopic Mass":619.15234}
{"CAS":"112108-01-7","Substance Name":"Ecopipam","IUPAC Name":"(6aS,13bR)-11-Chloro-7-methyl-6,6a,7,8,9,13b-hexahydro-5H-benzo[d]naphtho[2,1-b]azepin-12-ol","Molecular Formula":"C19H20ClNO","SMILES":"CN1CCC2=C(C=C(O)C(Cl)=C2)[C@@H]2[C@@H]1CCC1=CC=CC=C21","InChI":"InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1","InChIKey":"DMJWENQHWZZWDF-PKOBYXMFSA-N","Average Mass":313.83,"Monoisotopic Mass":313.12334}
{"CAS":"147666-81-7","Substance Name":"Thunberginol B","IUPAC Name":"3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-1H-2-benzopyran-1-one","Molecular Formula":"C15H10O6","SMILES":"OC1=CC(O)=C2C(=O)OC(=CC2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-6,16-19H","InChIKey":"NHFGEHLUROYMEB-UHFFFAOYSA-N","Average Mass":286.239,"Monoisotopic Mass":286.04774}
{"CAS":"107-20-0","Substance Name":"2-Chloroacetaldehyde","IUPAC Name":"Chloroacetaldehyde","Molecular Formula":"C2H3ClO","SMILES":"ClCC=O","InChI":"InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2","InChIKey":"QSKPIOLLBIHNAC-UHFFFAOYSA-N","Average Mass":78.5,"Monoisotopic Mass":77.98724}
{"CAS":"15318-31-7","Substance Name":"Vaska's complex","Molecular Formula":"C37H30ClIrOP2","SMILES":"[Cl-].[Ir+].[C-]#[O+].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/2C18H15P.CO.ClH.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h2*1-15H;;1H;/q;;;;+1/p-1","InChIKey":"CTCCWDNFEUFLCM-UHFFFAOYSA-M","Average Mass":780.26,"Monoisotopic Mass":780.10896}
{"CAS":"121011-80-1","Substance Name":"Pseudopterosin E","Molecular Formula":"C26H38O6","SMILES":"[H][C@@]12CC[C@H](C)C3=C(O)C(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)=C(C)C([C@H](C[C@@H]1C)C=C(C)C)=C23","InChI":"InChI=1S/C26H38O6/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-20(17)19(16)14(5)25(22(18)28)32-26-24(30)23(29)21(27)15(6)31-26/h9,12-13,15-17,21,23-24,26-30H,7-8,10H2,1-6H3/t12-,13-,15-,16-,17+,21+,23+,24-,26-/m0/s1","InChIKey":"LIAAPIYLHKRUNZ-BRPLUSLASA-N","Average Mass":446.584,"Monoisotopic Mass":446.26684}
{"CAS":"13637-84-8","Substance Name":"Sulfuryl chloride fluoride","IUPAC Name":"Sulfuryl chloride fluoride","Molecular Formula":"ClFO2S","SMILES":"FS(Cl)(=O)=O","InChI":"InChI=1S/ClFO2S/c1-5(2,3)4","InChIKey":"IXPAAHZTOUOJJM-UHFFFAOYSA-N","Average Mass":118.51,"Monoisotopic Mass":117.92916}
{"CAS":"54532-46-6","Substance Name":"Proamanullin","Molecular Formula":"C39H54N10O11S","SMILES":"CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)N2","InChI":"InChI=1/C39H54N10O11S/c1-5-18(3)31-36(57)42-15-29(52)43-26-17-61(60)38-22(21-10-9-20(50)12-23(21)46-38)13-24(33(54)41-16-30(53)47-31)44-37(58)32(19(4)6-2)48-35(56)27-8-7-11-49(27)39(59)25(14-28(40)51)45-34(26)55/h9-10,12,18-19,24-27,31-32,46,50H,5-8,11,13-17H2,1-4H3,(H2,40,51)(H,41,54)(H,42,57)(H,43,52)(H,44,58)(H,45,55)(H,47,53)(H,48,56)","InChIKey":"CTYHFRWAIRSHQT-UHFFFAOYNA-N","Average Mass":870.98,"Monoisotopic Mass":870.36942}
{"CAS":"60953-19-7","Substance Name":"Gallium arsenide phosphide (Ga(As,P))"}
{"CAS":"2442-10-6","Substance Name":"Oct-1-en-3-yl acetate","IUPAC Name":"Oct-1-en-3-yl acetate","Molecular Formula":"C10H18O2","SMILES":"CCCCCC(OC(C)=O)C=C","InChI":"InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3","InChIKey":"DOJDQRFOTHOBEK-UHFFFAOYSA-N","Average Mass":170.252,"Monoisotopic Mass":170.13068}
{"CAS":"13510-35-5","Substance Name":"Indium(III) iodide","IUPAC Name":"Indium triiodide","Molecular Formula":"I3In","SMILES":"I[In](I)I","InChI":"InChI=1S/3HI.In/h3*1H;/q;;;+3/p-3","InChIKey":"RMUKCGUDVKEQPL-UHFFFAOYSA-K","Average Mass":495.531,"Monoisotopic Mass":495.61729}
{"CAS":"51484-40-3","Substance Name":"Difenpiramide","IUPAC Name":"2-([1,1'-Biphenyl]-4-yl)-N-(pyridin-2-yl)acetamide","Molecular Formula":"C19H16N2O","SMILES":"O=C(CC1=CC=C(C=C1)C1=CC=CC=C1)NC1=CC=CC=N1","InChI":"InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)","InChIKey":"PWHROYKAGRUWDQ-UHFFFAOYSA-N","Average Mass":288.35,"Monoisotopic Mass":288.12626}
{"CAS":"468-54-2","Substance Name":"Mesembrenone","IUPAC Name":"(3aR,7aS)-3a-(3,4-Dimethoxyphenyl)-1-methyl-1,2,3,3a,7,7a-hexahydro-6H-indol-6-one","Molecular Formula":"C17H21NO3","SMILES":"[H][C@]12CC(=O)C=C[C@]1(CCN2C)C1=CC(OC)=C(OC)C=C1","InChI":"InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1","InChIKey":"HDNHBCSWFYFPAN-IRXDYDNUSA-N","Average Mass":287.359,"Monoisotopic Mass":287.15214}
{"CAS":"53447-44-2","Substance Name":"(+)-Monomorine I","IUPAC Name":"(3R,5S,8aS)-3-Butyl-5-methyloctahydroindolizine","Molecular Formula":"C13H25N","SMILES":"[H][C@@]1(CCCC)CC[C@]2([H])CCC[C@]([H])(C)N12","InChI":"InChI=1S/C13H25N/c1-3-4-7-12-9-10-13-8-5-6-11(2)14(12)13/h11-13H,3-10H2,1-2H3/t11-,12+,13-/m0/s1","InChIKey":"HFUFMWLNHRIKMV-XQQFMLRXSA-N","Average Mass":195.35,"Monoisotopic Mass":195.1987}
{"CAS":"542-75-6","Substance Name":"1,3-Dichloropropene","IUPAC Name":"1,3-Dichloroprop-1-ene","Molecular Formula":"C3H4Cl2","SMILES":"ClCC=CCl","InChI":"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2","InChIKey":"UOORRWUZONOOLO-UHFFFAOYSA-N","Average Mass":110.97,"Monoisotopic Mass":109.969}
{"CAS":"5414-19-7","Substance Name":"2-Bromoethyl ether","IUPAC Name":"1-Bromo-2-(2-bromoethoxy)ethane","Molecular Formula":"C4H8Br2O","SMILES":"BrCCOCCBr","InChI":"InChI=1S/C4H8Br2O/c5-1-3-7-4-2-6/h1-4H2","InChIKey":"FOZVXADQAHVUSV-UHFFFAOYSA-N","Average Mass":231.915,"Monoisotopic Mass":229.89419}
{"CAS":"22064-27-3","Substance Name":"Penthienate","IUPAC Name":"2-{[Cyclopentyl(hydroxy)(thiophen-2-yl)acetyl]oxy}-N,N-diethyl-N-methylethan-1-aminium","Molecular Formula":"C18H30NO3S","SMILES":"CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCC1)C1=CC=CS1","InChI":"InChI=1/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1","InChIKey":"NEMLPWNINZELKP-UHFFFAOYSA-N","Average Mass":340.5,"Monoisotopic Mass":340.19409}
{"CAS":"35764-73-9","Substance Name":"Fluotracen","Molecular Formula":"C21H24F3N","SMILES":"C[C@@H]1C2=CC=CC=C2[C@H](CCCN(C)C)C2=CC(=CC=C12)C(F)(F)F","InChI":"InChI=1/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/s2","InChIKey":"JTAJFHGSVCEPKC-RUZQKAKONA-N","Average Mass":347.425,"Monoisotopic Mass":347.18608}
{"CAS":"77-79-2","Substance Name":"2,5-Dihydrothiophene 1,1-dioxide","IUPAC Name":"2,5-Dihydro-1H-1lambda~6~-thiophene-1,1-dione","Molecular Formula":"C4H6O2S","SMILES":"O=S1(=O)CC=CC1","InChI":"InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2","InChIKey":"MBDNRNMVTZADMQ-UHFFFAOYSA-N","Average Mass":118.15,"Monoisotopic Mass":118.00885}
{"CAS":"155471-10-6","Substance Name":"JWH-007","IUPAC Name":"(2-Methyl-1-pentyl-1H-indol-3-yl)(naphthalen-1-yl)methanone","Molecular Formula":"C25H25NO","SMILES":"CCCCCN1C(C)=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12","InChI":"InChI=1S/C25H25NO/c1-3-4-9-17-26-18(2)24(22-14-7-8-16-23(22)26)25(27)21-15-10-12-19-11-5-6-13-20(19)21/h5-8,10-16H,3-4,9,17H2,1-2H3","InChIKey":"IBBNKINXTRKICJ-UHFFFAOYSA-N","Average Mass":355.481,"Monoisotopic Mass":355.19361}
{"CAS":"NOCAS_864112","Substance Name":"Estra-1(10),2,4-triene-3,17-diyl diheptanoate","IUPAC Name":"Estra-1(10),2,4-triene-3,17-diyl diheptanoate","Molecular Formula":"C32H48O4","SMILES":"CCCCCCC(=O)OC1CCC2C3CCC4=CC(OC(=O)CCCCCC)=CC=C4C3CCC12C","InChI":"InChI=1/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3","InChIKey":"OVAHZPTYWMWNKO-UHFFFAOYSA-N","Average Mass":496.732,"Monoisotopic Mass":496.35526}
{"CAS":"15096-52-3","Substance Name":"Cryolite"}
{"CAS":"73477-63-1","Substance Name":"2,5-Diamino-6-[(5-O-phosphono-β-D-ribofuranosyl)amino]-4(1H)-pyrimidinone","IUPAC Name":"N-(2,5-Diamino-6-oxo-3,6-dihydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine","Molecular Formula":"C9H16N5O8P","SMILES":"NC1=NC(=O)C(N)=C(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)N1","InChI":"InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1","InChIKey":"OCLCLRXKNJCOJD-UMMCILCDSA-N","Average Mass":353.228,"Monoisotopic Mass":353.07365}
{"CAS":"26404-66-0","Substance Name":"Peroxynitric acid","Molecular Formula":"HNO4","SMILES":"OO[N+]([O-])=O","InChI":"InChI=1S/HNO4/c2-1(3)5-4/h4H","InChIKey":"UUZZMWZGAZGXSF-UHFFFAOYSA-N","Average Mass":79.011,"Monoisotopic Mass":78.99056}
{"CAS":"26134-62-3","Substance Name":"Lithium nitride","Molecular Formula":"Li3N","SMILES":"[Li]N([Li])[Li]","InChI":"InChI=1S/3Li.N","InChIKey":"IDBFBDSKYCUNPW-UHFFFAOYSA-N","Average Mass":34.83,"Monoisotopic Mass":35.05108}
{"CAS":"435-97-2","Substance Name":"Phenprocoumon","IUPAC Name":"4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one","Molecular Formula":"C18H16O3","SMILES":"CCC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O","InChI":"InChI=1/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3","InChIKey":"DQDAYGNAKTZFIW-UHFFFAOYSA-N","Average Mass":280.323,"Monoisotopic Mass":280.10994}
{"CAS":"625384-22-7","Substance Name":"Methanaminium, N-[(1H-benzotriazol-1-yloxy)(dimethylamino)methylene]-N-methyl-, hexafluorophosphate(1-) (1:1)","Molecular Formula":"C11H16F6N5OP","SMILES":"F[P-](F)(F)(F)(F)F.CN(C)C(ON1N=NC2=CC=CC=C12)=[N+](C)C","InChI":"InChI=1S/C11H16N5O.F6P/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1","InChIKey":"UQYZFNUUOSSNKT-UHFFFAOYSA-N","Average Mass":379.247,"Monoisotopic Mass":379.09967}
{"CAS":"136553-81-6","Substance Name":"Cyclo(Trp-Asp-Pro-Val-Leu)","IUPAC Name":"Cyclo(D-alpha-aspartyl-L-prolyl-D-valyl-L-leucyl-D-tryptophyl)","Molecular Formula":"C31H42N6O7","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC1=O)C(C)C","InChI":"InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1","InChIKey":"VYCMAAOURFJIHD-PJNXIOHISA-N","Average Mass":610.712,"Monoisotopic Mass":610.3115}
{"CAS":"98-59-9","Substance Name":"p-Toluenesulfonyl chloride","IUPAC Name":"4-Methylbenzene-1-sulfonyl chloride","Molecular Formula":"C7H7ClO2S","SMILES":"CC1=CC=C(C=C1)S(Cl)(=O)=O","InChI":"InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3","InChIKey":"YYROPELSRYBVMQ-UHFFFAOYSA-N","Average Mass":190.64,"Monoisotopic Mass":189.98553}
{"CAS":"87-73-0","Substance Name":"D-​Glucaric acid","IUPAC Name":"D-Glucaric acid","Molecular Formula":"C6H10O8","SMILES":"O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O","InChI":"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1","InChIKey":"DSLZVSRJTYRBFB-LLEIAEIESA-N","Average Mass":210.138,"Monoisotopic Mass":210.03757}
{"CAS":"90-46-0","Substance Name":"Xanthydrol","IUPAC Name":"9H-Xanthen-9-ol","Molecular Formula":"C13H10O2","SMILES":"OC1C2=CC=CC=C2OC2=CC=CC=C12","InChI":"InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H","InChIKey":"JFRMYMMIJXLMBB-UHFFFAOYSA-N","Average Mass":198.221,"Monoisotopic Mass":198.06808}
{"CAS":"1422952-84-8","Substance Name":"3-Fluorofentanyl","Molecular Formula":"C22H27FN2O","SMILES":"CCC(=O)N([C@H]1CCN(CCC2=CC=CC=C2)C[C@H]1F)C1=CC=CC=C1","InChI":"InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)21-14-16-24(17-20(21)23)15-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3/t20-,21+/m1/s1","InChIKey":"DMCQJJAWMFBPOX-RTWAWAEBSA-N","Average Mass":354.469,"Monoisotopic Mass":354.21074}
{"CAS":"173903-47-4","Substance Name":"Tizoxanide","IUPAC Name":"2-Hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide","Molecular Formula":"C10H7N3O4S","SMILES":"OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O","InChI":"InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)","InChIKey":"FDTZUTSGGSRHQF-UHFFFAOYSA-N","Average Mass":265.24,"Monoisotopic Mass":265.01573}
{"CAS":"13754-19-3","Substance Name":"4,5-Diaminopyrimidine","IUPAC Name":"Pyrimidine-4,5-diamine","Molecular Formula":"C4H6N4","SMILES":"NC1=CN=CN=C1N","InChI":"InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)","InChIKey":"PPAULTVPKLVLII-UHFFFAOYSA-N","Average Mass":110.12,"Monoisotopic Mass":110.05925}
{"CAS":"84-26-4","Substance Name":"8,13-dihydro-Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one","IUPAC Name":"8,13-Dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one","Molecular Formula":"C18H13N3O","SMILES":"O=C1N2CCC3=C(NC4=CC=CC=C34)C2=NC2=CC=CC=C12","InChI":"InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2","InChIKey":"ACVGWSKVRYFWRP-UHFFFAOYSA-N","Average Mass":287.322,"Monoisotopic Mass":287.10586}
{"CAS":"7803-52-3","Substance Name":"Antimony trihydride","IUPAC Name":"Antimony","Molecular Formula":"H3Sb","SMILES":"[SbH3]","InChI":"InChI=1S/Sb.3H","InChIKey":"OUULRIDHGPHMNQ-UHFFFAOYSA-N","Average Mass":124.784,"Monoisotopic Mass":123.92729}
{"CAS":"13820-46-7","Substance Name":"Magnus green salt"}
{"CAS":"34301-55-8","Substance Name":"3-Amino-8-[3-(3-carbamimidoylphenyl)triaz-2-en-1-yl]-5-ethyl-6-phenylphenanthridin-5-ium chloride","IUPAC Name":"3-Amino-8-[3-(3-carbamimidoylphenyl)triaz-2-en-1-yl]-5-ethyl-6-phenylphenanthridin-5-ium chloride","Molecular Formula":"C28H26ClN7","SMILES":"[Cl-].CC[N+]1=C2C=C(N)C=CC2=C2C=CC(NN=NC3=CC=CC(=C3)C(N)=N)=CC2=C1C1=CC=CC=C1","InChI":"InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H","InChIKey":"QNZJTSGALAVCLH-UHFFFAOYSA-N","Average Mass":496.02,"Monoisotopic Mass":495.19382}
{"CAS":"6176-38-1","Substance Name":"(5alpha,17beta)-17-Hydroxy-2,17-dimethylandrost-1-en-3-one","Molecular Formula":"C21H32O2","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C(C)=C[C@]12C","InChI":"InChI=1S/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h12,14-17,23H,5-11H2,1-4H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1","InChIKey":"TVTSDURKYARCML-IYRCEVNGSA-N","Average Mass":316.485,"Monoisotopic Mass":316.24023}
{"CAS":"645-96-5","Substance Name":"Benzeneselenol","IUPAC Name":"Benzeneselenol","Molecular Formula":"C6H6Se","SMILES":"[SeH]C1=CC=CC=C1","InChI":"InChI=1S/C6H6Se/c7-6-4-2-1-3-5-6/h1-5,7H","InChIKey":"WDODWFPDZYSKIA-UHFFFAOYSA-N","Average Mass":157.085,"Monoisotopic Mass":157.96347}
{"CAS":"9006-50-2","Substance Name":"Egg white"}
{"CAS":"178419-47-1","Substance Name":"AR-R17779","IUPAC Name":"(2S)-Spiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxazolidin]-2'-one","Molecular Formula":"C9H14N2O2","SMILES":"[H]C12CCN(CC1)C[C@@]21CNC(=O)O1","InChI":"InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1","InChIKey":"TYAGAVRSOFABFO-VIFPVBQESA-N","Average Mass":182.223,"Monoisotopic Mass":182.10553}
{"CAS":"71686-01-6","Substance Name":"Calcium 2-oxopentanedioate","IUPAC Name":"Calcium 2-oxopentanedioate","Molecular Formula":"C5H4CaO5","SMILES":"[Ca++].[O-]C(=O)CCC(=O)C([O-])=O","InChI":"InChI=1S/C5H6O5.Ca/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10);/q;+2/p-2","InChIKey":"LADYPAWUSNPKJF-UHFFFAOYSA-L","Average Mass":184.16,"Monoisotopic Mass":183.96846}
{"CAS":"99-24-1","Substance Name":"Benzoic acid, 3,4,5-trihydroxy-, methyl ester","IUPAC Name":"Methyl 3,4,5-trihydroxybenzoate","Molecular Formula":"C8H8O5","SMILES":"COC(=O)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3","InChIKey":"FBSFWRHWHYMIOG-UHFFFAOYSA-N","Average Mass":184.147,"Monoisotopic Mass":184.03717}
{"CAS":"110-26-9","Substance Name":"N,N'-Methylenebisacrylamide","IUPAC Name":"N,N'-Methylenedi(prop-2-enamide)","Molecular Formula":"C7H10N2O2","SMILES":"C=CC(=O)NCNC(=O)C=C","InChI":"InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)","InChIKey":"ZIUHHBKFKCYYJD-UHFFFAOYSA-N","Average Mass":154.169,"Monoisotopic Mass":154.07423}
{"CAS":"95847-70-4","Substance Name":"Ipsapirone","IUPAC Name":"2-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione","Molecular Formula":"C19H23N5O3S","SMILES":"O=C1N(CCCCN2CCN(CC2)C2=NC=CC=N2)S(=O)(=O)C2=CC=CC=C12","InChI":"InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2","InChIKey":"TZJUVVIWVWFLCD-UHFFFAOYSA-N","Average Mass":401.49,"Monoisotopic Mass":401.15216}
{"CAS":"9000-11-7","Substance Name":"Carboxymethyl cellulose"}
{"CAS":"685-83-6","Substance Name":"Bis(diethylamino)phosphorchloridite","IUPAC Name":"N,N,N',N'-Tetraethylphosphorodiamidous chloride","Molecular Formula":"C8H20ClN2P","SMILES":"CCN(CC)P(Cl)N(CC)CC","InChI":"InChI=1S/C8H20ClN2P/c1-5-10(6-2)12(9)11(7-3)8-4/h5-8H2,1-4H3","InChIKey":"JVEHJSIFWIIFHM-UHFFFAOYSA-N","Average Mass":210.69,"Monoisotopic Mass":210.10526}
{"CAS":"57435-86-6","Substance Name":"Premazepam","IUPAC Name":"6,7-Dimethyl-5-phenyl-3,7-dihydropyrrolo[3,4-e][1,4]diazepin-2(1H)-one","Molecular Formula":"C15H15N3O","SMILES":"CN1C=C2NC(=O)CN=C(C2=C1C)C1=CC=CC=C1","InChI":"InChI=1S/C15H15N3O/c1-10-14-12(9-18(10)2)17-13(19)8-16-15(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19)","InChIKey":"CNWSHOJSFGGNLC-UHFFFAOYSA-N","Average Mass":253.305,"Monoisotopic Mass":253.12151}
{"CAS":"1883284-94-3","Substance Name":"naphthalen-1-yl 1-[(4-fluorophenyl)methyl]-1H-indole-3-carboxylate","IUPAC Name":"Naphthalen-1-yl 1-[(4-fluorophenyl)methyl]-1H-indole-3-carboxylate","Molecular Formula":"C26H18FNO2","SMILES":"FC1=CC=C(CN2C=C(C(=O)OC3=CC=CC4=C3C=CC=C4)C3=C2C=CC=C3)C=C1","InChI":"InChI=1S/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2","InChIKey":"RCEKSVIFQKKFLS-UHFFFAOYSA-N","Average Mass":395.433,"Monoisotopic Mass":395.13216}
{"CAS":"686344-29-6","Substance Name":"1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide","IUPAC Name":"1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide","Molecular Formula":"C25H25Cl2N7O","SMILES":"CCNC1(CCN(CC1)C1=C2N=C(N(C2=NC=N1)C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1)C(N)=O","InChI":"InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)","InChIKey":"UNAZAADNBYXMIV-UHFFFAOYSA-N","Average Mass":510.42,"Monoisotopic Mass":509.14976}
{"CAS":"3943-89-3","Substance Name":"Ethyl protocatechuate","IUPAC Name":"Ethyl 3,4-dihydroxybenzoate","Molecular Formula":"C9H10O4","SMILES":"CCOC(=O)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3","InChIKey":"KBPUBCVJHFXPOC-UHFFFAOYSA-N","Average Mass":182.175,"Monoisotopic Mass":182.05791}
{"CAS":"12039-19-9","Substance Name":"Yttrium sulfide (2/3)","IUPAC Name":"Yttrium sulfide (2/3)","Molecular Formula":"S3Y2","SMILES":"[S--].[S--].[S--].[Y+3].[Y+3]","InChI":"InChI=1S/3S.2Y/q3*-2;2*+3","InChIKey":"BPMRLDMEAPSVQN-UHFFFAOYSA-N","Average Mass":273.99,"Monoisotopic Mass":273.72789}
{"CAS":"1829588-09-1","Substance Name":"4'-Fluoro-alpha-pyrrolidinooctanophenone","Molecular Formula":"C18H26FNO","SMILES":"CCCCCCC(N1CCCC1)C(=O)C1=CC=C(F)C=C1","InChI":"InChI=1/C18H26FNO/c1-2-3-4-5-8-17(20-13-6-7-14-20)18(21)15-9-11-16(19)12-10-15/h9-12,17H,2-8,13-14H2,1H3","InChIKey":"MNXIGHJMEAJIEV-UHFFFAOYNA-N","Average Mass":291.41,"Monoisotopic Mass":291.19984}
{"CAS":"NOCAS_1045475","Substance Name":"Berkeleydione","Molecular Formula":"C26H32O7","SMILES":"[H][C@@]12C[C@]3(C)C(=C)[C@@](C(=O)OC)(C(=O)[C@@](C)(O)C3=O)[C@@]1(C)CC=C1C(CC(=O)OC1(C)C)=C2C","InChI":"InChI=1S/C26H32O7/c1-13-15-11-18(27)33-22(3,4)16(15)9-10-24(6)17(13)12-23(5)14(2)26(24,21(30)32-8)20(29)25(7,31)19(23)28/h9,17,31H,2,10-12H2,1,3-8H3/t17-,23+,24-,25-,26-/m0/s1","InChIKey":"RBGYOLFHIDJTOX-VMXKAMJHSA-N","Average Mass":456.535,"Monoisotopic Mass":456.2148}
{"CAS":"98-80-6","Substance Name":"Boronic acid, phenyl-","IUPAC Name":"Phenylboronic acid","Molecular Formula":"C6H7BO2","SMILES":"OB(O)C1=CC=CC=C1","InChI":"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","InChIKey":"HXITXNWTGFUOAU-UHFFFAOYSA-N","Average Mass":121.93,"Monoisotopic Mass":122.05391}
{"CAS":"99-45-6","Substance Name":"Adrenone","IUPAC Name":"1-(3,4-Dihydroxyphenyl)-2-(methylamino)ethan-1-one","Molecular Formula":"C9H11NO3","SMILES":"CNCC(=O)C1=CC=C(O)C(O)=C1","InChI":"InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3","InChIKey":"PZMVOUYYNKPMSI-UHFFFAOYSA-N","Average Mass":181.191,"Monoisotopic Mass":181.07389}
{"CAS":"5127-64-0","Substance Name":"Gallocatechin gallate","Molecular Formula":"C22H18O11","SMILES":"OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1","InChI":"InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1","InChIKey":"WMBWREPUVVBILR-GHTZIAJQSA-N","Average Mass":458.375,"Monoisotopic Mass":458.08491}
{"CAS":"21019-30-7","Substance Name":"Methyllycaconitine","IUPAC Name":"(20-Ethyl-7,8-dihydroxy-1beta,6beta,14beta,16beta-tetramethoxy-10alpha-aconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate","Molecular Formula":"C37H50N2O10","SMILES":"[H][C@]12C[C@H]3[C@H](OC)[C@]1([H])[C@](O)(C[C@@H]3OC)[C@@]1(O)[C@@H](OC)[C@@]3([H])[C@@]22[C@@H](CC[C@@]3(COC(=O)C3=C(C=CC=C3)N3C(=O)C[C@H](C)C3=O)CN(CC)[C@]12[H])OC","InChI":"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22-,24-,25+,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1","InChIKey":"XLTANAWLDBYGFU-XTRFLXOSSA-N","Average Mass":682.811,"Monoisotopic Mass":682.34655}
{"CAS":"13598-42-0","Substance Name":"Iodosilane","IUPAC Name":"Iodosilane","Molecular Formula":"H3ISi","SMILES":"[SiH3]I","InChI":"InChI=1S/H3ISi/c1-2/h2H3","InChIKey":"IDIOJRGTRFRIJL-UHFFFAOYSA-N","Average Mass":158.013,"Monoisotopic Mass":157.90487}
{"CAS":"524-99-2","Substance Name":"2-[(4-Methoxyphenyl)(phenyl)methoxy]-N,N-dimethylethan-1-amine","IUPAC Name":"2-[(4-Methoxyphenyl)(phenyl)methoxy]-N,N-dimethylethan-1-amine","Molecular Formula":"C18H23NO2","SMILES":"COC1=CC=C(C=C1)C(OCCN(C)C)C1=CC=CC=C1","InChI":"InChI=1/C18H23NO2/c1-19(2)13-14-21-18(15-7-5-4-6-8-15)16-9-11-17(20-3)12-10-16/h4-12,18H,13-14H2,1-3H3","InChIKey":"BXCMCXBSUDRYPF-UHFFFAOYSA-N","Average Mass":285.387,"Monoisotopic Mass":285.17288}
{"CAS":"NOCAS_1337401","Substance Name":"N1-(Cyclopropylmethanoyl)-lysergic acid diethylamide)"}
{"CAS":"1273-81-0","Substance Name":"Osmocene","IUPAC Name":"Osmium(2+) dicyclopenta-2,4-dien-1-ide","Molecular Formula":"C10H10Os","SMILES":"[Os].c1cccc1.c1cccc1","Average Mass":320.42,"Monoisotopic Mass":322.03973}
{"CAS":"768403-89-0","Substance Name":"Isobutylgermane","IUPAC Name":"(2-Methylpropyl)germane","Molecular Formula":"C4H12Ge","SMILES":"CC(C)C[GeH3]","InChI":"InChI=1S/C4H12Ge/c1-4(2)3-5/h4H,3H2,1-2,5H3","InChIKey":"PILXXBFWCYMNMX-UHFFFAOYSA-N","Average Mass":132.77,"Monoisotopic Mass":134.01508}
{"CAS":"9003-53-6","Substance Name":"Polystyrene","Molecular Formula":"(C8H8)n","SMILES":"*-CC(-*)C1=CC=CC=C1 |$star_e;;;star_e;;;;;;$,c:6,8,t:4,Sg:n:0,3,1,2,9,8,7,6,5,4::ht|"}
{"CAS":"14167-59-0","Substance Name":"Tetratriacontane","IUPAC Name":"Tetratriacontane","Molecular Formula":"C34H70","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC","InChI":"InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3","InChIKey":"GWVDBZWVFGFBCN-UHFFFAOYSA-N","Average Mass":478.934,"Monoisotopic Mass":478.54775}
{"CAS":"NOCAS_1045476","Substance Name":"Topopyrone C","Molecular Formula":"C18H10O7","SMILES":"CC1=CC(=O)C2=C(O1)C1=C(C=C2O)C(=O)C2=C(C(O)=CC(O)=C2)C1=O","InChI":"InChI=1S/C18H10O7/c1-6-2-10(20)15-12(22)5-9-14(18(15)25-6)17(24)13-8(16(9)23)3-7(19)4-11(13)21/h2-5,19,21-22H,1H3","InChIKey":"AWDAPFGGFWZKGB-UHFFFAOYSA-N","Average Mass":338.271,"Monoisotopic Mass":338.04265}
{"CAS":"10034-77-2","Substance Name":"Dicalcium silicate","IUPAC Name":"Dicalcium orthosilicate","Molecular Formula":"Ca2O4Si","SMILES":"[Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]","InChI":"InChI=1S/2Ca.O4Si/c;;1-5(2,3)4/q2*+2;-4","InChIKey":"JHLNERQLKQQLRZ-UHFFFAOYSA-N","Average Mass":172.237,"Monoisotopic Mass":171.88177}
{"CAS":"105823-04-9","Substance Name":"JWH 057","IUPAC Name":"(6aR,10aR)-6,6,9-Trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran","Molecular Formula":"C25H38O","SMILES":"[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=C2C=CC(=C1)C(C)(C)CCCCCC","InChI":"InChI=1S/C25H38O/c1-7-8-9-10-15-24(3,4)19-12-13-20-21-16-18(2)11-14-22(21)25(5,6)26-23(20)17-19/h11-13,17,21-22H,7-10,14-16H2,1-6H3/t21-,22+/m0/s1","InChIKey":"JEEFMLVJZKFOFV-FCHUYYIVSA-N","Average Mass":354.578,"Monoisotopic Mass":354.29227}
{"CAS":"15195-58-1","Substance Name":"Manganese fluoride (MnF4)","Molecular Formula":"F4Mn","SMILES":"[F-].[F-].[F-].[F-].[Mn+4]","InChI":"InChI=1S/4FH.Mn/h4*1H;/q;;;;+4/p-4","InChIKey":"KWKYNMDHPVYLQQ-UHFFFAOYSA-J","Average Mass":130.93166,"Monoisotopic Mass":130.93166}
{"CAS":"1399049-60-5","Substance Name":"5-Methoxy-3-[(2-methoxyphenyl)methyl]-7-pentyl-2H-1-benzopyran-2-one","Molecular Formula":"C23H26O4","SMILES":"CCCCCC1=CC(OC)=C2C=C(CC3=C(OC)C=CC=C3)C(=O)OC2=C1","InChI":"InChI=1S/C23H26O4/c1-4-5-6-9-16-12-21(26-3)19-15-18(23(24)27-22(19)13-16)14-17-10-7-8-11-20(17)25-2/h7-8,10-13,15H,4-6,9,14H2,1-3H3","InChIKey":"VZYCAUIYIZSPQY-UHFFFAOYSA-N","Average Mass":366.457,"Monoisotopic Mass":366.18311}
{"CAS":"114-43-2","Substance Name":"Desaspidin BB","IUPAC Name":"2-Butanoyl-6-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one","Molecular Formula":"C24H30O8","SMILES":"CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C(OC)C=C1O","InChI":"InChI=1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-28,30-31H,6-10H2,1-5H3","InChIKey":"GAHOBHHMYUYJDT-UHFFFAOYSA-N","Average Mass":446.496,"Monoisotopic Mass":446.19407}
{"CAS":"150428-54-9","Substance Name":"BW373U86","IUPAC Name":"4-[(R)-[(2S,5R)-2,5-Dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide","Molecular Formula":"C27H37N3O2","SMILES":"[H][C@@](N1C[C@@]([H])(C)N(CC=C)C[C@]1([H])C)(C1=CC=C(C=C1)C(=O)N(CC)CC)C1=CC(O)=CC=C1","InChI":"InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1","InChIKey":"LBLDMHBSVIVJPM-YZIHRLCOSA-N","Average Mass":435.612,"Monoisotopic Mass":435.28858}
{"CAS":"1544-46-3","Substance Name":"Fluoroacetaldehyde","IUPAC Name":"Fluoroacetaldehyde","Molecular Formula":"C2H3FO","SMILES":"FCC=O","InChI":"InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2","InChIKey":"YYDWYJJLVYDJLV-UHFFFAOYSA-N","Average Mass":62.043,"Monoisotopic Mass":62.01679}
{"CAS":"57-10-3","Substance Name":"Hexadecanoic acid","IUPAC Name":"Hexadecanoic acid","Molecular Formula":"C16H32O2","SMILES":"CCCCCCCCCCCCCCCC(O)=O","InChI":"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)","InChIKey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","Average Mass":256.43,"Monoisotopic Mass":256.24023}
{"CAS":"655-05-0","Substance Name":"2-(Dimethylamino)-5-phenyl-2-oxazolin-4-one","IUPAC Name":"2-(Dimethylamino)-5-phenyl-1,3-oxazol-4(5H)-one","Molecular Formula":"C11H12N2O2","SMILES":"CN(C)C1=NC(=O)C(O1)C1=CC=CC=C1","InChI":"InChI=1/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3","InChIKey":"JJSHYECKYLDYAR-UHFFFAOYSA-N","Average Mass":204.229,"Monoisotopic Mass":204.08988}
{"CAS":"13770-96-2","Substance Name":"Sodium aluminum hydride","Molecular Formula":"AlH4Na","SMILES":"[H-].[H-].[H-].[H-].[Na+].[Al+3]","InChI":"InChI=1S/Al.Na.4H/q+3;+1;4*-1","InChIKey":"ZTIJWRLABQHBDY-UHFFFAOYSA-N","Average Mass":54.003,"Monoisotopic Mass":54.00261}
{"CAS":"1154-78-5","Substance Name":"Luteolinidin","IUPAC Name":"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium chloride","Molecular Formula":"C15H11ClO5","SMILES":"[Cl-].OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C15H10O5.ClH/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8;/h1-7H,(H3-,16,17,18,19);1H","InChIKey":"MMAGHFOHXGFQRZ-UHFFFAOYSA-N","Average Mass":306.7,"Monoisotopic Mass":306.0295}
{"CAS":"28179-44-4","Substance Name":"Ioxitalamic acid","IUPAC Name":"3-Acetamido-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid","Molecular Formula":"C12H11I3N2O5","SMILES":"CC(=O)NC1=C(I)C(C(=O)NCCO)=C(I)C(C(O)=O)=C1I","InChI":"InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)","InChIKey":"OLAOYPRJVHUHCF-UHFFFAOYSA-N","Average Mass":643.942,"Monoisotopic Mass":643.78021}
{"CAS":"129580-63-8","Substance Name":"Satraplatin","IUPAC Name":"Bis(acetato-kappaO)(ammine)dichlorido(cyclohexanamine)platinum","Molecular Formula":"C10H22Cl2N2O4Pt","SMILES":"[Cl-].[Cl-].[Pt+4].[H]N([H])[H].CC([O-])=O.CC([O-])=O.[H]N([H])C1CCCCC1","InChI":"InChI=1S/C6H13N.2C2H4O2.2ClH.H3N.Pt/c7-6-4-2-1-3-5-6;2*1-2(3)4;;;;/h6H,1-5,7H2;2*1H3,(H,3,4);2*1H;1H3;/q;;;;;;+4/p-4","InChIKey":"CKNPWBAXEKSCRG-UHFFFAOYSA-J","Average Mass":500.28,"Monoisotopic Mass":499.06045}
{"CAS":"NOCAS_1336013","Substance Name":"BoPET (biaxially-oriented polyethylene terephthalate)"}
{"CAS":"35691-65-7","Substance Name":"1,2-Dibromo-2,4-dicyanobutane","IUPAC Name":"2-Bromo-2-(bromomethyl)pentanedinitrile","Molecular Formula":"C6H6Br2N2","SMILES":"BrCC(Br)(CCC#N)C#N","InChI":"InChI=1/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2","InChIKey":"DHVLDKHFGIVEIP-UHFFFAOYSA-N","Average Mass":265.936,"Monoisotopic Mass":263.88977}
{"CAS":"109-04-6","Substance Name":"2-Bromopyridine","IUPAC Name":"2-Bromopyridine","Molecular Formula":"C5H4BrN","SMILES":"BrC1=CC=CC=N1","InChI":"InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H","InChIKey":"IMRWILPUOVGIMU-UHFFFAOYSA-N","Average Mass":157.998,"Monoisotopic Mass":156.95271}
{"CAS":"34786-74-8","Substance Name":"Fentonium","IUPAC Name":"(1R,3r,5S)-8-[2-([1,1'-Biphenyl]-4-yl)-2-oxoethyl]-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium","Molecular Formula":"C31H34NO4","SMILES":"C[N+]1(CC(=O)C2=CC=C(C=C2)C2=CC=CC=C2)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1","InChI":"InChI=1S/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1/t26-,27+,28+,29-,32?/m1/s1","InChIKey":"CSYZZFNWCDOVIM-OCTNZTSRSA-N","Average Mass":484.615,"Monoisotopic Mass":484.24824}
{"CAS":"NOCAS_1336400","Substance Name":"Landomycinone","Molecular Formula":"C19H14O6","SMILES":"CC1=CC2=C(C(O)=C1)C1=C([C@H](O)C2)C(O)=C2C(=O)C=CC(=O)C2=C1O","InChI":"InChI=1/C19H14O6/c1-7-4-8-6-12(23)16-17(13(8)11(22)5-7)19(25)15-10(21)3-2-9(20)14(15)18(16)24/h2-5,12,22-25H,6H2,1H3/t12-/s2","InChIKey":"ZWUBOJJEZZUNOB-STGVRZAANA-N","Average Mass":338.315,"Monoisotopic Mass":338.07904}
{"CAS":"106-37-6","Substance Name":"1,4-Dibromobenzene","IUPAC Name":"1,4-Dibromobenzene","Molecular Formula":"C6H4Br2","SMILES":"BrC1=CC=C(Br)C=C1","InChI":"InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H","InChIKey":"SWJPEBQEEAHIGZ-UHFFFAOYSA-N","Average Mass":235.906,"Monoisotopic Mass":233.86798}
{"CAS":"111-70-6","Substance Name":"1-Heptanol","IUPAC Name":"Heptan-1-ol","Molecular Formula":"C7H16O","SMILES":"CCCCCCCO","InChI":"InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","InChIKey":"BBMCTIGTTCKYKF-UHFFFAOYSA-N","Average Mass":116.204,"Monoisotopic Mass":116.12011}
{"CAS":"914100-10-0","Substance Name":"[12]-Granadaene","Molecular Formula":"C39H52N2O8","SMILES":"[H][C@@]1(O[C@H](C)C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C(=O)N[C@@H](CCCN)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","InChI":"InChI=1S/C39H52N2O8/c1-31(48-39-37(45)36(44)35(43)32(2)49-39)27-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29-34(42)41-33(38(46)47)28-26-30-40/h3-25,29,31-33,35-37,39,43-45H,26-28,30,40H2,1-2H3,(H,41,42)(H,46,47)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,23-21+,24-22+,29-25+/t31-,32+,33+,35+,36-,37-,39-/m1/s1","InChIKey":"PPFISAQUKQQDHW-MXBVYNHDSA-N","Average Mass":676.851,"Monoisotopic Mass":676.37237}
{"CAS":"67-99-2","Substance Name":"Gliotoxin","IUPAC Name":"(3R,5aS,6S,10aR)-6-Hydroxy-3-(hydroxymethyl)-2-methyl-2,3,6,10-tetrahydro-5aH-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione","Molecular Formula":"C13H14N2O4S2","SMILES":"CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3","InChI":"InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1","InChIKey":"FIVPIPIDMRVLAY-RBJBARPLSA-N","Average Mass":326.39,"Monoisotopic Mass":326.0395}
{"CAS":"58-86-6","Substance Name":"D-Xylose","IUPAC Name":"D-Xylose","Molecular Formula":"C5H10O5","SMILES":"OC[C@@H](O)[C@H](O)[C@@H](O)C=O","InChI":"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1","InChIKey":"PYMYPHUHKUWMLA-VPENINKCSA-N","Average Mass":150.13,"Monoisotopic Mass":150.05282}
{"CAS":"3736-08-1","Substance Name":"Fenetylline","IUPAC Name":"1,3-Dimethyl-7-{2-[(1-phenylpropan-2-yl)amino]ethyl}-3,7-dihydro-1H-purine-2,6-dione","Molecular Formula":"C18H23N5O2","SMILES":"CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C","InChI":"InChI=1/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3","InChIKey":"NMCHYWGKBADVMK-UHFFFAOYSA-N","Average Mass":341.415,"Monoisotopic Mass":341.18518}
{"CAS":"112-24-3","Substance Name":"N1,N2-Bis(2-aminoethyl)-1,2-ethanediamine","IUPAC Name":"N~1~,N~1'~-(Ethane-1,2-diyl)di(ethane-1,2-diamine)","Molecular Formula":"C6H18N4","SMILES":"NCCNCCNCCN","InChI":"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","InChIKey":"VILCJCGEZXAXTO-UHFFFAOYSA-N","Average Mass":146.238,"Monoisotopic Mass":146.15315}
{"CAS":"6536-18-1","Substance Name":"1,2-Dihydro-1,5-dimethyl-4-((3-methyl-2-phenyl-4-morpholinyl)methyl)-2-phenyl-3H-pyrazol-3-one","IUPAC Name":"1,5-Dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one","Molecular Formula":"C23H27N3O2","SMILES":"CC1C(OCCN1CC1=C(C)N(C)N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3","InChIKey":"OOGNFQMTGRZRAB-UHFFFAOYSA-N","Average Mass":377.488,"Monoisotopic Mass":377.21033}
{"CAS":"1306-38-3","Substance Name":"Ceric oxide","IUPAC Name":"Cerium(4+) dioxide","Molecular Formula":"CeO2","SMILES":"[O--].[O--].[Ce+4]","InChI":"InChI=1S/Ce.2O/q+4;2*-2","InChIKey":"OFJATJUUUCAKMK-UHFFFAOYSA-N","Average Mass":172.114,"Monoisotopic Mass":171.89527}
{"CAS":"124-40-3","Substance Name":"Dimethylamine","IUPAC Name":"N-Methylmethanamine","Molecular Formula":"C2H7N","SMILES":"CNC","InChI":"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","InChIKey":"ROSDSFDQCJNGOL-UHFFFAOYSA-N","Average Mass":45.085,"Monoisotopic Mass":45.05785}
{"CAS":"12075-35-3","Substance Name":"1,2-Propadiene-1,3-diylidene","Molecular Formula":"C3","SMILES":"[C]=C=[C]","InChI":"InChI=1S/C3/c1-3-2","InChIKey":"NVLRFXKSQQPKAD-UHFFFAOYSA-N","Average Mass":36.033,"Monoisotopic Mass":36}
{"CAS":"7784-30-7","Substance Name":"Monoaluminum phosphate","IUPAC Name":"Aluminium phosphate","Molecular Formula":"AlO4P","SMILES":"[Al+3].[O-]P([O-])([O-])=O","InChI":"InChI=1S/Al.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3","InChIKey":"ILRRQNADMUWWFW-UHFFFAOYSA-K","Average Mass":121.951,"Monoisotopic Mass":121.93496}
{"CAS":"547-25-1","Substance Name":"Turanose","IUPAC Name":"3-O-alpha-D-Glucopyranosyl-D-fructose","Molecular Formula":"C12H22O11","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO","InChI":"InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1","InChIKey":"RULSWEULPANCDV-PIXUTMIVSA-N","Average Mass":342.297,"Monoisotopic Mass":342.11621}
{"CAS":"133360-41-5","Substance Name":"Davallialactone","Molecular Formula":"C25H20O9","SMILES":"[H][C@@]1(OC(C)=CC(=O)[C@]1([H])C1=C(O)C=C(OC1=O)\\C=C\\C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1","InChI":"InChI=1/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3/b5-2+/t22-,24-/s2","InChIKey":"KYFXISLAEBFZFO-QYZUBESVNA-N","Average Mass":464.426,"Monoisotopic Mass":464.11073}
{"CAS":"31952-47-3","Substance Name":"4-Methylcathinone","Molecular Formula":"C10H13NO","SMILES":"CC(N)C(=O)C1=CC=C(C)C=C1","InChI":"InChI=1/C10H13NO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8H,11H2,1-2H3","InChIKey":"OHULHWHSUJEYIT-UHFFFAOYNA-N","Average Mass":163.22,"Monoisotopic Mass":163.09971}
{"CAS":"106154-18-1","Substance Name":"5-OxoETE","IUPAC Name":"(6Z,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acid","Molecular Formula":"C20H30O3","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C=C\\C(=O)CCCC(O)=O","InChI":"InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14-","InChIKey":"MEASLHGILYBXFO-KDSVWZCMSA-N","Average Mass":318.457,"Monoisotopic Mass":318.21949}
{"CAS":"843663-66-1","Substance Name":"Bedaquiline","IUPAC Name":"(1R,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol","Molecular Formula":"C32H31BrN2O2","SMILES":"COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2","InChI":"InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1","InChIKey":"QUIJNHUBAXPXFS-XLJNKUFUSA-N","Average Mass":555.516,"Monoisotopic Mass":554.15689}
{"CAS":"68603-42-9","Substance Name":"Amides, coco, N,N-bis(hydroxyethyl)"}
{"CAS":"871362-31-1","Substance Name":"CTEP","IUPAC Name":"2-Chloro-4-({2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-imidazol-4-yl}ethynyl)pyridine","Molecular Formula":"C19H13ClF3N3O","SMILES":"CC1=NC(C#CC2=CC(Cl)=NC=C2)=C(C)N1C1=CC=C(OC(F)(F)F)C=C1","InChI":"InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3","InChIKey":"GOHCTCOGYKAJLZ-UHFFFAOYSA-N","Average Mass":391.78,"Monoisotopic Mass":391.06992}
{"CAS":"2150-55-2","Substance Name":"2-Amino-2-thiazoline-4-carboxylic acid","IUPAC Name":"2-Amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid","Molecular Formula":"C4H6N2O2S","SMILES":"NC1=NC(CS1)C(O)=O","InChI":"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)","InChIKey":"VHPXSBIFWDAFMB-UHFFFAOYSA-N","Average Mass":146.16,"Monoisotopic Mass":146.015}
{"CAS":"71620-89-8","Substance Name":"Reboxetine","IUPAC Name":"(2R)-2-[(R)-(2-Ethoxyphenoxy)(phenyl)methyl]morpholine","Molecular Formula":"C19H23NO3","SMILES":"[H][C@@](OC1=C(OCC)C=CC=C1)(C1=CC=CC=C1)[C@@]1([H])CNCCO1","InChI":"InChI=1/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/s2","InChIKey":"CBQGYUDMJHNJBX-RTBURBONSA-N","Average Mass":313.397,"Monoisotopic Mass":313.16779}
{"CAS":"491-71-4","Substance Name":"4',5,7-trihydroxy-3'-methoxyflavone","IUPAC Name":"5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one","Molecular Formula":"C16H12O6","SMILES":"COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1","InChI":"InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3","InChIKey":"SCZVLDHREVKTSH-UHFFFAOYSA-N","Average Mass":300.266,"Monoisotopic Mass":300.06339}
{"CAS":"109889-09-0","Substance Name":"Granisetron","IUPAC Name":"1-Methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide","Molecular Formula":"C18H24N4O","SMILES":"CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=CC=CC=C12","InChI":"InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-","InChIKey":"MFWNKCLOYSRHCJ-BTTYYORXSA-N","Average Mass":312.417,"Monoisotopic Mass":312.19501}
{"CAS":"726169-73-9","Substance Name":"Mocetinostat","IUPAC Name":"N-(2-Aminophenyl)-4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzamide","Molecular Formula":"C23H20N6O","SMILES":"NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(=N2)C2=CN=CC=C2)C=C1","InChI":"InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)","InChIKey":"HRNLUBSXIHFDHP-UHFFFAOYSA-N","Average Mass":396.454,"Monoisotopic Mass":396.16986}
{"CAS":"14452-61-0","Substance Name":"Boron, mol. (B2)","IUPAC Name":"Diboryne","Molecular Formula":"B2","SMILES":"B#B","InChI":"InChI=1S/B2/c1-2","InChIKey":"ZOCHARZZJNPSEU-UHFFFAOYSA-N","Average Mass":21.62,"Monoisotopic Mass":22.01861}
{"CAS":"88095-81-2","Substance Name":"6,6'-Bieckol","IUPAC Name":"6,6'-Bis(3,5-dihydroxyphenoxy)[1,1'-bioxanthrene]-2,2',4,4',7,7',9,9'-octol","Molecular Formula":"C36H22O18","SMILES":"OC1=CC(OC2=C(O)C=C(O)C3=C2OC2=C(O)C=C(O)C(=C2O3)C2=C3OC4=C(OC3=C(O)C=C2O)C(OC2=CC(O)=CC(O)=C2)=C(O)C=C4O)=CC(O)=C1","InChI":"InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-21(45)9-23(47)31-35(29)53-27-19(43)7-17(41)25(33(27)51-31)26-18(42)8-20(44)28-34(26)52-32-24(48)10-22(46)30(36(32)54-28)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H","InChIKey":"HBJNTPFHQKXWOY-UHFFFAOYSA-N","Average Mass":742.554,"Monoisotopic Mass":742.08061}
{"CAS":"501-15-5","Substance Name":"Deoxyepinephrine","IUPAC Name":"4-[2-(Methylamino)ethyl]benzene-1,2-diol","Molecular Formula":"C9H13NO2","SMILES":"CNCCC1=CC(O)=C(O)C=C1","InChI":"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3","InChIKey":"NGKZFDYBISXGGS-UHFFFAOYSA-N","Average Mass":167.208,"Monoisotopic Mass":167.09463}
{"CAS":"389139-89-3","Substance Name":"Omadacycline","Molecular Formula":"C29H40N4O7","SMILES":"[H][C@@]12CC3=C(C=C(CNCC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C","InChI":"InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1","InChIKey":"JEECQCWWSTZDCK-IQZGDKDPSA-N","Average Mass":556.66,"Monoisotopic Mass":556.2897}
{"CAS":"32059-15-7","Substance Name":"((Octahydro-2-azocinyl)methyl)guanidine","IUPAC Name":"N-[(Azocan-2-yl)methyl]guanidine","Molecular Formula":"C9H20N4","SMILES":"NC(=N)NCC1CCCCCCN1","InChI":"InChI=1/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)","InChIKey":"ZCVAIGPGEINFCX-UHFFFAOYSA-N","Average Mass":184.287,"Monoisotopic Mass":184.1688}
{"CAS":"5872-08-2","Substance Name":"DL-10-Camphorsulfonic acid","IUPAC Name":"(7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid","Molecular Formula":"C10H16O4S","SMILES":"CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2","InChI":"InChI=1/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)","InChIKey":"MIOPJNTWMNEORI-UHFFFAOYSA-N","Average Mass":232.29,"Monoisotopic Mass":232.07693}
{"CAS":"42200-33-9","Substance Name":"Nadolol","IUPAC Name":"5-[3-(tert-Butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol","Molecular Formula":"C17H27NO4","SMILES":"CC(C)(C)NCC(O)COC1=CC=CC2=C1CC(O)C(O)C2","InChI":"InChI=1/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3","InChIKey":"VWPOSFSPZNDTMJ-UHFFFAOYSA-N","Average Mass":309.406,"Monoisotopic Mass":309.19401}
{"CAS":"434-03-7","Substance Name":"Ethisterone","IUPAC Name":"17-Hydroxy-17alpha-pregn-4-en-20-yn-3-one","Molecular Formula":"C21H28O2","SMILES":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1","InChIKey":"CHNXZKVNWQUJIB-CEGNMAFCSA-N","Average Mass":312.453,"Monoisotopic Mass":312.20893}
{"CAS":"165377-43-5","Substance Name":"Cutamesine","IUPAC Name":"1-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine","Molecular Formula":"C23H32N2O2","SMILES":"COC1=C(OC)C=C(CCN2CCN(CCCC3=CC=CC=C3)CC2)C=C1","InChI":"InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3","InChIKey":"UVSWWUWQVAQPJR-UHFFFAOYSA-N","Average Mass":368.521,"Monoisotopic Mass":368.24638}
{"CAS":"1256937-27-5","Substance Name":"Evolocumab"}
{"CAS":"7440-00-8","Substance Name":"Neodymium","IUPAC Name":"Neodymium","Molecular Formula":"Nd","SMILES":"[Nd]","InChI":"InChI=1S/Nd","InChIKey":"QEFYFXOXNSNQGX-UHFFFAOYSA-N","Average Mass":144.242,"Monoisotopic Mass":141.90773}
{"CAS":"6539-14-6","Substance Name":"Thiolan-2-imine","IUPAC Name":"Thiolan-2-imine","Molecular Formula":"C4H7NS","SMILES":"N=C1CCCS1","InChI":"InChI=1S/C4H7NS/c5-4-2-1-3-6-4/h5H,1-3H2","InChIKey":"CNHYKKNIIGEXAY-UHFFFAOYSA-N","Average Mass":101.17,"Monoisotopic Mass":101.02992}
{"CAS":"55-10-7","Substance Name":"Vanillylmandelic acid","IUPAC Name":"Hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid","Molecular Formula":"C9H10O5","SMILES":"COC1=C(O)C=CC(=C1)C(O)C(O)=O","InChI":"InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)","InChIKey":"CGQCWMIAEPEHNQ-UHFFFAOYSA-N","Average Mass":198.174,"Monoisotopic Mass":198.05282}
{"CAS":"152886-85-6","Substance Name":"(5R)-5,6-Dihydro-5-(propylamino)-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one","IUPAC Name":"(5R)-5-(Propylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one","Molecular Formula":"C13H17N3O","SMILES":"CCCN[C@H]1CN2C(=O)NC3=CC=CC(C1)=C23","InChI":"InChI=1S/C13H17N3O/c1-2-6-14-10-7-9-4-3-5-11-12(9)16(8-10)13(17)15-11/h3-5,10,14H,2,6-8H2,1H3,(H,15,17)/t10-/m1/s1","InChIKey":"XTWUNLMHXDDOMD-SNVBAGLBSA-N","Average Mass":231.299,"Monoisotopic Mass":231.13716}
{"CAS":"1326244-10-3","Substance Name":"Tildrakizumab"}
{"CAS":"1070-75-3","Substance Name":"Lithium carbide","Molecular Formula":"C2Li2","SMILES":"[Li]C#C[Li]","InChI":"InChI=1S/C2.2Li/c1-2;;","InChIKey":"ODAJBJZSXXWXLB-UHFFFAOYSA-N","Average Mass":37.9,"Monoisotopic Mass":38.03201}
{"CAS":"2430-27-5","Substance Name":"Valpromide","IUPAC Name":"2-Propylpentanamide","Molecular Formula":"C8H17NO","SMILES":"CCCC(CCC)C(N)=O","InChI":"InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)","InChIKey":"OMOMUFTZPTXCHP-UHFFFAOYSA-N","Average Mass":143.23,"Monoisotopic Mass":143.13101}
{"CAS":"482-27-9","Substance Name":"Isopimpinellin","IUPAC Name":"4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one","Molecular Formula":"C13H10O5","SMILES":"COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2","InChI":"InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3","InChIKey":"DFMAXQKDIGCMTL-UHFFFAOYSA-N","Average Mass":246.218,"Monoisotopic Mass":246.05282}
{"CAS":"87129-71-3","Substance Name":"Arnolol","IUPAC Name":"3-Amino-1-[4-(2-methoxyethyl)phenoxy]-3-methylbutan-2-ol","Molecular Formula":"C14H23NO3","SMILES":"COCCC1=CC=C(OCC(O)C(C)(C)N)C=C1","InChI":"InChI=1/C14H23NO3/c1-14(2,15)13(16)10-18-12-6-4-11(5-7-12)8-9-17-3/h4-7,13,16H,8-10,15H2,1-3H3","InChIKey":"LAWLHMWODZUZJH-UHFFFAOYSA-N","Average Mass":253.342,"Monoisotopic Mass":253.16779}
{"CAS":"521-52-8","Substance Name":"Methyl 2-(3,5-dioxo-4-phenyl-2-furylidene)-2-phenylacetate","Molecular Formula":"C19H14O5","SMILES":"COC(=O)C(=C1\\OC(O)=C(C1=O)C1=CC=CC=C1)\\C1=CC=CC=C1","InChI":"InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,22H,1H3/b17-15+","InChIKey":"NLQPTDHMZUGQCX-BMRADRMJSA-N","Average Mass":322.316,"Monoisotopic Mass":322.08412}
{"CAS":"2371-42-8","Substance Name":"2-Methylisoborneol","IUPAC Name":"(1R,2R,4R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol","Molecular Formula":"C11H20O","SMILES":"CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2","InChI":"InChI=1/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/s2","InChIKey":"LFYXNXGVLGKVCJ-XOWDWEFONA-N","Average Mass":168.28,"Monoisotopic Mass":168.15141}
{"CAS":"50611-86-4","Substance Name":"COELENTERAMIDE","IUPAC Name":"N-[3-Benzyl-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-4,5-dihydropyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide","Molecular Formula":"C25H21N3O3","SMILES":"OC1=CC=C(CC(=O)NC2=C(CC3=CC=CC=C3)NC(C=N2)=C2C=CC(=O)C=C2)C=C1","InChI":"InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,27,29H,14-15H2,(H,28,31)","InChIKey":"JIAUJOOGSKJAFH-UHFFFAOYSA-N","Average Mass":411.461,"Monoisotopic Mass":411.15829}
{"CAS":"124505-87-9","Substance Name":"Pentosidine","IUPAC Name":"6-(2-{[(4S)-4-Amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)-L-norleucine","Molecular Formula":"C17H26N6O4","SMILES":"N[C@@H](CCCCN1C=CC=C2N=C(NCCC[C@H](N)C(O)=O)N=C12)C(O)=O","InChI":"InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1","InChIKey":"AYEKKSTZQYEZPU-RYUDHWBXSA-N","Average Mass":378.433,"Monoisotopic Mass":378.20155}
{"CAS":"22136-26-1","Substance Name":"Amedalin","IUPAC Name":"3-Methyl-3-[3-(methylamino)propyl]-1-phenyl-1,3-dihydro-2H-indol-2-one","Molecular Formula":"C19H22N2O","SMILES":"CNCCCC1(C)C(=O)N(C2=CC=CC=C12)C1=CC=CC=C1","InChI":"InChI=1/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3","InChIKey":"HBGWAZBZXJBYQD-UHFFFAOYSA-N","Average Mass":294.398,"Monoisotopic Mass":294.17321}
{"CAS":"771-61-9","Substance Name":"Pentafluorophenol","IUPAC Name":"Pentafluorophenol","Molecular Formula":"C6HF5O","SMILES":"OC1=C(F)C(F)=C(F)C(F)=C1F","InChI":"InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","InChIKey":"XBNGYFFABRKICK-UHFFFAOYSA-N","Average Mass":184.065,"Monoisotopic Mass":183.99475}
{"CAS":"2611-82-7","Substance Name":"C.I. Acid Red 18, trisodium salt","IUPAC Name":"Trisodium 7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate","Molecular Formula":"C20H11N2Na3O10S3","SMILES":"[Na+].[Na+].[Na+].OC1=C(N=NC2=C3C=CC=CC3=C(C=C2)S([O-])(=O)=O)C2=C(C=C(C=C2C=C1)S([O-])(=O)=O)S([O-])(=O)=O","InChI":"InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3","InChIKey":"SWGJCIMEBVHMTA-UHFFFAOYSA-K","Average Mass":604.46,"Monoisotopic Mass":603.92689}
{"CAS":"2825-60-7","Substance Name":"Formocortal","IUPAC Name":"2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-2-(2-Chloroethoxy)-4b-fluoro-12-formyl-5-hydroxy-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-dodecahydro-6bH,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]di\noxol-6b-yl]-2-oxoethyl acetate","Molecular Formula":"C29H38ClFO8","SMILES":"[H][C@@]12C[C@@]3([H])[C@]4([H])CC(C=O)=C5C=C(CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O)OCCCl","InChI":"InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1","InChIKey":"QNXUUBBKHBYRFW-QWAPGEGQSA-N","Average Mass":569.06,"Monoisotopic Mass":568.22392}
{"CAS":"79201-85-7","Substance Name":"Picenadol","IUPAC Name":"3-[(3S,4R)-1,3-Dimethyl-4-propylpiperidin-4-yl]phenol","Molecular Formula":"C16H25NO","SMILES":"CCC[C@]1(CCN(C)C[C@H]1C)C1=CC(O)=CC=C1","InChI":"InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m1/s1","InChIKey":"RTOHPIRUUAKHOZ-CZUORRHYSA-N","Average Mass":247.382,"Monoisotopic Mass":247.19361}
{"CAS":"12069-85-1","Substance Name":"Hafnium--methane (1/1)","IUPAC Name":"Hafnium--methane (1/1)","Molecular Formula":"CH4Hf","SMILES":"C.[Hf]","InChI":"InChI=1S/CH4.Hf/h1H4;","InChIKey":"WHJFNYXPKGDKBB-UHFFFAOYSA-N","Average Mass":194.53,"Monoisotopic Mass":195.97786}
{"CAS":"70030-11-4","Substance Name":"7-Bromo-5-(2-chlorophenyl)-3H-1,4-benzodiazepine-2,3-diol","IUPAC Name":"7-Bromo-5-(2-chlorophenyl)-3H-1,4-benzodiazepine-2,3-diol","Molecular Formula":"C15H10BrClN2O2","SMILES":"OC1N=C(C2=CC=CC=C2Cl)C2=C(C=CC(Br)=C2)N=C1O","InChI":"InChI=1/C15H10BrClN2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)","InChIKey":"KRJKJUWAZOWXNV-UHFFFAOYSA-N","Average Mass":365.61,"Monoisotopic Mass":363.96142}
{"CAS":"7789-46-0","Substance Name":"Iron bromide (FeBr2)","IUPAC Name":"Iron(2+) dibromide","Molecular Formula":"Br2Fe","SMILES":"Br[Fe]Br","InChI":"InChI=1S/2BrH.Fe/h2*1H;/q;;+2/p-2","InChIKey":"GYCHYNMREWYSKH-UHFFFAOYSA-L","Average Mass":215.653,"Monoisotopic Mass":213.77161}
{"CAS":"7778-41-8","Substance Name":"Copper Arsenate","IUPAC Name":"Copper(2+) arsorate (3/2)","Molecular Formula":"As2Cu3O8","SMILES":"[Cu++].[Cu++].[Cu++].[O-][As]([O-])([O-])=O.[O-][As]([O-])([O-])=O","InChI":"InChI=1S/2AsH3O4.3Cu/c2*2-1(3,4)5;;;/h2*(H3,2,3,4,5);;;/q;;3*+2/p-6","InChIKey":"RKYSWCFUYJGIQA-UHFFFAOYSA-H","Average Mass":468.473,"Monoisotopic Mass":466.5913}
{"CAS":"188968-51-6","Substance Name":"Cilengitide","IUPAC Name":"Cyclo(L-arginylglycyl-L-alpha-aspartyl-D-phenylalanyl-N-methyl-L-valyl)","Molecular Formula":"C27H40N8O7","SMILES":"CC(C)[C@@H]1N(C)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O","InChI":"InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1","InChIKey":"AMLYAMJWYAIXIA-VWNVYAMZSA-N","Average Mass":588.666,"Monoisotopic Mass":588.302}
{"CAS":"3926-62-3","Substance Name":"Sodium chloroacetate","IUPAC Name":"Sodium chloroacetate","Molecular Formula":"C2H2ClNaO2","SMILES":"[Na+].[O-]C(=O)CCl","InChI":"InChI=1S/C2H3ClO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1","InChIKey":"FDRCDNZGSXJAFP-UHFFFAOYSA-M","Average Mass":116.48,"Monoisotopic Mass":115.9641}
{"CAS":"3524-75-2","Substance Name":"Allylcyclopentane","IUPAC Name":"(Prop-2-en-1-yl)cyclopentane","Molecular Formula":"C8H14","SMILES":"C=CCC1CCCC1","InChI":"InChI=1S/C8H14/c1-2-5-8-6-3-4-7-8/h2,8H,1,3-7H2","InChIKey":"NHIDGVQVYHCGEK-UHFFFAOYSA-N","Average Mass":110.2,"Monoisotopic Mass":110.10955}
{"CAS":"14605-22-2","Substance Name":"3,7-Dihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid","IUPAC Name":"2-[(3alpha,7beta-Dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethane-1-sulfonic acid","Molecular Formula":"C26H45NO6S","SMILES":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O","InChI":"InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1","InChIKey":"BHTRKEVKTKCXOH-LBSADWJPSA-N","Average Mass":499.71,"Monoisotopic Mass":499.29676}
{"CAS":"71418-44-5","Substance Name":"Monobromobimane","IUPAC Name":"3-(Bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione","Molecular Formula":"C10H11BrN2O2","SMILES":"CC1=C(C)C(=O)N2N1C(CBr)=C(C)C2=O","InChI":"InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3","InChIKey":"AHEWZZJEDQVLOP-UHFFFAOYSA-N","Average Mass":271.114,"Monoisotopic Mass":270.00039}
{"CAS":"5053-06-5","Substance Name":"Fenspiride","IUPAC Name":"8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one","Molecular Formula":"C15H20N2O2","SMILES":"O=C1NCC2(CCN(CCC3=CC=CC=C3)CC2)O1","InChI":"InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)","InChIKey":"FVNFBBAOMBJTST-UHFFFAOYSA-N","Average Mass":260.337,"Monoisotopic Mass":260.15248}
{"CAS":"86-74-8","Substance Name":"Carbazole","IUPAC Name":"9H-Carbazole","Molecular Formula":"C12H9N","SMILES":"N1C2=CC=CC=C2C2=C1C=CC=C2","InChI":"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H","InChIKey":"UJOBWOGCFQCDNV-UHFFFAOYSA-N","Average Mass":167.211,"Monoisotopic Mass":167.0735}
{"CAS":"434-07-1","Substance Name":"Oxymetholone","IUPAC Name":"(2Z)-17beta-Hydroxy-2-(hydroxymethylidene)-17alpha-methyl-5alpha-androstan-3-one","Molecular Formula":"C21H32O3","SMILES":"[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\\C(C[C@]12C)=C/O","InChI":"InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1","InChIKey":"ICMWWNHDUZJFDW-DHODBPELSA-N","Average Mass":332.484,"Monoisotopic Mass":332.23514}
{"CAS":"9007-27-6","Substance Name":"Chondroitin"}
{"CAS":"20776-45-8","Substance Name":"2-[5-(Benzyloxy)-1H-indol-3-yl]ethan-1-amine","IUPAC Name":"2-[5-(Benzyloxy)-1H-indol-3-yl]ethan-1-amine","Molecular Formula":"C17H18N2O","SMILES":"NCCC1=CNC2=C1C=C(OCC1=CC=CC=C1)C=C2","InChI":"InChI=1S/C17H18N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2","InChIKey":"WKPDXBXNJWWWGQ-UHFFFAOYSA-N","Average Mass":266.344,"Monoisotopic Mass":266.14191}
{"CAS":"807-38-5","Substance Name":"Fluocinolone","IUPAC Name":"6alpha,9-Difluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione","Molecular Formula":"C21H26F2O6","SMILES":"[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1","InChIKey":"UUOUOERPONYGOS-CLCRDYEYSA-N","Average Mass":412.43,"Monoisotopic Mass":412.16974}
{"CAS":"12014-56-1","Substance Name":"Cerium hydroxide (Ce(OH)4), (T-4)-","IUPAC Name":"Cerium(4+) tetrahydroxide","Molecular Formula":"CeH4O4","SMILES":"[OH-].[OH-].[OH-].[OH-].[Ce+4]","InChI":"InChI=1S/Ce.4H2O/h;4*1H2/q+4;;;;/p-4","InChIKey":"WTVAYLQYAWAHAX-UHFFFAOYSA-J","Average Mass":208.144,"Monoisotopic Mass":207.9164}
{"CAS":"7704-99-6","Substance Name":"Zirconium dihydride","IUPAC Name":"Zirconium(2+) dihydride","Molecular Formula":"H2Zr","SMILES":"[H][Zr][H]","InChI":"InChI=1S/Zr.2H","InChIKey":"QSGNKXDSTRDWKA-UHFFFAOYSA-N","Average Mass":93.24,"Monoisotopic Mass":91.92035}
{"CAS":"142217-69-4","Substance Name":"Entecavir","IUPAC Name":"2-Amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one","Molecular Formula":"C12H15N5O3","SMILES":"NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)C2=C)C(=O)N1","InChI":"InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1","InChIKey":"QDGZDCVAUDNJFG-FXQIFTODSA-N","Average Mass":277.284,"Monoisotopic Mass":277.11749}
{"CAS":"474-87-3","Substance Name":"Hippulin","IUPAC Name":"3-Hydroxyestra-1,3,5(10),8-tetraen-17-one","Molecular Formula":"C18H20O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2CCC2=C1C=CC(O)=C2","InChI":"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16,19H,2,4,6-9H2,1H3/t16-,18-/m0/s1","InChIKey":"OUGSRCWSHMWPQE-WMZOPIPTSA-N","Average Mass":268.356,"Monoisotopic Mass":268.14633}
{"CAS":"139264-17-8","Substance Name":"Zolmitriptan","IUPAC Name":"(4S)-4-({3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one","Molecular Formula":"C16H21N3O2","SMILES":"CN(C)CCC1=CNC2=C1C=C(C[C@H]1COC(=O)N1)C=C2","InChI":"InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1","InChIKey":"ULSDMUVEXKOYBU-ZDUSSCGKSA-N","Average Mass":287.363,"Monoisotopic Mass":287.16338}
{"CAS":"96301-34-7","Substance Name":"1-Methylandrosta-1,4-diene-3,17-dione","IUPAC Name":"1-Methylandrosta-1,4-diene-3,17-dione","Molecular Formula":"C20H26O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C(C)[C@]12C","InChI":"InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1","InChIKey":"PEPMWUSGRKINHX-TXTPUJOMSA-N","Average Mass":298.426,"Monoisotopic Mass":298.19328}
{"CAS":"49591-20-0","Substance Name":"N-tert-Butylbenzenesulfinimidoyl chloride","IUPAC Name":"N-tert-Butylbenzenesulfinimidoyl chloride","Molecular Formula":"C10H14ClNS","SMILES":"CC(C)(C)\\N=S(/Cl)C1=CC=CC=C1","InChI":"InChI=1S/C10H14ClNS/c1-10(2,3)12-13(11)9-7-5-4-6-8-9/h4-8H,1-3H3","InChIKey":"RZJYQVFWNHEPTH-UHFFFAOYSA-N","Average Mass":215.74,"Monoisotopic Mass":215.05355}
{"CAS":"618904-86-2","Substance Name":"Nanoputian","IUPAC Name":"2-[2,5-Bis(3,3-dimethylbut-1-yn-1-yl)-4-{[3,5-di(pent-1-yn-1-yl)phenyl]ethynyl}phenyl]-1,3-dioxolane","Molecular Formula":"C39H42O2","SMILES":"CCCC#CC1=CC(=CC(=C1)C#CCCC)C#CC1=CC(C#CC(C)(C)C)=C(C=C1C#CC(C)(C)C)C1OCCO1","InChI":"InChI=1S/C39H42O2/c1-9-11-13-15-30-25-31(16-14-12-10-2)27-32(26-30)17-18-33-28-35(20-22-39(6,7)8)36(37-40-23-24-41-37)29-34(33)19-21-38(3,4)5/h25-29,37H,9-12,23-24H2,1-8H3","InChIKey":"LEXBNEYPTZBYBE-UHFFFAOYSA-N","Average Mass":542.763,"Monoisotopic Mass":542.31848}
{"CAS":"2396-61-4","Substance Name":"3,3'-Oxybis-1-propanol","IUPAC Name":"3,3'-Oxydi(propan-1-ol)","Molecular Formula":"C6H14O3","SMILES":"OCCCOCCCO","InChI":"InChI=1S/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2","InChIKey":"SZXQTJUDPRGNJN-UHFFFAOYSA-N","Average Mass":134.175,"Monoisotopic Mass":134.09429}
{"CAS":"7440-28-0","Substance Name":"Thallium","IUPAC Name":"Thallium","Molecular Formula":"Tl","SMILES":"[Tl]","InChI":"InChI=1S/Tl","InChIKey":"BKVIYDNLLOSFOA-UHFFFAOYSA-N","Average Mass":204.38,"Monoisotopic Mass":204.97443}
{"CAS":"131733-92-1","Substance Name":"Sodium (5-hydroxy-5,7,8,9-tetrahydro-6H-benzo[7]annulen-6-ylidene)acetate","IUPAC Name":"Sodium (5-hydroxy-5,7,8,9-tetrahydro-6H-benzo[7]annulen-6-ylidene)acetate","Molecular Formula":"C13H13NaO3","SMILES":"[Na+].OC1C2=CC=CC=C2CCCC1=CC([O-])=O","InChI":"InChI=1/C13H14O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);/q;+1/p-1","InChIKey":"BTWDZCORIHHOPO-UHFFFAOYSA-M","Average Mass":240.234,"Monoisotopic Mass":240.07624}
{"CAS":"4706-78-9","Substance Name":"Sulfuric acid, monododecyl ester, potassium salt (1:1)","IUPAC Name":"Potassium dodecyl sulfate","Molecular Formula":"C12H25KO4S","SMILES":"[K+].CCCCCCCCCCCCOS([O-])(=O)=O","InChI":"InChI=1S/C12H26O4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1","InChIKey":"ONQDVAFWWYYXHM-UHFFFAOYSA-M","Average Mass":304.49,"Monoisotopic Mass":304.11106}
{"CAS":"84449-90-1","Substance Name":"Raloxifene","IUPAC Name":"[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(piperidin-1-yl)ethoxy]phenyl}methanone","Molecular Formula":"C28H27NO4S","SMILES":"OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=CC=C(O)C=C2S1","InChI":"InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2","InChIKey":"GZUITABIAKMVPG-UHFFFAOYSA-N","Average Mass":473.59,"Monoisotopic Mass":473.16608}
{"CAS":"75318-43-3","Substance Name":"4,5-Dichloro-1,2,3-dithiazol-1-ium chloride","IUPAC Name":"4,5-Dichloro-1,2,3-dithiazol-1-ium chloride","Molecular Formula":"C2Cl3NS2","SMILES":"[Cl-].ClC1=NS[S+]=C1Cl","InChI":"InChI=1S/C2Cl2NS2.ClH/c3-1-2(4)6-7-5-1;/h;1H/q+1;/p-1","InChIKey":"NIZMCFUMSHISLW-UHFFFAOYSA-M","Average Mass":208.5,"Monoisotopic Mass":206.85377}
{"CAS":"561-65-9","Substance Name":"18-Hydroxycorticosterone","IUPAC Name":"11beta,18,21-Trihydroxypregn-4-ene-3,20-dione","Molecular Formula":"C21H30O5","SMILES":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1","InChIKey":"HFSXHZZDNDGLQN-ZVIOFETBSA-N","Average Mass":362.466,"Monoisotopic Mass":362.20932}
{"CAS":"3734-17-6","Substance Name":"Prodilidine","IUPAC Name":"1,2-Dimethyl-3-phenylpyrrolidin-3-yl propanoate","Molecular Formula":"C15H21NO2","SMILES":"CCC(=O)OC1(CCN(C)C1C)C1=CC=CC=C1","InChI":"InChI=1/C15H21NO2/c1-4-14(17)18-15(10-11-16(3)12(15)2)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3","InChIKey":"LUKSBMJXPCFBKO-UHFFFAOYSA-N","Average Mass":247.338,"Monoisotopic Mass":247.15723}
{"CAS":"7440-52-0","Substance Name":"Erbium","IUPAC Name":"Erbium","Molecular Formula":"Er","SMILES":"[Er]","InChI":"InChI=1S/Er","InChIKey":"UYAHIZSMUZPPFV-UHFFFAOYSA-N","Average Mass":167.259,"Monoisotopic Mass":165.9303}
{"CAS":"NOCAS_1029665","Substance Name":"Grape reaction product"}
{"CAS":"15321-51-4","Substance Name":"Tri-mu-carbonylhexacarbonyldiiron","IUPAC Name":"Carbon monooxide--iron (9/2)","Molecular Formula":"C9H9Fe2O9","InChI":"InChI=1S/9CHO.2Fe/c9*1-2;;/h9*2H;;","InChIKey":"JZWULYOLCXQALO-UHFFFAOYSA-N","Average Mass":372.852,"Monoisotopic Mass":372.89453}
{"CAS":"120241-31-8","Substance Name":"Alvameline","IUPAC Name":"5-(2-Ethyl-2H-tetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridine","Molecular Formula":"C9H15N5","SMILES":"CCN1N=NC(=N1)C1=CCCN(C)C1","InChI":"InChI=1S/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3","InChIKey":"RNMOMKCRCIRYCZ-UHFFFAOYSA-N","Average Mass":193.254,"Monoisotopic Mass":193.13275}
{"CAS":"77439-76-0","Substance Name":"3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone","IUPAC Name":"3-Chloro-4-(dichloromethyl)-5-hydroxyfuran-2(5H)-one","Molecular Formula":"C5H3Cl3O3","SMILES":"OC1OC(=O)C(Cl)=C1C(Cl)Cl","InChI":"InChI=1/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H","InChIKey":"WNTRMRXAGJOLCU-UHFFFAOYSA-N","Average Mass":217.43,"Monoisotopic Mass":215.91478}
{"CAS":"3051-09-0","Substance Name":"Murexide","IUPAC Name":"Ammonium 2,6-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-olate","Molecular Formula":"C8H8N6O6","SMILES":"[NH4+].[O-]C1=C(N=C2C(=O)NC(=O)NC2=O)C(=O)NC(=O)N1","InChI":"InChI=1S/C8H5N5O6.H3N/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17;/h(H2,10,11,14,15,18)(H3,12,13,16,17,19);1H3","InChIKey":"LJYRLGOJYKPILZ-UHFFFAOYSA-N","Average Mass":284.188,"Monoisotopic Mass":284.05053}
{"CAS":"709-50-2","Substance Name":"Methyl beta-D-glucoside","IUPAC Name":"Methyl beta-D-glucopyranoside","Molecular Formula":"C7H14O6","SMILES":"CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1","InChIKey":"HOVAGTYPODGVJG-XUUWZHRGSA-N","Average Mass":194.183,"Monoisotopic Mass":194.07904}
{"CAS":"287-29-6","Substance Name":"Silacyclobutane","IUPAC Name":"Siletane","Molecular Formula":"C3H8Si","SMILES":"C1C[SiH2]C1","InChI":"InChI=1S/C3H8Si/c1-2-4-3-1/h1-4H2","InChIKey":"QZYLHXTXFGOILC-UHFFFAOYSA-N","Average Mass":72.182,"Monoisotopic Mass":72.03953}
{"CAS":"538-58-9","Substance Name":"1,4-Pentadien-3-one, 1,5-diphenyl-","IUPAC Name":"1,5-Diphenylpenta-1,4-dien-3-one","Molecular Formula":"C17H14O","SMILES":"O=C(C=CC1=CC=CC=C1)C=CC1=CC=CC=C1","InChI":"InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H","InChIKey":"WMKGGPCROCCUDY-UHFFFAOYSA-N","Average Mass":234.298,"Monoisotopic Mass":234.10447}
{"CAS":"603-34-9","Substance Name":"Triphenylamine","IUPAC Name":"N,N-Diphenylaniline","Molecular Formula":"C18H15N","SMILES":"C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","InChIKey":"ODHXBMXNKOYIBV-UHFFFAOYSA-N","Average Mass":245.325,"Monoisotopic Mass":245.12045}
{"CAS":"157-33-5","Substance Name":"Bicyclo(1.1.0)butane","IUPAC Name":"Bicyclo[1.1.0]butane","Molecular Formula":"C4H6","SMILES":"C1C2CC12","InChI":"InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2","InChIKey":"LASLVGACQUUOEB-UHFFFAOYSA-N","Average Mass":54.092,"Monoisotopic Mass":54.04695}
{"CAS":"501081-76-1","Substance Name":"Rilonacept"}
{"CAS":"60480-00-4","Substance Name":"6-Chloro-1,2,3,4-tetrahydro-2-naphthalenamine","IUPAC Name":"6-Chloro-1,2,3,4-tetrahydronaphthalen-2-amine","Molecular Formula":"C10H12ClN","SMILES":"NC1CCC2=C(C1)C=CC(Cl)=C2","InChI":"InChI=1/C10H12ClN/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1,3,5,10H,2,4,6,12H2","InChIKey":"CJRJTCMSQLEPFQ-UHFFFAOYSA-N","Average Mass":181.66,"Monoisotopic Mass":181.06583}
{"CAS":"22979-35-7","Substance Name":"2-Diazonio-1-methoxy-2-phenylethen-1-olate","IUPAC Name":"2-Diazonio-1-methoxy-2-phenylethen-1-olate","Molecular Formula":"C9H8N2O2","SMILES":"COC([O-])=C([N+]#N)C1=CC=CC=C1","InChI":"InChI=1S/C9H8N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h2-6H,1H3","InChIKey":"HYAAEBUKCXOFDT-UHFFFAOYSA-N","Average Mass":176.175,"Monoisotopic Mass":176.05858}
{"CAS":"10294-33-4","Substance Name":"Boron tribromide","IUPAC Name":"Tribromoborane","Molecular Formula":"BBr3","SMILES":"BrB(Br)Br","InChI":"InChI=1S/BBr3/c2-1(3)4","InChIKey":"ILAHWRKJUDSMFH-UHFFFAOYSA-N","Average Mass":250.52,"Monoisotopic Mass":247.76432}
{"CAS":"1361644-26-9","Substance Name":"1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, (2E)-2-[1-[(2S,4S)-4-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl]-2-hydroxyethylidene]hydrazide","Molecular Formula":"C37H42N4O13","SMILES":"[H][C@@]1(C[C@H](N)[C@H](O)[C@H](C)O1)O[C@H]1C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(\\CO)=N\\NC(=O)CCCCCN1C(=O)C=CC1=O","InChI":"InChI=1/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/b39-23+/t17-,20-,22-,27-,32+,37-/s2","InChIKey":"OBMJQRLIQQTJLR-JVEAFDIQNA-N","Average Mass":750.758,"Monoisotopic Mass":750.27484}
{"CAS":"22852-11-5","Substance Name":"Thulium(II) chloride","Molecular Formula":"Cl2Tm","SMILES":"[Cl-].[Cl-].[Tm++]","InChI":"InChI=1S/2ClH.Tm/h2*1H;/q;;+2/p-2","InChIKey":"YRYFSOMKKYRRHX-UHFFFAOYSA-L","Average Mass":239.83,"Monoisotopic Mass":238.87193}
{"CAS":"558-13-4","Substance Name":"Carbon tetrabromide","IUPAC Name":"Tetrabromomethane","Molecular Formula":"CBr4","SMILES":"BrC(Br)(Br)Br","InChI":"InChI=1S/CBr4/c2-1(3,4)5","InChIKey":"HJUGFYREWKUQJT-UHFFFAOYSA-N","Average Mass":331.627,"Monoisotopic Mass":327.67335}
{"CAS":"13071-79-9","Substance Name":"Terbufos","IUPAC Name":"S-[(tert-Butylsulfanyl)methyl] O,O-diethyl phosphorodithioate","Molecular Formula":"C9H21O2PS3","SMILES":"CCOP(=S)(OCC)SCSC(C)(C)C","InChI":"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3","InChIKey":"XLNZEKHULJKQBA-UHFFFAOYSA-N","Average Mass":288.42,"Monoisotopic Mass":288.04413}
{"CAS":"NOCAS_1336073","Substance Name":"Platinum on Carbon"}
{"CAS":"55-68-5","Substance Name":"Phenylmercury nitrate","IUPAC Name":"(Nitrato-kappaO)(phenyl)mercury","Molecular Formula":"C6H5HgNO3","SMILES":"[O-][N+](=O)O[Hg]C1=CC=CC=C1","InChI":"InChI=1S/C6H5.Hg.NO3/c1-2-4-6-5-3-1;;2-1(3)4/h1-5H;;/q;+1;-1","InChIKey":"PDTFCHSETJBPTR-UHFFFAOYSA-N","Average Mass":339.7,"Monoisotopic Mass":340.99759}
{"CAS":"122-80-5","Substance Name":"4-Aminoacetanilide","IUPAC Name":"N-(4-Aminophenyl)acetamide","Molecular Formula":"C8H10N2O","SMILES":"CC(=O)NC1=CC=C(N)C=C1","InChI":"InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)","InChIKey":"CHMBIJAOCISYEW-UHFFFAOYSA-N","Average Mass":150.181,"Monoisotopic Mass":150.07931}
{"CAS":"506-80-9","Substance Name":"Carbon selenide (CSe2)","IUPAC Name":"Methanediselone","Molecular Formula":"CSe2","SMILES":"[Se]=C=[Se]","InChI":"InChI=1S/CSe2/c2-1-3","InChIKey":"JNZSJDBNBJWXMZ-UHFFFAOYSA-N","Average Mass":169.953,"Monoisotopic Mass":171.83304}
{"CAS":"4732-48-3","Substance Name":"Meclorisone","IUPAC Name":"9,11beta-Dichloro-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H28Cl2O4","SMILES":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(O)C(=O)CO","InChI":"InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1","InChIKey":"OKWSMPYQIYKVDC-CXSFZGCWSA-N","Average Mass":427.36,"Monoisotopic Mass":426.13646}
{"CAS":"135-19-3","Substance Name":"2-Naphthalenol","IUPAC Name":"Naphthalen-2-ol","Molecular Formula":"C10H8O","SMILES":"OC1=CC2=C(C=CC=C2)C=C1","InChI":"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","InChIKey":"JWAZRIHNYRIHIV-UHFFFAOYSA-N","Average Mass":144.173,"Monoisotopic Mass":144.05751}
{"CAS":"152-97-6","Substance Name":"Fluocortolone","IUPAC Name":"6alpha-Fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","Molecular Formula":"C22H29FO4","SMILES":"[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C","InChI":"InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1","InChIKey":"GAKMQHDJQHZUTJ-ULHLPKEOSA-N","Average Mass":376.468,"Monoisotopic Mass":376.20499}
{"CAS":"88373-73-3","Substance Name":"(D-Pen2,D-Pen5)-Enkephalin","IUPAC Name":"(4S,7S,13S)-7-Benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid","Molecular Formula":"C30H39N5O7S2","SMILES":"CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]1C(O)=O","InChI":"InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1","InChIKey":"MCMMCRYPQBNCPH-WMIMKTLMSA-N","Average Mass":645.79,"Monoisotopic Mass":645.22909}
{"CAS":"165450-17-9","Substance Name":"Neotame","IUPAC Name":"Methyl N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalaninate","Molecular Formula":"C20H30N2O5","SMILES":"COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NCCC(C)(C)C","InChI":"InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1","InChIKey":"HLIAVLHNDJUHFG-HOTGVXAUSA-N","Average Mass":378.469,"Monoisotopic Mass":378.21547}
{"CAS":"4092-64-2","Substance Name":"Rosinidin","IUPAC Name":"3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1-benzopyran-1-ium","Molecular Formula":"C17H15O6","SMILES":"COC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(OC)=C(O)C=C1","InChI":"InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p+1","InChIKey":"GNONHFYAESLOCB-UHFFFAOYSA-O","Average Mass":315.3,"Monoisotopic Mass":315.08632}
{"CAS":"16188-61-7","Substance Name":"Talastine","IUPAC Name":"4-Benzyl-2-[2-(dimethylamino)ethyl]phthalazin-1(2H)-one","Molecular Formula":"C19H21N3O","SMILES":"CN(C)CCN1N=C(CC2=CC=CC=C2)C2=CC=CC=C2C1=O","InChI":"InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3","InChIKey":"LCAAMXMULMCKLJ-UHFFFAOYSA-N","Average Mass":307.397,"Monoisotopic Mass":307.16846}
{"CAS":"81777-89-1","Substance Name":"Clomazone","IUPAC Name":"2-[(2-Chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one","Molecular Formula":"C12H14ClNO2","SMILES":"CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O","InChI":"InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3","InChIKey":"KIEDNEWSYUYDSN-UHFFFAOYSA-N","Average Mass":239.7,"Monoisotopic Mass":239.07131}
{"CAS":"198414-31-2","Substance Name":"Telapristone acetate","IUPAC Name":"11beta-[4-(Dimethylamino)phenyl]-21-methoxy-3,20-dioxo-19-norpregna-4,9-dien-17-yl acetate","Molecular Formula":"C31H39NO5","SMILES":"COCC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)C1=CC=C(C=C1)N(C)C)OC(C)=O","InChI":"InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1","InChIKey":"JVBGZFRPTRKSBB-MJBQOYBXSA-N","Average Mass":505.655,"Monoisotopic Mass":505.28282}
{"CAS":"113241-09-1","Substance Name":"N-(3,4-Dimethoxyphenyl)-N-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-4-nitrobenzamide","IUPAC Name":"N-(3,4-Dimethoxyphenyl)-N-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-4-nitrobenzamide","Molecular Formula":"C29H35N3O7","SMILES":"COC1=CC=C(CCN(C)CCCN(C(=O)C2=CC=C(C=C2)N(=O)=O)C2=CC=C(OC)C(OC)=C2)C=C1OC","InChI":"InChI=1S/C29H35N3O7/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35/h7-14,19-20H,6,15-18H2,1-5H3","InChIKey":"ADAGRLDCCJAKFP-UHFFFAOYSA-N","Average Mass":537.613,"Monoisotopic Mass":537.2475}
{"CAS":"126213-51-2","Substance Name":"Poly(3,4-ethylenedioxythiophene)","Molecular Formula":"(C6H6O2S)n","SMILES":"C1COC2=CSC=C2O1 |c:6,t:3,lp:2:2,5:2,8:2,Sg:n:4,6,5,1,0,8,7,3,2::ht|","InChI":"InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2"}
{"CAS":"135-02-4","Substance Name":"2-Methoxybenzaldehyde","IUPAC Name":"2-Methoxybenzaldehyde","Molecular Formula":"C8H8O2","SMILES":"COC1=C(C=O)C=CC=C1","InChI":"InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3","InChIKey":"PKZJLOCLABXVMC-UHFFFAOYSA-N","Average Mass":136.15,"Monoisotopic Mass":136.05243}
{"CAS":"81262-69-3","Substance Name":"1-(2H-1,3-Benzodioxol-5-yl)-N,2-dimethylpropan-2-amine","IUPAC Name":"1-(2H-1,3-Benzodioxol-5-yl)-N,2-dimethylpropan-2-amine","Molecular Formula":"C12H17NO2","SMILES":"CNC(C)(C)CC1=CC2=C(OCO2)C=C1","InChI":"InChI=1S/C12H17NO2/c1-12(2,13-3)7-9-4-5-10-11(6-9)15-8-14-10/h4-6,13H,7-8H2,1-3H3","InChIKey":"CRFWCCGPRXKZSM-UHFFFAOYSA-N","Average Mass":207.273,"Monoisotopic Mass":207.12593}
{"CAS":"1391484-80-2","Substance Name":"N-1-Naphthalenyl-1-pentyl-1H-indazole-3-carboxamide","IUPAC Name":"N-(Naphthalen-1-yl)-1-pentyl-1H-indazole-3-carboxamide","Molecular Formula":"C23H23N3O","SMILES":"CCCCCN1N=C(C(=O)NC2=C3C=CC=CC3=CC=C2)C2=CC=CC=C12","InChI":"InChI=1S/C23H23N3O/c1-2-3-8-16-26-21-15-7-6-13-19(21)22(25-26)23(27)24-20-14-9-11-17-10-4-5-12-18(17)20/h4-7,9-15H,2-3,8,16H2,1H3,(H,24,27)","InChIKey":"UJKHLVOEXULDRU-UHFFFAOYSA-N","Average Mass":357.457,"Monoisotopic Mass":357.18411}
{"CAS":"3571-53-7","Substance Name":"Estradiol undecylate","IUPAC Name":"3-Hydroxyestra-1(10),2,4-trien-17beta-yl undecanoate","Molecular Formula":"C29H44O3","SMILES":"CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]12C","InChI":"InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1","InChIKey":"TXHUMRBWIWWBGW-GVGNIZHQSA-N","Average Mass":440.668,"Monoisotopic Mass":440.32905}
{"CAS":"51598-60-8","Substance Name":"9-(Cyclopropylmethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium bromide","IUPAC Name":"(1S,2R,4S,5S)-9-(Cyclopropylmethyl)-7-{[(2R)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium bromide","Molecular Formula":"C21H28BrNO4","SMILES":"[Br-].[H][C@@](CO)(C(=O)OC1([H])C[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@]([H])(C1)[N+]2(C)CC1CC1)C1=CC=CC=C1","InChI":"InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15?,16-,17-,18-,19-,20+,22?;/m0./s1","InChIKey":"WDURTRGFUGAJHA-PVWAJAEQSA-M","Average Mass":438.362,"Monoisotopic Mass":437.12017}
{"CAS":"88-99-3","Substance Name":"Phthalic acid","IUPAC Name":"Benzene-1,2-dicarboxylic acid","Molecular Formula":"C8H6O4","SMILES":"OC(=O)C1=CC=CC=C1C(O)=O","InChI":"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","InChIKey":"XNGIFLGASWRNHJ-UHFFFAOYSA-N","Average Mass":166.132,"Monoisotopic Mass":166.02661}
{"CAS":"1873-77-4","Substance Name":"1,1,1,3,3,3-Hexamethyl-2-(trimethylsilyl)trisilane","IUPAC Name":"1,1,1,3,3,3-Hexamethyl-2-(trimethylsilyl)trisilane","Molecular Formula":"C9H28Si4","SMILES":"C[Si](C)(C)[SiH]([Si](C)(C)C)[Si](C)(C)C","InChI":"InChI=1S/C9H28Si4/c1-11(2,3)10(12(4,5)6)13(7,8)9/h10H,1-9H3","InChIKey":"SQMFULTZZQBFBM-UHFFFAOYSA-N","Average Mass":248.663,"Monoisotopic Mass":248.12681}
{"CAS":"57916-70-8","Substance Name":"Iclazepam","IUPAC Name":"7-Chloro-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one","Molecular Formula":"C21H21ClN2O2","SMILES":"ClC1=CC2=C(C=C1)N(CCOCC1CC1)C(=O)CN=C2C1=CC=CC=C1","InChI":"InChI=1S/C21H21ClN2O2/c22-17-8-9-19-18(12-17)21(16-4-2-1-3-5-16)23-13-20(25)24(19)10-11-26-14-15-6-7-15/h1-5,8-9,12,15H,6-7,10-11,13-14H2","InChIKey":"PLRHQQPBNXIHAZ-UHFFFAOYSA-N","Average Mass":368.86,"Monoisotopic Mass":368.12916}
{"CAS":"136-35-6","Substance Name":"Diazoaminobenzene","IUPAC Name":"1,3-Diphenyltriaz-1-ene","Molecular Formula":"C12H11N3","SMILES":"N(N=NC1=CC=CC=C1)C1=CC=CC=C1","InChI":"InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14)","InChIKey":"ALIFPGGMJDWMJH-UHFFFAOYSA-N","Average Mass":197.241,"Monoisotopic Mass":197.0953}
{"CAS":"4674-50-4","Substance Name":"Nootkatone","IUPAC Name":"(4R,4aS,6R)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one","Molecular Formula":"C15H22O","SMILES":"C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C","InChI":"InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1","InChIKey":"WTOYNNBCKUYIKC-JMSVASOKSA-N","Average Mass":218.34,"Monoisotopic Mass":218.16707}
{"CAS":"27223-35-4","Substance Name":"Ketazolam","IUPAC Name":"11-Chloro-2,8-dimethyl-12b-phenyl-8,12b-dihydro-4H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7(6H)-dione","Molecular Formula":"C20H17ClN2O3","SMILES":"CN1C2=CC=C(Cl)C=C2C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1","InChI":"InChI=1/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3","InChIKey":"PWAJCNITSBZRBL-UHFFFAOYSA-N","Average Mass":368.82,"Monoisotopic Mass":368.09277}
{"CAS":"2682-20-4","Substance Name":"2-Methyl-3(2H)-isothiazolone","IUPAC Name":"2-Methyl-1,2-thiazol-3(2H)-one","Molecular Formula":"C4H5NOS","SMILES":"CN1SC=CC1=O","InChI":"InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3","InChIKey":"BEGLCMHJXHIJLR-UHFFFAOYSA-N","Average Mass":115.15,"Monoisotopic Mass":115.00919}
{"CAS":"786592-95-8","Substance Name":"Oxprenoic acid","IUPAC Name":"3-[(1R,3aS,3bR,4R,9aR,9bS,11aS)-1-Hydroxy-9a,11a-dimethyl-7-oxo-4-propyl-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]propanoic acid (non-preferred name)","Molecular Formula":"C25H38O4","SMILES":"[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@H]1[C@@]2([H])[C@H](CCC)CC2=CC(=O)CC[C@]12C","InChI":"InChI=1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)/t16-,19+,20+,22-,23+,24+,25-/m1/s1","InChIKey":"DNHCHRGCTVRAFT-JEHIOXJOSA-N","Average Mass":402.575,"Monoisotopic Mass":402.27701}
{"CAS":"111-88-6","Substance Name":"1-Octanethiol","IUPAC Name":"Octane-1-thiol","Molecular Formula":"C8H18S","SMILES":"CCCCCCCCS","InChI":"InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChIKey":"KZCOBXFFBQJQHH-UHFFFAOYSA-N","Average Mass":146.29,"Monoisotopic Mass":146.11292}
{"CAS":"13455-00-0","Substance Name":"Hypodiphosphorous tetraiodide","IUPAC Name":"Tetraiododiphosphane","Molecular Formula":"I4P2","SMILES":"IP(I)P(I)I","InChI":"InChI=1S/I4P2/c1-5(2)6(3)4","InChIKey":"YXXQTQYRRHHWFL-UHFFFAOYSA-N","Average Mass":569.5654,"Monoisotopic Mass":569.5654}
{"CAS":"28189-85-7","Substance Name":"Etoxadrol","IUPAC Name":"(2S)-2-[(2S,4S)-2-Ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine","Molecular Formula":"C16H23NO2","SMILES":"[H][C@@]1(CO[C@@](CC)(O1)C1=CC=CC=C1)[C@]1([H])CCCCN1","InChI":"InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15+,16-/m0/s1","InChIKey":"INOYCBNLWYEPSB-XHSDSOJGSA-N","Average Mass":261.365,"Monoisotopic Mass":261.17288}
{"CAS":"172889-27-9","Substance Name":"3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine","IUPAC Name":"1-tert-Butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine","Molecular Formula":"C15H16ClN5","SMILES":"CC(C)(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C(Cl)C=C1","InChI":"InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)","InChIKey":"PBBRWFOVCUAONR-UHFFFAOYSA-N","Average Mass":301.78,"Monoisotopic Mass":301.10942}
{"CAS":"119169-78-7","Substance Name":"Epristeride","IUPAC Name":"17beta-(tert-Butylcarbamoyl)androsta-3,5-diene-3-carboxylic acid","Molecular Formula":"C25H37NO3","SMILES":"CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O","InChI":"InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1","InChIKey":"VAPSMQAHNAZRKC-PQWRYPMOSA-N","Average Mass":399.575,"Monoisotopic Mass":399.27734}
{"CAS":"34911-55-2","Substance Name":"Bupropion","IUPAC Name":"2-(tert-Butylamino)-1-(3-chlorophenyl)propan-1-one","Molecular Formula":"C13H18ClNO","SMILES":"CC(NC(C)(C)C)C(=O)C1=CC=CC(Cl)=C1","InChI":"InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3","InChIKey":"SNPPWIUOZRMYNY-UHFFFAOYSA-N","Average Mass":239.74,"Monoisotopic Mass":239.10769}
{"CAS":"2299-26-5","Substance Name":"Dregamine","Molecular Formula":"C21H26N2O3","SMILES":"[H][C@@]12CC(=O)C3=C(C[C@@H]([C@@H]1C(=O)OC)N(C)C[C@@H]2CC)C1=CC=CC=C1N3","InChI":"InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17-,19+/m0/s1","InChIKey":"FFVRRQMGGGTQRH-ZSOXWFNISA-N","Average Mass":354.45,"Monoisotopic Mass":354.19434}
{"CAS":"106145-03-3","Substance Name":"Monalazone","IUPAC Name":"4-(Chlorosulfamoyl)benzoic acid","Molecular Formula":"C7H6ClNO4S","SMILES":"OC(=O)C1=CC=C(C=C1)S(=O)(=O)NCl","InChI":"InChI=1S/C7H6ClNO4S/c8-9-14(12,13)6-3-1-5(2-4-6)7(10)11/h1-4,9H,(H,10,11)","InChIKey":"WGHSWNHOFPGMKJ-UHFFFAOYSA-N","Average Mass":235.64,"Monoisotopic Mass":234.97061}
{"CAS":"683-72-7","Substance Name":"2,2-Dichloroacetamide","IUPAC Name":"2,2-Dichloroacetamide","Molecular Formula":"C2H3Cl2NO","SMILES":"NC(=O)C(Cl)Cl","InChI":"InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)","InChIKey":"WCGGWVOVFQNRRS-UHFFFAOYSA-N","Average Mass":127.95,"Monoisotopic Mass":126.95917}
{"CAS":"24697-74-3","Substance Name":"Leonurine","IUPAC Name":"4-[(Diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate","Molecular Formula":"C14H21N3O5","SMILES":"COC1=CC(=CC(OC)=C1O)C(=O)OCCCCN=C(N)N","InChI":"InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)","InChIKey":"WNGSUWLDMZFYNZ-UHFFFAOYSA-N","Average Mass":311.338,"Monoisotopic Mass":311.14812}
{"CAS":"108-28-1","Substance Name":"Protoanemonin","IUPAC Name":"5-Methylidenefuran-2(5H)-one","Molecular Formula":"C5H4O2","SMILES":"C=C1OC(=O)C=C1","InChI":"InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2","InChIKey":"RNYZJZKPGHQTJR-UHFFFAOYSA-N","Average Mass":96.085,"Monoisotopic Mass":96.02113}
{"CAS":"162809-72-5","Substance Name":"1-[(1R,2S,3S,5S)-8-Methyl-3-[4-(1-methylethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-yl]-1-propanone","Molecular Formula":"C20H29NO","SMILES":"CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(C=C1)C(C)C)N2C","InChI":"InChI=1S/C20H29NO/c1-5-19(22)20-17(12-16-10-11-18(20)21(16)4)15-8-6-14(7-9-15)13(2)3/h6-9,13,16-18,20H,5,10-12H2,1-4H3/t16-,17+,18+,20-/m0/s1","InChIKey":"BVSOMKYAWFJCTH-XFKSJGNHSA-N","Average Mass":299.458,"Monoisotopic Mass":299.22492}
{"CAS":"868049-49-4","Substance Name":"Olodaterol","Molecular Formula":"C21H26N2O5","SMILES":"COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1","InChI":"InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1","InChIKey":"COUYJEVMBVSIHV-SFHVURJKSA-N","Average Mass":386.448,"Monoisotopic Mass":386.18417}
{"CAS":"57-92-1","Substance Name":"Streptomycin A","IUPAC Name":"N,N'-[(1R,2R,3S,4R,5R,6S)-4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine","Molecular Formula":"C21H39N7O12","SMILES":"[H][C@@]1(O[C@H]2[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC","InChI":"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1","InChIKey":"UCSJYZPVAKXKNQ-HZYVHMACSA-N","Average Mass":581.58,"Monoisotopic Mass":581.26567}
{"CAS":"32838-55-4","Substance Name":"2-Benzylpiperidine","IUPAC Name":"2-Benzylpiperidine","Molecular Formula":"C12H17N","SMILES":"C(C1CCCCN1)C1=CC=CC=C1","InChI":"InChI=1/C12H17N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-3,6-7,12-13H,4-5,8-10H2","InChIKey":"ITXCORRITGNIHP-UHFFFAOYSA-N","Average Mass":175.275,"Monoisotopic Mass":175.1361}
{"CAS":"7757-83-7","Substance Name":"Sodium sulfite","IUPAC Name":"Disodium sulfite","Molecular Formula":"Na2O3S","SMILES":"[Na+].[Na+].[O-]S([O-])=O","InChI":"InChI=1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2","InChIKey":"GEHJYWRUCIMESM-UHFFFAOYSA-L","Average Mass":126.04,"Monoisotopic Mass":125.93635}
{"CAS":"19289-77-1","Substance Name":"Estr-5-ene-3,17-dione","IUPAC Name":"Estr-5-ene-3,17-dione","Molecular Formula":"C18H24O2","SMILES":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)CC3=CC[C@@]21[H]","InChI":"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,13-16H,3-10H2,1H3/t13-,14+,15+,16-,18-/m0/s1","InChIKey":"WELNRNVZXWUOGT-QXUSFIETSA-N","Average Mass":272.388,"Monoisotopic Mass":272.17763}
{"CAS":"78-71-7","Substance Name":"3,3-Bis(chloromethyl)oxetane","IUPAC Name":"3,3-Bis(chloromethyl)oxetane","Molecular Formula":"C5H8Cl2O","SMILES":"ClCC1(CCl)COC1","InChI":"InChI=1S/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2","InChIKey":"CXURGFRDGROIKG-UHFFFAOYSA-N","Average Mass":155.02,"Monoisotopic Mass":153.99522}
{"CAS":"83864-78-2","Substance Name":"5-(Prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol","IUPAC Name":"5-(Prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol","Molecular Formula":"C18H18O3","SMILES":"OC1=C(O)C(OC2=CC=C(CC=C)C=C2)=CC(CC=C)=C1","InChI":"InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2","InChIKey":"OPGPFZQBCIAFLI-UHFFFAOYSA-N","Average Mass":282.339,"Monoisotopic Mass":282.12559}
{"CAS":"119-27-7","Substance Name":"2,4-Dinitroanisole","IUPAC Name":"1-Methoxy-2,4-dinitrobenzene","Molecular Formula":"C7H6N2O5","SMILES":"COC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O","InChI":"InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3","InChIKey":"CVYZVNVPQRKDLW-UHFFFAOYSA-N","Average Mass":198.134,"Monoisotopic Mass":198.02767}
{"CAS":"64332-37-2","Substance Name":"Megaphone","IUPAC Name":"(4R,6R)-6-[(1R,2S)-1-Hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-(prop-2-en-1-yl)cyclohex-2-en-1-one","Molecular Formula":"C22H30O6","SMILES":"CO[C@@H]1C[C@](CC=C)([C@H](C)[C@@H](O)C2=CC(OC)=C(OC)C(OC)=C2)C(=O)C=C1","InChI":"InChI=1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1","InChIKey":"JCRROBQLLRCCAV-SQKDIAQBSA-N","Average Mass":390.476,"Monoisotopic Mass":390.20424}
{"CAS":"243984-11-4","Substance Name":"Resatorvid","IUPAC Name":"Ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate","Molecular Formula":"C15H17ClFNO4S","SMILES":"CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)NC1=C(Cl)C=C(F)C=C1","InChI":"InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1","InChIKey":"LEEIJTHMHDMWLJ-CQSZACIVSA-N","Average Mass":361.81,"Monoisotopic Mass":361.05509}
{"CAS":"73207-98-4","Substance Name":"S-(2-(Diisopropylamino)ethyl) hydrogen methylphosphonothioate","IUPAC Name":"S-{2-[Di(propan-2-yl)amino]ethyl} hydrogen (S)-methylphosphonothioate","Molecular Formula":"C9H22NO2PS","SMILES":"CC(C)N(CCS[P@](C)(O)=O)C(C)C","InChI":"InChI=1S/C9H22NO2PS/c1-8(2)10(9(3)4)6-7-14-13(5,11)12/h8-9H,6-7H2,1-5H3,(H,11,12)","InChIKey":"UOXJNGFFPMOZDM-UHFFFAOYSA-N","Average Mass":239.31,"Monoisotopic Mass":239.11089}
{"CAS":"642-38-6","Substance Name":"Quebrachitol","Molecular Formula":"C7H14O6","SMILES":"CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O","InChI":"InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/s2","InChIKey":"DSCFFEYYQKSRSV-HGYTWYKLNA-N","Average Mass":194.183,"Monoisotopic Mass":194.07904}
{"CAS":"491-36-1","Substance Name":"4(3H)​-​Quinazolinone","IUPAC Name":"Quinazolin-4(3H)-one","Molecular Formula":"C8H6N2O","SMILES":"O=C1NC=NC2=C1C=CC=C2","InChI":"InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)","InChIKey":"QMNUDYFKZYBWQX-UHFFFAOYSA-N","Average Mass":146.149,"Monoisotopic Mass":146.04801}
{"CAS":"NOCAS_1336173","Substance Name":"4,4'-Dinitro-3,3'-diazenofuroxan","Molecular Formula":"C4N8O8","SMILES":"[O-][N+](=O)C1=[N+]([O-])ON=C1\\N=N\\C1=NO[N+]([O-])=C1[N+]([O-])=O","InChI":"InChI=1S/C4N8O8/c13-9(14)3-1(7-19-11(3)17)5-6-2-4(10(15)16)12(18)20-8-2/b6-5+","InChIKey":"OWPQEEJZQLEILY-AATRIKPKSA-N","Average Mass":288.092,"Monoisotopic Mass":287.98391}
{"CAS":"29041-35-8","Substance Name":"Matricin","IUPAC Name":"(3S,3aR,4S,9R,9aS,9bS)-9-Hydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl acetate","Molecular Formula":"C17H22O5","SMILES":"[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@H](CC(C)=C1C=C[C@@](C)(O)[C@]21[H])OC(C)=O","InChI":"InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1","InChIKey":"SYTRJRUSWMMZLV-VQGWEXQJSA-N","Average Mass":306.358,"Monoisotopic Mass":306.14672}
{"CAS":"567-61-3","Substance Name":"6-Methylsalicylic acid","IUPAC Name":"2-Hydroxy-6-methylbenzoic acid","Molecular Formula":"C8H8O3","SMILES":"CC1=C(C(O)=O)C(O)=CC=C1","InChI":"InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)","InChIKey":"HCJMNOSIAGSZBM-UHFFFAOYSA-N","Average Mass":152.149,"Monoisotopic Mass":152.04734}
{"CAS":"135-09-1","Substance Name":"Hydroflumethiazide","IUPAC Name":"1,1-Dioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide","Molecular Formula":"C8H8F3N3O4S2","SMILES":"NS(=O)(=O)C1=C(C=C2NCNS(=O)(=O)C2=C1)C(F)(F)F","InChI":"InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)","InChIKey":"DMDGGSIALPNSEE-UHFFFAOYSA-N","Average Mass":331.28,"Monoisotopic Mass":330.99083}
{"CAS":"52263-97-5","Substance Name":"2,2-Diethoxytetrahydrofuran","IUPAC Name":"2,2-Diethoxyoxolane","Molecular Formula":"C8H16O3","SMILES":"CCOC1(CCCO1)OCC","InChI":"InChI=1S/C8H16O3/c1-3-9-8(10-4-2)6-5-7-11-8/h3-7H2,1-2H3","InChIKey":"HRKTYSDVSRVOIP-UHFFFAOYSA-N","Average Mass":160.213,"Monoisotopic Mass":160.10994}
{"CAS":"NOCAS_871836","Substance Name":"17-Oxoestra-1,3,5(10)-triene-3,16-diyl diacetate","IUPAC Name":"17-Oxoestra-1,3,5(10)-triene-3,16-diyl diacetate","Molecular Formula":"C22H26O5","SMILES":"CC(=O)OC1CC2C3CCC4=C(C=CC(OC(C)=O)=C4)C3CCC2(C)C1=O","InChI":"InChI=1/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(21(22)25)27-13(2)24/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3","InChIKey":"QZQSENRWYLQIPC-UHFFFAOYSA-N","Average Mass":370.445,"Monoisotopic Mass":370.17802}
{"CAS":"53124-00-8","Substance Name":"Starch, hydrogen phosphate, 2-hydroxypropyl ether"}
{"CAS":"14567-61-4","Substance Name":"Grunerite","Molecular Formula":"Fe7H2O24Si8","SMILES":"[OH-].[OH-].[O--].[O--].[Fe++].[Fe++].[Fe++].[Fe++].[Fe++].[Fe++].[Fe++].[O-][Si](=O)O[Si]([O-])=O.[O-][Si](=O)O[Si]([O-])=O.[O-][Si](=O)O[Si]([O-])=O.[O-][Si](=O)O[Si]([O-])=O","InChI":"InChI=1S/7Fe.4O5Si2.2H2O.2O/c;;;;;;;4*1-6(2)5-7(3)4;;;;/h;;;;;;;;;;;2*1H2;;/q7*+2;4*-2;;;2*-2/p-2","InChIKey":"CMJHUHJIAPINES-UHFFFAOYSA-L","Average Mass":1001.587,"Monoisotopic Mass":1001.25356}
{"CAS":"25646-71-3","Substance Name":"Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-, sulfate (2:3)","IUPAC Name":"Sulfuric acid--N-{2-[(4-amino-3-methylphenyl)(ethyl)amino]ethyl}methanesulfonamide (3/2)","Molecular Formula":"C24H48N6O16S5","SMILES":"OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.CCN(CCNS(C)(=O)=O)C1=CC(C)=C(N)C=C1.CCN(CCNS(C)(=O)=O)C1=CC(C)=C(N)C=C1","InChI":"InChI=1S/2C12H21N3O2S.3H2O4S/c2*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;3*1-5(2,3)4/h2*5-6,9,14H,4,7-8,13H2,1-3H3;3*(H2,1,2,3,4)","InChIKey":"NPDFXFLCEDDWEG-UHFFFAOYSA-N","Average Mass":836.97,"Monoisotopic Mass":836.17304}
{"CAS":"59-63-2","Substance Name":"Isocarboxazid","IUPAC Name":"N'-Benzyl-5-methyl-1,2-oxazole-3-carbohydrazide","Molecular Formula":"C12H13N3O2","SMILES":"CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1","InChI":"InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)","InChIKey":"XKFPYPQQHFEXRZ-UHFFFAOYSA-N","Average Mass":231.255,"Monoisotopic Mass":231.10078}
{"CAS":"156053-89-3","Substance Name":"Alvimopan","IUPAC Name":"N-[(2S)-2-{[(3R,4R)-4-(3-Hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine","Molecular Formula":"C25H32N2O4","SMILES":"C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1","InChI":"InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1","InChIKey":"UPNUIXSCZBYVBB-JVFUWBCBSA-N","Average Mass":424.541,"Monoisotopic Mass":424.23621}
{"CAS":"13966-81-9","Substance Name":"Chromium dihydride","Molecular Formula":"CrH2","SMILES":"[H-].[H-].[Cr++]","InChI":"InChI=1S/Cr.2H/q+2;2*-1","InChIKey":"NLGNUSWDGVGYOY-UHFFFAOYSA-N","Average Mass":54.012,"Monoisotopic Mass":53.95616}
{"CAS":"135354-02-8","Substance Name":"Xaliproden","IUPAC Name":"1-[2-(Naphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine","Molecular Formula":"C24H22F3N","SMILES":"FC(F)(F)C1=CC=CC(=C1)C1=CCN(CCC2=CC=C3C=CC=CC3=C2)CC1","InChI":"InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2","InChIKey":"WJJYZXPHLSLMGE-UHFFFAOYSA-N","Average Mass":381.442,"Monoisotopic Mass":381.17043}
{"CAS":"NOCAS_1032319","Substance Name":"MIN-117","Molecular Formula":"C25H25Cl2N3O4","SMILES":"CC1=NN=C(O1)C1=CC2=C(O1)C=CC=C2OC[C@@H](O)CN1CCC(CC1)C1=CC(Cl)=C(Cl)C=C1","InChI":"InChI=1S/C25H25Cl2N3O4/c1-15-28-29-25(33-15)24-12-19-22(3-2-4-23(19)34-24)32-14-18(31)13-30-9-7-16(8-10-30)17-5-6-20(26)21(27)11-17/h2-6,11-12,16,18,31H,7-10,13-14H2,1H3/t18-/m0/s1","InChIKey":"XIYDIPLATGRHEC-SFHVURJKSA-N","Average Mass":502.39,"Monoisotopic Mass":501.12221}
{"CAS":"27137-85-5","Substance Name":"Dichloro(trichlorosilyl)benzene","Molecular Formula":"C6H3Cl5Si","SMILES":"Cl*.ClC1=CC=CC=C1.Cl[Si](Cl)(Cl)* |c:4,6,t:2,lp:0:3,2:3,9:3,11:3,12:3,m:1:6.7.8,13:4.5.6.7.8|","Average Mass":280.43,"Monoisotopic Mass":277.84467}
{"CAS":"473-90-5","Substance Name":"Oxopropanedioic acid","IUPAC Name":"Oxopropanedioic acid","Molecular Formula":"C3H2O5","SMILES":"OC(=O)C(=O)C(O)=O","InChI":"InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)","InChIKey":"XEEVLJKYYUVTRC-UHFFFAOYSA-N","Average Mass":118.044,"Monoisotopic Mass":117.99022}
{"CAS":"18656-89-8","Substance Name":"5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide","IUPAC Name":"5-Bromo-4-chloro-1H-indol-3-yl beta-D-glucopyranosiduronic acid","Molecular Formula":"C14H13BrClNO7","SMILES":"O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=C2C(Cl)=C(Br)C=C3)O[C@@H]([C@H]1O)C(O)=O","InChI":"InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1","InChIKey":"DHJFFLKPAYHPHU-BYNIDDHOSA-N","Average Mass":422.61,"Monoisotopic Mass":420.95639}